Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1424. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Ald er\Exo Diels Alder TS gd GF PRINT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02336 0.70338 -0.70246 C -2.02355 -0.70294 -0.70262 C -1.0944 -1.35484 0.1009 C -0.70313 -0.77071 1.43432 C -0.70313 0.77026 1.43456 C -1.09393 1.3548 0.10115 H -0.93511 -2.42868 0.00784 H -2.61828 -1.24788 -1.42878 H -2.61795 1.24866 -1.42849 H -0.93448 2.42867 0.00848 H -1.42198 1.1419 2.19451 H 0.28819 1.16008 1.74163 H -1.42162 -1.1426 2.19448 H 0.28834 -1.16062 1.74084 C 0.62824 -0.70025 -0.9964 O 1.69729 -1.16506 -0.19901 C 2.36136 -0.00017 0.35907 C 0.62822 0.70062 -0.99607 H 2.21845 -0.00042 1.4473 H 3.40329 -0.00014 0.0121 O 1.69737 1.165 -0.19848 H 0.36823 1.41687 -1.75215 H 0.36773 -1.41629 -1.75247 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 estimate D2E/DX2 ! ! R2 R(1,6) 1.3907 estimate D2E/DX2 ! ! R3 R(1,9) 1.0853 estimate D2E/DX2 ! ! R4 R(2,3) 1.3907 estimate D2E/DX2 ! ! R5 R(2,8) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.5074 estimate D2E/DX2 ! ! R7 R(3,7) 1.0896 estimate D2E/DX2 ! ! R8 R(3,15) 2.1448 estimate D2E/DX2 ! ! R9 R(4,5) 1.541 estimate D2E/DX2 ! ! R10 R(4,13) 1.1101 estimate D2E/DX2 ! ! R11 R(4,14) 1.1086 estimate D2E/DX2 ! ! R12 R(5,6) 1.5074 estimate D2E/DX2 ! ! R13 R(5,11) 1.1101 estimate D2E/DX2 ! ! R14 R(5,12) 1.1086 estimate D2E/DX2 ! ! R15 R(6,10) 1.0896 estimate D2E/DX2 ! ! R16 R(6,18) 2.1442 estimate D2E/DX2 ! ! R17 R(12,19) 2.2714 estimate D2E/DX2 ! ! R18 R(14,19) 2.271 estimate D2E/DX2 ! ! R19 R(15,16) 1.4124 estimate D2E/DX2 ! ! R20 R(15,18) 1.4009 estimate D2E/DX2 ! ! R21 R(15,23) 1.0734 estimate D2E/DX2 ! ! R22 R(16,17) 1.4524 estimate D2E/DX2 ! ! R23 R(17,19) 1.0976 estimate D2E/DX2 ! ! R24 R(17,20) 1.0982 estimate D2E/DX2 ! ! R25 R(17,21) 1.4524 estimate D2E/DX2 ! ! R26 R(18,21) 1.4124 estimate D2E/DX2 ! ! R27 R(18,22) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9417 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.1489 estimate D2E/DX2 ! ! A3 A(6,1,9) 121.1548 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.9446 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.1476 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.1537 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1906 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.6863 estimate D2E/DX2 ! ! A9 A(2,3,15) 95.6215 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.8034 estimate D2E/DX2 ! ! A11 A(4,3,15) 97.2278 estimate D2E/DX2 ! ! A12 A(7,3,15) 98.0292 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.8076 estimate D2E/DX2 ! ! A14 A(3,4,13) 107.9328 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.9032 estimate D2E/DX2 ! ! A16 A(5,4,13) 109.5656 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.5899 estimate D2E/DX2 ! ! A18 A(13,4,14) 105.7644 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.8076 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.5652 estimate D2E/DX2 ! ! A21 A(4,5,12) 110.5899 estimate D2E/DX2 ! ! A22 A(6,5,11) 107.9293 estimate D2E/DX2 ! ! A23 A(6,5,12) 109.906 estimate D2E/DX2 ! ! A24 A(11,5,12) 105.7656 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.183 estimate D2E/DX2 ! ! A26 A(1,6,10) 120.6849 estimate D2E/DX2 ! ! A27 A(1,6,18) 95.6334 estimate D2E/DX2 ! ! A28 A(5,6,10) 114.8014 estimate D2E/DX2 ! ! A29 A(5,6,18) 97.2448 estimate D2E/DX2 ! ! A30 A(10,6,18) 98.0269 estimate D2E/DX2 ! ! A31 A(5,12,19) 122.9813 estimate D2E/DX2 ! ! A32 A(4,14,19) 123.0017 estimate D2E/DX2 ! ! A33 A(3,15,16) 102.6302 estimate D2E/DX2 ! ! A34 A(3,15,18) 107.7625 estimate D2E/DX2 ! ! A35 A(3,15,23) 87.8133 estimate D2E/DX2 ! ! A36 A(16,15,18) 109.2068 estimate D2E/DX2 ! ! A37 A(16,15,23) 111.2128 estimate D2E/DX2 ! ! A38 A(18,15,23) 131.8539 estimate D2E/DX2 ! ! A39 A(15,16,17) 107.4019 estimate D2E/DX2 ! ! A40 A(16,17,19) 108.7396 estimate D2E/DX2 ! ! A41 A(16,17,20) 108.2054 estimate D2E/DX2 ! ! A42 A(16,17,21) 106.6728 estimate D2E/DX2 ! ! A43 A(19,17,20) 115.8997 estimate D2E/DX2 ! ! A44 A(19,17,21) 108.7407 estimate D2E/DX2 ! ! A45 A(20,17,21) 108.2063 estimate D2E/DX2 ! ! A46 A(6,18,15) 107.7718 estimate D2E/DX2 ! ! A47 A(6,18,21) 102.6326 estimate D2E/DX2 ! ! A48 A(6,18,22) 87.8408 estimate D2E/DX2 ! ! A49 A(15,18,21) 109.2028 estimate D2E/DX2 ! ! A50 A(15,18,22) 131.8426 estimate D2E/DX2 ! ! A51 A(21,18,22) 111.205 estimate D2E/DX2 ! ! A52 A(12,19,14) 61.4468 estimate D2E/DX2 ! ! A53 A(12,19,17) 103.8282 estimate D2E/DX2 ! ! A54 A(14,19,17) 103.8237 estimate D2E/DX2 ! ! A55 A(17,21,18) 107.4026 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0044 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -170.1645 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 170.1704 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0015 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -35.3027 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 169.2748 estimate D2E/DX2 ! ! D7 D(2,1,6,18) 66.4663 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 154.6352 estimate D2E/DX2 ! ! D9 D(9,1,6,10) -0.7873 estimate D2E/DX2 ! ! D10 D(9,1,6,18) -103.5958 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 35.286 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -169.2613 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -66.4573 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -154.649 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 0.8037 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 103.6077 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -33.6043 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 87.5894 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -157.5214 estimate D2E/DX2 ! ! D20 D(7,3,4,5) 169.5731 estimate D2E/DX2 ! ! D21 D(7,3,4,13) -69.2333 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 45.6559 estimate D2E/DX2 ! ! D23 D(15,3,4,5) 67.233 estimate D2E/DX2 ! ! D24 D(15,3,4,13) -171.5734 estimate D2E/DX2 ! ! D25 D(15,3,4,14) -56.6842 estimate D2E/DX2 ! ! D26 D(2,3,15,16) 173.4648 estimate D2E/DX2 ! ! D27 D(2,3,15,18) 58.2638 estimate D2E/DX2 ! ! D28 D(2,3,15,23) -75.2802 estimate D2E/DX2 ! ! D29 D(4,3,15,16) 52.0092 estimate D2E/DX2 ! ! D30 D(4,3,15,18) -63.1918 estimate D2E/DX2 ! ! D31 D(4,3,15,23) 163.2642 estimate D2E/DX2 ! ! D32 D(7,3,15,16) -64.4104 estimate D2E/DX2 ! ! D33 D(7,3,15,18) -179.6114 estimate D2E/DX2 ! ! D34 D(7,3,15,23) 46.8446 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.021 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.2354 estimate D2E/DX2 ! ! D37 D(3,4,5,12) -123.5623 estimate D2E/DX2 ! ! D38 D(13,4,5,6) -120.2821 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -0.0258 estimate D2E/DX2 ! ! D40 D(13,4,5,12) 116.1766 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 123.5167 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -116.2269 estimate D2E/DX2 ! ! D43 D(14,4,5,12) -0.0246 estimate D2E/DX2 ! ! D44 D(3,4,14,19) 98.6653 estimate D2E/DX2 ! ! D45 D(5,4,14,19) -26.5332 estimate D2E/DX2 ! ! D46 D(13,4,14,19) -145.0732 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 33.6396 estimate D2E/DX2 ! ! D48 D(4,5,6,10) -169.5661 estimate D2E/DX2 ! ! D49 D(4,5,6,18) -67.2205 estimate D2E/DX2 ! ! D50 D(11,5,6,1) -87.5511 estimate D2E/DX2 ! ! D51 D(11,5,6,10) 69.2432 estimate D2E/DX2 ! ! D52 D(11,5,6,18) 171.5888 estimate D2E/DX2 ! ! D53 D(12,5,6,1) 157.5587 estimate D2E/DX2 ! ! D54 D(12,5,6,10) -45.6469 estimate D2E/DX2 ! ! D55 D(12,5,6,18) 56.6986 estimate D2E/DX2 ! ! D56 D(4,5,12,19) 26.562 estimate D2E/DX2 ! ! D57 D(6,5,12,19) -98.6384 estimate D2E/DX2 ! ! D58 D(11,5,12,19) 145.1023 estimate D2E/DX2 ! ! D59 D(1,6,18,15) -58.2622 estimate D2E/DX2 ! ! D60 D(1,6,18,21) -173.4635 estimate D2E/DX2 ! ! D61 D(1,6,18,22) 75.2832 estimate D2E/DX2 ! ! D62 D(5,6,18,15) 63.1915 estimate D2E/DX2 ! ! D63 D(5,6,18,21) -52.0099 estimate D2E/DX2 ! ! D64 D(5,6,18,22) -163.2632 estimate D2E/DX2 ! ! D65 D(10,6,18,15) 179.6123 estimate D2E/DX2 ! ! D66 D(10,6,18,21) 64.411 estimate D2E/DX2 ! ! D67 D(10,6,18,22) -46.8423 estimate D2E/DX2 ! ! D68 D(5,12,19,14) -29.1298 estimate D2E/DX2 ! ! D69 D(5,12,19,17) 69.2768 estimate D2E/DX2 ! ! D70 D(4,14,19,12) 29.1184 estimate D2E/DX2 ! ! D71 D(4,14,19,17) -69.2957 estimate D2E/DX2 ! ! D72 D(3,15,16,17) -112.0815 estimate D2E/DX2 ! ! D73 D(18,15,16,17) 2.0685 estimate D2E/DX2 ! ! D74 D(23,15,16,17) 155.3376 estimate D2E/DX2 ! ! D75 D(3,15,18,6) -0.0016 estimate D2E/DX2 ! ! D76 D(3,15,18,21) 110.781 estimate D2E/DX2 ! ! D77 D(3,15,18,22) -103.5284 estimate D2E/DX2 ! ! D78 D(16,15,18,6) -110.7788 estimate D2E/DX2 ! ! D79 D(16,15,18,21) 0.0038 estimate D2E/DX2 ! ! D80 D(16,15,18,22) 145.6944 estimate D2E/DX2 ! ! D81 D(23,15,18,6) 103.4823 estimate D2E/DX2 ! ! D82 D(23,15,18,21) -145.7351 estimate D2E/DX2 ! ! D83 D(23,15,18,22) -0.0446 estimate D2E/DX2 ! ! D84 D(15,16,17,19) 113.838 estimate D2E/DX2 ! ! D85 D(15,16,17,20) -119.4974 estimate D2E/DX2 ! ! D86 D(15,16,17,21) -3.2762 estimate D2E/DX2 ! ! D87 D(16,17,19,12) -89.6407 estimate D2E/DX2 ! ! D88 D(16,17,19,14) -26.1509 estimate D2E/DX2 ! ! D89 D(20,17,19,12) 148.2539 estimate D2E/DX2 ! ! D90 D(20,17,19,14) -148.2563 estimate D2E/DX2 ! ! D91 D(21,17,19,12) 26.1463 estimate D2E/DX2 ! ! D92 D(21,17,19,14) 89.6361 estimate D2E/DX2 ! ! D93 D(16,17,21,18) 3.2785 estimate D2E/DX2 ! ! D94 D(19,17,21,18) -113.8349 estimate D2E/DX2 ! ! D95 D(20,17,21,18) 119.4991 estimate D2E/DX2 ! ! D96 D(6,18,21,17) 112.0855 estimate D2E/DX2 ! ! D97 D(15,18,21,17) -2.0747 estimate D2E/DX2 ! ! D98 D(22,18,21,17) -155.3044 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023357 0.703384 -0.702464 2 6 0 -2.023549 -0.702942 -0.702615 3 6 0 -1.094402 -1.354839 0.100896 4 6 0 -0.703126 -0.770709 1.434319 5 6 0 -0.703132 0.770256 1.434558 6 6 0 -1.093930 1.354805 0.101151 7 1 0 -0.935106 -2.428682 0.007841 8 1 0 -2.618285 -1.247878 -1.428784 9 1 0 -2.617950 1.248657 -1.428486 10 1 0 -0.934482 2.428668 0.008480 11 1 0 -1.421979 1.141896 2.194512 12 1 0 0.288190 1.160077 1.741626 13 1 0 -1.421625 -1.142596 2.194478 14 1 0 0.288338 -1.160621 1.740844 15 6 0 0.628236 -0.700246 -0.996402 16 8 0 1.697289 -1.165057 -0.199013 17 6 0 2.361356 -0.000169 0.359074 18 6 0 0.628219 0.700616 -0.996069 19 1 0 2.218445 -0.000421 1.447297 20 1 0 3.403293 -0.000136 0.012102 21 8 0 1.697374 1.164997 -0.198484 22 1 0 0.368229 1.416868 -1.752147 23 1 0 0.367728 -1.416288 -1.752472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406326 0.000000 3 C 2.396794 1.390652 0.000000 4 C 2.912353 2.512886 1.507422 0.000000 5 C 2.512833 2.912271 2.539247 1.540966 0.000000 6 C 1.390676 2.396780 2.709643 2.539266 1.507446 7 H 3.390967 2.160470 1.089575 2.199438 3.510347 8 H 2.165388 1.085351 2.161846 3.477482 3.992418 9 H 1.085344 2.165396 3.382070 3.992499 3.477415 10 H 2.160485 3.390974 3.788012 3.510350 2.199442 11 H 2.991057 3.486927 3.274786 2.180070 1.110130 12 H 3.394907 3.845685 3.305806 2.192049 1.108589 13 H 3.487406 2.991447 2.129603 1.110127 2.180073 14 H 3.845543 3.394817 2.153862 1.108598 2.192057 15 C 3.014552 2.668011 2.144770 2.772345 3.137592 16 O 4.193774 3.783094 2.814161 2.930064 3.489414 17 C 4.565912 4.566012 3.720760 3.337804 3.337860 18 C 2.667782 3.014624 2.897524 3.137524 2.772235 19 H 4.807254 4.807304 3.823899 3.021438 3.021542 20 H 5.518521 5.518639 4.698124 4.413521 4.413571 21 O 3.782978 4.193878 3.772694 3.489327 2.930030 22 H 2.707504 3.363884 3.640799 4.010843 3.423596 23 H 3.363452 2.707262 2.361477 3.423322 4.010595 6 7 8 9 10 6 C 0.000000 7 H 3.787968 0.000000 8 H 3.382058 2.508241 0.000000 9 H 2.161874 4.291598 2.496535 0.000000 10 H 1.089584 4.857349 4.291609 2.508259 0.000000 11 H 2.129579 4.215163 4.502271 3.816787 2.583055 12 H 2.153911 4.169131 4.929233 4.301524 2.471445 13 H 3.275120 2.583040 3.817211 4.502794 4.215427 14 H 3.305545 2.471455 4.301466 4.929076 4.168857 15 C 2.897191 2.537723 3.320656 3.810859 3.638953 16 O 3.772361 2.927292 4.488137 5.094989 4.459163 17 C 3.720414 4.109465 5.435995 5.435847 4.109101 18 C 2.144213 3.639275 3.810991 3.320384 2.537187 19 H 3.823686 4.232419 5.763848 5.763770 4.232211 20 H 4.697745 4.971877 6.316044 6.315865 4.971458 21 O 2.813750 4.459490 5.095147 4.487977 2.926835 22 H 2.361456 4.425437 4.015557 3.008375 2.412593 23 H 3.640236 2.412679 3.008223 4.015118 4.424973 11 12 13 14 15 11 H 0.000000 12 H 1.769213 0.000000 13 H 2.284492 2.903592 0.000000 14 H 2.903892 2.320698 1.769204 0.000000 15 C 4.216492 3.327646 3.818288 2.796425 0.000000 16 O 4.558600 3.340343 3.931530 2.397542 1.412357 17 C 4.357381 2.748752 4.357154 2.748334 2.308924 18 C 3.818095 2.796729 4.216500 3.327223 1.400861 19 H 3.887918 2.271402 3.887538 2.271024 2.998364 20 H 5.417602 3.747161 5.417363 3.746762 3.034497 21 O 3.931581 2.397885 4.558444 3.339892 2.293221 22 H 4.342416 3.504111 5.032920 4.341753 2.262946 23 H 5.032499 4.341970 4.342247 3.503559 1.073416 16 17 18 19 20 16 O 0.000000 17 C 1.452382 0.000000 18 C 2.293239 2.308956 0.000000 19 H 2.082863 1.097567 2.998384 0.000000 20 H 2.076551 1.098191 3.034551 1.861089 0.000000 21 O 2.330055 1.452362 1.412405 2.082860 2.076545 22 H 3.293169 3.230759 1.073437 3.958339 3.785774 23 H 2.060117 3.230878 2.263024 3.958327 3.786009 21 22 23 21 O 0.000000 22 H 2.060082 0.000000 23 H 3.293307 2.833155 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023357 0.703384 -0.702464 2 6 0 -2.023549 -0.702942 -0.702615 3 6 0 -1.094402 -1.354839 0.100896 4 6 0 -0.703126 -0.770709 1.434319 5 6 0 -0.703132 0.770256 1.434558 6 6 0 -1.093930 1.354805 0.101151 7 1 0 -0.935106 -2.428682 0.007841 8 1 0 -2.618285 -1.247878 -1.428784 9 1 0 -2.617950 1.248657 -1.428486 10 1 0 -0.934482 2.428668 0.008480 11 1 0 -1.421979 1.141896 2.194512 12 1 0 0.288190 1.160077 1.741626 13 1 0 -1.421625 -1.142596 2.194478 14 1 0 0.288338 -1.160621 1.740844 15 6 0 0.628236 -0.700246 -0.996402 16 8 0 1.697289 -1.165057 -0.199013 17 6 0 2.361356 -0.000169 0.359074 18 6 0 0.628219 0.700615 -0.996069 19 1 0 2.218445 -0.000421 1.447297 20 1 0 3.403293 -0.000136 0.012102 21 8 0 1.697374 1.164997 -0.198484 22 1 0 0.368229 1.416868 -1.752147 23 1 0 0.367728 -1.416288 -1.752472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000318 1.0978052 1.0231829 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823589745246 1.329202997138 -1.327465202973 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 -3.823589745246 1.329202997138 -1.327465202973 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 -3.823589745246 1.329202997138 -1.327465202973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823589745246 1.329202997138 -1.327465202973 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.823953105428 -1.328367977521 -1.327750305955 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 -3.823953105428 -1.328367977521 -1.327750305955 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 -3.823953105428 -1.328367977521 -1.327750305955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.823953105428 -1.328367977521 -1.327750305955 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.068120628095 -2.560273794119 0.190665693368 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 -2.068120628095 -2.560273794119 0.190665693368 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 -2.068120628095 -2.560273794119 0.190665693368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.068120628095 -2.560273794119 0.190665693368 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.328715199349 -1.456429505321 2.710469925967 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 -1.328715199349 -1.456429505321 2.710469925967 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 -1.328715199349 -1.456429505321 2.710469925967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.328715199349 -1.456429505321 2.710469925967 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.328726647099 1.455573610054 2.710920946903 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 C5 Shell 18 SP 3 bf 62 - 65 -1.328726647099 1.455573610054 2.710920946903 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 C5 Shell 19 SP 1 bf 66 - 69 -1.328726647099 1.455573610054 2.710920946903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.328726647099 1.455573610054 2.710920946903 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.067227933351 2.560209979586 0.191148159347 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 C6 Shell 22 SP 3 bf 77 - 80 -2.067227933351 2.560209979586 0.191148159347 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 C6 Shell 23 SP 1 bf 81 - 84 -2.067227933351 2.560209979586 0.191148159347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.067227933351 2.560209979586 0.191148159347 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.767094779017 -4.589543068734 0.014817284764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.767094779017 -4.589543068734 0.014817284764 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.947840663495 -2.358148418438 -2.700009765002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.947840663495 -2.358148418438 -2.700009765002 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.947209375118 2.359619031622 -2.699447968320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.947209375118 2.359619031622 -2.699447968320 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.765914972621 4.589516726645 0.016025689037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.765914972621 4.589516726645 0.016025689037 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.687151646932 2.157870770537 4.147027486761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.687151646932 2.157870770537 4.147027486761 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.544600027675 2.192227612369 3.291195805713 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 0.544600027675 2.192227612369 3.291195805713 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.686481631550 -2.159194312609 4.146962404593 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 -2.686481631550 -2.159194312609 4.146962404593 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.544880022387 -2.193256649479 3.289717643034 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 0.544880022387 -2.193256649479 3.289717643034 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.187194893688 -1.323272659123 -1.882927655302 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 1.187194893688 -1.323272659123 -1.882927655302 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 1.187194893688 -1.323272659123 -1.882927655302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.187194893688 -1.323272659123 -1.882927655302 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.207411320264 -2.201639308177 -0.376080275906 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 O16 Shell 46 SP 3 bf 123 - 126 3.207411320264 -2.201639308177 -0.376080275906 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 O16 Shell 47 SP 1 bf 127 - 130 3.207411320264 -2.201639308177 -0.376080275906 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.207411320264 -2.201639308177 -0.376080275906 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.462316484010 -0.000318767192 0.678551973822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.462316484010 -0.000318767192 0.678551973822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.462316484010 -0.000318767192 0.678551973822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.462316484010 -0.000318767192 0.678551973822 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.187161127909 1.323971415754 -1.882297015897 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 C18 Shell 54 SP 3 bf 153 - 156 1.187161127909 1.323971415754 -1.882297015897 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 C18 Shell 55 SP 1 bf 157 - 160 1.187161127909 1.323971415754 -1.882297015897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.187161127909 1.323971415754 -1.882297015897 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 4.192253568071 -0.000794883322 2.734994848411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 4.192253568071 -0.000794883322 2.734994848411 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 6.431292307395 -0.000256541209 0.022868538542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 6.431292307395 -0.000256541209 0.022868538542 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.207572916779 2.201525722699 -0.375079798200 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 O21 Shell 62 SP 3 bf 172 - 175 3.207572916779 2.201525722699 -0.375079798200 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 O21 Shell 63 SP 1 bf 176 - 179 3.207572916779 2.201525722699 -0.375079798200 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.207572916779 2.201525722699 -0.375079798200 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.695852574181 2.677492143271 -3.311078240271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.695852574181 2.677492143271 -3.311078240271 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.694905190443 -2.676395522353 -3.311692250086 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 0.694905190443 -2.676395522353 -3.311692250086 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4911756961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481858780 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23678 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42829 1.44447 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77199 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99394 Alpha virt. eigenvalues -- 2.00536 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40984 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52544 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69856 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00057 -0.00131 0.00029 0.00046 0.00133 7 3PX 0.00028 -0.00052 0.00030 0.00004 0.00070 8 3PY -0.00024 0.00002 -0.00026 0.00012 -0.00044 9 3PZ 0.00022 -0.00031 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 19 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00139 0.00033 0.00029 0.00047 -0.00133 22 3PX -0.00057 0.00019 0.00030 0.00004 -0.00070 23 3PY -0.00007 0.00023 0.00026 -0.00011 -0.00044 24 3PZ -0.00034 0.00016 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00002 0.00018 -0.00046 -0.00109 33 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00135 -0.00039 -0.00117 0.00185 0.00515 37 3PX -0.00023 -0.00012 -0.00025 0.00102 0.00111 38 3PY 0.00062 -0.00019 -0.00082 0.00044 0.00184 39 3PZ -0.00029 -0.00019 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 47 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 48 2PX 0.00004 -0.00002 -0.00009 -0.00013 -0.00014 49 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 50 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 51 3S -0.00028 0.00070 0.00078 -0.00016 0.00023 52 3PX 0.00003 0.00012 0.00010 0.00061 0.00159 53 3PY -0.00036 0.00014 0.00001 0.00020 0.00098 54 3PZ 0.00053 -0.00029 -0.00057 -0.00026 -0.00039 55 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 56 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 58 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 59 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 62 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 63 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 64 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 65 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 66 3S 0.00073 -0.00015 0.00078 -0.00016 -0.00023 67 3PX 0.00011 0.00005 0.00010 0.00062 -0.00159 68 3PY -0.00020 0.00033 -0.00001 -0.00021 0.00098 69 3PZ -0.00038 0.00047 -0.00057 -0.00027 0.00039 70 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 71 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 72 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 73 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 74 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 75 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 76 6 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 77 2S 0.00005 -0.00015 0.00018 -0.00047 0.00108 78 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 79 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 80 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 81 3S -0.00062 0.00126 -0.00118 0.00190 -0.00513 82 3PX -0.00007 -0.00025 -0.00025 0.00103 -0.00110 83 3PY 0.00030 -0.00058 0.00082 -0.00045 0.00183 84 3PZ -0.00014 -0.00032 -0.00040 -0.00009 0.00005 85 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 88 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 89 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 90 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 91 7 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 92 2S 0.00013 -0.00004 -0.00027 -0.00006 0.00002 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 94 2S -0.00010 0.00008 0.00014 -0.00020 -0.00037 95 9 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 96 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 97 10 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 98 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 99 11 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 100 2S 0.00011 -0.00016 0.00017 0.00052 -0.00087 101 12 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 102 2S 0.00003 -0.00047 0.00006 -0.00040 0.00042 103 13 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 104 2S -0.00017 0.00008 0.00017 0.00052 0.00088 105 14 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 106 2S -0.00047 -0.00006 0.00006 -0.00040 -0.00043 107 15 C 1S 0.00001 0.00000 -0.00014 0.69891 0.70561 108 2S 0.00025 0.00010 -0.00042 0.03454 0.03608 109 2PX 0.00026 -0.00002 0.00001 0.00033 0.00027 110 2PY -0.00015 -0.00003 -0.00013 -0.00018 0.00017 111 2PZ 0.00019 0.00000 0.00001 0.00059 0.00072 112 3S -0.00216 -0.00004 0.00097 -0.00785 -0.02205 113 3PX -0.00101 0.00029 0.00065 0.00011 -0.00052 114 3PY 0.00071 0.00007 0.00051 0.00069 -0.00572 115 3PZ -0.00086 0.00029 0.00076 -0.00110 -0.00435 116 4XX 0.00014 -0.00002 0.00006 -0.00633 -0.00609 117 4YY 0.00011 -0.00009 -0.00004 -0.00636 -0.00574 118 4ZZ 0.00007 -0.00002 -0.00005 -0.00628 -0.00599 119 4XY -0.00009 -0.00003 0.00004 -0.00008 0.00006 120 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 121 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 122 16 O 1S 0.98876 0.08845 -0.00008 -0.00005 -0.00016 123 2S 0.02560 0.00236 -0.00007 -0.00002 -0.00050 124 2PX -0.00020 -0.00002 -0.00008 0.00008 0.00004 125 2PY 0.00086 0.00007 0.00000 0.00003 -0.00003 126 2PZ -0.00014 0.00000 -0.00006 0.00006 0.00002 127 3S 0.01302 0.00099 0.00167 0.00068 0.00466 128 3PX -0.00040 0.00006 0.00058 -0.00050 -0.00093 129 3PY 0.00036 0.00012 -0.00011 -0.00053 0.00056 130 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00017 131 4XX -0.00818 -0.00070 -0.00017 -0.00020 -0.00038 132 4YY -0.00826 -0.00077 -0.00050 -0.00006 -0.00044 133 4ZZ -0.00818 -0.00070 -0.00007 -0.00015 -0.00042 134 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 135 4XZ -0.00004 -0.00003 -0.00018 -0.00029 -0.00034 136 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 137 17 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 138 2S 0.00017 0.00020 0.04855 -0.00060 0.00000 139 2PX -0.00011 -0.00013 -0.00076 -0.00006 0.00000 140 2PY -0.00030 0.00025 0.00000 0.00000 0.00013 141 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 142 3S -0.00178 -0.00213 -0.01409 0.00255 0.00001 143 3PX 0.00032 0.00038 0.00091 -0.00117 -0.00001 144 3PY 0.00080 -0.00067 0.00000 0.00000 0.00010 145 3PZ 0.00030 0.00036 0.00027 -0.00089 0.00000 146 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 147 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 148 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 149 4XY 0.00014 -0.00011 0.00000 0.00000 0.00000 150 4XZ 0.00007 0.00009 -0.00003 0.00022 0.00000 151 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 152 18 C 1S 0.00000 0.00001 -0.00014 0.70524 -0.69929 153 2S 0.00005 0.00026 -0.00042 0.03486 -0.03577 154 2PX -0.00006 0.00025 0.00001 0.00033 -0.00027 155 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 156 2PZ -0.00004 0.00019 0.00001 0.00059 -0.00071 157 3S 0.00035 -0.00213 0.00097 -0.00805 0.02198 158 3PX 0.00046 -0.00094 0.00065 0.00011 0.00052 159 3PY 0.00006 -0.00071 -0.00051 -0.00063 -0.00572 160 3PZ 0.00043 -0.00079 0.00075 -0.00114 0.00433 161 4XX -0.00004 0.00014 0.00006 -0.00639 0.00604 162 4YY -0.00011 0.00009 -0.00004 -0.00641 0.00569 163 4ZZ -0.00003 0.00006 -0.00005 -0.00634 0.00593 164 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 165 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 166 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 167 19 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 168 2S 0.00014 0.00017 0.00274 0.00000 0.00000 169 20 H 1S 0.00011 0.00013 -0.00018 -0.00010 0.00000 170 2S 0.00007 0.00009 0.00246 0.00002 0.00000 171 21 O 1S -0.08844 0.98877 -0.00008 -0.00005 0.00016 172 2S -0.00222 0.02562 -0.00007 -0.00003 0.00050 173 2PX 0.00002 -0.00020 -0.00008 0.00008 -0.00004 174 2PY 0.00009 -0.00086 0.00000 -0.00003 -0.00003 175 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 176 3S -0.00134 0.01299 0.00167 0.00072 -0.00466 177 3PX 0.00014 -0.00038 0.00058 -0.00050 0.00092 178 3PY -0.00005 -0.00037 0.00011 0.00052 0.00057 179 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 180 4XX 0.00076 -0.00818 -0.00017 -0.00020 0.00037 181 4YY 0.00071 -0.00826 -0.00050 -0.00007 0.00044 182 4ZZ 0.00076 -0.00818 -0.00007 -0.00015 0.00042 183 4XY -0.00001 0.00001 0.00018 -0.00006 0.00013 184 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00034 185 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 186 22 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 187 2S 0.00008 0.00008 0.00033 0.00146 -0.00017 188 23 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 189 2S 0.00006 0.00010 0.00033 0.00145 0.00018 6 7 8 9 10 O O O O O Eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 1 1 C 1S 0.01093 0.00709 -0.00050 0.00041 0.69395 2 2S -0.00004 0.00010 -0.00022 0.00022 0.03453 3 2PX 0.00001 -0.00011 -0.00005 0.00008 0.00028 4 2PY -0.00015 -0.00003 0.00007 0.00004 0.00017 5 2PZ -0.00013 -0.00013 -0.00010 0.00007 0.00002 6 3S 0.01286 0.00054 0.00061 -0.00048 -0.00753 7 3PX 0.00507 0.00017 0.00035 -0.00053 -0.00098 8 3PY -0.00121 0.00070 0.00005 -0.00009 -0.00068 9 3PZ 0.00508 0.00002 0.00032 -0.00032 -0.00043 10 4XX -0.00022 -0.00014 -0.00008 0.00005 -0.00660 11 4YY -0.00028 -0.00011 -0.00002 0.00004 -0.00666 12 4ZZ -0.00025 -0.00017 -0.00003 0.00003 -0.00654 13 4XY -0.00012 -0.00011 0.00007 -0.00003 -0.00001 14 4XZ -0.00002 -0.00002 0.00005 -0.00004 0.00012 15 4YZ -0.00013 -0.00008 0.00000 0.00005 -0.00002 16 2 C 1S -0.00683 0.01111 -0.00050 -0.00041 0.70967 17 2S 0.00008 0.00007 -0.00022 -0.00022 0.03533 18 2PX -0.00006 -0.00009 -0.00005 -0.00008 0.00029 19 2PY -0.00012 0.00009 -0.00007 0.00004 -0.00016 20 2PZ 0.00006 -0.00017 -0.00010 -0.00007 0.00002 21 3S -0.01138 0.00601 0.00061 0.00048 -0.00794 22 3PX -0.00451 0.00233 0.00035 0.00053 -0.00105 23 3PY -0.00139 -0.00011 -0.00005 -0.00009 0.00059 24 3PZ -0.00458 0.00220 0.00032 0.00032 -0.00048 25 4XX 0.00014 -0.00022 -0.00008 -0.00005 -0.00675 26 4YY 0.00020 -0.00022 -0.00002 -0.00004 -0.00680 27 4ZZ 0.00015 -0.00026 -0.00003 -0.00003 -0.00669 28 4XY -0.00006 0.00015 -0.00007 -0.00003 0.00001 29 4XZ 0.00001 -0.00003 0.00005 0.00004 0.00012 30 4YZ -0.00008 0.00013 0.00000 0.00005 0.00002 31 3 C 1S -0.53080 0.83932 -0.01158 -0.01147 -0.00966 32 2S -0.02841 0.04264 -0.00072 -0.00063 -0.00063 33 2PX -0.00027 0.00020 -0.00003 0.00002 0.00020 34 2PY -0.00057 0.00029 -0.00005 0.00000 -0.00008 35 2PZ -0.00003 -0.00004 -0.00012 0.00008 0.00009 36 3S 0.02203 -0.01873 0.00288 0.00400 0.00227 37 3PX -0.00028 -0.00041 0.00067 0.00054 -0.00103 38 3PY 0.00768 -0.00316 0.00035 0.00100 0.00057 39 3PZ 0.00008 0.00009 0.00171 0.00184 -0.00075 40 4XX 0.00436 -0.00752 -0.00004 0.00003 -0.00004 41 4YY 0.00426 -0.00728 0.00005 -0.00001 0.00009 42 4ZZ 0.00438 -0.00745 -0.00016 -0.00015 -0.00002 43 4XY 0.00005 -0.00013 -0.00003 -0.00007 0.00003 44 4XZ -0.00001 0.00018 -0.00004 -0.00002 -0.00008 45 4YZ -0.00002 -0.00001 -0.00005 -0.00003 0.00003 46 4 C 1S -0.00850 0.01363 0.70124 0.70306 0.00027 47 2S -0.00005 0.00037 0.03526 0.03608 -0.00017 48 2PX -0.00006 0.00004 0.00002 0.00002 0.00012 49 2PY -0.00008 0.00001 -0.00001 0.00006 -0.00005 50 2PZ 0.00028 -0.00002 -0.00016 -0.00020 0.00004 51 3S -0.00835 0.00503 -0.01064 -0.02005 0.00042 52 3PX 0.00206 -0.00082 -0.00006 -0.00001 -0.00041 53 3PY -0.00078 -0.00024 0.00118 -0.00282 0.00000 54 3PZ 0.00321 -0.00218 0.00089 0.00200 -0.00025 55 4XX 0.00011 -0.00026 -0.00628 -0.00603 -0.00008 56 4YY 0.00014 -0.00027 -0.00662 -0.00596 -0.00005 57 4ZZ 0.00009 -0.00033 -0.00636 -0.00612 0.00000 58 4XY 0.00005 -0.00006 0.00001 0.00000 0.00000 59 4XZ 0.00003 -0.00007 -0.00002 -0.00004 0.00004 60 4YZ 0.00012 -0.00020 -0.00005 0.00006 0.00001 61 5 C 1S 0.01350 0.00866 0.70281 -0.70149 0.00027 62 2S 0.00020 0.00031 0.03534 -0.03601 -0.00017 63 2PX 0.00007 0.00001 0.00002 -0.00002 0.00011 64 2PY -0.00007 0.00002 0.00001 0.00006 0.00005 65 2PZ -0.00026 0.00010 -0.00016 0.00020 0.00004 66 3S 0.00970 0.00097 -0.01068 0.02003 0.00043 67 3PX -0.00221 0.00015 -0.00006 0.00001 -0.00041 68 3PY -0.00060 0.00055 -0.00117 -0.00282 0.00000 69 3PZ -0.00384 -0.00059 0.00090 -0.00200 -0.00025 70 4XX -0.00021 -0.00019 -0.00629 0.00602 -0.00008 71 4YY -0.00025 -0.00018 -0.00664 0.00594 -0.00005 72 4ZZ -0.00023 -0.00025 -0.00637 0.00611 0.00000 73 4XY 0.00007 0.00003 -0.00001 0.00000 0.00000 74 4XZ -0.00006 -0.00004 -0.00002 0.00004 0.00004 75 4YZ 0.00020 0.00013 0.00005 0.00006 -0.00001 76 6 C 1S 0.83960 0.53035 -0.01159 0.01143 -0.00944 77 2S 0.04395 0.02632 -0.00072 0.00062 -0.00062 78 2PX 0.00033 0.00006 -0.00003 -0.00002 0.00020 79 2PY -0.00064 -0.00002 0.00005 0.00000 0.00008 80 2PZ 0.00001 -0.00005 -0.00012 -0.00008 0.00009 81 3S -0.02794 -0.00747 0.00289 -0.00399 0.00216 82 3PX 0.00008 -0.00049 0.00067 -0.00053 -0.00100 83 3PY 0.00829 -0.00045 -0.00035 0.00100 -0.00052 84 3PZ -0.00003 0.00012 0.00172 -0.00184 -0.00074 85 4XX -0.00716 -0.00493 -0.00004 -0.00003 -0.00004 86 4YY -0.00697 -0.00475 0.00005 0.00001 0.00010 87 4ZZ -0.00715 -0.00485 -0.00017 0.00015 -0.00002 88 4XY 0.00010 0.00009 0.00003 -0.00007 -0.00003 89 4XZ 0.00009 0.00016 -0.00004 0.00002 -0.00008 90 4YZ -0.00001 0.00002 0.00005 -0.00003 -0.00003 91 7 H 1S 0.00013 -0.00011 -0.00011 -0.00006 -0.00003 92 2S 0.00038 0.00164 -0.00005 -0.00007 0.00013 93 8 H 1S -0.00011 -0.00006 0.00001 0.00001 -0.00033 94 2S -0.00129 0.00066 0.00023 0.00023 0.00133 95 9 H 1S 0.00007 -0.00010 0.00001 -0.00001 -0.00032 96 2S 0.00145 0.00004 0.00023 -0.00023 0.00132 97 10 H 1S -0.00017 -0.00005 -0.00011 0.00006 -0.00003 98 2S 0.00036 0.00165 -0.00005 0.00007 0.00012 99 11 H 1S -0.00042 -0.00002 -0.00009 -0.00021 -0.00005 100 2S -0.00011 0.00016 0.00173 -0.00172 -0.00016 101 12 H 1S -0.00021 -0.00006 -0.00008 -0.00033 0.00000 102 2S 0.00062 -0.00005 0.00216 -0.00206 0.00033 103 13 H 1S 0.00037 -0.00020 -0.00009 0.00021 -0.00005 104 2S 0.00017 0.00010 0.00173 0.00172 -0.00016 105 14 H 1S 0.00017 -0.00015 -0.00008 0.00033 0.00001 106 2S -0.00058 0.00022 0.00216 0.00207 0.00034 107 15 C 1S 0.00024 -0.00023 0.00002 -0.00002 0.00000 108 2S 0.00141 -0.00100 -0.00012 -0.00037 -0.00015 109 2PX -0.00007 0.00003 0.00002 0.00001 0.00017 110 2PY -0.00011 -0.00006 -0.00014 0.00001 0.00000 111 2PZ 0.00006 -0.00002 -0.00016 -0.00022 0.00000 112 3S -0.01058 0.00542 0.00010 0.00317 0.00017 113 3PX 0.00050 -0.00060 0.00029 0.00094 -0.00099 114 3PY -0.00251 -0.00010 0.00051 0.00201 0.00012 115 3PZ -0.00432 0.00195 0.00070 0.00203 -0.00035 116 4XX -0.00001 -0.00001 -0.00013 -0.00014 -0.00010 117 4YY 0.00019 -0.00020 -0.00009 -0.00007 -0.00008 118 4ZZ 0.00016 -0.00018 -0.00007 -0.00012 -0.00017 119 4XY 0.00003 0.00005 -0.00002 -0.00004 0.00006 120 4XZ 0.00003 -0.00009 0.00004 0.00007 -0.00008 121 4YZ -0.00003 -0.00007 -0.00005 0.00004 0.00006 122 16 O 1S -0.00010 0.00006 0.00005 -0.00001 -0.00004 123 2S -0.00052 0.00029 0.00023 -0.00001 -0.00018 124 2PX 0.00004 -0.00002 0.00001 0.00005 0.00000 125 2PY -0.00002 0.00002 0.00001 -0.00005 -0.00001 126 2PZ -0.00002 -0.00004 0.00002 -0.00002 0.00003 127 3S 0.00354 -0.00181 -0.00128 -0.00067 0.00095 128 3PX -0.00140 0.00079 0.00012 0.00029 -0.00025 129 3PY 0.00059 -0.00015 -0.00040 -0.00006 0.00015 130 3PZ -0.00031 0.00045 -0.00016 0.00022 -0.00031 131 4XX -0.00011 0.00008 0.00015 -0.00008 -0.00008 132 4YY -0.00029 0.00014 0.00006 -0.00005 -0.00010 133 4ZZ -0.00032 0.00021 0.00014 -0.00006 -0.00008 134 4XY -0.00008 0.00004 0.00002 0.00002 -0.00004 135 4XZ 0.00003 -0.00004 -0.00001 0.00001 0.00005 136 4YZ 0.00000 -0.00001 -0.00001 0.00005 -0.00004 137 17 C 1S 0.00001 0.00002 -0.00001 0.00000 -0.00001 138 2S 0.00004 0.00020 -0.00010 0.00000 -0.00007 139 2PX -0.00003 -0.00013 0.00007 0.00000 -0.00001 140 2PY 0.00014 -0.00003 0.00000 0.00001 0.00000 141 2PZ 0.00001 0.00006 -0.00011 0.00000 0.00005 142 3S -0.00020 -0.00087 0.00120 0.00000 0.00029 143 3PX 0.00017 0.00075 -0.00060 0.00000 0.00004 144 3PY -0.00034 0.00008 0.00000 0.00028 0.00000 145 3PZ -0.00009 -0.00039 0.00045 0.00000 -0.00013 146 4XX 0.00002 0.00008 -0.00010 0.00000 -0.00002 147 4YY 0.00001 0.00004 0.00001 0.00000 0.00000 148 4ZZ 0.00002 0.00008 -0.00004 0.00000 -0.00004 149 4XY -0.00004 0.00001 0.00000 -0.00005 0.00000 150 4XZ -0.00001 -0.00003 0.00002 0.00000 0.00000 151 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 152 18 C 1S -0.00032 -0.00010 0.00002 0.00002 0.00000 153 2S -0.00170 -0.00030 -0.00012 0.00037 -0.00015 154 2PX 0.00007 -0.00001 0.00002 -0.00001 0.00016 155 2PY -0.00007 0.00010 0.00014 0.00001 0.00000 156 2PZ -0.00006 0.00000 -0.00016 0.00022 -0.00001 157 3S 0.01188 0.00035 0.00011 -0.00317 0.00019 158 3PX -0.00071 -0.00033 0.00029 -0.00094 -0.00094 159 3PY -0.00222 0.00117 -0.00051 0.00201 -0.00012 160 3PZ 0.00474 -0.00009 0.00071 -0.00203 -0.00032 161 4XX 0.00000 -0.00001 -0.00013 0.00014 -0.00010 162 4YY -0.00026 -0.00010 -0.00009 0.00007 -0.00008 163 4ZZ -0.00022 -0.00009 -0.00007 0.00012 -0.00017 164 4XY 0.00000 -0.00006 0.00002 -0.00004 -0.00006 165 4XZ -0.00007 -0.00007 0.00004 -0.00007 -0.00008 166 4YZ 0.00000 0.00007 0.00005 0.00004 -0.00006 167 19 H 1S 0.00003 0.00012 -0.00006 0.00000 0.00002 168 2S 0.00009 0.00038 -0.00089 0.00000 -0.00002 169 20 H 1S -0.00001 -0.00005 0.00000 0.00000 -0.00003 170 2S -0.00007 -0.00032 0.00024 0.00000 -0.00009 171 21 O 1S 0.00012 0.00001 0.00005 0.00001 -0.00004 172 2S 0.00060 0.00003 0.00023 0.00001 -0.00017 173 2PX -0.00004 0.00000 0.00001 -0.00005 0.00000 174 2PY -0.00002 -0.00001 -0.00001 -0.00005 0.00001 175 2PZ 0.00000 -0.00004 0.00002 0.00002 0.00003 176 3S -0.00397 -0.00011 -0.00128 0.00066 0.00091 177 3PX 0.00160 0.00011 0.00012 -0.00029 -0.00024 178 3PY 0.00060 -0.00011 0.00040 -0.00006 -0.00014 179 3PZ 0.00047 0.00027 -0.00016 -0.00022 -0.00030 180 4XX 0.00014 0.00002 0.00015 0.00009 -0.00008 181 4YY 0.00032 0.00001 0.00006 0.00005 -0.00010 182 4ZZ 0.00038 0.00005 0.00014 0.00006 -0.00008 183 4XY -0.00009 0.00000 -0.00002 0.00002 0.00004 184 4XZ -0.00005 -0.00002 -0.00001 -0.00001 0.00005 185 4YZ 0.00000 0.00001 0.00001 0.00005 0.00004 186 22 H 1S -0.00022 -0.00009 0.00008 -0.00013 -0.00013 187 2S 0.00072 -0.00042 0.00057 -0.00113 -0.00006 188 23 H 1S 0.00016 -0.00018 0.00008 0.00013 -0.00014 189 2S -0.00083 -0.00007 0.00057 0.00113 -0.00007 11 12 13 14 15 O O O O O Eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 1 1 C 1S 0.70996 -0.00094 -0.00031 -0.09187 0.01255 2 2S 0.03614 0.00376 0.00364 0.17475 -0.02305 3 2PX 0.00032 0.00151 0.00100 0.04116 0.00125 4 2PY -0.00021 -0.00057 0.00087 -0.02797 0.00393 5 2PZ 0.00010 0.00031 0.00015 0.03303 -0.01096 6 3S -0.01827 -0.00650 -0.02762 0.10353 -0.02380 7 3PX -0.00295 -0.00401 -0.01210 0.00025 -0.00241 8 3PY 0.00389 -0.00009 0.00997 -0.00207 -0.00032 9 3PZ -0.00213 -0.00168 -0.00751 -0.00224 -0.00390 10 4XX -0.00649 0.00008 0.00000 -0.00361 0.00147 11 4YY -0.00620 0.00030 0.00002 0.00259 -0.00034 12 4ZZ -0.00642 0.00036 0.00036 -0.00367 0.00009 13 4XY 0.00012 -0.00007 0.00025 0.00007 -0.00029 14 4XZ 0.00014 -0.00004 -0.00016 0.00696 -0.00165 15 4YZ 0.00002 -0.00002 0.00007 -0.00033 0.00009 16 2 C 1S -0.69426 -0.00094 0.00031 -0.09187 0.01258 17 2S -0.03535 0.00375 -0.00364 0.17474 -0.02312 18 2PX -0.00031 0.00151 -0.00100 0.04116 0.00123 19 2PY -0.00021 0.00057 0.00087 0.02795 -0.00389 20 2PZ -0.00010 0.00031 -0.00015 0.03303 -0.01098 21 3S 0.01810 -0.00650 0.02762 0.10355 -0.02382 22 3PX 0.00293 -0.00400 0.01211 0.00026 -0.00240 23 3PY 0.00390 0.00009 0.00996 0.00207 0.00033 24 3PZ 0.00212 -0.00168 0.00751 -0.00223 -0.00389 25 4XX 0.00634 0.00008 0.00000 -0.00362 0.00147 26 4YY 0.00604 0.00030 -0.00002 0.00259 -0.00034 27 4ZZ 0.00627 0.00036 -0.00036 -0.00367 0.00009 28 4XY 0.00012 0.00007 0.00025 -0.00007 0.00030 29 4XZ -0.00014 -0.00004 0.00016 0.00696 -0.00166 30 4YZ 0.00002 0.00002 0.00006 0.00033 -0.00009 31 3 C 1S 0.00927 -0.00350 0.00426 -0.09168 0.01460 32 2S 0.00057 0.00424 -0.00164 0.16956 -0.02962 33 2PX -0.00008 0.00314 -0.00322 -0.02089 0.01384 34 2PY 0.00010 0.00118 0.00050 0.04684 -0.00906 35 2PZ 0.00001 -0.00056 0.00104 0.00240 -0.02526 36 3S -0.00471 0.01163 -0.03318 0.13675 -0.01357 37 3PX 0.00108 0.00011 -0.00449 -0.00039 0.00067 38 3PY -0.00194 0.00451 -0.01659 0.01694 0.00260 39 3PZ 0.00046 -0.00172 -0.00139 -0.00205 -0.01021 40 4XX 0.00011 0.00051 -0.00054 -0.00526 0.00218 41 4YY 0.00007 -0.00036 0.00088 0.00069 -0.00030 42 4ZZ 0.00004 -0.00025 0.00075 -0.00070 -0.00123 43 4XY -0.00005 0.00014 -0.00021 -0.00331 0.00109 44 4XZ 0.00015 -0.00009 0.00002 0.00540 -0.00269 45 4YZ -0.00007 -0.00015 0.00006 0.00055 -0.00223 46 4 C 1S -0.00019 -0.00262 0.00165 -0.08042 0.04377 47 2S 0.00015 0.00429 -0.00398 0.15082 -0.08330 48 2PX -0.00008 0.00180 -0.00197 -0.01352 0.00536 49 2PY -0.00004 0.00008 0.00141 0.02006 -0.01403 50 2PZ -0.00010 -0.00185 0.00111 -0.03658 -0.00099 51 3S 0.00026 0.00026 0.01382 0.11040 -0.06580 52 3PX 0.00032 0.00147 -0.00125 -0.00188 0.00030 53 3PY -0.00007 0.00128 0.00157 0.00200 -0.00514 54 3PZ 0.00000 -0.00045 -0.00518 -0.00120 0.00015 55 4XX 0.00006 0.00026 -0.00055 -0.00240 0.00063 56 4YY 0.00005 -0.00003 0.00028 0.00156 -0.00107 57 4ZZ 0.00002 -0.00007 0.00005 0.00117 0.00159 58 4XY 0.00005 0.00007 0.00005 0.00020 0.00007 59 4XZ -0.00001 -0.00046 0.00060 0.00197 -0.00056 60 4YZ 0.00002 0.00010 -0.00019 0.00017 0.00037 61 5 C 1S 0.00019 -0.00262 -0.00165 -0.08043 0.04374 62 2S -0.00016 0.00429 0.00398 0.15083 -0.08324 63 2PX 0.00009 0.00180 0.00197 -0.01351 0.00536 64 2PY -0.00003 -0.00008 0.00141 -0.02005 0.01406 65 2PZ 0.00010 -0.00186 -0.00111 -0.03659 -0.00100 66 3S -0.00025 0.00025 -0.01383 0.11040 -0.06576 67 3PX -0.00032 0.00147 0.00125 -0.00188 0.00030 68 3PY -0.00007 -0.00127 0.00157 -0.00199 0.00515 69 3PZ 0.00000 -0.00045 0.00518 -0.00120 0.00015 70 4XX -0.00006 0.00026 0.00055 -0.00240 0.00063 71 4YY -0.00005 -0.00003 -0.00028 0.00156 -0.00107 72 4ZZ -0.00002 -0.00007 -0.00005 0.00118 0.00160 73 4XY 0.00005 -0.00007 0.00005 -0.00020 -0.00007 74 4XZ 0.00001 -0.00046 -0.00060 0.00197 -0.00056 75 4YZ 0.00002 -0.00010 -0.00019 -0.00017 -0.00037 76 6 C 1S -0.00947 -0.00350 -0.00426 -0.09169 0.01453 77 2S -0.00058 0.00424 0.00165 0.16957 -0.02949 78 2PX 0.00008 0.00314 0.00322 -0.02091 0.01385 79 2PY 0.00010 -0.00118 0.00050 -0.04684 0.00905 80 2PZ -0.00001 -0.00056 -0.00104 0.00240 -0.02527 81 3S 0.00476 0.01163 0.03319 0.13679 -0.01344 82 3PX -0.00111 0.00011 0.00449 -0.00040 0.00067 83 3PY -0.00195 -0.00451 -0.01660 -0.01695 -0.00261 84 3PZ -0.00048 -0.00172 0.00138 -0.00206 -0.01022 85 4XX -0.00011 0.00051 0.00054 -0.00526 0.00218 86 4YY -0.00006 -0.00036 -0.00088 0.00068 -0.00030 87 4ZZ -0.00004 -0.00025 -0.00075 -0.00070 -0.00123 88 4XY -0.00005 -0.00014 -0.00021 0.00331 -0.00109 89 4XZ -0.00015 -0.00009 -0.00002 0.00540 -0.00269 90 4YZ -0.00007 0.00015 0.00006 -0.00055 0.00223 91 7 H 1S -0.00003 0.00106 -0.00180 0.03709 -0.00423 92 2S -0.00028 0.00227 -0.00533 0.00647 0.00056 93 8 H 1S 0.00028 0.00033 -0.00007 0.03485 -0.00497 94 2S -0.00048 -0.00067 0.00394 0.00122 -0.00115 95 9 H 1S -0.00029 0.00033 0.00007 0.03485 -0.00495 96 2S 0.00051 -0.00067 -0.00394 0.00121 -0.00115 97 10 H 1S 0.00003 0.00106 0.00181 0.03709 -0.00419 98 2S 0.00028 0.00227 0.00533 0.00647 0.00057 99 11 H 1S -0.00005 0.00063 0.00069 0.03682 -0.02608 100 2S -0.00008 0.00090 0.00012 0.00252 -0.00631 101 12 H 1S 0.00001 0.00299 0.00378 0.03507 -0.02462 102 2S 0.00033 0.00219 0.00232 0.00091 -0.00815 103 13 H 1S 0.00005 0.00063 -0.00069 0.03681 -0.02610 104 2S 0.00008 0.00090 -0.00012 0.00252 -0.00631 105 14 H 1S -0.00001 0.00300 -0.00378 0.03507 -0.02464 106 2S -0.00032 0.00219 -0.00232 0.00090 -0.00816 107 15 C 1S 0.00000 -0.05638 0.04369 -0.03256 -0.11998 108 2S 0.00002 0.10540 -0.08736 0.06490 0.24084 109 2PX -0.00010 0.05781 -0.05828 -0.02172 0.01749 110 2PY -0.00004 0.00888 0.04388 0.01703 0.06511 111 2PZ -0.00004 0.04227 -0.04279 0.00301 -0.01070 112 3S 0.00079 0.03627 0.01261 0.04237 0.17436 113 3PX 0.00205 -0.00346 0.01781 -0.00482 -0.00342 114 3PY 0.00038 0.00019 0.01933 0.00201 0.00946 115 3PZ 0.00156 -0.00403 0.02696 -0.00040 -0.00459 116 4XX 0.00007 0.00366 -0.00623 -0.00185 -0.00940 117 4YY 0.00007 -0.00089 0.00787 0.00172 0.00679 118 4ZZ 0.00009 -0.00108 -0.00158 -0.00137 -0.00773 119 4XY 0.00003 -0.00214 0.00594 0.00016 -0.00009 120 4XZ 0.00007 0.01064 -0.01091 -0.00114 0.00434 121 4YZ -0.00006 -0.00089 0.00347 0.00118 0.00229 122 16 O 1S 0.00006 -0.13161 0.15240 0.01286 0.01406 123 2S 0.00031 0.28411 -0.33372 -0.02905 -0.03273 124 2PX -0.00001 -0.01984 0.02767 -0.02473 -0.11595 125 2PY 0.00000 0.08319 -0.05808 -0.01105 -0.03205 126 2PZ -0.00003 -0.01131 0.01734 -0.01197 -0.09707 127 3S -0.00198 0.29424 -0.36333 -0.03429 -0.03845 128 3PX 0.00049 -0.00847 0.02300 -0.01116 -0.05257 129 3PY -0.00025 0.05300 -0.03745 -0.00640 -0.01446 130 3PZ 0.00043 -0.00417 0.01273 -0.00535 -0.04514 131 4XX 0.00013 -0.00151 -0.00004 0.00164 0.00327 132 4YY 0.00019 0.00678 0.00067 -0.00146 -0.00536 133 4ZZ 0.00016 -0.00501 0.00427 0.00067 0.00154 134 4XY 0.00004 0.00029 0.00145 -0.00251 -0.01100 135 4XZ -0.00004 0.00753 -0.00809 0.00020 0.00381 136 4YZ 0.00004 0.00116 0.00026 -0.00148 -0.00925 137 17 C 1S 0.00000 -0.08050 -0.00001 0.02323 0.11250 138 2S 0.00000 0.15611 0.00002 -0.04843 -0.23459 139 2PX 0.00000 -0.06238 0.00000 0.00426 -0.00531 140 2PY -0.00003 0.00001 0.11948 -0.00001 0.00000 141 2PZ 0.00000 -0.05125 0.00002 0.00826 -0.00691 142 3S 0.00000 0.03112 0.00001 -0.02838 -0.17371 143 3PX 0.00000 0.00955 0.00000 -0.00529 -0.00682 144 3PY 0.00008 0.00000 0.00752 0.00000 0.00000 145 3PZ 0.00000 0.01048 0.00000 -0.00040 -0.00799 146 4XX 0.00000 0.00017 0.00000 0.00117 0.00444 147 4YY 0.00000 0.00686 0.00001 -0.00156 -0.00231 148 4ZZ 0.00000 -0.00290 -0.00001 0.00066 0.00314 149 4XY -0.00001 0.00000 -0.01777 0.00000 0.00000 150 4XZ 0.00000 0.00824 0.00000 -0.00028 0.00418 151 4YZ 0.00001 0.00000 -0.01492 0.00000 0.00000 152 18 C 1S 0.00000 -0.05637 -0.04370 -0.03257 -0.11999 153 2S -0.00003 0.10537 0.08738 0.06492 0.24086 154 2PX 0.00010 0.05779 0.05829 -0.02173 0.01749 155 2PY -0.00004 -0.00891 0.04385 -0.01703 -0.06509 156 2PZ 0.00004 0.04225 0.04281 0.00300 -0.01074 157 3S -0.00079 0.03628 -0.01261 0.04238 0.17439 158 3PX -0.00207 -0.00345 -0.01781 -0.00482 -0.00342 159 3PY 0.00038 -0.00020 0.01934 -0.00200 -0.00946 160 3PZ -0.00157 -0.00401 -0.02695 -0.00040 -0.00459 161 4XX -0.00007 0.00366 0.00623 -0.00185 -0.00940 162 4YY -0.00008 -0.00088 -0.00787 0.00172 0.00678 163 4ZZ -0.00009 -0.00108 0.00159 -0.00137 -0.00772 164 4XY 0.00003 0.00213 0.00593 -0.00016 0.00009 165 4XZ -0.00008 0.01064 0.01091 -0.00114 0.00434 166 4YZ -0.00006 0.00089 0.00346 -0.00118 -0.00228 167 19 H 1S 0.00000 0.02612 0.00000 -0.01072 -0.07571 168 2S 0.00000 -0.00121 0.00000 0.00166 -0.01750 169 20 H 1S 0.00000 0.02579 0.00000 -0.01291 -0.07330 170 2S 0.00000 0.00165 0.00000 -0.00023 -0.01637 171 21 O 1S -0.00007 -0.13158 -0.15243 0.01287 0.01406 172 2S -0.00031 0.28404 0.33377 -0.02906 -0.03273 173 2PX 0.00001 -0.01983 -0.02767 -0.02473 -0.11595 174 2PY 0.00000 -0.08317 -0.05809 0.01106 0.03211 175 2PZ 0.00003 -0.01134 -0.01736 -0.01197 -0.09706 176 3S 0.00200 0.29417 0.36339 -0.03431 -0.03846 177 3PX -0.00050 -0.00847 -0.02301 -0.01116 -0.05257 178 3PY -0.00025 -0.05299 -0.03746 0.00640 0.01449 179 3PZ -0.00044 -0.00420 -0.01274 -0.00534 -0.04513 180 4XX -0.00013 -0.00151 0.00004 0.00164 0.00327 181 4YY -0.00019 0.00678 -0.00067 -0.00146 -0.00537 182 4ZZ -0.00016 -0.00501 -0.00427 0.00067 0.00155 183 4XY 0.00004 -0.00030 0.00145 0.00251 0.01100 184 4XZ 0.00004 0.00753 0.00810 0.00020 0.00382 185 4YZ 0.00004 -0.00115 0.00026 0.00148 0.00925 186 22 H 1S -0.00029 0.01383 0.01631 0.01893 0.06703 187 2S -0.00045 -0.00291 -0.00852 0.00229 0.01229 188 23 H 1S 0.00029 0.01383 -0.01630 0.01893 0.06702 189 2S 0.00044 -0.00292 0.00852 0.00229 0.01229 16 17 18 19 20 O O O O O Eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 1 1 C 1S -0.10839 -0.06345 0.01845 0.02294 -0.07961 2 2S 0.20945 0.12570 -0.03690 -0.04654 0.16147 3 2PX 0.00769 0.04513 0.01551 -0.00982 0.01727 4 2PY -0.05115 0.07646 0.01042 -0.02975 0.10289 5 2PZ -0.00761 0.03709 -0.00037 0.00907 0.00297 6 3S 0.15812 0.07117 -0.03574 -0.02988 0.12915 7 3PX -0.00096 -0.00714 0.00399 0.00458 -0.00748 8 3PY -0.00445 0.01915 0.00067 -0.00733 0.03874 9 3PZ -0.00726 -0.00942 -0.00312 0.00899 -0.01427 10 4XX -0.00626 0.00053 0.00246 -0.00023 -0.00097 11 4YY 0.00474 -0.00629 -0.00129 0.00221 -0.00721 12 4ZZ -0.00666 0.00050 0.00022 0.00123 -0.00090 13 4XY -0.00115 0.00396 -0.00010 -0.00053 0.00047 14 4XZ 0.00510 0.00718 -0.00154 -0.00103 0.00644 15 4YZ -0.00169 0.00275 0.00050 0.00133 -0.00153 16 2 C 1S -0.10846 0.06335 0.01846 -0.02296 0.07958 17 2S 0.20959 -0.12551 -0.03692 0.04658 -0.16140 18 2PX 0.00775 -0.04510 0.01550 0.00979 -0.01728 19 2PY 0.05107 0.07654 -0.01042 -0.02970 0.10297 20 2PZ -0.00756 -0.03708 -0.00037 -0.00910 -0.00299 21 3S 0.15819 -0.07103 -0.03573 0.02992 -0.12909 22 3PX -0.00097 0.00715 0.00400 -0.00458 0.00748 23 3PY 0.00443 0.01915 -0.00066 -0.00732 0.03875 24 3PZ -0.00727 0.00942 -0.00311 -0.00900 0.01427 25 4XX -0.00626 -0.00053 0.00246 0.00023 0.00097 26 4YY 0.00474 0.00629 -0.00128 -0.00221 0.00721 27 4ZZ -0.00666 -0.00051 0.00022 -0.00123 0.00089 28 4XY 0.00114 0.00397 0.00010 -0.00053 0.00047 29 4XZ 0.00511 -0.00717 -0.00154 0.00103 -0.00644 30 4YZ 0.00169 0.00275 -0.00051 0.00134 -0.00153 31 3 C 1S -0.01005 0.12479 0.00023 0.00398 0.02247 32 2S 0.01905 -0.24119 -0.00207 -0.00999 -0.04719 33 2PX -0.06178 0.02293 0.01766 -0.01351 0.09996 34 2PY 0.01231 -0.00563 0.00234 -0.00333 -0.00832 35 2PZ -0.08876 -0.00488 -0.00813 -0.08423 0.12188 36 3S 0.01755 -0.21196 0.00886 0.00253 -0.04076 37 3PX -0.00958 0.00305 0.00013 -0.00270 0.02521 38 3PY 0.00544 -0.00213 0.00645 0.00282 0.00162 39 3PZ -0.01479 0.00452 -0.00423 -0.03098 0.02914 40 4XX 0.00198 0.00649 -0.00089 0.00321 -0.00179 41 4YY 0.00045 0.00091 0.00012 -0.00001 -0.00051 42 4ZZ -0.00513 0.00124 0.00018 -0.00349 0.00581 43 4XY -0.00528 0.00371 0.00189 -0.00116 0.00390 44 4XZ 0.00204 -0.00603 -0.00146 -0.00206 -0.00365 45 4YZ -0.00733 -0.00117 -0.00080 -0.00306 0.00469 46 4 C 1S 0.10654 0.06482 0.00531 0.06161 -0.07786 47 2S -0.20474 -0.12577 -0.00935 -0.12344 0.15828 48 2PX -0.00995 0.01511 0.00847 0.00235 0.01354 49 2PY -0.03920 0.06369 0.00059 0.06305 -0.08060 50 2PZ -0.01566 0.04383 -0.00529 -0.00710 0.01423 51 3S -0.18047 -0.10380 -0.01185 -0.11977 0.15198 52 3PX -0.00629 0.00644 0.00450 -0.00356 0.00948 53 3PY -0.00561 0.01883 0.00048 0.01727 -0.03454 54 3PZ -0.00586 0.00281 0.00123 -0.00607 0.01484 55 4XX 0.00098 -0.00056 0.00008 -0.00276 0.00387 56 4YY -0.00362 0.00733 0.00001 0.00692 -0.00871 57 4ZZ 0.00476 -0.00539 0.00043 -0.00011 -0.00033 58 4XY 0.00044 -0.00129 0.00026 -0.00012 -0.00128 59 4XZ 0.00198 -0.00239 -0.00015 0.00045 -0.00237 60 4YZ 0.00137 -0.00374 -0.00025 0.00130 -0.00183 61 5 C 1S 0.10660 -0.06473 0.00534 -0.06163 0.07785 62 2S -0.20485 0.12560 -0.00942 0.12348 -0.15825 63 2PX -0.00994 -0.01510 0.00847 -0.00234 -0.01352 64 2PY 0.03915 0.06374 -0.00063 0.06300 -0.08062 65 2PZ -0.01561 -0.04383 -0.00529 0.00716 -0.01422 66 3S -0.18055 0.10365 -0.01193 0.11981 -0.15195 67 3PX -0.00628 -0.00645 0.00450 0.00356 -0.00947 68 3PY 0.00559 0.01883 -0.00049 0.01725 -0.03454 69 3PZ -0.00586 -0.00281 0.00123 0.00609 -0.01484 70 4XX 0.00098 0.00056 0.00007 0.00276 -0.00388 71 4YY -0.00361 -0.00733 0.00001 -0.00692 0.00871 72 4ZZ 0.00475 0.00540 0.00043 0.00010 0.00033 73 4XY -0.00044 -0.00129 -0.00026 -0.00012 -0.00128 74 4XZ 0.00197 0.00239 -0.00015 -0.00045 0.00237 75 4YZ -0.00137 -0.00375 0.00025 0.00130 -0.00183 76 6 C 1S -0.00993 -0.12480 0.00024 -0.00393 -0.02242 77 2S 0.01881 0.24122 -0.00209 0.00989 0.04710 78 2PX -0.06175 -0.02301 0.01766 0.01348 -0.09996 79 2PY -0.01227 -0.00563 -0.00235 -0.00340 -0.00831 80 2PZ -0.08876 0.00481 -0.00818 0.08424 -0.12187 81 3S 0.01733 0.21198 0.00886 -0.00262 0.04068 82 3PX -0.00957 -0.00306 0.00012 0.00269 -0.02521 83 3PY -0.00543 -0.00213 -0.00646 0.00279 0.00162 84 3PZ -0.01479 -0.00453 -0.00425 0.03098 -0.02913 85 4XX 0.00199 -0.00649 -0.00089 -0.00321 0.00179 86 4YY 0.00045 -0.00091 0.00012 0.00001 0.00050 87 4ZZ -0.00512 -0.00124 0.00018 0.00349 -0.00580 88 4XY 0.00527 0.00371 -0.00190 -0.00116 0.00390 89 4XZ 0.00204 0.00603 -0.00147 0.00206 0.00366 90 4YZ 0.00733 -0.00116 0.00081 -0.00307 0.00469 91 7 H 1S 0.00176 -0.07828 -0.00005 0.00191 -0.01153 92 2S 0.00112 -0.01823 -0.00143 0.00370 -0.00164 93 8 H 1S 0.06199 -0.03726 -0.01524 0.02449 -0.08072 94 2S 0.01301 -0.00267 -0.00580 0.00883 -0.02760 95 9 H 1S 0.06195 0.03732 -0.01524 -0.02447 0.08075 96 2S 0.01301 0.00268 -0.00580 -0.00882 0.02761 97 10 H 1S 0.00168 0.07828 -0.00005 -0.00198 0.01148 98 2S 0.00110 0.01823 -0.00143 -0.00373 0.00162 99 11 H 1S -0.06332 0.04061 -0.00729 0.05719 -0.07087 100 2S -0.01499 0.00577 -0.00294 0.02241 -0.02580 101 12 H 1S -0.06631 0.03953 0.00002 0.05579 -0.07742 102 2S -0.01108 0.00803 -0.00103 0.02330 -0.02484 103 13 H 1S -0.06328 -0.04066 -0.00726 -0.05717 0.07089 104 2S -0.01499 -0.00578 -0.00293 -0.02240 0.02581 105 14 H 1S -0.06627 -0.03959 0.00005 -0.05577 0.07743 106 2S -0.01107 -0.00803 -0.00102 -0.02329 0.02485 107 15 C 1S 0.01747 0.01777 -0.07096 -0.08781 -0.04650 108 2S -0.03513 -0.03195 0.14489 0.18008 0.09461 109 2PX -0.01045 0.01871 -0.08178 0.01560 0.01863 110 2PY -0.00944 0.02195 0.15172 -0.12180 -0.06469 111 2PZ -0.00824 -0.00127 -0.07421 -0.02502 -0.00339 112 3S -0.02789 -0.04797 0.13020 0.17903 0.10393 113 3PX -0.00188 0.00588 -0.02270 -0.00683 0.00827 114 3PY -0.00061 -0.00306 0.02757 -0.02448 -0.01023 115 3PZ -0.00291 -0.00723 -0.01786 -0.01058 0.00468 116 4XX 0.00251 0.00038 -0.01324 -0.00266 -0.00280 117 4YY -0.00095 0.00133 0.00729 -0.00484 -0.00264 118 4ZZ -0.00002 0.00035 -0.00580 -0.00085 0.00058 119 4XY 0.00031 -0.00169 0.00772 -0.00231 -0.00250 120 4XZ -0.00044 0.00095 -0.00631 0.00620 0.00366 121 4YZ -0.00013 -0.00053 0.00706 0.00513 0.00148 122 16 O 1S -0.00317 -0.01146 0.07180 0.02433 0.01582 123 2S 0.00735 0.02529 -0.16625 -0.05517 -0.03644 124 2PX 0.03191 0.02193 0.07463 -0.15278 -0.10566 125 2PY 0.00943 0.00934 0.08559 -0.04342 -0.02976 126 2PZ 0.01571 0.00797 0.05881 -0.13469 -0.07518 127 3S 0.01059 0.03705 -0.22636 -0.07955 -0.05564 128 3PX 0.01495 0.00784 0.03111 -0.07049 -0.05029 129 3PY 0.00577 0.00594 0.04600 -0.01968 -0.01493 130 3PZ 0.00550 0.00242 0.02359 -0.06594 -0.03252 131 4XX -0.00089 -0.00152 0.00042 0.00498 0.00281 132 4YY 0.00169 0.00017 0.01012 -0.00238 -0.00211 133 4ZZ -0.00041 -0.00097 0.00092 0.00336 0.00164 134 4XY 0.00276 0.00074 0.00226 -0.00616 -0.00415 135 4XZ 0.00003 -0.00001 0.00083 0.00480 0.00175 136 4YZ 0.00153 0.00038 0.00212 -0.00555 -0.00308 137 17 C 1S -0.02685 -0.00005 -0.12593 -0.00003 0.00000 138 2S 0.05682 0.00010 0.26598 0.00005 0.00000 139 2PX 0.00667 0.00001 0.06995 0.00002 0.00000 140 2PY 0.00001 -0.02598 -0.00005 0.17215 0.11286 141 2PZ -0.00511 0.00000 0.06010 0.00005 0.00003 142 3S 0.04467 0.00008 0.25264 0.00005 0.00000 143 3PX 0.00815 0.00001 0.02263 0.00001 0.00000 144 3PY 0.00000 -0.00373 -0.00002 0.04738 0.03006 145 3PZ 0.00227 0.00000 0.02334 0.00001 0.00001 146 4XX -0.00134 0.00000 0.00086 0.00000 0.00000 147 4YY 0.00051 0.00000 -0.01400 0.00000 0.00000 148 4ZZ -0.00064 0.00000 0.00323 0.00000 0.00000 149 4XY 0.00000 0.00215 0.00000 -0.01231 -0.00732 150 4XZ -0.00066 0.00000 -0.00706 0.00000 0.00000 151 4YZ 0.00000 0.00243 0.00000 -0.00976 -0.00690 152 18 C 1S 0.01748 -0.01769 -0.07099 0.08777 0.04650 153 2S -0.03515 0.03179 0.14496 -0.18000 -0.09461 154 2PX -0.01043 -0.01876 -0.08176 -0.01565 -0.01865 155 2PY 0.00942 0.02200 -0.15165 -0.12187 -0.06468 156 2PZ -0.00823 0.00128 -0.07429 0.02494 0.00337 157 3S -0.02794 0.04786 0.13026 -0.17896 -0.10394 158 3PX -0.00187 -0.00589 -0.02270 0.00682 -0.00828 159 3PY 0.00062 -0.00305 -0.02756 -0.02450 -0.01023 160 3PZ -0.00292 0.00723 -0.01788 0.01056 -0.00468 161 4XX 0.00251 -0.00037 -0.01324 0.00265 0.00280 162 4YY -0.00094 -0.00134 0.00729 0.00485 0.00264 163 4ZZ -0.00002 -0.00034 -0.00580 0.00085 -0.00058 164 4XY -0.00031 -0.00169 -0.00771 -0.00232 -0.00250 165 4XZ -0.00044 -0.00095 -0.00632 -0.00620 -0.00365 166 4YZ 0.00013 -0.00053 -0.00705 0.00513 0.00148 167 19 H 1S 0.01388 0.00003 0.11964 0.00002 0.00000 168 2S -0.00391 0.00000 0.03919 0.00001 0.00000 169 20 H 1S 0.02052 0.00004 0.11782 0.00003 0.00000 170 2S 0.00291 0.00001 0.03884 0.00001 0.00000 171 21 O 1S -0.00318 0.01146 0.07182 -0.02430 -0.01582 172 2S 0.00738 -0.02528 -0.16628 0.05509 0.03644 173 2PX 0.03193 -0.02183 0.07457 0.15279 0.10565 174 2PY -0.00944 0.00932 -0.08561 -0.04353 -0.02979 175 2PZ 0.01572 -0.00789 0.05871 0.13467 0.07517 176 3S 0.01063 -0.03705 -0.22641 0.07944 0.05564 177 3PX 0.01496 -0.00779 0.03108 0.07049 0.05028 178 3PY -0.00578 0.00593 -0.04600 -0.01973 -0.01494 179 3PZ 0.00550 -0.00238 0.02355 0.06593 0.03251 180 4XX -0.00089 0.00152 0.00042 -0.00498 -0.00281 181 4YY 0.00169 -0.00017 0.01012 0.00239 0.00211 182 4ZZ -0.00041 0.00097 0.00092 -0.00336 -0.00165 183 4XY -0.00276 0.00073 -0.00226 -0.00616 -0.00415 184 4XZ 0.00003 0.00001 0.00083 -0.00480 -0.00176 185 4YZ -0.00153 0.00038 -0.00212 -0.00555 -0.00308 186 22 H 1S -0.00554 0.02081 0.04667 -0.11443 -0.05443 187 2S 0.00012 0.00904 0.01221 -0.04886 -0.02452 188 23 H 1S -0.00552 -0.02086 0.04663 0.11446 0.05443 189 2S 0.00013 -0.00905 0.01220 0.04887 0.02453 21 22 23 24 25 O O O O O Eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 1 1 C 1S 0.05777 -0.00579 -0.00592 0.00561 -0.06866 2 2S -0.11582 0.00999 0.01304 -0.01092 0.14101 3 2PX 0.08819 -0.03562 -0.03377 0.11958 -0.06732 4 2PY 0.12786 0.00870 0.00486 -0.12152 0.08176 5 2PZ 0.08054 -0.05546 -0.06810 0.12501 -0.06341 6 3S -0.10818 0.02375 0.01898 -0.01969 0.15358 7 3PX 0.02587 -0.00721 -0.00866 0.03775 -0.02540 8 3PY 0.02596 0.00465 0.00352 -0.03419 0.03610 9 3PZ 0.02629 -0.01626 -0.02268 0.03896 -0.02710 10 4XX 0.00660 -0.00037 0.00104 0.00067 -0.00257 11 4YY -0.00366 0.00078 0.00126 -0.00220 -0.00865 12 4ZZ 0.00338 -0.00009 -0.00099 -0.00282 0.00197 13 4XY 0.00488 -0.00003 -0.00048 -0.00197 -0.00851 14 4XZ 0.00028 -0.00072 -0.00019 -0.00166 0.00580 15 4YZ 0.00463 -0.00032 -0.00041 -0.00049 -0.00856 16 2 C 1S 0.05778 -0.00580 -0.00596 0.00559 0.06866 17 2S -0.11586 0.01002 0.01311 -0.01088 -0.14101 18 2PX 0.08815 -0.03562 -0.03379 0.11960 0.06735 19 2PY -0.12788 -0.00869 -0.00488 0.12144 0.08172 20 2PZ 0.08051 -0.05547 -0.06812 0.12504 0.06344 21 3S -0.10819 0.02375 0.01904 -0.01964 -0.15357 22 3PX 0.02587 -0.00722 -0.00867 0.03776 0.02542 23 3PY -0.02596 -0.00465 -0.00354 0.03417 0.03608 24 3PZ 0.02629 -0.01628 -0.02270 0.03897 0.02712 25 4XX 0.00659 -0.00037 0.00104 0.00067 0.00256 26 4YY -0.00365 0.00078 0.00126 -0.00220 0.00865 27 4ZZ 0.00337 -0.00009 -0.00099 -0.00282 -0.00197 28 4XY -0.00488 0.00003 0.00049 0.00197 -0.00850 29 4XZ 0.00028 -0.00072 -0.00019 -0.00166 -0.00580 30 4YZ -0.00463 0.00032 0.00041 0.00049 -0.00856 31 3 C 1S -0.10044 0.01558 0.00860 0.01137 -0.06067 32 2S 0.20279 -0.03235 -0.01627 -0.02679 0.12514 33 2PX 0.01260 0.01484 0.05202 -0.00980 0.07969 34 2PY -0.07702 -0.04611 -0.04690 0.19470 -0.12110 35 2PZ -0.00581 -0.01738 -0.02620 0.00099 0.00932 36 3S 0.19308 -0.03430 -0.02156 -0.02378 0.14777 37 3PX 0.01069 0.01157 0.01838 0.00796 0.03125 38 3PY -0.03296 -0.02218 -0.02184 0.08412 -0.04746 39 3PZ -0.00729 -0.00758 -0.00783 0.00757 -0.00610 40 4XX -0.00762 0.00146 0.00369 0.00044 -0.00840 41 4YY 0.00386 -0.00072 0.00074 -0.00234 0.01124 42 4ZZ -0.00804 0.00312 0.00023 -0.00120 -0.00978 43 4XY -0.00102 -0.00026 0.00209 -0.00110 -0.00080 44 4XZ -0.00064 -0.00172 0.00080 -0.00175 -0.00523 45 4YZ 0.00140 0.00018 -0.00131 -0.00126 0.00177 46 4 C 1S 0.04252 -0.01093 0.00713 0.00494 0.04759 47 2S -0.08537 0.02341 -0.01592 -0.00824 -0.09548 48 2PX -0.02099 0.01135 0.11061 -0.01837 -0.00296 49 2PY -0.08215 -0.00278 -0.02273 0.08605 0.03680 50 2PZ -0.10021 0.06087 0.00884 -0.09227 -0.10064 51 3S -0.08343 0.02133 -0.01804 -0.03037 -0.12913 52 3PX -0.00888 -0.00204 0.04728 -0.00935 -0.00631 53 3PY -0.02526 -0.00230 -0.00267 0.03831 0.00885 54 3PZ -0.03444 0.02303 -0.00576 -0.03543 -0.04442 55 4XX -0.00222 0.00181 0.00382 -0.00452 -0.00649 56 4YY -0.00234 0.00128 -0.00084 -0.00068 0.00796 57 4ZZ 0.00776 -0.00192 -0.00222 0.00158 0.00280 58 4XY 0.00141 -0.00023 -0.00061 -0.00113 0.00072 59 4XZ 0.00352 -0.00154 0.00045 0.00308 0.00259 60 4YZ 0.00491 0.00033 0.00103 -0.00361 0.00969 61 5 C 1S 0.04253 -0.01093 0.00715 0.00496 -0.04759 62 2S -0.08539 0.02341 -0.01594 -0.00826 0.09547 63 2PX -0.02097 0.01135 0.11060 -0.01838 0.00287 64 2PY 0.08217 0.00277 0.02272 -0.08603 0.03680 65 2PZ -0.10019 0.06087 0.00882 -0.09231 0.10067 66 3S -0.08345 0.02135 -0.01807 -0.03039 0.12911 67 3PX -0.00887 -0.00203 0.04729 -0.00936 0.00627 68 3PY 0.02527 0.00229 0.00268 -0.03830 0.00884 69 3PZ -0.03444 0.02303 -0.00577 -0.03545 0.04443 70 4XX -0.00222 0.00181 0.00382 -0.00453 0.00649 71 4YY -0.00234 0.00128 -0.00083 -0.00068 -0.00797 72 4ZZ 0.00776 -0.00193 -0.00221 0.00159 -0.00279 73 4XY -0.00141 0.00023 0.00061 0.00113 0.00071 74 4XZ 0.00352 -0.00153 0.00046 0.00308 -0.00259 75 4YZ -0.00492 -0.00033 -0.00103 0.00361 0.00968 76 6 C 1S -0.10045 0.01558 0.00857 0.01136 0.06068 77 2S 0.20281 -0.03234 -0.01620 -0.02676 -0.12514 78 2PX 0.01259 0.01487 0.05210 -0.00982 -0.07974 79 2PY 0.07702 0.04614 0.04693 -0.19467 -0.12107 80 2PZ -0.00580 -0.01737 -0.02616 0.00094 -0.00936 81 3S 0.19310 -0.03433 -0.02152 -0.02375 -0.14779 82 3PX 0.01069 0.01159 0.01840 0.00795 -0.03127 83 3PY 0.03296 0.02220 0.02186 -0.08412 -0.04745 84 3PZ -0.00728 -0.00757 -0.00781 0.00755 0.00610 85 4XX -0.00762 0.00146 0.00368 0.00044 0.00840 86 4YY 0.00386 -0.00072 0.00075 -0.00234 -0.01124 87 4ZZ -0.00804 0.00312 0.00023 -0.00120 0.00978 88 4XY 0.00102 0.00026 -0.00209 0.00110 -0.00080 89 4XZ -0.00064 -0.00172 0.00080 -0.00175 0.00523 90 4YZ -0.00139 -0.00018 0.00131 0.00126 0.00176 91 7 H 1S 0.11653 0.01260 0.02175 -0.11119 0.13425 92 2S 0.04981 0.01108 0.01473 -0.06459 0.08428 93 8 H 1S -0.06384 0.03490 0.03926 -0.11518 -0.13647 94 2S -0.02654 0.02239 0.02500 -0.08180 -0.08571 95 9 H 1S -0.06383 0.03488 0.03920 -0.11520 0.13646 96 2S -0.02654 0.02238 0.02497 -0.08181 0.08571 97 10 H 1S 0.11653 0.01262 0.02179 -0.11116 -0.13425 98 2S 0.04981 0.01109 0.01475 -0.06456 -0.08428 99 11 H 1S -0.04533 0.02696 -0.03564 -0.04742 0.08687 100 2S -0.02102 0.01430 -0.01687 -0.03211 0.05390 101 12 H 1S -0.04009 0.02251 0.06304 -0.03817 0.06613 102 2S -0.01544 0.02011 0.05456 -0.01538 0.03474 103 13 H 1S -0.04533 0.02697 -0.03560 -0.04742 -0.08684 104 2S -0.02102 0.01430 -0.01685 -0.03211 -0.05388 105 14 H 1S -0.04007 0.02250 0.06308 -0.03813 -0.06614 106 2S -0.01543 0.02011 0.05460 -0.01535 -0.03473 107 15 C 1S 0.01290 -0.01130 -0.00254 0.00040 0.00053 108 2S -0.02958 0.02328 0.00426 -0.00138 -0.00349 109 2PX -0.03286 -0.04706 -0.05284 -0.05236 -0.05581 110 2PY -0.06500 -0.20829 -0.03739 -0.07083 -0.00317 111 2PZ 0.00871 -0.14862 0.06085 -0.00725 -0.02280 112 3S -0.01323 0.04136 0.01190 0.00771 0.00197 113 3PX -0.00910 -0.00981 -0.02865 -0.02082 -0.01926 114 3PY -0.01985 -0.06534 -0.01354 -0.02152 -0.00888 115 3PZ 0.00791 -0.05092 0.03000 -0.00158 0.00151 116 4XX 0.00201 -0.00186 -0.00641 -0.00145 -0.00224 117 4YY -0.00119 0.00217 0.00006 -0.00027 0.00176 118 4ZZ 0.00208 0.00274 0.00668 0.00316 0.00097 119 4XY -0.00068 -0.00497 -0.00234 -0.00558 0.00606 120 4XZ -0.00182 -0.00161 0.00135 -0.00177 -0.00416 121 4YZ -0.00098 -0.00037 -0.00041 0.00024 0.00247 122 16 O 1S -0.00799 -0.02287 -0.00111 -0.01701 0.00317 123 2S 0.02011 0.05216 0.00201 0.03816 -0.00613 124 2PX 0.00309 0.03831 -0.13225 -0.02273 0.06696 125 2PY -0.03235 -0.17750 -0.04789 -0.09703 0.01070 126 2PZ 0.01445 -0.05143 0.13440 0.03404 0.06733 127 3S 0.02129 0.07580 0.00335 0.06356 -0.01877 128 3PX 0.00552 0.02678 -0.07506 -0.01037 0.03647 129 3PY -0.01901 -0.10538 -0.02881 -0.05784 0.00342 130 3PZ 0.00936 -0.02521 0.07967 0.02028 0.03581 131 4XX 0.00211 0.00613 0.00223 0.00317 0.00071 132 4YY -0.00197 -0.01500 -0.00442 -0.00825 0.00140 133 4ZZ 0.00091 0.00754 0.00194 0.00244 0.00014 134 4XY 0.00246 0.01009 -0.00759 0.00102 0.00305 135 4XZ -0.00006 0.00438 -0.00024 0.00147 -0.00052 136 4YZ 0.00221 0.00179 0.01077 0.00478 0.00270 137 17 C 1S -0.00412 -0.01447 -0.00171 0.00101 0.00000 138 2S 0.01025 0.03235 0.00153 -0.00266 -0.00001 139 2PX 0.01817 0.19705 -0.16164 0.02032 -0.00008 140 2PY 0.00007 -0.00003 -0.00007 -0.00005 -0.07634 141 2PZ 0.01335 0.06164 0.29224 0.11448 0.00009 142 3S 0.01063 0.04614 0.01174 0.00613 0.00000 143 3PX 0.00930 0.07373 -0.07517 0.00514 -0.00003 144 3PY 0.00002 -0.00001 -0.00003 -0.00002 -0.03031 145 3PZ 0.00681 0.01505 0.11748 0.04977 0.00004 146 4XX -0.00072 -0.00217 -0.00518 -0.00282 0.00000 147 4YY 0.00082 -0.00330 -0.00296 0.00015 0.00000 148 4ZZ -0.00070 0.00216 0.00725 0.00198 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00342 150 4XZ -0.00230 -0.01383 -0.00293 -0.00588 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00250 152 18 C 1S 0.01296 -0.01131 -0.00253 0.00040 -0.00054 153 2S -0.02970 0.02329 0.00425 -0.00137 0.00351 154 2PX -0.03290 -0.04701 -0.05282 -0.05231 0.05579 155 2PY 0.06491 0.20835 0.03735 0.07082 -0.00318 156 2PZ 0.00877 -0.14854 0.06090 -0.00719 0.02273 157 3S -0.01336 0.04137 0.01191 0.00771 -0.00195 158 3PX -0.00911 -0.00981 -0.02865 -0.02080 0.01925 159 3PY 0.01984 0.06537 0.01353 0.02152 -0.00888 160 3PZ 0.00793 -0.05090 0.03003 -0.00156 -0.00154 161 4XX 0.00201 -0.00186 -0.00640 -0.00145 0.00223 162 4YY -0.00119 0.00216 0.00006 -0.00028 -0.00176 163 4ZZ 0.00208 0.00274 0.00668 0.00316 -0.00096 164 4XY 0.00067 0.00498 0.00234 0.00559 0.00606 165 4XZ -0.00183 -0.00161 0.00135 -0.00177 0.00417 166 4YZ 0.00099 0.00036 0.00041 -0.00024 0.00247 167 19 H 1S 0.00597 0.03494 0.16512 0.05587 0.00006 168 2S -0.00202 0.02820 0.10302 0.03191 0.00004 169 20 H 1S 0.00938 0.09679 -0.12048 -0.00902 -0.00006 170 2S 0.00390 0.05974 -0.06857 -0.00106 -0.00004 171 21 O 1S -0.00801 -0.02287 -0.00112 -0.01701 -0.00319 172 2S 0.02014 0.05215 0.00201 0.03816 0.00616 173 2PX 0.00322 0.03830 -0.13226 -0.02277 -0.06699 174 2PY 0.03231 0.17751 0.04783 0.09701 0.01078 175 2PZ 0.01458 -0.05138 0.13440 0.03403 -0.06723 176 3S 0.02134 0.07579 0.00334 0.06356 0.01883 177 3PX 0.00558 0.02678 -0.07506 -0.01039 -0.03649 178 3PY 0.01898 0.10538 0.02877 0.05783 0.00346 179 3PZ 0.00943 -0.02517 0.07968 0.02028 -0.03575 180 4XX 0.00211 0.00612 0.00223 0.00317 -0.00071 181 4YY -0.00197 -0.01500 -0.00441 -0.00825 -0.00140 182 4ZZ 0.00091 0.00754 0.00193 0.00243 -0.00013 183 4XY -0.00246 -0.01009 0.00759 -0.00102 0.00305 184 4XZ -0.00007 0.00437 -0.00023 0.00147 0.00052 185 4YZ -0.00222 -0.00180 -0.01077 -0.00478 0.00269 186 22 H 1S 0.01075 0.13595 0.00211 0.02902 -0.02153 187 2S 0.00766 0.08376 0.00491 0.01457 -0.01644 188 23 H 1S 0.01084 0.13596 0.00216 0.02904 0.02158 189 2S 0.00770 0.08376 0.00494 0.01458 0.01648 26 27 28 29 30 O O O O O Eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 1 1 C 1S -0.00120 0.00625 -0.00354 0.00559 0.00395 2 2S 0.00425 -0.01006 0.00966 -0.01250 -0.01197 3 2PX -0.02238 0.00986 -0.05316 -0.15099 -0.13050 4 2PY -0.06935 -0.00347 -0.01522 -0.18280 0.01869 5 2PZ -0.06436 0.03413 0.01817 -0.07802 -0.16165 6 3S -0.00655 -0.02629 0.00143 -0.01474 -0.01997 7 3PX -0.00791 -0.00375 -0.02731 -0.05872 -0.01901 8 3PY -0.02183 0.00868 -0.00633 -0.06697 0.03734 9 3PZ -0.02908 0.01225 0.01264 -0.02597 -0.03718 10 4XX 0.00114 -0.00063 -0.00277 -0.00383 -0.00134 11 4YY 0.00113 0.00166 0.00108 0.00236 0.00747 12 4ZZ -0.00204 0.00065 0.00214 0.00279 -0.00139 13 4XY -0.00167 0.00155 0.00064 -0.00141 -0.00774 14 4XZ -0.00011 0.00049 0.00132 -0.00123 -0.00134 15 4YZ -0.00051 0.00326 -0.00079 -0.00116 -0.01108 16 2 C 1S -0.00140 -0.00620 -0.00355 0.00558 -0.00395 17 2S 0.00455 0.00988 0.00966 -0.01248 0.01196 18 2PX -0.02266 -0.00903 -0.05315 -0.15105 0.13036 19 2PY 0.06923 -0.00598 0.01523 0.18284 0.01874 20 2PZ -0.06551 -0.03185 0.01814 -0.07812 0.16161 21 3S -0.00568 0.02652 0.00145 -0.01469 0.01996 22 3PX -0.00775 0.00406 -0.02730 -0.05871 0.01896 23 3PY 0.02215 0.00787 0.00636 0.06697 0.03738 24 3PZ -0.02949 -0.01122 0.01262 -0.02598 0.03718 25 4XX 0.00116 0.00059 -0.00277 -0.00383 0.00133 26 4YY 0.00108 -0.00170 0.00108 0.00236 -0.00746 27 4ZZ -0.00207 -0.00058 0.00214 0.00279 0.00139 28 4XY 0.00172 0.00149 -0.00064 0.00142 -0.00775 29 4XZ -0.00013 -0.00049 0.00132 -0.00123 0.00133 30 4YZ 0.00063 0.00323 0.00080 0.00117 -0.01108 31 3 C 1S -0.00074 0.02363 -0.00214 0.00060 -0.02878 32 2S -0.00141 -0.05024 0.00584 -0.00138 0.06685 33 2PX 0.11458 0.01396 -0.01732 0.12461 -0.10469 34 2PY 0.01001 0.02283 -0.00581 -0.02325 0.25097 35 2PZ 0.02783 -0.02691 0.06190 0.23323 0.02895 36 3S 0.01725 -0.06035 0.00551 0.00541 0.09674 37 3PX 0.04374 0.00268 -0.01277 0.03767 -0.04687 38 3PY 0.02203 0.00519 -0.00258 -0.00140 0.07411 39 3PZ 0.00381 -0.02489 0.02407 0.08412 0.00992 40 4XX 0.00044 0.00144 0.00085 -0.00452 0.00004 41 4YY 0.00182 -0.00311 -0.00032 0.00209 -0.01130 42 4ZZ -0.00177 0.00500 -0.00088 0.00367 0.00286 43 4XY 0.00394 0.00073 -0.00136 0.00134 -0.00222 44 4XZ 0.00398 -0.00164 -0.00059 -0.00424 -0.00024 45 4YZ 0.00044 -0.00098 0.00216 0.00482 -0.00102 46 4 C 1S -0.00487 -0.01522 0.00364 -0.00176 -0.00811 47 2S 0.01052 0.03247 -0.00813 0.00572 0.01555 48 2PX 0.21543 0.01464 -0.08686 -0.11621 -0.12064 49 2PY 0.00478 -0.01312 -0.03032 -0.13150 0.01375 50 2PZ -0.12316 0.05068 -0.02088 -0.16202 -0.08085 51 3S 0.01850 0.04413 -0.00695 0.00527 0.05026 52 3PX 0.10079 -0.00535 -0.03788 -0.05320 -0.05861 53 3PY -0.00486 -0.01046 -0.01204 -0.06090 0.03104 54 3PZ -0.04589 0.02308 -0.00907 -0.07292 -0.02696 55 4XX 0.00023 0.00259 -0.00136 -0.00505 -0.00358 56 4YY 0.00069 -0.00219 -0.00104 -0.00189 -0.00493 57 4ZZ -0.00296 -0.00069 0.00195 0.00497 0.00674 58 4XY -0.00239 -0.00139 0.00095 0.00076 0.00736 59 4XZ 0.00780 -0.00146 -0.00196 -0.00161 0.00212 60 4YZ 0.00029 -0.00382 0.00057 0.00227 0.00153 61 5 C 1S -0.00434 0.01538 0.00367 -0.00177 0.00810 62 2S 0.00938 -0.03281 -0.00818 0.00573 -0.01553 63 2PX 0.21480 -0.02237 -0.08688 -0.11628 0.12058 64 2PY -0.00520 -0.01291 0.03030 0.13154 0.01373 65 2PZ -0.12484 -0.04617 -0.02095 -0.16201 0.08070 66 3S 0.01694 -0.04477 -0.00703 0.00530 -0.05023 67 3PX 0.10093 0.00172 -0.03788 -0.05323 0.05859 68 3PY 0.00449 -0.01062 0.01202 0.06091 0.03104 69 3PZ -0.04666 -0.02139 -0.00911 -0.07290 0.02690 70 4XX 0.00013 -0.00260 -0.00136 -0.00505 0.00358 71 4YY 0.00076 0.00217 -0.00103 -0.00189 0.00493 72 4ZZ -0.00292 0.00079 0.00195 0.00497 -0.00674 73 4XY 0.00234 -0.00147 -0.00095 -0.00076 0.00736 74 4XZ 0.00785 0.00118 -0.00197 -0.00162 -0.00211 75 4YZ -0.00042 -0.00380 -0.00058 -0.00227 0.00153 76 6 C 1S -0.00157 -0.02358 -0.00216 0.00059 0.02878 77 2S 0.00036 0.05025 0.00589 -0.00134 -0.06684 78 2PX 0.11398 -0.01805 -0.01734 0.12451 0.10486 79 2PY -0.00931 0.02320 0.00585 0.02303 0.25096 80 2PZ 0.02882 0.02587 0.06194 0.23324 -0.02869 81 3S 0.01936 0.05968 0.00557 0.00549 -0.09671 82 3PX 0.04361 -0.00424 -0.01277 0.03762 0.04693 83 3PY -0.02187 0.00598 0.00259 0.00133 0.07411 84 3PZ 0.00472 0.02474 0.02411 0.08413 -0.00984 85 4XX 0.00039 -0.00145 0.00085 -0.00453 -0.00004 86 4YY 0.00193 0.00305 -0.00032 0.00209 0.01130 87 4ZZ -0.00194 -0.00494 -0.00089 0.00367 -0.00286 88 4XY -0.00391 0.00086 0.00137 -0.00133 -0.00222 89 4XZ 0.00404 0.00150 -0.00059 -0.00425 0.00024 90 4YZ -0.00047 -0.00096 -0.00217 -0.00482 -0.00102 91 7 H 1S 0.00331 -0.03354 0.00102 0.01421 -0.13789 92 2S 0.00788 -0.02249 0.00154 0.01510 -0.13995 93 8 H 1S 0.01426 0.02407 0.01005 0.02127 -0.11818 94 2S 0.00936 0.02231 0.00753 0.02057 -0.11368 95 9 H 1S 0.01345 -0.02456 0.01003 0.02115 0.11820 96 2S 0.00860 -0.02262 0.00751 0.02046 0.11371 97 10 H 1S 0.00443 0.03341 0.00108 0.01415 0.13790 98 2S 0.00862 0.02221 0.00158 0.01503 0.13994 99 11 H 1S -0.12876 -0.02720 0.02742 0.00671 -0.01896 100 2S -0.10126 -0.01305 0.02206 0.00443 -0.01051 101 12 H 1S 0.08763 -0.03614 -0.04327 -0.06242 0.07967 102 2S 0.04902 -0.02840 -0.03353 -0.04785 0.07168 103 13 H 1S -0.12771 0.03186 0.02745 0.00664 0.01889 104 2S -0.10073 0.01671 0.02207 0.00438 0.01044 105 14 H 1S 0.08886 0.03296 -0.04322 -0.06234 -0.07971 106 2S 0.04999 0.02661 -0.03350 -0.04778 -0.07172 107 15 C 1S 0.00537 -0.03946 -0.00836 -0.00531 -0.00942 108 2S -0.01353 0.07849 0.02255 0.01021 0.01457 109 2PX -0.00715 -0.13653 0.15801 -0.04212 0.00848 110 2PY 0.00783 -0.07105 -0.02767 0.01881 -0.00429 111 2PZ 0.07685 -0.19517 0.14085 -0.06022 -0.02225 112 3S -0.00251 0.13030 0.01898 0.01861 0.06717 113 3PX -0.00233 -0.04038 0.05947 -0.00977 0.00015 114 3PY 0.00118 0.00032 -0.01213 0.00248 0.02436 115 3PZ 0.03478 -0.05423 0.05108 -0.02257 -0.01339 116 4XX 0.00308 -0.01070 0.00344 -0.00602 0.00226 117 4YY -0.00137 0.00378 -0.00225 0.00232 -0.00242 118 4ZZ -0.00107 0.00183 -0.00325 0.00236 -0.00172 119 4XY -0.00233 0.01429 -0.00453 0.00074 -0.00112 120 4XZ -0.00288 -0.00639 0.00580 -0.00248 -0.00030 121 4YZ -0.00081 0.02157 -0.00482 0.00060 0.00368 122 16 O 1S 0.00461 0.01635 0.02450 -0.00767 0.00131 123 2S -0.01051 -0.03615 -0.05363 0.01539 -0.00047 124 2PX 0.00231 0.21744 -0.21715 0.05703 0.04271 125 2PY -0.02147 0.03309 -0.02831 -0.01751 0.03482 126 2PZ -0.05862 0.12375 -0.16112 0.06551 -0.05199 127 3S -0.02408 -0.08240 -0.10858 0.03565 -0.00959 128 3PX 0.00311 0.11717 -0.11965 0.03163 0.03051 129 3PY -0.01704 0.01024 -0.01023 -0.01271 0.02101 130 3PZ -0.03150 0.06071 -0.08942 0.04128 -0.03666 131 4XX 0.00501 -0.00003 0.00672 -0.00200 -0.00062 132 4YY -0.00235 0.00224 -0.00245 -0.00124 0.00222 133 4ZZ -0.00229 0.00448 0.00307 -0.00037 0.00130 134 4XY 0.00184 0.00904 -0.00851 0.00233 0.00110 135 4XZ -0.00181 0.00161 0.00474 -0.00052 0.00143 136 4YZ -0.00463 0.00528 -0.00620 0.00322 -0.00198 137 17 C 1S 0.00237 -0.00002 -0.02917 0.00247 -0.00001 138 2S -0.00776 0.00009 0.06150 -0.00451 0.00002 139 2PX 0.19380 -0.00366 0.21819 -0.06922 -0.00009 140 2PY -0.00370 -0.20500 -0.00022 0.00004 -0.02049 141 2PZ -0.14795 0.00242 0.19158 0.00805 -0.00002 142 3S -0.00557 0.00004 0.07672 0.00022 0.00003 143 3PX 0.06266 -0.00119 0.08783 -0.01845 -0.00004 144 3PY -0.00175 -0.09710 -0.00010 0.00001 -0.00146 145 3PZ -0.06415 0.00106 0.07665 0.01186 -0.00001 146 4XX 0.01189 -0.00022 0.01438 -0.00650 0.00000 147 4YY -0.00487 0.00011 -0.03282 0.00883 0.00000 148 4ZZ -0.00638 0.00010 0.01646 -0.00244 0.00000 149 4XY 0.00012 0.00648 0.00000 0.00000 -0.00070 150 4XZ -0.00453 0.00009 -0.00711 0.00081 0.00000 151 4YZ 0.00015 0.00821 -0.00001 0.00000 0.00489 152 18 C 1S 0.00679 0.03925 -0.00830 -0.00532 0.00942 153 2S -0.01635 -0.07797 0.02243 0.01024 -0.01457 154 2PX -0.00222 0.13639 0.15818 -0.04213 -0.00848 155 2PY -0.01043 -0.07087 0.02751 -0.01876 -0.00417 156 2PZ 0.08390 0.19209 0.14115 -0.06031 0.02216 157 3S -0.00722 -0.13015 0.01879 0.01869 -0.06718 158 3PX -0.00086 0.04033 0.05954 -0.00977 -0.00014 159 3PY -0.00119 0.00031 0.01212 -0.00249 0.02439 160 3PZ 0.03673 0.05289 0.05118 -0.02259 0.01337 161 4XX 0.00346 0.01058 0.00346 -0.00602 -0.00226 162 4YY -0.00151 -0.00374 -0.00226 0.00232 0.00242 163 4ZZ -0.00114 -0.00178 -0.00325 0.00236 0.00173 164 4XY 0.00285 0.01418 0.00455 -0.00074 -0.00112 165 4XZ -0.00264 0.00650 0.00581 -0.00248 0.00030 166 4YZ 0.00160 0.02152 0.00485 -0.00061 0.00368 167 19 H 1S -0.09213 0.00153 0.13271 -0.00310 0.00000 168 2S -0.05375 0.00087 0.09184 -0.01989 -0.00001 169 20 H 1S 0.13322 -0.00248 0.12830 -0.04845 -0.00004 170 2S 0.10775 -0.00200 0.09165 -0.04209 -0.00004 171 21 O 1S 0.00402 -0.01654 0.02447 -0.00766 -0.00129 172 2S -0.00919 0.03658 -0.05357 0.01537 0.00042 173 2PX -0.00559 -0.21704 -0.21748 0.05712 -0.04268 174 2PY 0.02269 0.03228 0.02849 0.01742 0.03466 175 2PZ -0.06306 -0.12129 -0.16126 0.06550 0.05203 176 3S -0.02108 0.08337 -0.10844 0.03560 0.00949 177 3PX -0.00115 -0.11702 -0.11982 0.03170 -0.03050 178 3PY 0.01741 0.00961 0.01032 0.01266 0.02091 179 3PZ -0.03367 -0.05940 -0.08948 0.04127 0.03669 180 4XX 0.00501 -0.00016 0.00672 -0.00200 0.00062 181 4YY -0.00244 -0.00216 -0.00246 -0.00123 -0.00220 182 4ZZ -0.00244 -0.00440 0.00307 -0.00037 -0.00130 183 4XY -0.00151 0.00909 0.00852 -0.00233 0.00110 184 4XZ -0.00187 -0.00154 0.00474 -0.00052 -0.00143 185 4YZ 0.00482 0.00510 0.00620 -0.00322 -0.00198 186 22 H 1S -0.04665 -0.18003 -0.06472 0.02786 -0.01478 187 2S -0.03506 -0.14339 -0.05530 0.01831 -0.00363 188 23 H 1S -0.04008 0.18169 -0.06448 0.02779 0.01487 189 2S -0.02984 0.14464 -0.05510 0.01825 0.00370 31 32 33 34 35 O O O O O Eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 1 1 C 1S -0.00249 0.02007 0.01223 -0.00643 -0.00409 2 2S 0.00741 -0.04629 -0.02433 0.01318 0.00477 3 2PX -0.01453 -0.08404 -0.05073 -0.05046 0.02730 4 2PY -0.02489 0.23854 0.00024 0.08559 0.00100 5 2PZ 0.02388 -0.09527 -0.00985 0.10289 0.02502 6 3S -0.01280 -0.06437 -0.08274 0.01979 0.04666 7 3PX -0.01187 -0.03056 -0.03248 -0.02969 0.02513 8 3PY -0.01580 0.07012 0.01167 0.03440 0.00046 9 3PZ 0.01150 -0.03069 -0.01651 0.05311 0.02057 10 4XX -0.00201 0.00481 -0.00353 -0.00353 0.00028 11 4YY 0.00065 -0.00632 0.00527 -0.00089 -0.00150 12 4ZZ 0.00086 0.00891 0.00095 0.00337 -0.00086 13 4XY 0.00061 -0.00127 -0.00183 0.00193 0.00171 14 4XZ 0.00026 0.00686 -0.00211 0.00308 0.00052 15 4YZ -0.00075 -0.00276 0.00083 -0.00121 0.00182 16 2 C 1S -0.00250 0.02007 -0.01224 -0.00642 0.00409 17 2S 0.00742 -0.04629 0.02434 0.01317 -0.00478 18 2PX -0.01455 -0.08411 0.05073 -0.05047 -0.02730 19 2PY 0.02488 -0.23850 0.00010 -0.08560 0.00100 20 2PZ 0.02378 -0.09534 0.00995 0.10287 -0.02502 21 3S -0.01278 -0.06435 0.08279 0.01971 -0.04665 22 3PX -0.01186 -0.03058 0.03248 -0.02972 -0.02513 23 3PY 0.01577 -0.07009 0.01160 -0.03443 0.00046 24 3PZ 0.01147 -0.03070 0.01656 0.05307 -0.02057 25 4XX -0.00201 0.00481 0.00353 -0.00353 -0.00028 26 4YY 0.00065 -0.00632 -0.00527 -0.00089 0.00150 27 4ZZ 0.00086 0.00892 -0.00094 0.00337 0.00086 28 4XY -0.00061 0.00126 -0.00183 -0.00193 0.00172 29 4XZ 0.00026 0.00686 0.00212 0.00308 -0.00052 30 4YZ 0.00076 0.00276 0.00083 0.00121 0.00182 31 3 C 1S -0.00409 -0.00098 -0.00385 -0.01062 0.00196 32 2S 0.00786 0.00371 0.01261 0.02604 -0.00728 33 2PX -0.00045 -0.00007 0.06247 -0.11232 0.01389 34 2PY 0.01205 0.05199 0.14659 0.02074 -0.03834 35 2PZ 0.03032 0.01808 -0.04097 0.06545 0.01663 36 3S 0.02099 0.00005 -0.01679 0.01805 0.02529 37 3PX -0.00983 -0.01231 0.06287 -0.05855 -0.01451 38 3PY -0.00150 0.00960 0.02507 0.00747 -0.00872 39 3PZ -0.00555 -0.01918 -0.01880 0.04515 -0.00207 40 4XX -0.00045 0.00126 0.00636 0.00091 -0.00092 41 4YY 0.00025 -0.00414 -0.00710 -0.00407 0.00173 42 4ZZ -0.00113 0.00076 0.00064 -0.00310 -0.00005 43 4XY -0.00199 0.00742 0.00244 -0.00197 0.00056 44 4XZ 0.00168 0.00067 0.00398 0.00789 -0.00095 45 4YZ 0.00299 0.01013 -0.00176 0.00221 0.00063 46 4 C 1S -0.00653 -0.01878 -0.00308 -0.00180 0.00015 47 2S 0.01299 0.04165 0.00171 0.00562 -0.00170 48 2PX 0.05850 -0.06957 0.17260 0.10565 -0.03176 49 2PY 0.03740 0.23081 0.01233 -0.05252 -0.00286 50 2PZ -0.06971 -0.14249 -0.09066 -0.06559 0.00860 51 3S 0.03753 0.07145 0.04565 -0.00574 0.01206 52 3PX 0.02417 -0.02864 0.06930 0.04467 -0.00090 53 3PY 0.01165 0.09720 0.04195 -0.02232 -0.00785 54 3PZ -0.02581 -0.07914 -0.05799 -0.02469 0.01140 55 4XX -0.00083 -0.01120 0.00204 0.00431 -0.00077 56 4YY 0.00150 0.00684 -0.00292 -0.00111 0.00062 57 4ZZ -0.00217 -0.00187 -0.00006 -0.00321 -0.00004 58 4XY -0.00021 0.00040 -0.01238 0.00008 0.00243 59 4XZ 0.00543 0.00043 0.00658 0.01131 -0.00212 60 4YZ 0.00010 -0.00053 0.00354 0.00005 -0.00005 61 5 C 1S -0.00653 -0.01878 0.00309 -0.00179 -0.00015 62 2S 0.01299 0.04166 -0.00173 0.00560 0.00171 63 2PX 0.05828 -0.06963 -0.17254 0.10574 0.03177 64 2PY -0.03737 -0.23076 0.01248 0.05253 -0.00289 65 2PZ -0.06970 -0.14255 0.09066 -0.06572 -0.00863 66 3S 0.03757 0.07144 -0.04570 -0.00574 -0.01206 67 3PX 0.02405 -0.02865 -0.06929 0.04468 0.00091 68 3PY -0.01164 -0.09717 0.04201 0.02230 -0.00786 69 3PZ -0.02583 -0.07915 0.05800 -0.02479 -0.01142 70 4XX -0.00084 -0.01121 -0.00203 0.00431 0.00076 71 4YY 0.00150 0.00684 0.00291 -0.00111 -0.00062 72 4ZZ -0.00216 -0.00187 0.00006 -0.00321 0.00004 73 4XY 0.00020 -0.00041 -0.01238 -0.00007 0.00243 74 4XZ 0.00543 0.00042 -0.00658 0.01132 0.00213 75 4YZ -0.00010 0.00053 0.00354 -0.00006 -0.00005 76 6 C 1S -0.00411 -0.00099 0.00385 -0.01062 -0.00197 77 2S 0.00791 0.00372 -0.01261 0.02607 0.00729 78 2PX -0.00061 -0.00008 -0.06258 -0.11233 -0.01392 79 2PY -0.01207 -0.05201 0.14660 -0.02078 -0.03833 80 2PZ 0.03041 0.01806 0.04099 0.06555 -0.01662 81 3S 0.02102 0.00008 0.01674 0.01803 -0.02529 82 3PX -0.00994 -0.01231 -0.06292 -0.05853 0.01451 83 3PY 0.00154 -0.00961 0.02509 -0.00745 -0.00873 84 3PZ -0.00553 -0.01918 0.01882 0.04518 0.00208 85 4XX -0.00045 0.00125 -0.00636 0.00090 0.00092 86 4YY 0.00025 -0.00413 0.00710 -0.00407 -0.00173 87 4ZZ -0.00113 0.00075 -0.00064 -0.00310 0.00005 88 4XY 0.00200 -0.00742 0.00244 0.00196 0.00056 89 4XZ 0.00168 0.00067 -0.00397 0.00789 0.00095 90 4YZ -0.00299 -0.01013 -0.00176 -0.00221 0.00063 91 7 H 1S -0.00199 -0.03646 -0.08471 -0.02028 0.02180 92 2S -0.00985 -0.03849 -0.09123 -0.02025 0.01060 93 8 H 1S -0.00875 0.12972 -0.00802 0.01038 0.01845 94 2S -0.00443 0.13145 -0.00690 0.01036 0.01736 95 9 H 1S -0.00882 0.12971 0.00803 0.01039 -0.01844 96 2S -0.00449 0.13144 0.00690 0.01038 -0.01736 97 10 H 1S -0.00199 -0.03646 0.08469 -0.02030 -0.02179 98 2S -0.00987 -0.03850 0.09122 -0.02029 -0.01059 99 11 H 1S -0.05821 -0.06454 0.11655 -0.06736 -0.01944 100 2S -0.05970 -0.05740 0.10211 -0.06957 -0.01900 101 12 H 1S 0.01721 -0.09814 -0.09656 0.07034 0.02202 102 2S -0.00105 -0.09086 -0.10923 0.07218 0.04785 103 13 H 1S -0.05831 -0.06461 -0.11653 -0.06723 0.01941 104 2S -0.05979 -0.05746 -0.10209 -0.06946 0.01897 105 14 H 1S 0.01736 -0.09807 0.09668 0.07033 -0.02203 106 2S -0.00092 -0.09079 0.10937 0.07213 -0.04786 107 15 C 1S 0.01571 -0.00158 -0.01069 -0.00250 -0.03205 108 2S -0.03536 0.00297 0.01987 0.01055 0.07145 109 2PX 0.10968 -0.02788 -0.07153 0.12396 0.07262 110 2PY -0.25433 -0.00013 -0.00329 0.16229 0.00533 111 2PZ -0.09148 0.00561 0.07724 -0.14192 0.05687 112 3S -0.06183 0.00339 0.05623 0.00642 0.12184 113 3PX 0.05743 -0.00809 -0.05466 0.08421 -0.01023 114 3PY -0.06215 0.00308 0.01751 0.04982 0.05838 115 3PZ -0.03854 0.01190 0.04073 -0.08695 -0.00207 116 4XX 0.00967 -0.00186 -0.00526 -0.00071 0.00574 117 4YY -0.00921 0.00045 -0.00241 0.00531 -0.01187 118 4ZZ 0.00759 0.00163 0.00734 -0.00774 0.00278 119 4XY 0.00748 -0.00123 0.00576 0.00094 0.00356 120 4XZ 0.00774 -0.00117 -0.00024 -0.00498 0.00865 121 4YZ 0.00606 0.00065 -0.00469 -0.00586 0.00245 122 16 O 1S 0.04206 -0.00508 0.00994 -0.01691 0.03798 123 2S -0.08311 0.01209 -0.02399 0.03331 -0.07671 124 2PX -0.04281 0.00639 -0.14500 0.12740 -0.06695 125 2PY 0.23601 -0.02259 0.03627 -0.10616 0.42877 126 2PZ -0.10936 0.02552 0.20800 -0.09662 -0.02949 127 3S -0.20048 0.01872 -0.03377 0.07617 -0.14360 128 3PX -0.03245 0.00562 -0.10553 0.08715 -0.04977 129 3PY 0.14423 -0.01518 0.02256 -0.07067 0.28864 130 3PZ -0.07317 0.01664 0.13972 -0.05909 -0.02111 131 4XX -0.00322 0.00103 0.00438 -0.00843 0.00006 132 4YY 0.01731 -0.00141 0.00061 -0.00745 0.02088 133 4ZZ 0.00540 -0.00012 -0.00342 0.00722 -0.00161 134 4XY -0.00004 0.00031 -0.00641 0.00246 -0.00735 135 4XZ 0.00071 0.00017 -0.00224 0.00141 0.00210 136 4YZ -0.00223 0.00205 0.00780 -0.00592 -0.00362 137 17 C 1S -0.03269 0.00010 0.00002 0.02121 0.00001 138 2S 0.07838 0.00087 -0.00006 -0.05260 -0.00002 139 2PX -0.17815 -0.00224 0.00011 -0.02847 0.00000 140 2PY -0.00003 0.00001 -0.03365 -0.00002 -0.19040 141 2PZ -0.03351 0.01696 0.00002 0.15465 0.00000 142 3S 0.09177 0.00143 -0.00007 -0.06900 -0.00002 143 3PX -0.08317 0.00144 0.00005 0.00399 0.00000 144 3PY -0.00001 0.00000 -0.01581 -0.00001 -0.01446 145 3PZ -0.03467 0.01629 0.00001 0.03413 0.00001 146 4XX -0.00204 -0.00069 0.00000 -0.01620 0.00000 147 4YY -0.00918 0.00213 0.00001 0.00339 0.00000 148 4ZZ 0.00966 -0.00096 -0.00001 0.01463 0.00001 149 4XY 0.00000 0.00000 0.01161 -0.00001 0.01991 150 4XZ 0.01078 -0.00092 0.00000 -0.00067 0.00000 151 4YZ -0.00001 0.00000 -0.01043 0.00000 0.01547 152 18 C 1S 0.01573 -0.00158 0.01068 -0.00249 0.03204 153 2S -0.03540 0.00299 -0.01983 0.01053 -0.07144 154 2PX 0.10980 -0.02787 0.07154 0.12396 -0.07263 155 2PY 0.25435 0.00013 -0.00363 -0.16225 0.00529 156 2PZ -0.09146 0.00560 -0.07724 -0.14190 -0.05692 157 3S -0.06190 0.00342 -0.05617 0.00646 -0.12184 158 3PX 0.05749 -0.00810 0.05467 0.08422 0.01023 159 3PY 0.06220 -0.00310 0.01743 -0.04989 0.05836 160 3PZ -0.03857 0.01190 -0.04073 -0.08690 0.00206 161 4XX 0.00967 -0.00186 0.00524 -0.00072 -0.00574 162 4YY -0.00921 0.00045 0.00243 0.00530 0.01187 163 4ZZ 0.00759 0.00163 -0.00735 -0.00773 -0.00278 164 4XY -0.00747 0.00123 0.00577 -0.00094 0.00356 165 4XZ 0.00773 -0.00117 0.00024 -0.00497 -0.00865 166 4YZ -0.00608 -0.00065 -0.00467 0.00587 0.00246 167 19 H 1S 0.03919 0.00179 -0.00001 0.09798 0.00002 168 2S 0.03542 -0.00913 0.00000 0.13093 0.00002 169 20 H 1S -0.06400 -0.00491 0.00003 -0.08562 -0.00002 170 2S -0.07099 -0.00245 0.00004 -0.07631 -0.00002 171 21 O 1S 0.04204 -0.00508 -0.00998 -0.01690 -0.03800 172 2S -0.08308 0.01209 0.02407 0.03329 0.07675 173 2PX -0.04272 0.00641 0.14507 0.12718 0.06705 174 2PY -0.23588 0.02254 0.03663 0.10606 0.42883 175 2PZ -0.10967 0.02550 -0.20791 -0.09637 0.02968 176 3S -0.20041 0.01870 0.03398 0.07612 0.14370 177 3PX -0.03237 0.00563 0.10558 0.08700 0.04984 178 3PY -0.14415 0.01515 0.02278 0.07061 0.28868 179 3PZ -0.07338 0.01662 -0.13965 -0.05892 0.02124 180 4XX -0.00323 0.00103 -0.00438 -0.00842 -0.00006 181 4YY 0.01730 -0.00141 -0.00064 -0.00745 -0.02088 182 4ZZ 0.00541 -0.00012 0.00342 0.00722 0.00161 183 4XY 0.00004 -0.00031 -0.00641 -0.00245 -0.00736 184 4XZ 0.00072 0.00017 0.00223 0.00141 -0.00211 185 4YZ 0.00224 -0.00205 0.00780 0.00590 -0.00363 186 22 H 1S 0.11574 0.00455 0.01099 -0.03129 0.00175 187 2S 0.11047 0.01198 0.01578 -0.04241 0.01614 188 23 H 1S 0.11572 0.00454 -0.01111 -0.03130 -0.00177 189 2S 0.11047 0.01197 -0.01590 -0.04243 -0.01616 36 37 38 39 40 O O O O O Eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 1 1 C 1S 0.00229 0.00340 0.00545 -0.00925 0.00399 2 2S 0.00625 -0.01039 -0.01643 0.02030 -0.01529 3 2PX 0.13533 0.00201 -0.08374 -0.17588 0.09464 4 2PY 0.01226 0.20394 -0.01114 -0.02246 -0.02681 5 2PZ 0.10581 0.02133 -0.05977 0.20401 -0.14860 6 3S -0.09088 0.00228 0.02639 0.05388 0.03564 7 3PX 0.01270 0.00608 -0.01463 -0.11800 0.09086 8 3PY 0.03969 0.07734 -0.01971 0.00069 -0.06713 9 3PZ -0.00269 0.01964 0.00238 0.13859 -0.09859 10 4XX 0.00060 0.00428 -0.00064 -0.00606 0.00990 11 4YY 0.00172 -0.00804 0.00076 0.00364 -0.00386 12 4ZZ -0.00569 0.00685 0.00377 0.00086 -0.00539 13 4XY 0.01178 -0.00300 -0.00631 0.00741 0.00495 14 4XZ -0.00538 0.00631 0.00155 -0.00129 0.00056 15 4YZ 0.00941 -0.00279 -0.00463 -0.00371 -0.01171 16 2 C 1S -0.00229 0.00341 -0.00544 -0.00924 -0.00398 17 2S -0.00624 -0.01042 0.01641 0.02029 0.01524 18 2PX -0.13526 0.00174 0.08381 -0.17595 -0.09527 19 2PY 0.01237 -0.20393 -0.01147 0.02247 -0.02685 20 2PZ -0.10586 0.02116 0.05973 0.20399 0.14905 21 3S 0.09089 0.00232 -0.02639 0.05380 -0.03576 22 3PX -0.01265 0.00600 0.01468 -0.11805 -0.09137 23 3PY 0.03971 -0.07731 -0.01983 -0.00071 -0.06711 24 3PZ 0.00267 0.01962 -0.00240 0.13857 0.09893 25 4XX -0.00059 0.00427 0.00064 -0.00607 -0.00989 26 4YY -0.00172 -0.00804 -0.00077 0.00364 0.00385 27 4ZZ 0.00569 0.00686 -0.00376 0.00086 0.00537 28 4XY 0.01178 0.00302 -0.00631 -0.00740 0.00494 29 4XZ 0.00538 0.00631 -0.00154 -0.00129 -0.00056 30 4YZ 0.00940 0.00279 -0.00462 0.00371 -0.01169 31 3 C 1S -0.00833 0.00034 -0.00844 0.01279 0.01123 32 2S 0.02604 0.00605 0.01485 -0.02271 -0.01859 33 2PX 0.12302 -0.05685 -0.03229 -0.11195 -0.25344 34 2PY 0.05962 0.18069 0.00595 -0.07576 -0.08213 35 2PZ 0.22793 0.05076 -0.11092 0.03193 0.15057 36 3S -0.02014 -0.02509 0.06612 -0.07269 -0.06265 37 3PX 0.06024 -0.02249 -0.01283 -0.06071 -0.18264 38 3PY -0.01187 0.04870 0.03157 -0.06347 -0.04200 39 3PZ 0.09644 0.02277 -0.04928 0.03407 0.13971 40 4XX -0.00161 0.00786 -0.00023 0.01067 0.00566 41 4YY -0.00318 -0.02045 0.00093 0.00402 0.00211 42 4ZZ 0.00414 0.00965 -0.00371 -0.01062 -0.00802 43 4XY 0.00506 0.00308 -0.00190 -0.00449 -0.00324 44 4XZ 0.00251 0.00402 0.00743 -0.00258 0.00411 45 4YZ 0.00711 -0.00309 -0.00327 0.00417 0.00200 46 4 C 1S -0.00940 0.00681 -0.00508 0.00413 0.00813 47 2S 0.02504 -0.02042 0.01020 -0.01325 -0.01305 48 2PX 0.01111 0.00726 0.22396 0.04081 0.07365 49 2PY -0.01687 -0.27350 -0.00177 0.08916 -0.01064 50 2PZ -0.25126 -0.02811 0.03402 0.02516 -0.03539 51 3S 0.05380 -0.00840 0.01032 -0.02303 -0.08440 52 3PX 0.00708 0.00486 0.12026 0.01009 0.03364 53 3PY -0.00365 -0.13029 -0.01166 0.06203 -0.00466 54 3PZ -0.11870 -0.02982 0.05347 -0.01203 -0.03157 55 4XX -0.00710 0.00783 0.00685 0.00235 0.00594 56 4YY 0.00011 -0.01247 -0.00105 0.00222 0.00396 57 4ZZ 0.00289 0.00724 -0.00524 -0.00661 -0.00855 58 4XY -0.00105 -0.00040 -0.01478 0.00026 -0.00296 59 4XZ 0.00686 0.00234 0.00886 0.00422 0.01224 60 4YZ 0.01500 -0.00374 -0.00241 0.00217 0.00342 61 5 C 1S 0.00940 0.00680 0.00509 0.00413 -0.00809 62 2S -0.02502 -0.02042 -0.01024 -0.01326 0.01296 63 2PX -0.01112 0.00768 -0.22397 0.04075 -0.07358 64 2PY -0.01704 0.27350 -0.00127 -0.08918 -0.01059 65 2PZ 0.25126 -0.02788 -0.03407 0.02519 0.03554 66 3S -0.05379 -0.00839 -0.01032 -0.02299 0.08425 67 3PX -0.00708 0.00507 -0.12024 0.01005 -0.03360 68 3PY -0.00372 0.13031 -0.01140 -0.06206 -0.00464 69 3PZ 0.11872 -0.02965 -0.05354 -0.01208 0.03170 70 4XX 0.00711 0.00784 -0.00683 0.00234 -0.00592 71 4YY -0.00012 -0.01247 0.00103 0.00222 -0.00397 72 4ZZ -0.00290 0.00724 0.00524 -0.00661 0.00855 73 4XY -0.00105 0.00043 -0.01477 -0.00026 -0.00296 74 4XZ -0.00685 0.00236 -0.00888 0.00422 -0.01225 75 4YZ 0.01500 0.00374 -0.00240 -0.00216 0.00342 76 6 C 1S 0.00833 0.00034 0.00846 0.01280 -0.01123 77 2S -0.02603 0.00606 -0.01486 -0.02271 0.01856 78 2PX -0.12296 -0.05696 0.03229 -0.11192 0.25356 79 2PY 0.05977 -0.18072 0.00562 0.07574 -0.08216 80 2PZ -0.22800 0.05039 0.11092 0.03187 -0.15066 81 3S 0.02015 -0.02503 -0.06621 -0.07281 0.06284 82 3PX -0.06022 -0.02252 0.01285 -0.06068 0.18264 83 3PY -0.01181 -0.04876 0.03146 0.06351 -0.04211 84 3PZ -0.09648 0.02261 0.04928 0.03404 -0.13984 85 4XX 0.00161 0.00786 0.00024 0.01068 -0.00562 86 4YY 0.00318 -0.02045 -0.00096 0.00402 -0.00212 87 4ZZ -0.00414 0.00964 0.00372 -0.01062 0.00800 88 4XY 0.00506 -0.00308 -0.00191 0.00448 -0.00324 89 4XZ -0.00250 0.00403 -0.00743 -0.00258 -0.00413 90 4YZ 0.00712 0.00308 -0.00327 -0.00417 0.00200 91 7 H 1S -0.03580 -0.15286 0.00833 0.03602 0.02011 92 2S -0.05537 -0.16916 0.00734 0.04510 0.05093 93 8 H 1S 0.11541 0.06720 -0.05883 -0.03020 -0.02964 94 2S 0.14338 0.07837 -0.07746 -0.03504 -0.04918 95 9 H 1S -0.11544 0.06706 0.05893 -0.03023 0.02965 96 2S -0.14341 0.07819 0.07758 -0.03507 0.04920 97 10 H 1S 0.03585 -0.15286 -0.00857 0.03599 -0.02016 98 2S 0.05542 -0.16916 -0.00761 0.04506 -0.05100 99 11 H 1S 0.11844 0.04235 0.08730 -0.03956 0.08511 100 2S 0.12350 0.04990 0.10062 -0.03000 0.09857 101 12 H 1S 0.03632 0.06331 -0.15121 0.01265 -0.06460 102 2S 0.05768 0.06765 -0.11569 0.04604 -0.12295 103 13 H 1S -0.11850 0.04247 -0.08715 -0.03961 -0.08506 104 2S -0.12357 0.05004 -0.10044 -0.03008 -0.09844 105 14 H 1S -0.03628 0.06301 0.15130 0.01268 0.06466 106 2S -0.05765 0.06739 0.11577 0.04605 0.12297 107 15 C 1S 0.00018 -0.00381 0.00901 -0.01513 -0.00020 108 2S -0.00742 0.00511 -0.01952 0.03735 0.00378 109 2PX 0.01926 -0.04862 0.07249 -0.03251 0.09242 110 2PY 0.00131 -0.07876 0.02416 -0.00965 -0.01870 111 2PZ -0.03747 0.02115 -0.02579 -0.02111 -0.12431 112 3S 0.05052 0.01182 -0.02259 0.04463 -0.00444 113 3PX 0.04631 -0.03465 0.05561 -0.01774 0.08171 114 3PY 0.03059 -0.02218 0.02034 -0.01428 0.01608 115 3PZ 0.01066 0.02151 -0.02804 0.00265 -0.08313 116 4XX 0.00265 -0.00299 0.01220 -0.01632 -0.01169 117 4YY 0.00038 -0.00272 -0.00194 0.00361 0.00294 118 4ZZ -0.00236 0.00594 -0.00809 0.00976 0.00492 119 4XY -0.00180 -0.00106 -0.00437 0.00209 -0.00588 120 4XZ -0.00246 0.00246 -0.00150 0.00445 0.00734 121 4YZ 0.00297 0.00333 0.00199 0.00135 0.00943 122 16 O 1S 0.00133 0.00628 0.00297 0.00265 0.00171 123 2S 0.00106 -0.01286 -0.00591 -0.00660 -0.00135 124 2PX 0.10745 -0.06767 0.15776 -0.12460 -0.09370 125 2PY -0.00265 0.03671 0.05803 -0.00372 0.00851 126 2PZ -0.11470 0.07062 -0.25868 0.20784 0.10074 127 3S -0.03136 -0.02670 -0.01301 -0.01128 -0.01674 128 3PX 0.08335 -0.04814 0.11578 -0.09184 -0.07820 129 3PY -0.00905 0.02580 0.03867 -0.00051 0.00214 130 3PZ -0.07673 0.04875 -0.18072 0.15332 0.08666 131 4XX -0.00119 0.00388 -0.00493 0.00583 -0.00209 132 4YY 0.00102 0.00176 0.00247 0.00026 0.00094 133 4ZZ 0.00290 -0.00237 0.00285 -0.00482 0.00440 134 4XY 0.00481 -0.00120 0.00528 -0.00379 -0.00314 135 4XZ 0.00009 -0.00098 0.00004 -0.00145 0.00100 136 4YZ -0.00406 0.00347 -0.01054 0.00725 0.00376 137 17 C 1S 0.00000 -0.00504 0.00000 -0.00052 -0.00001 138 2S -0.00001 0.01454 0.00001 0.00252 0.00003 139 2PX -0.00002 0.02467 0.00001 0.06747 -0.00013 140 2PY -0.00528 0.00001 0.00575 0.00003 -0.00393 141 2PZ 0.00006 -0.08753 -0.00008 -0.11829 0.00005 142 3S -0.00001 0.01468 0.00001 0.00364 0.00004 143 3PX 0.00000 0.00079 -0.00001 -0.00063 -0.00002 144 3PY -0.00332 0.00000 0.00682 0.00000 -0.00560 145 3PZ 0.00001 -0.01908 -0.00002 -0.00093 -0.00010 146 4XX -0.00001 0.00934 0.00001 0.01750 -0.00003 147 4YY 0.00000 -0.00038 0.00000 0.00287 0.00000 148 4ZZ 0.00001 -0.00943 0.00000 -0.02088 0.00003 149 4XY -0.00589 0.00001 -0.00906 0.00000 0.00710 150 4XZ 0.00000 -0.00150 0.00000 -0.00508 0.00001 151 4YZ 0.00778 0.00000 0.01525 0.00001 -0.00790 152 18 C 1S -0.00018 -0.00380 -0.00902 -0.01513 0.00014 153 2S 0.00741 0.00510 0.01952 0.03734 -0.00367 154 2PX -0.01920 -0.04854 -0.07258 -0.03250 -0.09308 155 2PY 0.00123 0.07872 0.02431 0.00967 -0.01849 156 2PZ 0.03745 0.02114 0.02584 -0.02111 0.12480 157 3S -0.05052 0.01184 0.02263 0.04469 0.00486 158 3PX -0.04628 -0.03461 -0.05569 -0.01776 -0.08206 159 3PY 0.03058 0.02213 0.02038 0.01425 0.01630 160 3PZ -0.01068 0.02149 0.02809 0.00269 0.08349 161 4XX -0.00264 -0.00297 -0.01220 -0.01632 0.01173 162 4YY -0.00039 -0.00272 0.00193 0.00362 -0.00295 163 4ZZ 0.00235 0.00593 0.00810 0.00976 -0.00494 164 4XY -0.00180 0.00107 -0.00437 -0.00209 -0.00585 165 4XZ 0.00246 0.00246 0.00150 0.00445 -0.00736 166 4YZ 0.00297 -0.00334 0.00199 -0.00135 0.00940 167 19 H 1S 0.00004 -0.06041 -0.00005 -0.11232 0.00014 168 2S 0.00006 -0.07534 -0.00006 -0.15583 0.00026 169 20 H 1S -0.00003 0.05029 0.00004 0.09555 -0.00016 170 2S -0.00003 0.05294 0.00004 0.12332 -0.00025 171 21 O 1S -0.00133 0.00629 -0.00296 0.00265 -0.00168 172 2S -0.00105 -0.01286 0.00589 -0.00660 0.00133 173 2PX -0.10737 -0.06749 -0.15783 -0.12470 0.09436 174 2PY -0.00267 -0.03678 0.05786 0.00366 0.00848 175 2PZ 0.11457 0.07032 0.25880 0.20800 -0.10148 176 3S 0.03138 -0.02671 0.01295 -0.01129 0.01649 177 3PX -0.08329 -0.04802 -0.11583 -0.09191 0.07875 178 3PY -0.00906 -0.02584 0.03855 0.00047 0.00215 179 3PZ 0.07664 0.04854 0.18080 0.15344 -0.08724 180 4XX 0.00118 0.00387 0.00494 0.00583 0.00210 181 4YY -0.00102 0.00176 -0.00246 0.00026 -0.00093 182 4ZZ -0.00290 -0.00237 -0.00286 -0.00482 -0.00439 183 4XY 0.00481 0.00119 0.00528 0.00379 -0.00316 184 4XZ -0.00009 -0.00098 -0.00004 -0.00145 -0.00100 185 4YZ -0.00405 -0.00346 -0.01054 -0.00726 0.00378 186 22 H 1S -0.00993 0.03761 0.02572 0.04695 -0.07631 187 2S -0.02421 0.03565 0.02104 0.03849 -0.09252 188 23 H 1S 0.00987 0.03764 -0.02566 0.04693 0.07625 189 2S 0.02414 0.03566 -0.02098 0.03844 0.09231 41 42 43 44 45 O V V V V Eigenvalues -- -0.18388 0.00073 0.01775 0.08053 0.10705 1 1 C 1S -0.00455 0.00373 -0.00322 0.02124 -0.01236 2 2S 0.01471 0.00403 0.00978 -0.04977 0.00873 3 2PX 0.18175 -0.08240 -0.23044 0.03824 -0.07393 4 2PY -0.01882 0.02891 0.00039 -0.03245 0.04725 5 2PZ -0.13915 0.09034 0.19041 0.01488 -0.06615 6 3S 0.04389 -0.06155 -0.03918 -0.22468 0.31283 7 3PX 0.15181 -0.13857 -0.35137 0.08757 -0.14556 8 3PY -0.00049 0.01264 0.04976 -0.05462 0.07714 9 3PZ -0.10978 0.13801 0.21691 0.06480 -0.12264 10 4XX -0.00378 0.01460 0.00095 -0.00093 0.00349 11 4YY 0.00220 -0.00276 -0.00166 -0.00395 -0.00226 12 4ZZ 0.00317 -0.00823 -0.00073 0.00495 -0.00277 13 4XY -0.00565 0.00623 -0.01262 -0.00461 0.00561 14 4XZ 0.00079 0.00681 -0.00089 0.00211 -0.00101 15 4YZ 0.00696 -0.01319 0.01087 -0.00539 0.00610 16 2 C 1S -0.00456 0.00374 0.00320 0.02125 -0.01238 17 2S 0.01476 0.00402 -0.00979 -0.04979 0.00880 18 2PX 0.18138 -0.08163 0.23074 0.03831 -0.07400 19 2PY 0.01871 -0.02890 0.00046 0.03245 -0.04720 20 2PZ -0.13862 0.08970 -0.19073 0.01481 -0.06607 21 3S 0.04367 -0.06135 0.03952 -0.22487 0.31292 22 3PX 0.15141 -0.13743 0.35191 0.08767 -0.14581 23 3PY 0.00022 -0.01245 0.04973 0.05457 -0.07714 24 3PZ -0.10944 0.13732 -0.21743 0.06465 -0.12251 25 4XX -0.00381 0.01460 -0.00102 -0.00093 0.00349 26 4YY 0.00221 -0.00276 0.00168 -0.00395 -0.00226 27 4ZZ 0.00318 -0.00823 0.00076 0.00495 -0.00278 28 4XY 0.00568 -0.00628 -0.01260 0.00460 -0.00561 29 4XZ 0.00079 0.00682 0.00086 0.00211 -0.00100 30 4YZ -0.00700 0.01322 0.01082 0.00539 -0.00609 31 3 C 1S -0.00395 -0.03019 -0.00619 0.02367 -0.04328 32 2S 0.01942 0.04873 0.03734 -0.04803 0.06350 33 2PX -0.05503 0.28159 -0.00330 -0.00677 0.05152 34 2PY -0.01090 0.10508 0.01516 0.07192 -0.07499 35 2PZ 0.03178 -0.18268 -0.00787 0.00459 -0.01312 36 3S -0.04646 0.24661 -0.11709 -0.26033 0.60237 37 3PX -0.01785 0.38320 0.00857 -0.01948 0.16871 38 3PY -0.04394 0.13117 -0.03261 0.17684 -0.22739 39 3PZ 0.05087 -0.22331 -0.04272 0.05109 0.05705 40 4XX -0.01183 -0.00136 -0.02179 -0.00082 -0.00393 41 4YY 0.00224 -0.00135 0.00320 0.00837 -0.00759 42 4ZZ 0.00618 -0.00795 0.01501 -0.00273 0.00146 43 4XY -0.00185 -0.00563 -0.00052 -0.00218 -0.00102 44 4XZ 0.00693 0.00498 0.01097 -0.00660 -0.00195 45 4YZ 0.00023 0.00439 0.00075 0.00394 0.00100 46 4 C 1S -0.01201 0.01461 -0.01796 0.05155 0.00799 47 2S 0.02633 -0.02473 0.03465 -0.07538 -0.00397 48 2PX -0.01751 0.01038 -0.02754 -0.10274 -0.10076 49 2PY 0.00886 -0.01831 -0.03099 0.05146 0.02439 50 2PZ -0.04956 0.01894 -0.06193 -0.08205 0.01938 51 3S 0.04343 -0.14710 0.17763 -0.70397 -0.22557 52 3PX -0.01536 0.01401 -0.05656 -0.19532 -0.21476 53 3PY 0.00387 0.01405 -0.05449 0.18417 0.14221 54 3PZ -0.04327 0.02004 -0.06254 -0.15167 0.10140 55 4XX -0.00153 -0.00611 -0.00268 0.01093 -0.00018 56 4YY 0.00248 -0.00555 0.00062 -0.00341 -0.00089 57 4ZZ -0.00330 0.01484 0.00021 0.00201 -0.00130 58 4XY -0.00016 -0.00606 0.00140 -0.00359 -0.00205 59 4XZ 0.00312 -0.01387 0.00166 0.00073 0.00195 60 4YZ 0.00107 -0.00283 0.00268 -0.00710 0.00865 61 5 C 1S -0.01204 0.01466 0.01790 0.05155 0.00795 62 2S 0.02638 -0.02486 -0.03454 -0.07538 -0.00396 63 2PX -0.01772 0.01050 0.02744 -0.10271 -0.10068 64 2PY -0.00887 0.01818 -0.03109 -0.05146 -0.02427 65 2PZ -0.04949 0.01920 0.06189 -0.08210 0.01936 66 3S 0.04380 -0.14761 -0.17705 -0.70398 -0.22465 67 3PX -0.01545 0.01422 0.05640 -0.19531 -0.21461 68 3PY -0.00388 -0.01428 -0.05447 -0.18422 -0.14207 69 3PZ -0.04320 0.02039 0.06253 -0.15195 0.10109 70 4XX -0.00155 -0.00609 0.00270 0.01093 -0.00018 71 4YY 0.00247 -0.00556 -0.00059 -0.00341 -0.00088 72 4ZZ -0.00327 0.01483 -0.00027 0.00202 -0.00132 73 4XY 0.00015 0.00607 0.00138 0.00359 0.00205 74 4XZ 0.00308 -0.01387 -0.00160 0.00073 0.00196 75 4YZ -0.00106 0.00283 0.00266 0.00710 -0.00865 76 6 C 1S -0.00399 -0.03019 0.00630 0.02367 -0.04326 77 2S 0.01950 0.04861 -0.03750 -0.04800 0.06347 78 2PX -0.05420 0.28148 0.00224 -0.00669 0.05128 79 2PY 0.01064 -0.10500 0.01556 -0.07197 0.07519 80 2PZ 0.03128 -0.18261 0.00858 0.00452 -0.01292 81 3S -0.04627 0.24729 0.11614 -0.26049 0.60221 82 3PX -0.01716 0.38308 -0.01013 -0.01935 0.16823 83 3PY 0.04384 -0.13127 -0.03204 -0.17682 0.22791 84 3PZ 0.05040 -0.22312 0.04370 0.05096 0.05721 85 4XX -0.01185 -0.00129 0.02181 -0.00081 -0.00393 86 4YY 0.00224 -0.00137 -0.00320 0.00838 -0.00760 87 4ZZ 0.00621 -0.00800 -0.01497 -0.00275 0.00147 88 4XY 0.00184 0.00562 -0.00054 0.00219 0.00101 89 4XZ 0.00692 0.00494 -0.01100 -0.00660 -0.00196 90 4YZ -0.00022 -0.00439 0.00077 -0.00394 -0.00099 91 7 H 1S 0.01132 -0.00472 0.01067 0.03020 -0.02214 92 2S 0.00872 -0.03958 0.02186 0.42936 -0.59348 93 8 H 1S -0.00789 0.03012 0.00448 0.02666 -0.01574 94 2S -0.01340 0.08542 0.05719 0.33437 -0.44860 95 9 H 1S -0.00780 0.03010 -0.00460 0.02665 -0.01577 96 2S -0.01322 0.08522 -0.05761 0.33435 -0.44856 97 10 H 1S 0.01127 -0.00478 -0.01069 0.03021 -0.02219 98 2S 0.00855 -0.03974 -0.02189 0.42939 -0.59404 99 11 H 1S -0.01835 0.06300 0.01127 0.01102 -0.02095 100 2S -0.04689 0.21236 0.09984 0.30781 -0.21584 101 12 H 1S -0.00202 -0.02782 0.01091 0.04178 0.01070 102 2S 0.01951 -0.03950 0.02228 0.66068 0.31625 103 13 H 1S -0.01862 0.06299 -0.01155 0.01100 -0.02087 104 2S -0.04719 0.21213 -0.10088 0.30773 -0.21549 105 14 H 1S -0.00180 -0.02790 -0.01078 0.04179 0.01068 106 2S 0.01996 -0.03959 -0.02200 0.66053 0.31671 107 15 C 1S 0.01744 0.01224 0.05083 0.01344 -0.00942 108 2S -0.03011 -0.03407 -0.10474 -0.03749 -0.00239 109 2PX 0.20583 0.18599 0.19833 0.00456 -0.09202 110 2PY 0.06892 0.02713 0.07515 0.03201 -0.06622 111 2PZ -0.17381 -0.11123 -0.19139 0.03911 -0.14815 112 3S -0.12663 -0.02014 -0.28739 -0.15209 0.34072 113 3PX 0.12532 0.25914 0.26907 0.06626 -0.19315 114 3PY 0.07531 0.01072 0.26144 0.05898 -0.16216 115 3PZ -0.14075 -0.10487 -0.11091 0.10027 -0.33555 116 4XX -0.00649 0.00431 0.00568 0.00223 0.00590 117 4YY -0.00030 -0.00071 0.00299 0.00002 -0.00769 118 4ZZ 0.00907 0.00410 0.00518 0.00181 -0.00165 119 4XY 0.00978 0.01634 -0.00938 0.00053 -0.00540 120 4XZ 0.00420 -0.01558 0.00623 -0.00103 0.00491 121 4YZ -0.01166 -0.01160 0.00719 0.00335 -0.01753 122 16 O 1S -0.00654 0.01029 -0.02216 0.01235 -0.01312 123 2S 0.00524 -0.01798 0.04554 -0.03256 0.02430 124 2PX -0.18268 0.00048 -0.09999 0.01274 -0.08423 125 2PY -0.01589 -0.02183 0.03227 -0.01655 0.03222 126 2PZ 0.19939 0.09656 0.07142 -0.00391 -0.02198 127 3S 0.07241 -0.11090 0.17606 -0.10998 0.14567 128 3PX -0.15833 0.00781 -0.08848 0.03402 -0.10006 129 3PY -0.00398 -0.04213 0.03155 -0.07066 0.06696 130 3PZ 0.15789 0.11475 0.08164 0.02853 -0.00733 131 4XX -0.00467 -0.00064 -0.01655 -0.00367 -0.00394 132 4YY -0.00360 0.00042 -0.00023 -0.00128 -0.00239 133 4ZZ -0.00188 0.00697 0.00276 0.00115 -0.00092 134 4XY -0.00659 0.00140 -0.00224 0.00034 0.00354 135 4XZ 0.00028 -0.00164 -0.00178 -0.01061 -0.00417 136 4YZ 0.00264 -0.00116 0.00209 -0.00273 -0.00300 137 17 C 1S 0.00709 -0.00103 0.00000 0.05938 0.04107 138 2S -0.02010 -0.00542 0.00002 -0.10577 -0.05731 139 2PX 0.06794 -0.00191 0.00001 -0.08472 -0.06591 140 2PY -0.00001 0.00014 0.09628 0.00007 -0.00043 141 2PZ -0.02479 0.01848 -0.00003 -0.19355 -0.14971 142 3S -0.02807 0.04114 -0.00010 -0.81320 -0.68524 143 3PX 0.00482 0.00377 0.00001 -0.20928 -0.14964 144 3PY -0.00003 0.00026 0.17154 0.00017 -0.00100 145 3PZ 0.05082 0.02700 -0.00002 -0.46185 -0.39348 146 4XX 0.01733 -0.00086 0.00000 0.01000 0.00288 147 4YY -0.00141 0.00405 -0.00001 0.00025 -0.00462 148 4ZZ -0.01574 -0.00309 0.00000 0.00731 0.00789 149 4XY 0.00001 0.00003 0.01259 0.00000 -0.00002 150 4XZ -0.00341 -0.00046 0.00000 -0.00993 -0.00572 151 4YZ -0.00001 -0.00001 -0.00399 0.00000 -0.00003 152 18 C 1S 0.01747 0.01206 -0.05090 0.01345 -0.00942 153 2S -0.03018 -0.03369 0.10491 -0.03750 -0.00246 154 2PX 0.20553 0.18510 -0.19904 0.00461 -0.09255 155 2PY -0.06893 -0.02681 0.07523 -0.03203 0.06616 156 2PZ -0.17338 -0.11036 0.19173 0.03908 -0.14815 157 3S -0.12672 -0.01924 0.28764 -0.15222 0.34111 158 3PX 0.12503 0.25808 -0.27008 0.06628 -0.19386 159 3PY -0.07523 -0.00988 0.26148 -0.05897 0.16166 160 3PZ -0.14044 -0.10438 0.11125 0.10026 -0.33562 161 4XX -0.00644 0.00430 -0.00570 0.00223 0.00590 162 4YY -0.00031 -0.00073 -0.00299 0.00003 -0.00773 163 4ZZ 0.00906 0.00409 -0.00519 0.00181 -0.00163 164 4XY -0.00980 -0.01638 -0.00931 -0.00052 0.00537 165 4XZ 0.00417 -0.01562 -0.00618 -0.00103 0.00493 166 4YZ 0.01169 0.01164 0.00716 -0.00336 0.01752 167 19 H 1S -0.07142 -0.01648 0.00003 0.04042 0.04854 168 2S -0.13468 -0.08383 0.00017 0.85686 0.76466 169 20 H 1S 0.08510 -0.00078 0.00001 0.04155 0.03565 170 2S 0.14177 0.00783 -0.00001 0.45511 0.34841 171 21 O 1S -0.00655 0.01036 0.02212 0.01236 -0.01329 172 2S 0.00526 -0.01813 -0.04546 -0.03258 0.02456 173 2PX -0.18240 0.00093 0.09993 0.01273 -0.08401 174 2PY 0.01583 0.02189 0.03220 0.01655 -0.03245 175 2PZ 0.19907 0.09621 -0.07173 -0.00389 -0.02189 176 3S 0.07250 -0.11141 -0.17556 -0.11004 0.14763 177 3PX -0.15809 0.00821 0.08839 0.03399 -0.09977 178 3PY 0.00392 0.04217 0.03139 0.07066 -0.06750 179 3PZ 0.15761 0.11437 -0.08203 0.02857 -0.00717 180 4XX -0.00466 -0.00058 0.01655 -0.00367 -0.00401 181 4YY -0.00361 0.00041 0.00023 -0.00128 -0.00242 182 4ZZ -0.00190 0.00695 -0.00279 0.00115 -0.00100 183 4XY 0.00658 -0.00141 -0.00223 -0.00033 -0.00354 184 4XZ 0.00027 -0.00164 0.00179 -0.01061 -0.00419 185 4YZ -0.00263 0.00117 0.00209 0.00273 0.00300 186 22 H 1S 0.00353 -0.02738 -0.04783 0.00988 -0.05364 187 2S 0.04073 -0.06604 -0.36556 0.28070 -0.72949 188 23 H 1S 0.00376 -0.02719 0.04788 0.00988 -0.05374 189 2S 0.04103 -0.06473 0.36566 0.28068 -0.72974 46 47 48 49 50 V V V V V Eigenvalues -- 0.11392 0.12099 0.12597 0.13278 0.14451 1 1 C 1S -0.00419 -0.03497 -0.01107 0.02236 -0.02786 2 2S 0.01525 0.05008 0.03043 -0.05152 0.05181 3 2PX 0.06980 -0.04739 -0.13778 0.04253 -0.09707 4 2PY 0.00088 0.04865 -0.03650 -0.02943 0.05047 5 2PZ -0.05118 -0.10357 0.18545 0.05452 -0.00119 6 3S 0.01804 0.55620 -0.06388 -0.27940 0.57278 7 3PX 0.08340 -0.11747 -0.23788 0.10974 -0.33559 8 3PY 0.01747 0.19429 0.01556 -0.09722 -0.06633 9 3PZ -0.07538 -0.20628 0.30905 0.12377 -0.08984 10 4XX -0.00094 -0.00627 0.00912 0.00577 0.00388 11 4YY -0.00025 0.00441 -0.01000 -0.00437 0.00481 12 4ZZ 0.00143 -0.00543 -0.00437 -0.00073 -0.00644 13 4XY 0.00318 0.00631 -0.00755 -0.00922 -0.00276 14 4XZ 0.00273 -0.00424 0.00423 0.00013 0.00280 15 4YZ -0.00275 0.01039 0.00396 -0.00226 0.00037 16 2 C 1S 0.00413 -0.03491 0.01118 0.02235 0.02785 17 2S -0.01517 0.04992 -0.03054 -0.05153 -0.05178 18 2PX -0.07002 -0.04670 0.13792 0.04261 0.09721 19 2PY 0.00072 -0.04874 -0.03636 0.02930 0.05041 20 2PZ 0.05095 -0.10447 -0.18516 0.05430 0.00096 21 3S -0.01686 0.55645 0.06189 -0.27867 -0.57250 22 3PX -0.08385 -0.11620 0.23815 0.10980 0.33562 23 3PY 0.01714 -0.19404 0.01631 0.09745 -0.06657 24 3PZ 0.07494 -0.20769 -0.30835 0.12342 0.08961 25 4XX 0.00094 -0.00632 -0.00909 0.00577 -0.00389 26 4YY 0.00025 0.00446 0.00999 -0.00435 -0.00481 27 4ZZ -0.00145 -0.00541 0.00439 -0.00074 0.00645 28 4XY 0.00316 -0.00634 -0.00753 0.00921 -0.00275 29 4XZ -0.00273 -0.00426 -0.00420 0.00014 -0.00279 30 4YZ -0.00277 -0.01037 0.00399 0.00226 0.00035 31 3 C 1S 0.00050 -0.00015 0.00221 0.01031 0.04921 32 2S -0.00350 -0.00871 -0.01174 -0.02378 -0.06802 33 2PX 0.00550 -0.04285 -0.19744 0.00002 -0.14974 34 2PY -0.03372 -0.07565 -0.16583 0.03902 0.13499 35 2PZ 0.00354 -0.01621 0.10573 0.02383 0.08602 36 3S 0.02278 0.05972 0.11443 -0.11969 -0.86223 37 3PX -0.05987 -0.08415 -0.29369 -0.09071 -0.31392 38 3PY -0.11777 -0.17333 -0.42569 0.08022 0.43389 39 3PZ -0.04762 0.06981 0.13823 0.16420 0.05175 40 4XX 0.00290 0.00492 -0.00621 -0.00139 0.00493 41 4YY -0.00087 -0.00816 -0.00499 0.01023 -0.00019 42 4ZZ -0.00150 0.00116 0.01368 -0.00739 0.00825 43 4XY 0.00220 0.01161 0.01125 0.00402 0.00341 44 4XZ -0.00320 0.00461 -0.00436 -0.00033 -0.00912 45 4YZ 0.00008 0.00086 -0.00995 -0.00514 0.00141 46 4 C 1S -0.01774 0.02315 -0.00002 0.03084 -0.00105 47 2S 0.00100 -0.02359 -0.01629 -0.03838 0.02003 48 2PX 0.04834 0.12678 -0.01422 0.13205 -0.03697 49 2PY -0.01301 0.03595 -0.09489 0.05348 0.02967 50 2PZ 0.02588 -0.14567 0.00841 -0.06915 -0.04454 51 3S 0.38107 -0.46537 0.11837 -0.52029 -0.10586 52 3PX 0.16370 0.35147 -0.06223 0.34932 -0.13667 53 3PY 0.01271 0.17219 -0.16602 0.14182 -0.13909 54 3PZ 0.01029 -0.36994 -0.01552 -0.17233 -0.08263 55 4XX -0.00190 0.00576 0.00077 0.00082 0.00720 56 4YY -0.00218 0.00074 0.00944 0.00114 -0.00367 57 4ZZ -0.00266 -0.00182 -0.01317 0.00379 -0.00037 58 4XY -0.00156 0.01243 0.00477 0.00259 0.00206 59 4XZ 0.00160 -0.01250 0.00909 0.00073 0.00762 60 4YZ -0.00066 -0.00385 0.00216 -0.00433 0.00041 61 5 C 1S 0.01776 0.02315 -0.00010 0.03086 0.00120 62 2S -0.00101 -0.02352 0.01640 -0.03832 -0.02018 63 2PX -0.04851 0.12696 0.01343 0.13199 0.03696 64 2PY -0.01305 -0.03628 -0.09469 -0.05361 0.02937 65 2PZ -0.02591 -0.14564 -0.00758 -0.06923 0.04429 66 3S -0.38170 -0.46591 -0.11600 -0.52124 0.10301 67 3PX -0.16408 0.35221 0.06006 0.34920 0.13645 68 3PY 0.01232 -0.17266 -0.16528 -0.14169 -0.13994 69 3PZ -0.01023 -0.36962 0.01763 -0.17214 0.08212 70 4XX 0.00190 0.00576 -0.00079 0.00083 -0.00717 71 4YY 0.00218 0.00070 -0.00945 0.00113 0.00367 72 4ZZ 0.00266 -0.00176 0.01318 0.00380 0.00037 73 4XY -0.00156 -0.01240 0.00483 -0.00259 0.00208 74 4XZ -0.00161 -0.01255 -0.00904 0.00073 -0.00760 75 4YZ -0.00068 0.00387 0.00211 0.00434 0.00041 76 6 C 1S -0.00062 -0.00016 -0.00233 0.01038 -0.04923 77 2S 0.00366 -0.00868 0.01197 -0.02390 0.06801 78 2PX -0.00538 -0.04190 0.19774 0.00009 0.14970 79 2PY -0.03350 0.07502 -0.16604 -0.03942 0.13495 80 2PZ -0.00361 -0.01671 -0.10575 0.02380 -0.08594 81 3S -0.02116 0.05956 -0.11309 -0.12083 0.86261 82 3PX 0.06031 -0.08281 0.29448 -0.09063 0.31400 83 3PY -0.11714 0.17153 -0.42609 -0.08164 0.43373 84 3PZ 0.04767 0.06919 -0.13888 0.16419 -0.05102 85 4XX -0.00291 0.00495 0.00618 -0.00138 -0.00492 86 4YY 0.00084 -0.00813 0.00501 0.01023 0.00019 87 4ZZ 0.00150 0.00109 -0.01369 -0.00738 -0.00826 88 4XY 0.00220 -0.01156 0.01131 -0.00400 0.00340 89 4XZ 0.00320 0.00463 0.00435 -0.00033 0.00911 90 4YZ 0.00008 -0.00091 -0.00994 0.00513 0.00142 91 7 H 1S -0.00394 -0.02856 -0.04206 0.03297 0.00058 92 2S -0.14171 -0.26489 -0.54404 0.27329 0.92231 93 8 H 1S -0.01262 -0.05185 -0.00111 0.02788 -0.00128 94 2S 0.00238 -0.72352 -0.13428 0.44967 0.50724 95 9 H 1S 0.01255 -0.05187 0.00133 0.02786 0.00135 96 2S -0.00404 -0.72318 0.13664 0.45018 -0.50755 97 10 H 1S 0.00386 -0.02838 0.04211 0.03303 -0.00059 98 2S 0.14000 -0.26281 0.54381 0.27538 -0.92215 99 11 H 1S 0.00816 0.06629 0.05429 0.02682 0.03307 100 2S 0.03646 0.92740 0.26846 0.74663 0.09265 101 12 H 1S 0.00047 -0.03320 -0.02152 -0.01122 -0.03042 102 2S 0.27604 -0.16495 0.00180 -0.10857 -0.20780 103 13 H 1S -0.00816 0.06603 -0.05463 0.02679 -0.03311 104 2S -0.03663 0.92611 -0.27374 0.74638 -0.09101 105 14 H 1S -0.00048 -0.03309 0.02168 -0.01123 0.03056 106 2S -0.27542 -0.16464 -0.00068 -0.10910 0.20975 107 15 C 1S 0.01370 -0.00086 -0.05644 0.00403 0.02127 108 2S -0.04373 -0.02111 0.10861 -0.02725 -0.02785 109 2PX -0.19182 0.03679 -0.17148 -0.12120 -0.14885 110 2PY 0.07821 -0.00658 -0.05246 -0.04442 -0.00469 111 2PZ -0.02164 0.04378 0.08142 -0.19493 0.20572 112 3S -0.00082 0.04041 0.62227 0.18293 -0.42845 113 3PX -0.29899 0.07474 -0.44359 -0.33656 -0.15843 114 3PY 0.23068 -0.00292 -0.04912 -0.09224 0.07036 115 3PZ 0.00361 0.09930 -0.11544 -0.39099 0.56188 116 4XX 0.00135 -0.00569 -0.00782 0.00483 0.00315 117 4YY -0.00824 -0.00157 -0.00628 -0.01013 0.00609 118 4ZZ 0.00396 0.00546 -0.00577 0.00226 -0.00464 119 4XY 0.01102 0.00252 0.00545 -0.01728 0.00494 120 4XZ 0.00592 -0.00512 0.00373 0.00605 0.00873 121 4YZ 0.00255 0.01026 -0.00001 -0.01977 -0.00822 122 16 O 1S -0.07604 0.01473 0.00055 -0.02381 0.00098 123 2S 0.10872 -0.02773 -0.00821 0.05228 0.00492 124 2PX 0.10756 0.05896 0.02810 -0.13341 0.01894 125 2PY 0.11967 -0.04743 -0.03574 0.02685 0.02967 126 2PZ 0.06632 0.00081 -0.03163 -0.09900 -0.07986 127 3S 0.88476 -0.17524 0.05548 0.24703 -0.04707 128 3PX 0.16146 0.09875 -0.00175 -0.22422 0.04674 129 3PY 0.25983 -0.08096 -0.00750 0.06583 -0.00363 130 3PZ 0.10444 0.00200 -0.06810 -0.15239 -0.11346 131 4XX -0.03187 0.00402 0.00900 -0.00293 0.00468 132 4YY -0.01265 -0.00054 -0.00474 -0.00126 0.00419 133 4ZZ -0.03539 0.00484 -0.00464 -0.00104 -0.00611 134 4XY 0.00066 -0.00354 -0.00319 0.00324 0.00329 135 4XZ -0.01107 -0.00573 0.00502 0.00130 -0.00227 136 4YZ 0.00188 0.00289 -0.00219 0.00102 0.00013 137 17 C 1S 0.00007 0.01470 -0.00001 -0.04309 -0.00017 138 2S -0.00012 -0.04616 0.00006 0.07878 0.00027 139 2PX -0.00003 -0.09815 0.00023 0.02244 0.00067 140 2PY 0.43296 -0.00017 -0.01792 0.00010 -0.01986 141 2PZ -0.00003 0.02295 -0.00015 0.01502 -0.00038 142 3S -0.00103 -0.19978 0.00015 0.57853 0.00263 143 3PX -0.00010 -0.34878 0.00085 0.00166 0.00173 144 3PY 1.04278 -0.00050 -0.09226 0.00021 -0.03442 145 3PZ -0.00013 0.07425 -0.00045 0.02631 -0.00093 146 4XX 0.00000 0.00427 -0.00002 0.00280 -0.00003 147 4YY -0.00001 -0.00066 0.00001 -0.01276 0.00000 148 4ZZ 0.00002 -0.00127 0.00000 0.00092 -0.00001 149 4XY 0.02224 -0.00002 -0.00774 0.00000 -0.00158 150 4XZ 0.00000 -0.00677 0.00001 -0.00160 0.00000 151 4YZ 0.02400 -0.00001 0.00035 0.00000 0.00671 152 18 C 1S -0.01372 -0.00061 0.05641 0.00414 -0.02142 153 2S 0.04374 -0.02160 -0.10844 -0.02745 0.02816 154 2PX 0.19179 0.03745 0.17157 -0.12106 0.14915 155 2PY 0.07832 0.00628 -0.05237 0.04447 -0.00426 156 2PZ 0.02145 0.04340 -0.08150 -0.19477 -0.20591 157 3S 0.00150 0.03790 -0.62185 0.18141 0.43084 158 3PX 0.29888 0.07652 0.44382 -0.33584 0.15876 159 3PY 0.23099 0.00241 -0.04887 0.09241 0.07172 160 3PZ -0.00404 0.09983 0.11518 -0.39017 -0.56234 161 4XX -0.00134 -0.00565 0.00784 0.00485 -0.00316 162 4YY 0.00823 -0.00154 0.00630 -0.01012 -0.00606 163 4ZZ -0.00396 0.00549 0.00574 0.00228 0.00462 164 4XY 0.01101 -0.00250 0.00542 0.01728 0.00492 165 4XZ -0.00591 -0.00513 -0.00373 0.00607 -0.00876 166 4YZ 0.00258 -0.01027 0.00002 0.01977 -0.00821 167 19 H 1S 0.00004 -0.00288 0.00000 0.00222 -0.00006 168 2S 0.00093 -0.06727 0.00060 -0.30547 0.00015 169 20 H 1S 0.00003 0.02212 -0.00008 0.01548 -0.00016 170 2S 0.00051 0.52622 -0.00126 -0.27038 -0.00391 171 21 O 1S 0.07602 0.01469 -0.00055 -0.02377 -0.00088 172 2S -0.10870 -0.02763 0.00823 0.05225 -0.00503 173 2PX -0.10759 0.05892 -0.02816 -0.13350 -0.01889 174 2PY 0.11962 0.04721 -0.03589 -0.02686 0.02977 175 2PZ -0.06622 0.00101 0.03185 -0.09914 0.08013 176 3S -0.88453 -0.17501 -0.05541 0.24644 0.04580 177 3PX -0.16145 0.09887 0.00167 -0.22427 -0.04683 178 3PY 0.25971 0.08079 -0.00776 -0.06563 -0.00349 179 3PZ -0.10420 0.00240 0.06848 -0.15253 0.11403 180 4XX 0.03186 0.00396 -0.00900 -0.00292 -0.00461 181 4YY 0.01264 -0.00052 0.00475 -0.00124 -0.00415 182 4ZZ 0.03538 0.00484 0.00464 -0.00103 0.00617 183 4XY 0.00065 0.00353 -0.00321 -0.00325 0.00325 184 4XZ 0.01106 -0.00576 -0.00500 0.00129 0.00229 185 4YZ 0.00187 -0.00290 -0.00217 -0.00102 0.00014 186 22 H 1S -0.04504 0.02741 0.02253 -0.06347 -0.00317 187 2S -0.19090 0.14433 0.55140 -0.66655 -0.67128 188 23 H 1S 0.04502 0.02727 -0.02259 -0.06350 0.00312 189 2S 0.18960 0.14183 -0.55247 -0.66815 0.66859 51 52 53 54 55 V V V V V Eigenvalues -- 0.14639 0.16447 0.16840 0.17584 0.19158 1 1 C 1S 0.01318 0.01409 0.03653 0.02842 -0.07924 2 2S -0.02527 0.02040 -0.03018 -0.05208 0.12143 3 2PX -0.00526 0.07941 0.05367 -0.04745 -0.08962 4 2PY -0.02640 -0.04519 -0.09658 0.03314 0.07072 5 2PZ 0.08183 -0.01757 0.01970 0.04726 -0.08719 6 3S -0.25777 -0.40050 -0.77901 -0.29388 1.03643 7 3PX 0.03727 0.08618 0.07043 0.04207 -0.46112 8 3PY -0.11481 -0.14700 -0.36394 -0.03410 0.31474 9 3PZ 0.11440 -0.00392 0.01932 0.21496 -0.62809 10 4XX 0.00489 -0.00327 -0.00032 -0.00373 -0.00720 11 4YY -0.00172 0.00482 0.00092 0.01232 -0.00928 12 4ZZ -0.00277 0.00724 0.00677 -0.00116 -0.00237 13 4XY 0.00010 -0.00638 -0.00262 -0.00015 -0.00362 14 4XZ -0.00207 0.00761 0.00404 -0.00165 -0.00496 15 4YZ -0.00436 0.00467 0.00797 0.00327 -0.00470 16 2 C 1S 0.01331 0.01409 0.03651 -0.02844 0.07931 17 2S -0.02550 0.02038 -0.03014 0.05212 -0.12164 18 2PX -0.00475 0.07938 0.05363 0.04741 0.08954 19 2PY 0.02659 0.04522 0.09660 0.03307 0.07082 20 2PZ 0.08176 -0.01748 0.01976 -0.04724 0.08752 21 3S -0.26023 -0.40039 -0.77848 0.29442 -1.03713 22 3PX 0.03890 0.08626 0.07035 -0.04210 0.46142 23 3PY 0.11451 0.14713 0.36404 -0.03431 0.31520 24 3PZ 0.11466 -0.00357 0.01949 -0.21503 0.62855 25 4XX 0.00487 -0.00326 -0.00031 0.00373 0.00721 26 4YY -0.00174 0.00482 0.00091 -0.01231 0.00927 27 4ZZ -0.00273 0.00724 0.00676 0.00116 0.00237 28 4XY -0.00011 0.00639 0.00262 -0.00015 -0.00365 29 4XZ -0.00208 0.00762 0.00405 0.00165 0.00494 30 4YZ 0.00437 -0.00468 -0.00798 0.00328 -0.00472 31 3 C 1S -0.00906 -0.01196 -0.07115 0.00914 -0.02479 32 2S 0.01548 0.01212 0.08393 -0.03183 0.07343 33 2PX 0.03622 -0.07384 -0.03324 0.02461 -0.01835 34 2PY -0.00019 -0.00437 -0.06359 0.09752 0.05153 35 2PZ 0.00117 0.04896 0.09628 0.03166 -0.03703 36 3S 0.10200 0.25079 1.26799 -0.06966 -0.01419 37 3PX 0.01091 -0.14592 -0.14612 0.00385 -0.07124 38 3PY -0.03292 0.07417 -0.21555 0.45372 -0.20472 39 3PZ -0.07977 0.11281 0.17265 0.34964 -0.13174 40 4XX -0.00374 0.00074 -0.00493 -0.00215 -0.00561 41 4YY 0.00227 0.00088 0.00140 0.00138 0.01032 42 4ZZ -0.00057 -0.00523 -0.01015 0.00079 -0.00933 43 4XY -0.00056 -0.00148 0.00179 -0.00318 0.00665 44 4XZ 0.00162 -0.00230 -0.00208 -0.00028 -0.00638 45 4YZ -0.00219 -0.00542 -0.00522 -0.01193 0.00572 46 4 C 1S -0.02366 0.00685 0.03516 0.10380 -0.01873 47 2S 0.01937 -0.01798 -0.03696 -0.07721 -0.00229 48 2PX 0.04197 -0.01215 0.08511 -0.00908 -0.00681 49 2PY -0.05089 0.00865 0.04364 0.00151 0.09566 50 2PZ 0.06235 0.07212 0.04921 -0.10738 0.03260 51 3S 0.46077 -0.03967 -0.57328 -2.09096 0.55322 52 3PX 0.15099 0.04879 0.28620 0.09444 0.03347 53 3PY -0.12911 0.01250 0.25550 -0.36690 0.40921 54 3PZ 0.12208 0.15538 0.21127 -0.22336 -0.04313 55 4XX -0.00580 0.00291 -0.00235 0.00366 0.00145 56 4YY -0.00267 -0.00105 -0.00233 0.01319 -0.00984 57 4ZZ 0.00178 -0.00071 0.01051 0.00364 0.00738 58 4XY 0.00459 0.00379 0.01026 -0.00074 0.00073 59 4XZ -0.00172 0.00106 0.00625 0.00031 0.00457 60 4YZ 0.00196 0.00401 0.01171 0.00113 -0.00242 61 5 C 1S -0.02366 0.00682 0.03513 -0.10382 0.01879 62 2S 0.01930 -0.01793 -0.03692 0.07723 0.00223 63 2PX 0.04215 -0.01220 0.08506 0.00903 0.00689 64 2PY 0.05095 -0.00855 -0.04357 0.00150 0.09571 65 2PZ 0.06257 0.07216 0.04926 0.10733 -0.03219 66 3S 0.46125 -0.03946 -0.57261 2.09115 -0.55451 67 3PX 0.15165 0.04866 0.28596 -0.09457 -0.03304 68 3PY 0.12837 -0.01219 -0.25534 -0.36686 0.40824 69 3PZ 0.12259 0.15567 0.21145 0.22311 0.04445 70 4XX -0.00583 0.00291 -0.00236 -0.00366 -0.00146 71 4YY -0.00266 -0.00104 -0.00232 -0.01319 0.00981 72 4ZZ 0.00179 -0.00072 0.01050 -0.00365 -0.00735 73 4XY -0.00457 -0.00380 -0.01026 -0.00073 0.00069 74 4XZ -0.00177 0.00107 0.00625 -0.00031 -0.00458 75 4YZ -0.00196 -0.00401 -0.01171 0.00114 -0.00247 76 6 C 1S -0.00928 -0.01194 -0.07112 -0.00910 0.02448 77 2S 0.01577 0.01205 0.08386 0.03176 -0.07303 78 2PX 0.03698 -0.07399 -0.03343 -0.02459 0.01850 79 2PY 0.00069 0.00447 0.06363 0.09750 0.05191 80 2PZ 0.00072 0.04903 0.09638 -0.03166 0.03728 81 3S 0.10576 0.25089 1.26764 0.06898 0.01920 82 3PX 0.01246 -0.14620 -0.14654 -0.00364 0.07232 83 3PY 0.03460 -0.07424 0.21563 0.45368 -0.20296 84 3PZ -0.08007 0.11288 0.17268 -0.34954 0.13246 85 4XX -0.00376 0.00074 -0.00493 0.00215 0.00559 86 4YY 0.00227 0.00087 0.00139 -0.00137 -0.01035 87 4ZZ -0.00062 -0.00522 -0.01014 -0.00080 0.00931 88 4XY 0.00058 0.00148 -0.00179 -0.00318 0.00665 89 4XZ 0.00166 -0.00230 -0.00208 0.00028 0.00638 90 4YZ 0.00219 0.00543 0.00522 -0.01193 0.00571 91 7 H 1S 0.00809 0.00028 -0.01593 0.00523 0.02684 92 2S -0.08193 0.00207 -0.72519 0.54492 -0.09147 93 8 H 1S 0.00117 0.03897 0.01839 0.00830 0.05135 94 2S 0.32707 0.33771 0.63122 -0.24866 1.40003 95 9 H 1S 0.00118 0.03895 0.01837 -0.00830 -0.05147 96 2S 0.32490 0.33740 0.63139 0.24821 -1.39870 97 10 H 1S 0.00812 0.00025 -0.01596 -0.00522 -0.02704 98 2S -0.08565 0.00196 -0.72514 -0.54447 0.08720 99 11 H 1S 0.01061 -0.00899 -0.00539 -0.01028 -0.00914 100 2S -0.18221 -0.13403 0.31762 -0.86106 -0.00896 101 12 H 1S -0.03257 -0.00686 -0.02833 -0.00875 -0.01775 102 2S -0.48581 -0.06424 -0.12871 -0.66725 -0.03388 103 13 H 1S 0.01043 -0.00895 -0.00536 0.01027 0.00918 104 2S -0.18280 -0.13346 0.31821 0.86104 0.00880 105 14 H 1S -0.03243 -0.00685 -0.02833 0.00877 0.01753 106 2S -0.48475 -0.06399 -0.12849 0.66724 0.03322 107 15 C 1S 0.03451 -0.05659 -0.01789 -0.03434 -0.05024 108 2S -0.07205 0.09103 0.04381 0.05072 0.07179 109 2PX -0.07578 0.05502 0.06629 -0.01824 0.03740 110 2PY 0.06207 -0.11920 -0.06974 0.02977 -0.00205 111 2PZ -0.03719 0.01798 0.06592 -0.10777 -0.14093 112 3S -0.45699 0.93087 0.09874 0.49439 0.83453 113 3PX -0.11123 0.18743 0.12470 -0.19048 -0.07271 114 3PY 0.22048 -0.47408 0.00519 -0.07803 0.04866 115 3PZ -0.05190 0.02227 0.12773 -0.40415 -0.39411 116 4XX 0.00514 -0.00988 -0.00519 -0.00030 -0.00431 117 4YY -0.00731 0.01045 -0.00223 -0.01475 -0.00935 118 4ZZ 0.00440 -0.00380 0.00294 0.00163 0.00094 119 4XY -0.00810 0.00085 0.01024 0.00255 -0.00070 120 4XZ 0.00848 -0.01377 -0.00497 -0.00272 -0.00670 121 4YZ -0.00354 0.00840 0.01301 0.00600 0.00732 122 16 O 1S -0.03334 0.06783 -0.01612 -0.01224 -0.00264 123 2S 0.04552 -0.08971 0.01459 -0.00154 0.00014 124 2PX -0.03713 0.07722 0.10225 0.05596 0.01761 125 2PY 0.05076 -0.17666 0.09878 0.03924 -0.02271 126 2PZ -0.07001 0.03764 0.11581 0.01244 0.05071 127 3S 0.39160 -0.89187 0.24934 0.24889 0.05926 128 3PX -0.02445 0.19219 0.17034 0.03793 0.00474 129 3PY 0.09084 -0.33470 0.22516 0.07498 0.00062 130 3PZ -0.14479 0.06697 0.18166 0.03597 0.06753 131 4XX -0.01738 0.02449 -0.00200 -0.01333 -0.00329 132 4YY -0.00955 0.01808 -0.00865 -0.00727 -0.00410 133 4ZZ -0.01399 0.02993 -0.00751 -0.00449 0.00522 134 4XY -0.00821 0.00686 -0.00541 -0.00261 -0.00393 135 4XZ -0.00482 -0.00459 0.00808 -0.00513 0.00248 136 4YZ 0.00387 0.00884 -0.00288 -0.00747 -0.00289 137 17 C 1S 0.07713 -0.06208 0.07427 0.00000 -0.00033 138 2S -0.11734 0.10693 -0.12219 0.00001 0.00056 139 2PX -0.28359 -0.30345 0.17968 0.00004 -0.00024 140 2PY -0.00004 0.00007 -0.00001 0.15174 0.06059 141 2PZ 0.18166 -0.00544 0.01886 0.00000 -0.00073 142 3S -1.16964 0.57843 -0.91395 0.00011 0.00413 143 3PX -0.73279 -0.83623 0.54155 0.00012 -0.00098 144 3PY -0.00009 0.00018 -0.00009 0.24406 0.06570 145 3PZ 0.45659 -0.03901 0.11085 -0.00007 -0.00235 146 4XX 0.01254 -0.00291 -0.00446 0.00000 0.00003 147 4YY -0.00232 -0.00383 0.01987 -0.00001 -0.00009 148 4ZZ 0.00640 -0.00059 -0.00850 0.00000 0.00005 149 4XY 0.00000 0.00001 0.00000 0.01054 0.00318 150 4XZ 0.00293 -0.02107 0.01075 0.00000 -0.00006 151 4YZ 0.00001 0.00000 0.00000 0.00410 -0.00304 152 18 C 1S 0.03446 -0.05660 -0.01788 0.03436 0.05060 153 2S -0.07197 0.09103 0.04381 -0.05076 -0.07241 154 2PX -0.07505 0.05499 0.06611 0.01813 -0.03773 155 2PY -0.06210 0.11926 0.06973 0.02970 -0.00310 156 2PZ -0.03813 0.01817 0.06618 0.10777 0.14123 157 3S -0.45565 0.93094 0.09862 -0.49465 -0.84014 158 3PX -0.11037 0.18762 0.12447 0.19022 0.07229 159 3PY -0.22008 0.47391 -0.00546 -0.07833 0.04603 160 3PZ -0.05427 0.02269 0.12835 0.40409 0.39448 161 4XX 0.00513 -0.00988 -0.00519 0.00031 0.00431 162 4YY -0.00733 0.01046 -0.00222 0.01474 0.00937 163 4ZZ 0.00443 -0.00382 0.00292 -0.00162 -0.00090 164 4XY 0.00812 -0.00083 -0.01024 0.00256 -0.00064 165 4XZ 0.00844 -0.01376 -0.00497 0.00273 0.00670 166 4YZ 0.00350 -0.00839 -0.01300 0.00601 0.00738 167 19 H 1S 0.02854 -0.01657 -0.02123 0.00002 0.00020 168 2S -0.11525 -0.51902 0.47336 0.00009 0.00067 169 20 H 1S 0.07505 0.01847 -0.03595 0.00000 0.00011 170 2S 1.71943 0.63589 -0.14407 -0.00021 -0.00206 171 21 O 1S -0.03333 0.06784 -0.01613 0.01222 0.00278 172 2S 0.04549 -0.08971 0.01461 0.00156 -0.00031 173 2PX -0.03724 0.07722 0.10228 -0.05603 -0.01868 174 2PY -0.05060 0.17668 -0.09884 0.03923 -0.02139 175 2PZ -0.06969 0.03768 0.11572 -0.01249 -0.05134 176 3S 0.39164 -0.89214 0.24939 -0.24870 -0.06130 177 3PX -0.02468 0.19220 0.17041 -0.03807 -0.00686 178 3PY -0.09076 0.33476 -0.22526 0.07497 0.00317 179 3PZ -0.14435 0.06706 0.18148 -0.03605 -0.06881 180 4XX -0.01740 0.02451 -0.00199 0.01333 0.00335 181 4YY -0.00956 0.01810 -0.00865 0.00727 0.00416 182 4ZZ -0.01396 0.02992 -0.00752 0.00448 -0.00518 183 4XY 0.00823 -0.00686 0.00540 -0.00261 -0.00396 184 4XZ -0.00481 -0.00459 0.00808 0.00512 -0.00255 185 4YZ -0.00387 -0.00885 0.00287 -0.00747 -0.00291 186 22 H 1S 0.00217 -0.01550 0.04974 0.01667 0.02498 187 2S 0.30595 -0.73100 0.11148 0.61219 0.74123 188 23 H 1S 0.00219 -0.01552 0.04972 -0.01671 -0.02514 189 2S 0.30851 -0.73129 0.11085 -0.61212 -0.73598 56 57 58 59 60 V V V V V Eigenvalues -- 0.19229 0.20308 0.22877 0.23537 0.24294 1 1 C 1S 0.01289 0.04036 -0.01693 0.00983 0.00727 2 2S -0.03401 -0.11105 0.06521 0.00422 -0.00117 3 2PX -0.01068 0.00854 0.00711 0.06122 0.07588 4 2PY -0.02666 0.00168 0.03232 0.05367 -0.10096 5 2PZ 0.04607 0.04026 0.02213 -0.00777 0.08282 6 3S -0.15101 -0.15704 0.21778 -0.51090 -0.41626 7 3PX 0.03879 0.34118 -0.01342 0.07282 0.25973 8 3PY -0.12682 -0.23744 0.21076 0.29143 -0.33540 9 3PZ 0.05958 0.42916 -0.08726 -0.05150 0.42006 10 4XX 0.00074 -0.00334 0.00218 -0.00210 -0.00408 11 4YY -0.00265 0.01129 0.00529 0.00613 0.01271 12 4ZZ 0.00076 -0.00373 -0.00134 -0.00529 -0.00894 13 4XY 0.00510 0.00321 -0.00844 0.00184 0.00854 14 4XZ -0.00205 -0.00145 0.00351 -0.00560 -0.01195 15 4YZ 0.00323 0.00498 -0.00306 -0.00092 -0.00204 16 2 C 1S 0.01235 -0.04036 -0.01696 -0.00977 0.00729 17 2S -0.03317 0.11106 0.06522 -0.00444 -0.00113 18 2PX -0.01131 -0.00850 0.00690 -0.06095 0.07612 19 2PY 0.02620 0.00169 -0.03219 0.05403 0.10078 20 2PZ 0.04548 -0.04028 0.02213 0.00795 0.08286 21 3S -0.14420 0.15704 0.21941 0.50945 -0.41755 22 3PX 0.03549 -0.34117 -0.01372 -0.07187 0.26010 23 3PY 0.12459 -0.23724 -0.21007 0.29284 0.33461 24 3PZ 0.05524 -0.42920 -0.08731 0.05316 0.42008 25 4XX 0.00069 0.00334 0.00219 0.00208 -0.00408 26 4YY -0.00272 -0.01130 0.00527 -0.00612 0.01273 27 4ZZ 0.00074 0.00373 -0.00132 0.00526 -0.00895 28 4XY -0.00507 0.00321 0.00845 0.00179 -0.00853 29 4XZ -0.00209 0.00145 0.00353 0.00555 -0.01196 30 4YZ -0.00319 0.00497 0.00305 -0.00092 0.00205 31 3 C 1S -0.04840 0.04747 0.01900 -0.02594 0.04845 32 2S 0.06088 -0.07402 -0.02565 0.04311 -0.05321 33 2PX 0.01626 -0.01878 -0.00839 0.02873 -0.03395 34 2PY -0.06143 0.11880 0.09909 -0.01243 -0.17849 35 2PZ 0.04036 -0.00359 0.08209 0.00930 -0.19305 36 3S 0.78862 -0.49959 -0.32173 0.41103 -0.90024 37 3PX 0.15614 -0.09792 -0.03856 0.39787 -0.21967 38 3PY -0.26813 0.70362 0.47079 -0.13551 -0.91627 39 3PZ 0.13537 0.03166 0.26030 -0.00135 -0.85949 40 4XX -0.00309 -0.00249 0.00449 -0.00602 0.00231 41 4YY -0.00421 0.00651 -0.00248 0.00449 -0.00044 42 4ZZ -0.00275 0.00592 0.00185 -0.00257 0.00501 43 4XY -0.00119 -0.00629 0.00385 -0.01032 0.00163 44 4XZ -0.00017 0.00496 0.00851 -0.01284 0.00079 45 4YZ 0.00029 -0.00032 -0.00838 0.00370 0.00452 46 4 C 1S 0.01195 -0.07075 -0.03066 0.01918 -0.06262 47 2S -0.00947 0.09510 0.05611 -0.03069 0.04818 48 2PX 0.01679 -0.04168 0.11378 -0.30115 0.01172 49 2PY -0.00124 0.01249 -0.05678 0.03444 -0.07000 50 2PZ 0.05050 0.07293 0.07360 0.10786 -0.09722 51 3S -0.25871 0.91654 0.47473 -0.23166 1.34194 52 3PX 0.08657 -0.02936 0.49001 -1.20571 -0.11548 53 3PY 0.16320 -0.05902 -0.19555 0.19665 -0.35346 54 3PZ 0.17560 0.32449 0.31553 0.44839 -0.83747 55 4XX -0.00151 -0.00176 -0.01560 0.00005 0.01066 56 4YY -0.00295 -0.01349 0.00366 0.00045 0.00198 57 4ZZ 0.00492 -0.00457 0.00813 0.00362 -0.02399 58 4XY 0.00695 -0.00048 0.01738 0.00763 0.00049 59 4XZ -0.00011 -0.00169 -0.00803 0.00166 -0.01401 60 4YZ 0.00940 -0.00437 0.00319 -0.00304 -0.01285 61 5 C 1S 0.01183 0.07075 -0.03068 -0.01925 -0.06260 62 2S -0.00948 -0.09512 0.05617 0.03063 0.04813 63 2PX 0.01680 0.04167 0.11463 0.30091 0.01090 64 2PY 0.00058 0.01251 0.05690 0.03448 0.06981 65 2PZ 0.05072 -0.07289 0.07340 -0.10818 -0.09701 66 3S -0.25493 -0.91649 0.47474 0.23382 1.34186 67 3PX 0.08695 0.02939 0.49334 1.20399 -0.11844 68 3PY -0.16600 -0.05890 0.19634 0.19715 0.35257 69 3PZ 0.17525 -0.32450 0.31462 -0.45122 -0.83672 70 4XX -0.00150 0.00176 -0.01559 0.00003 0.01068 71 4YY -0.00301 0.01349 0.00367 -0.00045 0.00196 72 4ZZ 0.00497 0.00457 0.00811 -0.00372 -0.02398 73 4XY -0.00696 -0.00048 -0.01735 0.00768 -0.00050 74 4XZ -0.00009 0.00169 -0.00805 -0.00167 -0.01400 75 4YZ -0.00939 -0.00437 -0.00319 -0.00301 0.01286 76 6 C 1S -0.04857 -0.04746 0.01907 0.02604 0.04840 77 2S 0.06138 0.07400 -0.02579 -0.04318 -0.05311 78 2PX 0.01613 0.01881 -0.00848 -0.02874 -0.03385 79 2PY 0.06109 0.11881 -0.09914 -0.01171 0.17863 80 2PZ 0.04012 0.00364 0.08200 -0.01003 -0.19301 81 3S 0.78844 0.49949 -0.32267 -0.41324 -0.89946 82 3PX 0.15572 0.09807 -0.03981 -0.39826 -0.21837 83 3PY 0.26967 0.70366 -0.47133 -0.13162 0.91707 84 3PZ 0.13463 -0.03148 0.26017 -0.00169 -0.85949 85 4XX -0.00313 0.00248 0.00450 0.00602 0.00229 86 4YY -0.00414 -0.00651 -0.00250 -0.00449 -0.00043 87 4ZZ -0.00281 -0.00592 0.00186 0.00259 0.00500 88 4XY 0.00114 -0.00630 -0.00388 -0.01031 -0.00161 89 4XZ -0.00021 -0.00496 0.00854 0.01281 0.00075 90 4YZ -0.00033 -0.00032 0.00839 0.00367 -0.00455 91 7 H 1S -0.03012 0.07843 0.00259 0.02158 -0.01322 92 2S -0.64537 1.08390 0.67699 -0.30534 -0.68780 93 8 H 1S -0.01675 -0.00318 0.01837 0.02259 -0.03822 94 2S 0.23227 -0.68273 -0.22620 -0.00335 0.72964 95 9 H 1S -0.01640 0.00320 0.01832 -0.02273 -0.03818 96 2S 0.24187 0.68279 -0.22588 0.00609 0.72944 97 10 H 1S -0.02994 -0.07842 0.00252 -0.02163 -0.01317 98 2S -0.64613 -1.08386 0.67779 0.30178 -0.68863 99 11 H 1S 0.00333 0.01524 0.03777 0.02258 0.06427 100 2S 0.02650 0.72069 -0.08462 1.06822 0.04741 101 12 H 1S -0.03037 0.02091 -0.12175 -0.04081 0.02770 102 2S -0.08942 0.41867 -1.03963 -1.30595 -0.25780 103 13 H 1S 0.00325 -0.01524 0.03769 -0.02254 0.06434 104 2S 0.02618 -0.72079 -0.08780 -1.06781 0.05004 105 14 H 1S -0.03046 -0.02090 -0.12164 0.04127 0.02753 106 2S -0.08934 -0.41857 -1.03600 1.30841 -0.26174 107 15 C 1S 0.05079 -0.04094 -0.01085 0.01230 -0.01418 108 2S -0.08646 0.09715 -0.00323 -0.01720 0.01968 109 2PX -0.03887 0.00406 -0.01475 -0.01999 0.00330 110 2PY 0.14700 -0.03209 -0.02997 0.02843 -0.02353 111 2PZ 0.03481 -0.10524 -0.01127 -0.00764 -0.02000 112 3S -0.79416 0.30962 0.23189 -0.10980 0.24561 113 3PX -0.04174 -0.15871 0.05039 0.07912 -0.02374 114 3PY 0.34708 -0.46162 -0.11872 0.15628 -0.09445 115 3PZ 0.03619 -0.44877 0.00203 0.00245 0.02963 116 4XX 0.00061 -0.00530 -0.00555 0.00793 -0.00269 117 4YY 0.00331 -0.00952 0.00056 0.00073 0.00226 118 4ZZ 0.00368 0.00033 0.00025 -0.00162 -0.00149 119 4XY -0.00752 -0.00047 -0.00012 0.00335 0.00630 120 4XZ -0.00083 -0.00239 -0.00290 0.00338 0.00138 121 4YZ -0.00796 0.00621 -0.00107 -0.00022 -0.00017 122 16 O 1S 0.02265 -0.00461 0.00737 -0.00662 0.00646 123 2S -0.02703 -0.01037 -0.01067 0.01110 -0.01165 124 2PX -0.15622 0.01810 -0.03637 0.02059 0.00331 125 2PY -0.19777 -0.01341 -0.04623 0.05549 -0.03497 126 2PZ -0.09204 0.05723 0.09585 -0.02920 0.02190 127 3S -0.32176 0.14189 -0.12039 0.06572 -0.09901 128 3PX -0.30585 0.00351 -0.03245 0.00456 0.01379 129 3PY -0.37982 0.05628 -0.05632 0.02718 -0.03116 130 3PZ -0.18990 0.08521 0.15518 -0.01541 0.05703 131 4XX 0.00856 -0.00484 0.00305 -0.00935 0.00253 132 4YY 0.00975 -0.00474 0.00656 -0.00063 0.00058 133 4ZZ 0.00681 -0.00684 -0.00460 0.00114 0.00110 134 4XY 0.00408 -0.00112 0.00603 -0.00122 0.00093 135 4XZ -0.00963 0.00562 -0.00356 -0.00703 -0.00302 136 4YZ 0.00345 0.00009 0.00002 -0.00631 -0.00223 137 17 C 1S -0.09800 -0.00001 0.03332 -0.00002 0.01039 138 2S 0.16896 0.00000 -0.02614 -0.00005 -0.03692 139 2PX -0.08628 0.00000 -0.02147 0.00013 0.03070 140 2PY -0.00013 0.00250 0.00022 0.12702 -0.00016 141 2PZ -0.21227 0.00003 -0.30171 0.00029 -0.13994 142 3S 1.23222 0.00008 -0.77776 0.00082 -0.20153 143 3PX -0.32833 -0.00004 0.19368 -0.00007 0.06231 144 3PY 0.00008 0.13157 0.00027 0.06871 0.00004 145 3PZ -0.66932 0.00007 -0.85407 0.00084 -0.34554 146 4XX 0.00781 0.00000 -0.00821 0.00001 -0.00515 147 4YY -0.02662 0.00000 -0.00239 0.00000 -0.00543 148 4ZZ 0.01482 0.00000 0.01853 -0.00002 0.00512 149 4XY 0.00000 -0.00282 0.00002 0.01366 -0.00002 150 4XZ -0.01855 0.00000 -0.00093 0.00000 -0.00371 151 4YZ 0.00000 -0.00082 0.00000 0.00371 -0.00001 152 18 C 1S 0.05043 0.04094 -0.01090 -0.01233 -0.01413 153 2S -0.08593 -0.09714 -0.00316 0.01728 0.01961 154 2PX -0.03860 -0.00412 -0.01469 0.02007 0.00323 155 2PY -0.14699 -0.03207 0.03005 0.02844 0.02347 156 2PZ 0.03380 0.10527 -0.01126 0.00760 -0.02003 157 3S -0.78825 -0.30952 0.23255 0.11025 0.24505 158 3PX -0.04234 0.15855 0.05022 -0.07939 -0.02366 159 3PY -0.34757 -0.46181 0.11908 0.15639 0.09416 160 3PZ 0.03354 0.44864 0.00199 -0.00230 0.02954 161 4XX 0.00058 0.00530 -0.00558 -0.00791 -0.00266 162 4YY 0.00324 0.00951 0.00055 -0.00073 0.00227 163 4ZZ 0.00370 -0.00032 0.00026 0.00161 -0.00149 164 4XY 0.00752 -0.00047 0.00013 0.00333 -0.00631 165 4XZ -0.00087 0.00238 -0.00291 -0.00337 0.00139 166 4YZ 0.00791 0.00622 0.00107 -0.00022 0.00018 167 19 H 1S 0.05690 -0.00001 0.10971 -0.00012 0.03854 168 2S 0.14061 -0.00009 1.58278 -0.00156 0.61028 169 20 H 1S 0.03387 0.00000 -0.03007 0.00003 -0.00877 170 2S -0.55687 0.00003 -0.23259 0.00002 -0.16516 171 21 O 1S 0.02265 0.00461 0.00739 0.00662 0.00644 172 2S -0.02706 0.01038 -0.01071 -0.01110 -0.01162 173 2PX -0.15609 -0.01809 -0.03638 -0.02041 0.00336 174 2PY 0.19802 -0.01339 0.04633 0.05536 0.03480 175 2PZ -0.09159 -0.05723 0.09595 0.02900 0.02178 176 3S -0.32160 -0.14192 -0.12062 -0.06563 -0.09874 177 3PX -0.30580 -0.00348 -0.03241 -0.00433 0.01373 178 3PY 0.38001 0.05631 0.05634 0.02699 0.03103 179 3PZ -0.18930 -0.08520 0.15526 0.01516 0.05693 180 4XX 0.00854 0.00484 0.00307 0.00934 0.00250 181 4YY 0.00972 0.00473 0.00656 0.00061 0.00057 182 4ZZ 0.00686 0.00685 -0.00459 -0.00113 0.00111 183 4XY -0.00405 -0.00112 -0.00603 -0.00120 -0.00092 184 4XZ -0.00961 -0.00562 -0.00354 0.00703 -0.00304 185 4YZ -0.00342 0.00009 -0.00003 -0.00630 0.00225 186 22 H 1S -0.01776 0.02566 0.00146 -0.00379 0.00549 187 2S 0.72312 0.90759 -0.16173 -0.15349 -0.23359 188 23 H 1S -0.01758 -0.02569 0.00147 0.00381 0.00550 189 2S 0.72811 -0.90768 -0.16115 0.15297 -0.23389 61 62 63 64 65 V V V V V Eigenvalues -- 0.25297 0.30958 0.31385 0.32789 0.35849 1 1 C 1S -0.01306 -0.04868 -0.06037 0.00058 0.00161 2 2S 0.02194 0.04478 0.03083 0.01074 0.00666 3 2PX 0.07057 0.02327 0.11888 0.07469 0.00115 4 2PY -0.02579 -0.20029 0.04180 0.01998 0.02837 5 2PZ 0.14956 -0.04170 0.10057 -0.08242 -0.01059 6 3S 0.31450 1.43873 1.94239 0.04846 -0.23377 7 3PX 0.41847 0.00724 0.91671 0.08720 -0.00635 8 3PY -0.26093 -1.39937 0.71474 -0.22807 0.27275 9 3PZ 0.56989 -0.28850 0.78410 -0.15396 -0.13389 10 4XX 0.00628 0.00317 -0.01708 -0.01122 -0.00307 11 4YY -0.00220 -0.02486 0.00758 0.00844 0.00167 12 4ZZ -0.00429 0.01673 -0.00242 0.00642 -0.00052 13 4XY 0.00287 -0.00345 -0.02461 0.00296 -0.00165 14 4XZ 0.00356 0.01393 -0.01201 0.00969 -0.00060 15 4YZ 0.00662 0.00069 -0.02282 -0.00112 0.00124 16 2 C 1S 0.01308 0.04853 -0.06048 -0.00053 -0.00160 17 2S -0.02196 -0.04466 0.03092 -0.01078 -0.00658 18 2PX -0.07062 -0.02299 0.11878 -0.07478 -0.00110 19 2PY -0.02566 -0.20037 -0.04129 0.01997 0.02840 20 2PZ -0.14954 0.04193 0.10046 0.08239 0.01057 21 3S -0.31514 -1.43400 1.94549 -0.05008 0.23337 22 3PX -0.41866 -0.00524 0.91583 -0.08801 0.00635 23 3PY -0.26037 -1.40112 -0.71171 -0.22745 0.27286 24 3PZ -0.56989 0.29025 0.78305 0.15322 0.13397 25 4XX -0.00627 -0.00321 -0.01705 0.01123 0.00308 26 4YY 0.00220 0.02489 0.00749 -0.00846 -0.00165 27 4ZZ 0.00428 -0.01674 -0.00238 -0.00641 0.00051 28 4XY 0.00286 -0.00338 0.02463 0.00294 -0.00165 29 4XZ -0.00356 -0.01395 -0.01197 -0.00969 0.00061 30 4YZ 0.00662 0.00075 0.02282 -0.00113 0.00123 31 3 C 1S -0.00053 0.05376 0.05024 0.01648 0.00349 32 2S -0.02273 -0.05984 -0.05576 -0.02120 0.03354 33 2PX -0.03211 0.05041 0.17212 0.09652 0.01043 34 2PY -0.04144 -0.03796 -0.13470 0.01711 -0.00124 35 2PZ 0.02830 -0.15334 0.17539 -0.04649 -0.01768 36 3S 0.32800 -1.37939 -1.39577 -0.38978 -0.24841 37 3PX -0.32585 0.05977 1.07723 0.07339 -0.03073 38 3PY -0.10897 -0.09489 -0.85629 -0.07165 -0.19197 39 3PZ -0.20503 -0.67809 1.01594 -0.12191 -0.13365 40 4XX -0.00187 0.00943 0.01071 -0.00477 -0.00826 41 4YY 0.00691 -0.02183 -0.00207 0.00277 0.00236 42 4ZZ -0.00535 0.01837 -0.00274 0.00332 0.00675 43 4XY 0.01248 0.01069 -0.01256 0.00577 -0.01157 44 4XZ -0.00577 0.01145 0.00235 0.00117 -0.00131 45 4YZ 0.02129 0.01431 -0.01333 -0.00277 0.00785 46 4 C 1S -0.05196 -0.02142 0.01296 -0.00759 -0.01029 47 2S 0.05126 0.02309 -0.01025 0.01135 -0.00660 48 2PX -0.01262 -0.14653 0.02055 -0.01060 -0.00229 49 2PY 0.31926 -0.14771 0.06858 -0.06117 0.01811 50 2PZ -0.13273 -0.19308 0.02910 -0.01524 -0.06885 51 3S 0.96683 0.35426 -0.52258 0.15298 0.26997 52 3PX -0.06558 -0.59290 -0.17340 -0.08304 -0.00303 53 3PY 1.39677 -0.55806 0.30988 -0.19967 0.17763 54 3PZ -0.50924 -0.87577 0.04828 -0.12398 -0.31026 55 4XX 0.01463 -0.00232 -0.00432 -0.00453 0.00029 56 4YY -0.02715 0.00856 0.01124 0.00406 -0.00145 57 4ZZ 0.00566 -0.00898 -0.00641 0.00160 -0.00405 58 4XY 0.00211 0.00204 -0.00756 0.00014 -0.00153 59 4XZ 0.00128 -0.01374 -0.00661 -0.00524 0.00900 60 4YZ 0.00501 0.00481 0.02276 -0.00125 0.00203 61 5 C 1S 0.05193 0.02145 0.01293 0.00758 0.01027 62 2S -0.05124 -0.02310 -0.01023 -0.01132 0.00659 63 2PX 0.01253 0.14652 0.02009 0.01061 0.00219 64 2PY 0.31927 -0.14796 -0.06819 -0.06110 0.01807 65 2PZ 0.13277 0.19313 0.02870 0.01516 0.06889 66 3S -0.96603 -0.35553 -0.52202 -0.15260 -0.26942 67 3PX 0.06524 0.59224 -0.17533 0.08320 0.00282 68 3PY 1.39689 -0.55911 -0.30826 -0.19949 0.17775 69 3PZ 0.50920 0.87567 0.04632 0.12388 0.30996 70 4XX -0.01462 0.00230 -0.00433 0.00453 -0.00028 71 4YY 0.02715 -0.00853 0.01127 -0.00407 0.00146 72 4ZZ -0.00567 0.00897 -0.00645 -0.00159 0.00404 73 4XY 0.00213 0.00207 0.00756 0.00013 -0.00152 74 4XZ -0.00129 0.01371 -0.00664 0.00525 -0.00902 75 4YZ 0.00504 0.00474 -0.02276 -0.00124 0.00205 76 6 C 1S 0.00053 -0.05362 0.05038 -0.01652 -0.00347 77 2S 0.02271 0.05966 -0.05588 0.02125 -0.03357 78 2PX 0.03208 -0.05011 0.17221 -0.09667 -0.01044 79 2PY -0.04140 -0.03760 0.13471 0.01703 -0.00121 80 2PZ -0.02850 0.15377 0.17515 0.04638 0.01753 81 3S -0.32811 1.37568 -1.39959 0.39090 0.24824 82 3PX 0.32562 -0.05732 1.07799 -0.07445 0.03046 83 3PY -0.10889 -0.09269 0.85609 -0.07240 -0.19184 84 3PZ 0.20416 0.68060 1.01488 0.12106 0.13310 85 4XX 0.00187 -0.00939 0.01075 0.00477 0.00826 86 4YY -0.00692 0.02181 -0.00214 -0.00276 -0.00235 87 4ZZ 0.00536 -0.01837 -0.00269 -0.00332 -0.00676 88 4XY 0.01246 0.01072 0.01254 0.00577 -0.01159 89 4XZ 0.00577 -0.01143 0.00239 -0.00117 0.00131 90 4YZ 0.02127 0.01437 0.01331 -0.00279 0.00786 91 7 H 1S 0.04518 -0.09561 -0.01874 0.01231 0.00638 92 2S -0.06875 0.10901 -0.47468 0.11842 -0.13285 93 8 H 1S -0.00577 -0.05707 0.07838 -0.05163 0.00428 94 2S -0.70322 -0.14650 0.22061 -0.03826 0.14409 95 9 H 1S 0.00573 0.05725 0.07826 0.05155 -0.00426 96 2S 0.70349 0.14727 0.22054 0.03808 -0.14398 97 10 H 1S -0.04518 0.09557 -0.01902 -0.01228 -0.00632 98 2S 0.06852 -0.11033 -0.47446 -0.11813 0.13288 99 11 H 1S -0.03896 -0.01596 -0.04216 -0.00419 0.01054 100 2S -0.55990 0.12346 0.06750 0.10529 -0.21559 101 12 H 1S -0.06275 0.01244 -0.02846 0.01973 -0.02736 102 2S -0.50318 -0.46579 0.19053 0.05378 -0.11970 103 13 H 1S 0.03898 0.01582 -0.04220 0.00423 -0.01049 104 2S 0.55988 -0.12309 0.06829 -0.10525 0.21548 105 14 H 1S 0.06283 -0.01246 -0.02839 -0.01969 0.02738 106 2S 0.50322 0.46627 0.18911 -0.05396 0.11981 107 15 C 1S -0.01034 -0.00838 -0.00395 -0.02114 0.11461 108 2S 0.00670 0.01019 0.00323 -0.02364 -0.13575 109 2PX -0.02296 0.05678 0.00676 -0.13961 -0.16054 110 2PY 0.03052 -0.03527 -0.01020 0.26539 -0.16118 111 2PZ 0.00464 -0.03894 0.03788 -0.13237 -0.23920 112 3S 0.27440 0.03989 0.01724 1.25563 -2.49541 113 3PX -0.06510 0.07456 -0.02503 -0.63692 -0.99509 114 3PY 0.20610 -0.30431 0.01819 1.83649 -1.87648 115 3PZ 0.00515 -0.03436 0.00855 -0.29996 -0.93271 116 4XX 0.00055 0.00042 -0.00134 0.00729 -0.00548 117 4YY -0.00554 0.00090 0.00031 -0.02739 0.02319 118 4ZZ 0.00196 -0.00292 0.00081 0.00495 -0.01108 119 4XY 0.00119 0.00182 0.00300 0.00485 -0.00162 120 4XZ 0.00068 -0.00315 0.00105 0.01238 0.01183 121 4YZ 0.00124 0.00233 -0.00108 -0.00145 0.00512 122 16 O 1S -0.00046 0.00438 0.00403 -0.02076 -0.04099 123 2S 0.00175 -0.01818 -0.03068 0.04999 0.04121 124 2PX 0.01573 0.05950 0.04979 -0.19852 -0.17780 125 2PY -0.00169 0.03157 0.03116 -0.07006 0.02897 126 2PZ -0.02703 0.01834 -0.01095 -0.15625 -0.16184 127 3S -0.00905 -0.03237 0.03611 0.21454 0.83672 128 3PX -0.00393 0.09249 0.04002 -0.45591 -0.35433 129 3PY -0.01556 0.03740 0.02053 -0.19907 0.30060 130 3PZ -0.03568 0.07162 -0.00180 -0.37555 -0.24687 131 4XX -0.00131 -0.00701 -0.00122 -0.00095 -0.02168 132 4YY -0.00274 -0.00217 -0.00749 -0.01036 0.00102 133 4ZZ 0.00419 0.00253 -0.00743 0.00231 -0.01847 134 4XY -0.00649 0.00080 0.00195 -0.01683 0.02170 135 4XZ -0.00520 -0.00415 -0.00157 -0.00167 0.00783 136 4YZ -0.00357 -0.00419 -0.00271 -0.01511 0.01397 137 17 C 1S 0.00000 0.00001 0.00575 0.00000 0.00000 138 2S -0.00002 -0.00005 -0.02305 0.00003 -0.00002 139 2PX 0.00004 0.00000 -0.00645 -0.00003 0.00003 140 2PY 0.07898 0.08196 -0.00016 -0.05038 -0.28898 141 2PZ 0.00001 0.00004 0.03217 -0.00005 -0.00007 142 3S 0.00004 -0.00009 -0.03334 -0.00004 0.00004 143 3PX 0.00005 0.00009 0.02443 -0.00006 -0.00003 144 3PY -0.07252 0.13970 -0.00057 -0.85680 0.12353 145 3PZ -0.00002 0.00009 0.07106 -0.00021 0.00000 146 4XX 0.00000 -0.00001 -0.00472 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00402 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00016 0.00000 -0.00001 149 4XY 0.00538 0.00738 -0.00001 -0.00822 -0.01071 150 4XZ 0.00000 0.00000 0.00283 -0.00001 -0.00001 151 4YZ -0.00101 0.00307 -0.00001 -0.00781 -0.01097 152 18 C 1S 0.01035 0.00836 -0.00396 0.02114 -0.11460 153 2S -0.00673 -0.01020 0.00330 0.02370 0.13573 154 2PX 0.02297 -0.05685 0.00699 0.13966 0.16047 155 2PY 0.03052 -0.03519 0.01049 0.26531 -0.16122 156 2PZ -0.00466 0.03904 0.03790 0.13247 0.23909 157 3S -0.27458 -0.03965 0.01657 -1.25584 2.49550 158 3PX 0.06511 -0.07467 -0.02444 0.63689 0.99491 159 3PY 0.20601 -0.30431 -0.01621 1.83629 -1.87695 160 3PZ -0.00513 0.03426 0.00862 0.30077 0.93173 161 4XX -0.00054 -0.00043 -0.00135 -0.00729 0.00548 162 4YY 0.00553 -0.00091 0.00034 0.02740 -0.02321 163 4ZZ -0.00196 0.00293 0.00080 -0.00496 0.01110 164 4XY 0.00119 0.00182 -0.00301 0.00487 -0.00160 165 4XZ -0.00069 0.00315 0.00103 -0.01237 -0.01183 166 4YZ 0.00125 0.00233 0.00107 -0.00144 0.00511 167 19 H 1S 0.00000 0.00001 0.00121 0.00001 -0.00001 168 2S -0.00001 -0.00005 -0.09291 0.00006 0.00001 169 20 H 1S 0.00000 -0.00003 -0.01824 0.00001 0.00001 170 2S -0.00008 0.00003 0.05380 0.00002 -0.00002 171 21 O 1S 0.00045 -0.00437 0.00406 0.02075 0.04098 172 2S -0.00173 0.01810 -0.03079 -0.04998 -0.04117 173 2PX -0.01575 -0.05935 0.05015 0.19848 0.17779 174 2PY -0.00172 0.03147 -0.03133 -0.07007 0.02885 175 2PZ 0.02701 -0.01837 -0.01080 0.15623 0.16181 176 3S 0.00915 0.03243 0.03597 -0.21438 -0.83662 177 3PX 0.00388 -0.09236 0.04064 0.45584 0.35432 178 3PY -0.01560 0.03736 -0.02080 -0.19926 0.30040 179 3PZ 0.03564 -0.07158 -0.00134 0.37539 0.24696 180 4XX 0.00131 0.00701 -0.00124 0.00094 0.02169 181 4YY 0.00274 0.00215 -0.00750 0.01038 -0.00104 182 4ZZ -0.00419 -0.00255 -0.00744 -0.00233 0.01849 183 4XY -0.00649 0.00079 -0.00197 -0.01683 0.02170 184 4XZ 0.00519 0.00413 -0.00159 0.00168 -0.00783 185 4YZ -0.00356 -0.00419 0.00272 -0.01510 0.01396 186 22 H 1S -0.00135 0.01346 -0.00631 0.00310 -0.08264 187 2S -0.01480 0.32532 0.04084 -0.41703 1.06326 188 23 H 1S 0.00134 -0.01347 -0.00628 -0.00308 0.08275 189 2S 0.01481 -0.32530 0.04198 0.41708 -1.06383 66 67 68 69 70 V V V V V Eigenvalues -- 0.43747 0.47155 0.47591 0.49325 0.51332 1 1 C 1S -0.09115 -0.00068 -0.03869 -0.00494 -0.00097 2 2S 0.02678 -0.05279 0.01793 0.01117 -0.36626 3 2PX 0.05350 -0.02983 0.17533 0.11546 -0.05867 4 2PY -0.15123 0.12526 0.20742 0.20791 -0.01906 5 2PZ 0.09999 0.14926 0.11005 0.07624 -0.11362 6 3S 3.50856 0.16012 1.55836 0.01396 0.42635 7 3PX 1.00974 -0.02258 1.88661 -0.11536 0.03172 8 3PY -2.27554 -0.09705 1.63458 -0.32987 0.07931 9 3PZ 1.20374 -0.16446 1.48592 -0.08455 0.11245 10 4XX 0.00299 0.00899 -0.01489 0.00427 -0.00547 11 4YY -0.00764 -0.01809 0.01815 -0.02598 -0.04395 12 4ZZ 0.00685 0.00504 0.00321 0.01116 -0.02031 13 4XY 0.00924 0.00129 0.00360 0.01866 -0.01029 14 4XZ 0.00449 0.00177 -0.00417 0.00964 -0.04079 15 4YZ 0.00775 0.00413 0.00541 0.01767 -0.00192 16 2 C 1S 0.09115 -0.00059 0.03871 -0.00492 -0.00098 17 2S -0.02690 -0.05282 -0.01790 0.01117 -0.36626 18 2PX -0.05349 -0.03019 -0.17521 0.11540 -0.05863 19 2PY -0.15126 -0.12501 0.20762 -0.20800 0.01909 20 2PZ -0.10012 0.14905 -0.11023 0.07615 -0.11363 21 3S -3.50844 0.15644 -1.55943 0.01346 0.42645 22 3PX -1.01034 -0.02585 -1.88636 -0.11556 0.03172 23 3PY -2.27491 0.09884 1.63580 0.32997 -0.07904 24 3PZ -1.20426 -0.16726 -1.48572 -0.08478 0.11253 25 4XX -0.00299 0.00901 0.01486 0.00425 -0.00546 26 4YY 0.00760 -0.01812 -0.01814 -0.02596 -0.04395 27 4ZZ -0.00683 0.00504 -0.00320 0.01115 -0.02031 28 4XY 0.00924 -0.00128 0.00358 -0.01867 0.01029 29 4XZ -0.00449 0.00177 0.00417 0.00964 -0.04079 30 4YZ 0.00776 -0.00412 0.00539 -0.01768 0.00193 31 3 C 1S -0.07988 0.00382 -0.04352 -0.00159 0.00070 32 2S 0.06338 -0.10485 0.00868 0.01985 -0.12938 33 2PX 0.11276 -0.14596 -0.05130 -0.17674 0.21014 34 2PY 0.13501 -0.05627 0.06992 -0.01178 0.03726 35 2PZ 0.14862 -0.09290 -0.20050 -0.14966 0.06243 36 3S 2.35855 0.18360 2.11182 0.12546 -0.07619 37 3PX -0.26776 0.24336 -1.71308 0.38333 -0.22400 38 3PY 1.85143 0.05667 0.95879 -0.01245 -0.16821 39 3PZ 0.61878 0.25984 -1.81018 0.20673 -0.14837 40 4XX -0.00059 0.00433 -0.02223 0.01360 -0.00688 41 4YY 0.00036 0.00265 0.00911 -0.01368 -0.00275 42 4ZZ 0.00786 -0.02336 0.01616 -0.00267 -0.00184 43 4XY 0.01660 0.00220 0.00775 -0.02479 0.02110 44 4XZ 0.01043 -0.00755 -0.01309 0.00919 -0.03214 45 4YZ 0.00638 -0.02105 0.01216 -0.02140 0.00024 46 4 C 1S 0.05739 -0.00511 0.00875 0.00274 -0.00149 47 2S 0.02419 -0.03493 0.00979 0.08027 -0.02668 48 2PX -0.01438 -0.08881 0.00170 0.15038 0.16916 49 2PY 0.03635 0.06241 -0.18842 0.29910 -0.06807 50 2PZ 0.08625 0.15084 -0.14457 -0.02436 0.04031 51 3S -1.88115 -0.04925 -0.10590 -0.18204 0.13664 52 3PX 0.53785 0.12258 0.11888 -0.24198 -0.18456 53 3PY -0.37900 -0.06638 -1.25031 -0.33967 0.06133 54 3PZ 1.67344 -0.13317 -0.40485 0.01124 -0.07568 55 4XX -0.02036 -0.00323 0.00268 -0.01103 0.01153 56 4YY -0.00282 0.00782 0.00721 0.06282 -0.01371 57 4ZZ 0.02821 -0.02412 -0.00777 -0.02955 0.00391 58 4XY 0.00158 0.00987 0.00286 -0.02351 -0.01993 59 4XZ 0.01023 -0.02201 0.01991 0.00987 0.03730 60 4YZ -0.00151 -0.01702 -0.00741 -0.00665 0.00688 61 5 C 1S -0.05739 -0.00515 -0.00875 0.00274 -0.00149 62 2S -0.02420 -0.03490 -0.00978 0.08023 -0.02666 63 2PX 0.01453 -0.08885 -0.00152 0.15039 0.16916 64 2PY 0.03648 -0.06278 -0.18815 -0.29901 0.06809 65 2PZ -0.08628 0.15095 0.14437 -0.02448 0.04039 66 3S 1.88101 -0.04852 0.10652 -0.18168 0.13667 67 3PX -0.53743 0.12206 -0.11936 -0.24215 -0.18452 68 3PY -0.37865 0.06437 -1.25055 0.33960 -0.06151 69 3PZ -1.67347 -0.13306 0.40448 0.01115 -0.07554 70 4XX 0.02038 -0.00320 -0.00264 -0.01105 0.01151 71 4YY 0.00280 0.00780 -0.00727 0.06283 -0.01370 72 4ZZ -0.02821 -0.02413 0.00780 -0.02955 0.00393 73 4XY 0.00156 -0.00986 0.00291 0.02351 0.01991 74 4XZ -0.01018 -0.02204 -0.01989 0.00989 0.03734 75 4YZ -0.00151 0.01702 -0.00745 0.00669 -0.00689 76 6 C 1S 0.07989 0.00393 0.04351 -0.00157 0.00070 77 2S -0.06330 -0.10496 -0.00848 0.01983 -0.12923 78 2PX -0.11259 -0.14590 0.05142 -0.17664 0.21017 79 2PY 0.13497 0.05650 0.06967 0.01184 -0.03742 80 2PZ -0.14852 -0.09274 0.20068 -0.14962 0.06253 81 3S -2.35864 0.17958 -2.11170 0.12489 -0.07625 82 3PX 0.26838 0.24622 1.71257 0.38353 -0.22386 83 3PY 1.85147 -0.05459 0.95788 0.01267 0.16839 84 3PZ -0.61832 0.26244 1.80946 0.20668 -0.14819 85 4XX 0.00060 0.00437 0.02225 0.01362 -0.00689 86 4YY -0.00038 0.00263 -0.00912 -0.01371 -0.00272 87 4ZZ -0.00783 -0.02339 -0.01613 -0.00265 -0.00182 88 4XY 0.01662 -0.00219 0.00774 0.02478 -0.02110 89 4XZ -0.01042 -0.00753 0.01312 0.00920 -0.03215 90 4YZ 0.00637 0.02108 0.01212 0.02140 -0.00024 91 7 H 1S -0.08413 0.04983 0.01983 -0.03637 -0.02841 92 2S 0.73873 -0.01029 0.28025 -0.05364 -0.05107 93 8 H 1S 0.04398 -0.01532 0.05213 -0.02510 -0.10543 94 2S -1.03098 -0.06444 -0.49034 0.05972 -0.07133 95 9 H 1S -0.04399 -0.01542 -0.05220 -0.02516 -0.10544 96 2S 1.03095 -0.06326 0.49043 0.05986 -0.07148 97 10 H 1S 0.08410 0.04986 -0.01987 -0.03641 -0.02838 98 2S -0.73854 -0.01100 -0.28012 -0.05370 -0.05105 99 11 H 1S 0.05759 0.08968 0.06869 -0.10388 -0.13844 100 2S 0.27184 -0.02151 -0.03870 0.07293 0.04343 101 12 H 1S 0.05897 -0.05456 -0.06407 0.02511 0.12820 102 2S 0.18406 -0.05750 0.16538 0.12583 -0.01365 103 13 H 1S -0.05758 0.08955 -0.06879 -0.10387 -0.13836 104 2S -0.27187 -0.02150 0.03865 0.07291 0.04344 105 14 H 1S -0.05901 -0.05452 0.06425 0.02510 0.12816 106 2S -0.18408 -0.05796 -0.16545 0.12583 -0.01352 107 15 C 1S 0.01340 -0.00235 -0.00502 -0.00711 -0.02684 108 2S -0.02060 -0.20678 0.03719 0.01196 -0.05750 109 2PX -0.02319 -0.05716 0.09681 -0.11224 0.22520 110 2PY -0.00414 -0.28122 -0.03476 0.06048 -0.23450 111 2PZ -0.03296 0.22675 0.06465 0.11107 0.24168 112 3S -0.30412 0.02902 -0.03816 -0.03851 0.06851 113 3PX -0.02400 0.06702 0.07729 0.16589 -0.23441 114 3PY -0.12458 0.36699 -0.07603 -0.01597 0.27413 115 3PZ -0.12696 -0.35611 0.11283 -0.07502 -0.23502 116 4XX -0.00349 0.00577 0.00504 -0.01137 0.00871 117 4YY 0.00139 -0.06838 0.00437 0.01682 -0.03002 118 4ZZ -0.00192 0.02544 -0.00970 -0.01760 -0.02327 119 4XY -0.00339 -0.00755 -0.00202 -0.00699 0.02876 120 4XZ -0.00137 -0.02624 -0.00286 -0.00304 -0.02992 121 4YZ -0.00108 -0.00296 0.00148 -0.01459 -0.00577 122 16 O 1S -0.00762 0.01175 0.00333 -0.00122 0.00999 123 2S 0.03158 0.01775 0.03792 -0.12026 -0.12704 124 2PX -0.06627 0.06807 -0.02289 -0.03453 0.00836 125 2PY -0.03359 0.09715 -0.04936 -0.01873 -0.14496 126 2PZ 0.00617 0.05549 0.06516 -0.00279 0.10384 127 3S 0.11712 -0.38756 -0.13532 0.46275 0.35579 128 3PX -0.04173 -0.08678 0.06173 -0.03912 -0.04520 129 3PY 0.03425 -0.30259 0.00150 0.16865 0.05712 130 3PZ -0.01240 0.03385 0.03931 0.06212 0.00978 131 4XX 0.00245 0.04548 0.01079 -0.03857 -0.01345 132 4YY 0.01098 -0.05462 0.01435 0.00265 -0.01468 133 4ZZ 0.00323 0.03129 0.02068 -0.05609 -0.02416 134 4XY 0.00808 -0.01863 -0.00986 0.02477 -0.00498 135 4XZ 0.01061 -0.02243 0.01683 0.01008 0.04412 136 4YZ 0.01002 -0.01945 0.00173 0.00940 -0.00586 137 17 C 1S 0.00000 0.00836 -0.00001 -0.00515 -0.01671 138 2S 0.00006 -0.31452 0.00025 0.20102 0.12242 139 2PX -0.00003 0.32378 -0.00026 -0.41464 -0.26157 140 2PY -0.15728 -0.00013 0.00345 0.00005 -0.00010 141 2PZ -0.00004 0.30908 -0.00029 -0.15776 -0.05568 142 3S -0.00010 0.77722 -0.00065 -0.51990 -0.17731 143 3PX -0.00001 -0.63003 0.00050 0.90772 0.39546 144 3PY 0.15351 0.00023 0.01348 -0.00009 0.00024 145 3PZ 0.00014 -0.70299 0.00065 0.30936 -0.06826 146 4XX 0.00001 -0.02615 0.00001 -0.02070 -0.02147 147 4YY 0.00001 0.03225 -0.00002 -0.01262 -0.00301 148 4ZZ -0.00001 0.00636 -0.00001 0.02169 0.00324 149 4XY -0.00661 -0.00001 -0.00275 0.00000 0.00000 150 4XZ 0.00000 -0.00938 0.00001 0.02935 -0.00215 151 4YZ -0.00886 -0.00001 -0.01140 -0.00001 0.00000 152 18 C 1S -0.01341 -0.00234 0.00501 -0.00711 -0.02684 153 2S 0.02077 -0.20674 -0.03682 0.01202 -0.05740 154 2PX 0.02334 -0.05730 -0.09673 -0.11212 0.22535 155 2PY -0.00433 0.28127 -0.03513 -0.06047 0.23443 156 2PZ 0.03293 0.22660 -0.06503 0.11109 0.24184 157 3S 0.30418 0.02915 0.03807 -0.03841 0.06853 158 3PX 0.02374 0.06699 -0.07748 0.16569 -0.23450 159 3PY -0.12438 -0.36713 -0.07548 0.01574 -0.27435 160 3PZ 0.12705 -0.35633 -0.11239 -0.07516 -0.23526 161 4XX 0.00349 0.00576 -0.00508 -0.01137 0.00873 162 4YY -0.00135 -0.06834 -0.00426 0.01682 -0.03001 163 4ZZ 0.00190 0.02546 0.00968 -0.01760 -0.02326 164 4XY -0.00341 0.00756 -0.00202 0.00699 -0.02875 165 4XZ 0.00139 -0.02621 0.00289 -0.00304 -0.02993 166 4YZ -0.00108 0.00290 0.00148 0.01461 0.00576 167 19 H 1S -0.00004 0.10241 -0.00010 -0.00971 -0.00123 168 2S -0.00006 0.04538 -0.00002 0.05692 0.15620 169 20 H 1S 0.00002 0.00228 -0.00002 -0.18018 -0.09668 170 2S 0.00007 -0.02050 0.00006 -0.10349 -0.07293 171 21 O 1S 0.00762 0.01175 -0.00335 -0.00122 0.00999 172 2S -0.03159 0.01771 -0.03800 -0.12028 -0.12701 173 2PX 0.06631 0.06813 0.02284 -0.03451 0.00836 174 2PY -0.03357 -0.09730 -0.04919 0.01876 0.14491 175 2PZ -0.00619 0.05533 -0.06530 -0.00274 0.10398 176 3S -0.11699 -0.38744 0.13609 0.46287 0.35567 177 3PX 0.04180 -0.08685 -0.06160 -0.03915 -0.04530 178 3PY 0.03412 0.30260 0.00101 -0.16866 -0.05706 179 3PZ 0.01236 0.03393 -0.03939 0.06200 0.00968 180 4XX -0.00246 0.04547 -0.01086 -0.03857 -0.01344 181 4YY -0.01097 -0.05466 -0.01427 0.00265 -0.01468 182 4ZZ -0.00323 0.03129 -0.02075 -0.05610 -0.02414 183 4XY 0.00808 0.01861 -0.00989 -0.02477 0.00499 184 4XZ -0.01058 -0.02245 -0.01680 0.01008 0.04413 185 4YZ 0.01001 0.01942 0.00170 -0.00936 0.00588 186 22 H 1S -0.00621 -0.13173 0.00948 -0.07143 -0.17250 187 2S 0.00113 0.02669 -0.03705 0.12326 0.02245 188 23 H 1S 0.00622 -0.13185 -0.00926 -0.07143 -0.17252 189 2S -0.00123 0.02704 0.03694 0.12331 0.02233 71 72 73 74 75 V V V V V Eigenvalues -- 0.52268 0.54235 0.54442 0.55283 0.56182 1 1 C 1S -0.00369 0.00701 0.00578 0.00741 0.03955 2 2S -0.15088 0.01261 0.15582 -0.06738 0.06055 3 2PX 0.09101 0.03593 -0.18108 0.08502 -0.07448 4 2PY 0.19863 -0.02591 -0.07178 0.06784 0.25158 5 2PZ 0.03703 -0.02574 0.11005 -0.29649 0.10656 6 3S 0.38238 -0.33265 -0.22306 0.09220 -0.78817 7 3PX 0.00943 -0.15213 0.12498 0.06588 -0.42600 8 3PY -0.23792 0.24350 0.15416 -0.14147 -0.31746 9 3PZ -0.04068 -0.10720 -0.12420 0.29653 -0.51412 10 4XX 0.02423 0.00654 -0.00114 -0.00948 -0.02249 11 4YY -0.04822 -0.00991 0.03582 -0.02168 0.06178 12 4ZZ 0.00357 0.00299 0.00880 0.03360 0.00138 13 4XY -0.01062 -0.00399 -0.01018 -0.03079 0.00328 14 4XZ -0.00444 -0.00198 0.02133 0.04196 0.03476 15 4YZ 0.00395 -0.00488 -0.02107 -0.01773 0.00902 16 2 C 1S -0.00372 -0.00701 0.00581 0.00732 -0.03955 17 2S -0.15089 -0.01224 0.15584 -0.06760 -0.06046 18 2PX 0.09096 -0.03629 -0.18109 0.08516 0.07416 19 2PY -0.19872 -0.02570 0.07182 -0.06720 0.25201 20 2PZ 0.03705 0.02616 0.11010 -0.29675 -0.10587 21 3S 0.38341 0.33219 -0.22425 0.09443 0.78801 22 3PX 0.01017 0.15235 0.12465 0.06723 0.42588 23 3PY 0.23789 0.24307 -0.15516 0.14037 -0.31834 24 3PZ -0.04000 0.10684 -0.12468 0.29793 0.51340 25 4XX 0.02423 -0.00655 -0.00114 -0.00941 0.02254 26 4YY -0.04821 0.01000 0.03579 -0.02185 -0.06171 27 4ZZ 0.00357 -0.00299 0.00882 0.03360 -0.00148 28 4XY 0.01059 -0.00401 0.01020 0.03078 0.00317 29 4XZ -0.00444 0.00198 0.02133 0.04189 -0.03485 30 4YZ -0.00396 -0.00487 0.02108 0.01772 0.00894 31 3 C 1S 0.01107 0.00803 0.00088 -0.00430 0.01562 32 2S 0.05296 -0.05977 -0.04815 -0.03029 -0.04688 33 2PX 0.13077 -0.08880 -0.09580 -0.02906 0.36711 34 2PY 0.08086 -0.08449 -0.13759 -0.04774 0.07465 35 2PZ -0.14776 -0.06404 0.00652 -0.04375 0.02985 36 3S -0.44064 -0.05543 0.22878 -0.14153 -1.05679 37 3PX -0.17318 0.16717 0.05633 0.11777 -0.25314 38 3PY -0.41237 -0.01890 0.31865 -0.15492 -0.73677 39 3PZ 0.45936 -0.06953 -0.00124 0.00374 0.31049 40 4XX 0.01520 -0.00039 -0.01095 -0.01732 -0.00236 41 4YY 0.01845 -0.00191 0.03460 0.04326 -0.00842 42 4ZZ -0.01917 -0.00183 -0.02416 -0.04411 -0.00486 43 4XY -0.00770 0.00446 0.01514 -0.00953 0.00495 44 4XZ -0.00527 -0.00129 0.00481 -0.02842 -0.03308 45 4YZ -0.03814 0.01018 0.01444 -0.00439 -0.02585 46 4 C 1S 0.00216 -0.00611 0.00139 0.00054 0.00224 47 2S -0.12857 0.02535 -0.02707 -0.13410 -0.09948 48 2PX -0.02233 -0.08728 -0.16646 0.22822 0.03828 49 2PY 0.05015 0.06478 -0.09370 -0.15887 0.05160 50 2PZ 0.29376 -0.09667 -0.01507 0.27944 0.17784 51 3S 0.15337 -0.11790 -0.15347 0.09530 0.51743 52 3PX 0.05078 -0.12202 0.18534 -0.29458 -0.26752 53 3PY 0.01669 -0.08908 0.11680 0.22639 0.29001 54 3PZ -0.35080 -0.06235 0.03748 -0.34328 -0.41346 55 4XX 0.00311 0.01225 -0.00165 0.04281 0.00369 56 4YY -0.01095 -0.00870 -0.02276 -0.05145 -0.00306 57 4ZZ -0.01402 -0.01238 0.00783 -0.01877 0.00228 58 4XY 0.01380 -0.00185 0.00787 -0.02440 -0.00093 59 4XZ -0.03096 -0.00299 -0.02112 0.01447 0.00808 60 4YZ 0.00139 -0.00270 -0.03167 -0.01267 0.00488 61 5 C 1S 0.00217 0.00611 0.00136 0.00055 -0.00223 62 2S -0.12861 -0.02527 -0.02696 -0.13384 0.09970 63 2PX -0.02247 0.08680 -0.16646 0.22799 -0.03879 64 2PY -0.05020 0.06485 0.09356 0.15906 0.05094 65 2PZ 0.29392 0.09641 -0.01529 0.27906 -0.17823 66 3S 0.15328 0.11748 -0.15338 0.09423 -0.51727 67 3PX 0.05109 0.12249 0.18486 -0.29368 0.26811 68 3PY -0.01631 -0.08929 -0.11659 -0.22555 0.29095 69 3PZ -0.35084 0.06272 0.03697 -0.34238 0.41413 70 4XX 0.00312 -0.01228 -0.00159 0.04279 -0.00380 71 4YY -0.01094 0.00869 -0.02280 -0.05143 0.00323 72 4ZZ -0.01403 0.01241 0.00781 -0.01875 -0.00224 73 4XY -0.01379 -0.00187 -0.00786 0.02439 -0.00101 74 4XZ -0.03095 0.00294 -0.02115 0.01452 -0.00813 75 4YZ -0.00139 -0.00270 0.03166 0.01266 0.00483 76 6 C 1S 0.01104 -0.00802 0.00092 -0.00433 -0.01566 77 2S 0.05311 0.05982 -0.04838 -0.03007 0.04680 78 2PX 0.13079 0.08852 -0.09586 -0.02995 -0.36698 79 2PY -0.08091 -0.08441 0.13775 0.04785 0.07448 80 2PZ -0.14777 0.06418 0.00619 -0.04367 -0.02981 81 3S -0.44014 0.05573 0.22842 -0.13881 1.05739 82 3PX -0.17383 -0.16710 0.05639 0.11821 0.25255 83 3PY 0.41191 -0.01936 -0.31813 0.15313 -0.73700 84 3PZ 0.45923 0.06948 -0.00153 0.00257 -0.31093 85 4XX 0.01520 0.00040 -0.01096 -0.01732 0.00243 86 4YY 0.01845 0.00190 0.03461 0.04329 0.00826 87 4ZZ -0.01917 0.00185 -0.02419 -0.04408 0.00493 88 4XY 0.00770 0.00444 -0.01516 0.00957 0.00487 89 4XZ -0.00524 0.00134 0.00480 -0.02831 0.03306 90 4YZ 0.03816 0.01013 -0.01443 0.00436 -0.02582 91 7 H 1S 0.03040 0.03212 0.14824 0.18514 -0.10043 92 2S -0.13309 -0.05497 0.02599 -0.24951 -0.22648 93 8 H 1S -0.03627 0.00593 0.12866 0.23634 -0.16707 94 2S -0.04934 0.12696 -0.07785 -0.06117 0.13171 95 9 H 1S -0.03625 -0.00597 0.12868 0.23675 0.16646 96 2S -0.04963 -0.12695 -0.07743 -0.06151 -0.13154 97 10 H 1S 0.03041 -0.03212 0.14831 0.18542 0.09965 98 2S -0.13300 0.05517 0.02572 -0.24895 0.22712 99 11 H 1S 0.08770 0.00014 0.14802 0.00303 0.06008 100 2S -0.06857 0.01376 -0.03734 0.01883 0.04747 101 12 H 1S -0.03426 -0.03284 -0.00653 0.21357 -0.07887 102 2S -0.03307 -0.20105 0.04968 -0.06958 -0.20093 103 13 H 1S 0.08772 0.00003 0.14798 0.00301 -0.06013 104 2S -0.06846 -0.01373 -0.03735 0.01865 -0.04753 105 14 H 1S -0.03425 0.03266 -0.00663 0.21369 0.07828 106 2S -0.03308 0.20125 0.04940 -0.06897 0.20121 107 15 C 1S -0.00228 -0.04531 -0.01505 0.01009 -0.01367 108 2S 0.00033 0.08361 -0.11194 -0.16012 -0.00891 109 2PX 0.34216 -0.10819 -0.09990 -0.23060 0.42514 110 2PY -0.00761 0.20175 -0.22824 0.06851 -0.08609 111 2PZ -0.17973 0.03270 0.00600 -0.05519 0.02695 112 3S -0.03618 0.71940 -0.16666 0.19859 0.36011 113 3PX -0.50868 0.58353 0.33282 0.34398 -0.92251 114 3PY 0.06446 0.45037 0.52526 -0.05419 0.13230 115 3PZ 0.20754 0.16116 0.07904 0.13594 0.12789 116 4XX -0.02194 0.01114 -0.00977 -0.00245 -0.01404 117 4YY -0.00034 -0.02734 -0.03337 -0.01392 0.00958 118 4ZZ 0.01072 0.01093 0.01440 0.01074 -0.02349 119 4XY 0.02456 -0.01221 -0.03407 -0.03321 -0.00598 120 4XZ -0.00260 -0.01403 -0.02241 -0.00150 -0.02437 121 4YZ 0.02620 -0.01558 0.00059 0.00192 0.00141 122 16 O 1S -0.00395 0.00597 0.00236 -0.00156 0.00236 123 2S -0.07644 -0.11409 -0.14403 0.08072 -0.04495 124 2PX 0.10729 -0.01027 -0.01017 -0.07978 0.07914 125 2PY -0.08921 -0.20207 -0.12414 0.05888 -0.12310 126 2PZ -0.09549 -0.03843 -0.09494 0.00185 0.03255 127 3S 0.34602 0.38400 0.52292 -0.30842 0.39321 128 3PX 0.01695 0.23568 0.02530 0.05684 0.07559 129 3PY 0.11045 0.05879 0.14237 -0.06670 0.07927 130 3PZ -0.13743 0.25045 0.00861 0.05769 -0.03439 131 4XX -0.02388 -0.02193 -0.04100 0.00812 0.00405 132 4YY -0.00681 -0.00459 -0.00178 0.02088 -0.00610 133 4ZZ -0.02254 -0.02591 -0.04448 0.01560 0.00864 134 4XY -0.01360 0.05683 0.01544 0.00883 0.00470 135 4XZ 0.01838 0.01737 0.01104 -0.03143 0.04765 136 4YZ -0.00294 0.05000 0.02377 0.00735 -0.00644 137 17 C 1S -0.00430 -0.00001 -0.02087 0.00999 -0.00001 138 2S -0.00620 0.00013 0.19048 -0.05751 0.00005 139 2PX 0.07751 -0.00020 -0.27720 0.04110 -0.00014 140 2PY -0.00002 -0.85984 0.00073 -0.00059 -0.21166 141 2PZ -0.30457 -0.00047 -0.41903 0.01492 -0.00010 142 3S -0.03781 -0.00019 -0.25251 0.02298 0.00000 143 3PX -0.24302 0.00058 0.77559 0.08560 0.00024 144 3PY 0.00006 1.53151 -0.00141 0.00114 0.44588 145 3PZ 0.60689 0.00132 1.23893 -0.03899 0.00033 146 4XX 0.02953 0.00002 0.02568 -0.00335 0.00000 147 4YY -0.02038 0.00000 -0.03444 -0.00818 0.00001 148 4ZZ -0.03647 -0.00005 -0.03379 0.01795 -0.00003 149 4XY 0.00000 -0.04092 0.00002 -0.00004 -0.02137 150 4XZ -0.01452 0.00001 0.02982 0.02052 -0.00001 151 4YZ 0.00000 -0.03905 0.00003 -0.00004 -0.01821 152 18 C 1S -0.00225 0.04528 -0.01511 0.01017 0.01364 153 2S 0.00012 -0.08370 -0.11181 -0.15998 0.00905 154 2PX 0.34206 0.10809 -0.09999 -0.23150 -0.42477 155 2PY 0.00762 0.20200 0.22808 -0.06827 -0.08587 156 2PZ -0.17971 -0.03264 0.00597 -0.05528 -0.02699 157 3S -0.03619 -0.71955 -0.16531 0.19680 -0.36031 158 3PX -0.50905 -0.58316 0.33349 0.34550 0.92221 159 3PY -0.06411 0.44994 -0.52619 0.05461 0.13217 160 3PZ 0.20760 -0.16082 0.07958 0.13545 -0.12806 161 4XX -0.02193 -0.01115 -0.00976 -0.00243 0.01406 162 4YY -0.00034 0.02733 -0.03338 -0.01387 -0.00959 163 4ZZ 0.01071 -0.01093 0.01441 0.01078 0.02345 164 4XY -0.02456 -0.01217 0.03411 0.03319 -0.00604 165 4XZ -0.00262 0.01399 -0.02240 -0.00141 0.02435 166 4YZ -0.02621 -0.01554 -0.00060 -0.00195 0.00144 167 19 H 1S -0.11604 -0.00027 -0.32322 0.04181 -0.00012 168 2S -0.17732 -0.00040 -0.43423 0.05882 -0.00014 169 20 H 1S 0.12786 -0.00007 -0.11608 -0.05469 -0.00001 170 2S 0.13106 -0.00003 -0.08771 -0.05258 -0.00004 171 21 O 1S -0.00396 -0.00597 0.00237 -0.00157 -0.00235 172 2S -0.07638 0.11385 -0.14415 0.08096 0.04469 173 2PX 0.10727 0.01031 -0.01019 -0.07994 -0.07902 174 2PY 0.08918 -0.20199 0.12449 -0.05929 -0.12302 175 2PZ -0.09553 0.03816 -0.09496 0.00180 -0.03266 176 3S 0.34592 -0.38317 0.52331 -0.30955 -0.39252 177 3PX 0.01688 -0.23564 0.02571 0.05645 -0.07561 178 3PY -0.11040 0.05865 -0.14243 0.06688 0.07911 179 3PZ -0.13756 -0.25041 0.00888 0.05753 0.03441 180 4XX -0.02387 0.02187 -0.04102 0.00816 -0.00411 181 4YY -0.00681 0.00452 -0.00175 0.02091 0.00605 182 4ZZ -0.02254 0.02587 -0.04452 0.01561 -0.00869 183 4XY 0.01360 0.05682 -0.01553 -0.00876 0.00472 184 4XZ 0.01836 -0.01733 0.01105 -0.03153 -0.04760 185 4YZ 0.00295 0.04996 -0.02382 -0.00732 -0.00642 186 22 H 1S 0.12265 0.12192 -0.05987 0.05661 0.00672 187 2S 0.02868 -0.31993 0.32809 0.07995 0.00040 188 23 H 1S 0.12251 -0.12216 -0.05984 0.05638 -0.00701 189 2S 0.02881 0.32048 0.32774 0.08039 -0.00064 76 77 78 79 80 V V V V V Eigenvalues -- 0.57467 0.60550 0.61899 0.63678 0.64622 1 1 C 1S 0.02100 0.01794 -0.01738 -0.01112 -0.03916 2 2S -0.03455 -0.14877 -0.14831 -0.11216 0.04577 3 2PX -0.18521 0.04450 0.42900 -0.27133 -0.13771 4 2PY -0.29142 -0.07022 0.02745 0.09808 -0.18176 5 2PZ -0.12659 -0.25542 -0.19865 0.24740 0.08261 6 3S -0.07817 0.22882 0.43124 0.60664 0.16778 7 3PX 0.17173 -0.11899 -0.42041 0.56398 0.44299 8 3PY 0.32807 -0.28711 0.08094 -0.17927 0.07366 9 3PZ 0.00112 0.07510 0.19040 -0.01081 0.16171 10 4XX -0.00110 0.00500 -0.00280 -0.03401 -0.02020 11 4YY 0.03073 -0.00893 -0.01518 -0.02861 -0.04150 12 4ZZ -0.00806 -0.00467 -0.03591 0.04573 0.02856 13 4XY 0.01557 0.00199 -0.00166 0.04488 -0.01284 14 4XZ 0.01314 0.01797 -0.04544 -0.00030 -0.02525 15 4YZ 0.02102 0.00069 0.04355 0.01251 -0.00429 16 2 C 1S 0.02106 -0.01790 -0.01745 -0.01105 0.03920 17 2S -0.03464 0.14905 -0.14801 -0.11189 -0.04542 18 2PX -0.18539 -0.04488 0.42885 -0.27071 0.13885 19 2PY 0.29134 -0.07001 -0.02752 -0.09879 -0.18129 20 2PZ -0.12650 0.25517 -0.19809 0.24750 -0.08365 21 3S -0.07937 -0.23042 0.43133 0.60566 -0.16960 22 3PX 0.17082 0.11893 -0.41964 0.56278 -0.44523 23 3PY -0.32761 -0.28726 -0.08159 0.17840 0.07287 24 3PZ 0.00015 -0.07534 0.19057 -0.01096 -0.16165 25 4XX -0.00112 -0.00498 -0.00283 -0.03398 0.02030 26 4YY 0.03079 0.00898 -0.01518 -0.02844 0.04163 27 4ZZ -0.00806 0.00468 -0.03590 0.04565 -0.02874 28 4XY -0.01556 0.00207 0.00168 -0.04492 -0.01270 29 4XZ 0.01318 -0.01789 -0.04552 -0.00029 0.02525 30 4YZ -0.02102 0.00079 -0.04353 -0.01253 -0.00428 31 3 C 1S -0.04636 0.02619 0.01411 0.01258 0.00100 32 2S 0.03247 0.00656 -0.11810 0.11263 -0.02847 33 2PX 0.12984 -0.04979 -0.03082 -0.15883 -0.00063 34 2PY 0.12523 -0.10285 0.01957 0.20478 0.01446 35 2PZ -0.07616 0.18474 0.06738 0.17099 -0.47634 36 3S -0.15174 0.31917 0.20927 -0.69110 0.47177 37 3PX -0.44482 0.45014 0.23838 0.33692 -0.07762 38 3PY 0.00264 0.30668 -0.18127 -1.03631 0.25436 39 3PZ 0.00211 0.14135 0.02331 -0.00333 0.67625 40 4XX 0.02053 -0.02117 0.01120 0.04989 -0.01352 41 4YY -0.03100 0.03329 -0.04552 -0.02827 0.01774 42 4ZZ -0.03577 0.02667 0.03477 -0.00280 -0.00486 43 4XY 0.04086 -0.02576 0.01113 -0.02043 0.02183 44 4XZ -0.05643 0.04830 0.02312 -0.01899 0.01278 45 4YZ -0.01872 0.03571 -0.00856 0.02277 -0.00159 46 4 C 1S 0.01559 0.00151 -0.00880 -0.00153 -0.03159 47 2S -0.10472 0.10796 -0.00448 -0.02636 0.29246 48 2PX -0.04315 -0.08071 -0.12325 0.16163 -0.07591 49 2PY 0.31563 -0.01009 -0.18197 -0.23133 0.42776 50 2PZ 0.29899 -0.36419 -0.02972 0.13710 -0.04017 51 3S 0.32126 -0.41301 -0.11766 -0.07622 -1.22633 52 3PX 0.14522 0.16702 0.14375 -0.36659 0.21158 53 3PY -0.46838 0.09172 0.31533 0.59656 -0.97556 54 3PZ -0.31333 0.99091 0.10494 -0.48049 0.28533 55 4XX -0.01737 -0.02036 0.00490 0.04334 0.03412 56 4YY 0.03126 0.00705 -0.02411 -0.05762 -0.04427 57 4ZZ -0.00012 0.01718 0.00445 0.00668 -0.00148 58 4XY 0.01913 -0.00254 0.01482 0.00272 -0.00477 59 4XZ -0.00448 0.01022 -0.02305 -0.00631 -0.02429 60 4YZ 0.00808 0.00235 0.02784 0.05112 -0.02142 61 5 C 1S 0.01557 -0.00148 -0.00882 -0.00142 0.03159 62 2S -0.10461 -0.10798 -0.00446 -0.02758 -0.29246 63 2PX -0.04330 0.08073 -0.12324 0.16176 0.07508 64 2PY -0.31598 -0.01105 0.18171 0.23274 0.42704 65 2PZ 0.29890 0.36428 -0.02901 0.13796 0.04004 66 3S 0.32123 0.41354 -0.11785 -0.07142 1.22658 67 3PX 0.14516 -0.16670 0.14349 -0.36687 -0.20974 68 3PY 0.46809 0.09371 -0.31431 -0.59928 -0.97359 69 3PZ -0.31324 -0.99080 0.10311 -0.48356 -0.28417 70 4XX -0.01734 0.02031 0.00498 0.04324 -0.03429 71 4YY 0.03125 -0.00691 -0.02414 -0.05746 0.04444 72 4ZZ -0.00013 -0.01722 0.00439 0.00663 0.00147 73 4XY -0.01913 -0.00251 -0.01481 -0.00273 -0.00480 74 4XZ -0.00449 -0.01011 -0.02310 -0.00622 0.02425 75 4YZ -0.00807 0.00246 -0.02783 -0.05120 -0.02126 76 6 C 1S -0.04631 -0.02625 0.01406 0.01251 -0.00106 77 2S 0.03245 -0.00642 -0.11808 0.11288 0.02803 78 2PX 0.13025 0.05023 -0.03074 -0.15882 0.00115 79 2PY -0.12514 -0.10252 -0.01981 -0.20506 0.01494 80 2PZ -0.07625 -0.18512 0.06658 0.17213 0.47577 81 3S -0.15330 -0.31895 0.20923 -0.69302 -0.46912 82 3PX -0.44468 -0.45133 0.23727 0.33611 0.07666 83 3PY -0.00177 0.30510 0.18144 1.03751 0.25094 84 3PZ 0.00303 -0.14159 0.02334 -0.00570 -0.67612 85 4XX 0.02051 0.02108 0.01123 0.04997 0.01338 86 4YY -0.03096 -0.03317 -0.04556 -0.02837 -0.01769 87 4ZZ -0.03576 -0.02673 0.03472 -0.00282 0.00488 88 4XY -0.04085 -0.02577 -0.01122 0.02042 0.02172 89 4XZ -0.05641 -0.04834 0.02304 -0.01913 -0.01272 90 4YZ 0.01875 0.03575 0.00859 -0.02275 -0.00150 91 7 H 1S -0.26025 0.16294 -0.12923 -0.07967 0.00920 92 2S 0.09730 0.03116 0.00548 -0.40112 0.06703 93 8 H 1S -0.00321 -0.05333 -0.27759 -0.11944 0.11457 94 2S 0.00394 0.07025 0.03222 0.19730 -0.16080 95 9 H 1S -0.00339 0.05401 -0.27736 -0.11968 -0.11435 96 2S 0.00435 -0.07057 0.03187 0.19756 0.16003 97 10 H 1S -0.26016 -0.16265 -0.12949 -0.08005 -0.00911 98 2S 0.09695 -0.03070 0.00557 -0.40128 -0.06552 99 11 H 1S 0.00575 0.01137 -0.00399 0.05505 0.05701 100 2S 0.00858 0.07785 -0.00861 0.14588 0.21589 101 12 H 1S -0.05607 0.05973 -0.12194 0.10634 0.06720 102 2S -0.02789 -0.00394 0.00004 0.20549 0.19044 103 13 H 1S 0.00579 -0.01149 -0.00398 0.05489 -0.05712 104 2S 0.00866 -0.07798 -0.00850 0.14487 -0.21630 105 14 H 1S -0.05617 -0.05961 -0.12200 0.10605 -0.06772 106 2S -0.02818 0.00381 0.00000 0.20488 -0.19128 107 15 C 1S -0.00241 0.01398 -0.01290 -0.00387 0.00895 108 2S -0.28986 0.27518 -0.23718 -0.07772 -0.12474 109 2PX -0.11168 0.24781 -0.18016 0.02038 0.06868 110 2PY 0.04310 -0.27931 -0.04560 0.14310 -0.18583 111 2PZ -0.11422 0.21647 -0.04795 -0.09243 0.10017 112 3S 0.55229 -0.71488 0.26806 0.48651 0.74092 113 3PX 0.21166 -0.65946 0.21874 0.03767 -0.31451 114 3PY -0.12547 0.40092 0.13090 -0.45076 0.84690 115 3PZ 0.20967 -0.55827 0.02845 0.04667 0.10676 116 4XX 0.01662 -0.02731 -0.02979 0.02360 -0.04153 117 4YY -0.03312 0.05325 -0.03417 0.01502 0.03350 118 4ZZ -0.00420 -0.00779 0.00770 -0.03251 -0.00366 119 4XY -0.00820 0.00263 -0.02017 -0.00424 -0.00330 120 4XZ -0.01689 0.00071 -0.01728 0.00247 0.00240 121 4YZ -0.03499 0.00648 -0.03069 -0.05267 0.00886 122 16 O 1S 0.00409 -0.00690 0.00144 0.00693 -0.00343 123 2S -0.00990 0.01811 -0.07142 -0.07643 0.04186 124 2PX -0.05591 0.08015 0.02009 0.02235 0.02438 125 2PY 0.08121 -0.12715 0.08260 0.14736 -0.03790 126 2PZ -0.03657 0.04698 -0.08760 -0.02396 -0.04099 127 3S -0.19045 0.50373 0.06086 -0.08138 0.04233 128 3PX 0.09444 -0.18598 0.00211 0.06844 -0.04870 129 3PY -0.05431 0.09678 -0.05580 -0.04558 -0.03656 130 3PZ 0.09105 -0.12723 0.01940 0.05519 -0.04688 131 4XX -0.02204 0.04664 -0.02066 -0.03128 0.03346 132 4YY 0.00081 -0.00579 -0.02448 -0.02901 0.00039 133 4ZZ 0.00311 0.00778 -0.02401 -0.01836 0.00355 134 4XY 0.01179 -0.01931 0.01039 0.01825 -0.00147 135 4XZ -0.03321 0.06067 -0.02433 -0.00950 0.01230 136 4YZ 0.00504 -0.01504 0.01273 0.00403 -0.00316 137 17 C 1S 0.00467 0.00000 -0.00418 -0.00218 0.00000 138 2S -0.06297 0.00010 -0.06888 -0.07580 0.00002 139 2PX -0.04748 -0.00010 0.01914 0.02634 -0.00004 140 2PY 0.00013 -0.01229 0.00014 0.00011 -0.00272 141 2PZ 0.01039 0.00023 -0.12374 -0.03514 -0.00001 142 3S 0.08101 -0.00018 0.22551 0.14308 0.00003 143 3PX 0.32462 0.00011 0.14540 -0.01457 0.00021 144 3PY -0.00032 -0.02461 -0.00039 -0.00044 -0.07900 145 3PZ 0.07592 -0.00073 0.54223 0.14790 0.00013 146 4XX 0.00807 -0.00001 0.01860 -0.00697 0.00002 147 4YY -0.00965 -0.00001 0.00152 0.02447 -0.00006 148 4ZZ 0.00179 0.00004 -0.02912 -0.02349 0.00002 149 4XY 0.00001 -0.02350 -0.00002 -0.00004 -0.01405 150 4XZ 0.02425 -0.00003 0.03070 0.01743 0.00000 151 4YZ 0.00001 -0.01306 0.00000 0.00002 0.00501 152 18 C 1S -0.00240 -0.01396 -0.01293 -0.00396 -0.00895 153 2S -0.28983 -0.27483 -0.23770 -0.07759 0.12457 154 2PX -0.11121 -0.24784 -0.18045 0.01990 -0.06902 155 2PY -0.04253 -0.27908 0.04549 -0.14439 -0.18514 156 2PZ -0.11407 -0.21633 -0.04829 -0.09290 -0.09999 157 3S 0.55288 0.71423 0.27049 0.48512 -0.74233 158 3PX 0.21074 0.65947 0.21981 0.03970 0.31498 159 3PY 0.12448 0.40029 -0.13173 0.45435 0.84496 160 3PZ 0.20987 0.55847 0.02981 0.04677 -0.10646 161 4XX 0.01659 0.02738 -0.02978 0.02380 0.04142 162 4YY -0.03305 -0.05324 -0.03421 0.01474 -0.03362 163 4ZZ -0.00420 0.00781 0.00772 -0.03243 0.00379 164 4XY 0.00821 0.00258 0.02018 0.00423 -0.00332 165 4XZ -0.01692 -0.00071 -0.01727 0.00245 -0.00241 166 4YZ 0.03497 0.00636 0.03066 0.05274 0.00869 167 19 H 1S -0.05594 0.00021 -0.21431 -0.11972 0.00002 168 2S -0.02019 0.00032 -0.26694 -0.05897 -0.00010 169 20 H 1S -0.07805 0.00003 -0.07357 -0.06625 0.00003 170 2S -0.16624 -0.00015 -0.02023 0.04148 -0.00015 171 21 O 1S 0.00409 0.00690 0.00146 0.00696 0.00341 172 2S -0.00994 -0.01790 -0.07147 -0.07673 -0.04174 173 2PX -0.05577 -0.08036 0.02002 0.02219 -0.02447 174 2PY -0.08101 -0.12684 -0.08267 -0.14757 -0.03745 175 2PZ -0.03655 -0.04681 -0.08777 -0.02392 0.04093 176 3S -0.18989 -0.50400 0.06018 -0.08184 -0.04199 177 3PX 0.09447 0.18600 0.00250 0.06893 0.04851 178 3PY 0.05419 0.09670 0.05601 0.04550 -0.03664 179 3PZ 0.09103 0.12728 0.01968 0.05567 0.04676 180 4XX -0.02201 -0.04659 -0.02072 -0.03149 -0.03340 181 4YY 0.00079 0.00588 -0.02447 -0.02901 -0.00033 182 4ZZ 0.00312 -0.00771 -0.02403 -0.01841 -0.00353 183 4XY -0.01178 -0.01924 -0.01044 -0.01827 -0.00140 184 4XZ -0.03313 -0.06065 -0.02441 -0.00963 -0.01231 185 4YZ -0.00504 -0.01501 -0.01276 -0.00407 -0.00315 186 22 H 1S -0.08869 -0.09477 -0.13794 -0.23000 -0.17924 187 2S 0.03330 0.04662 0.10755 -0.18041 -0.27157 188 23 H 1S -0.08883 0.09534 -0.13799 -0.22911 0.17984 189 2S 0.03308 -0.04661 0.10703 -0.17961 0.27251 81 82 83 84 85 V V V V V Eigenvalues -- 0.67782 0.68827 0.70862 0.72264 0.74506 1 1 C 1S 0.04736 -0.03151 0.02878 0.01461 0.02473 2 2S -0.13012 -0.06945 0.15331 0.09959 -0.14584 3 2PX -0.40773 -0.30388 0.06733 -0.09277 0.28348 4 2PY 0.22616 -0.12056 -0.23319 -0.10845 0.08131 5 2PZ 0.25054 0.10111 -0.20143 0.02083 -0.25050 6 3S 0.60473 0.39527 0.38298 0.45512 0.30191 7 3PX 0.75289 0.70126 -0.01525 0.38483 -0.83339 8 3PY -0.36800 -0.23633 0.36797 0.26802 -0.05486 9 3PZ -0.37898 0.02785 0.48197 -0.01635 0.47818 10 4XX -0.01682 -0.01272 0.02252 0.01211 -0.00158 11 4YY 0.04801 -0.01643 0.03850 0.02658 0.01474 12 4ZZ 0.01951 -0.00297 0.00617 0.00012 -0.01594 13 4XY -0.00141 0.00881 0.02996 0.03890 0.01243 14 4XZ 0.05013 -0.03018 0.06045 0.03089 0.00984 15 4YZ 0.00649 0.00995 0.03258 0.01909 0.00715 16 2 C 1S -0.04735 0.03152 0.02875 0.01462 -0.02475 17 2S 0.13021 0.06951 0.15338 0.09958 0.14603 18 2PX 0.40776 0.30397 0.06749 -0.09305 -0.28337 19 2PY 0.22614 -0.12054 0.23315 0.10827 0.08124 20 2PZ -0.25053 -0.10128 -0.20133 0.02118 0.25055 21 3S -0.60527 -0.39498 0.38272 0.45527 -0.30254 22 3PX -0.75300 -0.70129 -0.01528 0.38553 0.83317 23 3PY -0.36782 -0.23628 -0.36824 -0.26811 -0.05468 24 3PZ 0.37868 -0.02768 0.48205 -0.01672 -0.47828 25 4XX 0.01683 0.01273 0.02248 0.01208 0.00159 26 4YY -0.04800 0.01642 0.03853 0.02663 -0.01475 27 4ZZ -0.01951 0.00298 0.00617 0.00012 0.01594 28 4XY -0.00142 0.00880 -0.02997 -0.03890 0.01242 29 4XZ -0.05011 0.03021 0.06040 0.03087 -0.00984 30 4YZ 0.00653 0.00993 -0.03258 -0.01909 0.00718 31 3 C 1S 0.01486 0.00376 -0.02265 0.00055 -0.00013 32 2S -0.23454 0.07686 0.27912 -0.10590 -0.09717 33 2PX 0.16715 -0.00407 -0.35152 0.08754 0.33247 34 2PY -0.17323 0.16995 0.27901 0.09138 0.05524 35 2PZ 0.05633 -0.02914 0.08515 -0.63556 -0.09439 36 3S 0.99619 0.06975 -0.63948 0.41414 0.02810 37 3PX 0.01015 0.15733 0.92111 0.16715 -0.61423 38 3PY 0.64720 -0.28613 -0.59570 -0.21435 -0.14407 39 3PZ -0.15892 0.00442 -0.17926 1.56117 0.17482 40 4XX -0.03996 -0.00719 -0.00257 -0.00473 0.00578 41 4YY 0.01359 0.02144 -0.01190 -0.04212 0.01847 42 4ZZ 0.03019 -0.01239 0.00403 0.03003 -0.03233 43 4XY 0.00462 -0.00978 -0.00074 0.01692 0.01525 44 4XZ 0.02745 0.02298 -0.02026 -0.00635 -0.00071 45 4YZ -0.00318 -0.03626 0.00774 0.01621 -0.01003 46 4 C 1S -0.00797 0.02504 0.00226 -0.02535 0.00466 47 2S 0.16492 -0.26119 0.04196 0.13683 -0.02134 48 2PX -0.08392 -0.04494 0.07858 -0.04920 -0.09253 49 2PY 0.01273 -0.47090 0.02307 -0.30059 -0.00050 50 2PZ -0.26585 0.15543 0.15196 -0.15038 0.06781 51 3S -0.56617 0.90138 -0.05251 -1.05371 -0.01676 52 3PX 0.25742 -0.05400 -0.28993 0.18041 0.25462 53 3PY -0.32709 1.37162 0.12566 0.70333 -0.00594 54 3PZ 0.93243 -0.65027 -0.37058 0.49615 -0.28472 55 4XX -0.00531 -0.01001 0.01133 0.03569 0.00351 56 4YY 0.00158 0.04253 -0.00394 -0.01062 0.00007 57 4ZZ 0.00689 -0.02920 0.00002 -0.05458 0.00042 58 4XY -0.00208 -0.00174 -0.01251 -0.03227 -0.00038 59 4XZ 0.00642 -0.01828 0.01280 -0.00436 -0.01382 60 4YZ 0.00105 0.00026 0.04778 -0.00451 -0.00439 61 5 C 1S 0.00797 -0.02504 0.00227 -0.02534 -0.00464 62 2S -0.16492 0.26118 0.04186 0.13678 0.02139 63 2PX 0.08382 0.04487 0.07829 -0.04921 0.09236 64 2PY 0.01253 -0.47082 -0.02294 0.30076 -0.00074 65 2PZ 0.26586 -0.15545 0.15206 -0.15040 -0.06743 66 3S 0.56614 -0.90159 -0.05203 -1.05348 0.01738 67 3PX -0.25690 0.05408 -0.28934 0.18029 -0.25434 68 3PY -0.32653 1.37124 -0.12598 -0.70360 -0.00552 69 3PZ -0.93246 0.65061 -0.37118 0.49618 0.28381 70 4XX 0.00530 0.01000 0.01132 0.03568 -0.00353 71 4YY -0.00155 -0.04254 -0.00390 -0.01062 -0.00004 72 4ZZ -0.00691 0.02920 0.00000 -0.05456 -0.00039 73 4XY -0.00211 -0.00172 0.01251 0.03226 -0.00038 74 4XZ -0.00640 0.01827 0.01278 -0.00436 0.01386 75 4YZ 0.00108 0.00020 -0.04778 0.00453 -0.00448 76 6 C 1S -0.01487 -0.00377 -0.02266 0.00056 0.00011 77 2S 0.23460 -0.07672 0.27909 -0.10579 0.09753 78 2PX -0.16691 0.00418 -0.35170 0.08729 -0.33209 79 2PY -0.17314 0.16980 -0.27915 -0.09123 0.05506 80 2PZ -0.05663 0.02901 0.08488 -0.63552 0.09474 81 3S -0.99613 -0.07006 -0.63922 0.41417 -0.02872 82 3PX -0.01068 -0.15728 0.92132 0.16710 0.61357 83 3PY 0.64667 -0.28590 0.59601 0.21393 -0.14407 84 3PZ 0.15943 -0.00403 -0.17905 1.56101 -0.17578 85 4XX 0.03994 0.00717 -0.00256 -0.00473 -0.00580 86 4YY -0.01357 -0.02142 -0.01191 -0.04210 -0.01845 87 4ZZ -0.03019 0.01239 0.00402 0.03004 0.03234 88 4XY 0.00461 -0.00977 0.00071 -0.01694 0.01530 89 4XZ -0.02744 -0.02300 -0.02027 -0.00636 0.00075 90 4YZ -0.00317 -0.03627 -0.00773 -0.01623 -0.01002 91 7 H 1S 0.07503 0.18599 -0.04135 -0.09147 0.06894 92 2S 0.09129 -0.10609 -0.21165 -0.00675 -0.08033 93 8 H 1S -0.17484 0.12545 0.08952 0.06724 -0.03628 94 2S 0.06326 -0.34283 0.05952 0.07137 0.11553 95 9 H 1S 0.17497 -0.12537 0.08955 0.06719 0.03619 96 2S -0.06334 0.34283 0.05935 0.07127 -0.11550 97 10 H 1S -0.07500 -0.18602 -0.04138 -0.09148 -0.06888 98 2S -0.09104 0.10604 -0.21177 -0.00679 0.08034 99 11 H 1S 0.09578 -0.16756 -0.02196 -0.21129 -0.01983 100 2S 0.16255 -0.29648 0.20846 0.09537 -0.09567 101 12 H 1S 0.06330 -0.12405 0.06942 0.00656 -0.05902 102 2S 0.17713 -0.30009 0.13147 -0.12677 0.04583 103 13 H 1S -0.09571 0.16744 -0.02205 -0.21149 0.01975 104 2S -0.16260 0.29675 0.20828 0.09553 0.09625 105 14 H 1S -0.06343 0.12411 0.06945 0.00672 0.05913 106 2S -0.17722 0.29987 0.13144 -0.12681 -0.04599 107 15 C 1S -0.00472 0.01032 0.00338 -0.01239 -0.00416 108 2S -0.10667 -0.07444 0.23205 -0.06336 -0.36524 109 2PX -0.28237 -0.04705 0.07006 -0.03552 -0.32940 110 2PY -0.01974 -0.18504 -0.12125 0.03047 -0.46114 111 2PZ 0.11069 0.14644 0.17562 0.11686 0.03578 112 3S 0.44326 0.68070 -0.78811 0.35844 2.12397 113 3PX 0.66018 -0.01166 -0.23629 -0.09987 1.11754 114 3PY 0.14830 0.94803 0.42364 -0.18733 1.35042 115 3PZ -0.13251 -0.18900 -0.46707 -0.11814 0.60306 116 4XX -0.01316 -0.04524 -0.03278 -0.02781 -0.01377 117 4YY 0.00341 0.03739 0.00981 -0.00424 0.06595 118 4ZZ -0.00410 0.01084 0.03339 0.01242 -0.02742 119 4XY -0.00608 -0.00563 0.03990 -0.01214 -0.01783 120 4XZ 0.00769 -0.00539 -0.00982 -0.01250 -0.00409 121 4YZ -0.00172 0.00876 -0.01073 -0.01314 -0.00654 122 16 O 1S 0.00161 -0.00610 -0.01144 0.00190 0.00794 123 2S 0.04466 0.01377 0.01289 0.04077 0.06470 124 2PX -0.09087 0.05780 0.20932 0.05401 -0.09336 125 2PY 0.05283 -0.09922 -0.08884 0.03722 0.02703 126 2PZ 0.06584 -0.10084 -0.09145 -0.00003 0.04745 127 3S -0.31490 0.20146 0.44540 -0.08656 -0.64062 128 3PX 0.05625 -0.09542 -0.28491 0.01502 0.25157 129 3PY -0.07094 0.03259 0.12041 0.00567 -0.15916 130 3PZ 0.02779 0.03724 -0.06582 -0.00613 0.13159 131 4XX 0.00689 0.02825 0.04104 0.02549 0.01192 132 4YY 0.01110 -0.01141 -0.00419 0.00959 -0.00570 133 4ZZ 0.00354 0.00118 -0.01524 0.00682 0.03604 134 4XY 0.00092 0.00319 -0.00485 0.00370 0.02714 135 4XZ -0.01854 0.00536 0.02734 0.00769 -0.02341 136 4YZ 0.01851 0.01236 -0.01356 0.01420 0.04447 137 17 C 1S 0.00000 0.00000 0.01304 0.00775 -0.00001 138 2S 0.00007 -0.00011 0.05466 0.09210 -0.00011 139 2PX 0.00002 0.00008 0.06735 0.07116 0.00014 140 2PY 0.04973 -0.12002 0.00009 0.00007 -0.02840 141 2PZ 0.00003 -0.00018 -0.20820 -0.08730 -0.00014 142 3S -0.00013 0.00020 -0.14536 -0.21437 0.00021 143 3PX -0.00008 -0.00016 -0.39494 -0.27991 -0.00026 144 3PY -0.10937 0.19881 -0.00015 -0.00012 0.15240 145 3PZ 0.00000 0.00042 0.33253 0.18584 0.00046 146 4XX 0.00001 0.00000 0.00366 0.01375 -0.00001 147 4YY 0.00001 -0.00001 -0.00334 0.02460 -0.00002 148 4ZZ -0.00001 -0.00002 0.01096 -0.00908 0.00000 149 4XY 0.01351 -0.01328 0.00001 0.00000 0.01918 150 4XZ 0.00000 0.00000 -0.03945 -0.00756 0.00001 151 4YZ 0.00709 -0.01344 0.00000 0.00001 0.00027 152 18 C 1S 0.00471 -0.01033 0.00339 -0.01238 0.00416 153 2S 0.10664 0.07431 0.23195 -0.06349 0.36521 154 2PX 0.28229 0.04693 0.07007 -0.03548 0.32908 155 2PY -0.01978 -0.18495 0.12131 -0.03042 -0.46112 156 2PZ -0.11053 -0.14639 0.17558 0.11652 -0.03568 157 3S -0.44282 -0.68055 -0.78767 0.35967 -2.12391 158 3PX -0.66024 0.01183 -0.23626 -0.09973 -1.11717 159 3PY 0.14857 0.94795 -0.42418 0.18617 1.35067 160 3PZ 0.13260 0.18926 -0.46728 -0.11714 -0.60284 161 4XX 0.01315 0.04522 -0.03279 -0.02779 0.01371 162 4YY -0.00340 -0.03741 0.00984 -0.00421 -0.06595 163 4ZZ 0.00411 -0.01083 0.03340 0.01243 0.02745 164 4XY -0.00605 -0.00565 -0.03989 0.01214 -0.01779 165 4XZ -0.00769 0.00540 -0.00984 -0.01251 0.00413 166 4YZ -0.00173 0.00875 0.01072 0.01314 -0.00667 167 19 H 1S -0.00005 -0.00005 0.14825 -0.00143 -0.00005 168 2S 0.00003 -0.00023 -0.24818 -0.03823 -0.00031 169 20 H 1S 0.00001 0.00001 0.23400 0.07238 -0.00009 170 2S 0.00006 0.00009 0.23032 0.20862 0.00023 171 21 O 1S -0.00160 0.00610 -0.01144 0.00190 -0.00794 172 2S -0.04461 -0.01385 0.01281 0.04074 -0.06474 173 2PX 0.09084 -0.05775 0.20938 0.05406 0.09330 174 2PY 0.05282 -0.09926 0.08886 -0.03724 0.02710 175 2PZ -0.06580 0.10072 -0.09150 -0.00018 -0.04750 176 3S 0.31472 -0.20137 0.44561 -0.08664 0.64060 177 3PX -0.05614 0.09543 -0.28498 0.01505 -0.25150 178 3PY -0.07092 0.03260 -0.12033 -0.00554 -0.15909 179 3PZ -0.02780 -0.03722 -0.06585 -0.00608 -0.13165 180 4XX -0.00687 -0.02827 0.04102 0.02547 -0.01192 181 4YY -0.01110 0.01139 -0.00424 0.00958 0.00565 182 4ZZ -0.00351 -0.00120 -0.01525 0.00681 -0.03603 183 4XY 0.00091 0.00321 0.00481 -0.00374 0.02715 184 4XZ 0.01855 -0.00537 0.02732 0.00765 0.02341 185 4YZ 0.01848 0.01237 0.01356 -0.01420 0.04449 186 22 H 1S 0.02858 -0.19296 -0.03958 -0.07251 0.06047 187 2S -0.03219 -0.14882 0.08371 -0.04503 -0.48339 188 23 H 1S -0.02863 0.19285 -0.03956 -0.07266 -0.06038 189 2S 0.03228 0.14899 0.08355 -0.04562 0.48328 86 87 88 89 90 V V V V V Eigenvalues -- 0.77135 0.77857 0.80106 0.80765 0.81615 1 1 C 1S 0.01654 0.01283 -0.00322 0.01288 -0.00693 2 2S -0.28364 -0.12351 -0.08876 0.06914 -0.03460 3 2PX -0.02778 -0.05739 -0.01057 0.16209 -0.07187 4 2PY -0.09255 -0.13734 0.44125 -0.08338 0.03896 5 2PZ -0.15401 -0.09337 0.09518 -0.00730 -0.01962 6 3S 0.39093 0.99517 1.14344 -0.09928 0.02445 7 3PX -0.06758 0.24862 0.73681 -0.22735 0.09606 8 3PY 0.27173 0.43942 -1.05595 0.06458 -0.03251 9 3PZ 0.13685 0.33285 0.22719 -0.07135 0.11292 10 4XX 0.00629 0.01619 -0.02275 0.01878 0.00596 11 4YY -0.01748 0.00642 0.06220 0.00394 -0.00387 12 4ZZ -0.01100 -0.01250 -0.03014 -0.00384 -0.01210 13 4XY -0.02105 0.03056 -0.00663 -0.02696 0.01060 14 4XZ 0.00356 0.02101 -0.02094 0.02545 -0.01430 15 4YZ -0.00766 0.04833 -0.01408 -0.02009 0.00787 16 2 C 1S 0.01653 0.01279 0.00313 0.01291 -0.00693 17 2S -0.28336 -0.12317 0.08910 0.06932 -0.03468 18 2PX -0.02796 -0.05718 0.01026 0.16197 -0.07165 19 2PY 0.09339 0.13752 0.44080 0.08525 -0.03957 20 2PZ -0.15391 -0.09346 -0.09475 -0.00770 -0.01961 21 3S 0.38890 0.99405 -1.14393 -0.10275 0.02493 22 3PX -0.06838 0.24786 -0.73624 -0.22945 0.09561 23 3PY -0.27286 -0.43932 -1.05513 -0.06927 0.03414 24 3PZ 0.13550 0.33271 -0.22779 -0.07142 0.11301 25 4XX 0.00635 0.01615 0.02263 0.01890 0.00592 26 4YY -0.01760 0.00644 -0.06215 0.00365 -0.00378 27 4ZZ -0.01095 -0.01248 0.03018 -0.00368 -0.01216 28 4XY 0.02103 -0.03056 -0.00678 0.02692 -0.01059 29 4XZ 0.00357 0.02097 0.02081 0.02560 -0.01436 30 4YZ 0.00762 -0.04833 -0.01421 0.02003 -0.00784 31 3 C 1S -0.00464 0.00187 -0.01843 -0.00527 0.00187 32 2S -0.12132 0.03119 0.14342 0.13249 0.00980 33 2PX -0.28869 -0.32665 -0.34956 0.13649 -0.06870 34 2PY -0.33544 0.07810 0.01426 0.13509 -0.07139 35 2PZ -0.08011 -0.15175 0.14936 -0.02662 0.05654 36 3S 0.06517 -0.43526 -0.14940 0.03583 -0.18878 37 3PX 0.29684 0.85489 0.29239 -0.26613 0.09343 38 3PY 0.73717 -0.45043 0.24613 -0.05051 0.10560 39 3PZ 0.27884 0.61812 -0.85757 0.10390 -0.12710 40 4XX -0.01670 -0.00347 0.00789 -0.01540 -0.01098 41 4YY 0.01878 0.00287 0.03478 0.01804 0.00080 42 4ZZ -0.00559 -0.01342 -0.04318 0.00370 0.01090 43 4XY 0.02097 0.03487 0.02431 -0.01597 -0.00163 44 4XZ -0.03513 -0.00018 0.00742 0.00282 -0.01101 45 4YZ 0.01484 0.01455 0.00001 -0.00176 0.00476 46 4 C 1S -0.00383 -0.00601 0.00298 0.01099 -0.00095 47 2S -0.11393 -0.10504 -0.06604 0.14064 -0.13424 48 2PX 0.09171 0.04723 0.06642 0.01910 -0.22892 49 2PY 0.03255 -0.12750 0.19329 0.03570 0.04440 50 2PZ -0.16195 -0.07121 0.08282 0.01068 -0.01099 51 3S 0.14553 -0.22548 -0.00630 -0.31161 0.37118 52 3PX -0.00562 -0.24972 -0.11079 0.10827 0.27492 53 3PY -0.25554 0.34309 -1.01602 0.10167 -0.18129 54 3PZ 0.57272 0.22859 -0.39412 -0.16725 0.07767 55 4XX -0.02282 -0.00077 -0.02975 0.01941 -0.00007 56 4YY 0.00521 -0.03618 -0.02294 -0.00100 -0.00469 57 4ZZ -0.00114 0.00761 0.04569 0.01044 -0.01621 58 4XY 0.03406 -0.01145 0.00909 0.06604 -0.05634 59 4XZ -0.01161 -0.03423 -0.05474 -0.02058 0.03951 60 4YZ -0.07810 -0.00835 -0.00346 -0.00913 0.00713 61 5 C 1S -0.00384 -0.00604 -0.00300 0.01099 -0.00096 62 2S -0.11384 -0.10488 0.06584 0.14096 -0.13443 63 2PX 0.09222 0.04725 -0.06713 0.01862 -0.22908 64 2PY -0.03243 0.12762 0.19350 -0.03481 -0.04433 65 2PZ -0.16187 -0.07111 -0.08256 0.01025 -0.01109 66 3S 0.14562 -0.22560 0.00615 -0.31237 0.37182 67 3PX -0.00744 -0.24969 0.11139 0.10972 0.27550 68 3PY 0.25456 -0.34419 -1.01649 -0.10575 0.18084 69 3PZ 0.57294 0.22835 0.39386 -0.16453 0.07764 70 4XX -0.02276 -0.00073 0.02973 0.01954 -0.00013 71 4YY 0.00519 -0.03617 0.02295 -0.00090 -0.00469 72 4ZZ -0.00116 0.00754 -0.04576 0.01025 -0.01617 73 4XY -0.03405 0.01146 0.00945 -0.06600 0.05633 74 4XZ -0.01148 -0.03415 0.05492 -0.02042 0.03947 75 4YZ 0.07806 0.00834 -0.00358 0.00909 -0.00710 76 6 C 1S -0.00462 0.00186 0.01845 -0.00521 0.00186 77 2S -0.12122 0.03110 -0.14386 0.13186 0.00976 78 2PX -0.28821 -0.32671 0.34977 0.13809 -0.06901 79 2PY 0.33557 -0.07811 0.01429 -0.13473 0.07113 80 2PZ -0.07995 -0.15210 -0.14936 -0.02724 0.05638 81 3S 0.06395 -0.43548 0.15003 0.03819 -0.18904 82 3PX 0.29726 0.85550 -0.29242 -0.26833 0.09396 83 3PY -0.73693 0.45054 0.24626 0.05005 -0.10481 84 3PZ 0.27909 0.61957 0.85800 0.10763 -0.12671 85 4XX -0.01675 -0.00355 -0.00777 -0.01540 -0.01099 86 4YY 0.01875 0.00285 -0.03492 0.01788 0.00085 87 4ZZ -0.00553 -0.01337 0.04318 0.00390 0.01082 88 4XY -0.02085 -0.03485 0.02431 0.01608 0.00158 89 4XZ -0.03515 -0.00023 -0.00740 0.00285 -0.01101 90 4YZ -0.01482 -0.01456 -0.00001 0.00179 -0.00479 91 7 H 1S -0.06063 -0.02117 -0.06787 0.09860 -0.02452 92 2S 0.31265 -0.20203 0.03395 -0.06833 0.08527 93 8 H 1S 0.16343 -0.04467 -0.06132 0.16758 -0.06407 94 2S -0.21474 0.06383 -0.49658 -0.24910 0.14605 95 9 H 1S 0.16360 -0.04455 0.06040 0.16775 -0.06409 96 2S -0.21408 0.06375 0.49773 -0.24721 0.14564 97 10 H 1S -0.06057 -0.02125 0.06753 0.09885 -0.02452 98 2S 0.31259 -0.20218 -0.03391 -0.06770 0.08469 99 11 H 1S 0.09740 0.00965 -0.23526 0.30293 -0.23613 100 2S -0.45604 -0.21879 0.31084 -0.04645 0.22866 101 12 H 1S -0.17422 -0.06551 0.23417 -0.02134 0.16199 102 2S -0.12455 0.19571 -0.06094 0.13178 -0.43676 103 13 H 1S 0.09788 0.00989 0.23377 0.30388 -0.23637 104 2S -0.45623 -0.21937 -0.30922 -0.04759 0.22863 105 14 H 1S -0.17461 -0.06563 -0.23339 -0.02222 0.16222 106 2S -0.12508 0.19579 0.05972 0.13238 -0.43662 107 15 C 1S -0.00225 0.01591 0.00725 0.00218 0.00564 108 2S 0.06075 -0.02468 -0.07119 0.18548 -0.07742 109 2PX 0.25942 0.19806 -0.03129 0.12436 0.02613 110 2PY 0.07356 -0.09719 -0.32921 0.11250 0.02711 111 2PZ -0.13632 -0.21781 -0.19941 0.27559 -0.05424 112 3S -0.09231 -0.53245 0.92212 0.13100 0.07766 113 3PX -0.20815 -0.31633 0.45679 -0.35368 0.02172 114 3PY -0.20632 0.52014 1.60059 -0.34292 -0.06482 115 3PZ 0.07739 0.28441 0.55066 -0.41815 -0.01828 116 4XX 0.01871 0.00414 -0.02092 -0.02261 -0.01197 117 4YY 0.01882 -0.02151 0.05742 0.03289 -0.00534 118 4ZZ -0.04121 0.02455 -0.00760 0.00441 0.01790 119 4XY -0.03460 0.05038 -0.00384 -0.03336 0.00002 120 4XZ -0.03450 0.04009 -0.00709 0.04218 -0.00445 121 4YZ -0.06525 0.01547 -0.00379 -0.03377 0.00877 122 16 O 1S 0.00763 -0.00463 -0.00319 0.00977 -0.00216 123 2S 0.01519 -0.19651 -0.03760 -0.13156 -0.01779 124 2PX 0.08533 -0.10487 0.08805 -0.16775 -0.05076 125 2PY 0.18635 -0.05667 -0.01244 0.12052 -0.00507 126 2PZ 0.05542 -0.05533 -0.13313 -0.05848 0.09651 127 3S -0.09078 0.45916 0.01520 0.20777 0.02180 128 3PX -0.01514 -0.10098 -0.08745 0.17019 0.12278 129 3PY -0.15719 -0.03164 -0.09947 -0.10336 0.01244 130 3PZ -0.08137 0.04207 0.09183 0.03418 -0.20250 131 4XX 0.01379 -0.04119 -0.00334 0.01735 0.02336 132 4YY -0.02013 -0.05457 -0.04202 -0.08488 -0.00215 133 4ZZ 0.02749 -0.08429 0.00102 -0.03589 -0.04407 134 4XY 0.02879 -0.00829 0.02722 0.02161 0.02756 135 4XZ 0.02724 -0.01584 -0.01327 0.04416 -0.01832 136 4YZ 0.01444 -0.04454 0.00421 0.00446 -0.03409 137 17 C 1S 0.02005 -0.03748 0.00011 -0.04921 0.00015 138 2S 0.13741 -0.16737 -0.00061 0.31135 -0.06373 139 2PX 0.00701 -0.18396 -0.00022 0.26418 0.50884 140 2PY -0.00002 -0.00015 -0.06047 -0.00012 0.00017 141 2PZ -0.10318 0.35409 -0.00032 -0.03353 -0.61859 142 3S -0.21153 0.48794 0.00061 -0.43851 0.08344 143 3PX -0.37728 0.86899 0.00092 -0.72287 -1.00779 144 3PY 0.00010 0.00036 0.10808 0.00028 -0.00039 145 3PZ 0.00426 -0.90727 0.00115 -0.06852 1.24036 146 4XX 0.00662 -0.08748 0.00021 -0.11204 -0.13092 147 4YY 0.07588 -0.03253 -0.00026 0.10601 -0.01012 148 4ZZ -0.00883 0.04595 0.00007 -0.00839 0.13225 149 4XY 0.00002 0.00000 0.00358 0.00001 -0.00001 150 4XZ -0.02813 0.05093 0.00003 -0.00592 0.04035 151 4YZ 0.00003 -0.00002 -0.00151 0.00002 -0.00004 152 18 C 1S -0.00228 0.01594 -0.00727 0.00214 0.00564 153 2S 0.06143 -0.02458 0.07008 0.18562 -0.07766 154 2PX 0.25957 0.19834 0.03012 0.12435 0.02607 155 2PY -0.07454 0.09643 -0.32888 -0.11359 -0.02690 156 2PZ -0.13592 -0.21698 0.19873 0.27593 -0.05436 157 3S -0.09612 -0.53608 -0.92132 0.12886 0.07906 158 3PX -0.20915 -0.31872 -0.45480 -0.35469 0.02227 159 3PY 0.21021 -0.51578 1.59986 0.34792 0.06355 160 3PZ 0.07579 0.28066 -0.54901 -0.41841 -0.01779 161 4XX 0.01879 0.00411 0.02091 -0.02251 -0.01201 162 4YY 0.01861 -0.02166 -0.05758 0.03269 -0.00530 163 4ZZ -0.04115 0.02459 0.00767 0.00444 0.01790 164 4XY 0.03458 -0.05040 -0.00402 0.03334 -0.00001 165 4XZ -0.03442 0.04004 0.00689 0.04222 -0.00445 166 4YZ 0.06528 -0.01551 -0.00403 0.03378 -0.00879 167 19 H 1S 0.08977 -0.01540 0.00065 -0.20547 0.54511 168 2S 0.05613 0.34865 -0.00102 0.12625 -1.34454 169 20 H 1S 0.16166 -0.49166 0.00109 -0.58656 -0.54956 170 2S 0.19986 -0.42871 -0.00130 0.99147 1.36774 171 21 O 1S 0.00764 -0.00465 0.00313 0.00979 -0.00216 172 2S 0.01517 -0.19666 0.03838 -0.13125 -0.01795 173 2PX 0.08517 -0.10476 -0.08729 -0.16822 -0.05062 174 2PY -0.18639 0.05669 -0.01169 -0.12053 0.00500 175 2PZ 0.05560 -0.05525 0.13338 -0.05794 0.09630 176 3S -0.09034 0.46061 -0.01628 0.20683 0.02188 177 3PX -0.01510 -0.10153 0.08679 0.17082 0.12275 178 3PY 0.15696 0.03115 -0.10031 0.10310 -0.01223 179 3PZ -0.08150 0.04189 -0.09204 0.03381 -0.20228 180 4XX 0.01376 -0.04120 0.00336 0.01740 0.02333 181 4YY -0.02003 -0.05460 0.04247 -0.08468 -0.00224 182 4ZZ 0.02744 -0.08435 -0.00087 -0.03583 -0.04408 183 4XY -0.02873 0.00837 0.02731 -0.02155 -0.02759 184 4XZ 0.02727 -0.01580 0.01306 0.04419 -0.01837 185 4YZ -0.01442 0.04460 0.00425 -0.00450 0.03410 186 22 H 1S -0.30926 0.23129 0.01182 -0.05230 0.00854 187 2S 0.27248 0.22348 -0.71839 -0.27175 -0.10715 188 23 H 1S -0.30925 0.23118 -0.01134 -0.05227 0.00842 189 2S 0.27399 0.22635 0.71868 -0.27026 -0.10751 91 92 93 94 95 V V V V V Eigenvalues -- 0.83404 0.85086 0.85167 0.85699 0.88176 1 1 C 1S 0.00940 -0.00998 0.00763 0.02288 0.00110 2 2S -0.15340 -0.03882 -0.04225 -0.15874 0.08692 3 2PX 0.00077 -0.05624 -0.06856 0.25064 0.31415 4 2PY 0.19231 0.31718 0.05087 -0.28289 0.15167 5 2PZ -0.12454 -0.24815 -0.05187 0.43421 0.26374 6 3S 0.63154 1.27773 -0.41443 -0.73842 -1.22362 7 3PX 0.11113 0.59565 0.04693 -0.89854 -1.78546 8 3PY -0.39362 -1.19611 -0.40116 1.69549 -0.88851 9 3PZ 0.93150 0.87319 0.21557 -1.59094 -1.45841 10 4XX -0.01459 -0.01512 0.02769 -0.00926 -0.02755 11 4YY 0.01806 0.05193 -0.02203 -0.05782 0.02149 12 4ZZ 0.00059 -0.01574 -0.01467 0.01054 -0.02323 13 4XY -0.01213 0.01384 0.00309 -0.01480 -0.00588 14 4XZ 0.01104 -0.01850 0.01660 0.01502 -0.03558 15 4YZ -0.02132 0.01379 -0.04425 -0.01475 -0.01002 16 2 C 1S -0.00941 0.00972 0.00798 -0.02287 -0.00128 17 2S 0.15364 0.04000 -0.04121 0.15857 -0.08472 18 2PX -0.00070 0.05796 -0.06629 -0.25097 -0.31717 19 2PY 0.19218 0.31827 -0.04035 -0.28291 0.14953 20 2PZ 0.12455 0.24934 -0.04353 -0.43457 -0.26720 21 3S -0.63132 -1.26421 -0.45563 0.73753 1.21894 22 3PX -0.11067 -0.59598 0.02668 0.89956 1.79309 23 3PY -0.39296 -1.20671 0.36055 1.69612 -0.88373 24 3PZ -0.93107 -0.87842 0.18544 1.59220 1.46698 25 4XX 0.01459 0.01429 0.02812 0.00930 0.02760 26 4YY -0.01806 -0.05128 -0.02376 0.05775 -0.02148 27 4ZZ -0.00055 0.01620 -0.01413 -0.01052 0.02351 28 4XY -0.01217 0.01382 -0.00268 -0.01481 -0.00661 29 4XZ -0.01102 0.01798 0.01720 -0.01499 0.03531 30 4YZ -0.02132 0.01234 0.04464 -0.01463 -0.01054 31 3 C 1S 0.00012 -0.00213 0.00888 -0.00634 0.01052 32 2S -0.01330 -0.03941 0.14076 0.15425 -0.27861 33 2PX 0.04907 -0.05901 -0.05260 -0.06842 -0.19617 34 2PY -0.22084 0.06099 -0.03432 0.09024 0.51511 35 2PZ -0.29126 0.09069 0.05879 0.18280 -0.22564 36 3S 1.19609 0.29130 -0.41543 -1.09144 -0.30393 37 3PX -0.65490 -0.22767 -0.17395 -0.12177 1.26654 38 3PY 0.74362 0.32041 -0.04130 -0.73421 -1.71370 39 3PZ 1.40047 -0.33766 -0.69363 -0.85588 1.52376 40 4XX 0.03216 -0.03417 -0.04419 0.00141 -0.05306 41 4YY -0.02644 0.05113 0.00608 -0.02313 0.04395 42 4ZZ 0.02699 -0.02471 0.06290 0.01667 -0.04057 43 4XY 0.02991 -0.03339 -0.01632 0.01682 0.04384 44 4XZ 0.03652 -0.01244 -0.00976 -0.01259 -0.03128 45 4YZ 0.00241 -0.00586 -0.00901 0.02646 0.06009 46 4 C 1S -0.00193 -0.01260 -0.02714 0.00710 -0.00073 47 2S 0.00042 0.07202 0.23170 -0.07157 -0.08225 48 2PX -0.44130 -0.36023 0.06041 -0.45955 0.05604 49 2PY -0.26713 0.13950 -0.04295 0.08264 -0.14244 50 2PZ -0.18444 0.22567 0.04120 0.17578 -0.27574 51 3S -0.18899 -0.30959 0.35663 0.63306 0.39517 52 3PX 1.74371 1.10213 -0.05585 1.18257 -0.06307 53 3PY 1.15416 -0.56923 -0.33537 -0.54774 1.17322 54 3PZ 1.09211 -0.81969 -0.18088 -0.80071 1.18522 55 4XX -0.01553 0.00055 -0.04892 0.00677 -0.02180 56 4YY 0.02368 -0.00935 0.07734 -0.01172 0.00363 57 4ZZ -0.01845 -0.00300 0.00007 0.01427 0.01230 58 4XY 0.00043 -0.01080 0.00080 -0.01379 -0.00663 59 4XZ -0.05081 0.03013 0.06164 0.05524 -0.00190 60 4YZ -0.00192 0.00084 0.05305 0.00771 -0.04506 61 5 C 1S 0.00193 0.01339 -0.02674 -0.00718 0.00067 62 2S -0.00033 -0.07911 0.22927 0.07211 0.08004 63 2PX 0.44083 0.35852 0.06998 0.46002 -0.05415 64 2PY -0.26716 0.13829 0.04696 0.08284 -0.14309 65 2PZ 0.18450 -0.22672 0.03498 -0.17552 0.27401 66 3S 0.18868 0.29971 0.36759 -0.63191 -0.38758 67 3PX -1.74272 -1.10079 -0.08582 -1.18334 0.06039 68 3PY 1.15397 -0.57926 0.31873 -0.54735 1.17537 69 3PZ -1.09252 0.82418 -0.15838 0.79960 -1.18304 70 4XX 0.01556 0.00089 -0.04894 -0.00688 0.02140 71 4YY -0.02371 0.00700 0.07760 0.01189 -0.00378 72 4ZZ 0.01844 0.00304 0.00020 -0.01428 -0.01210 73 4XY 0.00040 -0.01072 -0.00110 -0.01382 -0.00703 74 4XZ 0.05085 -0.03197 0.06085 -0.05510 0.00193 75 4YZ -0.00198 0.00241 -0.05300 0.00760 -0.04471 76 6 C 1S -0.00011 0.00189 0.00894 0.00638 -0.01044 77 2S 0.01303 0.03528 0.14191 -0.15401 0.27806 78 2PX -0.04903 0.06027 -0.05077 0.06841 0.19621 79 2PY -0.22165 0.05963 0.03557 0.08999 0.51265 80 2PZ 0.29111 -0.09233 0.05653 -0.18268 0.22543 81 3S -1.19509 -0.28012 -0.42626 1.09036 0.30105 82 3PX 0.65588 0.23347 -0.16706 0.12096 -1.26479 83 3PY 0.74580 0.32064 0.05396 -0.73313 -1.70407 84 3PZ -1.39991 0.35813 -0.68499 0.85417 -1.52551 85 4XX -0.03217 0.03545 -0.04320 -0.00153 0.05285 86 4YY 0.02641 -0.05123 0.00450 0.02314 -0.04390 87 4ZZ -0.02700 0.02279 0.06365 -0.01653 0.04046 88 4XY 0.02996 -0.03393 0.01531 0.01688 0.04372 89 4XZ -0.03655 0.01273 -0.00944 0.01256 0.03128 90 4YZ 0.00243 -0.00619 0.00877 0.02645 0.05983 91 7 H 1S -0.19074 0.07103 -0.00299 -0.01918 0.26630 92 2S 0.55666 -0.08503 0.05150 -0.18252 -1.30046 93 8 H 1S -0.03522 0.13556 0.21108 -0.30318 -0.08965 94 2S -0.29136 -0.84127 0.07556 1.54636 0.70102 95 9 H 1S 0.03528 -0.14220 0.20626 0.30357 0.08671 96 2S 0.29188 0.83983 0.10448 -1.54569 -0.68877 97 10 H 1S 0.19098 -0.07072 -0.00489 0.01937 -0.26465 98 2S -0.55801 0.08249 0.05270 0.18169 1.29390 99 11 H 1S -0.02088 0.13671 -0.42739 0.18317 -0.05262 100 2S -0.32962 -0.83099 0.35705 -0.80790 0.41850 101 12 H 1S 0.06693 -0.05924 -0.24740 -0.16870 0.10254 102 2S 0.71066 0.59614 0.02112 0.92450 -0.00018 103 13 H 1S 0.02095 -0.12405 -0.43070 -0.18402 0.05383 104 2S 0.33014 0.81971 0.37947 0.80849 -0.42387 105 14 H 1S -0.06675 0.06648 -0.24588 0.16791 -0.10476 106 2S -0.71113 -0.59634 0.00517 -0.92413 0.00170 107 15 C 1S -0.00944 0.01986 0.01214 0.00846 -0.00131 108 2S 0.00237 -0.17374 -0.06828 -0.00252 -0.15230 109 2PX 0.11281 0.01820 0.06385 -0.00831 0.04063 110 2PY 0.11099 0.31217 -0.01099 -0.08988 0.10949 111 2PZ -0.27714 0.40429 0.05979 -0.04886 0.09168 112 3S -0.09455 -0.68099 0.13755 0.13133 0.42317 113 3PX -0.33116 -0.31142 -0.03449 0.15535 -0.16389 114 3PY -0.25957 -1.57046 -0.02223 0.44406 -0.06665 115 3PZ 0.94847 -1.59637 -0.08701 0.14461 -0.27463 116 4XX -0.01230 -0.03142 0.05498 -0.00776 -0.01051 117 4YY -0.01772 -0.05254 -0.01999 0.01595 -0.01172 118 4ZZ 0.02449 0.02496 0.00149 0.01185 0.00084 119 4XY -0.00340 0.00969 -0.00386 0.00271 0.00515 120 4XZ 0.00230 -0.00139 0.06160 -0.00859 0.00373 121 4YZ 0.00944 0.02523 0.03520 0.00003 0.00168 122 16 O 1S 0.00277 -0.00756 0.00862 -0.00195 0.00074 123 2S -0.06300 -0.09844 -0.23860 0.01320 -0.07103 124 2PX 0.07308 0.03902 -0.14004 0.01817 0.01242 125 2PY 0.03797 -0.04049 0.13347 -0.05501 0.05738 126 2PZ -0.08963 -0.03041 -0.15263 -0.03076 0.00135 127 3S -0.06795 0.48248 0.06302 -0.05649 0.14575 128 3PX 0.05505 -0.19297 0.21156 -0.05129 -0.01460 129 3PY -0.03837 0.20208 -0.30459 0.03242 -0.06355 130 3PZ 0.01756 0.07557 0.07383 0.00789 0.00435 131 4XX -0.01967 -0.01748 -0.09613 0.02171 -0.01262 132 4YY -0.01099 -0.02254 -0.07894 -0.01506 -0.01026 133 4ZZ -0.02505 -0.04085 -0.04437 0.00438 -0.03508 134 4XY 0.00251 -0.03138 -0.05385 -0.00176 0.00598 135 4XZ -0.02309 -0.02318 -0.01683 -0.01216 -0.01089 136 4YZ 0.00133 -0.00334 -0.01166 0.00099 -0.00767 137 17 C 1S -0.00001 0.00046 -0.03077 -0.00003 0.00002 138 2S 0.00018 0.00881 -0.61183 -0.00073 -0.00024 139 2PX 0.00024 -0.00150 0.09566 0.00022 0.00068 140 2PY 0.01383 0.04114 0.00059 0.04281 -0.01436 141 2PZ -0.00010 0.00182 -0.12205 -0.00026 -0.00086 142 3S -0.00051 -0.02002 1.38817 0.00160 0.00051 143 3PX -0.00031 0.00751 -0.48610 -0.00089 -0.00187 144 3PY -0.01028 -0.05895 -0.00081 -0.13199 0.02058 145 3PZ 0.00043 -0.00432 0.27514 0.00065 0.00240 146 4XX -0.00004 -0.00058 0.03712 0.00005 0.00003 147 4YY -0.00001 0.00052 -0.03775 -0.00005 -0.00008 148 4ZZ 0.00004 0.00150 -0.09867 -0.00012 0.00006 149 4XY 0.00144 -0.01422 -0.00019 -0.02100 0.00192 150 4XZ 0.00004 0.00039 -0.02567 -0.00003 -0.00002 151 4YZ 0.01222 -0.01466 -0.00019 -0.00133 0.01702 152 18 C 1S 0.00944 -0.02019 0.01155 -0.00844 0.00128 153 2S -0.00250 0.17582 -0.06329 0.00209 0.15311 154 2PX -0.11303 -0.01979 0.06318 0.00830 -0.04144 155 2PY 0.11077 0.31198 0.02054 -0.09001 0.11040 156 2PZ 0.27748 -0.40625 0.04790 0.04920 -0.09151 157 3S 0.09455 0.67595 0.15858 -0.13005 -0.42491 158 3PX 0.33143 0.31166 -0.02481 -0.15527 0.16574 159 3PY -0.25909 -1.57155 -0.02553 0.44462 -0.06884 160 3PZ -0.94930 1.59842 -0.04002 -0.14496 0.27603 161 4XX 0.01223 0.02980 0.05586 0.00786 0.01077 162 4YY 0.01772 0.05310 -0.01835 -0.01600 0.01169 163 4ZZ -0.02448 -0.02496 0.00070 -0.01185 -0.00087 164 4XY -0.00351 0.00950 0.00412 0.00270 0.00523 165 4XZ -0.00228 -0.00038 0.06157 0.00876 -0.00357 166 4YZ 0.00948 0.02629 -0.03444 -0.00009 0.00164 167 19 H 1S -0.00001 0.00440 -0.28084 -0.00031 0.00037 168 2S -0.00021 0.00408 -0.28525 -0.00055 -0.00233 169 20 H 1S -0.00029 -0.00138 0.08919 0.00016 -0.00002 170 2S 0.00067 0.00276 -0.20694 -0.00001 0.00147 171 21 O 1S -0.00278 0.00730 0.00883 0.00197 -0.00070 172 2S 0.06306 0.10532 -0.23555 -0.01373 0.07109 173 2PX -0.07299 -0.03489 -0.14107 -0.01846 -0.01286 174 2PY 0.03823 -0.03654 -0.13436 -0.05533 0.05734 175 2PZ 0.08965 0.03494 -0.15176 0.03035 -0.00134 176 3S 0.06819 -0.48378 0.04868 0.05648 -0.14690 177 3PX -0.05519 0.18659 0.21700 0.05185 0.01596 178 3PY -0.03883 0.19306 0.31024 0.03308 -0.06272 179 3PZ -0.01761 -0.07776 0.07174 -0.00766 -0.00464 180 4XX 0.01974 0.02027 -0.09552 -0.02195 0.01259 181 4YY 0.01104 0.02486 -0.07830 0.01490 0.01034 182 4ZZ 0.02501 0.04206 -0.04309 -0.00448 0.03514 183 4XY 0.00247 -0.03294 0.05291 -0.00163 0.00603 184 4XZ 0.02308 0.02362 -0.01612 0.01210 0.01087 185 4YZ 0.00135 -0.00365 0.01153 0.00102 -0.00760 186 22 H 1S -0.06189 -0.27610 0.07497 -0.03925 -0.06276 187 2S -0.32819 1.55154 -0.18880 -0.19836 0.28637 188 23 H 1S 0.06193 0.27390 0.08325 0.03954 0.06278 189 2S 0.32766 -1.54481 -0.23504 0.19723 -0.28432 96 97 98 99 100 V V V V V Eigenvalues -- 0.88271 0.88865 0.89391 0.89601 0.91400 1 1 C 1S -0.01909 0.00698 -0.00357 -0.01165 -0.00194 2 2S 0.30736 -0.04921 -0.28987 0.16192 -0.03687 3 2PX -0.27893 0.26761 -0.13138 -0.16109 0.07972 4 2PY 0.22958 0.05841 -0.00366 0.19084 -0.07167 5 2PZ -0.34247 0.20167 -0.08072 -0.29786 0.02121 6 3S -0.62667 0.07718 0.43253 -0.58604 0.38494 7 3PX 0.71243 -0.89033 0.33587 0.50240 -0.04017 8 3PY -0.51931 -0.65150 -0.07597 -0.61516 0.23402 9 3PZ 0.76194 -0.69154 0.29287 0.78899 -0.03068 10 4XX -0.00293 -0.01182 -0.00106 0.05376 0.01172 11 4YY 0.01398 -0.00246 -0.04091 -0.01264 0.00018 12 4ZZ 0.03084 0.00076 0.01246 -0.01264 -0.01953 13 4XY 0.07340 -0.03409 0.00505 0.00800 -0.01979 14 4XZ -0.02756 0.02047 -0.01409 -0.01371 0.00164 15 4YZ 0.05101 -0.03049 0.00717 0.02178 0.02142 16 2 C 1S -0.01910 -0.00694 -0.00358 -0.01163 -0.00195 17 2S 0.30813 0.04919 -0.28959 0.16180 -0.03664 18 2PX -0.27710 -0.26670 -0.13113 -0.16031 0.07967 19 2PY -0.23057 0.05898 0.00342 -0.19121 0.07137 20 2PZ -0.34095 -0.20088 -0.08030 -0.29735 0.02118 21 3S -0.63680 -0.07650 0.42950 -0.58642 0.38531 22 3PX 0.69987 0.88809 0.33324 0.49881 -0.03998 23 3PY 0.52484 -0.65310 0.07712 0.61804 -0.23214 24 3PZ 0.75164 0.68976 0.29040 0.78676 -0.03075 25 4XX -0.00319 0.01190 -0.00113 0.05370 0.01173 26 4YY 0.01423 0.00254 -0.04084 -0.01258 0.00022 27 4ZZ 0.03062 -0.00094 0.01241 -0.01269 -0.01954 28 4XY -0.07345 -0.03388 -0.00511 -0.00796 0.01980 29 4XZ -0.02795 -0.02040 -0.01423 -0.01373 0.00162 30 4YZ -0.05101 -0.03041 -0.00721 -0.02172 -0.02141 31 3 C 1S 0.00374 -0.03412 0.00134 0.01641 0.00183 32 2S 0.01592 0.26991 -0.16253 -0.20078 0.00590 33 2PX 0.07906 -0.07758 -0.10775 -0.11162 0.05791 34 2PY 0.18751 -0.33150 0.14351 0.21846 0.14966 35 2PZ -0.05407 -0.16388 -0.00495 0.04558 -0.03780 36 3S -0.27318 -0.94496 -0.04428 0.12799 0.17270 37 3PX 0.09128 0.69677 0.15331 -0.04119 0.00217 38 3PY -0.67433 0.77920 -0.43981 -0.79070 -0.14639 39 3PZ -0.09156 0.84667 -0.01039 -0.14651 0.41448 40 4XX -0.01378 0.03059 -0.02145 -0.05713 -0.01160 41 4YY 0.01297 -0.08449 0.00184 0.02847 0.03468 42 4ZZ -0.01527 0.05194 -0.01505 -0.00013 -0.02609 43 4XY 0.01310 0.03952 -0.00690 -0.00913 0.00443 44 4XZ 0.01469 -0.00624 -0.03308 -0.03919 0.00481 45 4YZ 0.01730 0.00315 0.02865 0.01165 0.01655 46 4 C 1S -0.00129 -0.00950 -0.00885 -0.00173 0.01763 47 2S -0.19706 0.17622 -0.19537 0.04632 0.02559 48 2PX 0.26582 0.22854 0.10555 -0.47755 -0.18861 49 2PY 0.07238 -0.18621 0.03617 0.04870 0.05450 50 2PZ -0.14273 0.07328 -0.19626 0.05460 -0.09530 51 3S 0.65426 -0.63500 0.56736 0.28219 -0.33970 52 3PX -0.40732 -0.40039 -0.06534 0.92104 0.32234 53 3PY -0.20504 0.82877 -0.08914 -0.12512 0.16938 54 3PZ 0.19499 0.15208 0.20417 -0.22407 0.13462 55 4XX -0.03962 -0.01085 -0.02265 0.01188 0.03189 56 4YY -0.01416 0.02494 -0.02893 0.01538 -0.03346 57 4ZZ 0.02777 -0.00654 0.00728 -0.01053 0.01741 58 4XY 0.03961 0.01203 0.05390 -0.01447 -0.02338 59 4XZ -0.01043 -0.01989 -0.00272 0.07108 -0.00001 60 4YZ -0.03284 0.01948 -0.03756 -0.02788 -0.03081 61 5 C 1S -0.00127 0.00953 -0.00883 -0.00174 0.01764 62 2S -0.19819 -0.17528 -0.19604 0.04650 0.02517 63 2PX 0.26515 -0.23041 0.10467 -0.47741 -0.18868 64 2PY -0.07170 -0.18591 -0.03611 -0.04814 -0.05464 65 2PZ -0.14509 -0.07245 -0.19700 0.05419 -0.09532 66 3S 0.65929 0.63215 0.56966 0.28124 -0.33933 67 3PX -0.40549 0.40323 -0.06290 0.92168 0.32200 68 3PY 0.19758 0.82800 0.08761 0.12196 -0.16900 69 3PZ 0.20433 -0.15310 0.20753 -0.22116 0.13435 70 4XX -0.03974 0.01106 -0.02267 0.01177 0.03198 71 4YY -0.01422 -0.02486 -0.02900 0.01542 -0.03351 72 4ZZ 0.02788 0.00644 0.00732 -0.01047 0.01731 73 4XY -0.03949 0.01234 -0.05384 0.01444 0.02339 74 4XZ -0.01034 0.02002 -0.00264 0.07104 0.00004 75 4YZ 0.03326 0.01933 0.03770 0.02792 0.03078 76 6 C 1S 0.00394 0.03413 0.00142 0.01637 0.00181 77 2S 0.01252 -0.26968 -0.16375 -0.20063 0.00620 78 2PX 0.07753 0.07717 -0.10822 -0.11195 0.05760 79 2PY -0.19300 -0.33088 -0.14562 -0.21841 -0.14919 80 2PZ -0.05539 0.16403 -0.00525 0.04484 -0.03784 81 3S -0.27247 0.94508 -0.04250 0.12655 0.17124 82 3PX 0.10025 -0.69691 0.15533 -0.03861 0.00314 83 3PY 0.69145 0.77775 0.44569 0.79084 0.14491 84 3PZ -0.08108 -0.84609 -0.00750 -0.14209 0.41466 85 4XX -0.01436 -0.03052 -0.02169 -0.05712 -0.01158 86 4YY 0.01363 0.08446 0.00216 0.02843 0.03465 87 4ZZ -0.01576 -0.05188 -0.01526 -0.00013 -0.02609 88 4XY -0.01334 0.03957 0.00691 0.00906 -0.00437 89 4XZ 0.01440 0.00625 -0.03315 -0.03921 0.00475 90 4YZ -0.01778 0.00329 -0.02880 -0.01172 -0.01651 91 7 H 1S 0.15102 -0.31355 0.06840 0.24577 0.17850 92 2S -0.50154 1.04295 -0.36069 -0.76556 -0.26672 93 8 H 1S -0.34204 -0.17275 0.01788 -0.06534 -0.00764 94 2S 1.19443 0.58548 0.18183 0.90352 -0.14144 95 9 H 1S -0.34225 0.17351 0.01789 -0.06569 -0.00748 96 2S 1.19862 -0.58809 0.18243 0.90499 -0.14221 97 10 H 1S 0.15435 0.31317 0.06978 0.24558 0.17825 98 2S -0.51605 -1.04147 -0.36638 -0.76515 -0.26554 99 11 H 1S 0.15348 -0.02212 0.21713 -0.17562 0.17890 100 2S -0.60760 -0.06510 -0.46390 0.65518 0.02611 101 12 H 1S -0.21769 0.19779 -0.17260 0.14787 0.25609 102 2S 0.24403 -0.65436 0.02184 -0.83432 -0.22605 103 13 H 1S 0.15348 0.02086 0.21740 -0.17567 0.17878 104 2S -0.60481 0.06902 -0.46354 0.65525 0.02614 105 14 H 1S -0.21762 -0.19634 -0.17290 0.14843 0.25552 106 2S 0.24691 0.65218 0.02463 -0.83485 -0.22539 107 15 C 1S -0.00817 0.01514 0.00787 0.00522 -0.00178 108 2S 0.29402 -0.27349 -0.58980 -0.05790 0.03136 109 2PX -0.10963 -0.00548 -0.01675 0.12349 0.08531 110 2PY -0.19444 0.00830 0.29698 0.13803 0.03217 111 2PZ -0.05819 0.40062 0.32831 0.01101 0.06993 112 3S -0.61027 0.44027 1.42273 0.16767 0.05831 113 3PX 0.26003 -0.14677 -0.04990 -0.24498 -0.19500 114 3PY 0.47841 -0.32233 -0.77770 -0.32432 -0.02543 115 3PZ 0.34592 -1.45296 -0.64863 -0.13581 -0.06177 116 4XX 0.03487 -0.02275 -0.02822 -0.01255 -0.00846 117 4YY 0.00191 -0.01179 -0.01668 0.02216 0.00342 118 4ZZ 0.01083 -0.00569 -0.03687 -0.02843 0.00966 119 4XY -0.04042 0.00381 0.07095 -0.00486 -0.00766 120 4XZ 0.01404 -0.00809 0.02528 -0.02402 0.04075 121 4YZ -0.01998 0.01353 0.08898 -0.02745 -0.00856 122 16 O 1S 0.00997 -0.00552 -0.00921 0.00029 0.00240 123 2S 0.00956 -0.02066 -0.00988 -0.00234 -0.14982 124 2PX -0.07579 0.04742 0.06983 0.05153 -0.05026 125 2PY 0.06793 -0.01985 -0.09516 -0.01464 0.25155 126 2PZ -0.01028 -0.06515 -0.01314 0.04251 0.01482 127 3S -0.19087 0.34854 0.06224 0.06854 0.05104 128 3PX 0.19010 -0.18623 -0.04355 -0.13047 -0.05425 129 3PY -0.23705 0.07260 0.28960 0.10826 -0.39953 130 3PZ -0.02178 0.12356 0.02559 -0.00737 -0.05413 131 4XX 0.00723 -0.01340 -0.03884 0.01977 -0.04650 132 4YY -0.00928 -0.00518 0.05290 -0.02043 -0.05058 133 4ZZ 0.01759 0.00253 -0.02739 0.01801 -0.07028 134 4XY -0.00440 -0.01193 -0.00869 0.01309 -0.03205 135 4XZ 0.00911 0.00598 -0.03328 0.01117 -0.00851 136 4YZ -0.00158 -0.00185 -0.02111 0.03221 -0.02325 137 17 C 1S 0.00681 -0.00002 -0.00224 -0.01055 0.00337 138 2S -0.04694 0.00019 -0.11435 0.21232 -1.01522 139 2PX 0.11446 -0.00051 0.08529 -0.10857 -0.47463 140 2PY 0.00000 -0.03497 -0.00003 -0.00001 0.00001 141 2PZ -0.17655 0.00079 -0.15761 0.30168 -0.21237 142 3S 0.16752 -0.00040 0.13730 -0.52184 2.70555 143 3PX -0.42676 0.00152 -0.14468 0.28766 0.61411 144 3PY 0.00012 0.09222 0.00008 -0.00003 0.00019 145 3PZ 0.39338 -0.00230 0.64285 -0.75540 0.03772 146 4XX 0.00320 -0.00003 0.02169 0.01570 -0.03138 147 4YY 0.00445 0.00010 -0.06004 0.05559 -0.06221 148 4ZZ 0.00933 -0.00008 0.00429 -0.06339 0.01716 149 4XY 0.00004 0.01832 0.00002 -0.00002 0.00003 150 4XZ -0.02391 -0.00002 0.04531 -0.00581 -0.02944 151 4YZ -0.00012 -0.02788 -0.00009 0.00005 -0.00003 152 18 C 1S -0.00821 -0.01512 0.00783 0.00523 -0.00176 153 2S 0.29323 0.27391 -0.58932 -0.05838 0.03112 154 2PX -0.10915 0.00629 -0.01679 0.12352 0.08524 155 2PY 0.19336 0.00834 -0.29723 -0.13832 -0.03204 156 2PZ -0.05832 -0.40145 0.32724 0.01158 0.07009 157 3S -0.60804 -0.44154 1.42247 0.16864 0.05857 158 3PX 0.25849 0.14512 -0.04937 -0.24523 -0.19501 159 3PY -0.47797 -0.32283 0.77657 0.32522 0.02530 160 3PZ 0.34671 1.45355 -0.64505 -0.13770 -0.06285 161 4XX 0.03483 0.02266 -0.02823 -0.01261 -0.00850 162 4YY 0.00180 0.01186 -0.01659 0.02209 0.00342 163 4ZZ 0.01086 0.00570 -0.03687 -0.02839 0.00966 164 4XY 0.04036 0.00383 -0.07094 0.00487 0.00764 165 4XZ 0.01409 0.00801 0.02526 -0.02398 0.04071 166 4YZ 0.01999 0.01370 -0.08893 0.02743 0.00857 167 19 H 1S 0.10957 -0.00037 -0.00205 -0.33002 0.43121 168 2S -0.45680 0.00220 -0.48557 1.07911 -0.98233 169 20 H 1S 0.03047 -0.00016 0.05120 -0.01861 0.36328 170 2S 0.25982 -0.00121 0.16404 -0.22916 -1.29733 171 21 O 1S 0.00998 0.00550 -0.00919 0.00028 0.00239 172 2S 0.00900 0.02056 -0.01002 -0.00257 -0.14968 173 2PX -0.07587 -0.04733 0.06987 0.05171 -0.05034 174 2PY -0.06840 -0.01986 0.09495 0.01454 -0.25143 175 2PZ -0.01001 0.06528 -0.01302 0.04226 0.01486 176 3S -0.19045 -0.34779 0.06166 0.06928 0.05099 177 3PX 0.19043 0.18553 -0.04333 -0.13073 -0.05443 178 3PY 0.23761 0.07239 -0.28921 -0.10823 0.39937 179 3PZ -0.02213 -0.12355 0.02520 -0.00704 -0.05417 180 4XX 0.00717 0.01349 -0.03880 0.01970 -0.04642 181 4YY -0.00937 0.00503 0.05285 -0.02044 -0.05060 182 4ZZ 0.01727 -0.00254 -0.02749 0.01791 -0.07023 183 4XY 0.00433 -0.01196 0.00865 -0.01308 0.03206 184 4XZ 0.00898 -0.00592 -0.03333 0.01113 -0.00849 185 4YZ 0.00164 -0.00194 0.02116 -0.03222 0.02326 186 22 H 1S -0.08701 -0.16942 0.32104 -0.08488 0.00233 187 2S 0.63755 1.04995 -1.34045 -0.12728 -0.05145 188 23 H 1S -0.08722 0.16882 0.32142 -0.08536 0.00230 189 2S 0.63807 -1.04879 -1.34319 -0.12551 -0.05093 101 102 103 104 105 V V V V V Eigenvalues -- 0.92471 0.94192 0.95261 1.00792 1.01483 1 1 C 1S -0.00617 0.00450 0.00415 0.00927 0.00995 2 2S 0.45046 -0.22660 -0.22208 0.49388 0.26356 3 2PX -0.05529 0.13625 -0.04211 -0.14468 0.05754 4 2PY 0.07508 -0.07132 -0.19833 -0.29883 0.14154 5 2PZ -0.05031 0.16681 -0.07966 -0.15842 -0.06241 6 3S -1.48093 0.01351 0.57395 -2.01206 -0.82016 7 3PX 0.02356 -0.24205 0.76334 1.36363 0.10835 8 3PY -0.67894 -0.28501 1.81848 2.52251 -0.67899 9 3PZ -0.05816 -0.25027 0.76245 1.28588 0.36223 10 4XX 0.00796 -0.00738 0.00478 0.01794 0.04255 11 4YY 0.02165 -0.04732 -0.03010 -0.03018 -0.00468 12 4ZZ 0.02793 0.02215 0.00784 0.06370 0.00207 13 4XY -0.01155 -0.03734 0.01096 -0.01209 0.01887 14 4XZ -0.00539 0.04245 0.02161 0.06772 0.02241 15 4YZ -0.00664 -0.07852 0.00861 -0.03057 -0.04142 16 2 C 1S 0.00617 0.00451 -0.00414 -0.00932 0.00988 17 2S -0.45046 -0.22704 0.22213 -0.49523 0.25995 18 2PX 0.05514 0.13620 0.04205 0.14431 0.05850 19 2PY 0.07508 0.07145 -0.19851 -0.29798 -0.14359 20 2PZ 0.05013 0.16681 0.07964 0.15902 -0.06119 21 3S 1.48143 0.01439 -0.57513 2.01612 -0.80567 22 3PX -0.02342 -0.24140 -0.76293 -1.36397 0.09823 23 3PY -0.67927 0.28316 1.81973 2.51921 0.69698 24 3PZ 0.05854 -0.24931 -0.76214 -1.28819 0.35268 25 4XX -0.00795 -0.00738 -0.00478 -0.01823 0.04241 26 4YY -0.02162 -0.04741 0.03006 0.03027 -0.00449 27 4ZZ -0.02795 0.02218 -0.00780 -0.06373 0.00161 28 4XY -0.01161 0.03730 0.01099 -0.01189 -0.01899 29 4XZ 0.00534 0.04251 -0.02157 -0.06783 0.02192 30 4YZ -0.00670 0.07850 0.00871 -0.03078 0.04119 31 3 C 1S -0.00749 0.00125 0.01237 -0.00957 0.00349 32 2S -0.16247 -0.51792 -0.19446 -0.33197 0.25018 33 2PX -0.23862 0.01669 0.20551 -0.01769 0.05653 34 2PY 0.03708 0.43571 0.19238 0.14453 -0.03621 35 2PZ -0.11025 0.02205 0.14880 0.11407 0.01500 36 3S 0.39694 1.35762 1.48332 2.05017 -0.54273 37 3PX 1.12592 -0.21841 -1.31441 -0.89818 -0.28854 38 3PY -0.14945 -0.93594 -0.39566 -0.39594 -0.48059 39 3PZ 0.95249 -0.48894 -1.22339 -0.65302 -0.38534 40 4XX -0.03352 -0.05520 -0.00249 0.03707 0.02414 41 4YY -0.03851 0.01046 0.01559 -0.07496 -0.06764 42 4ZZ 0.04670 -0.02535 -0.00251 0.01014 0.07996 43 4XY -0.01988 -0.02985 0.01637 0.05334 -0.02375 44 4XZ -0.04509 -0.02723 0.06767 0.01869 -0.03587 45 4YZ 0.01811 -0.00486 -0.00368 -0.03454 -0.04129 46 4 C 1S -0.01914 -0.01814 -0.02022 0.00042 -0.00230 47 2S 0.42448 -0.10588 0.49823 -0.29073 -0.58209 48 2PX -0.12137 0.03611 0.11899 -0.09801 -0.02783 49 2PY -0.22560 0.03111 -0.09256 0.06836 0.12649 50 2PZ 0.17052 -0.11616 0.18763 -0.11235 -0.32275 51 3S -1.16236 0.53470 -0.65611 1.14011 1.77486 52 3PX 0.16385 -0.17106 0.03502 0.75297 0.06287 53 3PY 1.11790 -0.10367 -0.31740 0.11142 -0.30928 54 3PZ 0.22415 0.01748 -0.65917 0.09560 0.24682 55 4XX 0.01765 -0.02467 -0.06834 -0.02851 0.06577 56 4YY 0.03719 0.00606 0.02732 -0.01341 -0.07501 57 4ZZ -0.02079 -0.01753 0.09618 0.01246 -0.07235 58 4XY -0.01503 0.05044 0.02380 0.02126 0.00489 59 4XZ 0.07142 0.00082 -0.01687 -0.06512 0.00726 60 4YZ 0.01136 0.00864 0.01031 -0.00028 0.03743 61 5 C 1S 0.01914 -0.01814 0.02019 -0.00041 -0.00229 62 2S -0.42431 -0.10610 -0.49815 0.29515 -0.58034 63 2PX 0.12166 0.03583 -0.11884 0.09840 -0.02701 64 2PY -0.22545 -0.03113 -0.09243 0.06928 -0.12592 65 2PZ -0.17045 -0.11631 -0.18762 0.11456 -0.32220 66 3S 1.16194 0.53591 0.65670 -1.15265 1.76753 67 3PX -0.16427 -0.16920 -0.03542 -0.75413 0.05788 68 3PY 1.11773 0.10359 -0.31728 0.10916 0.30972 69 3PZ -0.22421 0.01758 0.65896 -0.09754 0.24663 70 4XX -0.01760 -0.02476 0.06827 0.02800 0.06592 71 4YY -0.03719 0.00605 -0.02726 0.01399 -0.07491 72 4ZZ 0.02075 -0.01746 -0.09618 -0.01191 -0.07243 73 4XY -0.01503 -0.05047 0.02374 0.02129 -0.00474 74 4XZ -0.07143 0.00068 0.01698 0.06506 0.00771 75 4YZ 0.01131 -0.00863 0.01031 -0.00010 -0.03742 76 6 C 1S 0.00750 0.00127 -0.01237 0.00955 0.00357 77 2S 0.16273 -0.51813 0.19417 0.32984 0.25284 78 2PX 0.23842 0.01692 -0.20544 0.01737 0.05690 79 2PY 0.03701 -0.43600 0.19246 0.14395 0.03727 80 2PZ 0.11034 0.02194 -0.14870 -0.11398 0.01408 81 3S -0.39828 1.35949 -1.48234 -2.04456 -0.55839 82 3PX -1.12534 -0.22024 1.31391 0.89982 -0.28244 83 3PY -0.14873 0.93684 -0.39610 -0.39868 0.47786 84 3PZ -0.95258 -0.48899 1.22239 0.65457 -0.37984 85 4XX 0.03349 -0.05513 0.00248 -0.03719 0.02393 86 4YY 0.03850 0.01047 -0.01563 0.07535 -0.06710 87 4ZZ -0.04667 -0.02538 0.00253 -0.01071 0.07988 88 4XY -0.01991 0.02981 0.01641 0.05319 0.02411 89 4XZ 0.04512 -0.02715 -0.06769 -0.01841 -0.03597 90 4YZ 0.01809 0.00492 -0.00364 -0.03474 0.04101 91 7 H 1S -0.02109 0.25954 0.11373 -0.16138 -0.34384 92 2S -0.13210 -1.14521 -0.53591 -0.21446 0.21243 93 8 H 1S 0.06220 0.32969 -0.09192 -0.25113 0.24057 94 2S -0.52965 -0.54444 0.22352 -0.28222 0.35440 95 9 H 1S -0.06249 0.32950 0.09219 0.24970 0.24248 96 2S 0.53020 -0.54396 -0.22351 0.27972 0.35671 97 10 H 1S 0.02111 0.25959 -0.11384 0.16375 -0.34260 98 2S 0.13213 -1.14581 0.53569 0.21214 0.21424 99 11 H 1S 0.46207 -0.06771 0.20207 -0.29153 0.18399 100 2S -0.94270 -0.21151 -0.43684 0.29806 -0.59254 101 12 H 1S 0.04979 -0.18979 0.52621 0.06865 0.33076 102 2S -0.21002 0.21089 -0.76855 0.42499 -0.91981 103 13 H 1S -0.46210 -0.06809 -0.20244 0.29006 0.18563 104 2S 0.94281 -0.21134 0.43696 -0.29401 -0.59400 105 14 H 1S -0.04990 -0.18949 -0.52660 -0.07109 0.33038 106 2S 0.21059 0.21160 0.76877 -0.41780 -0.92272 107 15 C 1S 0.00866 -0.01069 -0.00788 -0.01376 -0.01228 108 2S 0.00213 0.16339 0.06012 -0.60735 -0.11781 109 2PX -0.01670 -0.14049 -0.00382 0.05387 0.01345 110 2PY -0.28240 -0.13161 0.08261 -0.01313 -0.08151 111 2PZ -0.04520 -0.23314 -0.03956 0.13517 -0.05685 112 3S -0.25785 -0.58835 0.24578 1.57533 0.13060 113 3PX -0.31882 0.19530 0.34675 -0.31949 -0.24267 114 3PY 0.56619 0.37775 0.00127 0.10671 0.04010 115 3PZ -0.81209 0.44173 0.62988 -0.84046 0.07169 116 4XX 0.01280 0.02873 0.01729 -0.02172 0.02985 117 4YY 0.02513 0.00517 0.00028 -0.01314 -0.02363 118 4ZZ -0.04100 -0.02355 0.00778 -0.05404 -0.02331 119 4XY -0.00156 0.05137 -0.00235 -0.00037 0.06841 120 4XZ -0.04878 -0.01069 0.02581 -0.04882 0.03790 121 4YZ -0.04601 -0.06060 0.01966 -0.01507 -0.02842 122 16 O 1S -0.00970 -0.00107 0.00843 -0.00956 -0.00036 123 2S -0.03831 0.00714 -0.09361 -0.10135 -0.08337 124 2PX 0.10053 0.03367 0.06472 0.07419 -0.01555 125 2PY 0.02805 -0.09738 0.05974 -0.03005 -0.11203 126 2PZ 0.02691 0.06127 -0.20990 0.01664 0.03518 127 3S 0.46620 -0.02268 -0.05927 0.29009 -0.02058 128 3PX -0.38605 -0.02294 0.15060 -0.20251 0.00791 129 3PY 0.00663 0.08302 -0.12030 0.07936 0.03055 130 3PZ -0.16167 -0.11030 0.32916 0.00293 -0.10740 131 4XX -0.00497 0.00465 -0.06646 -0.04918 -0.03789 132 4YY -0.04266 0.01501 -0.00036 -0.06182 -0.00974 133 4ZZ 0.01302 0.00063 0.00534 0.00557 -0.02519 134 4XY 0.02532 0.00493 -0.00482 0.01374 -0.05383 135 4XZ 0.02079 -0.02551 -0.01324 -0.02325 -0.00922 136 4YZ -0.00352 -0.01571 0.00362 0.01670 -0.00587 137 17 C 1S 0.00000 0.00457 0.00000 0.00010 -0.03031 138 2S -0.00004 -0.10914 0.00047 0.00140 -0.43753 139 2PX -0.00005 0.07331 0.00028 -0.00046 0.13501 140 2PY 0.02954 -0.00001 -0.10234 0.03290 0.00014 141 2PZ -0.00004 -0.02545 0.00007 -0.00029 0.08061 142 3S 0.00014 0.16577 -0.00135 -0.00250 0.76944 143 3PX -0.00001 0.10446 -0.00024 0.00120 -0.32851 144 3PY -0.21938 -0.00014 0.43404 -0.08752 -0.00043 145 3PZ -0.00002 0.25811 0.00013 0.00034 -0.10727 146 4XX 0.00000 -0.00066 0.00002 -0.00016 0.04204 147 4YY 0.00000 -0.04731 0.00004 0.00015 -0.04973 148 4ZZ 0.00000 0.03774 -0.00003 0.00028 -0.07623 149 4XY 0.02732 -0.00001 0.05051 0.02424 0.00003 150 4XZ -0.00001 0.02597 0.00002 -0.00012 0.02781 151 4YZ -0.00002 0.00000 -0.04487 -0.02229 -0.00004 152 18 C 1S -0.00866 -0.01071 0.00789 0.01385 -0.01219 153 2S -0.00252 0.16338 -0.06005 0.60819 -0.11345 154 2PX 0.01679 -0.14029 0.00371 -0.05381 0.01312 155 2PY -0.28258 0.13133 0.08268 -0.01355 0.08141 156 2PZ 0.04539 -0.23316 0.03941 -0.13498 -0.05757 157 3S 0.25906 -0.58890 -0.24633 -1.57635 0.11964 158 3PX 0.31872 0.19460 -0.34651 0.32092 -0.24088 159 3PY 0.56628 -0.37652 0.00136 0.10640 -0.03908 160 3PZ 0.81199 0.44207 -0.62982 0.84046 0.07708 161 4XX -0.01284 0.02872 -0.01726 0.02152 0.03005 162 4YY -0.02514 0.00507 -0.00028 0.01327 -0.02356 163 4ZZ 0.04104 -0.02350 -0.00778 0.05427 -0.02292 164 4XY -0.00147 -0.05137 -0.00242 0.00008 -0.06844 165 4XZ 0.04876 -0.01067 -0.02585 0.04858 0.03824 166 4YZ -0.04618 0.06059 0.01974 -0.01527 0.02831 167 19 H 1S 0.00005 0.10772 -0.00021 0.00118 -0.30430 168 2S -0.00015 -0.38774 0.00041 -0.00139 0.33643 169 20 H 1S 0.00004 -0.08669 -0.00023 0.00006 -0.02803 170 2S -0.00006 0.03258 0.00067 0.00031 -0.10364 171 21 O 1S 0.00970 -0.00106 -0.00843 0.00957 -0.00029 172 2S 0.03831 0.00702 0.09366 0.10195 -0.08279 173 2PX -0.10066 0.03379 -0.06455 -0.07421 -0.01598 174 2PY 0.02796 0.09739 0.05992 -0.03075 0.11163 175 2PZ -0.02699 0.06117 0.20983 -0.01707 0.03491 176 3S -0.46627 -0.02254 0.05943 -0.29003 -0.02217 177 3PX 0.38625 -0.02289 -0.15070 0.20272 0.00928 178 3PY 0.00665 -0.08312 -0.12062 0.07949 -0.02972 179 3PZ 0.16183 -0.11013 -0.32911 -0.00194 -0.10712 180 4XX 0.00496 0.00459 0.06649 0.04949 -0.03764 181 4YY 0.04265 0.01499 0.00039 0.06187 -0.00930 182 4ZZ -0.01302 0.00063 -0.00530 -0.00540 -0.02523 183 4XY 0.02535 -0.00489 -0.00487 0.01338 0.05397 184 4XZ -0.02077 -0.02554 0.01322 0.02330 -0.00899 185 4YZ -0.00349 0.01572 0.00361 0.01672 0.00600 186 22 H 1S 0.42377 -0.22754 -0.12604 0.14644 -0.16306 187 2S -0.26754 0.72066 -0.14887 0.66800 0.10737 188 23 H 1S -0.42339 -0.22758 0.12589 -0.14530 -0.16396 189 2S 0.26645 0.72092 0.14932 -0.66848 0.10277 106 107 108 109 110 V V V V V Eigenvalues -- 1.02674 1.03801 1.09770 1.09868 1.12962 1 1 C 1S -0.00252 -0.01825 0.00197 0.00484 -0.02512 2 2S -0.25395 -0.55077 0.03077 0.21426 -0.61929 3 2PX 0.02862 0.00315 0.02009 0.02013 -0.07837 4 2PY 0.04434 -0.22372 -0.01075 0.01861 -0.03561 5 2PZ 0.00545 0.09201 0.02636 0.10089 -0.03486 6 3S 1.03240 2.13998 0.28672 -1.16620 1.77914 7 3PX -0.13547 0.12434 -0.15264 -0.47046 0.46188 8 3PY -0.16581 1.03490 -0.23112 -0.21763 0.44298 9 3PZ 0.03724 -0.06470 -0.15393 -0.53176 0.23184 10 4XX 0.00751 -0.01705 -0.00035 -0.03501 -0.08152 11 4YY 0.00100 -0.03959 0.00082 0.04516 -0.07600 12 4ZZ -0.03325 -0.02891 0.00423 0.02109 0.08020 13 4XY 0.00577 0.02093 0.01005 -0.04676 0.05964 14 4XZ -0.00890 -0.01806 0.00264 0.00906 -0.02467 15 4YZ 0.01001 0.05490 0.01485 -0.02168 -0.00835 16 2 C 1S 0.00253 -0.01825 -0.00222 0.00475 -0.02514 17 2S 0.25404 -0.55093 -0.04197 0.21266 -0.61984 18 2PX -0.02862 0.00322 -0.02115 0.01896 -0.07837 19 2PY 0.04433 0.22367 -0.00983 -0.01912 0.03562 20 2PZ -0.00540 0.09201 -0.03150 0.09928 -0.03479 21 3S -1.03279 2.14067 -0.22651 -1.18111 1.78107 22 3PX 0.13540 0.12371 0.17672 -0.46087 0.46066 23 3PY -0.16560 -1.03433 -0.24151 0.20432 -0.44283 24 3PZ -0.03727 -0.06545 0.18120 -0.52225 0.23018 25 4XX -0.00747 -0.01707 0.00216 -0.03491 -0.08153 26 4YY -0.00101 -0.03956 -0.00319 0.04502 -0.07598 27 4ZZ 0.03323 -0.02894 -0.00528 0.02088 0.08012 28 4XY 0.00576 -0.02095 0.00757 0.04728 -0.05969 29 4XZ 0.00891 -0.01809 -0.00308 0.00895 -0.02474 30 4YZ 0.01004 -0.05494 0.01382 0.02245 0.00824 31 3 C 1S -0.00966 -0.00001 -0.00857 -0.02536 0.00020 32 2S -0.25224 0.19067 0.07994 -0.69090 0.33463 33 2PX 0.06490 -0.11073 0.14747 0.03018 -0.03312 34 2PY 0.03097 0.11281 -0.05861 -0.03395 -0.08729 35 2PZ -0.04162 -0.08399 -0.02590 0.08092 -0.12467 36 3S 0.81460 -0.93932 -0.17601 2.06225 -1.53033 37 3PX -0.13411 0.81225 -0.08997 -0.34577 0.46081 38 3PY 0.06184 0.22295 0.43894 0.48223 0.02824 39 3PZ 0.03681 0.69275 0.05096 -0.48708 0.47536 40 4XX 0.01261 -0.02386 -0.03299 0.00780 -0.00665 41 4YY -0.02090 0.06629 0.03527 -0.01125 0.02776 42 4ZZ -0.01886 -0.03849 0.00322 -0.07874 0.00226 43 4XY -0.01275 0.00250 -0.01162 0.00421 -0.05874 44 4XZ -0.00745 0.00385 -0.02672 -0.00333 -0.03549 45 4YZ -0.00145 0.01895 0.00606 0.00710 0.06125 46 4 C 1S -0.01045 0.00337 0.00658 -0.01375 -0.01356 47 2S -0.05200 -0.16627 -0.20399 -0.42017 -0.23862 48 2PX 0.06277 0.03551 -0.02416 0.04109 -0.15516 49 2PY 0.02176 0.20278 0.10886 0.08088 -0.02310 50 2PZ -0.04056 -0.16943 -0.11771 -0.08102 0.05623 51 3S 0.10766 0.45900 0.35282 0.94923 0.43074 52 3PX -0.05237 -0.06949 0.28641 0.06977 0.39328 53 3PY 0.02538 -0.35167 -0.55693 -0.35556 -0.04038 54 3PZ 0.29364 0.55919 0.35143 0.45263 -0.11419 55 4XX -0.00895 -0.01537 0.02559 -0.01993 -0.01851 56 4YY 0.00117 -0.00575 -0.01809 -0.03783 -0.02871 57 4ZZ -0.01476 0.00193 -0.02644 -0.01038 -0.00058 58 4XY 0.00781 -0.12284 -0.00603 -0.08768 0.01226 59 4XZ -0.00995 0.01834 0.03791 0.01305 0.04560 60 4YZ -0.00348 -0.02610 -0.01903 -0.05258 -0.03243 61 5 C 1S 0.01045 0.00337 -0.00591 -0.01407 -0.01362 62 2S 0.05216 -0.16639 0.22442 -0.40928 -0.23942 63 2PX -0.06275 0.03566 0.02184 0.04237 -0.15506 64 2PY 0.02181 -0.20274 0.11271 -0.07524 0.02308 65 2PZ 0.04060 -0.16950 0.12155 -0.07490 0.05593 66 3S -0.10787 0.45935 -0.39796 0.93093 0.43369 67 3PX 0.05230 -0.07108 -0.28911 0.05437 0.39253 68 3PY 0.02540 0.35195 -0.57353 0.32609 0.04046 69 3PZ -0.29386 0.55892 -0.37447 0.43343 -0.11275 70 4XX 0.00893 -0.01532 -0.02454 -0.02123 -0.01853 71 4YY -0.00114 -0.00577 0.01994 -0.03688 -0.02875 72 4ZZ 0.01478 0.00189 0.02687 -0.00898 -0.00062 73 4XY 0.00774 0.12285 -0.01047 0.08723 -0.01227 74 4XZ 0.00995 0.01845 -0.03849 0.01113 0.04569 75 4YZ -0.00351 0.02610 -0.02174 0.05150 0.03244 76 6 C 1S 0.00967 0.00000 0.00987 -0.02490 0.00022 77 2S 0.25221 0.19069 -0.04408 -0.69390 0.33429 78 2PX -0.06491 -0.11081 -0.14885 0.02261 -0.03303 79 2PY 0.03091 -0.11250 -0.06025 0.03066 0.08766 80 2PZ 0.04171 -0.08394 0.02175 0.08217 -0.12450 81 3S -0.81452 -0.94042 0.06850 2.06894 -1.53079 82 3PX 0.13400 0.81280 0.10724 -0.34108 0.46120 83 3PY 0.06213 -0.22372 0.46364 -0.45789 -0.02887 84 3PZ -0.03716 0.69196 -0.02665 -0.48998 0.47458 85 4XX -0.01268 -0.02390 0.03248 0.00951 -0.00658 86 4YY 0.02091 0.06630 -0.03465 -0.01311 0.02771 87 4ZZ 0.01889 -0.03847 0.00089 -0.07877 0.00223 88 4XY -0.01274 -0.00245 -0.01137 -0.00481 0.05882 89 4XZ 0.00747 0.00381 0.02685 -0.00191 -0.03562 90 4YZ -0.00144 -0.01890 0.00636 -0.00678 -0.06123 91 7 H 1S -0.03722 0.25900 0.07185 -0.02251 -0.03679 92 2S -0.14834 -0.01231 0.19619 -0.16554 0.27647 93 8 H 1S 0.07026 -0.13349 0.03921 -0.05215 -0.05347 94 2S 0.12706 -0.54938 0.04760 -0.14466 -0.17970 95 9 H 1S -0.07019 -0.13328 -0.03624 -0.05433 -0.05281 96 2S -0.12701 -0.54933 -0.04003 -0.14728 -0.17905 97 10 H 1S 0.03730 0.25903 -0.07079 -0.02645 -0.03688 98 2S 0.14811 -0.01198 -0.18734 -0.17568 0.27689 99 11 H 1S 0.02270 -0.01691 -0.08564 -0.08886 -0.01261 100 2S 0.19140 -0.32416 0.29386 -0.34454 0.14914 101 12 H 1S 0.08318 0.31200 -0.25423 0.14533 -0.06051 102 2S -0.00072 -0.82907 0.86831 -0.70608 -0.37287 103 13 H 1S -0.02273 -0.01669 0.09000 -0.08445 -0.01214 104 2S -0.19130 -0.32406 -0.27617 -0.35921 0.14999 105 14 H 1S -0.08341 0.31170 0.24660 0.15810 -0.06047 106 2S 0.00129 -0.82944 -0.83242 -0.75007 -0.37225 107 15 C 1S -0.00362 0.00033 0.00336 0.01962 0.01892 108 2S 0.10575 0.09535 0.19237 -0.00130 0.48819 109 2PX -0.16804 -0.11449 -0.06082 0.06240 -0.18722 110 2PY 0.16035 -0.06705 -0.02181 0.03371 0.08156 111 2PZ -0.06633 -0.07287 0.10832 0.05094 0.08371 112 3S -1.31876 -0.28758 -0.64493 0.19952 -0.29819 113 3PX 0.36996 0.20024 0.08228 0.35690 0.26305 114 3PY -1.15709 0.21267 -0.41232 -0.08645 -0.44274 115 3PZ -0.13404 0.17345 -0.75813 -0.05720 -0.20582 116 4XX -0.01155 0.01597 0.05549 0.00499 0.00669 117 4YY -0.01443 -0.00496 -0.00228 -0.01670 0.07663 118 4ZZ -0.01796 0.00357 -0.02998 0.06875 -0.02235 119 4XY -0.00651 -0.03963 -0.01950 0.01069 -0.04607 120 4XZ -0.07723 0.00546 0.00829 0.00515 0.00673 121 4YZ -0.00809 0.07075 -0.00110 -0.08432 -0.04828 122 16 O 1S 0.00652 -0.00106 0.00586 0.00885 0.01163 123 2S 0.48357 -0.11525 0.02963 0.12185 0.20604 124 2PX 0.26326 -0.04796 0.29725 0.00298 -0.07065 125 2PY -0.38975 0.09164 0.24967 0.07471 -0.24283 126 2PZ -0.03703 0.03875 -0.35494 -0.48325 -0.13585 127 3S -1.15121 0.13502 -0.00368 -0.39700 -0.65531 128 3PX -0.48013 0.17541 -0.53604 0.09544 0.04533 129 3PY 0.65273 -0.21321 -0.37297 -0.15543 0.36222 130 3PZ -0.00566 -0.11573 0.50472 0.85930 0.24010 131 4XX 0.14242 -0.08216 -0.09229 0.08220 0.14086 132 4YY 0.09062 -0.02101 0.06425 -0.00867 -0.07318 133 4ZZ 0.21466 -0.01045 0.05570 0.01865 0.13470 134 4XY 0.02095 -0.03928 -0.02258 0.02686 0.02813 135 4XZ 0.00785 0.00222 0.08440 0.02722 0.01054 136 4YZ 0.01544 0.05173 0.00459 -0.02494 -0.00441 137 17 C 1S 0.00000 0.00956 -0.00016 0.00547 -0.05020 138 2S -0.00009 0.43225 -0.00715 0.27032 -0.79111 139 2PX -0.00005 0.32612 -0.00106 0.04190 -0.05846 140 2PY 0.24168 0.00002 0.00026 0.00004 0.00003 141 2PZ 0.00005 0.02865 0.00030 -0.00716 0.00438 142 3S 0.00030 -1.30899 0.02605 -1.00033 1.58601 143 3PX 0.00016 -0.97049 0.00332 -0.12663 0.13923 144 3PY -0.77924 -0.00014 -0.23862 -0.00610 -0.00046 145 3PZ -0.00011 0.06987 0.01317 -0.53562 -0.08562 146 4XX -0.00001 0.13079 0.00180 -0.07000 -0.13473 147 4YY 0.00002 0.04459 -0.00144 0.05708 0.00494 148 4ZZ -0.00002 -0.10766 -0.00019 0.00512 -0.05268 149 4XY -0.00882 0.00000 0.14831 0.00382 0.00005 150 4XZ 0.00000 0.01374 0.00259 -0.09871 -0.16501 151 4YZ -0.09561 0.00003 -0.10768 -0.00275 0.00006 152 18 C 1S 0.00361 0.00035 -0.00438 0.01943 0.01891 153 2S -0.10584 0.09528 -0.19218 -0.01091 0.48734 154 2PX 0.16809 -0.11442 0.05754 0.06541 -0.18709 155 2PY 0.16031 0.06728 -0.02003 -0.03481 -0.08125 156 2PZ 0.06635 -0.07291 -0.11093 0.04534 0.08361 157 3S 1.31892 -0.28684 0.63421 0.23140 -0.29375 158 3PX -0.37013 0.20058 -0.10069 0.35211 0.26422 159 3PY -1.15712 -0.21375 -0.41634 0.06528 0.44015 160 3PZ 0.13363 0.17390 0.76000 -0.01870 -0.20461 161 4XX 0.01153 0.01598 -0.05578 0.00212 0.00674 162 4YY 0.01443 -0.00489 0.00315 -0.01663 0.07660 163 4ZZ 0.01796 0.00353 0.02648 0.07029 -0.02230 164 4XY -0.00651 0.03964 -0.01892 -0.01168 0.04603 165 4XZ 0.07722 0.00549 -0.00851 0.00475 0.00677 166 4YZ -0.00815 -0.07076 -0.00545 0.08410 0.04835 167 19 H 1S 0.00008 -0.41327 -0.00082 0.02805 -0.08664 168 2S -0.00026 0.92539 -0.01711 0.68736 -0.27913 169 20 H 1S -0.00002 0.09521 -0.00085 0.03019 -0.05500 170 2S -0.00015 0.70905 -0.00548 0.20565 -0.49033 171 21 O 1S -0.00652 -0.00106 -0.00630 0.00853 0.01163 172 2S -0.48357 -0.11529 -0.03591 0.11994 0.20584 173 2PX -0.26332 -0.04806 -0.29676 -0.01223 -0.07080 174 2PY -0.38972 -0.09173 0.25308 -0.06172 0.24288 175 2PZ 0.03697 0.03865 0.37923 -0.46453 -0.13614 176 3S 1.15121 0.13496 0.02385 -0.39552 -0.65542 177 3PX 0.48019 0.17573 0.52996 0.12265 0.04604 178 3PY 0.65260 0.21345 -0.38020 0.13584 -0.36210 179 3PZ 0.00577 -0.11552 -0.54803 0.83236 0.24087 180 4XX -0.14241 -0.08215 0.08798 0.08676 0.14078 181 4YY -0.09063 -0.02098 -0.06373 -0.01202 -0.07327 182 4ZZ -0.21464 -0.01052 -0.05665 0.01571 0.13468 183 4XY 0.02096 0.03928 -0.02113 -0.02800 -0.02814 184 4XZ -0.00785 0.00222 -0.08573 0.02284 0.01047 185 4YZ 0.01550 -0.05172 0.00330 0.02514 0.00433 186 22 H 1S 0.08367 0.05171 0.19336 0.11008 -0.07558 187 2S 0.11927 0.16736 0.17018 -0.10386 -0.01962 188 23 H 1S -0.08366 0.05152 -0.19885 0.10009 -0.07575 189 2S -0.11930 0.16707 -0.16479 -0.11230 -0.02023 111 112 113 114 115 V V V V V Eigenvalues -- 1.18742 1.18866 1.22328 1.23678 1.28179 1 1 C 1S 0.01040 0.01132 0.02481 -0.00301 0.02110 2 2S 0.19405 0.23821 0.69944 -0.18583 0.48266 3 2PX 0.01969 0.08296 0.08259 0.00200 0.10711 4 2PY -0.06549 -0.06945 -0.07294 0.02838 -0.09138 5 2PZ 0.03154 0.06390 0.04329 0.04889 0.09016 6 3S -0.48218 -0.23177 -1.01761 0.13133 -1.06301 7 3PX -0.70440 -0.25430 -0.14642 0.12109 -0.63103 8 3PY 0.53578 0.13932 -0.57929 -0.32560 0.22429 9 3PZ -0.87919 -0.14845 0.38566 0.12192 -0.53328 10 4XX 0.05977 0.02093 0.07180 -0.00398 -0.03044 11 4YY -0.00028 0.04587 0.01788 -0.01929 0.09592 12 4ZZ -0.05500 -0.04563 -0.01062 0.00715 -0.03361 13 4XY 0.02967 -0.01175 0.00209 0.14326 -0.04386 14 4XZ 0.02339 0.02111 0.08611 0.02064 0.05390 15 4YZ 0.04399 0.03422 -0.01041 -0.15701 0.05172 16 2 C 1S -0.00973 0.01202 -0.02473 -0.00312 0.02132 17 2S -0.17945 0.25232 -0.69745 -0.18851 0.48686 18 2PX -0.01460 0.08437 -0.08221 0.00178 0.10704 19 2PY -0.06086 0.07361 -0.07257 -0.02866 0.09100 20 2PZ -0.02767 0.06595 -0.04322 0.04876 0.08903 21 3S 0.47001 -0.26644 1.01459 0.13747 -1.07920 22 3PX 0.68797 -0.29891 0.14446 0.12229 -0.62677 23 3PY 0.52399 -0.17083 -0.58047 0.32550 -0.22330 24 3PZ 0.86859 -0.20268 -0.38716 0.12162 -0.52461 25 4XX -0.05838 0.02483 -0.07177 -0.00437 -0.03004 26 4YY 0.00300 0.04583 -0.01758 -0.01933 0.09600 27 4ZZ 0.05213 -0.04899 0.01046 0.00732 -0.03354 28 4XY 0.03038 0.00989 0.00264 -0.14327 0.04442 29 4XZ -0.02212 0.02280 -0.08605 0.02038 0.05427 30 4YZ 0.04160 -0.03684 -0.01103 0.15698 -0.05149 31 3 C 1S 0.00601 0.00201 0.01363 0.00719 0.01130 32 2S -0.46242 -0.31451 0.21523 0.24555 0.09976 33 2PX -0.02551 -0.17642 0.04037 0.03130 0.11847 34 2PY -0.25027 0.09797 -0.28624 0.08089 -0.06321 35 2PZ 0.13529 0.05313 -0.06660 0.05217 0.03513 36 3S -0.20512 0.62525 -1.31401 -1.25318 -0.11461 37 3PX 0.08339 0.25299 -0.36072 -0.23712 -0.59930 38 3PY 0.32439 -0.13582 1.82224 -0.79743 0.76960 39 3PZ -0.51488 -0.03258 0.41755 -0.98368 -0.52937 40 4XX 0.03816 0.02944 0.00448 -0.09291 0.02247 41 4YY -0.05141 -0.03852 0.13044 0.01987 0.06630 42 4ZZ -0.01837 -0.01863 -0.09119 0.05588 -0.09803 43 4XY -0.03588 0.01627 0.02955 -0.00939 -0.02082 44 4XZ -0.11313 0.01952 -0.02170 0.05187 0.07399 45 4YZ 0.03694 -0.07174 0.06414 -0.00273 0.04271 46 4 C 1S -0.03526 -0.00601 0.00853 -0.04781 -0.03657 47 2S -0.46242 -0.21113 0.03907 -0.92941 -0.49114 48 2PX 0.06831 0.04739 0.01432 -0.10666 0.20026 49 2PY -0.01930 -0.02632 -0.03889 -0.05315 0.01819 50 2PZ -0.11663 0.06150 0.14633 0.06677 0.04090 51 3S 1.62022 0.07146 -1.18086 2.57617 1.41269 52 3PX -0.35512 -0.27559 0.31812 0.04921 -0.31862 53 3PY -0.16424 0.09093 -1.03901 -0.36599 -0.50799 54 3PZ 0.56462 -0.06809 -0.27992 -0.64342 -0.03381 55 4XX 0.00378 0.01736 -0.01012 -0.01366 -0.09771 56 4YY -0.01633 0.00286 -0.02347 -0.08407 -0.04161 57 4ZZ -0.05258 -0.04926 0.02992 -0.04542 0.05072 58 4XY 0.00059 -0.02092 -0.01106 0.06073 -0.11255 59 4XZ 0.05374 -0.08185 -0.01960 0.00219 0.01055 60 4YZ -0.02705 0.04543 -0.07347 0.09468 -0.05738 61 5 C 1S 0.03488 -0.00817 -0.00844 -0.04777 -0.03659 62 2S 0.44946 -0.23936 -0.03736 -0.92869 -0.49226 63 2PX -0.06547 0.05165 -0.01384 -0.10680 0.20120 64 2PY -0.01775 0.02763 -0.03888 0.05299 -0.01833 65 2PZ 0.12024 0.05459 -0.14621 0.06649 0.04081 66 3S -1.61647 0.16872 1.17473 2.57594 1.41519 67 3PX 0.33831 -0.29655 -0.31891 0.04877 -0.32493 68 3PY -0.16990 -0.07818 -1.04002 0.36360 0.50537 69 3PZ -0.56683 -0.03370 0.28087 -0.64270 -0.03065 70 4XX -0.00260 0.01759 0.01011 -0.01360 -0.09756 71 4YY 0.01661 0.00180 0.02375 -0.08393 -0.04169 72 4ZZ 0.04935 -0.05245 -0.02990 -0.04550 0.05053 73 4XY 0.00195 0.02089 -0.01070 -0.06072 0.11265 74 4XZ -0.05865 -0.07837 0.01931 0.00217 0.01110 75 4YZ -0.02966 -0.04346 -0.07329 -0.09494 0.05729 76 6 C 1S -0.00588 0.00240 -0.01363 0.00712 0.01121 77 2S 0.44227 -0.34243 -0.21686 0.24516 0.10096 78 2PX 0.01435 -0.17776 -0.04087 0.03129 0.11812 79 2PY -0.25559 -0.08137 -0.28625 -0.08186 0.06217 80 2PZ -0.13222 0.06122 0.06658 0.05223 0.03431 81 3S 0.24258 0.60726 1.31976 -1.24806 -0.11292 82 3PX -0.06607 0.25751 0.36154 -0.23577 -0.59522 83 3PY 0.33041 0.11068 1.81980 0.80232 -0.76826 84 3PZ 0.51516 -0.06278 -0.41488 -0.98409 -0.52721 85 4XX -0.03626 0.03170 -0.00398 -0.09300 0.02239 86 4YY 0.04895 -0.04139 -0.13065 0.01957 0.06607 87 4ZZ 0.01722 -0.01991 0.09091 0.05613 -0.09788 88 4XY -0.03673 -0.01411 0.02947 0.00941 0.02118 89 4XZ 0.11398 0.01234 0.02168 0.05208 0.07413 90 4YZ 0.04128 0.06911 0.06423 0.00299 -0.04313 91 7 H 1S 0.05879 0.02781 0.55283 -0.08608 0.21667 92 2S 0.18812 -0.26138 0.81265 -0.21954 0.25448 93 8 H 1S 0.32891 -0.03679 -0.24696 0.10299 -0.09649 94 2S 0.34605 -0.12071 -0.31240 -0.04129 -0.23096 95 9 H 1S -0.33100 -0.01687 0.24658 0.10352 -0.09983 96 2S -0.35314 -0.09959 0.31219 -0.04058 -0.23645 97 10 H 1S -0.05666 0.03293 -0.55235 -0.08764 0.21637 98 2S -0.20311 -0.24707 -0.81244 -0.22180 0.25385 99 11 H 1S 0.26771 -0.05961 -0.03828 -0.15749 -0.17491 100 2S 0.43489 -0.15546 -0.08678 -0.14221 -0.38628 101 12 H 1S 0.06306 -0.04601 0.11297 -0.15475 -0.16331 102 2S 0.40816 0.24858 0.06134 -0.36027 -0.07269 103 13 H 1S -0.27063 -0.04296 0.03845 -0.15763 -0.17373 104 2S -0.44309 -0.12838 0.08687 -0.14243 -0.38431 105 14 H 1S -0.06550 -0.04167 -0.11293 -0.15539 -0.16454 106 2S -0.39237 0.27341 -0.05959 -0.36085 -0.07335 107 15 C 1S 0.00044 0.00540 0.00346 -0.00487 -0.00764 108 2S -0.63780 -0.21418 0.03240 0.08275 -0.15539 109 2PX 0.12552 0.15657 0.01313 -0.00816 0.10390 110 2PY -0.11768 0.06717 0.10877 -0.05909 0.10889 111 2PZ -0.11750 0.07672 -0.10833 0.10866 0.01704 112 3S 2.47440 0.58159 -1.10934 -0.17138 0.06332 113 3PX 0.75164 -0.08205 -0.24132 0.15892 -0.59567 114 3PY 1.08789 -0.25421 -0.82389 0.36964 -0.27635 115 3PZ 0.91648 0.01678 0.32694 -0.00245 -0.38173 116 4XX 0.01905 0.06013 -0.02439 -0.12584 -0.16219 117 4YY -0.00414 -0.03757 -0.00767 0.00591 0.04615 118 4ZZ 0.01361 -0.01599 0.00634 0.09168 0.03183 119 4XY 0.01153 -0.11124 -0.03070 -0.13425 -0.04379 120 4XZ -0.01373 -0.05948 -0.03784 -0.00474 0.01933 121 4YZ 0.00359 0.00731 0.04763 0.05588 -0.03200 122 16 O 1S -0.00423 0.01196 0.00111 0.00900 0.00326 123 2S -0.15683 0.25783 -0.02518 0.09518 -0.12028 124 2PX -0.12240 -0.39702 0.14472 0.04284 0.23915 125 2PY -0.08968 -0.10806 -0.03654 0.20877 -0.05082 126 2PZ -0.23225 0.18431 0.11802 0.06987 0.13492 127 3S -0.10054 -0.55960 -0.07729 -0.14230 -0.03133 128 3PX 0.56322 0.77766 -0.29723 -0.16019 -0.67255 129 3PY 0.09986 0.21022 0.10447 -0.42566 -0.03542 130 3PZ 0.59522 -0.25790 -0.33315 -0.06771 -0.46672 131 4XX -0.04336 0.09723 -0.01599 0.08110 0.04906 132 4YY -0.09672 -0.04116 -0.00553 0.01890 -0.11273 133 4ZZ -0.00870 0.17027 0.01693 -0.01937 0.00399 134 4XY -0.00869 -0.01472 0.01114 0.03096 0.02198 135 4XZ -0.07639 0.04401 -0.03096 0.03056 -0.04268 136 4YZ -0.01634 0.07223 0.05051 0.06142 0.06771 137 17 C 1S -0.00017 -0.00411 -0.00004 0.02478 -0.05852 138 2S -0.00225 -0.04878 -0.00074 0.47351 -0.90357 139 2PX -0.00224 -0.07853 0.00030 -0.27465 0.04640 140 2PY 0.04942 -0.00160 0.02977 0.00012 -0.00018 141 2PZ -0.00409 -0.12854 -0.00021 0.02774 0.04696 142 3S -0.00034 -0.04752 0.00073 -0.43089 2.59710 143 3PX -0.00949 -0.28584 -0.00118 0.42043 -0.20991 144 3PY 0.60709 -0.01846 -0.38462 0.00022 -0.00112 145 3PZ 0.02207 0.68583 0.00162 -0.43819 -0.33707 146 4XX -0.00051 -0.01562 0.00007 -0.02633 -0.03828 147 4YY 0.00199 0.06471 -0.00004 0.10319 0.04401 148 4ZZ -0.00345 -0.10731 -0.00022 0.01129 -0.07021 149 4XY -0.04816 0.00155 0.03784 -0.00006 0.00013 150 4XZ -0.00586 -0.18349 -0.00026 0.02916 -0.02002 151 4YZ -0.06279 0.00196 0.00506 0.00001 0.00023 152 18 C 1S -0.00007 0.00542 -0.00344 -0.00488 -0.00756 153 2S 0.62402 -0.25377 -0.03375 0.08337 -0.15297 154 2PX -0.11593 0.16421 -0.01244 -0.00836 0.10243 155 2PY -0.12181 -0.06009 0.10831 0.05928 -0.10895 156 2PZ 0.12209 0.06889 0.10837 0.10920 0.01669 157 3S -2.43385 0.73148 1.11187 -0.17073 0.06018 158 3PX -0.75501 -0.03609 0.23990 0.15866 -0.58636 159 3PY 1.10299 0.18847 -0.82224 -0.37121 0.27742 160 3PZ -0.91346 0.07425 -0.32760 -0.00495 -0.37578 161 4XX -0.01508 0.06110 0.02479 -0.12571 -0.16240 162 4YY 0.00190 -0.03779 0.00752 0.00598 0.04621 163 4ZZ -0.01475 -0.01511 -0.00658 0.09151 0.03238 164 4XY 0.01833 0.11040 -0.03096 0.13423 0.04384 165 4XZ 0.01005 -0.06033 0.03773 -0.00461 0.01970 166 4YZ 0.00321 -0.00765 0.04786 -0.05576 0.03173 167 19 H 1S -0.00066 -0.01549 -0.00023 0.07432 -0.26868 168 2S -0.01315 -0.40560 -0.00121 0.46415 -0.14081 169 20 H 1S 0.00715 0.22870 0.00020 0.07468 -0.25264 170 2S 0.00086 0.02542 0.00045 -0.24999 -0.38277 171 21 O 1S 0.00497 0.01166 -0.00112 0.00902 0.00332 172 2S 0.17273 0.24737 0.02533 0.09580 -0.11938 173 2PX 0.09711 -0.40346 -0.14594 0.04269 0.23862 174 2PY -0.08239 0.11365 -0.03567 -0.20922 0.05130 175 2PZ 0.24313 0.17008 -0.11741 0.06977 0.13363 176 3S 0.06477 -0.56451 0.07699 -0.14282 -0.03610 177 3PX -0.51314 0.81025 0.29974 -0.16041 -0.66971 178 3PY 0.08608 -0.21667 0.10257 0.42662 0.03486 179 3PZ -0.60999 -0.22170 0.33188 -0.06749 -0.46308 180 4XX 0.04937 0.09435 0.01599 0.08118 0.04944 181 4YY 0.09388 -0.04717 0.00525 0.01925 -0.11250 182 4ZZ 0.01949 0.16934 -0.01651 -0.01930 0.00409 183 4XY -0.00774 0.01510 0.01132 -0.03099 -0.02174 184 4XZ 0.07897 0.03902 0.03096 0.03084 -0.04274 185 4YZ -0.02072 -0.07129 0.05040 -0.06132 -0.06768 186 22 H 1S -0.18229 0.07047 -0.10678 0.19945 -0.08514 187 2S -0.20780 -0.25176 0.07020 -0.08944 -0.34202 188 23 H 1S 0.18605 0.05877 0.10640 0.20017 -0.08708 189 2S 0.19202 -0.26360 -0.07116 -0.08940 -0.34390 116 117 118 119 120 V V V V V Eigenvalues -- 1.29234 1.37841 1.37965 1.42829 1.44447 1 1 C 1S -0.03302 -0.00035 -0.02305 0.00373 -0.00094 2 2S -0.57163 -0.02690 -0.42821 0.02301 -0.19413 3 2PX 0.02413 -0.04499 -0.02892 -0.01097 -0.01650 4 2PY -0.05692 -0.01454 -0.04769 0.02484 0.13646 5 2PZ 0.18377 -0.00046 -0.11519 -0.05502 -0.11340 6 3S 2.39783 0.01812 1.95220 -0.48104 -0.40000 7 3PX -0.61907 0.07475 0.93761 -0.18457 0.41585 8 3PY 0.01430 0.01341 -0.26992 -0.20752 -0.93807 9 3PZ -1.26449 -0.00157 0.74834 -0.08358 0.59873 10 4XX -0.05740 0.16838 -0.08642 -0.01581 -0.20294 11 4YY -0.01007 -0.01793 -0.00564 0.04833 -0.03775 12 4ZZ -0.00701 -0.15381 0.05469 -0.05626 0.21889 13 4XY 0.08064 0.03326 -0.01693 0.00091 -0.03552 14 4XZ -0.04941 -0.02573 -0.01086 0.08395 -0.01852 15 4YZ 0.02736 -0.05075 0.02553 -0.05570 0.08796 16 2 C 1S 0.03288 -0.00040 0.02303 0.00374 -0.00103 17 2S 0.56809 -0.02798 0.42832 0.02334 -0.19519 18 2PX -0.02482 -0.04503 0.02887 -0.01089 -0.01637 19 2PY -0.05763 0.01461 -0.04736 -0.02482 -0.13674 20 2PZ -0.18445 -0.00075 0.11537 -0.05493 -0.11336 21 3S -2.39062 0.02317 -1.95038 -0.48192 -0.40023 22 3PX 0.62403 0.07723 -0.93813 -0.18519 0.41503 23 3PY 0.01653 -0.01329 -0.27186 0.20772 0.94224 24 3PZ 1.26883 0.00048 -0.74935 -0.08386 0.59581 25 4XX 0.05747 0.16816 0.08698 -0.01578 -0.20397 26 4YY 0.00931 -0.01795 0.00562 0.04833 -0.03764 27 4ZZ 0.00744 -0.15363 -0.05522 -0.05626 0.21986 28 4XY 0.08015 -0.03329 -0.01699 -0.00089 0.03563 29 4XZ 0.04908 -0.02571 0.01080 0.08398 -0.01893 30 4YZ 0.02779 0.05074 0.02557 0.05569 -0.08811 31 3 C 1S 0.01322 0.00235 -0.00271 -0.04329 0.01636 32 2S -0.13358 0.04690 -0.08401 -0.47650 0.25375 33 2PX 0.06067 0.02517 -0.01674 -0.04384 0.06568 34 2PY -0.17659 0.06424 -0.00343 -0.01806 0.13792 35 2PZ 0.11652 0.00046 0.04895 0.00028 0.02268 36 3S -0.39282 0.14509 0.96417 1.50218 -0.70077 37 3PX -0.67438 -0.09770 -0.05775 0.10839 -0.50817 38 3PY 0.37615 0.05986 0.21918 -0.04368 -1.02939 39 3PZ -0.31011 0.21992 -0.72348 -0.13219 -0.63293 40 4XX 0.00819 -0.11933 -0.07530 -0.01448 0.21104 41 4YY 0.05624 -0.00563 -0.01572 0.04171 -0.05542 42 4ZZ -0.03981 0.11623 0.07487 -0.09467 -0.14080 43 4XY 0.06915 0.08668 -0.01843 0.08767 0.05322 44 4XZ -0.01208 0.02080 -0.01327 0.12474 0.13177 45 4YZ -0.06205 -0.10887 -0.03387 -0.04908 0.14568 46 4 C 1S 0.00903 0.02261 -0.02585 -0.00544 -0.00152 47 2S 0.23002 0.31682 -0.32859 -0.24996 0.18906 48 2PX -0.13854 0.12220 0.18832 -0.10340 -0.09892 49 2PY -0.02407 0.08106 0.04444 -0.06159 0.04226 50 2PZ 0.04159 -0.15358 -0.04249 0.14921 -0.14409 51 3S -0.73496 -0.61054 1.24666 0.04023 0.58930 52 3PX 0.94105 -0.20910 -1.00685 0.32203 0.17274 53 3PY -0.55422 0.03023 0.04051 0.17110 -0.20253 54 3PZ -0.55004 0.31389 0.27979 -0.10425 -0.23011 55 4XX -0.01951 0.04625 0.01966 -0.06087 -0.13154 56 4YY 0.00523 0.03363 -0.00052 -0.01464 -0.00929 57 4ZZ 0.04088 -0.04649 -0.06763 0.06206 0.15061 58 4XY 0.01441 0.00389 0.03829 -0.15825 -0.23674 59 4XZ -0.09399 -0.02801 0.09799 -0.12222 -0.14471 60 4YZ -0.02102 0.14167 0.01407 -0.01635 0.09425 61 5 C 1S -0.00880 0.02260 0.02586 -0.00544 -0.00174 62 2S -0.22680 0.31663 0.32838 -0.25004 0.18645 63 2PX 0.13712 0.12253 -0.18802 -0.10345 -0.09879 64 2PY -0.02396 -0.08108 0.04432 0.06156 -0.04254 65 2PZ -0.04203 -0.15361 0.04240 0.14927 -0.14449 66 3S 0.72737 -0.61017 -1.24740 0.04025 0.60086 67 3PX -0.93916 -0.21128 1.00642 0.32300 0.17005 68 3PY -0.55747 -0.03109 0.04077 -0.17095 0.19681 69 3PZ 0.54917 0.31485 -0.27865 -0.10473 -0.22865 70 4XX 0.01998 0.04645 -0.01920 -0.06082 -0.13128 71 4YY -0.00496 0.03374 0.00053 -0.01467 -0.00904 72 4ZZ -0.04106 -0.04683 0.06716 0.06203 0.14991 73 4XY 0.01377 -0.00394 0.03776 0.15828 0.23663 74 4XZ 0.09385 -0.02786 -0.09779 -0.12224 -0.14462 75 4YZ -0.02158 -0.14178 0.01393 0.01637 -0.09482 76 6 C 1S -0.01326 0.00227 0.00275 -0.04329 0.01645 77 2S 0.13368 0.04556 0.08432 -0.47603 0.25463 78 2PX -0.06135 0.02490 0.01671 -0.04353 0.06441 79 2PY -0.17732 -0.06437 -0.00322 0.01810 -0.13862 80 2PZ -0.11676 0.00068 -0.04915 0.00008 0.02232 81 3S 0.39149 0.15125 -0.96549 1.50072 -0.70650 82 3PX 0.67783 -0.09739 0.05839 0.10777 -0.50271 83 3PY 0.38329 -0.06009 0.21626 0.04327 1.03498 84 3PZ 0.31256 0.21840 0.72528 -0.13153 -0.63083 85 4XX -0.00818 -0.11950 0.07474 -0.01466 0.21026 86 4YY -0.05676 -0.00586 0.01587 0.04178 -0.05557 87 4ZZ 0.04043 0.11649 -0.07441 -0.09456 -0.13989 88 4XY 0.06894 -0.08665 -0.01839 -0.08760 -0.05327 89 4XZ 0.01172 0.02075 0.01296 0.12475 0.13186 90 4YZ -0.06189 0.10906 -0.03345 0.04904 -0.14457 91 7 H 1S 0.10274 0.11062 -0.05051 -0.21164 -0.08871 92 2S 0.18626 -0.03155 0.04278 -0.18980 -0.35031 93 8 H 1S 0.46737 0.01543 -0.08838 -0.01318 0.32056 94 2S 0.79279 0.03151 -0.23082 -0.00241 0.45459 95 9 H 1S -0.46624 0.01531 0.08772 -0.01318 0.32066 96 2S -0.79078 0.03099 0.22996 -0.00228 0.45464 97 10 H 1S -0.10439 0.11019 0.05130 -0.21143 -0.08916 98 2S -0.18854 -0.03220 -0.04172 -0.18946 -0.35192 99 11 H 1S -0.19519 0.13824 0.22523 -0.01230 0.03209 100 2S -0.32541 -0.19109 0.44562 0.16783 0.05369 101 12 H 1S 0.16590 0.13571 -0.06092 -0.01115 -0.04227 102 2S 0.05679 0.11148 -0.09536 -0.23267 -0.06334 103 13 H 1S 0.19637 0.13860 -0.22520 -0.01258 0.03309 104 2S 0.32792 -0.19050 -0.44618 0.16763 0.05488 105 14 H 1S -0.16495 0.13532 0.06107 -0.01092 -0.04226 106 2S -0.05619 0.11095 0.09528 -0.23259 -0.06325 107 15 C 1S -0.01408 -0.01350 -0.02230 0.03418 -0.02508 108 2S -0.35798 -0.26457 -0.34884 0.59424 -0.32700 109 2PX 0.20044 0.03579 0.01043 -0.10878 0.07058 110 2PY 0.00526 -0.01535 0.00167 0.02291 -0.06376 111 2PZ 0.05111 -0.13180 -0.09245 0.16243 -0.04890 112 3S 0.43740 0.34643 1.71017 -1.40483 0.71600 113 3PX -1.34592 0.10689 0.01828 -0.10632 0.07107 114 3PY 0.07482 0.03523 1.93371 0.26803 0.02573 115 3PZ -0.82003 0.27675 0.17265 -0.58412 0.34433 116 4XX 0.03503 0.05022 -0.18778 0.20771 -0.01241 117 4YY -0.01203 -0.00913 0.01628 0.09568 -0.05001 118 4ZZ -0.08990 -0.07834 0.13570 -0.30685 0.03924 119 4XY -0.00034 -0.26254 0.03259 0.06218 -0.16989 120 4XZ -0.05206 -0.14745 -0.06049 0.03813 -0.00406 121 4YZ -0.02928 0.13716 0.00028 0.10571 0.03203 122 16 O 1S -0.00719 0.01880 0.00579 -0.01740 0.01077 123 2S -0.11905 0.13812 -0.01664 -0.16047 0.07483 124 2PX 0.10200 0.16545 0.32960 0.05526 0.01633 125 2PY 0.08262 -0.03266 0.12967 0.05069 -0.01189 126 2PZ 0.21401 -0.13361 0.12908 0.08144 -0.02408 127 3S 0.62458 -0.74147 -0.24009 0.68505 -0.33835 128 3PX -0.46404 -0.33890 -0.91798 -0.48102 0.16159 129 3PY -0.13592 -0.11077 -0.53918 -0.10526 -0.01858 130 3PZ -0.57631 0.26927 -0.53694 -0.28159 0.21233 131 4XX -0.07848 0.00464 0.10273 -0.25031 0.03520 132 4YY -0.01657 -0.06540 0.07636 -0.00640 0.00287 133 4ZZ 0.00346 0.22187 -0.17202 0.08771 0.03144 134 4XY 0.03041 0.13689 0.10131 0.06023 0.00507 135 4XZ 0.01041 0.02149 -0.10476 0.07055 0.02084 136 4YZ 0.03220 -0.03507 0.00677 -0.13673 0.02809 137 17 C 1S 0.00020 -0.01558 -0.00001 -0.02486 0.02013 138 2S 0.00300 -0.39599 -0.00015 -0.20618 0.21137 139 2PX -0.00019 0.00518 -0.00003 0.02698 -0.03305 140 2PY -0.05664 0.00021 -0.16443 -0.00016 0.00018 141 2PZ -0.00012 0.00006 -0.00005 -0.02572 0.02506 142 3S -0.00870 1.06831 0.00029 0.87906 -0.64191 143 3PX 0.00087 0.16525 0.00009 -0.28783 0.28499 144 3PY -0.41600 0.00097 -0.87846 -0.00069 0.00085 145 3PZ 0.00094 -0.39863 -0.00041 0.01651 -0.18125 146 4XX 0.00015 -0.14215 -0.00014 -0.04640 -0.00876 147 4YY -0.00015 0.08709 -0.00004 -0.01184 0.02557 148 4ZZ 0.00022 0.04716 0.00016 0.04187 0.00777 149 4XY 0.07233 -0.00005 -0.02031 0.00027 -0.00250 150 4XZ 0.00005 -0.08070 -0.00005 0.07006 -0.02165 151 4YZ 0.03543 -0.00013 0.25670 -0.00018 0.00272 152 18 C 1S 0.01410 -0.01350 0.02229 0.03421 -0.02500 153 2S 0.35896 -0.26502 0.34850 0.59475 -0.32530 154 2PX -0.20115 0.03580 -0.01046 -0.10877 0.07035 155 2PY 0.00613 0.01551 0.00154 -0.02309 0.06424 156 2PZ -0.05138 -0.13195 0.09232 0.16253 -0.04948 157 3S -0.43775 0.34943 -1.70918 -1.40807 0.70877 158 3PX 1.34982 0.10771 -0.01790 -0.10664 0.06496 159 3PY 0.07228 -0.03967 1.93423 -0.26393 -0.03348 160 3PZ 0.82321 0.27726 -0.17155 -0.58544 0.34824 161 4XX -0.03411 0.05013 0.18794 0.20758 -0.01172 162 4YY 0.01169 -0.00897 -0.01627 0.09574 -0.04986 163 4ZZ 0.08984 -0.07835 -0.13588 -0.30684 0.03826 164 4XY -0.00044 0.26255 0.03276 -0.06211 0.16970 165 4XZ 0.05188 -0.14752 0.06028 0.03827 -0.00431 166 4YZ -0.02951 -0.13714 0.00004 -0.10542 -0.03327 167 19 H 1S 0.00090 0.01994 0.00004 -0.14625 0.11453 168 2S 0.00056 -0.08569 0.00000 -0.13279 0.19643 169 20 H 1S 0.00082 -0.16366 -0.00002 -0.04074 -0.00186 170 2S 0.00113 -0.22769 -0.00010 0.05824 -0.04863 171 21 O 1S 0.00718 0.01883 -0.00576 -0.01742 0.01053 172 2S 0.11992 0.13857 0.01692 -0.16071 0.07055 173 2PX -0.10365 0.16596 -0.32949 0.05496 0.01644 174 2PY 0.08245 0.03234 0.12975 -0.05052 0.01258 175 2PZ -0.21473 -0.13335 -0.12939 0.08107 -0.02172 176 3S -0.62464 -0.74303 0.23898 0.68615 -0.32675 177 3PX 0.46878 -0.34045 0.91774 -0.48007 0.15957 178 3PY -0.13652 0.11209 -0.53941 0.10437 0.01753 179 3PZ 0.57913 0.26838 0.53744 -0.28044 0.20467 180 4XX 0.07831 0.00473 -0.10275 -0.25000 0.03108 181 4YY 0.01724 -0.06509 -0.07638 -0.00675 0.00178 182 4ZZ -0.00347 0.22183 0.17237 0.08754 0.03330 183 4XY 0.03059 -0.13707 0.10105 -0.06033 -0.00266 184 4XZ -0.01014 0.02141 0.10488 0.07054 0.02030 185 4YZ 0.03254 0.03492 0.00677 0.13688 -0.03085 186 22 H 1S 0.27119 0.00992 -0.17918 0.07215 -0.02903 187 2S 0.27843 0.12323 -0.29367 0.06611 0.04207 188 23 H 1S -0.27072 0.00949 0.17920 0.07254 -0.03103 189 2S -0.27586 0.12231 0.29370 0.06721 0.03791 121 122 123 124 125 V V V V V Eigenvalues -- 1.45100 1.48259 1.50280 1.51873 1.53107 1 1 C 1S -0.00635 0.00076 0.04017 -0.00236 -0.00477 2 2S -0.07541 0.18013 0.70849 -0.11335 -0.23027 3 2PX 0.00672 0.10151 0.02663 -0.06444 -0.20611 4 2PY 0.02126 -0.05476 0.02076 0.02545 0.04912 5 2PZ -0.01035 0.06251 0.13657 -0.01016 0.00944 6 3S -0.14500 -0.00458 -4.76805 0.91749 0.04626 7 3PX -0.03531 -0.18077 -1.69505 0.81334 0.27918 8 3PY -0.27454 0.19324 2.54828 0.30694 -0.33764 9 3PZ -0.19755 -0.02873 -2.11588 0.72249 0.24869 10 4XX -0.07356 -0.13328 0.16626 0.19713 0.22964 11 4YY 0.00740 0.00926 -0.00993 -0.02128 -0.07763 12 4ZZ 0.06832 0.10344 -0.15112 -0.17185 -0.13209 13 4XY -0.01378 -0.10330 -0.03812 -0.00995 -0.38159 14 4XZ -0.03011 0.02487 -0.00972 0.02027 0.06049 15 4YZ 0.01356 0.21219 0.03717 -0.04961 0.26285 16 2 C 1S 0.00633 0.00084 -0.04017 0.00236 -0.00473 17 2S 0.07295 0.18170 -0.70806 0.11325 -0.22944 18 2PX -0.00685 0.10164 -0.02654 0.06436 -0.20601 19 2PY 0.01953 0.05471 0.02089 0.02543 -0.04906 20 2PZ 0.00895 0.06267 -0.13631 0.01005 0.00947 21 3S 0.14016 -0.01655 4.76849 -0.91791 0.04185 22 3PX 0.04067 -0.18521 1.69529 -0.81322 0.27771 23 3PY -0.26262 -0.19739 2.54671 0.30729 0.33558 24 3PZ 0.20544 -0.03405 2.11634 -0.72278 0.24715 25 4XX 0.07080 -0.13328 -0.16623 -0.19700 0.22984 26 4YY -0.00792 0.00930 0.00993 0.02126 -0.07770 27 4ZZ -0.06531 0.10340 0.15110 0.17183 -0.13220 28 4XY -0.01321 0.10344 -0.03754 -0.01012 0.38153 29 4XZ 0.02980 0.02473 0.00984 -0.02043 0.06056 30 4YZ 0.01215 -0.21240 0.03654 -0.04922 -0.26295 31 3 C 1S 0.00569 0.03027 -0.00257 -0.02775 0.00350 32 2S 0.08733 0.30248 0.31339 -0.60255 0.22115 33 2PX -0.07859 0.07297 0.23169 -0.12440 0.01189 34 2PY 0.06556 -0.00261 0.09854 -0.01086 0.01396 35 2PZ -0.03155 -0.01813 0.02226 0.04717 0.00752 36 3S -0.46574 -1.18742 -2.60036 2.12968 -0.83717 37 3PX 0.44352 -0.13707 0.01976 0.04448 -0.15648 38 3PY -0.53301 0.10726 -2.20718 0.37214 -0.43450 39 3PZ 0.04155 -0.40126 -0.63126 -0.56939 -0.67178 40 4XX -0.05914 0.11887 0.01993 0.28001 -0.02067 41 4YY -0.03345 -0.07134 -0.10175 -0.09752 0.05572 42 4ZZ 0.08175 -0.02084 -0.00302 -0.18204 -0.03531 43 4XY -0.03509 -0.20322 -0.11608 -0.00779 0.04515 44 4XZ 0.00360 -0.11485 0.05335 0.00919 0.02270 45 4YZ -0.06826 0.09221 0.21984 0.11532 -0.10086 46 4 C 1S -0.02551 -0.03288 -0.03131 -0.00041 -0.01885 47 2S -0.29678 -0.43875 -0.38471 -0.02931 -0.27321 48 2PX 0.04634 -0.04720 -0.09517 -0.03180 -0.03737 49 2PY 0.03511 -0.02012 0.02687 -0.03741 -0.05827 50 2PZ -0.04331 -0.01244 -0.04402 0.07075 -0.06658 51 3S 1.34167 1.41022 2.76331 -0.33176 1.12528 52 3PX -0.41368 -0.01707 0.50649 -0.27797 -0.01948 53 3PY 0.53243 -0.36268 0.39829 -0.07489 -0.21034 54 3PZ 0.14362 -0.22136 -0.77054 0.08306 -0.31972 55 4XX 0.01108 0.13172 -0.11827 0.01550 0.04753 56 4YY 0.01541 -0.04539 -0.00696 -0.01617 0.04304 57 4ZZ -0.05369 -0.11566 0.09917 -0.00017 -0.09902 58 4XY 0.01312 0.19360 -0.04428 -0.07469 -0.01921 59 4XZ 0.03925 0.09507 0.01846 -0.07303 -0.10773 60 4YZ 0.05090 0.00991 0.02433 -0.02538 0.17146 61 5 C 1S 0.02546 -0.03299 0.03122 0.00048 -0.01886 62 2S 0.29916 -0.43999 0.38326 0.03036 -0.27349 63 2PX -0.04750 -0.04713 0.09504 0.03199 -0.03741 64 2PY 0.03443 0.01998 0.02719 -0.03760 0.05825 65 2PZ 0.04120 -0.01274 0.04416 -0.07084 -0.06658 66 3S -1.33266 1.41871 -2.76001 0.32891 1.12707 67 3PX 0.41548 -0.01723 -0.50705 0.27799 -0.01856 68 3PY 0.53570 0.36082 0.39824 -0.07511 0.21003 69 3PZ -0.14624 -0.22237 0.76981 -0.08238 -0.32015 70 4XX -0.01265 0.13141 0.11863 -0.01563 0.04755 71 4YY -0.01559 -0.04537 0.00700 0.01626 0.04314 72 4ZZ 0.05554 -0.11547 -0.09965 0.00027 -0.09915 73 4XY 0.01593 -0.19368 -0.04487 -0.07453 0.01923 74 4XZ -0.04094 0.09539 -0.01809 0.07294 -0.10763 75 4YZ 0.04965 -0.01003 0.02450 -0.02562 -0.17148 76 6 C 1S -0.00541 0.03032 0.00260 0.02774 0.00348 77 2S -0.08324 0.30418 -0.31323 0.60242 0.22133 78 2PX 0.07961 0.07346 -0.23181 0.12445 0.01213 79 2PY 0.06373 0.00226 0.09871 -0.01079 -0.01404 80 2PZ 0.03183 -0.01815 -0.02216 -0.04725 0.00754 81 3S 0.45413 -1.19642 2.59852 -2.12839 -0.83887 82 3PX -0.45055 -0.13572 -0.01986 -0.04488 -0.15615 83 3PY -0.51969 -0.10101 -2.20703 0.37094 0.43625 84 3PZ -0.05024 -0.40192 0.62985 0.57047 -0.67199 85 4XX 0.06196 0.11852 -0.01978 -0.28024 -0.02092 86 4YY 0.03270 -0.07144 0.10160 0.09751 0.05559 87 4ZZ -0.08357 -0.02055 0.00311 0.18224 -0.03503 88 4XY -0.03558 0.20342 -0.11553 -0.00778 -0.04500 89 4XZ -0.00209 -0.11478 -0.05378 -0.00910 0.02265 90 4YZ -0.07031 -0.09240 0.21993 0.11534 0.10080 91 7 H 1S -0.06545 0.16539 -0.28545 -0.07250 -0.06590 92 2S -0.15810 0.14452 -0.50837 -0.10538 -0.06983 93 8 H 1S -0.00251 0.00896 0.40543 -0.05239 0.02490 94 2S -0.02258 -0.11714 0.85562 -0.21145 0.18798 95 9 H 1S 0.00672 0.00970 -0.40559 0.05227 0.02517 96 2S 0.02848 -0.11545 -0.85598 0.21148 0.18859 97 10 H 1S 0.06465 0.16471 0.28542 0.07261 -0.06611 98 2S 0.15382 0.14331 0.50835 0.10563 -0.07018 99 11 H 1S 0.12067 -0.17568 -0.05162 0.13780 -0.04274 100 2S 0.19180 -0.08900 -0.06610 -0.02620 -0.05108 101 12 H 1S 0.00594 -0.09010 0.21977 -0.02373 -0.09390 102 2S -0.00499 -0.29009 0.31652 -0.17652 -0.07062 103 13 H 1S -0.12037 -0.17559 0.05110 -0.13736 -0.04291 104 2S -0.19152 -0.08846 0.06602 0.02621 -0.05116 105 14 H 1S -0.00650 -0.08968 -0.21988 0.02390 -0.09370 106 2S 0.00406 -0.28954 -0.31711 0.17715 -0.07028 107 15 C 1S 0.00453 -0.01030 -0.00322 0.01714 -0.00125 108 2S 0.13863 -0.11991 0.39126 -0.05572 0.17242 109 2PX -0.03387 0.07601 -0.16181 0.05623 -0.11792 110 2PY -0.04804 -0.02052 -0.07199 -0.06562 -0.05171 111 2PZ -0.06140 0.00237 0.08908 0.01912 0.05259 112 3S -0.50489 0.33656 -0.91847 1.08285 -0.20915 113 3PX -0.40243 -0.11578 -0.06412 0.63752 0.30755 114 3PY 0.78786 -0.06326 0.26703 1.32219 0.17849 115 3PZ 0.31972 -0.00584 -0.44233 0.39555 0.09083 116 4XX 0.00858 0.18016 -0.10680 0.02441 -0.09390 117 4YY 0.00863 -0.04140 -0.00493 0.00031 0.05772 118 4ZZ -0.03413 -0.13160 0.05351 0.05593 -0.00977 119 4XY 0.01954 -0.11010 0.00369 0.03173 0.06785 120 4XZ -0.02120 -0.02000 0.09548 -0.02850 0.02356 121 4YZ 0.09304 0.13742 0.02088 0.03964 -0.07241 122 16 O 1S -0.01894 0.00229 -0.00942 0.03452 0.01292 123 2S -0.36168 0.00430 -0.24223 0.64274 0.20374 124 2PX 0.04717 0.02187 0.14041 0.00340 0.00463 125 2PY -0.05025 0.02483 -0.01950 0.18674 0.06103 126 2PZ 0.18063 -0.04534 0.09977 0.10589 -0.01493 127 3S 0.93301 -0.00882 0.68408 -1.69439 -0.60299 128 3PX -0.25822 -0.02578 -0.47466 -0.09547 -0.05658 129 3PY 0.04312 -0.04755 -0.00047 -0.72079 -0.26769 130 3PZ -0.62171 0.22531 -0.31885 -0.26742 -0.00574 131 4XX -0.29012 -0.17058 0.00496 0.05110 0.11587 132 4YY -0.08801 0.06888 -0.05096 0.33562 0.05736 133 4ZZ 0.09922 0.10167 -0.12752 0.08924 -0.01875 134 4XY -0.17932 0.04202 -0.01669 -0.08150 0.02178 135 4XZ -0.06932 0.07506 -0.07197 0.12106 0.02911 136 4YZ 0.21175 -0.12274 0.03906 0.05703 0.03632 137 17 C 1S 0.00013 0.00765 -0.00001 0.00000 -0.00315 138 2S 0.00131 0.17916 0.00004 -0.00014 -0.02877 139 2PX -0.00025 -0.04576 -0.00004 -0.00002 -0.07157 140 2PY -0.03989 -0.00002 -0.03285 -0.23419 0.00004 141 2PZ 0.00015 0.05060 0.00002 -0.00007 -0.02312 142 3S -0.00388 -0.44429 0.00012 0.00039 0.50098 143 3PX 0.00195 0.17731 -0.00013 0.00012 -0.02462 144 3PY -0.19387 0.00028 -0.25660 -0.60494 0.00020 145 3PZ -0.00149 -0.33733 -0.00029 -0.00014 -0.09570 146 4XX -0.00007 -0.05729 -0.00005 0.00004 -0.02678 147 4YY 0.00037 -0.02442 -0.00006 0.00005 0.05932 148 4ZZ -0.00012 0.08095 0.00009 -0.00007 -0.02427 149 4XY 0.36623 -0.00004 -0.01673 0.15450 0.00003 150 4XZ -0.00011 0.08848 0.00011 -0.00004 0.01458 151 4YZ -0.37788 -0.00008 0.08073 -0.04362 -0.00006 152 18 C 1S -0.00490 -0.01035 0.00325 -0.01718 -0.00122 153 2S -0.14379 -0.11902 -0.39088 0.05534 0.17310 154 2PX 0.03493 0.07548 0.16184 -0.05628 -0.11813 155 2PY -0.04713 0.02070 -0.07207 -0.06552 0.05176 156 2PZ 0.06061 0.00242 -0.08896 -0.01931 0.05270 157 3S 0.51571 0.33472 0.91779 -1.08183 -0.21138 158 3PX 0.40360 -0.11608 0.06385 -0.63714 0.30774 159 3PY 0.78752 0.06165 0.26709 1.32242 -0.17843 160 3PZ -0.31427 -0.00624 0.44168 -0.39439 0.09053 161 4XX -0.00884 0.17975 0.10722 -0.02493 -0.09395 162 4YY -0.00945 -0.04127 0.00495 -0.00036 0.05765 163 4ZZ 0.03487 -0.13151 -0.05390 -0.05541 -0.00965 164 4XY 0.02203 0.11005 0.00346 0.03194 -0.06786 165 4XZ 0.02102 -0.01979 -0.09548 0.02855 0.02361 166 4YZ 0.09269 -0.13743 0.02079 0.03968 0.07234 167 19 H 1S 0.00078 0.03957 -0.00008 0.00006 -0.01991 168 2S 0.00140 0.32763 0.00024 -0.00019 -0.02998 169 20 H 1S -0.00006 0.02537 0.00004 -0.00008 -0.00203 170 2S -0.00044 -0.03313 0.00002 -0.00014 -0.10393 171 21 O 1S 0.01912 0.00223 0.00941 -0.03448 0.01291 172 2S 0.36290 0.00293 0.24221 -0.64253 0.20353 173 2PX -0.04680 0.02236 -0.14044 -0.00326 0.00477 174 2PY -0.05005 -0.02457 -0.01957 0.18682 -0.06099 175 2PZ -0.18105 -0.04511 -0.09984 -0.10585 -0.01485 176 3S -0.93878 -0.00554 -0.68365 1.69327 -0.60242 177 3PX 0.26025 -0.02722 0.47436 0.09545 -0.05711 178 3PY 0.04347 0.04703 -0.00045 -0.72077 0.26770 179 3PZ 0.62477 0.22434 0.31892 0.26720 -0.00599 180 4XX 0.29073 -0.17070 -0.00533 -0.05066 0.11587 181 4YY 0.08789 0.06836 0.05113 -0.33572 0.05741 182 4ZZ -0.09851 0.10132 0.12765 -0.08934 -0.01892 183 4XY -0.17949 -0.04198 -0.01679 -0.08140 -0.02179 184 4XZ 0.06953 0.07464 0.07213 -0.12121 0.02900 185 4YZ 0.21135 0.12253 0.03932 0.05660 -0.03628 186 22 H 1S -0.18219 -0.06720 0.00608 -0.20985 0.06854 187 2S -0.37215 -0.07171 -0.05523 -0.32987 0.11771 188 23 H 1S 0.18182 -0.06729 -0.00612 0.20980 0.06835 189 2S 0.37266 -0.07240 0.05492 0.33015 0.11765 126 127 128 129 130 V V V V V Eigenvalues -- 1.62211 1.64710 1.66557 1.71388 1.73664 1 1 C 1S 0.02302 0.00453 0.03620 0.00610 0.00567 2 2S 0.34211 -0.03898 0.72574 0.03623 0.02178 3 2PX 0.04857 -0.09217 0.16382 -0.00173 0.00221 4 2PY 0.02596 0.05672 0.00830 -0.07178 0.03081 5 2PZ 0.00888 -0.03778 0.02395 -0.05380 -0.03521 6 3S -1.72028 -0.48445 -3.44614 -0.19620 -0.35792 7 3PX -0.54459 -0.13575 -1.59057 -0.17932 -0.18622 8 3PY 0.75114 -0.34149 1.46099 0.15568 -0.03333 9 3PZ -0.57836 -0.01586 -1.55829 -0.06600 -0.07296 10 4XX -0.01992 -0.01321 -0.19773 -0.14561 -0.16385 11 4YY -0.01049 0.01891 -0.00568 -0.05462 0.06503 12 4ZZ 0.04245 0.02095 0.17469 0.22408 0.11233 13 4XY -0.01146 -0.18560 -0.00962 0.08094 -0.03104 14 4XZ 0.03306 0.08816 0.11125 -0.02194 -0.00233 15 4YZ 0.02433 0.00203 0.09551 -0.03724 -0.02945 16 2 C 1S -0.02302 0.00449 -0.03621 0.00614 0.00566 17 2S -0.34220 -0.03986 -0.72569 0.03672 0.02149 18 2PX -0.04861 -0.09242 -0.16371 -0.00174 0.00198 19 2PY 0.02599 -0.05672 0.00844 0.07176 -0.03069 20 2PZ -0.00893 -0.03778 -0.02387 -0.05379 -0.03529 21 3S 1.72050 -0.48113 3.44741 -0.19991 -0.35670 22 3PX 0.54502 -0.13369 1.59154 -0.18079 -0.18575 23 3PY 0.75089 0.34262 1.45976 -0.15684 0.03452 24 3PZ 0.57874 -0.01413 1.55900 -0.06766 -0.07244 25 4XX 0.01994 -0.01275 0.19798 -0.14555 -0.16362 26 4YY 0.01041 0.01880 0.00549 -0.05463 0.06505 27 4ZZ -0.04237 0.02064 -0.17477 0.22397 0.11204 28 4XY -0.01146 0.18561 -0.00987 -0.08090 0.03101 29 4XZ -0.03306 0.08800 -0.11129 -0.02186 -0.00222 30 4YZ 0.02427 -0.00189 0.09543 0.03718 0.02952 31 3 C 1S -0.01980 -0.07339 -0.01083 -0.01492 0.00961 32 2S -0.21511 -0.81304 -0.22387 -0.18613 -0.03199 33 2PX -0.00252 -0.09396 -0.04097 -0.00394 0.00909 34 2PY 0.01428 0.03856 -0.02705 0.01740 -0.07589 35 2PZ 0.03662 0.02012 0.12622 0.06311 -0.10497 36 3S 0.13338 2.79587 -1.17265 0.82695 -0.03539 37 3PX 0.38330 0.61340 0.38926 0.18951 -0.13526 38 3PY -0.45902 -0.37289 -0.90984 0.34817 0.53309 39 3PZ -0.09095 -0.09283 -0.17154 -0.06504 -0.20653 40 4XX -0.03576 -0.02016 -0.18943 0.11993 0.06907 41 4YY -0.03578 -0.05627 -0.00963 -0.07109 -0.04289 42 4ZZ 0.05533 -0.00198 0.18658 -0.01227 0.01370 43 4XY 0.08690 -0.15819 0.20963 -0.05417 0.06448 44 4XZ 0.00738 -0.05482 0.00573 -0.11062 -0.00234 45 4YZ -0.05959 0.12528 -0.15258 -0.10042 0.08747 46 4 C 1S 0.00196 0.02249 -0.00228 0.01657 -0.01013 47 2S -0.04930 0.26894 -0.11640 0.23888 -0.05008 48 2PX -0.03502 0.02764 -0.07518 0.02943 -0.01330 49 2PY -0.00389 0.00147 -0.00455 -0.03011 0.09479 50 2PZ -0.01564 0.03268 0.04311 -0.09002 -0.03439 51 3S 0.29431 -1.17678 0.75983 -0.61554 0.38948 52 3PX 0.03369 0.01787 0.24321 -0.10253 0.08487 53 3PY 0.22945 0.42444 0.34454 0.05420 -0.34449 54 3PZ 0.16571 0.24901 -0.26218 0.33178 0.01817 55 4XX 0.00789 -0.00831 -0.03036 -0.00500 0.11744 56 4YY 0.00461 0.02573 0.01715 0.19366 -0.08437 57 4ZZ 0.00137 -0.02454 0.02654 -0.18187 -0.06132 58 4XY -0.01825 0.02646 0.01182 -0.01315 0.06957 59 4XZ -0.01675 0.14756 -0.08450 -0.06272 -0.01904 60 4YZ 0.03930 -0.09211 0.07769 -0.00636 0.30298 61 5 C 1S -0.00195 0.02249 0.00224 0.01662 -0.00994 62 2S 0.04963 0.26898 0.11601 0.23966 -0.04731 63 2PX 0.03508 0.02775 0.07516 0.02941 -0.01333 64 2PY -0.00399 -0.00149 -0.00441 0.03016 -0.09467 65 2PZ 0.01548 0.03266 -0.04319 -0.09014 -0.03469 66 3S -0.29453 -1.17691 -0.75794 -0.61728 0.37974 67 3PX -0.03388 0.01698 -0.24355 -0.10262 0.08607 68 3PY 0.22970 -0.42414 0.34484 -0.05403 0.34645 69 3PZ -0.16547 0.24892 0.26158 0.33165 0.01919 70 4XX -0.00792 -0.00838 0.03022 -0.00501 0.11765 71 4YY -0.00458 0.02564 -0.01717 0.19364 -0.08425 72 4ZZ -0.00137 -0.02440 -0.02636 -0.18181 -0.06159 73 4XY -0.01825 -0.02641 0.01191 0.01318 -0.06983 74 4XZ 0.01666 0.14768 0.08417 -0.06255 -0.01865 75 4YZ 0.03905 0.09219 0.07762 0.00653 -0.30269 76 6 C 1S 0.01982 -0.07339 0.01096 -0.01489 0.00963 77 2S 0.21554 -0.81262 0.22544 -0.18599 -0.03182 78 2PX 0.00259 -0.09385 0.04110 -0.00391 0.00926 79 2PY 0.01427 -0.03868 -0.02707 -0.01754 0.07575 80 2PZ -0.03667 0.01995 -0.12615 0.06324 -0.10479 81 3S -0.13458 2.79707 1.16718 0.82548 -0.03336 82 3PX -0.38380 0.61310 -0.39052 0.19023 -0.13504 83 3PY -0.45894 0.37260 -0.90934 -0.34658 -0.53364 84 3PZ 0.09106 -0.09294 0.17162 -0.06501 -0.20548 85 4XX 0.03577 -0.01976 0.18955 0.12005 0.06928 86 4YY 0.03575 -0.05628 0.00975 -0.07122 -0.04286 87 4ZZ -0.05540 -0.00242 -0.18674 -0.01217 0.01371 88 4XY 0.08692 0.15852 0.20936 0.05401 -0.06431 89 4XZ -0.00727 -0.05465 -0.00561 -0.11074 -0.00305 90 4YZ -0.05961 -0.12561 -0.15226 0.10033 -0.08769 91 7 H 1S -0.08659 -0.45656 -0.03282 0.04375 0.13175 92 2S -0.19454 -0.45681 -0.28953 0.05968 0.29298 93 8 H 1S 0.11171 -0.04530 0.30913 -0.03869 -0.03730 94 2S 0.20491 0.07598 0.65261 -0.06308 -0.00542 95 9 H 1S -0.11165 -0.04566 -0.30898 -0.03842 -0.03743 96 2S -0.20479 0.07528 -0.65258 -0.06253 -0.00575 97 10 H 1S 0.08676 -0.45673 0.03350 0.04363 0.13171 98 2S 0.19461 -0.45664 0.28978 0.05917 0.29300 99 11 H 1S 0.02297 0.17183 -0.00105 0.03609 0.01166 100 2S -0.00958 0.10345 -0.15692 -0.05240 -0.05635 101 12 H 1S -0.04431 0.09152 0.08998 0.06148 0.01415 102 2S 0.16651 0.09742 -0.00459 0.08147 -0.19629 103 13 H 1S -0.02293 0.17191 0.00072 0.03583 0.01075 104 2S 0.00941 0.10368 0.15680 -0.05264 -0.05712 105 14 H 1S 0.04442 0.09142 -0.09018 0.06126 0.01374 106 2S -0.16639 0.09724 0.00483 0.08140 -0.19657 107 15 C 1S 0.02648 0.04661 0.01460 0.02804 0.02159 108 2S 0.35835 0.64642 0.17502 0.15717 0.17252 109 2PX -0.14598 -0.03061 -0.05274 0.05902 -0.04164 110 2PY -0.07305 -0.05876 0.00336 -0.09885 0.02480 111 2PZ 0.02773 -0.00620 -0.03673 0.02499 0.04224 112 3S -0.94481 -2.05674 0.15944 -0.90681 -1.02818 113 3PX 0.59046 0.02880 1.12699 0.00391 -0.23523 114 3PY 0.77688 0.82615 0.11993 0.67645 0.44445 115 3PZ 0.48675 -0.37289 0.77622 0.03008 -0.13389 116 4XX 0.27115 -0.14346 -0.05622 0.03481 0.08806 117 4YY 0.01436 0.00564 0.01001 0.00635 -0.03609 118 4ZZ -0.24907 0.16671 0.10322 0.02028 0.00438 119 4XY 0.06862 -0.17264 -0.07601 0.14717 0.24668 120 4XZ -0.08166 -0.06179 0.02155 -0.11781 -0.18796 121 4YZ 0.14419 0.20193 0.05650 -0.00398 -0.09966 122 16 O 1S 0.00263 -0.01744 0.03102 0.04471 -0.03609 123 2S -0.03196 -0.18373 0.57592 0.67963 -0.43172 124 2PX 0.06642 0.05638 -0.04709 0.06350 0.02746 125 2PY -0.01396 0.05199 0.07984 0.17579 0.06823 126 2PZ 0.09548 0.09987 -0.02741 0.04716 0.05973 127 3S -0.08197 0.78490 -1.69527 -2.14728 1.55696 128 3PX -0.38620 -0.51751 0.32522 -0.62431 -0.33128 129 3PY -0.15620 -0.15992 -0.31324 -1.11668 0.14506 130 3PZ -0.23736 -0.47655 0.19253 -0.52702 -0.34477 131 4XX -0.27117 -0.01305 0.22672 0.13769 -0.08173 132 4YY 0.13610 -0.14429 0.18186 0.24137 -0.28789 133 4ZZ 0.13581 0.01268 -0.01007 0.09961 0.06605 134 4XY 0.16058 -0.04306 -0.09748 0.06652 0.11549 135 4XZ -0.01968 -0.10962 0.11652 0.13342 -0.21269 136 4YZ -0.30924 0.08025 0.11996 0.09459 0.02072 137 17 C 1S 0.00001 -0.02568 0.00002 -0.07578 0.01225 138 2S -0.00004 -0.23285 0.00009 -0.99564 0.30286 139 2PX -0.00003 0.01240 -0.00004 -0.05611 -0.03405 140 2PY -0.10933 -0.00005 -0.08031 0.00008 0.00002 141 2PZ -0.00010 -0.06877 0.00006 -0.13298 -0.05221 142 3S 0.00044 1.06619 -0.00049 4.34311 -0.74471 143 3PX -0.00006 -0.16574 0.00018 -0.85293 0.21777 144 3PY -0.36084 -0.00019 -0.08277 0.00027 0.00004 145 3PZ -0.00013 0.10621 -0.00037 -0.55364 0.41975 146 4XX -0.00006 0.05725 -0.00006 -0.04208 -0.09744 147 4YY 0.00009 -0.01116 0.00002 0.24216 0.07777 148 4ZZ -0.00001 -0.01865 0.00003 -0.15291 0.01775 149 4XY -0.07833 -0.00006 -0.00004 -0.00005 -0.00004 150 4XZ -0.00007 -0.08136 0.00017 0.02231 -0.26627 151 4YZ 0.16078 0.00013 -0.00602 0.00013 0.00001 152 18 C 1S -0.02654 0.04659 -0.01472 0.02808 0.02164 153 2S -0.35930 0.64605 -0.17638 0.15748 0.17291 154 2PX 0.14599 -0.03038 0.05283 0.05905 -0.04158 155 2PY -0.07283 0.05875 0.00337 0.09901 -0.02456 156 2PZ -0.02781 -0.00618 0.03671 0.02494 0.04213 157 3S 0.94629 -2.05636 -0.15485 -0.90839 -1.03061 158 3PX -0.58991 0.02699 -1.12683 0.00378 -0.23611 159 3PY 0.77662 -0.82616 0.12186 -0.67680 -0.44438 160 3PZ -0.48563 -0.37441 -0.77545 0.03047 -0.13381 161 4XX -0.27118 -0.14334 0.05620 0.03491 0.08808 162 4YY -0.01450 0.00581 -0.00998 0.00630 -0.03626 163 4ZZ 0.24918 0.16633 -0.10338 0.02034 0.00461 164 4XY 0.06873 0.17255 -0.07592 -0.14722 -0.24684 165 4XZ 0.08163 -0.06173 -0.02129 -0.11802 -0.18829 166 4YZ 0.14429 -0.20176 0.05653 0.00389 0.09957 167 19 H 1S 0.00005 -0.12472 0.00015 -0.26370 -0.06743 168 2S -0.00008 -0.22680 0.00017 -0.47678 0.03010 169 20 H 1S -0.00002 -0.14615 0.00010 -0.32508 0.03954 170 2S -0.00004 -0.04859 -0.00009 -0.32435 0.09996 171 21 O 1S -0.00258 -0.01748 -0.03096 0.04471 -0.03612 172 2S 0.03241 -0.18436 -0.57517 0.67953 -0.43233 173 2PX -0.06633 0.05632 0.04701 0.06348 0.02748 174 2PY -0.01401 -0.05196 0.07992 -0.17575 -0.06804 175 2PZ -0.09552 0.09989 0.02721 0.04711 0.05971 176 3S 0.08002 0.78701 1.69245 -2.14705 1.55854 177 3PX 0.38621 -0.51757 -0.32426 -0.62443 -0.33178 178 3PY -0.15562 0.15974 -0.31310 1.11690 -0.14529 179 3PZ 0.23743 -0.47671 -0.19152 -0.52683 -0.34532 180 4XX 0.27141 -0.01330 -0.22672 0.13753 -0.08209 181 4YY -0.13585 -0.14456 -0.18146 0.24155 -0.28777 182 4ZZ -0.13586 0.01274 0.01020 0.09953 0.06595 183 4XY 0.16038 0.04301 -0.09745 -0.06650 -0.11539 184 4XZ 0.01983 -0.10967 -0.11614 0.13320 -0.21316 185 4YZ -0.30938 -0.08025 0.12000 -0.09446 -0.02075 186 22 H 1S -0.35614 0.15050 -0.12978 0.21307 0.23253 187 2S -0.55013 0.35643 -0.30287 0.27192 0.18420 188 23 H 1S 0.35632 0.15088 0.12927 0.21283 0.23232 189 2S 0.55046 0.35694 0.30222 0.27138 0.18371 131 132 133 134 135 V V V V V Eigenvalues -- 1.77199 1.77558 1.79562 1.85594 1.86278 1 1 C 1S -0.01896 -0.00031 0.00094 0.00838 -0.01256 2 2S -0.22552 -0.01664 -0.06784 0.00588 0.08395 3 2PX 0.02583 0.08591 -0.03184 0.02259 0.06454 4 2PY 0.00211 0.13918 0.02662 0.02050 -0.08707 5 2PZ 0.01818 0.13902 -0.04259 0.04977 0.07159 6 3S 1.53873 0.23469 -0.06395 -0.13381 1.12774 7 3PX 0.78611 0.30766 -0.26329 -0.04526 0.37630 8 3PY -0.35535 -0.45088 0.22722 -0.08643 -0.41867 9 3PZ 0.70507 0.30423 -0.31859 -0.02389 0.51166 10 4XX -0.01279 0.06684 -0.10108 -0.01209 0.01191 11 4YY 0.01497 0.10894 0.15954 0.05099 0.12350 12 4ZZ 0.04729 -0.18479 -0.06239 -0.00644 -0.09936 13 4XY -0.03179 -0.03040 -0.07803 -0.01159 0.03820 14 4XZ -0.11795 -0.24891 0.06128 -0.18934 -0.02553 15 4YZ 0.00812 0.12353 -0.13557 0.01608 0.00556 16 2 C 1S 0.01893 -0.00052 0.00093 0.00836 0.01257 17 2S 0.22496 -0.01908 -0.06793 0.00579 -0.08423 18 2PX -0.02488 0.08618 -0.03182 0.02260 -0.06473 19 2PY 0.00042 -0.13931 -0.02653 -0.02056 -0.08703 20 2PZ -0.01656 0.13919 -0.04259 0.04985 -0.07170 21 3S -1.53512 0.25055 -0.06202 -0.13340 -1.12793 22 3PX -0.78189 0.31595 -0.26241 -0.04505 -0.37661 23 3PY -0.34917 0.45433 -0.22618 0.08645 -0.41869 24 3PZ -0.70107 0.31167 -0.31752 -0.02414 -0.51213 25 4XX 0.01396 0.06667 -0.10103 -0.01193 -0.01205 26 4YY -0.01381 0.10911 0.15952 0.05107 -0.12331 27 4ZZ -0.04972 -0.18423 -0.06236 -0.00664 0.09929 28 4XY -0.03144 0.03087 0.07805 0.01174 0.03821 29 4XZ 0.11500 -0.25028 0.06130 -0.18938 0.02578 30 4YZ 0.00677 -0.12347 0.13559 -0.01597 0.00550 31 3 C 1S 0.00314 0.01190 -0.00703 0.00099 -0.01128 32 2S 0.00607 0.15161 -0.42482 -0.02426 0.04419 33 2PX -0.04269 -0.04672 -0.12657 -0.06831 0.05433 34 2PY -0.10021 0.13768 -0.11931 0.04505 0.03171 35 2PZ -0.13866 -0.04176 -0.17075 -0.01593 -0.00601 36 3S -0.44564 -0.50231 0.96976 0.03742 0.58654 37 3PX -0.53217 0.33473 0.12787 0.11891 -0.67076 38 3PY 0.42116 -0.97781 0.88806 0.06481 0.75283 39 3PZ -0.70784 0.01600 0.40233 -0.11143 -0.06956 40 4XX -0.00505 0.04052 -0.03537 0.09808 -0.00488 41 4YY 0.01256 -0.08766 0.01305 -0.07438 -0.13173 42 4ZZ -0.06532 0.07210 0.05423 0.03093 0.12866 43 4XY -0.07296 0.18477 -0.00310 0.13289 -0.32588 44 4XZ 0.17211 -0.00190 0.05028 -0.06329 -0.27223 45 4YZ -0.07928 0.14545 0.20911 0.00595 -0.15726 46 4 C 1S -0.11811 -0.00248 0.01111 -0.00621 -0.01905 47 2S -1.49065 0.00418 0.23322 -0.11571 0.01512 48 2PX -0.01628 0.04657 0.03210 0.01851 -0.12902 49 2PY 0.06118 0.07594 0.22627 0.02119 0.02926 50 2PZ 0.13190 0.07855 0.07387 0.02127 -0.02322 51 3S 5.14023 0.16809 -0.75174 0.29656 -0.00230 52 3PX -0.06480 -0.30782 0.03818 -0.03864 1.40631 53 3PY 0.89314 0.04861 -0.27073 -0.11091 -0.15611 54 3PZ -0.63012 -0.20031 0.26420 -0.00255 -0.06325 55 4XX -0.01253 -0.02498 0.12892 0.03930 0.20142 56 4YY 0.02910 -0.21975 -0.19421 -0.02375 0.05261 57 4ZZ -0.05879 0.25638 0.05557 -0.01249 -0.27055 58 4XY -0.04753 0.08654 0.08544 0.00156 0.21799 59 4XZ -0.13727 0.16358 -0.01442 -0.00444 -0.08143 60 4YZ 0.12013 -0.19890 0.33783 0.00124 0.09028 61 5 C 1S 0.11808 -0.00383 0.01111 -0.00626 0.01907 62 2S 1.49038 -0.01277 0.23326 -0.11615 -0.01496 63 2PX 0.01677 0.04646 0.03196 0.01843 0.12898 64 2PY 0.06055 -0.07669 -0.22623 -0.02131 0.02911 65 2PZ -0.13087 0.07994 0.07388 0.02121 0.02323 66 3S -5.13764 0.22716 -0.75274 0.29900 0.00172 67 3PX 0.06108 -0.30948 0.03902 -0.03801 -1.40629 68 3PY 0.89174 -0.05886 0.27050 0.11072 -0.15578 69 3PZ 0.62766 -0.20754 0.26454 -0.00294 0.06340 70 4XX 0.01184 -0.02533 0.12914 0.03947 -0.20126 71 4YY -0.03158 -0.21948 -0.19402 -0.02367 -0.05257 72 4ZZ 0.06213 0.25601 0.05519 -0.01278 0.27035 73 4XY -0.04855 -0.08593 -0.08559 -0.00173 0.21762 74 4XZ 0.13913 0.16187 -0.01438 -0.00446 0.08113 75 4YZ 0.12299 0.19728 -0.33790 -0.00154 0.08958 76 6 C 1S -0.00303 0.01196 -0.00707 0.00102 0.01127 77 2S -0.00431 0.15199 -0.42534 -0.02394 -0.04477 78 2PX 0.04191 -0.04720 -0.12664 -0.06830 -0.05438 79 2PY -0.10205 -0.13658 0.11946 -0.04521 0.03188 80 2PZ 0.13836 -0.04339 -0.17076 -0.01593 0.00593 81 3S 0.43955 -0.50891 0.97218 0.03635 -0.58531 82 3PX 0.53645 0.32930 0.12752 0.11859 0.67102 83 3PY 0.43405 0.97391 -0.88937 -0.06434 0.75133 84 3PZ 0.70796 0.00835 0.40230 -0.11210 0.06998 85 4XX 0.00541 0.04038 -0.03539 0.09822 0.00473 86 4YY -0.01337 -0.08734 0.01316 -0.07472 0.13179 87 4ZZ 0.06601 0.07127 0.05414 0.03112 -0.12853 88 4XY -0.07505 -0.18414 0.00336 -0.13264 -0.32598 89 4XZ -0.17216 0.00018 0.05001 -0.06345 0.27233 90 4YZ -0.08089 -0.14456 -0.20905 -0.00592 -0.15726 91 7 H 1S 0.12484 -0.06792 0.08961 0.07406 0.18669 92 2S 0.24115 -0.38183 0.20605 0.02547 0.22367 93 8 H 1S -0.14335 0.32929 -0.20655 0.11293 -0.13490 94 2S -0.26623 0.17198 -0.14667 -0.01110 -0.19481 95 9 H 1S 0.14728 0.32774 -0.20682 0.11301 0.13471 96 2S 0.26852 0.16919 -0.14715 -0.01110 0.19465 97 10 H 1S -0.12610 -0.06654 0.08959 0.07434 -0.18643 98 2S -0.24639 -0.37928 0.20625 0.02532 -0.22320 99 11 H 1S 0.42865 -0.09319 0.02958 -0.04429 -0.13418 100 2S 0.24876 -0.03606 0.00044 -0.04873 -0.33685 101 12 H 1S 0.37844 0.00062 0.03884 -0.01373 0.33224 102 2S 0.27090 0.16171 -0.00792 -0.11818 0.38799 103 13 H 1S -0.42975 -0.08822 0.02952 -0.04428 0.13416 104 2S -0.24898 -0.03288 0.00006 -0.04877 0.33673 105 14 H 1S -0.37840 0.00471 0.03902 -0.01340 -0.33201 106 2S -0.26897 0.16458 -0.00781 -0.11793 -0.38824 107 15 C 1S 0.00485 -0.00193 0.00638 0.02050 0.00856 108 2S 0.13328 -0.01485 0.01677 0.32828 0.12186 109 2PX -0.01837 -0.07170 0.04345 0.14770 -0.01839 110 2PY 0.08842 -0.11968 0.01715 -0.02287 -0.07416 111 2PZ 0.10295 -0.03962 -0.01532 0.21269 0.02827 112 3S -0.92877 -0.34087 0.17417 -0.36459 -0.78492 113 3PX -0.54629 0.10656 0.08571 -0.06591 0.07543 114 3PY -0.91683 0.55763 -0.25541 0.00407 -0.73927 115 3PZ -0.88367 0.26734 -0.09699 -0.16375 -0.28370 116 4XX 0.04271 0.03692 -0.01671 -0.08419 0.03713 117 4YY 0.01348 0.00443 0.04332 0.12583 -0.03007 118 4ZZ -0.11361 -0.05330 -0.04225 -0.05198 -0.00687 119 4XY -0.12171 0.14226 -0.05420 -0.20947 0.07085 120 4XZ 0.08436 -0.06036 0.15346 -0.24994 0.04749 121 4YZ -0.00207 0.05334 0.00493 -0.28324 0.06185 122 16 O 1S -0.01132 0.01529 0.02393 0.00759 0.01044 123 2S -0.05656 0.29410 0.31511 0.21863 0.09239 124 2PX -0.02126 -0.02632 0.01666 -0.03377 -0.01610 125 2PY 0.06176 0.07269 -0.03771 0.05280 -0.05469 126 2PZ 0.04492 0.01472 -0.01061 0.00979 -0.01669 127 3S 0.54930 -0.83410 -1.14015 -0.54729 -0.25903 128 3PX -0.03728 -0.16305 -0.01053 0.12616 -0.01784 129 3PY 0.05736 -0.45355 -0.22480 -0.18793 0.06284 130 3PZ -0.02414 -0.23855 0.04075 -0.00196 0.05343 131 4XX -0.00240 0.03854 0.05492 -0.01863 -0.03681 132 4YY -0.12539 0.05571 0.19892 0.09862 0.24187 133 4ZZ 0.04552 0.09578 -0.06055 0.05726 -0.11871 134 4XY 0.05107 0.08146 -0.12181 -0.04920 -0.11671 135 4XZ 0.16371 0.08814 0.17019 -0.11529 0.00220 136 4YZ 0.00580 0.06717 0.06609 -0.11041 -0.01126 137 17 C 1S -0.00006 -0.01184 -0.03091 -0.03418 0.00000 138 2S -0.00123 -0.20670 -0.51132 -0.29496 -0.00007 139 2PX -0.00012 -0.04249 0.08907 0.06965 0.00009 140 2PY 0.06191 -0.00038 0.00011 -0.00016 -0.00949 141 2PZ -0.00032 -0.07747 -0.00972 0.01348 0.00000 142 3S 0.00621 1.20644 1.46400 0.97002 -0.00016 143 3PX -0.00125 -0.20325 -0.45027 -0.55736 -0.00024 144 3PY 0.12075 -0.00073 0.00024 -0.00013 -0.14109 145 3PZ -0.00070 -0.09012 -0.41716 -0.10199 0.00017 146 4XX -0.00035 -0.10007 0.13446 0.30874 0.00006 147 4YY 0.00111 0.25578 0.00750 -0.48743 -0.00011 148 4ZZ -0.00065 -0.13633 -0.13178 0.21360 0.00007 149 4XY -0.13005 0.00076 -0.00001 -0.00013 -0.02223 150 4XZ -0.00029 -0.09886 0.14018 0.23972 -0.00002 151 4YZ 0.06597 -0.00022 0.00004 -0.00026 0.14514 152 18 C 1S -0.00489 -0.00187 0.00639 0.02054 -0.00854 153 2S -0.13336 -0.01318 0.01659 0.32885 -0.12170 154 2PX 0.01762 -0.07191 0.04348 0.14776 0.01834 155 2PY 0.08976 0.11863 -0.01705 0.02243 -0.07421 156 2PZ -0.10333 -0.03841 -0.01535 0.21282 -0.02823 157 3S 0.92630 -0.35243 0.17494 -0.36623 0.78442 158 3PX 0.54772 0.09950 0.08652 -0.06730 -0.07545 159 3PY -0.92230 -0.54690 0.25500 -0.00414 -0.73931 160 3PZ 0.88618 0.25690 -0.09661 -0.16408 0.28319 161 4XX -0.04249 0.03738 -0.01660 -0.08413 -0.03707 162 4YY -0.01318 0.00464 0.04327 0.12571 0.03013 163 4ZZ 0.11281 -0.05463 -0.04228 -0.05188 0.00667 164 4XY -0.12261 -0.14084 0.05404 0.21018 0.07075 165 4XZ -0.08473 -0.05944 0.15348 -0.25030 -0.04731 166 4YZ -0.00276 -0.05328 -0.00498 0.28351 0.06221 167 19 H 1S -0.00007 -0.02365 0.00167 -0.27240 -0.00007 168 2S -0.00082 -0.17696 -0.04601 -0.02670 0.00000 169 20 H 1S -0.00037 -0.06833 -0.16032 -0.14480 0.00002 170 2S -0.00042 -0.09132 -0.06149 0.11146 0.00018 171 21 O 1S 0.01152 0.01514 0.02396 0.00754 -0.01045 172 2S 0.06011 0.29299 0.31570 0.21835 -0.09268 173 2PX 0.02087 -0.02652 0.01662 -0.03398 0.01615 174 2PY 0.06121 -0.07330 0.03762 -0.05307 -0.05464 175 2PZ -0.04484 0.01521 -0.01056 0.00979 0.01670 176 3S -0.55964 -0.82651 -1.14173 -0.54561 0.25970 177 3PX 0.03644 -0.16359 -0.01038 0.12625 0.01786 178 3PY 0.06186 0.45263 0.22518 0.18811 0.06261 179 3PZ 0.02237 -0.23875 0.04085 -0.00219 -0.05348 180 4XX 0.00280 0.03842 0.05493 -0.01855 0.03672 181 4YY 0.12635 0.05411 0.19932 0.09771 -0.24191 182 4ZZ -0.04459 0.09625 -0.06057 0.05776 0.11867 183 4XY 0.05054 -0.08211 0.12188 0.04871 -0.11677 184 4XZ -0.16244 0.08984 0.17032 -0.11491 -0.00226 185 4YZ 0.00535 -0.06726 -0.06587 0.11012 -0.01132 186 22 H 1S 0.12002 0.07948 -0.09218 0.28917 0.13055 187 2S 0.55242 0.34670 -0.09603 -0.10414 0.16240 188 23 H 1S -0.11945 0.08081 -0.09224 0.28876 -0.13033 189 2S -0.54907 0.35312 -0.09621 -0.10410 -0.16250 136 137 138 139 140 V V V V V Eigenvalues -- 1.89940 1.91560 1.93143 1.96922 1.98779 1 1 C 1S -0.00153 -0.01458 0.00240 0.00232 0.00124 2 2S 0.01397 -0.36608 0.05395 -0.04982 0.00593 3 2PX -0.00623 -0.04305 0.01614 0.00545 0.03594 4 2PY 0.02529 0.10254 0.05231 0.13437 0.20599 5 2PZ 0.01291 0.00700 0.01637 -0.01091 0.03686 6 3S -0.05701 0.68057 -0.42465 0.14366 -0.10237 7 3PX -0.03493 0.28009 -0.24804 -0.11587 -0.43427 8 3PY 0.16802 -0.08338 -0.00862 -0.14624 -0.40502 9 3PZ -0.18252 0.23991 -0.28597 -0.04790 -0.43470 10 4XX 0.06197 -0.19758 0.02028 -0.20958 0.08897 11 4YY 0.01659 0.22075 -0.01403 0.22240 -0.04989 12 4ZZ -0.08058 -0.11770 -0.00536 -0.00159 -0.01104 13 4XY -0.03967 0.07868 -0.02581 -0.23749 -0.10731 14 4XZ 0.06139 0.15681 0.02255 -0.11691 0.11528 15 4YZ -0.02419 0.18265 -0.02872 -0.23716 -0.17019 16 2 C 1S 0.00156 -0.01460 -0.00237 0.00232 -0.00122 17 2S -0.01396 -0.36616 -0.05343 -0.04990 -0.00563 18 2PX 0.00622 -0.04311 -0.01603 0.00542 -0.03583 19 2PY 0.02535 -0.10224 0.05245 -0.13441 0.20610 20 2PZ -0.01286 0.00698 -0.01635 -0.01092 -0.03686 21 3S 0.05651 0.68224 0.42352 0.14366 0.10155 22 3PX 0.03487 0.28103 0.24764 -0.11582 0.43400 23 3PY 0.16794 0.08299 -0.00870 0.14650 -0.40511 24 3PZ 0.18239 0.24088 0.28574 -0.04786 0.43457 25 4XX -0.06200 -0.19775 -0.02008 -0.20946 -0.08882 26 4YY -0.01648 0.22100 0.01379 0.22218 0.04984 27 4ZZ 0.08053 -0.11781 0.00553 -0.00144 0.01097 28 4XY -0.03980 -0.07873 -0.02575 0.23776 -0.10735 29 4XZ -0.06170 0.15668 -0.02294 -0.11692 -0.11557 30 4YZ -0.02441 -0.18269 -0.02853 0.23720 -0.17009 31 3 C 1S -0.00016 0.00319 0.01049 -0.00563 0.03541 32 2S 0.01958 -0.10845 0.11907 0.33922 0.56097 33 2PX 0.01197 0.05762 -0.01338 -0.13472 0.06323 34 2PY 0.10221 0.00113 0.03243 0.18448 0.13439 35 2PZ 0.05635 0.00265 0.00405 -0.04160 0.02422 36 3S 0.18082 -0.15581 -0.64923 -0.25137 -1.77418 37 3PX -0.03621 0.25251 0.14089 0.29468 -0.09173 38 3PY -0.15103 -0.31742 -0.17446 -0.15538 0.17418 39 3PZ -0.11442 0.23705 0.01217 -0.08340 -0.02665 40 4XX 0.07343 -0.08276 0.05863 0.12532 0.23747 41 4YY -0.22355 -0.03080 -0.06666 0.02538 -0.40901 42 4ZZ 0.14898 0.06176 0.00523 -0.09034 0.10447 43 4XY -0.09193 0.03214 0.05137 0.31164 0.17997 44 4XZ -0.11952 0.26613 0.06463 -0.09466 0.15605 45 4YZ 0.03454 0.00902 -0.02359 -0.04465 -0.08850 46 4 C 1S 0.02082 0.03146 -0.00474 -0.00043 0.00257 47 2S 0.29279 -0.10106 -0.04843 -0.16093 0.10609 48 2PX -0.02448 -0.01050 0.00472 -0.02063 0.04351 49 2PY 0.02595 -0.10289 0.03467 -0.12202 0.10413 50 2PZ -0.03280 0.01255 -0.02319 -0.03682 -0.05663 51 3S -0.86080 -0.34487 0.32486 0.25204 -0.10725 52 3PX 0.33669 -0.15132 -0.21928 -0.19572 -0.55195 53 3PY -0.30590 0.31168 -0.06197 0.10263 -0.68746 54 3PZ 0.10465 0.00077 0.05960 0.07244 0.21179 55 4XX 0.08367 -0.30418 -0.02466 -0.01114 0.02477 56 4YY -0.00047 0.35035 0.01833 0.22535 0.02521 57 4ZZ -0.09747 -0.04363 0.00715 -0.20784 -0.07994 58 4XY 0.12233 0.19972 -0.05709 0.15825 -0.02257 59 4XZ 0.04165 0.19933 -0.03685 -0.09153 -0.13183 60 4YZ 0.07752 0.03626 0.05694 -0.09571 0.27414 61 5 C 1S -0.02080 0.03146 0.00470 -0.00047 -0.00260 62 2S -0.29276 -0.10083 0.04833 -0.16158 -0.10625 63 2PX 0.02455 -0.01067 -0.00472 -0.02061 -0.04358 64 2PY 0.02585 0.10301 0.03461 0.12198 0.10409 65 2PZ 0.03286 0.01254 0.02320 -0.03665 0.05667 66 3S 0.86021 -0.34576 -0.32401 0.25417 0.10793 67 3PX -0.33668 -0.14955 0.21936 -0.19584 0.55197 68 3PY -0.30583 -0.31194 -0.06161 -0.10308 -0.68719 69 3PZ -0.10449 0.00065 -0.05964 0.07159 -0.21189 70 4XX -0.08366 -0.30406 0.02492 -0.01122 -0.02470 71 4YY 0.00048 0.35037 -0.01867 0.22535 -0.02556 72 4ZZ 0.09747 -0.04377 -0.00706 -0.20775 0.08027 73 4XY 0.12237 -0.19990 -0.05693 -0.15824 -0.02272 74 4XZ -0.04169 0.19920 0.03659 -0.09154 0.13149 75 4YZ 0.07731 -0.03590 0.05707 0.09579 0.27438 76 6 C 1S 0.00015 0.00312 -0.01050 -0.00563 -0.03543 77 2S -0.01992 -0.10912 -0.11889 0.33945 -0.56090 78 2PX -0.01195 0.05765 0.01330 -0.13477 -0.06318 79 2PY 0.10224 -0.00111 0.03237 -0.18433 0.13437 80 2PZ -0.05641 0.00271 -0.00402 -0.04176 -0.02412 81 3S -0.17980 -0.15241 0.64945 -0.25256 1.77441 82 3PX 0.03617 0.25218 -0.14124 0.29453 0.09139 83 3PY -0.15181 0.31674 -0.17465 0.15539 0.17405 84 3PZ 0.11475 0.23691 -0.01276 -0.08336 0.02640 85 4XX -0.07342 -0.08284 -0.05840 0.12497 -0.23717 86 4YY 0.22327 -0.03062 0.06664 0.02557 0.40903 87 4ZZ -0.14871 0.06171 -0.00537 -0.09031 -0.10479 88 4XY -0.09191 -0.03189 0.05137 -0.31155 0.18008 89 4XZ 0.11958 0.26560 -0.06496 -0.09450 -0.15605 90 4YZ 0.03462 -0.00901 -0.02350 0.04461 -0.08815 91 7 H 1S 0.10137 0.00438 0.08122 0.04608 0.57720 92 2S -0.12128 -0.14060 -0.02700 -0.02825 0.09847 93 8 H 1S 0.09846 0.11301 0.06519 -0.16161 0.22800 94 2S 0.05231 0.01474 0.06612 0.00828 0.03972 95 9 H 1S -0.09811 0.11280 -0.06516 -0.16168 -0.22785 96 2S -0.05241 0.01458 -0.06610 0.00825 -0.03965 97 10 H 1S -0.10114 0.00397 -0.08122 0.04603 -0.57719 98 2S 0.12148 -0.14064 0.02713 -0.02808 -0.09843 99 11 H 1S -0.13496 0.18488 0.06151 -0.12276 0.11608 100 2S -0.09591 -0.03604 0.10360 -0.07519 0.29569 101 12 H 1S 0.01187 0.30372 -0.06251 0.11359 -0.14894 102 2S 0.06448 0.01619 0.08146 -0.02471 0.00914 103 13 H 1S 0.13508 0.18460 -0.06179 -0.12264 -0.11644 104 2S 0.09578 -0.03659 -0.10361 -0.07521 -0.29571 105 14 H 1S -0.01174 0.30415 0.06224 0.11370 0.14889 106 2S -0.06460 0.01646 -0.08159 -0.02472 -0.00924 107 15 C 1S 0.00530 0.00339 -0.00905 0.00206 -0.02180 108 2S 0.13072 -0.13562 0.07484 0.03301 -0.34301 109 2PX -0.00857 0.01829 0.07942 -0.07367 0.03527 110 2PY 0.15602 -0.01463 0.05447 0.05844 0.00255 111 2PZ 0.00056 -0.01831 0.05574 -0.03917 -0.06227 112 3S 0.42567 0.14153 0.16297 -0.13591 0.86984 113 3PX -0.04293 0.09544 -0.03539 0.04855 -0.04973 114 3PY 1.04416 0.03547 -0.10028 -0.04980 -0.17969 115 3PZ 0.52516 0.16837 0.02979 -0.07838 0.33281 116 4XX -0.01669 0.06398 -0.04666 -0.01673 0.00897 117 4YY 0.05710 0.02483 0.09201 -0.04844 -0.01252 118 4ZZ -0.02654 -0.05916 -0.00809 0.06762 0.02761 119 4XY -0.25347 -0.01565 -0.04370 -0.06970 0.10626 120 4XZ -0.19625 -0.03155 -0.10237 0.15387 0.02780 121 4YZ -0.03278 -0.12213 -0.02738 0.06842 -0.04541 122 16 O 1S -0.01213 0.00722 0.02580 -0.00290 0.00149 123 2S 0.03455 0.04040 -0.18832 -0.19340 -0.02280 124 2PX -0.01505 -0.00333 -0.18544 0.06125 0.07439 125 2PY 0.19597 -0.01194 -0.23631 -0.05190 -0.00449 126 2PZ 0.04057 -0.00401 -0.17086 0.01845 -0.01953 127 3S 0.10947 -0.23531 -0.04815 0.43729 -0.16370 128 3PX -0.00316 0.10609 0.25215 -0.09367 0.03112 129 3PY -0.34800 -0.02707 0.21551 0.16717 0.06430 130 3PZ -0.14946 0.04112 0.23336 0.00699 0.12114 131 4XX 0.08242 0.06547 -0.07027 -0.04297 0.02164 132 4YY -0.37615 0.01351 0.17267 -0.06121 0.03782 133 4ZZ 0.24237 -0.03329 -0.09344 0.01235 -0.04310 134 4XY 0.24536 0.01690 0.19247 -0.04139 -0.05500 135 4XZ 0.14206 0.01290 0.07075 0.04399 -0.11107 136 4YZ 0.12021 -0.01412 0.14416 0.00031 -0.06703 137 17 C 1S -0.00001 0.00424 0.00000 0.00729 -0.00002 138 2S -0.00008 -0.02707 -0.00002 0.06127 -0.00011 139 2PX 0.00008 0.03248 0.00003 0.02102 -0.00002 140 2PY 0.01688 0.00013 0.36055 -0.00002 -0.04152 141 2PZ 0.00001 -0.00649 0.00012 0.00443 -0.00002 142 3S 0.00017 -0.03991 -0.00012 -0.39832 0.00051 143 3PX -0.00039 -0.12012 -0.00002 0.12727 0.00022 144 3PY 0.08375 -0.00011 -0.25674 -0.00001 0.09384 145 3PZ 0.00009 0.07905 -0.00009 0.02949 -0.00034 146 4XX 0.00032 0.05021 0.00005 -0.04008 0.00011 147 4YY -0.00050 -0.01195 -0.00030 0.06062 -0.00008 148 4ZZ 0.00021 -0.02437 0.00025 -0.02110 -0.00004 149 4XY -0.03455 0.00028 0.56069 -0.00002 -0.10071 150 4XZ 0.00021 0.02324 0.00020 -0.04311 -0.00015 151 4YZ -0.01761 0.00016 0.43958 0.00001 -0.13820 152 18 C 1S -0.00529 0.00345 0.00906 0.00206 0.02179 153 2S -0.13071 -0.13465 -0.07456 0.03255 0.34350 154 2PX 0.00894 0.01802 -0.07936 -0.07357 -0.03512 155 2PY 0.15645 0.01471 0.05458 -0.05836 0.00251 156 2PZ -0.00006 -0.01823 -0.05560 -0.03920 0.06226 157 3S -0.42582 0.13744 -0.16343 -0.13541 -0.86964 158 3PX 0.04310 0.09495 0.03515 0.04840 0.04942 159 3PY 1.04371 -0.03496 -0.10037 0.05083 -0.17892 160 3PZ -0.52476 0.16714 -0.03019 -0.07894 -0.33346 161 4XX 0.01615 0.06395 0.04639 -0.01659 -0.00918 162 4YY -0.05631 0.02463 -0.09179 -0.04840 0.01260 163 4ZZ 0.02616 -0.05914 0.00810 0.06758 -0.02758 164 4XY -0.25318 0.01588 -0.04372 0.06938 0.10606 165 4XZ 0.19550 -0.03129 0.10221 0.15396 -0.02790 166 4YZ -0.03230 0.12199 -0.02755 -0.06838 -0.04603 167 19 H 1S -0.00017 0.01429 -0.00003 0.05791 0.00000 168 2S -0.00003 -0.05467 0.00007 0.06043 0.00010 169 20 H 1S -0.00008 0.01288 0.00003 0.02398 -0.00026 170 2S 0.00018 0.07934 0.00000 0.01482 -0.00017 171 21 O 1S 0.01214 0.00717 -0.02582 -0.00289 -0.00152 172 2S -0.03414 0.04012 0.18820 -0.19326 0.02329 173 2PX 0.01486 -0.00311 0.18535 0.06120 -0.07451 174 2PY 0.19578 0.01172 -0.23645 0.05201 -0.00458 175 2PZ -0.04058 -0.00375 0.17071 0.01843 0.01931 176 3S -0.11024 -0.23348 0.04882 0.43686 0.16313 177 3PX 0.00374 0.10534 -0.25217 -0.09347 -0.03122 178 3PY -0.34768 0.02704 0.21552 -0.16739 0.06434 179 3PZ 0.14959 0.04052 -0.23325 0.00712 -0.12075 180 4XX -0.08240 0.06541 0.07017 -0.04293 -0.02170 181 4YY 0.37607 0.01308 -0.17283 -0.06090 -0.03762 182 4ZZ -0.24205 -0.03308 0.09362 0.01213 0.04308 183 4XY 0.24537 -0.01683 0.19245 0.04156 -0.05480 184 4XZ -0.14232 0.01287 -0.07077 0.04402 0.11080 185 4YZ 0.12061 0.01430 0.14401 -0.00033 -0.06727 186 22 H 1S -0.35402 0.11055 -0.00039 -0.06120 0.11438 187 2S -0.38226 0.03430 0.03895 -0.00713 0.02408 188 23 H 1S 0.35472 0.11044 0.00034 -0.06087 -0.11520 189 2S 0.38229 0.03434 -0.03903 -0.00652 -0.02430 141 142 143 144 145 V V V V V Eigenvalues -- 1.99394 2.00536 2.02755 2.03241 2.05748 1 1 C 1S -0.00573 -0.00136 -0.00909 -0.00812 0.03540 2 2S -0.01469 -0.00776 -0.14856 -0.50216 0.26289 3 2PX -0.01033 -0.00340 -0.02253 -0.12978 0.00828 4 2PY -0.00180 0.02244 -0.00325 0.11146 -0.16695 5 2PZ 0.00450 0.00887 0.02403 -0.11779 0.06464 6 3S 0.17797 0.12372 0.13935 1.61309 -1.27461 7 3PX 0.03680 0.00471 0.17425 0.45755 -0.48965 8 3PY -0.01995 0.02841 -0.06342 -0.89060 0.10198 9 3PZ 0.01693 -0.08364 0.12435 0.56236 -0.43362 10 4XX 0.02960 0.00963 0.06019 0.00661 0.07199 11 4YY -0.06493 0.05166 -0.05681 -0.12150 -0.12265 12 4ZZ 0.05154 -0.07331 -0.00348 0.12206 0.15377 13 4XY -0.07501 -0.08290 0.10250 -0.11578 0.11530 14 4XZ 0.02942 -0.03367 0.02898 0.11892 -0.34442 15 4YZ -0.07395 -0.05755 0.13201 0.01802 0.20128 16 2 C 1S -0.00573 -0.00134 -0.00903 0.00809 0.03544 17 2S -0.01428 -0.00750 -0.14463 0.50226 0.26505 18 2PX -0.01021 -0.00341 -0.02148 0.12988 0.00888 19 2PY 0.00220 -0.02226 0.00409 0.11077 0.16735 20 2PZ 0.00460 0.00889 0.02496 0.11734 0.06517 21 3S 0.17775 0.12225 0.12694 -1.61088 -1.28181 22 3PX 0.03751 0.00441 0.17077 -0.45780 -0.49164 23 3PY 0.01860 -0.02901 0.05643 -0.89020 -0.10525 24 3PZ 0.01757 -0.08397 0.12022 -0.56226 -0.43618 25 4XX 0.02951 0.00965 0.06000 -0.00752 0.07216 26 4YY -0.06479 0.05167 -0.05577 0.12263 -0.12203 27 4ZZ 0.05147 -0.07337 -0.00435 -0.12261 0.15295 28 4XY 0.07470 0.08271 -0.10349 -0.11462 -0.11555 29 4XZ 0.02912 -0.03375 0.02793 -0.11809 -0.34506 30 4YZ 0.07370 0.05756 -0.13182 0.01980 -0.20132 31 3 C 1S -0.01555 0.00903 -0.00019 0.02156 -0.02764 32 2S -0.02427 0.09639 -0.09318 -0.05539 -0.75032 33 2PX -0.01520 -0.04387 0.07428 -0.06552 -0.05502 34 2PY 0.05075 0.01648 -0.04139 -0.04793 -0.12227 35 2PZ 0.00150 -0.08140 0.08939 -0.18073 -0.02840 36 3S 0.40590 -0.32127 -0.04665 0.04302 2.04334 37 3PX 0.24497 -0.11226 0.01888 -0.22933 -0.07203 38 3PY -0.35637 0.03440 -0.05872 0.62160 1.15785 39 3PZ 0.00793 0.20672 -0.20952 0.59241 -0.18667 40 4XX -0.04377 -0.07029 0.02424 -0.08771 0.05271 41 4YY 0.01191 0.01238 0.04105 -0.14543 -0.19831 42 4ZZ 0.01101 0.08754 -0.07692 0.26496 0.21919 43 4XY -0.09068 -0.02325 0.09331 0.03595 0.02462 44 4XZ -0.07442 -0.01284 0.08416 -0.02643 -0.08507 45 4YZ 0.05282 0.07040 -0.09887 0.33137 -0.03245 46 4 C 1S 0.00787 0.00143 -0.00854 0.01848 0.02135 47 2S 0.26325 -0.11116 0.05552 -0.38419 -0.16915 48 2PX 0.05781 0.04670 -0.04299 0.00270 0.02169 49 2PY 0.03671 -0.00074 0.02501 0.01299 -0.00566 50 2PZ -0.04892 0.03615 -0.00909 0.24382 0.12712 51 3S -0.43712 0.10676 0.13501 -0.11976 -0.50369 52 3PX -0.17692 0.10431 -0.01817 0.55096 0.06036 53 3PY 0.09375 -0.00884 -0.08047 -0.05713 0.00142 54 3PZ 0.15025 -0.11644 -0.00793 -0.45043 0.14783 55 4XX 0.02851 -0.09299 0.12372 -0.04443 -0.14284 56 4YY -0.04899 0.05528 -0.11625 -0.11482 0.15789 57 4ZZ 0.00033 0.02980 -0.00825 0.20845 0.04245 58 4XY -0.04345 -0.16228 0.11203 0.30907 0.05225 59 4XZ 0.08001 0.08929 -0.03409 0.20182 -0.09344 60 4YZ -0.06700 0.07283 -0.05284 -0.02419 0.17320 61 5 C 1S 0.00783 0.00142 -0.00869 -0.01849 0.02129 62 2S 0.26326 -0.11091 0.05871 0.38424 -0.16800 63 2PX 0.05775 0.04670 -0.04299 -0.00246 0.02162 64 2PY -0.03659 0.00082 -0.02488 0.01323 0.00562 65 2PZ -0.04903 0.03594 -0.01110 -0.24411 0.12637 66 3S -0.43637 0.10693 0.13564 0.12045 -0.50244 67 3PX -0.17649 0.10360 -0.02272 -0.55034 0.05880 68 3PY -0.09475 0.00834 0.08010 -0.05763 -0.00183 69 3PZ 0.15015 -0.11589 -0.00423 0.45005 0.14886 70 4XX 0.02847 -0.09306 0.12411 0.04453 -0.14264 71 4YY -0.04892 0.05536 -0.11536 0.11523 0.15844 72 4ZZ 0.00027 0.02980 -0.00993 -0.20908 0.04154 73 4XY 0.04368 0.16256 -0.10949 0.31032 -0.05123 74 4XZ 0.07999 0.08923 -0.03573 -0.20130 -0.09407 75 4YZ 0.06723 -0.07263 0.05270 -0.02393 -0.17346 76 6 C 1S -0.01564 0.00903 -0.00037 -0.02150 -0.02771 77 2S -0.02530 0.09632 -0.09275 0.05836 -0.74985 78 2PX -0.01524 -0.04388 0.07485 0.06517 -0.05467 79 2PY -0.05057 -0.01643 0.04095 -0.04875 0.12218 80 2PZ 0.00160 -0.08133 0.09088 0.18029 -0.02784 81 3S 0.40944 -0.32109 -0.04658 -0.04804 2.04174 82 3PX 0.24500 -0.11171 0.02069 0.22923 -0.07185 83 3PY 0.35660 -0.03364 0.06343 0.62403 -1.15517 84 3PZ 0.00721 0.20659 -0.21425 -0.59047 -0.18904 85 4XX -0.04394 -0.07027 0.02502 0.08761 0.05262 86 4YY 0.01257 0.01284 0.04220 0.14537 -0.19769 87 4ZZ 0.01057 0.08713 -0.07907 -0.26490 0.21845 88 4XY 0.09109 0.02316 -0.09310 0.03663 -0.02425 89 4XZ -0.07455 -0.01292 0.08441 0.02615 -0.08476 90 4YZ -0.05255 -0.07020 0.10163 0.33073 0.03342 91 7 H 1S -0.17218 0.04721 -0.00894 0.23105 0.16160 92 2S -0.15708 0.03273 -0.06413 0.19703 0.23908 93 8 H 1S -0.08792 -0.05705 0.11075 0.05238 0.25958 94 2S 0.00651 -0.03010 0.03409 -0.27034 -0.18722 95 9 H 1S -0.08837 -0.05722 0.11030 -0.05396 0.25930 96 2S 0.00655 -0.02992 0.03613 0.27066 -0.18613 97 10 H 1S -0.17314 0.04674 -0.01075 -0.23125 0.16073 98 2S -0.15732 0.03245 -0.06567 -0.19699 0.23847 99 11 H 1S 0.03999 0.14970 -0.12276 -0.13564 0.04972 100 2S -0.05040 -0.00719 0.03200 -0.17427 0.03237 101 12 H 1S -0.01371 -0.07586 -0.01616 0.04732 0.17561 102 2S 0.15288 -0.06519 0.01141 0.12480 -0.04655 103 13 H 1S 0.03994 0.14984 -0.12160 0.13639 0.05001 104 2S -0.05068 -0.00699 0.03342 0.17411 0.03285 105 14 H 1S -0.01351 -0.07596 -0.01654 -0.04813 0.17560 106 2S 0.15288 -0.06547 0.01034 -0.12501 -0.04702 107 15 C 1S 0.01147 0.00035 0.00604 -0.01071 0.02038 108 2S -0.26232 0.18617 0.25427 -0.24444 0.28521 109 2PX -0.11811 0.01568 -0.04838 0.04625 -0.09276 110 2PY -0.07071 0.22679 0.21210 -0.00114 0.02952 111 2PZ -0.02516 0.02357 0.04362 -0.01456 -0.00921 112 3S -0.56114 0.27337 -0.24474 0.48868 -0.86351 113 3PX 0.27423 -0.11826 0.21746 -0.35645 0.14704 114 3PY 0.79896 -0.53432 -0.14757 -0.33985 0.13315 115 3PZ 0.47219 -0.04758 0.00773 -0.05067 -0.32748 116 4XX 0.16066 0.12025 0.27741 0.10637 -0.13114 117 4YY -0.04389 -0.35613 -0.36411 -0.01092 0.04677 118 4ZZ -0.09091 0.29861 0.10714 -0.09382 0.02677 119 4XY -0.15793 0.02644 -0.09082 0.03543 -0.04372 120 4XZ 0.10188 -0.02080 0.10164 0.04692 0.30464 121 4YZ -0.42129 0.02240 -0.13060 -0.00412 0.03780 122 16 O 1S 0.02037 0.01468 0.02132 0.00616 -0.00629 123 2S -0.30187 0.31627 0.17961 0.09142 -0.27873 124 2PX 0.08739 -0.01197 0.24309 -0.05130 0.08606 125 2PY -0.05583 0.03144 0.04440 -0.04369 -0.02654 126 2PZ 0.16001 0.13291 0.06693 0.02864 0.07427 127 3S 0.27888 -0.91067 -0.68640 -0.22891 0.72778 128 3PX -0.01645 0.09349 -0.45695 0.16991 -0.23028 129 3PY -0.12602 -0.21487 -0.29128 0.06705 0.11853 130 3PZ -0.35218 -0.36552 -0.00137 -0.01871 -0.17293 131 4XX 0.04906 0.10214 -0.01530 -0.06865 -0.03578 132 4YY -0.10562 0.14750 0.01030 0.12706 -0.07510 133 4ZZ 0.00969 -0.09987 0.12799 -0.01055 -0.01706 134 4XY 0.15786 0.08155 -0.25598 -0.07543 -0.00277 135 4XZ 0.17877 0.01516 0.00122 0.11062 0.03810 136 4YZ -0.08264 -0.31911 0.06068 -0.00464 -0.02983 137 17 C 1S 0.02946 -0.04189 -0.03794 0.00016 0.00107 138 2S 0.07125 -0.17166 0.01536 -0.00001 0.01813 139 2PX 0.04668 -0.11699 -0.10128 0.00040 0.02119 140 2PY -0.00002 0.00004 0.00012 0.01674 0.00008 141 2PZ -0.02178 0.00020 -0.15518 0.00065 0.00193 142 3S -0.35669 1.27331 1.12780 -0.00495 -0.13825 143 3PX -0.34917 -0.75678 0.43018 -0.00102 -0.09338 144 3PY -0.00005 -0.00011 -0.00001 -0.01284 -0.00005 145 3PZ 0.47584 0.50768 -0.50263 0.00124 0.25045 146 4XX -0.11494 -0.31197 0.26280 -0.00074 -0.12456 147 4YY 0.26414 -0.04618 -0.11490 0.00034 0.02643 148 4ZZ -0.12401 0.36982 -0.11535 0.00026 0.09024 149 4XY 0.00000 0.00005 0.00015 0.00295 -0.00003 150 4XZ 0.12857 -0.07593 -0.31730 0.00128 -0.03095 151 4YZ 0.00005 -0.00005 0.00031 0.06095 0.00009 152 18 C 1S 0.01160 0.00034 0.00614 0.01061 0.02041 153 2S -0.26075 0.18620 0.25620 0.24197 0.28525 154 2PX -0.11825 0.01557 -0.04884 -0.04557 -0.09264 155 2PY 0.07095 -0.22673 -0.21199 0.00071 -0.02954 156 2PZ -0.02504 0.02345 0.04357 0.01417 -0.00926 157 3S -0.56828 0.27363 -0.25027 -0.48448 -0.86205 158 3PX 0.27292 -0.11752 0.22010 0.35424 0.14868 159 3PY -0.79756 0.53404 0.14614 -0.34027 -0.13493 160 3PZ 0.47064 -0.04761 0.00758 0.05084 -0.32605 161 4XX 0.16065 0.12016 0.27663 -0.10850 -0.13128 162 4YY -0.04436 -0.35613 -0.36421 0.01404 0.04685 163 4ZZ -0.09052 0.29865 0.10797 0.09273 0.02706 164 4XY 0.15816 -0.02659 0.09091 0.03443 0.04360 165 4XZ 0.10181 -0.02063 0.10157 -0.04856 0.30401 166 4YZ 0.42101 -0.02263 0.13030 -0.00564 -0.03778 167 19 H 1S 0.05312 -0.64094 0.05377 0.00019 -0.10585 168 2S -0.22905 -0.24776 0.04526 0.00014 -0.04906 169 20 H 1S 0.28848 0.20533 -0.56654 0.00194 0.11197 170 2S 0.23824 0.14082 -0.25702 0.00073 0.08209 171 21 O 1S 0.02033 0.01468 0.02127 -0.00635 -0.00628 172 2S -0.30245 0.31621 0.17857 -0.09219 -0.27823 173 2PX 0.08731 -0.01186 0.24361 0.04902 0.08602 174 2PY 0.05580 -0.03147 -0.04466 -0.04338 0.02622 175 2PZ 0.16009 0.13290 0.06670 -0.02970 0.07409 176 3S 0.28154 -0.91071 -0.68379 0.23337 0.72631 177 3PX -0.01704 0.09334 -0.45850 -0.16569 -0.23016 178 3PY 0.12570 0.21500 0.29137 0.06452 -0.11772 179 3PZ -0.35276 -0.36533 -0.00108 0.01995 -0.17265 180 4XX 0.04874 0.10225 -0.01479 0.06879 -0.03544 181 4YY -0.10581 0.14729 0.00944 -0.12696 -0.07529 182 4ZZ 0.00986 -0.09976 0.12786 0.00949 -0.01698 183 4XY -0.15792 -0.08146 0.25563 -0.07720 0.00250 184 4XZ 0.17857 0.01505 0.00035 -0.11096 0.03781 185 4YZ 0.08268 0.31929 -0.06062 -0.00466 0.02972 186 22 H 1S 0.59459 -0.10962 0.18482 0.13305 -0.02474 187 2S 0.33425 -0.18930 -0.05783 0.12234 0.08232 188 23 H 1S 0.59437 -0.10949 0.18403 -0.13516 -0.02536 189 2S 0.33438 -0.18939 -0.05844 -0.12219 0.08180 146 147 148 149 150 V V V V V Eigenvalues -- 2.10420 2.12864 2.15875 2.16380 2.21804 1 1 C 1S -0.00798 -0.00608 0.00172 -0.00044 0.00472 2 2S -0.44358 0.00458 -0.07880 0.06386 -0.04774 3 2PX -0.05484 -0.00779 -0.09591 0.02444 -0.02554 4 2PY 0.12798 -0.03907 0.01418 0.01492 0.06594 5 2PZ -0.04906 0.00099 -0.06801 0.00138 0.01319 6 3S 0.00254 0.28392 -0.39617 0.04449 -0.13834 7 3PX 0.15852 0.05319 -0.07394 -0.03439 -0.20489 8 3PY -0.26958 0.14638 0.31043 -0.01787 -0.00547 9 3PZ 0.13348 0.14725 -0.12698 -0.09098 -0.00788 10 4XX -0.04275 -0.03903 -0.08195 -0.01254 -0.13504 11 4YY 0.26006 -0.11082 -0.06672 0.04036 -0.04836 12 4ZZ -0.24219 0.17192 0.08183 -0.05735 0.20542 13 4XY 0.21021 0.01479 0.12368 -0.07871 0.14203 14 4XZ 0.01142 0.15266 0.17643 -0.05190 0.00391 15 4YZ 0.11689 0.02504 -0.08680 -0.09744 -0.22687 16 2 C 1S -0.00795 -0.00610 -0.00179 -0.00045 -0.00475 17 2S -0.44339 0.00475 0.07840 0.06339 0.04745 18 2PX -0.05492 -0.00751 0.09599 0.02402 0.02554 19 2PY -0.12804 0.03904 0.01374 -0.01497 0.06588 20 2PZ -0.04911 0.00115 0.06797 0.00110 -0.01324 21 3S -0.00008 0.28624 0.39856 0.04417 0.13956 22 3PX 0.15763 0.05371 0.07490 -0.03405 0.20546 23 3PY 0.26908 -0.14598 0.31059 0.01694 -0.00564 24 3PZ 0.13253 0.14821 0.12745 -0.09096 0.00817 25 4XX -0.04273 -0.03924 0.08181 -0.01266 0.13538 26 4YY 0.26012 -0.11067 0.06719 0.03999 0.04835 27 4ZZ -0.24228 0.17210 -0.08245 -0.05714 -0.20576 28 4XY -0.20997 -0.01466 0.12401 0.07816 0.14198 29 4XZ 0.01135 0.15248 -0.17604 -0.05114 -0.00358 30 4YZ -0.11680 -0.02515 -0.08632 0.09788 -0.22660 31 3 C 1S -0.02263 -0.00283 -0.01332 0.00062 0.00119 32 2S -0.28854 -0.12833 0.05164 0.25202 -0.04546 33 2PX 0.09217 -0.00848 -0.03178 -0.01132 0.00968 34 2PY -0.00364 -0.03943 0.10883 0.08011 0.02189 35 2PZ 0.20420 0.02856 0.08224 -0.04460 0.01052 36 3S 0.80754 0.13893 0.19250 -0.23091 -0.02740 37 3PX 0.02147 0.44023 0.47282 -0.16189 0.13097 38 3PY 0.36598 -0.16785 -0.46306 -0.19021 -0.14465 39 3PZ -0.12222 -0.07135 -0.31372 0.14505 0.06063 40 4XX 0.24525 -0.01320 0.19263 -0.07295 0.20228 41 4YY -0.15392 0.11702 -0.04114 -0.06916 -0.10891 42 4ZZ -0.07724 -0.14221 -0.15617 0.11140 -0.09131 43 4XY 0.00820 0.09989 0.22892 -0.14975 0.01231 44 4XZ 0.02495 0.08049 -0.17298 -0.10419 -0.00984 45 4YZ -0.05497 -0.06525 0.00801 0.08166 -0.00050 46 4 C 1S 0.00843 -0.00969 -0.00529 0.01297 -0.00556 47 2S 0.31218 0.31484 -0.03041 -0.04746 0.07137 48 2PX 0.00640 -0.00872 0.01293 0.03197 0.04007 49 2PY 0.09502 0.12949 -0.05866 -0.05740 0.00461 50 2PZ -0.02172 -0.09984 -0.04755 0.01653 -0.04652 51 3S -0.46092 -0.08341 0.36088 -0.15340 -0.00895 52 3PX 0.27222 -0.49376 -0.28843 0.04624 -0.21843 53 3PY -0.17081 -0.18554 0.11921 0.16728 0.05780 54 3PZ 0.36436 0.33809 0.15589 -0.09329 0.01697 55 4XX 0.42075 -0.03156 0.22536 -0.05771 -0.04945 56 4YY -0.09310 -0.19639 -0.05380 0.11168 0.00483 57 4ZZ -0.32366 0.15925 -0.14551 -0.01778 0.01286 58 4XY -0.13522 0.36677 0.09653 -0.15646 -0.09543 59 4XZ 0.06213 -0.17998 0.00591 0.03413 0.12958 60 4YZ -0.06130 -0.08845 -0.14696 -0.00810 -0.06495 61 5 C 1S 0.00845 -0.00965 0.00533 0.01296 0.00556 62 2S 0.31220 0.31530 0.03001 -0.04758 -0.07137 63 2PX 0.00633 -0.00870 -0.01287 0.03205 -0.04013 64 2PY -0.09495 -0.12954 -0.05834 0.05760 0.00463 65 2PZ -0.02175 -0.09979 0.04752 0.01641 0.04642 66 3S -0.46054 -0.08608 -0.36050 -0.15252 0.00943 67 3PX 0.27281 -0.49350 0.28896 0.04502 0.21821 68 3PY 0.17082 0.18613 0.11843 -0.16751 0.05779 69 3PZ 0.36416 0.33811 -0.15689 -0.09234 -0.01709 70 4XX 0.42091 -0.03158 -0.22576 -0.05684 0.04923 71 4YY -0.09325 -0.19637 0.05432 0.11147 -0.00476 72 4ZZ -0.32361 0.15918 0.14553 -0.01834 -0.01272 73 4XY 0.13468 -0.36641 0.09747 0.15593 -0.09553 74 4XZ 0.06270 -0.18039 -0.00561 0.03422 -0.12974 75 4YZ 0.06146 0.08807 -0.14689 0.00863 -0.06486 76 6 C 1S -0.02257 -0.00290 0.01344 0.00055 -0.00114 77 2S -0.28760 -0.12910 -0.04966 0.25190 0.04608 78 2PX 0.09229 -0.00843 0.03196 -0.01154 -0.00963 79 2PY 0.00349 0.03955 0.10852 -0.08049 0.02191 80 2PZ 0.20419 0.02864 -0.08237 -0.04436 -0.01050 81 3S 0.80429 0.14192 -0.19790 -0.22875 0.02505 82 3PX 0.02128 0.43946 -0.47417 -0.15998 -0.13126 83 3PY -0.36466 0.16589 -0.46092 0.19145 -0.14388 84 3PZ -0.12191 -0.07128 0.31479 0.14374 -0.06039 85 4XX 0.24499 -0.01325 -0.19292 -0.07213 -0.20208 86 4YY -0.15391 0.11672 0.04078 -0.06934 0.10873 87 4ZZ -0.07709 -0.14198 0.15675 0.11074 0.09122 88 4XY -0.00824 -0.09942 0.22967 0.14884 0.01267 89 4XZ 0.02505 0.08069 0.17265 -0.10488 0.00984 90 4YZ 0.05468 0.06546 0.00762 -0.08176 -0.00068 91 7 H 1S 0.10846 -0.12939 -0.07811 0.01447 0.04004 92 2S 0.03007 -0.12297 -0.22508 -0.02256 -0.11015 93 8 H 1S 0.21324 -0.08248 0.11094 -0.05961 0.07907 94 2S 0.04726 0.03348 0.05292 -0.03310 0.00986 95 9 H 1S 0.21332 -0.08253 -0.11136 -0.05924 -0.07931 96 2S 0.04752 0.03322 -0.05276 -0.03307 -0.00972 97 10 H 1S 0.10847 -0.12915 0.07842 0.01417 -0.03991 98 2S 0.02999 -0.12256 0.22479 -0.02338 0.11015 99 11 H 1S 0.05101 -0.35348 0.15750 0.13057 -0.05147 100 2S 0.03562 -0.17005 0.03844 0.01903 0.08120 101 12 H 1S -0.27889 0.32517 0.06757 -0.07084 -0.00948 102 2S -0.07059 -0.06103 -0.05223 0.15573 -0.05506 103 13 H 1S 0.05091 -0.35372 -0.15670 0.13119 0.05131 104 2S 0.03539 -0.17019 -0.03826 0.01930 -0.08126 105 14 H 1S -0.27869 0.32504 -0.06809 -0.07070 0.00972 106 2S -0.07042 -0.06118 0.05289 0.15567 0.05507 107 15 C 1S 0.01381 -0.00621 -0.00170 -0.03268 0.01137 108 2S 0.15144 -0.23968 0.11915 -0.53943 0.17076 109 2PX -0.08323 0.01249 -0.18551 0.00402 -0.02564 110 2PY -0.03838 -0.14981 0.02332 -0.21496 -0.06540 111 2PZ -0.04777 -0.04791 -0.04691 -0.06983 0.04151 112 3S -0.54827 0.04484 -0.13900 0.70873 -0.96404 113 3PX 0.27340 0.14720 0.57208 0.26531 -0.16708 114 3PY 0.19644 0.35138 0.63276 0.37789 -0.51120 115 3PZ -0.03368 0.19406 0.02703 0.41623 -0.38331 116 4XX -0.08784 -0.12883 -0.04953 0.12936 0.05003 117 4YY 0.08136 0.14887 0.02238 0.21118 -0.05428 118 4ZZ -0.01866 -0.01957 -0.06449 -0.36925 -0.01654 119 4XY -0.03968 -0.05879 -0.04643 -0.00889 -0.20569 120 4XZ 0.11879 0.07417 0.44001 0.14611 -0.05670 121 4YZ 0.04814 0.01889 -0.03865 -0.00959 0.28644 122 16 O 1S -0.00317 -0.00187 0.01272 -0.00863 -0.00399 123 2S -0.11742 0.13420 -0.29539 0.25079 -0.08500 124 2PX 0.01566 -0.01559 0.12989 0.08870 0.03708 125 2PY -0.00759 0.04971 -0.09439 0.13361 -0.02025 126 2PZ 0.03261 0.08505 0.09588 0.05196 -0.07401 127 3S 0.28225 -0.33392 0.27780 -0.33635 0.35131 128 3PX -0.02313 0.19149 -0.22145 0.07780 -0.22825 129 3PY 0.03655 -0.14898 0.04766 -0.15420 0.12443 130 3PZ -0.11128 -0.24622 -0.14261 0.14428 0.18257 131 4XX 0.16004 0.12659 0.04792 0.15574 -0.14836 132 4YY -0.02675 0.04972 -0.08849 -0.01150 0.00013 133 4ZZ -0.18355 -0.14606 -0.02060 -0.12194 0.12397 134 4XY 0.08151 0.17367 0.06816 -0.05494 -0.26497 135 4XZ -0.01595 -0.01995 0.16130 -0.06574 -0.05995 136 4YZ -0.08130 -0.18188 -0.04640 -0.01557 0.26185 137 17 C 1S 0.00802 -0.00167 0.00002 0.01046 0.00001 138 2S 0.00399 -0.08978 0.00134 0.59364 0.00016 139 2PX 0.03338 0.08951 -0.00037 -0.13415 -0.00003 140 2PY 0.00002 0.00000 0.05348 -0.00010 0.01358 141 2PZ 0.01618 0.00432 -0.00016 -0.07323 -0.00001 142 3S -0.18966 0.19537 -0.00148 -0.71879 -0.00018 143 3PX -0.29117 -0.73711 0.00207 0.77921 0.00031 144 3PY -0.00011 -0.00018 -0.09037 0.00012 0.00349 145 3PZ 0.47268 0.80973 -0.00001 0.25493 -0.00008 146 4XX -0.11276 -0.11096 0.00052 0.19990 -0.00005 147 4YY 0.03543 -0.12408 -0.00067 -0.32519 -0.00023 148 4ZZ 0.09449 0.28526 0.00004 0.08220 0.00027 149 4XY -0.00003 0.00009 0.13629 -0.00005 -0.41677 150 4XZ -0.04029 -0.27040 -0.00115 -0.60189 -0.00026 151 4YZ 0.00001 -0.00010 0.00240 -0.00017 0.49146 152 18 C 1S 0.01376 -0.00618 0.00149 -0.03267 -0.01141 153 2S 0.15033 -0.23949 -0.12158 -0.53881 -0.17144 154 2PX -0.08307 0.01259 0.18562 0.00322 0.02563 155 2PY 0.03834 0.14986 0.02398 0.21486 -0.06524 156 2PZ -0.04787 -0.04785 0.04674 -0.06991 -0.04153 157 3S -0.54395 0.04330 0.14403 0.70761 0.96521 158 3PX 0.27343 0.14701 -0.57124 0.26728 0.16711 159 3PY -0.19747 -0.35069 0.63226 -0.38086 -0.51155 160 3PZ -0.03237 0.19369 -0.02455 0.41618 0.38392 161 4XX -0.08755 -0.12887 0.05043 0.12915 -0.04995 162 4YY 0.08143 0.14887 -0.02196 0.21129 0.05410 163 4ZZ -0.01885 -0.01950 0.06305 -0.36951 0.01669 164 4XY 0.03948 0.05883 -0.04635 0.00923 -0.20588 165 4XZ 0.11870 0.07402 -0.43989 0.14790 0.05654 166 4YZ -0.04789 -0.01892 -0.03850 0.00977 0.28688 167 19 H 1S -0.18581 -0.53992 0.00008 -0.08014 -0.00002 168 2S -0.14614 -0.16859 0.00018 0.01685 0.00011 169 20 H 1S 0.18341 0.14010 -0.00095 -0.38174 -0.00012 170 2S 0.19461 0.42106 -0.00039 -0.05979 -0.00008 171 21 O 1S -0.00315 -0.00188 -0.01273 -0.00859 0.00400 172 2S -0.11694 0.13426 0.29681 0.24942 0.08525 173 2PX 0.01557 -0.01565 -0.12954 0.08929 -0.03702 174 2PY 0.00757 -0.04978 -0.09490 -0.13330 -0.02037 175 2PZ 0.03265 0.08496 -0.09586 0.05230 0.07402 176 3S 0.28053 -0.33377 -0.28042 -0.33468 -0.35203 177 3PX -0.02249 0.19152 0.22195 0.07665 0.22843 178 3PY -0.03623 0.14900 0.04833 0.15397 0.12471 179 3PZ -0.11119 -0.24609 0.14380 0.14367 -0.18240 180 4XX 0.16006 0.12655 -0.04732 0.15585 0.14806 181 4YY -0.02660 0.04964 0.08854 -0.01199 -0.00023 182 4ZZ -0.18353 -0.14592 0.02025 -0.12185 -0.12349 183 4XY -0.08146 -0.17364 0.06860 0.05470 -0.26497 184 4XZ -0.01578 -0.02014 -0.16167 -0.06506 0.05993 185 4YZ 0.08135 0.18200 -0.04644 0.01571 0.26187 186 22 H 1S 0.00331 0.01458 -0.10194 0.05574 0.12857 187 2S 0.18602 0.13538 -0.23809 0.17283 0.13304 188 23 H 1S 0.00327 0.01462 0.10205 0.05517 -0.12819 189 2S 0.18594 0.13551 0.23854 0.17183 -0.13304 151 152 153 154 155 V V V V V Eigenvalues -- 2.24013 2.25826 2.27020 2.30436 2.31427 1 1 C 1S 0.00345 0.00643 -0.00674 0.01492 0.03427 2 2S 0.24629 0.27932 0.01401 0.27634 0.62789 3 2PX 0.05385 0.07085 0.05716 0.11898 0.08793 4 2PY -0.03528 -0.08797 -0.00175 0.02516 0.06460 5 2PZ 0.08090 0.05061 0.03639 0.06770 0.13521 6 3S -0.32287 -0.20562 1.35787 -0.66037 -3.45281 7 3PX -0.27216 -0.15751 0.16366 -0.14561 -1.54981 8 3PY 0.06696 0.08137 -0.35000 0.10797 1.29617 9 3PZ -0.08428 -0.01833 0.79520 -0.27167 -1.30798 10 4XX -0.20808 -0.02073 -0.38076 0.13601 -0.17440 11 4YY -0.05634 -0.18519 0.06991 0.05115 -0.03270 12 4ZZ 0.23562 0.21274 0.35464 -0.13047 0.15131 13 4XY -0.03957 0.01025 0.07267 -0.21122 0.19940 14 4XZ -0.07843 -0.07970 -0.02850 -0.19978 -0.14975 15 4YZ 0.11399 0.02243 -0.11552 0.03621 -0.34105 16 2 C 1S 0.00342 0.00640 0.00673 -0.01497 -0.03440 17 2S 0.24561 0.27898 -0.01302 -0.27731 -0.63033 18 2PX 0.05375 0.07097 -0.05686 -0.11916 -0.08845 19 2PY 0.03530 0.08789 -0.00145 0.02468 0.06321 20 2PZ 0.08076 0.05067 -0.03617 -0.06763 -0.13481 21 3S -0.31870 -0.20032 -1.35760 0.66174 3.45699 22 3PX -0.27017 -0.15658 -0.16386 0.14610 1.55120 23 3PY -0.06552 -0.08010 -0.35027 0.10824 1.29669 24 3PZ -0.08235 -0.01577 -0.79514 0.27228 1.31072 25 4XX -0.20779 -0.02185 0.38098 -0.13719 0.17024 26 4YY -0.05635 -0.18515 -0.07067 -0.05016 0.03507 27 4ZZ 0.23541 0.21388 -0.35411 0.13051 -0.14993 28 4XY 0.03971 -0.01040 0.07250 -0.21116 0.19981 29 4XZ -0.07844 -0.07957 0.02862 0.20004 0.15071 30 4YZ -0.11430 -0.02241 -0.11547 0.03565 -0.34261 31 3 C 1S -0.00891 0.00237 -0.01972 0.00682 0.02244 32 2S -0.14653 -0.09119 -0.38903 -0.17860 0.30074 33 2PX -0.00612 -0.03665 0.01643 0.03669 0.13393 34 2PY -0.01593 -0.01431 -0.10251 -0.06797 -0.01768 35 2PZ -0.03616 -0.03934 0.03444 0.08427 0.10137 36 3S 0.45216 0.20657 1.50144 0.00534 -2.49319 37 3PX 0.15858 0.16083 -0.65780 0.08647 0.04442 38 3PY 0.10792 -0.20301 1.10820 0.01689 -1.36127 39 3PZ -0.20515 -0.11649 0.29225 -0.14686 -0.19920 40 4XX -0.22788 -0.07136 0.12511 -0.00379 0.06254 41 4YY 0.16025 0.32412 -0.21904 -0.06920 0.04780 42 4ZZ 0.07839 -0.23144 0.11556 0.08006 -0.20951 43 4XY 0.18134 0.20986 -0.35026 -0.08431 -0.06114 44 4XZ -0.03114 0.15425 -0.08696 0.13036 0.30421 45 4YZ -0.15456 -0.01895 0.15459 -0.23585 0.02119 46 4 C 1S -0.00975 -0.00421 0.04170 0.01379 -0.01257 47 2S -0.09272 0.05203 0.27348 0.54270 -0.08340 48 2PX 0.01693 0.03999 0.01921 0.03479 -0.04052 49 2PY 0.00385 -0.02798 -0.02488 0.06563 -0.01174 50 2PZ 0.03329 -0.03758 0.06564 -0.09663 -0.06736 51 3S 0.15037 -0.04159 -1.99924 -1.17522 1.29911 52 3PX 0.01630 -0.08824 0.34456 -0.52945 -0.00191 53 3PY -0.01505 0.04208 -0.58459 -0.21204 0.16644 54 3PZ -0.09988 -0.07564 0.23472 0.16432 -0.43076 55 4XX 0.06543 0.15972 -0.06980 -0.30998 0.09450 56 4YY -0.06526 0.02120 -0.10393 0.15623 0.01690 57 4ZZ -0.00472 -0.21109 0.18060 0.04490 -0.09045 58 4XY -0.05010 -0.07428 -0.36108 0.03245 0.35524 59 4XZ 0.11755 0.47278 -0.09092 0.15769 0.21015 60 4YZ 0.03325 0.11663 0.03435 -0.09232 -0.06554 61 5 C 1S -0.00971 -0.00409 -0.04174 -0.01379 0.01251 62 2S -0.09261 0.05221 -0.27329 -0.54218 0.08522 63 2PX 0.01698 0.03995 -0.01921 -0.03489 0.04050 64 2PY -0.00386 0.02814 -0.02475 0.06534 -0.01255 65 2PZ 0.03347 -0.03719 -0.06590 0.09666 0.06725 66 3S 0.14798 -0.04682 1.99967 1.17477 -1.29954 67 3PX 0.01648 -0.08599 -0.34501 0.52985 0.00248 68 3PY 0.01544 -0.04076 -0.58457 -0.21189 0.16648 69 3PZ -0.09922 -0.07444 -0.23535 -0.16413 0.43028 70 4XX 0.06532 0.15974 0.06990 0.30995 -0.09386 71 4YY -0.06529 0.02082 0.10386 -0.15675 -0.01893 72 4ZZ -0.00456 -0.21060 -0.18080 -0.04445 0.09137 73 4XY 0.05047 0.07508 -0.36132 0.03271 0.35661 74 4XZ 0.11747 0.47239 0.09213 -0.15841 -0.21048 75 4YZ -0.03347 -0.11666 0.03406 -0.09193 -0.06472 76 6 C 1S -0.00896 0.00226 0.01976 -0.00681 -0.02239 77 2S -0.14722 -0.09257 0.38898 0.17884 -0.30044 78 2PX -0.00622 -0.03669 -0.01654 -0.03649 -0.13362 79 2PY 0.01605 0.01458 -0.10238 -0.06804 -0.01799 80 2PZ -0.03631 -0.03926 -0.03461 -0.08416 -0.10107 81 3S 0.45626 0.21272 -1.50206 -0.00616 2.49053 82 3PX 0.15834 0.15910 0.65912 -0.08627 -0.04320 83 3PY -0.11008 0.19918 1.10929 0.01701 -1.35844 84 3PZ -0.20486 -0.11497 -0.29215 0.14707 0.19788 85 4XX -0.22820 -0.07121 -0.12534 0.00286 -0.06608 86 4YY 0.16036 0.32378 0.22017 0.06898 -0.04800 87 4ZZ 0.07873 -0.23116 -0.11646 -0.07897 0.21325 88 4XY -0.18122 -0.20894 -0.35101 -0.08409 -0.06118 89 4XZ -0.03134 0.15405 0.08736 -0.13110 -0.30583 90 4YZ 0.15449 0.01829 0.15474 -0.23500 0.02428 91 7 H 1S -0.09266 -0.21878 0.16779 0.05129 -0.09390 92 2S -0.00689 -0.10287 0.27694 -0.01089 -0.27102 93 8 H 1S 0.03652 0.02751 -0.00179 -0.05292 0.16063 94 2S -0.09005 -0.04363 -0.19948 0.03950 0.56887 95 9 H 1S 0.03622 0.02760 0.00167 0.05299 -0.16051 96 2S -0.09080 -0.04424 0.19942 -0.03937 -0.56836 97 10 H 1S -0.09269 -0.21851 -0.16857 -0.05094 0.09412 98 2S -0.00634 -0.10194 -0.27731 0.01074 0.26962 99 11 H 1S 0.05631 0.26354 -0.18492 -0.10854 0.02575 100 2S 0.01869 -0.07229 -0.03845 0.09007 -0.02460 101 12 H 1S -0.08965 -0.22200 -0.01321 -0.26143 0.08427 102 2S -0.01383 0.19871 -0.02893 -0.21835 0.01009 103 13 H 1S 0.05614 0.26321 0.18536 0.10808 -0.02577 104 2S 0.01874 -0.07260 0.03825 -0.08970 0.02543 105 14 H 1S -0.08973 -0.22174 0.01293 0.26153 -0.08525 106 2S -0.01393 0.19919 0.02929 0.21814 -0.00973 107 15 C 1S 0.01440 -0.00341 -0.01028 -0.01600 -0.01963 108 2S 0.27662 -0.26488 -0.18045 -0.80354 -0.24502 109 2PX 0.04862 0.02145 -0.04811 -0.11235 -0.00208 110 2PY 0.08558 -0.08521 0.02283 0.00425 0.00408 111 2PZ 0.02336 -0.03592 -0.09148 -0.23267 -0.02775 112 3S -0.40448 0.22163 0.65341 2.59451 1.45698 113 3PX -0.06489 -0.03896 0.34818 0.80935 0.31372 114 3PY -0.09036 0.12196 0.28158 1.50818 0.45881 115 3PZ -0.39115 0.10052 0.61240 1.31902 0.79849 116 4XX 0.26580 -0.14349 -0.04100 0.24879 -0.00433 117 4YY -0.08003 0.14139 0.00978 -0.03561 0.01485 118 4ZZ -0.19852 0.03616 0.02348 -0.08084 0.02531 119 4XY -0.08551 0.02728 0.00169 -0.08510 -0.03553 120 4XZ -0.06734 0.08613 0.10097 0.21305 -0.11796 121 4YZ 0.17049 -0.00786 -0.04149 0.03254 0.02193 122 16 O 1S 0.00719 -0.00891 0.00754 0.02665 0.00238 123 2S -0.08602 0.08160 -0.00203 -0.09979 0.22585 124 2PX -0.00912 -0.02963 0.02580 0.14078 -0.05344 125 2PY -0.03742 0.01665 -0.01965 -0.07545 0.01630 126 2PZ -0.01192 0.02993 0.03905 0.06529 0.00626 127 3S 0.14248 -0.01850 -0.34026 -0.72806 -0.75231 128 3PX -0.12983 0.13758 0.11027 0.00523 0.31850 129 3PY 0.00947 0.03511 -0.02838 -0.11767 -0.11557 130 3PZ -0.03065 -0.05038 -0.04080 0.02472 0.03682 131 4XX 0.42089 -0.18609 0.04859 0.11571 0.06615 132 4YY -0.02728 0.02039 0.02702 0.01126 0.07613 133 4ZZ -0.37320 0.13716 -0.05384 -0.04705 -0.10185 134 4XY 0.08681 -0.04997 0.09523 -0.07094 0.08161 135 4XZ -0.14146 0.10108 0.08521 0.25933 0.02547 136 4YZ -0.05349 0.01092 -0.13822 0.04969 -0.12495 137 17 C 1S -0.00959 0.00556 0.00001 0.00000 0.00001 138 2S -0.16199 0.09062 0.00005 0.00020 0.00065 139 2PX 0.00262 0.00028 0.00005 -0.00007 -0.00022 140 2PY 0.00000 -0.00001 0.00455 0.00982 -0.03642 141 2PZ -0.00139 0.00245 0.00000 -0.00003 -0.00003 142 3S 0.38686 -0.22453 -0.00027 -0.00012 -0.00062 143 3PX -0.32405 0.11952 -0.00010 0.00018 0.00088 144 3PY 0.00003 -0.00010 0.00691 -0.05145 0.05220 145 3PZ -0.03512 0.15640 0.00037 -0.00002 -0.00034 146 4XX 0.29831 -0.12559 0.00001 -0.00029 -0.00166 147 4YY 0.09785 -0.09036 -0.00004 -0.00006 -0.00030 148 4ZZ -0.39293 0.21795 0.00005 0.00030 0.00181 149 4XY -0.00025 -0.00021 0.14376 0.00844 0.15771 150 4XZ 0.16909 -0.11128 -0.00014 0.00002 0.00026 151 4YZ 0.00036 0.00032 -0.17282 0.09589 -0.21572 152 18 C 1S 0.01442 -0.00339 0.01026 0.01599 0.01966 153 2S 0.27658 -0.26410 0.17974 0.80356 0.24396 154 2PX 0.04867 0.02158 0.04817 0.11230 0.00216 155 2PY -0.08566 0.08519 0.02300 0.00421 0.00448 156 2PZ 0.02327 -0.03578 0.09142 0.23270 0.02773 157 3S -0.40508 0.21855 -0.65280 -2.59446 -1.45646 158 3PX -0.06460 -0.03958 -0.34829 -0.80866 -0.31258 159 3PY 0.09057 -0.12015 0.28144 1.50852 0.45820 160 3PZ -0.39172 0.09983 -0.61211 -1.31806 -0.79726 161 4XX 0.26589 -0.14405 0.04070 -0.24890 0.00337 162 4YY -0.07983 0.14145 -0.00945 0.03550 -0.01422 163 4ZZ -0.19876 0.03649 -0.02341 0.08108 -0.02453 164 4XY 0.08526 -0.02740 0.00181 -0.08479 -0.03555 165 4XZ -0.06717 0.08589 -0.10089 -0.21287 0.11887 166 4YZ -0.17010 0.00797 -0.04158 0.03254 0.02244 167 19 H 1S 0.17646 -0.12119 -0.00014 -0.00013 -0.00084 168 2S -0.13348 -0.03349 -0.00011 0.00009 0.00065 169 20 H 1S -0.02183 0.01277 0.00000 0.00011 0.00063 170 2S 0.08746 0.00440 0.00016 -0.00012 -0.00064 171 21 O 1S 0.00719 -0.00894 -0.00756 -0.02662 -0.00232 172 2S -0.08613 0.08176 0.00228 0.09993 -0.22527 173 2PX -0.00909 -0.02987 -0.02594 -0.14066 0.05369 174 2PY 0.03744 -0.01676 -0.01965 -0.07545 0.01610 175 2PZ -0.01186 0.02990 -0.03895 -0.06531 -0.00622 176 3S 0.14272 -0.01797 0.34011 0.72734 0.75056 177 3PX -0.12991 0.13791 -0.10976 -0.00532 -0.31836 178 3PY -0.00948 -0.03526 -0.02849 -0.11734 -0.11490 179 3PZ -0.03077 -0.05060 0.04053 -0.02455 -0.03621 180 4XX 0.42120 -0.18613 -0.04885 -0.11575 -0.06758 181 4YY -0.02736 0.02044 -0.02685 -0.01134 -0.07619 182 4ZZ -0.37346 0.13706 0.05385 0.04733 0.10378 183 4XY -0.08695 0.04950 0.09524 -0.07062 0.08286 184 4XZ -0.14155 0.10091 -0.08493 -0.25941 -0.02498 185 4YZ 0.05385 -0.01044 -0.13813 0.04936 -0.12656 186 22 H 1S -0.02589 -0.06472 -0.07435 -0.18424 -0.05426 187 2S -0.12422 0.03198 -0.23767 -0.55330 -0.16371 188 23 H 1S -0.02598 -0.06462 0.07417 0.18425 0.05444 189 2S -0.12407 0.03226 0.23770 0.55369 0.16421 156 157 158 159 160 V V V V V Eigenvalues -- 2.32075 2.38542 2.40984 2.41150 2.44512 1 1 C 1S -0.01594 -0.01410 -0.01857 0.00258 0.00526 2 2S -0.22066 -0.06308 -0.14483 -0.06348 -0.03317 3 2PX -0.04360 0.04832 -0.07072 -0.02083 0.02679 4 2PY 0.14218 0.01342 -0.11688 0.05221 0.03643 5 2PZ 0.04977 0.02038 -0.03362 0.00582 0.02311 6 3S 0.49066 0.66703 0.69277 -0.02616 0.54254 7 3PX 0.13302 0.03680 0.27761 0.01488 0.21207 8 3PY -0.11391 -0.49250 -0.38368 -0.09480 -0.05570 9 3PZ 0.26341 -0.03555 0.29111 0.05278 0.12194 10 4XX -0.41476 -0.11399 0.11294 -0.12401 0.07907 11 4YY 0.21141 0.07112 0.12721 0.10212 -0.08980 12 4ZZ 0.15656 0.07709 -0.24961 0.02761 0.01622 13 4XY -0.05466 -0.27112 0.44555 0.00666 -0.08560 14 4XZ 0.12098 0.05547 0.01129 -0.01874 -0.10105 15 4YZ 0.15646 0.05505 -0.24038 0.05716 0.14105 16 2 C 1S -0.01557 0.01407 0.01849 0.00284 -0.00544 17 2S -0.21382 0.06306 0.14542 -0.06104 0.03254 18 2PX -0.04265 -0.04821 0.07087 -0.01976 -0.02669 19 2PY -0.14275 0.01345 -0.11624 -0.05381 0.03666 20 2PZ 0.05115 -0.02040 0.03349 0.00636 -0.02301 21 3S 0.45394 -0.66600 -0.69129 -0.03713 -0.53635 22 3PX 0.11748 -0.03638 -0.27754 0.01040 -0.20969 23 3PY 0.10006 -0.49255 -0.38477 0.08879 -0.05701 24 3PZ 0.24981 0.03590 -0.29149 0.04820 -0.12008 25 4XX -0.41582 0.11421 -0.11131 -0.12579 -0.07811 26 4YY 0.21121 -0.07129 -0.12871 0.10042 0.08850 27 4ZZ 0.15728 -0.07716 0.24929 0.03113 -0.01586 28 4XY 0.05273 -0.27125 0.44584 -0.00021 -0.08528 29 4XZ 0.11902 -0.05519 -0.01068 -0.01886 0.10370 30 4YZ -0.15285 0.05524 -0.23956 -0.06059 0.14180 31 3 C 1S 0.01088 -0.00778 0.02602 -0.00154 -0.01434 32 2S 0.06783 -0.03395 -0.03483 0.03505 -0.28208 33 2PX 0.03173 -0.02406 -0.11376 0.00931 0.00823 34 2PY 0.03094 -0.01676 -0.04354 0.02093 -0.03279 35 2PZ 0.02442 0.01730 -0.23455 0.03203 0.08071 36 3S -0.46069 -0.24773 -0.50718 0.00136 1.33877 37 3PX 0.16720 0.08731 0.12960 -0.07959 -0.11476 38 3PY -0.34940 0.08872 -0.11437 -0.05749 0.75860 39 3PZ -0.12490 -0.04472 -0.32718 0.02748 0.42438 40 4XX -0.35871 0.18471 -0.07524 -0.18567 -0.06538 41 4YY -0.00159 -0.20065 0.04924 0.06481 0.09853 42 4ZZ 0.36009 -0.02563 0.09866 0.11664 0.02383 43 4XY 0.03431 -0.06264 0.06184 -0.04855 0.03688 44 4XZ -0.17175 -0.03327 -0.19138 -0.00426 0.12631 45 4YZ -0.31480 -0.16775 -0.13684 -0.02697 0.14926 46 4 C 1S -0.00860 -0.04152 -0.04730 0.00656 0.05701 47 2S 0.15129 -0.28397 -0.30662 0.06107 0.46691 48 2PX -0.00638 -0.05908 0.00076 -0.00605 0.02107 49 2PY 0.06423 0.05821 0.09990 0.02072 -0.05187 50 2PZ -0.02321 0.02146 -0.01475 0.01973 0.03513 51 3S 0.06978 1.27986 1.59864 -0.17000 -2.55858 52 3PX 0.05737 0.00087 -0.45911 0.06849 0.23999 53 3PY -0.02460 0.59314 0.36474 0.02975 -0.73063 54 3PZ -0.11102 -0.47822 -0.57351 0.00163 0.79431 55 4XX 0.01700 -0.29209 -0.48990 0.04664 0.24798 56 4YY -0.19628 0.14014 0.20686 -0.01347 -0.15742 57 4ZZ 0.13225 0.14665 0.26033 -0.03423 -0.12577 58 4XY -0.12342 0.23685 0.11342 -0.06407 0.01345 59 4XZ -0.02096 -0.15754 -0.02129 -0.05788 -0.07648 60 4YZ -0.06761 -0.42910 0.23658 -0.01966 0.17360 61 5 C 1S -0.00875 0.04149 0.04716 0.00726 -0.05724 62 2S 0.15141 0.28380 0.30549 0.06581 -0.46836 63 2PX -0.00671 0.05902 -0.00073 -0.00607 -0.02149 64 2PY -0.06438 0.05832 0.10022 -0.01928 -0.05146 65 2PZ -0.02419 -0.02157 0.01440 0.01985 -0.03581 66 3S 0.08245 -1.27856 -1.59463 -0.19350 2.56567 67 3PX 0.05572 -0.00128 0.45798 0.07491 -0.24033 68 3PY 0.02286 0.59311 0.36508 -0.02429 -0.72965 69 3PZ -0.11568 0.47786 0.57275 0.01022 -0.79905 70 4XX 0.01686 0.29182 0.48885 0.05368 -0.24942 71 4YY -0.19547 -0.13988 -0.20699 -0.01643 0.15662 72 4ZZ 0.13149 -0.14666 -0.25913 -0.03803 0.12804 73 4XY 0.11939 0.23662 0.11262 0.06552 0.01350 74 4XZ -0.01803 0.15805 0.02262 -0.05750 0.07904 75 4YZ 0.06816 -0.42917 0.23630 0.02307 0.17267 76 6 C 1S 0.01115 0.00786 -0.02592 -0.00191 0.01480 77 2S 0.07044 0.03442 0.03491 0.03569 0.28312 78 2PX 0.03301 0.02406 0.11356 0.01092 -0.00817 79 2PY -0.03065 -0.01671 -0.04334 -0.02158 -0.03210 80 2PZ 0.02535 -0.01729 0.23392 0.03546 -0.08134 81 3S -0.48625 0.24502 0.50425 0.00817 -1.35199 82 3PX 0.16839 -0.08736 -0.12879 -0.08147 0.11609 83 3PY 0.36394 0.08992 -0.11436 0.05631 0.76225 84 3PZ -0.12801 0.04449 0.32629 0.03209 -0.42622 85 4XX -0.35824 -0.18433 0.07781 -0.18457 0.06880 86 4YY -0.00110 0.20086 -0.05059 0.06411 -0.10149 87 4ZZ 0.35825 0.02502 -0.09982 0.11513 -0.02399 88 4XY -0.03362 -0.06261 0.06108 0.04967 0.03514 89 4XZ -0.16851 0.03332 0.19108 -0.00141 -0.12757 90 4YZ 0.31528 -0.16792 -0.13671 0.02498 0.15097 91 7 H 1S 0.01640 0.13777 0.00660 -0.03289 -0.00078 92 2S -0.14117 0.00135 -0.00974 -0.02806 0.11926 93 8 H 1S -0.00257 0.09820 -0.10876 0.04662 -0.06041 94 2S 0.05333 -0.07829 -0.13059 0.02507 0.02877 95 9 H 1S -0.00123 -0.09836 0.10783 0.04824 0.05876 96 2S 0.05910 0.07852 0.13038 0.02714 -0.02809 97 10 H 1S 0.01526 -0.13782 -0.00570 -0.03309 0.00330 98 2S -0.14413 -0.00153 0.00995 -0.02799 -0.12026 99 11 H 1S -0.00003 0.23711 0.07367 0.01617 -0.10223 100 2S 0.08176 -0.22889 0.02539 0.04388 0.06705 101 12 H 1S -0.09083 -0.14292 -0.23374 -0.05859 -0.04958 102 2S 0.02491 0.04209 -0.02677 0.10981 0.01322 103 13 H 1S -0.00015 -0.23714 -0.07381 0.01514 0.10321 104 2S 0.08175 0.22881 -0.02589 0.04359 -0.06672 105 14 H 1S -0.09068 0.14303 0.23442 -0.05535 0.04909 106 2S 0.02449 -0.04209 0.02525 0.11027 -0.01296 107 15 C 1S 0.00014 0.01650 0.01352 -0.00648 0.02632 108 2S -0.09991 0.51761 0.09712 -0.11347 -0.34250 109 2PX 0.00953 0.02671 -0.05821 -0.00245 -0.04488 110 2PY -0.04322 -0.04508 -0.04152 -0.01865 -0.17486 111 2PZ 0.00208 0.13843 0.00777 -0.00662 -0.07801 112 3S 0.08243 -2.01058 -0.74666 0.22674 -0.76846 113 3PX 0.09264 -0.54654 -0.14241 -0.10060 -0.58135 114 3PY 0.09459 -1.10487 -0.30598 -0.06739 -0.76159 115 3PZ 0.11706 -0.89463 -0.23318 0.15603 0.06705 116 4XX -0.05921 -0.30085 -0.11471 -0.30649 -0.18101 117 4YY 0.04988 -0.03299 -0.05477 0.03228 -0.26276 118 4ZZ 0.04729 0.22426 0.15664 0.28733 0.53298 119 4XY 0.00039 -0.04785 -0.09767 0.06627 -0.36030 120 4XZ 0.06338 0.00376 0.03511 0.08647 0.03742 121 4YZ -0.04975 0.03165 0.07158 -0.01496 0.21973 122 16 O 1S 0.00509 -0.01589 -0.00523 -0.00615 0.00301 123 2S 0.06928 -0.02063 -0.07928 0.05054 -0.21880 124 2PX 0.01931 -0.07050 -0.00604 -0.05566 0.00896 125 2PY 0.01937 0.02129 -0.01181 0.00535 -0.09142 126 2PZ 0.00075 -0.00507 0.03064 0.04155 0.03517 127 3S -0.19337 0.63109 0.31990 -0.01382 0.43829 128 3PX 0.02269 -0.01310 -0.03480 0.22745 0.01996 129 3PY -0.06902 0.14195 0.09660 0.04879 0.30765 130 3PZ 0.06851 -0.10059 -0.11908 -0.16927 -0.16903 131 4XX -0.11797 -0.19600 -0.05993 -0.20859 -0.23669 132 4YY -0.01214 0.00082 0.01359 -0.00377 0.08385 133 4ZZ 0.17280 0.11815 0.00931 0.18655 0.14111 134 4XY -0.11535 0.07161 0.04040 0.25605 -0.03456 135 4XZ 0.03250 -0.09314 0.05165 0.08059 0.10275 136 4YZ 0.14833 -0.11687 -0.10726 -0.36810 -0.23383 137 17 C 1S 0.00107 0.00001 -0.00001 0.00149 0.00000 138 2S 0.12988 0.00004 -0.00051 0.09770 0.00065 139 2PX -0.04716 0.00001 0.00003 -0.01590 -0.00019 140 2PY 0.00018 0.00279 0.01812 0.00014 0.04650 141 2PZ -0.00362 0.00004 0.00025 -0.03459 -0.00002 142 3S -0.11426 -0.00028 0.00105 -0.16368 -0.00075 143 3PX 0.17406 0.00017 -0.00068 0.13219 0.00074 144 3PY -0.00014 0.04499 0.01012 0.00006 -0.00282 145 3PZ -0.08237 -0.00008 -0.00084 0.09053 -0.00008 146 4XX -0.30913 0.00003 -0.00471 0.64525 0.00046 147 4YY -0.06506 0.00000 0.00023 -0.03319 -0.00010 148 4ZZ 0.34405 -0.00003 0.00455 -0.63186 -0.00057 149 4XY -0.00090 -0.00535 0.04047 0.00034 0.03203 150 4XZ 0.04508 -0.00007 0.00134 -0.18311 -0.00019 151 4YZ 0.00095 -0.05012 -0.08331 -0.00047 -0.00228 152 18 C 1S -0.00007 -0.01651 -0.01345 -0.00672 -0.02630 153 2S -0.10432 -0.51800 -0.09570 -0.11544 0.34266 154 2PX 0.00916 -0.02676 0.05824 -0.00165 0.04437 155 2PY 0.04316 -0.04502 -0.04176 0.01793 -0.17480 156 2PZ 0.00119 -0.13846 -0.00764 -0.00689 0.07802 157 3S 0.10339 2.01137 0.74404 0.24112 0.76797 158 3PX 0.09831 0.54619 0.14381 -0.09745 0.58182 159 3PY -0.10378 -1.10511 -0.30689 0.06066 -0.76214 160 3PZ 0.12842 0.89448 0.23102 0.16102 -0.06725 161 4XX -0.05828 0.30090 0.11928 -0.30471 0.18078 162 4YY 0.04987 0.03300 0.05422 0.03323 0.26289 163 4ZZ 0.04715 -0.22426 -0.16083 0.28484 -0.53288 164 4XY 0.00015 -0.04803 -0.09678 -0.06791 -0.36024 165 4XZ 0.06273 -0.00397 -0.03643 0.08594 -0.03733 166 4YZ 0.04938 0.03199 0.07159 0.01596 0.22013 167 19 H 1S -0.15047 0.00004 -0.00261 0.36812 0.00039 168 2S 0.13093 0.00012 0.00165 -0.21178 0.00004 169 20 H 1S 0.11633 -0.00005 0.00255 -0.35586 -0.00031 170 2S -0.12889 -0.00003 -0.00095 0.11130 -0.00015 171 21 O 1S 0.00519 0.01588 0.00531 -0.00606 -0.00305 172 2S 0.07127 0.02061 0.07871 0.05183 0.21878 173 2PX 0.01917 0.07047 0.00685 -0.05551 -0.00892 174 2PY -0.01938 0.02129 -0.01176 -0.00557 -0.09152 175 2PZ 0.00103 0.00507 -0.03124 0.04110 -0.03500 176 3S -0.20278 -0.63090 -0.32005 -0.01958 -0.43749 177 3PX 0.02573 0.01329 0.03159 0.22806 -0.02003 178 3PY 0.07060 0.14171 0.09736 -0.04695 0.30761 179 3PZ 0.06885 0.10067 0.12171 -0.16739 0.16879 180 4XX -0.11659 0.19580 0.06290 -0.20764 0.23669 181 4YY -0.01134 -0.00069 -0.01350 -0.00424 -0.08392 182 4ZZ 0.17124 -0.11816 -0.01201 0.18672 -0.14137 183 4XY 0.11463 0.07154 0.04419 -0.25549 -0.03473 184 4XZ 0.03351 0.09327 -0.05283 0.07995 -0.10249 185 4YZ -0.14735 -0.11676 -0.11265 0.36626 -0.23325 186 22 H 1S 0.02636 0.17696 0.05468 -0.11968 0.21555 187 2S 0.04713 0.36799 0.09612 0.04319 0.07304 188 23 H 1S 0.02511 -0.17679 -0.05280 -0.12070 -0.21515 189 2S 0.04389 -0.36826 -0.09689 0.04097 -0.07314 161 162 163 164 165 V V V V V Eigenvalues -- 2.45769 2.48408 2.52544 2.54763 2.59562 1 1 C 1S 0.02383 0.02707 0.01326 0.01779 0.01000 2 2S 0.12858 -0.04863 0.34410 0.29389 0.05124 3 2PX 0.00647 0.03671 0.05762 0.12534 -0.05154 4 2PY 0.01618 0.14245 -0.00629 0.08367 -0.06731 5 2PZ 0.00060 0.01071 0.04762 0.07147 -0.03040 6 3S -0.81809 1.17242 -0.89276 0.62078 -0.32008 7 3PX -0.32608 0.72842 -0.43782 0.30820 -0.14045 8 3PY -0.14095 -0.18018 0.13446 0.21498 0.00271 9 3PZ -0.28048 0.74071 -0.28300 0.47922 -0.07357 10 4XX -0.09266 0.18340 -0.11089 0.04779 -0.02925 11 4YY 0.14278 -0.24871 0.00210 -0.13243 -0.04712 12 4ZZ -0.05311 0.12346 0.02658 0.04402 0.07910 13 4XY 0.05357 -0.00570 0.10445 0.02744 -0.07916 14 4XZ -0.33991 -0.23998 -0.13112 -0.18046 -0.01507 15 4YZ 0.09461 0.02217 0.02108 -0.03436 -0.02243 16 2 C 1S 0.02392 -0.02696 -0.01327 -0.01776 0.01013 17 2S 0.12885 0.04961 -0.34406 -0.29345 0.05192 18 2PX 0.00679 -0.03655 -0.05758 -0.12535 -0.05148 19 2PY -0.01681 0.14236 -0.00628 0.08383 0.06702 20 2PZ 0.00067 -0.01053 -0.04766 -0.07144 -0.03036 21 3S -0.81273 -1.17655 0.89264 -0.62199 -0.32383 22 3PX -0.32248 -0.73017 0.43783 -0.30860 -0.14138 23 3PY 0.14179 -0.17917 0.13430 0.21521 -0.00410 24 3PZ -0.27629 -0.74227 0.28300 -0.47975 -0.07424 25 4XX -0.09210 -0.18405 0.11105 -0.04785 -0.02894 26 4YY 0.14207 0.24939 -0.00213 0.13243 -0.04781 27 4ZZ -0.05269 -0.12362 -0.02673 -0.04405 0.07945 28 4XY -0.05360 -0.00587 0.10438 0.02756 0.07898 29 4XZ -0.34053 0.23826 0.13117 0.18015 -0.01592 30 4YZ -0.09365 0.02160 0.02110 -0.03439 0.02228 31 3 C 1S -0.05847 -0.05536 -0.01958 -0.03939 -0.01018 32 2S -0.13870 -1.11459 -0.20118 -1.14312 -0.05185 33 2PX -0.00046 -0.00351 0.00066 0.02145 -0.02797 34 2PY 0.08057 -0.17169 -0.03695 -0.23404 0.00480 35 2PZ 0.08615 0.01901 0.11293 -0.01407 -0.00932 36 3S 1.74979 3.38380 0.75563 2.62513 0.27668 37 3PX -0.11617 0.16583 0.47030 -0.23096 -0.07441 38 3PY 0.47422 1.74268 0.23458 1.65048 0.21496 39 3PZ 0.27202 0.19282 0.29208 -0.05539 -0.08900 40 4XX -0.43280 0.11323 -0.04151 0.13982 0.00557 41 4YY 0.41291 -0.06357 0.05877 0.00952 -0.15332 42 4ZZ -0.01125 0.13726 -0.02303 0.11069 0.16633 43 4XY -0.21679 0.09667 -0.08594 0.06927 0.02990 44 4XZ 0.17328 -0.04047 0.08567 0.06870 0.11169 45 4YZ 0.26418 0.00431 0.17430 -0.09101 -0.05231 46 4 C 1S 0.03140 0.03217 0.06550 0.01658 0.00383 47 2S 0.18569 0.11777 0.54768 0.06217 -0.21680 48 2PX 0.06096 -0.01044 0.06030 -0.05182 -0.02949 49 2PY 0.04545 -0.00654 -0.10084 0.03778 -0.02343 50 2PZ 0.08553 0.13486 -0.04730 0.13307 0.11088 51 3S -0.94434 -2.11178 -2.53683 -1.51614 0.01696 52 3PX 0.04566 0.50684 -0.72409 0.93477 0.18810 53 3PY 0.10170 -0.37131 -0.79852 -0.38548 0.08645 54 3PZ 0.59650 0.58111 1.12096 0.09840 -0.17973 55 4XX 0.17596 0.04542 0.04934 0.03617 0.08190 56 4YY 0.11089 -0.07248 -0.27159 0.06462 0.01286 57 4ZZ -0.29225 0.03243 0.18737 -0.09782 -0.01341 58 4XY 0.02172 0.11236 0.33903 -0.00841 -0.04155 59 4XZ -0.34662 -0.08343 -0.49412 0.28355 -0.00634 60 4YZ -0.11304 0.02069 0.08261 0.15309 -0.04804 61 5 C 1S 0.03122 -0.03201 -0.06552 -0.01654 0.00386 62 2S 0.18333 -0.11677 -0.54769 -0.06216 -0.21668 63 2PX 0.06069 0.01078 -0.06037 0.05185 -0.02962 64 2PY -0.04585 -0.00673 -0.10084 0.03777 0.02340 65 2PZ 0.08626 -0.13443 0.04722 -0.13281 0.11099 66 3S -0.94113 2.10704 2.53712 1.51493 0.01537 67 3PX 0.04778 -0.50642 0.72453 -0.93441 0.18941 68 3PY -0.10441 -0.37170 -0.79805 -0.38574 -0.08574 69 3PZ 0.59456 -0.57833 -1.12121 -0.09825 -0.17947 70 4XX 0.17503 -0.04461 -0.04972 -0.03576 0.08197 71 4YY 0.11163 0.07303 0.27150 -0.06458 0.01274 72 4ZZ -0.29177 -0.03389 -0.18692 0.09741 -0.01338 73 4XY -0.02217 0.11218 0.33894 -0.00840 0.04139 74 4XZ -0.34566 0.08160 0.49432 -0.28401 -0.00617 75 4YZ 0.11409 0.02134 0.08283 0.15319 0.04794 76 6 C 1S -0.05878 0.05509 0.01959 0.03934 -0.01018 77 2S -0.14455 1.11396 0.20146 1.14295 -0.05301 78 2PX -0.00063 0.00339 -0.00062 -0.02165 -0.02775 79 2PY -0.07958 -0.17212 -0.03690 -0.23414 -0.00444 80 2PZ 0.08568 -0.01852 -0.11299 0.01410 -0.00919 81 3S 1.76412 -3.37547 -0.75629 -2.62323 0.27743 82 3PX -0.11518 -0.16596 -0.47055 0.23115 -0.07420 83 3PY -0.48126 1.74073 0.23456 1.64984 -0.21602 84 3PZ 0.26995 -0.19096 -0.29206 0.05641 -0.08870 85 4XX -0.43151 -0.11594 0.04173 -0.14034 0.00583 86 4YY 0.41196 0.06618 -0.05893 -0.00917 -0.15346 87 4ZZ -0.01079 -0.13724 0.02285 -0.11050 0.16663 88 4XY 0.21678 0.09774 -0.08594 0.06948 -0.03032 89 4XZ 0.17270 0.04145 -0.08573 -0.06829 0.11151 90 4YZ -0.26288 0.00298 0.17432 -0.09124 0.05212 91 7 H 1S -0.35255 0.07208 -0.10693 0.10002 0.09100 92 2S 0.15697 0.30508 0.03486 0.38479 0.05856 93 8 H 1S 0.21103 -0.17203 -0.07859 -0.09304 -0.02206 94 2S -0.10827 -0.21097 0.15226 -0.05127 -0.00982 95 9 H 1S 0.21057 0.17312 0.07860 0.09316 -0.02247 96 2S -0.10986 0.21033 -0.15226 0.05110 -0.00935 97 10 H 1S -0.35210 -0.07420 0.10706 -0.10032 0.09127 98 2S 0.15842 -0.30424 -0.03479 -0.38457 0.05887 99 11 H 1S -0.12313 -0.06411 0.35510 -0.36401 0.02312 100 2S -0.05586 -0.15122 0.21260 -0.21334 0.14477 101 12 H 1S 0.07461 -0.13886 -0.53842 0.12375 -0.10107 102 2S -0.02630 0.22288 0.05058 0.20378 0.07469 103 13 H 1S -0.12341 0.06343 -0.35508 0.36391 0.02287 104 2S -0.05743 0.15096 -0.21253 0.21348 0.14447 105 14 H 1S 0.07446 0.13932 0.53836 -0.12368 -0.10101 106 2S -0.02505 -0.22312 -0.05063 -0.20384 0.07530 107 15 C 1S 0.00082 0.04533 -0.01895 0.03861 0.03189 108 2S -0.08438 0.86124 -0.23330 0.69443 0.06488 109 2PX 0.04630 0.07633 -0.01144 0.07873 -0.18809 110 2PY -0.00283 -0.08231 0.03972 -0.03005 0.13914 111 2PZ -0.02001 0.15265 -0.08784 0.09528 -0.06379 112 3S 0.01781 -3.33496 1.62727 -2.44881 -0.67268 113 3PX -0.06541 0.05099 0.84797 0.37565 -0.37146 114 3PY 0.01001 -1.23815 1.27658 -0.81767 -0.22368 115 3PZ 0.00421 -1.38167 0.86200 -0.66279 -0.52220 116 4XX 0.04665 0.13517 0.03204 -0.25010 -0.09994 117 4YY -0.01124 -0.07630 0.06283 -0.03101 0.09948 118 4ZZ -0.01418 -0.20547 -0.06035 0.18282 0.02357 119 4XY 0.00032 -0.19816 0.18549 0.34219 -0.05746 120 4XZ -0.04758 0.10368 0.10500 0.24325 -0.35655 121 4YZ -0.03031 0.25143 -0.10408 -0.25065 -0.01574 122 16 O 1S 0.00246 0.00368 0.02149 0.00162 -0.05761 123 2S -0.05083 -0.04538 -0.00225 0.11973 -0.89113 124 2PX 0.00187 0.01293 0.08158 -0.02548 -0.01340 125 2PY -0.01865 0.00590 -0.00350 0.02694 -0.10439 126 2PZ -0.01752 -0.04429 -0.04352 -0.00889 -0.01285 127 3S 0.05241 0.52810 -0.65007 -0.00832 2.90830 128 3PX -0.00598 -0.32710 -0.05669 -0.08506 -0.18630 129 3PY 0.04996 0.02815 -0.22657 -0.11387 1.25913 130 3PZ 0.02398 0.08407 0.19466 -0.03232 -0.02544 131 4XX -0.01317 0.35120 -0.01615 -0.19033 -0.27136 132 4YY 0.05073 -0.08902 -0.06252 -0.12335 0.42582 133 4ZZ -0.01579 -0.25490 0.19820 0.30752 -0.43104 134 4XY -0.03000 0.04795 -0.04324 0.06032 -0.06220 135 4XZ -0.01571 -0.36101 0.01675 -0.05097 0.25254 136 4YZ 0.07823 -0.00447 0.17502 0.05387 0.03640 137 17 C 1S 0.00490 0.00004 0.00002 0.00005 0.08207 138 2S -0.17554 -0.00051 0.00011 -0.00024 -0.29244 139 2PX 0.07225 0.00029 0.00004 0.00025 0.37374 140 2PY 0.00030 -0.05190 -0.01251 -0.06102 -0.00001 141 2PZ 0.02392 0.00016 0.00004 0.00020 0.35302 142 3S 0.08100 -0.00041 -0.00066 -0.00125 -2.19262 143 3PX -0.14399 -0.00005 0.00030 0.00043 0.93033 144 3PY 0.00042 -0.15580 -0.09803 -0.12600 0.00005 145 3PZ 0.07499 0.00022 0.00018 0.00026 0.48119 146 4XX -0.13680 -0.00046 0.00015 -0.00004 0.01520 147 4YY 0.03577 0.00015 -0.00015 -0.00004 0.08320 148 4ZZ 0.16611 0.00053 -0.00002 0.00022 0.07656 149 4XY -0.00052 0.24311 -0.10785 -0.00721 0.00004 150 4XZ -0.00029 -0.00016 -0.00022 -0.00036 -0.61932 151 4YZ 0.00019 -0.09488 0.24702 0.21550 -0.00017 152 18 C 1S 0.00088 -0.04534 0.01894 -0.03860 0.03197 153 2S -0.07648 -0.86215 0.23292 -0.69462 0.06593 154 2PX 0.04724 -0.07618 0.01133 -0.07895 -0.18804 155 2PY 0.00187 -0.08214 0.03971 -0.03010 -0.13880 156 2PZ -0.01855 -0.15284 0.08779 -0.09540 -0.06367 157 3S 0.00369 3.33551 -1.62688 2.44852 -0.67713 158 3PX -0.06046 -0.05178 -0.84792 -0.37642 -0.37094 159 3PY -0.00871 -1.23909 1.27695 -0.81791 0.22606 160 3PZ -0.00454 1.38146 -0.86131 0.66209 -0.52317 161 4XX 0.04859 -0.13462 -0.03224 0.25011 -0.10008 162 4YY -0.00947 0.07614 -0.06266 0.03127 0.09898 163 4ZZ -0.01952 0.20530 0.06053 -0.18305 0.02398 164 4XY -0.00225 -0.19809 0.18564 0.34233 0.05747 165 4XZ -0.04721 -0.10442 -0.10499 -0.24368 -0.35631 166 4YZ 0.03079 0.25172 -0.10425 -0.25051 0.01623 167 19 H 1S -0.10825 -0.00031 0.00012 0.00001 0.12040 168 2S -0.01708 0.00009 -0.00006 0.00010 0.08708 169 20 H 1S 0.08118 0.00022 -0.00010 -0.00001 -0.06760 170 2S 0.04605 0.00008 0.00004 0.00006 0.04224 171 21 O 1S 0.00246 -0.00370 -0.02152 -0.00169 -0.05759 172 2S -0.04935 0.04471 0.00201 -0.12078 -0.89098 173 2PX 0.00183 -0.01289 -0.08158 0.02547 -0.01337 174 2PY 0.01790 0.00600 -0.00352 0.02705 0.10443 175 2PZ -0.01808 0.04420 0.04354 0.00886 -0.01281 176 3S 0.05217 -0.52653 0.65102 0.01169 2.90810 177 3PX -0.00798 0.32698 0.05675 0.08489 -0.18660 178 3PY -0.04774 0.02740 -0.22686 -0.11531 -1.25904 179 3PZ 0.02578 -0.08386 -0.19474 0.03224 -0.02597 180 4XX -0.00949 -0.35132 0.01605 0.19003 -0.27152 181 4YY 0.04963 0.08953 0.06243 0.12377 0.42573 182 4ZZ -0.01824 0.25448 -0.19820 -0.30796 -0.43077 183 4XY 0.02944 0.04807 -0.04335 0.06034 0.06220 184 4XZ -0.01859 0.36105 -0.01659 0.05129 0.25232 185 4YZ -0.08005 -0.00516 0.17526 0.05399 -0.03594 186 22 H 1S 0.01738 0.07431 -0.19557 -0.04983 0.02555 187 2S 0.00509 0.35281 -0.47611 0.12061 -0.20568 188 23 H 1S 0.01611 -0.07387 0.19538 0.04984 0.02550 189 2S 0.00646 -0.35283 0.47631 -0.12070 -0.20530 166 167 168 169 170 V V V V V Eigenvalues -- 2.62921 2.67331 2.69128 2.69856 2.70414 1 1 C 1S 0.03785 0.08038 0.02045 -0.02250 -0.05442 2 2S -0.03596 0.33275 0.07769 0.08585 -0.06511 3 2PX -0.27044 -0.07773 -0.02986 0.15261 0.01648 4 2PY -0.27445 0.19335 -0.07208 0.02791 -0.26772 5 2PZ -0.20470 -0.03989 -0.04045 0.14952 0.02780 6 3S -1.02239 -4.59373 -1.08302 0.90517 2.20799 7 3PX -0.45830 -1.32169 -0.47119 0.32489 0.50704 8 3PY -0.04620 1.56036 -0.03316 0.38947 -0.85771 9 3PZ -0.41418 -1.29866 -0.69345 0.27657 0.36644 10 4XX -0.08546 0.09897 0.14172 0.13301 -0.37134 11 4YY -0.08741 -0.45472 0.11768 -0.20897 0.51189 12 4ZZ 0.15977 0.29864 -0.20929 0.18120 -0.14971 13 4XY -0.32408 0.14148 -0.08271 0.09054 -0.12860 14 4XZ -0.25202 -0.37227 -0.24177 0.38901 0.10897 15 4YZ -0.24573 0.30736 -0.25959 0.12280 0.28620 16 2 C 1S 0.03772 -0.08042 -0.02047 -0.02257 0.05440 17 2S -0.03646 -0.33268 -0.07748 0.08581 0.06549 18 2PX -0.27030 0.07804 0.03000 0.15253 -0.01632 19 2PY 0.27506 0.19305 -0.07182 -0.02707 -0.26763 20 2PZ -0.20464 0.04011 0.04062 0.14946 -0.02765 21 3S -1.01664 4.59480 1.08474 0.90816 -2.20719 22 3PX -0.45684 1.32252 0.47171 0.32479 -0.50704 23 3PY 0.04893 1.55970 -0.03470 -0.38696 -0.85820 24 3PZ -0.41319 1.29956 0.69390 0.27550 -0.36651 25 4XX -0.08522 -0.09889 -0.14139 0.13250 0.37149 26 4YY -0.08671 0.45461 -0.11839 -0.20716 -0.51235 27 4ZZ 0.15892 -0.29862 0.21000 0.18012 0.15016 28 4XY 0.32418 0.14129 -0.08264 -0.09008 -0.12893 29 4XZ -0.25153 0.37264 0.24266 0.38842 -0.10836 30 4YZ 0.24645 0.30723 -0.25983 -0.12278 0.28592 31 3 C 1S -0.05644 0.04421 0.02696 -0.00358 0.01306 32 2S 0.03494 0.56501 0.10326 -0.04839 -0.23199 33 2PX -0.18096 0.08569 0.10053 0.17877 -0.13146 34 2PY 0.14640 0.04940 -0.05383 -0.05638 -0.07792 35 2PZ -0.10868 0.08230 0.09884 0.25058 -0.13732 36 3S 1.46501 -2.97034 -1.32514 -0.12590 0.67631 37 3PX -0.35801 0.41359 0.38677 0.59143 -0.13566 38 3PY 0.69142 -1.64935 -0.63915 -0.01335 0.56720 39 3PZ -0.10442 0.15887 -0.15527 0.84684 -0.21816 40 4XX 0.04026 0.15198 -0.15539 -0.20827 0.34423 41 4YY -0.38835 -0.14019 -0.08131 -0.24048 0.10064 42 4ZZ 0.27738 -0.07398 0.16038 0.39348 -0.34917 43 4XY -0.19196 0.15521 0.13676 0.42433 -0.04012 44 4XZ 0.64487 -0.16923 -0.11330 -0.03161 0.02876 45 4YZ -0.17999 0.14401 -0.15783 0.50605 -0.02140 46 4 C 1S 0.02308 -0.03649 0.03991 0.03982 0.00039 47 2S 0.02314 0.06162 -0.00681 -0.05523 0.23718 48 2PX 0.04885 -0.02107 0.00840 0.06285 -0.00557 49 2PY 0.11827 0.07528 -0.20437 0.08124 -0.04931 50 2PZ 0.11307 -0.10349 -0.03739 0.18809 -0.07848 51 3S -0.44633 1.56500 -0.43270 -0.77377 -0.81665 52 3PX -0.02486 -0.18833 -0.30825 0.07423 -0.19727 53 3PY -0.05895 0.57164 -0.54251 0.19944 -0.61436 54 3PZ 0.32447 -0.29581 -0.24755 0.43789 0.07471 55 4XX 0.20387 -0.21208 0.32962 0.21693 -0.09990 56 4YY -0.04323 0.25009 -0.60107 0.12877 -0.10874 57 4ZZ -0.10875 -0.15423 0.37209 -0.28947 0.11363 58 4XY 0.00184 0.02435 -0.09284 -0.07620 0.14311 59 4XZ 0.01359 -0.01741 0.05263 -0.15125 0.20700 60 4YZ -0.19608 0.02035 -0.13555 -0.24578 0.38032 61 5 C 1S 0.02315 0.03645 -0.03974 0.03998 -0.00028 62 2S 0.02314 -0.06185 0.00655 -0.05470 -0.23715 63 2PX 0.04886 0.02096 -0.00811 0.06277 0.00573 64 2PY -0.11803 0.07544 -0.20479 -0.08048 -0.04962 65 2PZ 0.11309 0.10342 0.03813 0.18786 0.07893 66 3S -0.44833 -1.56405 0.42950 -0.77799 0.81440 67 3PX -0.02534 0.18821 0.30844 0.07297 0.19738 68 3PY 0.06000 0.57142 -0.54322 -0.19614 -0.61469 69 3PZ 0.32448 0.29528 0.24930 0.43722 -0.07338 70 4XX 0.20443 0.21189 -0.32860 0.21808 0.10060 71 4YY -0.04410 -0.25011 0.60157 0.12630 0.10882 72 4ZZ -0.10826 0.15442 -0.37329 -0.28797 -0.11428 73 4XY -0.00192 0.02438 -0.09252 0.07616 0.14321 74 4XZ 0.01412 0.01758 -0.05316 -0.15020 -0.20732 75 4YZ 0.19611 0.01998 -0.13413 0.24557 0.38113 76 6 C 1S -0.05645 -0.04414 -0.02704 -0.00347 -0.01311 77 2S 0.03467 -0.56494 -0.10335 -0.04892 0.23187 78 2PX -0.18114 -0.08553 -0.10014 0.17878 0.13169 79 2PY -0.14622 0.04959 -0.05375 0.05668 -0.07798 80 2PZ -0.10881 -0.08225 -0.09815 0.25057 0.13778 81 3S 1.46662 2.96831 1.32643 -0.12758 -0.67508 82 3PX -0.35856 -0.41382 -0.38571 0.59226 0.13660 83 3PY -0.69245 -1.64827 -0.63998 0.01303 0.56650 84 3PZ -0.10500 -0.15936 0.15800 0.84597 0.22018 85 4XX 0.03993 -0.15173 0.15489 -0.20827 -0.34492 86 4YY -0.38845 0.14028 0.07993 -0.24005 -0.10100 87 4ZZ 0.27774 0.07374 -0.15876 0.39311 0.35015 88 4XY 0.19179 0.15509 0.13558 -0.42468 -0.04061 89 4XZ 0.64522 0.16864 0.11413 -0.03223 -0.02851 90 4YZ 0.17995 0.14393 -0.15937 -0.50564 -0.02265 91 7 H 1S 0.20470 0.02954 0.04130 0.13524 -0.01399 92 2S 0.05611 -0.29579 -0.22400 -0.06137 0.14323 93 8 H 1S -0.09885 -0.19297 0.03141 -0.12349 -0.02686 94 2S -0.09358 0.59588 0.13747 0.10425 -0.15623 95 9 H 1S -0.09858 0.19306 -0.03195 -0.12344 0.02664 96 2S -0.09426 -0.59575 -0.13720 0.10415 0.15632 97 10 H 1S 0.20472 -0.02964 -0.04050 0.13537 0.01417 98 2S 0.05627 0.29563 0.22383 -0.06162 -0.14320 99 11 H 1S -0.05809 0.01952 0.08606 -0.02849 -0.11729 100 2S -0.06564 0.02565 -0.00589 -0.02852 0.14755 101 12 H 1S -0.02396 -0.00452 0.10083 -0.03591 -0.12590 102 2S 0.02465 -0.03346 -0.16069 -0.04659 -0.01108 103 13 H 1S -0.05814 -0.01942 -0.08623 -0.02861 0.11713 104 2S -0.06553 -0.02552 0.00572 -0.02837 -0.14776 105 14 H 1S -0.02379 0.00443 -0.10099 -0.03574 0.12592 106 2S 0.02431 0.03364 0.16059 -0.04715 0.01088 107 15 C 1S -0.00639 -0.02316 -0.03306 0.00833 -0.03893 108 2S -0.09278 -0.14464 -0.07935 -0.04398 -0.03863 109 2PX 0.10741 -0.12301 -0.04321 -0.05336 0.04656 110 2PY -0.01184 0.18344 0.20360 0.02909 0.19175 111 2PZ 0.00837 -0.07198 -0.04018 -0.05666 0.00736 112 3S 0.30162 1.06801 1.26703 -0.15978 1.28768 113 3PX 0.04083 -0.03729 0.09440 -0.05447 0.04559 114 3PY -0.07861 0.67137 0.83764 0.06549 0.65010 115 3PZ 0.08356 0.36122 0.29279 -0.00831 0.07228 116 4XX 0.04632 -0.21055 -0.29468 -0.00844 -0.18450 117 4YY -0.02406 0.37419 0.43821 0.01003 0.41834 118 4ZZ 0.01233 -0.09791 -0.10660 0.00889 -0.22267 119 4XY 0.02942 0.04339 0.02401 0.08118 -0.09137 120 4XZ 0.11374 -0.16450 -0.00651 -0.03875 0.10094 121 4YZ 0.00187 -0.01196 0.13449 0.05617 0.14891 122 16 O 1S 0.01665 -0.03031 -0.02188 -0.00955 -0.00117 123 2S 0.19312 -0.24041 -0.12891 0.02110 -0.01810 124 2PX 0.00730 -0.02365 -0.03113 -0.01259 -0.01051 125 2PY 0.02044 -0.00374 0.00258 0.01710 0.00929 126 2PZ -0.01239 -0.00239 -0.01015 0.00319 -0.02242 127 3S -0.71264 0.70236 0.39730 0.03668 -0.00198 128 3PX 0.07853 0.13582 0.18168 -0.05298 0.13073 129 3PY -0.27115 0.33425 0.20847 -0.06940 0.02704 130 3PZ 0.06813 0.02838 0.07163 -0.09627 0.14454 131 4XX 0.06460 -0.12514 -0.11614 0.08152 -0.00527 132 4YY -0.07926 0.15929 0.12427 -0.17733 0.09024 133 4ZZ 0.10131 -0.14369 -0.07752 0.04114 -0.05791 134 4XY 0.05210 0.06552 0.10881 -0.01763 0.06361 135 4XZ -0.07386 0.23186 0.14969 0.14202 -0.05322 136 4YZ 0.01991 0.05938 0.07103 -0.00681 0.03586 137 17 C 1S -0.01650 0.00004 -0.00002 -0.00568 0.00000 138 2S -0.03446 -0.00003 -0.00005 -0.02941 0.00005 139 2PX -0.05107 0.00013 -0.00005 -0.01265 -0.00003 140 2PY -0.00004 0.28072 0.22955 -0.00052 0.08166 141 2PZ -0.06769 0.00020 -0.00005 -0.03309 -0.00005 142 3S 0.55991 -0.00105 0.00058 0.18106 0.00013 143 3PX -0.28530 0.00048 -0.00053 -0.20443 -0.00041 144 3PY -0.00015 0.38974 0.32614 -0.00076 0.15305 145 3PZ -0.11469 0.00024 -0.00002 -0.00571 -0.00003 146 4XX 0.02375 0.00006 0.00016 0.06741 0.00030 147 4YY -0.05743 0.00006 -0.00024 -0.13671 -0.00055 148 4ZZ 0.02735 -0.00007 0.00013 0.09630 0.00027 149 4XY 0.00008 -0.33588 -0.27190 0.00058 -0.10748 150 4XZ 0.15415 -0.00030 0.00023 0.10097 0.00025 151 4YZ 0.00008 -0.27357 -0.22815 0.00049 -0.11994 152 18 C 1S -0.00653 0.02317 0.03306 0.00816 0.03895 153 2S -0.09322 0.14483 0.07910 -0.04407 0.03806 154 2PX 0.10763 0.12281 0.04313 -0.05339 -0.04677 155 2PY 0.01138 0.18320 0.20346 -0.03015 0.19170 156 2PZ 0.00836 0.07204 0.04011 -0.05676 -0.00756 157 3S 0.30655 -1.06847 -1.26687 -0.15438 -1.28782 158 3PX 0.04121 0.03708 -0.09455 -0.05449 -0.04575 159 3PY 0.07634 0.67194 0.83786 -0.06877 0.64961 160 3PZ 0.08459 -0.36149 -0.29238 -0.00796 -0.07155 161 4XX 0.04588 0.21042 0.29477 -0.00988 0.18455 162 4YY -0.02318 -0.37423 -0.43838 0.01244 -0.41846 163 4ZZ 0.01185 0.09794 0.10668 0.00803 0.22290 164 4XY -0.02961 0.04331 0.02361 -0.08107 -0.09182 165 4XZ 0.11387 0.16422 0.00654 -0.03860 -0.10105 166 4YZ -0.00221 -0.01225 0.13394 -0.05702 0.14832 167 19 H 1S -0.04646 0.00008 -0.00016 -0.06890 -0.00016 168 2S -0.04112 0.00007 0.00000 0.00519 0.00010 169 20 H 1S 0.01168 -0.00005 0.00002 0.00831 -0.00002 170 2S 0.01865 0.00000 0.00015 0.07066 0.00019 171 21 O 1S 0.01664 0.03026 0.02186 -0.00964 0.00112 172 2S 0.19345 0.23971 0.12927 0.02051 0.01827 173 2PX 0.00720 0.02362 0.03107 -0.01275 0.01048 174 2PY -0.02052 -0.00368 0.00248 -0.01712 0.00911 175 2PZ -0.01246 0.00236 0.01012 0.00310 0.02243 176 3S -0.71354 -0.69996 -0.39810 0.03869 0.00187 177 3PX 0.07917 -0.13591 -0.18167 -0.05212 -0.13072 178 3PY 0.27137 0.33321 0.20909 0.06844 0.02769 179 3PZ 0.06859 -0.02817 -0.07168 -0.09572 -0.14475 180 4XX 0.06447 0.12497 0.11658 0.08111 0.00579 181 4YY -0.07913 -0.15908 -0.12513 -0.17670 -0.09137 182 4ZZ 0.10129 0.14345 0.07780 0.04071 0.05827 183 4XY -0.05231 0.06562 0.10880 0.01701 0.06333 184 4XZ -0.07388 -0.23155 -0.14922 0.14245 0.05406 185 4YZ -0.02014 0.05920 0.07089 0.00635 0.03562 186 22 H 1S -0.06042 -0.02852 0.08990 -0.01257 0.13225 187 2S -0.00904 -0.18206 -0.23655 0.07832 -0.10724 188 23 H 1S -0.06016 0.02847 -0.09012 -0.01187 -0.13234 189 2S -0.00955 0.18177 0.23677 0.07760 0.10777 171 172 173 174 175 V V V V V Eigenvalues -- 2.73701 2.75653 2.83401 2.84920 2.85995 1 1 C 1S 0.00703 -0.05737 -0.00226 -0.02096 0.01163 2 2S 0.02984 -0.35914 0.06175 -0.06748 0.11748 3 2PX -0.02823 0.13608 0.02763 0.06873 -0.02966 4 2PY 0.00065 0.12452 0.00890 0.01276 -0.04269 5 2PZ -0.04076 0.09906 0.00624 0.04903 -0.03908 6 3S -0.36789 4.50680 0.20769 2.12909 -0.55143 7 3PX -0.11964 1.70079 0.07954 0.82202 -0.23358 8 3PY -0.14843 -0.99427 -0.01871 -0.43449 -0.06503 9 3PZ -0.04763 1.68499 0.07314 0.79638 -0.11144 10 4XX -0.03823 0.16589 0.02334 -0.03549 -0.05377 11 4YY 0.04599 -0.16403 -0.02475 0.01943 0.00308 12 4ZZ -0.04563 -0.00913 -0.04291 0.02367 0.00964 13 4XY -0.01476 0.01164 0.01533 -0.02882 -0.02426 14 4XZ -0.09842 0.38110 -0.03178 0.11704 -0.07144 15 4YZ -0.01612 -0.16263 -0.04446 -0.00790 -0.01770 16 2 C 1S 0.00716 0.05737 0.00226 0.02092 0.01163 17 2S 0.03102 0.35938 -0.06176 0.06723 0.11744 18 2PX -0.02862 -0.13607 -0.02764 -0.06860 -0.02975 19 2PY 0.00001 0.12480 0.00892 0.01261 0.04281 20 2PZ -0.04102 -0.09899 -0.00626 -0.04884 -0.03915 21 3S -0.38026 -4.50686 -0.20773 -2.12767 -0.55323 22 3PX -0.12460 -1.70118 -0.07954 -0.82145 -0.23451 23 3PY 0.14610 -0.99387 -0.01868 -0.43419 0.06516 24 3PZ -0.05273 -1.68569 -0.07320 -0.79620 -0.11236 25 4XX -0.03913 -0.16583 -0.02330 0.03558 -0.05372 26 4YY 0.04695 0.16387 0.02475 -0.01939 0.00315 27 4ZZ -0.04573 0.00915 0.04285 -0.02371 0.00949 28 4XY 0.01498 0.01196 0.01534 -0.02894 0.02433 29 4XZ -0.09957 -0.38114 0.03173 -0.11680 -0.07160 30 4YZ 0.01538 -0.16240 -0.04446 -0.00798 0.01789 31 3 C 1S -0.00290 -0.09466 -0.00778 -0.04365 -0.01217 32 2S -0.03181 -1.13359 -0.24550 -0.84424 -0.07144 33 2PX -0.03304 -0.16034 -0.00551 -0.04561 -0.01115 34 2PY 0.00925 -0.02838 -0.03850 -0.09008 0.00396 35 2PZ -0.05484 0.00109 0.03207 -0.12163 -0.02470 36 3S 0.17858 5.54231 0.56379 2.66039 0.51792 37 3PX -0.13076 -0.23223 0.05591 -0.04190 -0.11240 38 3PY 0.00896 2.59852 0.28878 1.39482 0.23479 39 3PZ -0.29964 0.38443 -0.03933 -0.23410 -0.25424 40 4XX 0.06529 -0.16711 -0.01069 0.22789 0.03367 41 4YY 0.06141 0.19994 0.00853 0.07775 0.00191 42 4ZZ -0.10135 0.25661 0.08440 -0.06339 -0.02202 43 4XY -0.10657 -0.21856 0.00807 -0.00131 -0.06238 44 4XZ -0.01238 0.30955 0.01201 -0.00418 0.04567 45 4YZ -0.11112 0.06992 -0.00364 -0.15054 -0.06071 46 4 C 1S -0.01246 0.04816 0.00918 -0.00097 -0.00819 47 2S -0.04378 0.38430 0.01053 -0.13578 0.04138 48 2PX -0.02470 0.07648 0.00394 -0.02559 0.02053 49 2PY -0.03235 0.12087 0.00625 -0.05022 0.01385 50 2PZ -0.03410 0.21667 0.03267 0.08400 -0.00879 51 3S 0.28520 -3.30999 -0.37281 -0.73184 0.07496 52 3PX 0.03350 0.30429 0.04488 0.48039 -0.05292 53 3PY -0.04432 -0.09472 -0.08044 -0.23368 -0.08216 54 3PZ -0.14938 1.28621 0.10412 -0.07099 0.01618 55 4XX -0.04705 -0.00127 0.02810 0.04997 -0.02614 56 4YY -0.02761 0.33424 0.00143 -0.16097 -0.03550 57 4ZZ 0.07236 -0.35948 -0.00832 0.14077 0.00793 58 4XY 0.02128 -0.02146 -0.00257 0.08708 0.02723 59 4XZ 0.01660 -0.15229 -0.01275 0.03137 -0.02572 60 4YZ 0.05937 -0.07854 -0.02328 0.06348 0.01385 61 5 C 1S -0.01260 -0.04810 -0.00918 0.00098 -0.00817 62 2S -0.04461 -0.38378 -0.01046 0.13580 0.04170 63 2PX -0.02490 -0.07629 -0.00393 0.02554 0.02062 64 2PY 0.03279 0.12070 0.00626 -0.05016 -0.01405 65 2PZ -0.03485 -0.21652 -0.03266 -0.08403 -0.00882 66 3S 0.29421 3.30821 0.37260 0.73185 0.07517 67 3PX 0.03228 -0.30405 -0.04482 -0.48026 -0.05368 68 3PY 0.04477 -0.09433 -0.08045 -0.23384 0.08159 69 3PZ -0.15305 -1.28516 -0.10408 0.07073 0.01688 70 4XX -0.04719 0.00136 -0.02812 -0.04992 -0.02625 71 4YY -0.02874 -0.33411 -0.00142 0.16099 -0.03490 72 4ZZ 0.07358 0.35914 0.00829 -0.14080 0.00741 73 4XY -0.02152 -0.02147 -0.00259 0.08709 -0.02705 74 4XZ 0.01713 0.15192 0.01270 -0.03128 -0.02591 75 4YZ -0.06006 -0.07847 -0.02327 0.06359 -0.01372 76 6 C 1S -0.00259 0.09464 0.00778 0.04369 -0.01211 77 2S -0.02865 1.13364 0.24549 0.84434 -0.07036 78 2PX -0.03263 0.16033 0.00550 0.04553 -0.01104 79 2PY -0.00920 -0.02853 -0.03850 -0.09007 -0.00404 80 2PZ -0.05493 -0.00095 -0.03208 0.12177 -0.02440 81 3S 0.16208 -5.54112 -0.56364 -2.66216 0.51496 82 3PX -0.12995 0.23320 -0.05586 0.04254 -0.11239 83 3PY -0.00137 2.59780 0.28870 1.39560 -0.23325 84 3PZ -0.30097 -0.38291 0.03953 0.23488 -0.25352 85 4XX 0.06628 0.16651 0.01071 -0.22818 0.03316 86 4YY 0.06083 -0.19973 -0.00850 -0.07750 0.00183 87 4ZZ -0.10247 -0.25623 -0.08444 0.06339 -0.02170 88 4XY 0.10591 -0.21880 0.00809 -0.00148 0.06238 89 4XZ -0.01321 -0.30899 -0.01193 0.00386 0.04583 90 4YZ 0.11134 0.06970 -0.00364 -0.15073 0.06025 91 7 H 1S -0.05964 -0.12706 -0.00995 -0.01856 -0.00859 92 2S 0.02873 0.59882 0.07973 0.25639 0.06760 93 8 H 1S 0.05535 0.11360 -0.01001 0.00782 0.03102 94 2S -0.00754 -0.59133 -0.01286 -0.27275 -0.03266 95 9 H 1S 0.05496 -0.11376 0.01001 -0.00788 0.03108 96 2S -0.00575 0.59114 0.01285 0.27286 -0.03241 97 10 H 1S -0.05928 0.12705 0.00993 0.01846 -0.00857 98 2S 0.02707 -0.59872 -0.07970 -0.25652 0.06745 99 11 H 1S -0.00182 -0.12353 -0.00689 -0.05944 -0.03005 100 2S 0.03813 -0.01697 -0.02118 -0.19946 -0.03078 101 12 H 1S 0.00440 -0.17630 -0.01469 0.02004 0.02032 102 2S -0.03975 -0.07162 0.02138 0.11114 0.00092 103 13 H 1S -0.00151 0.12345 0.00688 0.05950 -0.02998 104 2S 0.03838 0.01673 0.02119 0.19954 -0.03039 105 14 H 1S 0.00473 0.17641 0.01472 -0.02005 0.02020 106 2S -0.03956 0.07161 -0.02139 -0.11123 0.00068 107 15 C 1S 0.02912 0.00662 -0.00760 0.12076 0.03905 108 2S -0.03896 0.15621 0.11812 0.97261 -0.16672 109 2PX -0.23064 0.02982 -0.07820 -0.20774 -0.32239 110 2PY 0.16236 0.18495 0.22727 -0.25209 0.09867 111 2PZ -0.13739 -0.05204 -0.05166 0.04590 -0.23220 112 3S -0.66125 -0.62438 0.09487 -6.63769 -1.10569 113 3PX -0.17342 -0.06062 0.02309 -0.68650 -0.41873 114 3PY 0.17369 0.27715 0.20546 -2.67540 0.35221 115 3PZ -0.21466 -0.56311 -0.14387 -2.30683 -0.38001 116 4XX -0.00470 -0.24297 -0.19715 0.15606 -0.21461 117 4YY -0.04836 0.45547 0.45724 -0.52139 0.21456 118 4ZZ 0.07713 -0.15517 -0.25918 0.13879 -0.04260 119 4XY 0.21418 -0.00992 -0.45033 -0.04864 0.16227 120 4XZ -0.19423 0.08215 -0.08874 -0.31578 -0.40705 121 4YZ 0.17046 0.12554 -0.54966 -0.35529 0.12865 122 16 O 1S -0.05219 -0.01486 0.03214 -0.02767 -0.00572 123 2S -0.46928 -0.35410 0.05439 -0.86431 -0.06551 124 2PX -0.00106 -0.00225 0.03828 0.04633 0.06105 125 2PY 0.05347 0.00390 -0.02764 -0.04412 0.05828 126 2PZ -0.00240 -0.02425 0.02733 0.00982 0.04423 127 3S 1.72269 1.11079 -0.43277 2.95682 0.23231 128 3PX -0.16206 -0.06172 -0.21065 -0.61821 -1.11640 129 3PY 0.37207 0.34533 -0.08649 0.98682 -0.37348 130 3PZ -0.06088 0.09163 -0.14240 -0.13754 -0.84298 131 4XX 0.21300 -0.04171 -0.04613 0.03776 0.28968 132 4YY -0.39472 0.15510 0.15108 0.24925 -0.33512 133 4ZZ -0.05578 -0.08901 0.08001 -0.26184 0.07899 134 4XY 0.19332 0.12595 -0.41837 0.03836 -0.63627 135 4XZ 0.58562 0.07978 -0.19664 0.16378 0.25365 136 4YZ 0.18161 0.11951 -0.26992 0.14696 -0.48895 137 17 C 1S 0.05019 -0.00011 -0.00001 0.00009 -0.08411 138 2S -0.04151 0.00030 -0.00005 -0.00021 0.16548 139 2PX 0.15208 -0.00041 -0.00002 0.00031 -0.28454 140 2PY 0.00022 0.31236 -0.32842 0.53524 0.00059 141 2PZ 0.14384 -0.00033 -0.00008 0.00041 -0.25335 142 3S -1.27341 0.00289 0.00027 -0.00211 2.03637 143 3PX 0.21059 -0.00064 -0.00003 0.00052 -0.43746 144 3PY 0.00023 0.34076 -0.35579 0.33119 0.00038 145 3PZ 0.09248 -0.00020 -0.00007 0.00028 -0.31528 146 4XX 0.42435 -0.00071 -0.00008 0.00027 -0.26723 147 4YY -0.74791 0.00125 0.00007 -0.00035 0.46981 148 4ZZ 0.40027 -0.00076 0.00002 0.00021 -0.28458 149 4XY -0.00036 -0.34069 0.20955 -0.47277 -0.00044 150 4XZ 0.01545 0.00009 0.00002 -0.00033 0.18931 151 4YZ -0.00050 -0.25464 0.25307 -0.34930 -0.00013 152 18 C 1S 0.02907 -0.00672 0.00761 -0.12084 0.03883 153 2S -0.03932 -0.15681 -0.11815 -0.97249 -0.16839 154 2PX -0.23068 -0.02916 0.07816 0.20834 -0.32192 155 2PY -0.16189 0.18566 0.22724 -0.25196 -0.09911 156 2PZ -0.13726 0.05242 0.05176 -0.04562 -0.23229 157 3S -0.65832 0.62691 -0.09499 6.64014 -1.09344 158 3PX -0.17315 0.06127 -0.02318 0.68695 -0.41760 159 3PY -0.17350 0.27663 0.20535 -2.67581 -0.35702 160 3PZ -0.21297 0.56466 0.14390 2.30657 -0.37605 161 4XX -0.00427 0.24309 0.19710 -0.15549 -0.21506 162 4YY -0.04912 -0.45523 -0.45677 0.52118 0.21595 163 4ZZ 0.07731 0.15503 0.25872 -0.13902 -0.04303 164 4XY -0.21420 -0.00929 -0.45021 -0.04851 -0.16203 165 4XZ -0.19450 -0.08141 0.08832 0.31631 -0.40648 166 4YZ -0.17034 0.12565 -0.54999 -0.35458 -0.12907 167 19 H 1S -0.06428 0.00005 0.00001 0.00003 -0.04328 168 2S 0.23642 -0.00045 -0.00006 0.00026 -0.14862 169 20 H 1S -0.08438 0.00014 0.00001 -0.00002 -0.00546 170 2S 0.17880 -0.00029 -0.00004 0.00010 -0.13110 171 21 O 1S -0.05217 0.01504 -0.03212 0.02768 -0.00566 172 2S -0.46844 0.35616 -0.05448 0.86425 -0.06392 173 2PX -0.00107 0.00229 -0.03823 -0.04645 0.06098 174 2PY -0.05348 0.00394 -0.02762 -0.04398 -0.05837 175 2PZ -0.00238 0.02430 -0.02731 -0.00992 0.04419 176 3S 1.71999 -1.11795 0.43275 -2.95683 0.22679 177 3PX -0.16163 0.06210 0.21036 0.62041 -1.11522 178 3PY -0.37126 0.34763 -0.08658 0.98580 0.37578 179 3PZ -0.06102 -0.09158 0.14219 0.13956 -0.84249 180 4XX 0.21305 0.04136 0.04612 -0.03833 0.28965 181 4YY -0.39485 -0.15458 -0.15062 -0.24867 -0.33598 182 4ZZ -0.05580 0.08957 -0.08030 0.26182 0.07985 183 4XY -0.19354 0.12668 -0.41826 0.03715 0.63621 184 4XZ 0.58534 -0.08152 0.19633 -0.16411 0.25354 185 4YZ -0.18169 0.12012 -0.26979 0.14575 0.48899 186 22 H 1S 0.00389 0.10516 -0.29930 -0.24524 0.03562 187 2S 0.05349 -0.08968 0.13611 0.84879 0.04485 188 23 H 1S 0.00375 -0.10516 0.29947 0.24548 0.03612 189 2S 0.05356 0.08999 -0.13618 -0.84910 0.04328 176 177 178 179 180 V V V V V Eigenvalues -- 2.94540 3.11853 3.14239 4.01455 4.14538 1 1 C 1S -0.00085 0.00064 0.06054 -0.01627 -0.00289 2 2S 0.02337 -0.20219 0.01464 0.23538 0.43751 3 2PX 0.17142 -0.00285 -0.08726 -0.02893 -0.03967 4 2PY 0.40613 0.02187 0.08228 -0.03413 0.02036 5 2PZ 0.15463 0.02010 -0.05243 -0.03512 -0.04030 6 3S -0.27614 1.00295 -2.83940 -0.39671 -2.10527 7 3PX 0.62741 0.42732 -0.94528 -0.18640 -0.85768 8 3PY 1.48713 -0.16127 0.77494 -0.05024 0.65817 9 3PZ 0.39922 0.21279 -0.96043 -0.09609 -0.67153 10 4XX 0.36791 0.06785 0.13304 -0.13324 -0.16220 11 4YY -0.65081 -0.10236 -0.38428 -0.08747 -0.21138 12 4ZZ 0.24724 0.11788 0.31718 -0.09129 -0.09609 13 4XY 0.28278 -0.20235 -0.53101 -0.01351 -0.03070 14 4XZ 0.38284 0.05079 -0.04211 -0.04461 -0.07954 15 4YZ 0.30931 -0.13825 -0.42376 -0.00518 -0.03895 16 2 C 1S 0.00085 -0.00066 -0.06055 -0.01627 0.00128 17 2S -0.02349 0.20233 -0.01465 0.23523 -0.42600 18 2PX -0.17131 0.00290 0.08732 -0.02892 0.03972 19 2PY 0.40620 0.02185 0.08214 0.03416 0.02076 20 2PZ -0.15460 -0.02004 0.05247 -0.03511 0.04056 21 3S 0.27606 -1.00283 2.83967 -0.39625 2.10709 22 3PX -0.62693 -0.42729 0.94555 -0.18609 0.85697 23 3PY 1.48752 -0.16110 0.77447 0.05033 0.65764 24 3PZ -0.39891 -0.21280 0.96077 -0.09592 0.67082 25 4XX -0.36770 -0.06802 -0.13333 -0.13315 0.15572 26 4YY 0.65059 0.10247 0.38476 -0.08743 0.20541 27 4ZZ -0.24720 -0.11796 -0.31739 -0.09125 0.08975 28 4XY 0.28317 -0.20231 -0.53090 0.01354 -0.03080 29 4XZ -0.38273 -0.05083 0.04192 -0.04457 0.07948 30 4YZ 0.30967 -0.13821 -0.42366 0.00520 -0.03911 31 3 C 1S 0.00175 -0.01122 0.06203 0.00818 -0.00095 32 2S 0.31238 -0.48361 0.29665 -0.24810 0.63016 33 2PX -0.21753 0.03696 0.17087 0.00098 0.03593 34 2PY 0.14386 -0.06943 -0.02712 -0.01250 0.00725 35 2PZ -0.23486 -0.03056 0.11802 -0.00974 0.02533 36 3S 0.03085 1.12538 -2.67235 0.49294 -2.00344 37 3PX -0.88954 0.05008 0.18022 -0.10326 0.00008 38 3PY -0.19643 0.62509 -1.30776 0.30756 -1.20472 39 3PZ -1.12379 -0.15939 -0.18728 -0.15930 -0.06037 40 4XX 0.13971 0.10691 -0.13724 0.10932 -0.22919 41 4YY 0.01675 0.18369 0.42918 0.07566 -0.15865 42 4ZZ -0.16291 -0.10060 -0.33714 0.09007 -0.20439 43 4XY -0.39722 -0.00218 -0.03328 -0.02241 0.00552 44 4XZ 0.18621 -0.14189 -0.43540 0.01658 -0.09906 45 4YZ -0.45264 -0.03974 0.00489 -0.04395 0.00514 46 4 C 1S -0.00061 -0.01402 -0.03735 0.02983 0.02103 47 2S 0.04369 -0.14514 0.04839 -0.22118 -0.42287 48 2PX -0.03690 -0.02656 -0.02331 -0.00307 -0.06486 49 2PY -0.13515 -0.01306 -0.06196 -0.01675 -0.00256 50 2PZ -0.13575 0.03225 -0.16976 0.00480 -0.02974 51 3S 0.38559 0.09490 1.47533 -0.08447 1.11265 52 3PX -0.10937 0.34203 -0.28712 0.10419 0.04179 53 3PY -0.70290 0.02164 0.09952 -0.00283 0.36738 54 3PZ -0.60818 -0.13215 -0.37282 0.05142 -0.66537 55 4XX 0.02126 -0.02880 -0.20362 0.14166 0.11461 56 4YY -0.36806 0.00849 -0.00151 0.11713 0.21492 57 4ZZ 0.35087 0.04543 0.07779 0.09763 0.20872 58 4XY 0.03151 0.05177 0.05025 0.01102 -0.00119 59 4XZ 0.12133 -0.01062 -0.00889 -0.02899 0.07424 60 4YZ 0.09032 0.10457 0.29920 -0.00510 0.00884 61 5 C 1S 0.00061 0.01401 0.03733 0.02983 -0.02298 62 2S -0.04364 0.14521 -0.04839 -0.22100 0.43477 63 2PX 0.03683 0.02656 0.02323 -0.00306 0.06484 64 2PY -0.13521 -0.01305 -0.06195 0.01675 -0.00281 65 2PZ 0.13571 -0.03227 0.16970 0.00482 0.02962 66 3S -0.38555 -0.09479 -1.47510 -0.08476 -1.10628 67 3PX 0.10926 -0.34213 0.28696 0.10405 -0.04192 68 3PY -0.70301 0.02162 0.09940 0.00307 0.36792 69 3PZ 0.60803 0.13204 0.37278 0.05132 0.66630 70 4XX -0.02116 0.02879 0.20359 0.14158 -0.12225 71 4YY 0.36798 -0.00855 0.00135 0.11705 -0.22160 72 4ZZ -0.35088 -0.04540 -0.07764 0.09760 -0.21632 73 4XY 0.03151 0.05172 0.05018 -0.01100 -0.00125 74 4XZ -0.12117 0.01069 0.00909 -0.02898 -0.07409 75 4YZ 0.09058 0.10456 0.29916 0.00508 0.00858 76 6 C 1S -0.00175 0.01124 -0.06202 0.00818 -0.00040 77 2S -0.31238 0.48349 -0.29660 -0.24807 -0.62204 78 2PX 0.21758 -0.03707 -0.17081 0.00098 -0.03628 79 2PY 0.14372 -0.06942 -0.02698 0.01252 0.00697 80 2PZ 0.23483 0.03062 -0.11803 -0.00974 -0.02512 81 3S -0.03069 -1.12581 2.67193 0.49314 2.00741 82 3PX 0.88935 -0.04996 -0.18065 -0.10351 -0.00089 83 3PY -0.19702 0.62536 -1.30766 -0.30773 -1.20513 84 3PZ 1.12380 0.15947 0.18704 -0.15964 0.05934 85 4XX -0.13995 -0.10703 0.13730 0.10932 0.22444 86 4YY -0.01634 -0.18350 -0.42918 0.07563 0.15316 87 4ZZ 0.16277 0.10064 0.33705 0.09009 0.20025 88 4XY -0.39705 -0.00228 -0.03354 0.02243 0.00561 89 4XZ -0.18652 0.14179 0.43519 0.01660 0.09956 90 4YZ -0.45259 -0.03988 0.00451 0.04396 0.00490 91 7 H 1S -0.02708 -0.07306 -0.20906 -0.00612 -0.01093 92 2S -0.02926 0.19028 -0.15941 0.12585 -0.31651 93 8 H 1S -0.00044 0.12264 0.29144 0.03385 0.00964 94 2S 0.04317 -0.12827 0.19095 -0.04182 0.29004 95 9 H 1S 0.00048 -0.12264 -0.29142 0.03387 -0.00886 96 2S -0.04315 0.12829 -0.19093 -0.04191 -0.29169 97 10 H 1S 0.02708 0.07295 0.20909 -0.00609 0.01174 98 2S 0.02925 -0.19036 0.15939 0.12594 0.31531 99 11 H 1S 0.00579 -0.03412 0.03545 -0.01964 -0.01094 100 2S 0.00713 -0.13272 0.10853 0.05742 -0.16679 101 12 H 1S 0.02583 0.01699 -0.03993 -0.00054 0.13881 102 2S -0.02440 0.13230 0.05342 -0.07328 -0.18865 103 13 H 1S -0.00578 0.03412 -0.03543 -0.01966 0.01166 104 2S -0.00712 0.13270 -0.10854 0.05741 0.16456 105 14 H 1S -0.02587 -0.01696 0.03989 -0.00057 -0.13811 106 2S 0.02435 -0.13230 -0.05337 -0.07339 0.18673 107 15 C 1S -0.02478 0.06932 -0.04059 -0.02840 0.08373 108 2S -0.31515 0.38741 -0.23883 0.40574 -0.96473 109 2PX 0.04768 -0.38473 0.11602 -0.06550 0.15612 110 2PY 0.04590 0.20997 -0.05780 0.06390 0.10523 111 2PZ -0.02171 -0.15896 0.05131 -0.00416 0.06602 112 3S 1.69516 -3.66672 2.25887 -0.95575 2.92158 113 3PX 0.22869 -1.03361 0.53560 -0.35879 1.15762 114 3PY 0.69918 -0.64284 0.77131 0.09347 0.62641 115 3PZ 0.66381 -1.80939 1.03331 -0.41114 1.55262 116 4XX -0.01626 -0.31797 0.08909 -0.12912 0.47257 117 4YY 0.10587 0.23452 -0.02824 -0.14056 0.58188 118 4ZZ 0.02116 -0.02349 -0.00410 -0.12506 0.43891 119 4XY -0.02163 0.39819 -0.13004 -0.07721 0.01379 120 4XZ 0.06288 -0.47562 0.17010 -0.06816 0.13013 121 4YZ 0.01786 0.29602 -0.11415 -0.05908 0.03224 122 16 O 1S 0.00807 0.00068 -0.00885 -0.38692 0.39414 123 2S 0.17399 -0.47678 0.25801 -0.42773 0.60903 124 2PX 0.01079 0.00844 -0.00185 0.05449 -0.08236 125 2PY 0.01735 0.03112 -0.00868 -0.13431 0.16568 126 2PZ 0.00766 0.00313 0.00838 0.02323 -0.00598 127 3S -0.70459 1.70433 -0.86514 4.75177 -5.28432 128 3PX 0.14382 -1.40317 0.55743 -0.20708 0.90057 129 3PY -0.24065 0.09037 -0.14501 0.98192 -0.83580 130 3PZ 0.03847 -0.92583 0.31443 -0.06738 0.43194 131 4XX -0.01717 0.46261 -0.21153 -1.22869 1.15350 132 4YY -0.02737 -0.32185 0.06228 -1.13781 1.25099 133 4ZZ 0.04517 0.12482 -0.06103 -1.31328 1.33875 134 4XY 0.01060 -0.43600 0.14799 0.05839 0.15405 135 4XZ -0.03396 0.37517 -0.11863 0.10959 -0.23584 136 4YZ -0.03377 -0.33887 0.10304 0.07387 0.07789 137 17 C 1S 0.00001 -0.00001 0.00000 -0.13443 0.00027 138 2S -0.00002 0.00000 0.00000 1.13656 -0.00081 139 2PX 0.00004 -0.00002 0.00001 0.15858 0.00002 140 2PY -0.11224 -0.27238 0.03987 -0.00002 -0.08167 141 2PZ 0.00000 -0.00005 0.00001 0.12014 0.00000 142 3S -0.00024 0.00005 0.00000 -1.95734 -0.00294 143 3PX -0.00002 -0.00003 -0.00001 0.63032 0.00063 144 3PY -0.05802 -0.73747 0.22795 -0.00010 -0.33589 145 3PZ 0.00006 -0.00025 0.00008 0.54743 0.00044 146 4XX 0.00002 0.00000 -0.00001 -0.65721 0.00078 147 4YY -0.00007 -0.00012 0.00004 -0.48634 0.00088 148 4ZZ 0.00004 0.00009 -0.00003 -0.63973 0.00081 149 4XY 0.08103 0.33269 -0.07076 0.00002 -0.04794 150 4XZ 0.00001 0.00010 -0.00002 -0.04877 -0.00023 151 4YZ 0.05567 0.26755 -0.06469 0.00005 -0.09009 152 18 C 1S 0.02477 -0.06936 0.04059 -0.02840 -0.08567 153 2S 0.31533 -0.38762 0.23901 0.40568 0.97761 154 2PX -0.04757 0.38472 -0.11603 -0.06547 -0.15652 155 2PY 0.04591 0.20986 -0.05781 -0.06394 0.10448 156 2PZ 0.02183 0.15899 -0.05130 -0.00421 -0.06632 157 3S -1.69487 3.66730 -2.25903 -0.95494 -2.91711 158 3PX -0.22849 1.03346 -0.53555 -0.35849 -1.15723 159 3PY 0.69971 -0.64359 0.77195 -0.09356 0.62777 160 3PZ -0.66351 1.80935 -1.03320 -0.41074 -1.55279 161 4XX 0.01629 0.31809 -0.08919 -0.12914 -0.48074 162 4YY -0.10595 -0.23481 0.02831 -0.14051 -0.58901 163 4ZZ -0.02115 0.02360 0.00401 -0.12503 -0.44673 164 4XY -0.02151 0.39788 -0.12994 0.07717 0.01365 165 4XZ -0.06269 0.47583 -0.17021 -0.06805 -0.13033 166 4YZ 0.01782 0.29591 -0.11416 0.05899 0.03218 167 19 H 1S -0.00001 0.00000 0.00000 0.23591 0.00000 168 2S 0.00002 0.00005 -0.00001 -0.03425 0.00053 169 20 H 1S 0.00002 0.00000 0.00000 0.23941 0.00003 170 2S 0.00004 -0.00003 0.00001 -0.02004 0.00031 171 21 O 1S -0.00806 -0.00068 0.00885 -0.38683 -0.39426 172 2S -0.17387 0.47691 -0.25807 -0.42761 -0.60953 173 2PX -0.01082 -0.00849 0.00187 0.05449 0.08201 174 2PY 0.01738 0.03110 -0.00868 0.13426 0.16564 175 2PZ -0.00766 -0.00314 -0.00838 0.02328 0.00580 176 3S 0.70427 -1.70449 0.86528 4.75052 5.28652 177 3PX -0.14344 1.40332 -0.55755 -0.20699 -0.90082 178 3PY -0.24071 0.08988 -0.14487 -0.98166 -0.83657 179 3PZ -0.03833 0.92586 -0.31449 -0.06773 -0.43232 180 4XX 0.01706 -0.46276 0.21159 -1.22838 -1.15326 181 4YY 0.02751 0.32213 -0.06236 -1.13747 -1.25141 182 4ZZ -0.04524 -0.12502 0.06106 -1.31300 -1.33876 183 4XY 0.01044 -0.43578 0.14795 -0.05846 0.15444 184 4XZ 0.03384 -0.37539 0.11872 0.10954 0.23673 185 4YZ -0.03386 -0.33857 0.10298 -0.07380 0.07824 186 22 H 1S 0.01642 0.13466 -0.08509 0.10876 0.08383 187 2S -0.21023 0.32295 -0.26871 -0.06703 -0.47249 188 23 H 1S -0.01650 -0.13464 0.08504 0.10885 -0.08293 189 2S 0.21021 -0.32307 0.26867 -0.06724 0.47044 181 182 183 184 185 V V V V V Eigenvalues -- 4.14962 4.25176 4.27632 4.37383 4.41238 1 1 C 1S -0.16523 -0.26667 -0.14245 -0.04951 0.25004 2 2S 1.15953 1.46506 0.80362 0.29642 -1.44873 3 2PX -0.00198 -0.10450 -0.04654 0.00693 0.06344 4 2PY -0.04836 -0.05334 -0.04297 0.00537 -0.17234 5 2PZ 0.02099 -0.06998 -0.01530 0.03086 0.01495 6 3S 0.23447 1.09017 0.62711 -0.08164 -0.73503 7 3PX -0.06777 0.24333 0.09319 -0.06587 0.15484 8 3PY 0.01842 0.00083 0.08829 -0.03496 0.25333 9 3PZ -0.08151 0.15941 0.01044 -0.08904 0.30381 10 4XX -0.66038 -1.04138 -0.53156 -0.14856 0.94204 11 4YY -0.61440 -0.90889 -0.49988 -0.17437 1.18166 12 4ZZ -0.65037 -1.04291 -0.57067 -0.19523 0.94806 13 4XY 0.00646 -0.02335 -0.01496 0.02132 0.03250 14 4XZ -0.00733 -0.03383 -0.02611 -0.00583 0.00386 15 4YZ 0.01079 -0.03064 -0.00126 0.04173 -0.01217 16 2 C 1S -0.16525 -0.26670 -0.14256 -0.04982 -0.24991 17 2S 1.16403 1.46510 0.80429 0.29822 1.44803 18 2PX -0.00238 -0.10447 -0.04653 0.00687 -0.06344 19 2PY 0.04813 0.05337 0.04290 -0.00561 -0.17235 20 2PZ 0.02058 -0.06997 -0.01528 0.03086 -0.01497 21 3S 0.21287 1.09112 0.62745 -0.08054 0.73461 22 3PX -0.07657 0.24366 0.09305 -0.06599 -0.15478 23 3PY -0.02527 -0.00076 -0.08805 0.03552 0.25347 24 3PZ -0.08842 0.15973 0.01034 -0.08929 -0.30378 25 4XX -0.66204 -1.04142 -0.53197 -0.14974 -0.94155 26 4YY -0.61661 -0.90899 -0.50040 -0.17576 -1.18122 27 4ZZ -0.65134 -1.04300 -0.57107 -0.19640 -0.94756 28 4XY -0.00610 0.02339 0.01498 -0.02131 0.03242 29 4XZ -0.00818 -0.03378 -0.02609 -0.00582 -0.00382 30 4YZ -0.01035 0.03067 0.00128 -0.04175 -0.01220 31 3 C 1S -0.12007 0.06031 0.01038 -0.11731 -0.19366 32 2S 0.72021 -0.30078 -0.16394 0.48012 0.57224 33 2PX -0.04422 -0.09116 -0.04958 0.00747 -0.09508 34 2PY 0.03290 0.05411 0.02790 -0.02052 -0.05270 35 2PZ 0.01930 -0.09999 -0.02276 0.01146 -0.01602 36 3S 0.31544 -0.45059 -0.16715 0.70292 1.48899 37 3PX -0.04610 0.13252 0.16500 0.06360 -0.06807 38 3PY 0.04479 -0.17286 0.04502 0.13942 0.68656 39 3PZ -0.07871 0.15665 0.11583 -0.18371 -0.05716 40 4XX -0.42281 0.29519 0.11877 -0.35272 -0.58967 41 4YY -0.48192 0.24778 0.06046 -0.44261 -0.58253 42 4ZZ -0.35582 0.19148 0.13273 -0.35519 -0.51774 43 4XY -0.01583 -0.08487 0.00089 0.02911 -0.04487 44 4XZ 0.06026 0.04968 0.05086 -0.03175 0.13071 45 4YZ 0.01719 -0.09868 0.00021 -0.00214 -0.02014 46 4 C 1S -0.18552 0.21837 -0.07491 -0.13043 -0.14233 47 2S 1.13579 -1.11053 0.45444 0.58229 0.91426 48 2PX -0.00200 -0.02283 -0.01287 -0.04637 -0.02445 49 2PY 0.02815 -0.00532 0.01959 -0.01633 -0.05123 50 2PZ -0.01136 -0.04206 0.03404 0.03893 0.03575 51 3S 0.62394 -0.91405 0.19136 0.55922 0.14204 52 3PX 0.01205 0.03373 0.07264 0.20320 0.26867 53 3PY -0.08893 0.06077 -0.00379 -0.03079 -0.09490 54 3PZ 0.08643 0.04561 0.02504 -0.07874 0.23323 55 4XX -0.73027 0.83379 -0.29002 -0.47441 -0.56256 56 4YY -0.63629 0.71405 -0.26812 -0.41796 -0.65800 57 4ZZ -0.72519 0.81459 -0.32510 -0.44777 -0.55080 58 4XY 0.00518 0.00318 -0.00021 -0.00276 0.02284 59 4XZ 0.00807 -0.01368 -0.02194 0.00079 0.03392 60 4YZ 0.01912 -0.01086 -0.01275 0.04216 0.03423 61 5 C 1S -0.18530 0.21835 -0.07493 -0.13039 0.14253 62 2S 1.13138 -1.11028 0.45472 0.58207 -0.91524 63 2PX -0.00269 -0.02282 -0.01285 -0.04631 0.02448 64 2PY -0.02811 0.00532 -0.01961 0.01628 -0.05124 65 2PZ -0.01167 -0.04205 0.03404 0.03891 -0.03583 66 3S 0.63524 -0.91449 0.19123 0.55946 -0.14316 67 3PX 0.01266 0.03397 0.07248 0.20274 -0.26869 68 3PY 0.08515 -0.06050 0.00377 0.03077 -0.09490 69 3PZ 0.07957 0.04585 0.02525 -0.07871 -0.23313 70 4XX -0.72908 0.83372 -0.29013 -0.47426 0.56336 71 4YY -0.63403 0.71394 -0.26825 -0.41776 0.65866 72 4ZZ -0.72299 0.81445 -0.32527 -0.44766 0.55159 73 4XY -0.00516 -0.00317 0.00021 0.00279 0.02281 74 4XZ 0.00884 -0.01370 -0.02197 0.00069 -0.03391 75 4YZ -0.01921 0.01082 0.01280 -0.04210 0.03429 76 6 C 1S -0.12010 0.06034 0.01049 -0.11705 0.19364 77 2S 0.72669 -0.30117 -0.16449 0.47927 -0.57180 78 2PX -0.04386 -0.09115 -0.04954 0.00761 0.09508 79 2PY -0.03293 -0.05406 -0.02789 0.02045 -0.05272 80 2PZ 0.01957 -0.09998 -0.02274 0.01149 0.01600 81 3S 0.29510 -0.44993 -0.16759 0.70117 -1.48888 82 3PX -0.04622 0.13239 0.16514 0.06370 0.06814 83 3PY -0.03249 0.17233 -0.04507 -0.13882 0.68660 84 3PZ -0.07937 0.15668 0.11603 -0.18366 0.05764 85 4XX -0.42523 0.29544 0.11914 -0.35196 0.58939 86 4YY -0.48365 0.24787 0.06085 -0.44176 0.58249 87 4ZZ -0.35800 0.19170 0.13314 -0.35438 0.51749 88 4XY 0.01575 0.08483 -0.00092 -0.02913 -0.04484 89 4XZ 0.05915 0.04978 0.05086 -0.03184 -0.13068 90 4YZ -0.01729 0.09866 -0.00031 0.00204 -0.02010 91 7 H 1S 0.07165 -0.03247 0.00770 0.04347 0.06642 92 2S -0.09747 -0.00042 0.03290 -0.08661 0.06199 93 8 H 1S 0.07476 0.10952 0.05149 0.04731 0.06824 94 2S -0.16872 -0.14065 -0.14126 -0.08958 -0.26286 95 9 H 1S 0.07487 0.10951 0.05145 0.04720 -0.06831 96 2S -0.16569 -0.14074 -0.14119 -0.08934 0.26301 97 10 H 1S 0.07155 -0.03247 0.00766 0.04339 -0.06644 98 2S -0.10072 -0.00027 0.03301 -0.08651 -0.06201 99 11 H 1S 0.06538 -0.05770 0.02671 0.04828 -0.08861 100 2S -0.21122 0.22644 -0.03152 -0.00481 0.13221 101 12 H 1S 0.06623 -0.06227 0.02060 0.02522 -0.01991 102 2S -0.20484 0.19552 -0.11099 -0.28498 0.22929 103 13 H 1S 0.06521 -0.05775 0.02672 0.04839 0.08854 104 2S -0.21297 0.22649 -0.03144 -0.00476 -0.13209 105 14 H 1S 0.06769 -0.06229 0.02054 0.02517 0.01990 106 2S -0.20674 0.19573 -0.11103 -0.28519 -0.22904 107 15 C 1S -0.18769 0.00963 0.16113 0.26387 -0.07701 108 2S 1.21202 -0.14418 -0.73646 -1.30451 0.68896 109 2PX -0.03634 -0.01749 0.01351 0.00283 0.00560 110 2PY 0.07130 -0.04600 -0.01042 -0.02852 -0.05591 111 2PZ -0.03734 -0.01623 0.05515 0.08788 -0.01914 112 3S 0.47914 0.09574 -0.39051 -1.35994 0.27201 113 3PX 0.03540 0.23521 0.10030 0.03364 0.48429 114 3PY -0.06622 0.10185 -0.17128 0.10460 -0.02196 115 3PZ -0.01690 0.24881 -0.09118 -0.30510 0.05979 116 4XX -0.77720 0.05114 0.56988 1.01025 -0.40545 117 4YY -0.68262 0.05338 0.51132 0.89315 -0.43589 118 4ZZ -0.75235 0.08322 0.59935 0.99499 -0.36223 119 4XY 0.02164 -0.00477 -0.02676 -0.04814 0.02535 120 4XZ -0.01905 0.03980 0.01219 0.06433 0.02339 121 4YZ -0.00354 -0.02456 0.00519 0.00513 -0.01839 122 16 O 1S -0.00423 0.02918 0.09009 -0.12523 0.08667 123 2S -0.03399 0.12692 0.02124 -0.11064 0.10919 124 2PX -0.03687 0.00208 0.03244 0.03996 -0.03089 125 2PY 0.00501 0.00236 0.04557 -0.07627 0.04500 126 2PZ -0.02600 -0.00956 0.02171 0.01999 -0.01543 127 3S 0.11435 -0.59124 -1.08403 1.73233 -1.12092 128 3PX -0.00737 0.06115 0.08078 -0.11340 0.06444 129 3PY 0.07581 -0.21603 -0.04366 0.17566 -0.14956 130 3PZ -0.00027 0.02861 0.09732 0.00886 0.06102 131 4XX 0.03866 0.07581 0.25163 -0.48759 0.29904 132 4YY -0.01704 0.00109 0.47370 -0.47331 0.28997 133 4ZZ 0.01943 0.10111 0.25475 -0.46600 0.30714 134 4XY -0.04943 -0.02683 0.14950 -0.02447 -0.00884 135 4XZ 0.07468 -0.04952 -0.01355 -0.12184 0.00969 136 4YZ -0.03605 -0.03346 0.12828 -0.00695 -0.01206 137 17 C 1S 0.05880 0.12891 -0.37513 0.21325 -0.00009 138 2S -0.20955 -0.77525 2.06360 -1.32256 0.00054 139 2PX 0.00010 -0.04788 0.09137 -0.03572 0.00002 140 2PY 0.00043 0.00000 -0.00003 0.00001 -0.01328 141 2PZ 0.00056 -0.06312 0.07426 -0.01729 0.00000 142 3S -0.53393 -0.27003 2.12083 -1.47767 0.00052 143 3PX 0.10337 -0.11509 -0.14683 0.07377 -0.00004 144 3PY 0.00172 -0.00004 0.00001 -0.00005 -0.16126 145 3PZ 0.07204 0.00273 -0.10985 -0.01799 0.00005 146 4XX 0.18396 0.50234 -1.41982 0.88556 -0.00037 147 4YY 0.19084 0.55719 -1.59567 0.95668 -0.00036 148 4ZZ 0.19523 0.52143 -1.43017 0.83482 -0.00034 149 4XY 0.00025 -0.00002 0.00000 -0.00001 -0.00470 150 4XZ -0.03938 0.02729 -0.01473 0.06239 -0.00003 151 4YZ 0.00046 -0.00001 -0.00004 0.00003 -0.01031 152 18 C 1S -0.18679 0.00960 0.16111 0.26389 0.07671 153 2S 1.20175 -0.14379 -0.73644 -1.30495 -0.68737 154 2PX -0.03469 -0.01754 0.01351 0.00286 -0.00563 155 2PY -0.07239 0.04604 0.01039 0.02844 -0.05593 156 2PZ -0.03668 -0.01625 0.05514 0.08787 0.01901 157 3S 0.50953 0.09444 -0.39027 -1.35943 -0.27075 158 3PX 0.04751 0.23447 0.10024 0.03326 -0.48447 159 3PY 0.05966 -0.10164 0.17111 -0.10462 -0.02209 160 3PZ -0.00069 0.24814 -0.09109 -0.30493 -0.05948 161 4XX -0.77215 0.05093 0.56983 1.01043 0.40428 162 4YY -0.67642 0.05317 0.51129 0.89331 0.43486 163 4ZZ -0.74768 0.08307 0.59931 0.99516 0.36104 164 4XY -0.02181 0.00474 0.02677 0.04814 0.02537 165 4XZ -0.01770 0.03975 0.01218 0.06432 -0.02345 166 4YZ 0.00328 0.02452 -0.00527 -0.00526 -0.01835 167 19 H 1S -0.00813 -0.06394 0.06688 -0.01004 0.00000 168 2S 0.12218 0.05083 -0.41670 0.35689 -0.00016 169 20 H 1S -0.00030 -0.04374 0.06501 -0.02096 0.00003 170 2S 0.06443 0.15769 -0.41779 0.25078 -0.00007 171 21 O 1S -0.00014 0.02903 0.09008 -0.12526 -0.08661 172 2S -0.02762 0.12664 0.02123 -0.11064 -0.10916 173 2PX -0.03772 0.00211 0.03244 0.03995 0.03086 174 2PY -0.00672 -0.00230 -0.04559 0.07627 0.04492 175 2PZ -0.02606 -0.00956 0.02169 0.02002 0.01543 176 3S 0.05935 -0.58906 -1.08386 1.73258 1.12000 177 3PX 0.00204 0.06077 0.08077 -0.11335 -0.06445 178 3PY -0.06709 0.21567 0.04358 -0.17570 -0.14939 179 3PZ 0.00419 0.02848 0.09731 0.00875 -0.06118 180 4XX 0.05063 0.07538 0.25158 -0.48771 -0.29873 181 4YY -0.00410 0.00058 0.47379 -0.47340 -0.28974 182 4ZZ 0.03335 0.10065 0.25462 -0.46608 -0.30689 183 4XY 0.04779 0.02691 -0.14948 0.02452 -0.00885 184 4XZ 0.07225 -0.04941 -0.01361 -0.12183 -0.00955 185 4YZ 0.03521 0.03346 -0.12816 0.00696 -0.01205 186 22 H 1S 0.08727 0.03291 -0.08401 -0.06491 -0.08268 187 2S -0.20315 0.12886 0.05809 0.20580 0.08505 188 23 H 1S 0.08813 0.03293 -0.08397 -0.06480 0.08284 189 2S -0.20809 0.12903 0.05798 0.20571 -0.08518 186 187 188 189 V V V V Eigenvalues -- 4.46799 4.51207 4.67792 4.94100 1 1 C 1S 0.02526 -0.24472 0.02882 0.09523 2 2S -0.11690 1.14825 -0.20874 -0.22926 3 2PX 0.08932 -0.09627 0.01225 0.03646 4 2PY 0.07216 0.10485 -0.01328 0.03236 5 2PZ 0.08056 -0.07626 0.01591 0.05505 6 3S -0.55493 2.57160 -0.16290 -4.58954 7 3PX -0.16704 0.56670 0.06742 -1.58224 8 3PY -0.04273 -0.55667 -0.07397 0.90683 9 3PZ -0.13022 0.46451 0.05613 -1.51404 10 4XX 0.15339 -0.88030 0.11582 0.34152 11 4YY 0.11988 -1.09666 0.20761 0.37195 12 4ZZ 0.15789 -0.90623 0.13289 0.33349 13 4XY 0.10690 -0.05973 0.05282 0.11503 14 4XZ 0.07176 -0.03459 0.04301 0.05809 15 4YZ 0.07984 -0.05911 -0.00127 0.10301 16 2 C 1S 0.02539 0.24464 -0.02884 -0.09529 17 2S -0.11742 -1.14791 0.20886 0.22942 18 2PX 0.08931 0.09625 -0.01226 -0.03649 19 2PY -0.07212 0.10481 -0.01330 0.03239 20 2PZ 0.08055 0.07627 -0.01588 -0.05513 21 3S -0.55617 -2.57138 0.16280 4.59006 22 3PX -0.16724 -0.56674 -0.06742 1.58253 23 3PY 0.04235 -0.55631 -0.07380 0.90606 24 3PZ -0.13035 -0.46458 -0.05606 1.51456 25 4XX 0.15372 0.87999 -0.11590 -0.34166 26 4YY 0.12054 1.09645 -0.20773 -0.37225 27 4ZZ 0.15830 0.90592 -0.13293 -0.33363 28 4XY -0.10694 -0.05967 0.05277 0.11503 29 4XZ 0.07168 0.03454 -0.04296 -0.05806 30 4YZ -0.07986 -0.05907 -0.00132 0.10303 31 3 C 1S -0.32024 -0.04979 0.06411 0.42966 32 2S 1.65240 0.32345 -0.66927 -0.64514 33 2PX 0.00603 0.04608 0.01315 0.02008 34 2PY -0.10043 -0.06061 0.03627 0.25077 35 2PZ -0.00276 0.06016 -0.04361 0.01736 36 3S 2.26997 0.45637 -0.41286 -6.94838 37 3PX 0.17436 -0.29933 0.13964 -0.06113 38 3PY 0.25780 0.30704 -0.01670 -2.76183 39 3PZ 0.08705 -0.17086 -0.18086 -0.09592 40 4XX -1.21349 -0.32822 0.39048 1.22808 41 4YY -1.21339 -0.22180 0.31320 1.25492 42 4ZZ -1.31740 -0.15740 0.43964 1.29071 43 4XY 0.03873 0.05449 0.05221 -0.06110 44 4XZ -0.10917 -0.05117 0.01535 0.07648 45 4YZ -0.01859 0.09156 0.01091 0.00318 46 4 C 1S 0.16083 -0.24110 -0.25655 -0.06462 47 2S -0.80484 1.12338 0.98449 0.15952 48 2PX -0.01010 0.01300 -0.01946 0.01602 49 2PY -0.02138 -0.04648 -0.02777 0.01032 50 2PZ -0.07594 0.05317 0.09864 -0.09903 51 3S -1.31265 1.89762 2.71110 3.22235 52 3PX 0.00724 -0.02388 0.27616 -0.70070 53 3PY 0.12251 0.22169 0.49194 0.33755 54 3PZ 0.26715 -0.14138 -0.39113 -0.93777 55 4XX 0.61182 -0.86232 -0.84010 -0.17440 56 4YY 0.54662 -0.98878 -1.01450 -0.22256 57 4ZZ 0.71744 -0.84187 -0.90452 -0.23678 58 4XY 0.03313 -0.03011 0.00557 -0.04175 59 4XZ 0.04907 0.01673 -0.02517 -0.02906 60 4YZ 0.10223 -0.00753 -0.07893 -0.10397 61 5 C 1S 0.16073 0.24104 0.25657 0.06457 62 2S -0.80436 -1.12313 -0.98462 -0.15938 63 2PX -0.01010 -0.01302 0.01947 -0.01600 64 2PY 0.02144 -0.04646 -0.02774 0.01032 65 2PZ -0.07590 -0.05319 -0.09867 0.09909 66 3S -1.31200 -1.89708 -2.71120 -3.22206 67 3PX 0.00721 0.02401 -0.27620 0.70028 68 3PY -0.12281 0.22175 0.49182 0.33712 69 3PZ 0.26703 0.14138 0.39120 0.93786 70 4XX 0.61141 0.86209 0.84021 0.17423 71 4YY 0.54627 0.98860 1.01461 0.22244 72 4ZZ 0.71712 0.84165 0.90460 0.23655 73 4XY -0.03312 -0.03010 0.00558 -0.04168 74 4XZ 0.04901 -0.01675 0.02518 0.02906 75 4YZ -0.10229 -0.00749 -0.07895 -0.10396 76 6 C 1S -0.32037 0.04978 -0.06423 -0.42963 77 2S 1.65284 -0.32345 0.66971 0.64475 78 2PX 0.00603 -0.04607 -0.01324 -0.01987 79 2PY 0.10044 -0.06060 0.03629 0.25074 80 2PZ -0.00274 -0.06015 0.04368 -0.01740 81 3S 2.27061 -0.45638 0.41337 6.94854 82 3PX 0.17446 0.29944 -0.13966 0.06061 83 3PY -0.25771 0.30698 -0.01652 -2.76168 84 3PZ 0.08688 0.17065 0.18071 0.09526 85 4XX -1.21392 0.32829 -0.39088 -1.22770 86 4YY -1.21383 0.22172 -0.31365 -1.25483 87 4ZZ -1.31778 0.15745 -0.44006 -1.29047 88 4XY -0.03872 0.05447 0.05218 -0.06105 89 4XZ -0.10912 0.05125 -0.01534 -0.07653 90 4YZ 0.01866 0.09156 0.01099 0.00319 91 7 H 1S 0.04910 0.05147 -0.02058 -0.06456 92 2S -0.30554 0.06234 0.05050 -0.23405 93 8 H 1S 0.01689 -0.08154 0.00036 0.05165 94 2S -0.00529 0.01351 -0.09845 0.42024 95 9 H 1S 0.01692 0.08159 -0.00032 -0.05160 96 2S -0.00530 -0.01353 0.09851 -0.42023 97 10 H 1S 0.04908 -0.05148 0.02057 0.06457 98 2S -0.30572 -0.06234 -0.05074 0.23395 99 11 H 1S -0.00953 -0.01353 0.01050 0.15028 100 2S 0.13076 0.26373 0.08060 0.18191 101 12 H 1S -0.00847 0.01949 0.07001 0.09346 102 2S 0.20160 0.19416 0.38231 -0.16350 103 13 H 1S -0.00954 0.01356 -0.01048 -0.15025 104 2S 0.13075 -0.26374 -0.08056 -0.18196 105 14 H 1S -0.00849 -0.01949 -0.07002 -0.09351 106 2S 0.20168 -0.19437 -0.38234 0.16371 107 15 C 1S 0.02419 -0.13497 0.30049 -0.23010 108 2S 0.11143 0.72379 -1.06914 -0.01857 109 2PX 0.01051 0.02450 -0.01718 0.06016 110 2PY 0.00805 -0.06342 0.11928 -0.04041 111 2PZ -0.01394 -0.00666 0.13872 -0.05134 112 3S -0.50402 0.96123 -4.07440 6.14070 113 3PX 0.07883 -0.32726 -0.34579 0.42274 114 3PY 0.12355 -0.03463 -1.29823 1.48317 115 3PZ -0.12308 -0.20544 -1.13442 2.20110 116 4XX -0.02113 -0.52293 1.03473 -0.46099 117 4YY 0.02633 -0.64165 1.20072 -0.65584 118 4ZZ 0.03551 -0.52737 1.02474 -0.54504 119 4XY -0.01803 0.01248 0.01083 0.00294 120 4XZ 0.01688 -0.03464 -0.00667 0.01271 121 4YZ 0.01212 0.03554 -0.04747 0.02871 122 16 O 1S 0.01817 0.05496 -0.07011 0.16288 123 2S -0.00134 0.03876 -0.12682 0.45006 124 2PX 0.00497 -0.04055 0.02185 -0.05017 125 2PY 0.00995 0.04063 -0.02922 0.06786 126 2PZ 0.02035 -0.00159 0.02046 -0.01049 127 3S -0.21278 -0.55740 1.50800 -3.31150 128 3PX -0.05954 -0.01203 -0.23715 0.78336 129 3PY -0.04250 -0.07822 0.20288 -0.52474 130 3PZ -0.10889 -0.08216 -0.06592 0.27086 131 4XX 0.07195 0.22355 -0.24290 0.43784 132 4YY 0.10216 0.18674 -0.24364 0.51727 133 4ZZ 0.04817 0.21455 -0.26332 0.56206 134 4XY 0.02728 -0.03456 0.03805 0.04445 135 4XZ 0.02603 0.04680 -0.10480 -0.01288 136 4YZ 0.02404 -0.04311 0.02546 -0.00462 137 17 C 1S -0.11578 0.00000 -0.00002 0.00000 138 2S 0.50924 -0.00004 0.00007 -0.00001 139 2PX 0.05965 0.00001 0.00002 0.00002 140 2PY 0.00001 -0.02106 0.03222 -0.09738 141 2PZ -0.00511 0.00001 0.00002 -0.00001 142 3S 0.91217 -0.00011 0.00013 -0.00018 143 3PX -0.26973 0.00000 -0.00004 0.00002 144 3PY 0.00003 -0.15343 0.06082 -0.06348 145 3PZ 0.11894 -0.00005 -0.00007 0.00010 146 4XX -0.42939 0.00002 -0.00007 0.00000 147 4YY -0.43511 0.00001 -0.00010 0.00000 148 4ZZ -0.41265 0.00000 -0.00007 -0.00003 149 4XY 0.00000 0.01752 0.01881 0.01152 150 4XZ 0.00654 0.00001 0.00002 0.00000 151 4YZ 0.00001 -0.01209 0.00999 -0.02648 152 18 C 1S 0.02429 0.13512 -0.30047 0.23024 153 2S 0.11086 -0.72431 1.06901 0.01833 154 2PX 0.01065 -0.02452 0.01722 -0.06011 155 2PY -0.00809 -0.06340 0.11928 -0.04056 156 2PZ -0.01394 0.00665 -0.13864 0.05136 157 3S -0.50403 -0.96220 4.07454 -6.14205 158 3PX 0.07948 0.32730 0.34566 -0.42254 159 3PY -0.12360 -0.03484 -1.29846 1.48448 160 3PZ -0.12267 0.20536 1.13370 -2.20109 161 4XX -0.02074 0.52343 -1.03460 0.46130 162 4YY 0.02675 0.64209 -1.20061 0.65618 163 4ZZ 0.03586 0.52790 -1.02470 0.54554 164 4XY 0.01803 0.01247 0.01079 0.00296 165 4XZ 0.01694 0.03468 0.00667 -0.01268 166 4YZ -0.01210 0.03561 -0.04755 0.02874 167 19 H 1S -0.02998 0.00001 0.00000 0.00002 168 2S -0.28807 0.00005 0.00005 -0.00007 169 20 H 1S 0.03900 0.00001 0.00000 0.00002 170 2S -0.02744 0.00000 -0.00002 0.00003 171 21 O 1S 0.01829 -0.05500 0.07011 -0.16293 172 2S -0.00107 -0.03883 0.12680 -0.45018 173 2PX 0.00492 0.04056 -0.02185 0.05018 174 2PY -0.01001 0.04064 -0.02919 0.06789 175 2PZ 0.02034 0.00162 -0.02048 0.01052 176 3S -0.21450 0.55806 -1.50795 3.31241 177 3PX -0.05916 0.01199 0.23720 -0.78349 178 3PY 0.04283 -0.07835 0.20272 -0.52488 179 3PZ -0.10868 0.08212 0.06608 -0.27108 180 4XX 0.07223 -0.22373 0.24287 -0.43802 181 4YY 0.10258 -0.18682 0.24364 -0.51734 182 4ZZ 0.04857 -0.21473 0.26333 -0.56227 183 4XY -0.02736 -0.03458 0.03800 0.04447 184 4XZ 0.02592 -0.04685 0.10479 0.01291 185 4YZ -0.02407 -0.04312 0.02544 -0.00463 186 22 H 1S 0.02248 0.04903 0.09283 0.00955 187 2S 0.07361 0.26734 0.15843 -0.33357 188 23 H 1S 0.02245 -0.04903 -0.09288 -0.00970 189 2S 0.07340 -0.26715 -0.15865 0.33355 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.06115 0.32265 3 2PX 0.00067 0.00484 0.37618 4 2PY -0.00016 -0.00179 -0.00120 0.41170 5 2PZ 0.00043 0.00531 0.02997 0.00110 0.38736 6 3S -0.16361 0.24866 -0.02212 -0.00967 -0.03214 7 3PX 0.00326 -0.01738 0.17603 -0.00819 -0.07819 8 3PY -0.00301 0.01631 -0.00844 0.13862 0.02025 9 3PZ 0.00460 -0.01538 -0.07000 0.00483 0.17791 10 4XX -0.01469 -0.00848 0.00596 0.00663 -0.00359 11 4YY -0.01702 -0.00296 -0.00396 -0.01230 -0.00062 12 4ZZ -0.01550 -0.00632 -0.00560 0.00920 -0.00127 13 4XY 0.00121 -0.00186 0.00521 0.00012 0.01186 14 4XZ -0.00467 0.00968 -0.00105 0.00950 -0.00187 15 4YZ 0.00186 -0.00315 0.01100 -0.00155 0.00881 16 2 C 1S 0.01692 -0.03305 0.00296 0.07818 -0.00241 17 2S -0.03305 0.05634 -0.00731 -0.16030 -0.00134 18 2PX 0.00294 -0.00727 0.12928 0.00829 -0.10474 19 2PY -0.07818 0.16030 -0.00839 -0.31017 0.00088 20 2PZ -0.00243 -0.00130 -0.10473 -0.00094 0.10597 21 3S -0.00348 0.03560 0.00960 -0.12791 0.04449 22 3PX 0.00088 0.00639 0.10574 0.01571 -0.05383 23 3PY -0.01365 0.04390 -0.01370 -0.09140 0.01164 24 3PZ -0.00183 0.00682 -0.05990 0.01610 0.08688 25 4XX 0.00255 -0.00569 -0.00048 0.00877 0.00024 26 4YY -0.00670 0.01176 0.00130 -0.00531 0.00025 27 4ZZ 0.00259 -0.00585 0.00087 0.00890 -0.00163 28 4XY 0.00009 0.00041 0.01287 -0.00170 -0.00012 29 4XZ 0.00063 -0.00155 0.00074 0.00314 0.00041 30 4YZ 0.00018 0.00008 -0.00023 -0.00016 0.01359 31 3 C 1S -0.00333 0.00831 0.00084 -0.01243 0.00569 32 2S 0.00838 -0.01908 -0.00080 0.03366 -0.01606 33 2PX -0.00762 0.02485 -0.00937 -0.03064 0.03079 34 2PY 0.01159 -0.02630 -0.00389 0.03315 -0.00547 35 2PZ -0.00498 0.01549 0.02239 -0.01619 -0.00819 36 3S 0.00440 -0.01914 -0.04506 0.02590 -0.03701 37 3PX -0.00373 0.01256 -0.00140 -0.01774 0.03542 38 3PY 0.00192 -0.00996 -0.00955 -0.00695 -0.00495 39 3PZ -0.00475 0.01010 0.04069 -0.02574 -0.01554 40 4XX 0.00063 -0.00135 -0.00748 0.00232 0.00589 41 4YY -0.00180 0.00430 0.00157 -0.00957 0.00049 42 4ZZ 0.00070 -0.00116 0.00444 0.00253 -0.00436 43 4XY 0.00113 -0.00212 0.00069 0.00619 -0.00134 44 4XZ 0.00051 -0.00101 0.00347 0.00105 -0.00276 45 4YZ 0.00077 -0.00144 -0.00200 0.00442 0.00100 46 4 C 1S -0.00257 0.00476 -0.00007 -0.00368 0.00691 47 2S 0.00458 -0.00827 0.00433 0.00674 -0.01713 48 2PX -0.00190 0.00428 -0.00988 -0.00741 0.01202 49 2PY 0.00372 -0.00821 -0.02702 -0.01147 -0.00324 50 2PZ -0.00739 0.01106 -0.01632 -0.02286 0.02530 51 3S 0.01322 -0.02239 -0.01056 0.02936 -0.01864 52 3PX -0.00115 0.00178 -0.00280 -0.00154 0.00390 53 3PY 0.00337 -0.00706 -0.02427 -0.00835 0.00269 54 3PZ -0.00484 0.00681 -0.01219 -0.02356 0.01111 55 4XX -0.00032 0.00038 -0.00046 0.00009 0.00093 56 4YY -0.00014 0.00031 0.00078 -0.00193 -0.00189 57 4ZZ 0.00031 -0.00054 -0.00010 0.00206 0.00072 58 4XY -0.00008 0.00038 0.00044 0.00106 0.00046 59 4XZ 0.00016 -0.00034 0.00092 0.00084 -0.00058 60 4YZ -0.00024 0.00092 0.00142 0.00008 -0.00001 61 5 C 1S -0.00300 0.00560 0.00464 0.00163 0.01211 62 2S 0.00630 -0.01496 -0.01225 -0.00611 -0.03004 63 2PX -0.00821 0.02138 0.00171 0.01051 0.03104 64 2PY 0.00156 -0.00388 -0.00263 0.00398 -0.00721 65 2PZ -0.01169 0.03072 0.04495 0.00702 0.02369 66 3S 0.00719 -0.01552 -0.00300 0.01220 -0.07677 67 3PX -0.00448 0.00887 0.00096 0.00720 0.01252 68 3PY 0.00383 -0.00836 -0.00364 0.00412 -0.02188 69 3PZ -0.00786 0.01809 0.04039 -0.00941 0.01986 70 4XX -0.00121 0.00244 -0.00006 0.00208 0.00510 71 4YY 0.00061 -0.00140 -0.00259 -0.00167 -0.00212 72 4ZZ -0.00030 0.00014 0.00511 0.00111 -0.00087 73 4XY -0.00020 0.00065 0.00119 -0.00022 -0.00022 74 4XZ -0.00130 0.00289 -0.00043 0.00295 0.00896 75 4YZ -0.00048 0.00129 0.00368 0.00170 0.00027 76 6 C 1S 0.01789 -0.03601 -0.05883 -0.03610 -0.04279 77 2S -0.03359 0.06180 0.11739 0.07620 0.08492 78 2PX 0.05543 -0.11789 -0.02472 -0.13314 -0.23258 79 2PY 0.03739 -0.07132 -0.12975 -0.04763 -0.06091 80 2PZ 0.04326 -0.08951 -0.19781 -0.08071 -0.01803 81 3S -0.00871 0.03307 0.13955 0.04838 0.08656 82 3PX 0.01081 -0.03269 0.02685 -0.05913 -0.12146 83 3PY 0.00883 -0.02403 -0.05556 -0.00099 -0.01975 84 3PZ 0.00483 -0.01279 -0.08431 -0.03395 0.02272 85 4XX -0.00185 0.00294 -0.01066 0.00491 0.00687 86 4YY 0.00157 -0.00332 -0.00172 -0.01210 -0.00131 87 4ZZ 0.00015 -0.00112 0.00203 0.00119 -0.01315 88 4XY -0.00328 0.00655 0.00342 -0.00308 0.00812 89 4XZ -0.00426 0.00793 0.00374 0.00650 0.00040 90 4YZ -0.00304 0.00598 0.00839 -0.00169 0.00159 91 7 H 1S -0.00869 0.01886 0.00143 -0.03545 0.00186 92 2S -0.01239 0.02562 0.00862 -0.07001 0.00350 93 8 H 1S 0.01233 -0.02542 0.01705 0.04221 0.01383 94 2S 0.01533 -0.02619 0.03433 0.08478 0.03897 95 9 H 1S -0.06071 0.11256 -0.14358 0.13214 -0.17754 96 2S -0.01402 0.02576 -0.13438 0.11909 -0.16937 97 10 H 1S 0.01191 -0.02362 -0.02307 -0.03644 -0.01350 98 2S 0.01299 -0.02258 -0.04380 -0.07224 -0.00915 99 11 H 1S 0.00169 -0.00354 0.02397 -0.00268 -0.02742 100 2S 0.00163 -0.00425 0.01982 0.00095 -0.02211 101 12 H 1S -0.00763 0.01920 0.00657 0.01489 0.03093 102 2S -0.01107 0.02878 0.00422 0.02115 0.07119 103 13 H 1S -0.00115 0.00107 -0.00302 0.00057 0.00693 104 2S -0.00181 0.00204 -0.01672 0.00440 0.02170 105 14 H 1S -0.00055 0.00017 -0.00015 -0.00254 0.00079 106 2S -0.00082 -0.00032 0.00251 -0.00695 -0.00617 107 15 C 1S -0.00121 0.00224 0.01344 -0.00314 -0.00938 108 2S 0.00129 -0.00316 -0.02800 0.00530 0.02130 109 2PX -0.00529 0.01226 0.08193 -0.01662 -0.06109 110 2PY 0.00060 -0.00089 0.00696 -0.00305 -0.01113 111 2PZ 0.00285 -0.00690 -0.06454 0.01091 0.04867 112 3S 0.00734 -0.01229 -0.06712 0.01405 0.04964 113 3PX -0.00222 0.00902 0.06090 -0.01038 -0.04043 114 3PY 0.00212 -0.00248 0.03107 -0.00143 -0.02720 115 3PZ 0.00397 -0.00410 -0.05272 0.01628 0.05179 116 4XX -0.00019 0.00018 0.00161 0.00005 -0.00079 117 4YY -0.00003 0.00017 -0.00101 -0.00026 0.00091 118 4ZZ -0.00034 0.00050 0.00149 0.00004 -0.00061 119 4XY -0.00008 0.00078 0.00070 0.00030 0.00060 120 4XZ -0.00023 0.00033 0.00178 -0.00061 -0.00130 121 4YZ 0.00024 -0.00067 -0.00187 0.00041 0.00059 122 16 O 1S 0.00007 0.00040 -0.00321 0.00044 0.00289 123 2S 0.00022 -0.00139 0.00582 -0.00008 -0.00443 124 2PX 0.00257 -0.00625 -0.04655 0.00751 0.03393 125 2PY -0.00134 -0.00019 0.00319 -0.00220 -0.00070 126 2PZ -0.00130 0.00361 0.03072 -0.00291 -0.02133 127 3S -0.00155 -0.00180 0.02324 -0.00515 -0.02645 128 3PX 0.00267 -0.00525 -0.04324 0.00920 0.03502 129 3PY -0.00133 0.00033 0.00293 -0.00126 -0.00078 130 3PZ -0.00124 0.00379 0.02750 -0.00259 -0.01866 131 4XX 0.00020 -0.00021 -0.00302 0.00081 0.00285 132 4YY 0.00010 -0.00004 -0.00051 0.00014 0.00092 133 4ZZ 0.00020 -0.00016 0.00121 0.00023 -0.00083 134 4XY 0.00008 -0.00015 -0.00130 0.00021 0.00124 135 4XZ 0.00000 0.00000 0.00049 -0.00007 -0.00042 136 4YZ 0.00005 -0.00012 -0.00006 0.00018 0.00001 137 17 C 1S -0.00041 0.00056 0.00205 0.00099 -0.00039 138 2S 0.00096 -0.00225 -0.00628 -0.00078 0.00210 139 2PX -0.00107 0.00265 0.00581 0.00134 -0.00229 140 2PY 0.00163 -0.00251 0.00004 -0.00252 -0.00481 141 2PZ 0.00023 0.00003 0.00656 -0.00066 -0.00835 142 3S 0.00170 -0.00309 -0.01022 -0.00742 0.00090 143 3PX 0.00050 -0.00093 0.00026 0.00262 -0.00254 144 3PY 0.00065 -0.00162 0.00012 -0.00125 -0.00159 145 3PZ -0.00063 0.00160 0.00953 -0.00083 -0.00780 146 4XX -0.00026 0.00081 0.00170 0.00020 -0.00046 147 4YY 0.00015 -0.00053 -0.00084 0.00008 0.00035 148 4ZZ 0.00006 -0.00027 -0.00088 0.00010 0.00005 149 4XY -0.00001 -0.00032 0.00117 -0.00028 -0.00141 150 4XZ -0.00001 0.00008 0.00033 -0.00027 -0.00043 151 4YZ -0.00009 0.00010 -0.00136 0.00032 0.00176 152 18 C 1S -0.00247 0.00390 0.01077 0.00027 -0.00437 153 2S 0.00406 -0.00798 -0.02541 -0.00107 0.01093 154 2PX -0.00643 0.02262 0.02887 -0.00089 -0.00095 155 2PY 0.00208 -0.00526 -0.01533 -0.00125 0.00987 156 2PZ 0.00276 -0.00599 -0.00687 0.00233 -0.01185 157 3S 0.00565 -0.01488 -0.06314 -0.00056 0.03624 158 3PX -0.00797 0.01053 0.00784 -0.00183 0.00070 159 3PY 0.00434 -0.00909 -0.02287 -0.00275 0.01584 160 3PZ 0.00218 -0.01290 -0.03187 0.00396 -0.00701 161 4XX -0.00108 0.00173 0.00805 0.00030 -0.00437 162 4YY 0.00005 -0.00074 -0.00339 -0.00025 0.00153 163 4ZZ -0.00020 -0.00025 -0.00147 -0.00029 0.00026 164 4XY -0.00014 0.00029 -0.00409 0.00084 0.00401 165 4XZ -0.00051 0.00110 -0.00235 0.00044 0.00208 166 4YZ -0.00041 0.00067 0.00565 -0.00084 -0.00502 167 19 H 1S 0.00060 -0.00123 -0.00329 -0.00015 -0.00036 168 2S 0.00074 -0.00223 -0.00886 0.00377 0.00544 169 20 H 1S -0.00114 0.00323 0.00734 0.00013 -0.00203 170 2S -0.00252 0.00657 0.01860 -0.00028 -0.00619 171 21 O 1S 0.00052 -0.00202 -0.00349 -0.00093 0.00061 172 2S -0.00189 0.00462 0.00390 0.00300 0.00149 173 2PX 0.00395 -0.01584 -0.00884 -0.00282 -0.00939 174 2PY -0.00091 -0.00375 -0.00009 0.00134 0.00070 175 2PZ -0.00008 0.00013 -0.00216 -0.00146 0.00864 176 3S -0.00039 0.01150 0.03960 0.00330 -0.01486 177 3PX 0.00274 -0.01328 -0.01518 0.00002 -0.00299 178 3PY -0.00105 -0.00295 -0.00387 0.00040 0.00129 179 3PZ -0.00115 0.00086 -0.00654 -0.00071 0.00990 180 4XX 0.00002 -0.00078 -0.00221 0.00013 0.00087 181 4YY -0.00031 0.00001 -0.00128 0.00017 0.00115 182 4ZZ -0.00038 0.00005 -0.00087 0.00064 0.00156 183 4XY -0.00007 0.00077 0.00047 0.00026 0.00047 184 4XZ 0.00014 0.00012 0.00004 0.00000 0.00025 185 4YZ 0.00002 0.00031 0.00143 -0.00017 -0.00102 186 22 H 1S 0.00195 -0.00599 -0.03033 0.00076 0.02250 187 2S 0.00053 -0.00296 -0.02555 0.00556 0.00805 188 23 H 1S 0.00030 -0.00027 0.00340 0.00131 -0.00179 189 2S 0.00056 0.00036 0.02842 0.00218 -0.01953 6 7 8 9 10 6 3S 0.25661 7 3PX -0.00069 0.11426 8 3PY -0.00375 -0.01398 0.06131 9 3PZ -0.01303 -0.07215 0.01164 0.10690 10 4XX -0.00534 0.00360 0.00030 -0.00245 0.00089 11 4YY -0.00284 -0.00132 -0.00283 0.00070 -0.00026 12 4ZZ -0.00293 -0.00168 0.00273 0.00091 0.00023 13 4XY -0.00410 -0.00105 -0.00035 0.00384 0.00017 14 4XZ 0.00849 -0.00039 0.00284 -0.00095 -0.00003 15 4YZ -0.00630 0.00273 0.00068 0.00135 -0.00009 16 2 C 1S -0.00349 0.00088 0.01365 -0.00183 0.00255 17 2S 0.03561 0.00639 -0.04391 0.00681 -0.00569 18 2PX 0.00962 0.10574 0.01366 -0.05992 -0.00048 19 2PY 0.12790 -0.01575 -0.09140 -0.01612 -0.00877 20 2PZ 0.04454 -0.05382 -0.01167 0.08687 0.00023 21 3S -0.01466 -0.00468 -0.01708 0.01534 -0.00642 22 3PX -0.00469 0.06747 0.01779 -0.04683 -0.00101 23 3PY 0.01706 -0.01781 -0.01565 0.00090 -0.00376 24 3PZ 0.01535 -0.04683 -0.00090 0.05418 0.00068 25 4XX -0.00643 -0.00101 0.00376 0.00068 0.00024 26 4YY 0.01171 0.00009 -0.00248 -0.00102 -0.00025 27 4ZZ -0.00535 0.00102 0.00257 -0.00132 0.00033 28 4XY -0.00259 0.00551 -0.00062 -0.00378 0.00022 29 4XZ -0.00362 0.00035 0.00184 0.00009 0.00000 30 4YZ -0.00411 -0.00453 0.00151 0.00598 -0.00020 31 3 C 1S -0.00554 -0.00905 -0.00497 -0.00598 0.00019 32 2S -0.01879 0.00956 0.01899 -0.00240 -0.00032 33 2PX -0.04547 -0.04823 0.01786 -0.00088 -0.00279 34 2PY -0.09051 -0.00123 0.04908 0.00089 -0.00093 35 2PZ -0.01683 0.00249 -0.00503 -0.03635 0.00159 36 3S -0.00758 -0.00839 0.01416 0.00349 -0.00021 37 3PX -0.03269 -0.02690 0.01665 0.00985 -0.00286 38 3PY -0.02593 -0.00431 0.00658 0.00405 0.00012 39 3PZ 0.00839 0.02531 -0.01538 -0.02806 0.00128 40 4XX -0.00122 -0.00516 0.00041 0.00467 0.00010 41 4YY 0.00659 0.00046 -0.00486 -0.00048 -0.00016 42 4ZZ -0.00368 0.00272 0.00245 -0.00323 0.00000 43 4XY -0.00410 -0.00058 0.00242 -0.00134 0.00022 44 4XZ -0.00096 0.00322 0.00017 -0.00196 -0.00001 45 4YZ -0.00242 -0.00179 0.00131 0.00002 0.00009 46 4 C 1S 0.01064 -0.00080 -0.00348 0.00461 0.00005 47 2S -0.02111 0.00312 0.00635 -0.01235 -0.00012 48 2PX 0.01034 -0.00922 -0.01593 0.00414 0.00037 49 2PY -0.01836 -0.01840 -0.00769 0.00355 -0.00090 50 2PZ 0.07925 0.00125 -0.02536 0.04075 -0.00046 51 3S -0.05519 -0.00752 0.02596 -0.01091 -0.00131 52 3PX 0.00628 -0.00306 -0.00816 0.00188 0.00050 53 3PY -0.01617 -0.01526 -0.00138 0.00530 -0.00099 54 3PZ 0.03889 -0.00166 -0.01604 0.02189 -0.00037 55 4XX 0.00339 0.00055 -0.00108 0.00126 0.00006 56 4YY 0.00114 0.00065 -0.00177 -0.00157 0.00003 57 4ZZ -0.00281 -0.00070 0.00240 0.00055 -0.00003 58 4XY 0.00081 0.00029 0.00118 0.00067 0.00002 59 4XZ -0.00035 0.00122 -0.00038 -0.00105 0.00008 60 4YZ -0.00125 -0.00014 0.00087 -0.00143 -0.00004 61 5 C 1S 0.00530 0.00017 0.00382 0.00917 -0.00043 62 2S -0.00812 0.00287 -0.00835 -0.01797 0.00033 63 2PX 0.02617 -0.00633 0.02653 0.02730 -0.00013 64 2PY 0.00987 0.00896 0.00608 -0.00247 0.00023 65 2PZ -0.00231 0.00252 0.03111 -0.00542 -0.00106 66 3S 0.01489 0.02180 -0.01663 -0.04070 0.00231 67 3PX 0.00589 -0.00424 0.01380 0.01034 0.00008 68 3PY -0.01043 0.00546 0.00612 -0.01121 0.00015 69 3PZ -0.00918 0.00447 0.00847 -0.00609 -0.00003 70 4XX 0.00178 -0.00129 0.00286 0.00258 -0.00017 71 4YY -0.00262 -0.00108 -0.00003 -0.00047 -0.00016 72 4ZZ 0.00043 0.00256 -0.00170 -0.00163 0.00036 73 4XY 0.00112 0.00076 0.00091 0.00027 0.00003 74 4XZ 0.00249 -0.00172 0.00211 0.00482 -0.00028 75 4YZ -0.00106 0.00098 0.00183 -0.00150 0.00006 76 6 C 1S 0.01598 -0.00363 -0.00584 0.00602 -0.00148 77 2S 0.01392 0.02779 0.00942 0.00697 0.00241 78 2PX -0.05881 0.04687 -0.08913 -0.09715 0.00835 79 2PY -0.10043 -0.05570 0.00796 -0.00443 -0.00444 80 2PZ -0.03819 -0.06965 -0.03350 0.03894 -0.00521 81 3S -0.03630 0.02660 -0.00316 -0.00410 0.00431 82 3PX 0.00298 0.04585 -0.04755 -0.05842 0.00529 83 3PY -0.01573 -0.01744 0.00518 0.00579 -0.00215 84 3PZ 0.00460 -0.03440 -0.00168 0.03247 -0.00486 85 4XX 0.00413 -0.00713 0.00295 0.00631 -0.00012 86 4YY -0.00596 -0.00101 -0.00321 -0.00070 -0.00029 87 4ZZ 0.00238 0.00480 -0.00096 -0.00673 0.00026 88 4XY 0.00373 -0.00048 0.00001 0.00249 -0.00035 89 4XZ 0.00648 0.00183 0.00309 -0.00092 -0.00016 90 4YZ 0.00420 0.00311 0.00026 -0.00117 0.00002 91 7 H 1S 0.05548 0.00101 -0.03132 0.00051 -0.00040 92 2S 0.06321 0.00476 -0.04719 -0.00120 -0.00029 93 8 H 1S -0.06008 -0.00552 0.01938 -0.00272 0.00075 94 2S -0.06803 -0.00750 0.03690 0.00211 0.00171 95 9 H 1S 0.11844 -0.03331 0.04143 -0.05509 -0.00081 96 2S 0.05629 -0.02187 0.02828 -0.04605 0.00145 97 10 H 1S -0.06220 -0.01726 -0.00541 -0.00751 -0.00162 98 2S -0.05663 -0.02678 -0.00843 -0.00034 -0.00336 99 11 H 1S -0.01510 0.01273 -0.00279 -0.02965 0.00091 100 2S -0.01587 0.00777 -0.00269 -0.02332 0.00176 101 12 H 1S 0.01804 -0.00336 0.02722 0.01763 -0.00084 102 2S 0.02602 -0.01116 0.03698 0.04022 -0.00258 103 13 H 1S 0.02281 0.00288 0.00354 0.01715 -0.00044 104 2S 0.02057 -0.00988 0.00586 0.02719 -0.00034 105 14 H 1S 0.01826 0.00492 -0.01326 0.00155 0.00054 106 2S 0.02671 0.01264 -0.02035 -0.00400 0.00084 107 15 C 1S 0.00421 0.01005 -0.00361 -0.00704 -0.00026 108 2S 0.00145 -0.01760 0.00504 0.01762 0.00026 109 2PX 0.04820 0.08050 -0.02188 -0.04688 -0.00165 110 2PY 0.00383 0.00937 0.00215 -0.01207 -0.00117 111 2PZ -0.02726 -0.05958 0.00930 0.04311 0.00052 112 3S -0.02777 -0.05176 0.01989 0.03785 0.00051 113 3PX 0.02078 0.05034 -0.01285 -0.03655 -0.00035 114 3PY 0.00005 0.02724 0.00280 -0.02158 -0.00048 115 3PZ -0.03127 -0.05471 0.01453 0.03657 0.00039 116 4XX -0.00085 0.00075 0.00037 0.00029 -0.00007 117 4YY -0.00061 -0.00139 -0.00020 -0.00004 0.00004 118 4ZZ 0.00140 0.00156 -0.00022 -0.00090 -0.00004 119 4XY -0.00014 0.00058 0.00129 -0.00035 -0.00032 120 4XZ 0.00303 0.00236 -0.00151 -0.00052 0.00006 121 4YZ -0.00105 -0.00174 -0.00033 0.00089 0.00033 122 16 O 1S -0.00680 -0.00439 0.00254 0.00089 -0.00001 123 2S 0.01604 0.00922 -0.00652 0.00040 0.00014 124 2PX -0.03362 -0.04759 0.01539 0.02843 0.00055 125 2PY 0.02511 0.01524 -0.00647 0.01237 0.00006 126 2PZ 0.01779 0.02884 -0.00151 -0.02856 -0.00080 127 3S 0.02762 0.02816 -0.00832 -0.01346 -0.00044 128 3PX -0.02828 -0.04361 0.01313 0.02807 0.00051 129 3PY 0.02022 0.01181 -0.00429 0.00867 -0.00005 130 3PZ 0.01701 0.02614 -0.00304 -0.02361 -0.00058 131 4XX -0.00092 -0.00276 0.00079 0.00208 0.00003 132 4YY 0.00042 -0.00014 -0.00029 0.00111 0.00003 133 4ZZ -0.00047 0.00078 -0.00022 -0.00084 0.00008 134 4XY -0.00143 -0.00173 0.00056 0.00089 0.00004 135 4XZ 0.00074 0.00072 -0.00021 -0.00009 0.00001 136 4YZ -0.00016 -0.00016 0.00000 -0.00038 0.00004 137 17 C 1S 0.00371 0.00285 0.00063 -0.00010 -0.00015 138 2S -0.00762 -0.00628 -0.00236 0.00235 0.00038 139 2PX 0.01489 0.00772 0.00547 -0.00129 -0.00047 140 2PY -0.01445 -0.00478 -0.00390 -0.00646 0.00041 141 2PZ -0.00497 0.00514 -0.00099 -0.00884 -0.00023 142 3S -0.00883 -0.00885 -0.00509 0.00283 0.00050 143 3PX 0.00098 0.00088 0.00209 -0.00158 0.00004 144 3PY 0.00168 0.00120 -0.00242 0.00051 0.00017 145 3PZ 0.00602 0.01062 0.00094 -0.00697 -0.00069 146 4XX 0.00254 0.00194 0.00058 -0.00028 -0.00015 147 4YY 0.00038 -0.00040 0.00019 0.00048 0.00005 148 4ZZ -0.00298 -0.00152 -0.00060 -0.00027 0.00009 149 4XY 0.00191 0.00186 -0.00113 -0.00075 0.00007 150 4XZ -0.00113 -0.00010 -0.00045 -0.00045 0.00001 151 4YZ 0.00211 -0.00027 0.00093 0.00247 -0.00010 152 18 C 1S 0.01010 0.01205 0.00300 -0.00439 -0.00075 153 2S -0.02311 -0.02811 -0.00304 0.00770 0.00111 154 2PX -0.00194 0.02419 0.01867 -0.02034 -0.00709 155 2PY -0.01380 -0.01780 -0.00549 0.01509 0.00107 156 2PZ -0.01927 -0.01825 -0.00932 -0.00314 0.00564 157 3S -0.00907 -0.05224 -0.01645 0.03296 0.00255 158 3PX 0.00676 0.01417 0.01017 -0.00568 -0.00454 159 3PY -0.01457 -0.01938 -0.00092 0.01519 0.00097 160 3PZ -0.00458 -0.02118 -0.01170 0.00890 0.00404 161 4XX -0.00151 0.00382 -0.00110 -0.00487 0.00029 162 4YY 0.00115 -0.00123 0.00034 0.00194 -0.00010 163 4ZZ 0.00142 0.00005 0.00046 0.00116 -0.00015 164 4XY -0.00160 -0.00390 0.00159 0.00268 -0.00006 165 4XZ -0.00121 -0.00223 0.00157 0.00114 -0.00029 166 4YZ 0.00210 0.00509 -0.00030 -0.00390 0.00000 167 19 H 1S -0.01306 -0.00594 -0.00280 -0.00210 0.00037 168 2S -0.02039 -0.01435 -0.00250 0.00189 0.00102 169 20 H 1S 0.01393 0.00890 0.00351 -0.00089 -0.00060 170 2S 0.02354 0.01997 0.00501 -0.00509 -0.00128 171 21 O 1S 0.00047 -0.00122 -0.00509 0.00200 0.00022 172 2S -0.00837 -0.00286 0.01131 -0.00354 -0.00047 173 2PX -0.01498 -0.00658 -0.02169 -0.00864 0.00330 174 2PY 0.05040 0.02109 0.00455 0.01446 -0.00011 175 2PZ 0.05321 0.01870 0.01417 0.02402 -0.00194 176 3S 0.00574 0.02430 0.01791 -0.02018 -0.00092 177 3PX -0.01429 -0.01214 -0.01652 -0.00236 0.00284 178 3PY 0.03373 0.01197 0.00198 0.01123 -0.00005 179 3PZ 0.03713 0.01074 0.01246 0.01925 -0.00217 180 4XX 0.00005 -0.00167 -0.00037 0.00149 0.00019 181 4YY -0.00286 -0.00202 -0.00047 0.00018 0.00001 182 4ZZ -0.00033 -0.00071 0.00026 0.00089 -0.00011 183 4XY 0.00000 0.00000 0.00088 0.00005 -0.00012 184 4XZ -0.00114 -0.00050 0.00015 -0.00025 -0.00005 185 4YZ -0.00179 0.00033 -0.00047 -0.00178 0.00000 186 22 H 1S -0.00675 -0.02242 0.00117 0.02149 -0.00106 187 2S 0.00145 -0.01163 0.00589 0.01458 -0.00190 188 23 H 1S 0.00440 0.00436 -0.00207 -0.00217 0.00109 189 2S 0.00372 0.02074 -0.00448 -0.01783 0.00137 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00013 0.00083 13 4XY -0.00001 -0.00026 0.00099 14 4XZ -0.00046 0.00020 -0.00021 0.00070 15 4YZ 0.00013 -0.00001 0.00045 -0.00026 0.00115 16 2 C 1S -0.00670 0.00259 -0.00009 0.00063 -0.00018 17 2S 0.01176 -0.00585 -0.00040 -0.00155 -0.00007 18 2PX 0.00131 0.00087 -0.01287 0.00074 0.00023 19 2PY 0.00531 -0.00890 -0.00169 -0.00314 -0.00015 20 2PZ 0.00026 -0.00164 0.00012 0.00041 -0.01359 21 3S 0.01171 -0.00535 0.00260 -0.00361 0.00412 22 3PX 0.00009 0.00102 -0.00551 0.00035 0.00452 23 3PY 0.00248 -0.00257 -0.00062 -0.00183 0.00151 24 3PZ -0.00101 -0.00132 0.00377 0.00009 -0.00598 25 4XX -0.00025 0.00033 -0.00022 0.00000 0.00020 26 4YY -0.00017 -0.00028 0.00010 0.00024 -0.00008 27 4ZZ -0.00028 0.00032 0.00024 0.00004 0.00000 28 4XY -0.00010 -0.00024 0.00045 -0.00008 0.00057 29 4XZ 0.00024 0.00004 0.00008 0.00004 0.00010 30 4YZ 0.00008 0.00000 0.00057 -0.00010 0.00072 31 3 C 1S -0.00099 -0.00020 0.00170 -0.00011 0.00115 32 2S 0.00213 0.00061 -0.00347 0.00017 -0.00232 33 2PX -0.00152 0.00071 -0.00043 -0.00170 0.01012 34 2PY 0.00420 0.00059 -0.00554 -0.00007 -0.00206 35 2PZ -0.00322 -0.00128 0.00751 -0.00064 -0.00060 36 3S 0.00143 0.00107 -0.00611 0.00054 -0.00394 37 3PX 0.00085 0.00047 -0.00122 -0.00128 0.00657 38 3PY 0.00096 0.00006 -0.00302 0.00019 -0.00120 39 3PZ -0.00088 -0.00188 0.00405 -0.00057 -0.00139 40 4XX 0.00005 -0.00004 0.00036 -0.00002 -0.00032 41 4YY -0.00006 -0.00025 0.00013 -0.00009 0.00010 42 4ZZ 0.00001 0.00015 -0.00015 -0.00001 0.00047 43 4XY -0.00029 0.00018 0.00008 0.00005 0.00023 44 4XZ 0.00021 0.00002 -0.00009 0.00004 0.00000 45 4YZ -0.00022 0.00017 0.00031 0.00004 0.00002 46 4 C 1S -0.00022 -0.00037 -0.00004 0.00011 -0.00025 47 2S 0.00042 0.00057 0.00034 -0.00023 0.00077 48 2PX 0.00061 -0.00080 0.00021 -0.00007 -0.00113 49 2PY 0.00187 -0.00044 0.00037 -0.00072 -0.00087 50 2PZ 0.00048 -0.00075 -0.00148 0.00007 -0.00026 51 3S 0.00204 0.00174 -0.00005 -0.00077 0.00318 52 3PX -0.00006 -0.00034 0.00004 0.00016 -0.00059 53 3PY 0.00212 -0.00059 0.00040 -0.00102 -0.00073 54 3PZ 0.00055 -0.00067 -0.00152 -0.00002 -0.00044 55 4XX 0.00001 -0.00005 0.00002 0.00003 -0.00019 56 4YY -0.00009 0.00000 0.00010 0.00001 0.00001 57 4ZZ 0.00003 0.00004 -0.00020 -0.00001 0.00010 58 4XY -0.00001 -0.00009 0.00008 -0.00002 0.00000 59 4XZ 0.00005 -0.00005 0.00009 0.00004 -0.00036 60 4YZ 0.00008 -0.00019 0.00027 -0.00019 0.00005 61 5 C 1S 0.00075 -0.00151 0.00087 -0.00071 0.00020 62 2S -0.00153 0.00288 -0.00183 0.00155 -0.00059 63 2PX 0.00128 -0.00379 0.00115 -0.00124 -0.00008 64 2PY -0.00122 0.00200 -0.00248 0.00119 0.00027 65 2PZ 0.00370 -0.00716 0.00424 -0.00609 0.00039 66 3S -0.00398 0.00338 -0.00243 0.00263 -0.00290 67 3PX 0.00061 -0.00175 0.00045 -0.00052 -0.00004 68 3PY 0.00005 0.00091 -0.00187 0.00024 -0.00020 69 3PZ 0.00168 -0.00436 0.00299 -0.00300 0.00074 70 4XX 0.00007 -0.00014 0.00008 -0.00013 0.00011 71 4YY 0.00035 -0.00005 0.00001 -0.00018 0.00009 72 4ZZ -0.00034 0.00003 0.00009 0.00023 -0.00004 73 4XY -0.00001 -0.00014 0.00001 -0.00004 -0.00002 74 4XZ -0.00009 0.00019 0.00002 0.00025 0.00032 75 4YZ -0.00012 -0.00018 0.00008 -0.00012 -0.00006 76 6 C 1S 0.00126 -0.00028 -0.00377 -0.00330 -0.00339 77 2S -0.00339 0.00037 0.00669 0.00645 0.00642 78 2PX 0.00196 -0.00252 -0.00288 -0.00353 -0.00896 79 2PY 0.01301 -0.00171 0.00164 -0.00715 0.00155 80 2PZ 0.00262 0.01004 -0.00838 0.00088 -0.00098 81 3S -0.00310 -0.00185 0.00933 0.00398 0.00719 82 3PX -0.00043 -0.00257 -0.00072 -0.00067 -0.00549 83 3PY 0.00425 0.00097 -0.00011 -0.00157 0.00055 84 3PZ 0.00205 0.00456 -0.00457 0.00057 0.00154 85 4XX -0.00020 0.00006 -0.00001 0.00006 -0.00041 86 4YY 0.00092 -0.00040 0.00024 -0.00056 0.00026 87 4ZZ -0.00037 0.00024 -0.00058 0.00016 -0.00036 88 4XY 0.00017 -0.00025 0.00030 0.00001 0.00030 89 4XZ -0.00025 0.00009 -0.00014 0.00046 0.00012 90 4YZ -0.00004 -0.00045 0.00013 -0.00005 0.00013 91 7 H 1S -0.00129 -0.00074 0.00159 -0.00027 0.00095 92 2S -0.00121 -0.00173 0.00224 -0.00049 0.00046 93 8 H 1S 0.00190 0.00084 0.00559 -0.00008 0.00683 94 2S -0.00138 0.00183 0.00598 0.00041 0.00742 95 9 H 1S -0.00371 0.00384 -0.00859 0.00846 -0.01054 96 2S -0.00331 0.00511 -0.00840 0.00615 -0.01027 97 10 H 1S 0.00782 -0.00249 0.00409 -0.00314 0.00323 98 2S 0.00863 -0.00300 0.00226 -0.00472 0.00245 99 11 H 1S -0.00021 -0.00072 0.00055 -0.00140 -0.00080 100 2S -0.00024 -0.00163 0.00130 -0.00157 -0.00161 101 12 H 1S 0.00034 -0.00159 0.00033 -0.00071 0.00078 102 2S 0.00082 -0.00110 0.00077 -0.00077 0.00269 103 13 H 1S -0.00031 0.00065 -0.00137 0.00029 0.00142 104 2S -0.00067 0.00068 -0.00145 0.00047 0.00125 105 14 H 1S 0.00014 -0.00007 -0.00021 0.00034 -0.00121 106 2S 0.00001 -0.00013 -0.00003 0.00057 -0.00300 107 15 C 1S -0.00007 -0.00015 -0.00016 0.00019 0.00013 108 2S 0.00010 0.00022 0.00047 -0.00028 -0.00029 109 2PX 0.00083 0.00070 -0.00005 0.00097 0.00034 110 2PY 0.00088 0.00024 -0.00087 -0.00046 0.00120 111 2PZ -0.00015 -0.00057 -0.00071 -0.00033 0.00031 112 3S 0.00093 -0.00096 0.00221 -0.00136 -0.00108 113 3PX 0.00020 -0.00005 0.00072 0.00043 0.00008 114 3PY 0.00101 -0.00015 -0.00041 -0.00034 0.00099 115 3PZ -0.00032 -0.00046 0.00079 -0.00056 0.00042 116 4XX 0.00006 -0.00002 -0.00029 0.00003 0.00020 117 4YY -0.00003 -0.00001 0.00013 -0.00004 -0.00006 118 4ZZ -0.00002 0.00007 0.00008 0.00005 -0.00001 119 4XY 0.00014 0.00017 -0.00015 0.00000 0.00031 120 4XZ -0.00002 -0.00004 0.00013 0.00003 -0.00013 121 4YZ -0.00013 -0.00016 0.00022 0.00001 -0.00034 122 16 O 1S -0.00004 -0.00001 0.00015 -0.00005 -0.00001 123 2S 0.00002 -0.00013 -0.00016 0.00009 -0.00012 124 2PX -0.00054 -0.00076 -0.00013 -0.00057 0.00042 125 2PY -0.00028 -0.00033 0.00009 0.00037 -0.00015 126 2PZ 0.00036 0.00076 0.00041 -0.00006 0.00012 127 3S 0.00028 0.00054 -0.00179 0.00028 0.00064 128 3PX -0.00044 -0.00061 0.00022 -0.00049 0.00019 129 3PY -0.00023 -0.00007 -0.00013 0.00034 -0.00002 130 3PZ 0.00026 0.00055 0.00061 0.00004 -0.00006 131 4XX -0.00002 -0.00001 0.00006 -0.00002 -0.00003 132 4YY -0.00002 -0.00005 0.00008 0.00000 -0.00005 133 4ZZ -0.00003 -0.00004 0.00008 0.00001 -0.00009 134 4XY -0.00004 -0.00003 0.00002 -0.00002 0.00002 135 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 136 4YZ -0.00003 0.00000 0.00006 -0.00001 -0.00006 137 17 C 1S -0.00002 -0.00006 -0.00009 0.00010 0.00010 138 2S -0.00018 0.00000 0.00022 -0.00013 -0.00032 139 2PX 0.00037 0.00026 -0.00020 0.00030 0.00046 140 2PY 0.00002 0.00020 0.00000 -0.00033 -0.00039 141 2PZ 0.00007 0.00005 -0.00030 0.00018 0.00025 142 3S -0.00020 -0.00018 0.00025 -0.00025 -0.00045 143 3PX -0.00005 0.00008 -0.00009 0.00015 0.00010 144 3PY -0.00008 -0.00003 -0.00002 -0.00011 -0.00014 145 3PZ 0.00032 0.00070 -0.00040 0.00019 0.00055 146 4XX 0.00011 0.00015 -0.00005 0.00004 0.00009 147 4YY -0.00004 -0.00002 0.00002 -0.00004 -0.00001 148 4ZZ -0.00006 -0.00011 0.00002 0.00001 -0.00008 149 4XY -0.00005 -0.00009 0.00006 0.00003 -0.00010 150 4XZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 151 4YZ 0.00004 0.00005 -0.00007 0.00001 0.00014 152 18 C 1S 0.00017 -0.00029 -0.00024 0.00045 0.00083 153 2S -0.00047 0.00015 0.00056 -0.00114 -0.00128 154 2PX 0.00345 0.00343 -0.00303 0.00059 0.00508 155 2PY -0.00086 0.00003 0.00034 -0.00017 -0.00133 156 2PZ -0.00175 -0.00310 0.00277 0.00061 -0.00437 157 3S -0.00246 0.00025 0.00121 -0.00040 -0.00315 158 3PX 0.00217 0.00243 -0.00255 0.00059 0.00334 159 3PY 0.00022 -0.00100 0.00149 -0.00078 -0.00135 160 3PZ -0.00157 -0.00162 0.00155 0.00044 -0.00421 161 4XX -0.00015 -0.00028 0.00010 0.00012 -0.00009 162 4YY 0.00011 0.00002 0.00000 -0.00007 0.00002 163 4ZZ 0.00007 0.00021 -0.00012 0.00003 0.00005 164 4XY -0.00003 0.00003 -0.00007 0.00003 0.00003 165 4XZ 0.00016 0.00017 -0.00011 -0.00004 0.00013 166 4YZ 0.00008 -0.00003 0.00002 0.00008 0.00003 167 19 H 1S -0.00022 -0.00044 0.00008 0.00002 -0.00032 168 2S -0.00054 -0.00122 0.00036 -0.00002 -0.00077 169 20 H 1S 0.00045 0.00057 -0.00019 0.00017 0.00046 170 2S 0.00082 0.00101 -0.00050 0.00026 0.00099 171 21 O 1S -0.00008 -0.00013 0.00004 -0.00008 -0.00026 172 2S 0.00020 0.00050 -0.00010 0.00009 0.00043 173 2PX -0.00213 -0.00293 0.00182 -0.00038 -0.00284 174 2PY -0.00038 -0.00045 0.00005 0.00050 0.00038 175 2PZ 0.00122 0.00256 -0.00135 -0.00024 0.00247 176 3S 0.00033 0.00020 -0.00029 0.00009 0.00175 177 3PX -0.00171 -0.00220 0.00161 -0.00014 -0.00270 178 3PY -0.00032 -0.00024 -0.00005 0.00039 0.00017 179 3PZ 0.00125 0.00235 -0.00130 -0.00010 0.00217 180 4XX -0.00007 -0.00004 0.00010 0.00000 -0.00019 181 4YY 0.00003 0.00003 0.00003 -0.00002 -0.00004 182 4ZZ 0.00000 0.00006 -0.00006 0.00002 0.00009 183 4XY 0.00008 0.00010 -0.00006 0.00001 0.00010 184 4XZ 0.00001 0.00004 -0.00002 -0.00003 0.00003 185 4YZ 0.00001 -0.00008 0.00002 0.00000 -0.00002 186 22 H 1S -0.00003 0.00133 -0.00069 -0.00089 0.00039 187 2S 0.00040 0.00199 -0.00194 -0.00025 0.00107 188 23 H 1S -0.00057 -0.00013 0.00142 0.00012 -0.00138 189 2S -0.00071 -0.00027 0.00157 0.00021 -0.00097 16 17 18 19 20 16 2 C 1S 2.05281 17 2S -0.06115 0.32266 18 2PX 0.00067 0.00484 0.37617 19 2PY 0.00016 0.00179 0.00119 0.41171 20 2PZ 0.00043 0.00531 0.02999 -0.00110 0.38735 21 3S -0.16361 0.24865 -0.02213 0.00969 -0.03213 22 3PX 0.00326 -0.01739 0.17601 0.00819 -0.07817 23 3PY 0.00301 -0.01630 0.00845 0.13862 -0.02024 24 3PZ 0.00460 -0.01540 -0.06999 -0.00481 0.17788 25 4XX -0.01469 -0.00848 0.00596 -0.00663 -0.00360 26 4YY -0.01701 -0.00296 -0.00395 0.01230 -0.00061 27 4ZZ -0.01550 -0.00632 -0.00561 -0.00920 -0.00128 28 4XY -0.00121 0.00186 -0.00522 0.00013 -0.01185 29 4XZ -0.00467 0.00969 -0.00106 -0.00950 -0.00187 30 4YZ -0.00186 0.00315 -0.01100 -0.00154 -0.00881 31 3 C 1S 0.01789 -0.03601 -0.05881 0.03613 -0.04280 32 2S -0.03359 0.06180 0.11736 -0.07626 0.08493 33 2PX 0.05542 -0.11786 -0.02459 0.13318 -0.23254 34 2PY -0.03742 0.07138 0.12981 -0.04774 0.06097 35 2PZ 0.04326 -0.08950 -0.19777 0.08076 -0.01800 36 3S -0.00871 0.03308 0.13950 -0.04845 0.08660 37 3PX 0.01080 -0.03268 0.02689 0.05914 -0.12142 38 3PY -0.00884 0.02405 0.05559 -0.00103 0.01977 39 3PZ 0.00483 -0.01278 -0.08431 0.03398 0.02276 40 4XX -0.00184 0.00294 -0.01066 -0.00490 0.00687 41 4YY 0.00157 -0.00331 -0.00171 0.01211 -0.00130 42 4ZZ 0.00015 -0.00112 0.00203 -0.00119 -0.01315 43 4XY 0.00328 -0.00656 -0.00341 -0.00307 -0.00812 44 4XZ -0.00426 0.00793 0.00373 -0.00651 0.00039 45 4YZ 0.00305 -0.00598 -0.00839 -0.00168 -0.00159 46 4 C 1S -0.00300 0.00560 0.00464 -0.00163 0.01211 47 2S 0.00630 -0.01496 -0.01225 0.00613 -0.03004 48 2PX -0.00822 0.02139 0.00171 -0.01051 0.03104 49 2PY -0.00155 0.00386 0.00262 0.00398 0.00719 50 2PZ -0.01169 0.03072 0.04495 -0.00704 0.02369 51 3S 0.00719 -0.01553 -0.00302 -0.01222 -0.07677 52 3PX -0.00449 0.00887 0.00097 -0.00720 0.01253 53 3PY -0.00383 0.00834 0.00363 0.00410 0.02187 54 3PZ -0.00786 0.01810 0.04039 0.00940 0.01989 55 4XX -0.00121 0.00245 -0.00006 -0.00208 0.00511 56 4YY 0.00061 -0.00140 -0.00259 0.00167 -0.00212 57 4ZZ -0.00030 0.00014 0.00511 -0.00111 -0.00087 58 4XY 0.00020 -0.00065 -0.00119 -0.00022 0.00022 59 4XZ -0.00130 0.00289 -0.00044 -0.00295 0.00896 60 4YZ 0.00048 -0.00129 -0.00368 0.00170 -0.00027 61 5 C 1S -0.00257 0.00476 -0.00007 0.00367 0.00691 62 2S 0.00458 -0.00827 0.00433 -0.00674 -0.01714 63 2PX -0.00190 0.00428 -0.00987 0.00740 0.01202 64 2PY -0.00372 0.00822 0.02702 -0.01149 0.00323 65 2PZ -0.00740 0.01106 -0.01631 0.02286 0.02531 66 3S 0.01322 -0.02238 -0.01056 -0.02933 -0.01865 67 3PX -0.00114 0.00178 -0.00279 0.00153 0.00388 68 3PY -0.00337 0.00706 0.02428 -0.00838 -0.00269 69 3PZ -0.00484 0.00681 -0.01216 0.02356 0.01108 70 4XX -0.00032 0.00038 -0.00046 -0.00009 0.00094 71 4YY -0.00014 0.00031 0.00079 0.00193 -0.00189 72 4ZZ 0.00031 -0.00054 -0.00010 -0.00206 0.00072 73 4XY 0.00008 -0.00038 -0.00044 0.00106 -0.00046 74 4XZ 0.00016 -0.00034 0.00092 -0.00084 -0.00058 75 4YZ 0.00024 -0.00092 -0.00142 0.00008 0.00001 76 6 C 1S -0.00333 0.00831 0.00085 0.01243 0.00569 77 2S 0.00838 -0.01908 -0.00082 -0.03365 -0.01606 78 2PX -0.00763 0.02486 -0.00935 0.03065 0.03078 79 2PY -0.01159 0.02629 0.00390 0.03313 0.00547 80 2PZ -0.00498 0.01550 0.02239 0.01619 -0.00818 81 3S 0.00441 -0.01915 -0.04504 -0.02587 -0.03705 82 3PX -0.00373 0.01257 -0.00137 0.01774 0.03540 83 3PY -0.00192 0.00996 0.00952 -0.00696 0.00497 84 3PZ -0.00474 0.01010 0.04068 0.02573 -0.01553 85 4XX 0.00063 -0.00135 -0.00749 -0.00232 0.00590 86 4YY -0.00180 0.00430 0.00157 0.00956 0.00049 87 4ZZ 0.00070 -0.00116 0.00443 -0.00253 -0.00436 88 4XY -0.00113 0.00212 -0.00068 0.00620 0.00134 89 4XZ 0.00051 -0.00101 0.00347 -0.00104 -0.00276 90 4YZ -0.00077 0.00144 0.00200 0.00443 -0.00100 91 7 H 1S 0.01191 -0.02363 -0.02306 0.03645 -0.01350 92 2S 0.01299 -0.02258 -0.04378 0.07226 -0.00915 93 8 H 1S -0.06071 0.11256 -0.14362 -0.13206 -0.17758 94 2S -0.01401 0.02575 -0.13442 -0.11902 -0.16940 95 9 H 1S 0.01233 -0.02542 0.01704 -0.04222 0.01382 96 2S 0.01533 -0.02619 0.03431 -0.08480 0.03894 97 10 H 1S -0.00869 0.01886 0.00145 0.03545 0.00186 98 2S -0.01239 0.02562 0.00867 0.07001 0.00350 99 11 H 1S -0.00115 0.00107 -0.00301 -0.00057 0.00692 100 2S -0.00181 0.00204 -0.01672 -0.00440 0.02170 101 12 H 1S -0.00055 0.00018 -0.00016 0.00254 0.00080 102 2S -0.00082 -0.00032 0.00247 0.00694 -0.00613 103 13 H 1S 0.00169 -0.00353 0.02399 0.00267 -0.02741 104 2S 0.00163 -0.00424 0.01986 -0.00096 -0.02211 105 14 H 1S -0.00763 0.01920 0.00655 -0.01490 0.03094 106 2S -0.01107 0.02878 0.00420 -0.02116 0.07118 107 15 C 1S -0.00247 0.00390 0.01076 -0.00027 -0.00437 108 2S 0.00405 -0.00797 -0.02540 0.00107 0.01094 109 2PX -0.00643 0.02262 0.02886 0.00088 -0.00096 110 2PY -0.00208 0.00526 0.01533 -0.00124 -0.00987 111 2PZ 0.00276 -0.00599 -0.00686 -0.00234 -0.01186 112 3S 0.00564 -0.01488 -0.06307 0.00059 0.03620 113 3PX -0.00796 0.01053 0.00783 0.00183 0.00069 114 3PY -0.00434 0.00910 0.02289 -0.00273 -0.01586 115 3PZ 0.00218 -0.01290 -0.03182 -0.00394 -0.00705 116 4XX -0.00108 0.00173 0.00805 -0.00030 -0.00437 117 4YY 0.00005 -0.00074 -0.00338 0.00025 0.00152 118 4ZZ -0.00020 -0.00025 -0.00147 0.00029 0.00027 119 4XY 0.00014 -0.00029 0.00409 0.00084 -0.00401 120 4XZ -0.00051 0.00110 -0.00235 -0.00044 0.00207 121 4YZ 0.00042 -0.00067 -0.00565 -0.00084 0.00501 122 16 O 1S 0.00051 -0.00202 -0.00348 0.00093 0.00061 123 2S -0.00189 0.00462 0.00390 -0.00300 0.00148 124 2PX 0.00395 -0.01583 -0.00882 0.00282 -0.00938 125 2PY 0.00091 0.00375 0.00008 0.00134 -0.00070 126 2PZ -0.00008 0.00014 -0.00217 0.00147 0.00864 127 3S -0.00038 0.01150 0.03957 -0.00331 -0.01485 128 3PX 0.00273 -0.01327 -0.01516 -0.00003 -0.00299 129 3PY 0.00105 0.00295 0.00386 0.00040 -0.00129 130 3PZ -0.00115 0.00086 -0.00654 0.00071 0.00989 131 4XX 0.00002 -0.00078 -0.00221 -0.00013 0.00087 132 4YY -0.00031 0.00001 -0.00127 -0.00017 0.00115 133 4ZZ -0.00038 0.00005 -0.00087 -0.00064 0.00156 134 4XY 0.00007 -0.00077 -0.00047 0.00026 -0.00047 135 4XZ 0.00014 0.00012 0.00004 0.00000 0.00025 136 4YZ -0.00002 -0.00031 -0.00143 -0.00017 0.00102 137 17 C 1S -0.00041 0.00056 0.00205 -0.00099 -0.00039 138 2S 0.00096 -0.00225 -0.00628 0.00078 0.00209 139 2PX -0.00107 0.00265 0.00581 -0.00134 -0.00229 140 2PY -0.00163 0.00251 -0.00005 -0.00252 0.00481 141 2PZ 0.00023 0.00003 0.00656 0.00066 -0.00835 142 3S 0.00170 -0.00309 -0.01022 0.00743 0.00090 143 3PX 0.00050 -0.00093 0.00026 -0.00262 -0.00254 144 3PY -0.00065 0.00162 -0.00013 -0.00125 0.00159 145 3PZ -0.00063 0.00159 0.00952 0.00083 -0.00781 146 4XX -0.00026 0.00081 0.00170 -0.00020 -0.00046 147 4YY 0.00015 -0.00053 -0.00084 -0.00008 0.00036 148 4ZZ 0.00006 -0.00027 -0.00087 -0.00010 0.00005 149 4XY 0.00001 0.00032 -0.00117 -0.00028 0.00141 150 4XZ -0.00001 0.00008 0.00033 0.00027 -0.00043 151 4YZ 0.00009 -0.00010 0.00136 0.00032 -0.00176 152 18 C 1S -0.00121 0.00225 0.01345 0.00314 -0.00938 153 2S 0.00129 -0.00316 -0.02801 -0.00530 0.02130 154 2PX -0.00529 0.01226 0.08190 0.01661 -0.06105 155 2PY -0.00060 0.00089 -0.00694 -0.00305 0.01112 156 2PZ 0.00285 -0.00691 -0.06449 -0.01089 0.04862 157 3S 0.00734 -0.01230 -0.06717 -0.01407 0.04968 158 3PX -0.00222 0.00902 0.06086 0.01037 -0.04039 159 3PY -0.00212 0.00248 -0.03104 -0.00140 0.02716 160 3PZ 0.00397 -0.00409 -0.05270 -0.01628 0.05176 161 4XX -0.00019 0.00018 0.00161 -0.00005 -0.00079 162 4YY -0.00003 0.00017 -0.00101 0.00026 0.00091 163 4ZZ -0.00034 0.00050 0.00149 -0.00004 -0.00061 164 4XY 0.00008 -0.00078 -0.00070 0.00030 -0.00060 165 4XZ -0.00023 0.00033 0.00178 0.00061 -0.00130 166 4YZ -0.00024 0.00067 0.00186 0.00041 -0.00059 167 19 H 1S 0.00060 -0.00123 -0.00329 0.00015 -0.00037 168 2S 0.00073 -0.00223 -0.00885 -0.00377 0.00544 169 20 H 1S -0.00114 0.00323 0.00734 -0.00013 -0.00203 170 2S -0.00252 0.00657 0.01858 0.00028 -0.00618 171 21 O 1S 0.00007 0.00040 -0.00321 -0.00044 0.00289 172 2S 0.00022 -0.00139 0.00582 0.00008 -0.00443 173 2PX 0.00257 -0.00625 -0.04652 -0.00750 0.03391 174 2PY 0.00134 0.00019 -0.00321 -0.00220 0.00071 175 2PZ -0.00130 0.00361 0.03069 0.00290 -0.02130 176 3S -0.00155 -0.00180 0.02325 0.00514 -0.02646 177 3PX 0.00267 -0.00525 -0.04322 -0.00919 0.03500 178 3PY 0.00133 -0.00033 -0.00295 -0.00126 0.00079 179 3PZ -0.00124 0.00379 0.02747 0.00258 -0.01863 180 4XX 0.00020 -0.00021 -0.00302 -0.00080 0.00285 181 4YY 0.00010 -0.00004 -0.00051 -0.00014 0.00092 182 4ZZ 0.00020 -0.00016 0.00120 -0.00023 -0.00083 183 4XY -0.00008 0.00015 0.00130 0.00021 -0.00124 184 4XZ 0.00000 0.00000 0.00049 0.00007 -0.00042 185 4YZ -0.00005 0.00012 0.00006 0.00018 -0.00001 186 22 H 1S 0.00030 -0.00027 0.00341 -0.00131 -0.00180 187 2S 0.00056 0.00036 0.02841 -0.00219 -0.01952 188 23 H 1S 0.00195 -0.00599 -0.03032 -0.00075 0.02249 189 2S 0.00054 -0.00297 -0.02552 -0.00554 0.00800 21 22 23 24 25 21 3S 0.25656 22 3PX -0.00073 0.11423 23 3PY 0.00375 0.01398 0.06130 24 3PZ -0.01303 -0.07213 -0.01162 0.10687 25 4XX -0.00534 0.00360 -0.00029 -0.00246 0.00089 26 4YY -0.00285 -0.00132 0.00283 0.00071 -0.00026 27 4ZZ -0.00292 -0.00168 -0.00273 0.00091 0.00023 28 4XY 0.00409 0.00105 -0.00035 -0.00384 -0.00017 29 4XZ 0.00850 -0.00039 -0.00284 -0.00096 -0.00003 30 4YZ 0.00630 -0.00273 0.00069 -0.00135 0.00009 31 3 C 1S 0.01598 -0.00363 0.00584 0.00601 -0.00147 32 2S 0.01393 0.02779 -0.00944 0.00698 0.00240 33 2PX -0.05875 0.04694 0.08915 -0.09712 0.00836 34 2PY 0.10046 0.05571 0.00792 0.00444 0.00444 35 2PZ -0.03817 -0.06964 0.03351 0.03896 -0.00520 36 3S -0.03625 0.02660 0.00315 -0.00405 0.00430 37 3PX 0.00299 0.04587 0.04756 -0.05840 0.00529 38 3PY 0.01576 0.01746 0.00517 -0.00578 0.00215 39 3PZ 0.00460 -0.03441 0.00167 0.03248 -0.00486 40 4XX 0.00413 -0.00713 -0.00295 0.00630 -0.00012 41 4YY -0.00595 -0.00101 0.00322 -0.00070 -0.00029 42 4ZZ 0.00237 0.00480 0.00096 -0.00673 0.00026 43 4XY -0.00374 0.00049 0.00002 -0.00249 0.00035 44 4XZ 0.00648 0.00182 -0.00309 -0.00092 -0.00016 45 4YZ -0.00420 -0.00311 0.00026 0.00118 -0.00002 46 4 C 1S 0.00529 0.00017 -0.00383 0.00916 -0.00043 47 2S -0.00811 0.00286 0.00836 -0.01796 0.00034 48 2PX 0.02614 -0.00635 -0.02655 0.02729 -0.00014 49 2PY -0.00987 -0.00896 0.00609 0.00247 -0.00023 50 2PZ -0.00232 0.00252 -0.03111 -0.00544 -0.00106 51 3S 0.01487 0.02178 0.01662 -0.04068 0.00231 52 3PX 0.00588 -0.00424 -0.01381 0.01034 0.00008 53 3PY 0.01042 -0.00545 0.00612 0.01120 -0.00015 54 3PZ -0.00916 0.00447 -0.00846 -0.00608 -0.00003 55 4XX 0.00178 -0.00130 -0.00286 0.00258 -0.00017 56 4YY -0.00262 -0.00108 0.00003 -0.00048 -0.00016 57 4ZZ 0.00043 0.00257 0.00170 -0.00163 0.00036 58 4XY -0.00113 -0.00076 0.00091 -0.00027 -0.00003 59 4XZ 0.00249 -0.00172 -0.00211 0.00481 -0.00028 60 4YZ 0.00106 -0.00098 0.00183 0.00150 -0.00006 61 5 C 1S 0.01064 -0.00080 0.00347 0.00461 0.00005 62 2S -0.02111 0.00312 -0.00635 -0.01235 -0.00012 63 2PX 0.01030 -0.00922 0.01592 0.00413 0.00037 64 2PY 0.01834 0.01840 -0.00771 -0.00356 0.00090 65 2PZ 0.07926 0.00126 0.02535 0.04076 -0.00046 66 3S -0.05518 -0.00751 -0.02595 -0.01093 -0.00131 67 3PX 0.00626 -0.00305 0.00816 0.00186 0.00050 68 3PY 0.01615 0.01527 -0.00140 -0.00531 0.00099 69 3PZ 0.03890 -0.00163 0.01604 0.02188 -0.00037 70 4XX 0.00339 0.00054 0.00107 0.00127 0.00006 71 4YY 0.00114 0.00065 0.00177 -0.00157 0.00003 72 4ZZ -0.00281 -0.00070 -0.00240 0.00055 -0.00003 73 4XY -0.00081 -0.00028 0.00118 -0.00067 -0.00002 74 4XZ -0.00035 0.00122 0.00038 -0.00105 0.00008 75 4YZ 0.00125 0.00014 0.00087 0.00143 0.00004 76 6 C 1S -0.00554 -0.00905 0.00497 -0.00598 0.00019 77 2S -0.01879 0.00955 -0.01899 -0.00239 -0.00032 78 2PX -0.04540 -0.04820 -0.01781 -0.00089 -0.00279 79 2PY 0.09051 0.00125 0.04908 -0.00086 0.00093 80 2PZ -0.01684 0.00247 0.00505 -0.03635 0.00158 81 3S -0.00758 -0.00836 -0.01415 0.00347 -0.00021 82 3PX -0.03265 -0.02687 -0.01662 0.00983 -0.00286 83 3PY 0.02593 0.00429 0.00657 -0.00403 -0.00012 84 3PZ 0.00836 0.02529 0.01537 -0.02805 0.00127 85 4XX -0.00122 -0.00517 -0.00041 0.00468 0.00010 86 4YY 0.00659 0.00046 0.00486 -0.00048 -0.00016 87 4ZZ -0.00368 0.00272 -0.00245 -0.00323 0.00000 88 4XY 0.00410 0.00058 0.00242 0.00134 -0.00022 89 4XZ -0.00095 0.00322 -0.00017 -0.00196 -0.00001 90 4YZ 0.00242 0.00179 0.00131 -0.00002 -0.00009 91 7 H 1S -0.06220 -0.01726 0.00542 -0.00750 -0.00163 92 2S -0.05662 -0.02677 0.00844 -0.00034 -0.00336 93 8 H 1S 0.11844 -0.03332 -0.04140 -0.05510 -0.00081 94 2S 0.05629 -0.02188 -0.02827 -0.04605 0.00146 95 9 H 1S -0.06008 -0.00552 -0.01937 -0.00273 0.00075 96 2S -0.06802 -0.00750 -0.03688 0.00209 0.00170 97 10 H 1S 0.05549 0.00103 0.03132 0.00052 -0.00040 98 2S 0.06321 0.00479 0.04720 -0.00120 -0.00029 99 11 H 1S 0.02283 0.00289 -0.00354 0.01715 -0.00044 100 2S 0.02059 -0.00987 -0.00586 0.02719 -0.00034 101 12 H 1S 0.01825 0.00492 0.01325 0.00156 0.00054 102 2S 0.02669 0.01261 0.02033 -0.00396 0.00084 103 13 H 1S -0.01508 0.01275 0.00279 -0.02965 0.00091 104 2S -0.01586 0.00780 0.00269 -0.02333 0.00176 105 14 H 1S 0.01803 -0.00338 -0.02723 0.01762 -0.00084 106 2S 0.02601 -0.01118 -0.03699 0.04021 -0.00259 107 15 C 1S 0.01008 0.01204 -0.00301 -0.00439 -0.00075 108 2S -0.02307 -0.02808 0.00305 0.00770 0.00111 109 2PX -0.00200 0.02416 -0.01869 -0.02036 -0.00708 110 2PY 0.01383 0.01781 -0.00547 -0.01508 -0.00107 111 2PZ -0.01921 -0.01821 0.00935 -0.00313 0.00564 112 3S -0.00902 -0.05216 0.01647 0.03293 0.00254 113 3PX 0.00673 0.01415 -0.01019 -0.00569 -0.00454 114 3PY 0.01456 0.01938 -0.00092 -0.01520 -0.00097 115 3PZ -0.00454 -0.02113 0.01173 0.00888 0.00405 116 4XX -0.00151 0.00382 0.00110 -0.00487 0.00029 117 4YY 0.00115 -0.00122 -0.00033 0.00194 -0.00010 118 4ZZ 0.00142 0.00005 -0.00046 0.00117 -0.00015 119 4XY 0.00160 0.00390 0.00159 -0.00267 0.00006 120 4XZ -0.00122 -0.00223 -0.00157 0.00114 -0.00029 121 4YZ -0.00210 -0.00508 -0.00030 0.00390 0.00000 122 16 O 1S 0.00048 -0.00122 0.00509 0.00200 0.00022 123 2S -0.00839 -0.00287 -0.01131 -0.00355 -0.00047 124 2PX -0.01492 -0.00654 0.02170 -0.00862 0.00330 125 2PY -0.05041 -0.02109 0.00455 -0.01446 0.00011 126 2PZ 0.05313 0.01866 -0.01418 0.02399 -0.00194 127 3S 0.00571 0.02426 -0.01791 -0.02018 -0.00092 128 3PX -0.01424 -0.01210 0.01653 -0.00234 0.00284 129 3PY -0.03373 -0.01198 0.00199 -0.01124 0.00005 130 3PZ 0.03707 0.01070 -0.01247 0.01923 -0.00217 131 4XX 0.00005 -0.00167 0.00037 0.00149 0.00019 132 4YY -0.00286 -0.00202 0.00047 0.00018 0.00001 133 4ZZ -0.00033 -0.00071 -0.00026 0.00089 -0.00011 134 4XY 0.00000 0.00000 0.00088 -0.00005 0.00012 135 4XZ -0.00114 -0.00050 -0.00015 -0.00025 -0.00005 136 4YZ 0.00178 -0.00034 -0.00047 0.00178 0.00000 137 17 C 1S 0.00370 0.00284 -0.00063 -0.00010 -0.00015 138 2S -0.00762 -0.00627 0.00237 0.00235 0.00038 139 2PX 0.01487 0.00771 -0.00546 -0.00129 -0.00047 140 2PY 0.01445 0.00477 -0.00390 0.00647 -0.00041 141 2PZ -0.00496 0.00515 0.00100 -0.00884 -0.00022 142 3S -0.00882 -0.00884 0.00509 0.00283 0.00050 143 3PX 0.00098 0.00089 -0.00209 -0.00158 0.00004 144 3PY -0.00169 -0.00121 -0.00242 -0.00050 -0.00017 145 3PZ 0.00601 0.01061 -0.00094 -0.00698 -0.00069 146 4XX 0.00253 0.00193 -0.00058 -0.00028 -0.00015 147 4YY 0.00039 -0.00040 -0.00019 0.00048 0.00005 148 4ZZ -0.00298 -0.00152 0.00060 -0.00027 0.00009 149 4XY -0.00191 -0.00185 -0.00113 0.00075 -0.00007 150 4XZ -0.00113 -0.00010 0.00045 -0.00045 0.00001 151 4YZ -0.00211 0.00027 0.00093 -0.00247 0.00010 152 18 C 1S 0.00420 0.01005 0.00361 -0.00705 -0.00026 153 2S 0.00146 -0.01760 -0.00503 0.01762 0.00026 154 2PX 0.04815 0.08045 0.02185 -0.04686 -0.00165 155 2PY -0.00385 -0.00936 0.00214 0.01204 0.00117 156 2PZ -0.02719 -0.05951 -0.00926 0.04309 0.00052 157 3S -0.02774 -0.05179 -0.01988 0.03789 0.00051 158 3PX 0.02074 0.05030 0.01283 -0.03652 -0.00035 159 3PY -0.00004 -0.02720 0.00281 0.02155 0.00048 160 3PZ -0.03121 -0.05467 -0.01450 0.03655 0.00039 161 4XX -0.00085 0.00076 -0.00037 0.00029 -0.00007 162 4YY -0.00061 -0.00139 0.00020 -0.00004 0.00004 163 4ZZ 0.00140 0.00155 0.00022 -0.00090 -0.00004 164 4XY 0.00014 -0.00058 0.00129 0.00035 0.00032 165 4XZ 0.00303 0.00236 0.00151 -0.00052 0.00006 166 4YZ 0.00105 0.00173 -0.00033 -0.00089 -0.00033 167 19 H 1S -0.01304 -0.00592 0.00280 -0.00210 0.00037 168 2S -0.02036 -0.01432 0.00251 0.00189 0.00102 169 20 H 1S 0.01391 0.00889 -0.00352 -0.00089 -0.00060 170 2S 0.02350 0.01994 -0.00503 -0.00509 -0.00128 171 21 O 1S -0.00680 -0.00439 -0.00254 0.00089 -0.00001 172 2S 0.01604 0.00922 0.00652 0.00040 0.00014 173 2PX -0.03358 -0.04756 -0.01536 0.02842 0.00055 174 2PY -0.02511 -0.01526 -0.00646 -0.01236 -0.00006 175 2PZ 0.01773 0.02877 0.00149 -0.02856 -0.00080 176 3S 0.02762 0.02816 0.00831 -0.01346 -0.00044 177 3PX -0.02825 -0.04358 -0.01311 0.02806 0.00051 178 3PY -0.02022 -0.01182 -0.00429 -0.00866 0.00005 179 3PZ 0.01696 0.02609 0.00303 -0.02360 -0.00058 180 4XX -0.00092 -0.00276 -0.00079 0.00208 0.00003 181 4YY 0.00042 -0.00014 0.00029 0.00111 0.00003 182 4ZZ -0.00047 0.00078 0.00022 -0.00084 0.00008 183 4XY 0.00143 0.00173 0.00056 -0.00089 -0.00004 184 4XZ 0.00074 0.00072 0.00021 -0.00009 0.00001 185 4YZ 0.00016 0.00016 0.00000 0.00038 -0.00004 186 22 H 1S 0.00439 0.00436 0.00206 -0.00218 0.00109 187 2S 0.00369 0.02073 0.00447 -0.01783 0.00137 188 23 H 1S -0.00676 -0.02242 -0.00117 0.02147 -0.00106 189 2S 0.00143 -0.01161 -0.00588 0.01454 -0.00189 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00013 0.00083 28 4XY 0.00001 0.00026 0.00099 29 4XZ -0.00046 0.00020 0.00021 0.00070 30 4YZ -0.00013 0.00001 0.00045 0.00026 0.00115 31 3 C 1S 0.00126 -0.00028 0.00377 -0.00330 0.00339 32 2S -0.00338 0.00037 -0.00670 0.00645 -0.00643 33 2PX 0.00195 -0.00252 0.00287 -0.00352 0.00896 34 2PY -0.01301 0.00171 0.00163 0.00715 0.00154 35 2PZ 0.00262 0.01004 0.00839 0.00088 0.00098 36 3S -0.00309 -0.00185 -0.00934 0.00398 -0.00719 37 3PX -0.00044 -0.00257 0.00071 -0.00067 0.00550 38 3PY -0.00425 -0.00097 -0.00012 0.00157 0.00055 39 3PZ 0.00205 0.00456 0.00458 0.00057 -0.00154 40 4XX -0.00020 0.00006 0.00001 0.00006 0.00041 41 4YY 0.00092 -0.00040 -0.00024 -0.00056 -0.00026 42 4ZZ -0.00037 0.00024 0.00058 0.00016 0.00036 43 4XY -0.00017 0.00025 0.00030 -0.00001 0.00030 44 4XZ -0.00025 0.00009 0.00014 0.00046 -0.00012 45 4YZ 0.00004 0.00045 0.00013 0.00005 0.00013 46 4 C 1S 0.00075 -0.00151 -0.00087 -0.00071 -0.00020 47 2S -0.00153 0.00288 0.00183 0.00155 0.00059 48 2PX 0.00128 -0.00379 -0.00115 -0.00124 0.00009 49 2PY 0.00122 -0.00200 -0.00248 -0.00119 0.00027 50 2PZ 0.00370 -0.00715 -0.00424 -0.00609 -0.00039 51 3S -0.00399 0.00338 0.00242 0.00263 0.00290 52 3PX 0.00061 -0.00175 -0.00046 -0.00052 0.00004 53 3PY -0.00005 -0.00090 -0.00187 -0.00024 -0.00020 54 3PZ 0.00168 -0.00436 -0.00299 -0.00300 -0.00074 55 4XX 0.00007 -0.00014 -0.00008 -0.00013 -0.00011 56 4YY 0.00035 -0.00005 -0.00001 -0.00018 -0.00009 57 4ZZ -0.00034 0.00003 -0.00009 0.00023 0.00004 58 4XY 0.00002 0.00014 0.00001 0.00004 -0.00002 59 4XZ -0.00009 0.00019 -0.00002 0.00025 -0.00032 60 4YZ 0.00012 0.00018 0.00008 0.00012 -0.00006 61 5 C 1S -0.00022 -0.00037 0.00004 0.00011 0.00025 62 2S 0.00042 0.00057 -0.00034 -0.00023 -0.00077 63 2PX 0.00061 -0.00080 -0.00021 -0.00007 0.00113 64 2PY -0.00187 0.00044 0.00037 0.00072 -0.00087 65 2PZ 0.00048 -0.00075 0.00148 0.00007 0.00026 66 3S 0.00204 0.00174 0.00005 -0.00077 -0.00318 67 3PX -0.00006 -0.00034 -0.00004 0.00016 0.00059 68 3PY -0.00212 0.00059 0.00040 0.00102 -0.00073 69 3PZ 0.00055 -0.00067 0.00152 -0.00002 0.00044 70 4XX 0.00001 -0.00005 -0.00002 0.00003 0.00019 71 4YY -0.00009 0.00000 -0.00010 0.00001 -0.00001 72 4ZZ 0.00003 0.00004 0.00020 -0.00001 -0.00010 73 4XY 0.00001 0.00009 0.00008 0.00002 0.00000 74 4XZ 0.00005 -0.00005 -0.00009 0.00004 0.00036 75 4YZ -0.00008 0.00019 0.00027 0.00019 0.00005 76 6 C 1S -0.00099 -0.00020 -0.00170 -0.00011 -0.00115 77 2S 0.00213 0.00061 0.00348 0.00017 0.00232 78 2PX -0.00151 0.00071 0.00043 -0.00170 -0.01013 79 2PY -0.00419 -0.00060 -0.00554 0.00007 -0.00206 80 2PZ -0.00322 -0.00128 -0.00751 -0.00064 0.00060 81 3S 0.00142 0.00107 0.00611 0.00055 0.00394 82 3PX 0.00085 0.00047 0.00122 -0.00128 -0.00658 83 3PY -0.00096 -0.00006 -0.00302 -0.00019 -0.00120 84 3PZ -0.00088 -0.00188 -0.00405 -0.00057 0.00139 85 4XX 0.00005 -0.00004 -0.00036 -0.00002 0.00032 86 4YY -0.00006 -0.00025 -0.00013 -0.00009 -0.00010 87 4ZZ 0.00001 0.00015 0.00015 -0.00001 -0.00047 88 4XY 0.00029 -0.00018 0.00008 -0.00005 0.00023 89 4XZ 0.00021 0.00002 0.00009 0.00004 0.00000 90 4YZ 0.00022 -0.00017 0.00031 -0.00004 0.00002 91 7 H 1S 0.00783 -0.00249 -0.00409 -0.00314 -0.00322 92 2S 0.00863 -0.00300 -0.00226 -0.00472 -0.00244 93 8 H 1S -0.00372 0.00384 0.00859 0.00846 0.01053 94 2S -0.00332 0.00512 0.00839 0.00615 0.01027 95 9 H 1S 0.00191 0.00084 -0.00559 -0.00009 -0.00683 96 2S -0.00138 0.00183 -0.00598 0.00040 -0.00742 97 10 H 1S -0.00129 -0.00074 -0.00159 -0.00027 -0.00095 98 2S -0.00121 -0.00173 -0.00224 -0.00049 -0.00046 99 11 H 1S -0.00031 0.00065 0.00137 0.00029 -0.00142 100 2S -0.00067 0.00068 0.00145 0.00047 -0.00125 101 12 H 1S 0.00014 -0.00007 0.00021 0.00034 0.00121 102 2S 0.00001 -0.00013 0.00003 0.00057 0.00300 103 13 H 1S -0.00021 -0.00072 -0.00056 -0.00139 0.00080 104 2S -0.00024 -0.00163 -0.00130 -0.00157 0.00161 105 14 H 1S 0.00034 -0.00159 -0.00033 -0.00071 -0.00078 106 2S 0.00083 -0.00109 -0.00077 -0.00077 -0.00269 107 15 C 1S 0.00017 -0.00029 0.00024 0.00045 -0.00083 108 2S -0.00047 0.00015 -0.00056 -0.00114 0.00127 109 2PX 0.00345 0.00342 0.00303 0.00059 -0.00509 110 2PY 0.00086 -0.00003 0.00035 0.00017 -0.00133 111 2PZ -0.00175 -0.00310 -0.00278 0.00062 0.00437 112 3S -0.00246 0.00025 -0.00121 -0.00040 0.00315 113 3PX 0.00217 0.00243 0.00255 0.00059 -0.00334 114 3PY -0.00022 0.00100 0.00149 0.00078 -0.00135 115 3PZ -0.00157 -0.00162 -0.00156 0.00044 0.00421 116 4XX -0.00015 -0.00028 -0.00010 0.00012 0.00009 117 4YY 0.00011 0.00002 0.00000 -0.00007 -0.00002 118 4ZZ 0.00007 0.00021 0.00012 0.00003 -0.00005 119 4XY 0.00003 -0.00003 -0.00007 -0.00003 0.00003 120 4XZ 0.00016 0.00017 0.00011 -0.00004 -0.00013 121 4YZ -0.00008 0.00003 0.00002 -0.00008 0.00003 122 16 O 1S -0.00008 -0.00013 -0.00004 -0.00008 0.00026 123 2S 0.00020 0.00050 0.00010 0.00009 -0.00043 124 2PX -0.00213 -0.00293 -0.00182 -0.00038 0.00284 125 2PY 0.00037 0.00045 0.00005 -0.00050 0.00038 126 2PZ 0.00122 0.00256 0.00135 -0.00024 -0.00247 127 3S 0.00033 0.00020 0.00029 0.00009 -0.00175 128 3PX -0.00171 -0.00220 -0.00161 -0.00014 0.00270 129 3PY 0.00032 0.00024 -0.00005 -0.00039 0.00017 130 3PZ 0.00126 0.00235 0.00130 -0.00010 -0.00218 131 4XX -0.00007 -0.00004 -0.00010 0.00000 0.00019 132 4YY 0.00003 0.00003 -0.00003 -0.00002 0.00004 133 4ZZ 0.00000 0.00006 0.00006 0.00002 -0.00009 134 4XY -0.00008 -0.00010 -0.00006 -0.00001 0.00010 135 4XZ 0.00001 0.00004 0.00002 -0.00003 -0.00003 136 4YZ -0.00001 0.00008 0.00002 0.00000 -0.00002 137 17 C 1S -0.00002 -0.00006 0.00009 0.00010 -0.00010 138 2S -0.00018 0.00000 -0.00022 -0.00013 0.00032 139 2PX 0.00037 0.00026 0.00020 0.00030 -0.00046 140 2PY -0.00002 -0.00020 0.00000 0.00033 -0.00039 141 2PZ 0.00007 0.00005 0.00030 0.00018 -0.00025 142 3S -0.00020 -0.00018 -0.00025 -0.00025 0.00045 143 3PX -0.00005 0.00008 0.00009 0.00015 -0.00010 144 3PY 0.00008 0.00003 -0.00002 0.00011 -0.00014 145 3PZ 0.00032 0.00070 0.00040 0.00019 -0.00055 146 4XX 0.00011 0.00015 0.00005 0.00004 -0.00009 147 4YY -0.00004 -0.00002 -0.00002 -0.00004 0.00001 148 4ZZ -0.00006 -0.00011 -0.00002 0.00001 0.00008 149 4XY 0.00005 0.00009 0.00006 -0.00003 -0.00010 150 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 151 4YZ -0.00004 -0.00005 -0.00007 -0.00001 0.00014 152 18 C 1S -0.00007 -0.00015 0.00016 0.00019 -0.00013 153 2S 0.00010 0.00022 -0.00047 -0.00028 0.00029 154 2PX 0.00083 0.00070 0.00005 0.00097 -0.00034 155 2PY -0.00088 -0.00024 -0.00087 0.00046 0.00120 156 2PZ -0.00015 -0.00057 0.00071 -0.00033 -0.00031 157 3S 0.00093 -0.00096 -0.00221 -0.00136 0.00109 158 3PX 0.00020 -0.00005 -0.00072 0.00043 -0.00008 159 3PY -0.00101 0.00015 -0.00041 0.00034 0.00099 160 3PZ -0.00032 -0.00046 -0.00079 -0.00056 -0.00042 161 4XX 0.00006 -0.00002 0.00029 0.00003 -0.00020 162 4YY -0.00003 -0.00002 -0.00013 -0.00004 0.00006 163 4ZZ -0.00002 0.00007 -0.00008 0.00005 0.00001 164 4XY -0.00014 -0.00017 -0.00015 0.00000 0.00031 165 4XZ -0.00002 -0.00004 -0.00013 0.00003 0.00013 166 4YZ 0.00013 0.00016 0.00022 -0.00001 -0.00034 167 19 H 1S -0.00022 -0.00044 -0.00008 0.00002 0.00032 168 2S -0.00054 -0.00122 -0.00036 -0.00002 0.00077 169 20 H 1S 0.00045 0.00057 0.00019 0.00017 -0.00046 170 2S 0.00082 0.00101 0.00050 0.00026 -0.00099 171 21 O 1S -0.00004 -0.00001 -0.00015 -0.00005 0.00001 172 2S 0.00002 -0.00013 0.00016 0.00009 0.00012 173 2PX -0.00054 -0.00076 0.00013 -0.00057 -0.00042 174 2PY 0.00028 0.00033 0.00009 -0.00037 -0.00014 175 2PZ 0.00036 0.00076 -0.00041 -0.00006 -0.00012 176 3S 0.00028 0.00054 0.00179 0.00028 -0.00065 177 3PX -0.00043 -0.00061 -0.00022 -0.00049 -0.00019 178 3PY 0.00023 0.00007 -0.00013 -0.00034 -0.00002 179 3PZ 0.00026 0.00055 -0.00061 0.00004 0.00006 180 4XX -0.00002 -0.00001 -0.00006 -0.00002 0.00003 181 4YY -0.00002 -0.00005 -0.00008 0.00000 0.00005 182 4ZZ -0.00003 -0.00004 -0.00008 0.00001 0.00009 183 4XY 0.00004 0.00003 0.00002 0.00002 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 185 4YZ 0.00003 0.00000 0.00006 0.00001 -0.00006 186 22 H 1S -0.00057 -0.00013 -0.00142 0.00012 0.00138 187 2S -0.00071 -0.00027 -0.00158 0.00021 0.00097 188 23 H 1S -0.00003 0.00133 0.00069 -0.00089 -0.00039 189 2S 0.00040 0.00199 0.00194 -0.00025 -0.00107 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.05965 0.32425 33 2PX 0.00414 -0.01118 0.36206 34 2PY 0.00258 0.00173 -0.02589 0.40928 35 2PZ 0.00103 0.00608 0.04103 0.00839 0.38251 36 3S -0.20720 0.29458 0.02448 -0.00120 -0.04150 37 3PX -0.00600 0.00897 0.19055 0.02032 -0.02343 38 3PY -0.01100 -0.00750 0.00669 0.13639 -0.02345 39 3PZ 0.00493 -0.00449 -0.04802 -0.00971 0.17152 40 4XX -0.01152 -0.01222 -0.00694 0.00508 -0.00255 41 4YY -0.01805 0.00132 0.00440 -0.02160 -0.00221 42 4ZZ -0.01386 -0.00723 0.00709 0.01088 0.00463 43 4XY 0.00183 -0.00408 0.00835 0.00241 0.00372 44 4XZ -0.00227 0.00531 -0.00635 0.00468 -0.00028 45 4YZ -0.00065 0.00147 0.00302 -0.00259 0.01125 46 4 C 1S 0.01270 -0.02331 -0.02057 -0.02974 -0.05309 47 2S -0.02437 0.04045 0.04262 0.05670 0.10944 48 2PX 0.01613 -0.03264 0.00569 -0.02545 -0.08329 49 2PY 0.02400 -0.05051 -0.02077 -0.03238 -0.11274 50 2PZ 0.06443 -0.13791 -0.09462 -0.12311 -0.23630 51 3S 0.00631 0.02103 0.08136 0.10644 0.09424 52 3PX 0.00244 -0.01304 0.00479 -0.01309 -0.03817 53 3PY 0.00727 -0.01367 -0.01629 0.00150 -0.04921 54 3PZ 0.01104 -0.04265 -0.03230 -0.05381 -0.12043 55 4XX 0.00189 -0.00439 -0.00724 -0.00163 -0.00423 56 4YY 0.00079 -0.00223 -0.00074 -0.00999 -0.00265 57 4ZZ -0.00456 0.00840 0.00561 0.00742 0.00143 58 4XY -0.00116 0.00206 -0.00152 -0.00092 0.00349 59 4XZ -0.00269 0.00552 -0.00796 0.00347 0.00552 60 4YZ -0.00413 0.00773 0.00366 -0.00356 0.00853 61 5 C 1S -0.00198 0.00435 0.00326 0.00938 0.00510 62 2S 0.00480 -0.00996 -0.00551 -0.01911 -0.01658 63 2PX -0.00163 0.00339 0.00492 0.00364 0.00252 64 2PY -0.01003 0.02611 0.00168 0.03470 0.03193 65 2PZ -0.00325 0.01488 0.00472 0.00813 0.02355 66 3S -0.00402 -0.01079 -0.03958 -0.07529 -0.00553 67 3PX 0.00051 0.00436 0.00676 0.00923 0.00084 68 3PY -0.00566 0.01790 0.00685 0.05113 0.02278 69 3PZ 0.00104 0.00713 0.00970 0.00261 0.01825 70 4XX -0.00041 0.00107 0.00144 0.00084 0.00019 71 4YY -0.00060 0.00089 0.00251 0.00209 0.00063 72 4ZZ 0.00017 -0.00083 -0.00253 -0.00141 0.00067 73 4XY -0.00031 0.00058 -0.00061 0.00065 0.00299 74 4XZ -0.00007 -0.00006 0.00204 0.00060 -0.00218 75 4YZ -0.00156 0.00352 0.00251 0.00466 0.00737 76 6 C 1S -0.00481 0.00619 0.00412 0.01019 -0.00183 77 2S 0.00619 -0.01971 -0.01194 -0.02854 -0.00004 78 2PX 0.00411 -0.01191 -0.08927 -0.02634 0.03458 79 2PY -0.01019 0.02854 0.02637 0.03709 -0.01343 80 2PZ -0.00183 -0.00005 0.03458 0.01344 -0.06749 81 3S 0.03169 -0.03068 0.01487 -0.03080 0.03335 82 3PX 0.00253 -0.00856 -0.08129 -0.03008 0.02876 83 3PY -0.01277 0.00823 -0.01350 -0.01083 -0.02535 84 3PZ -0.00219 0.00371 0.03864 0.01511 -0.05354 85 4XX -0.00044 -0.00056 0.00090 -0.00064 -0.00093 86 4YY -0.00089 0.00058 0.00193 0.00135 -0.00064 87 4ZZ -0.00051 0.00010 -0.00232 -0.00092 0.00072 88 4XY 0.00036 -0.00059 0.00101 -0.00081 0.00128 89 4XZ 0.00002 0.00045 0.00018 0.00035 -0.00001 90 4YZ 0.00007 -0.00001 0.00133 0.00035 0.00161 91 7 H 1S -0.05956 0.11268 0.03665 -0.26327 -0.02321 92 2S -0.01338 0.02604 0.01207 -0.24233 -0.02262 93 8 H 1S 0.01340 -0.02783 0.03374 -0.00459 0.03266 94 2S 0.01944 -0.03267 0.07707 0.00136 0.06898 95 9 H 1S -0.00749 0.01694 -0.03028 0.01413 -0.01522 96 2S -0.01275 0.02440 -0.06255 0.02917 -0.03377 97 10 H 1S -0.00244 0.00764 0.00920 0.00913 -0.00212 98 2S -0.00297 0.01301 0.03260 0.02555 -0.00279 99 11 H 1S -0.00213 0.00932 -0.00775 0.00468 0.02424 100 2S -0.00304 0.01041 -0.00964 0.01420 0.03378 101 12 H 1S -0.00394 0.01087 0.01109 0.01066 0.01213 102 2S -0.00621 0.01381 0.02755 0.01998 0.01414 103 13 H 1S 0.00859 -0.02462 -0.00260 -0.00586 -0.02552 104 2S 0.01364 -0.03240 0.00834 -0.01045 -0.05774 105 14 H 1S 0.00758 -0.01880 -0.02399 -0.00143 -0.02447 106 2S 0.01398 -0.02555 -0.08457 -0.01304 -0.02918 107 15 C 1S -0.00168 0.00244 -0.01275 -0.00662 0.00399 108 2S 0.00083 -0.01495 0.01890 0.00681 -0.00942 109 2PX 0.00706 -0.00805 -0.12559 -0.04885 0.07149 110 2PY -0.00033 0.00425 -0.03044 -0.02305 0.01137 111 2PZ -0.01112 0.01636 0.11414 0.03325 -0.07664 112 3S 0.02052 -0.00436 0.04803 0.04966 0.01514 113 3PX -0.00123 0.00420 -0.07642 -0.03220 0.06546 114 3PY 0.00016 0.00775 -0.02088 0.01224 0.02428 115 3PZ 0.00288 0.00736 0.08788 0.02546 -0.03314 116 4XX -0.00199 0.00364 0.00610 0.00340 -0.00692 117 4YY 0.00016 -0.00124 -0.00218 -0.00332 0.00163 118 4ZZ 0.00013 -0.00083 -0.00210 0.00015 0.00376 119 4XY -0.00079 0.00193 0.00276 -0.00136 -0.00194 120 4XZ 0.00132 -0.00311 -0.00608 -0.00243 0.00172 121 4YZ 0.00088 -0.00224 -0.00213 0.00110 0.00161 122 16 O 1S -0.00055 0.00280 0.00612 0.00008 0.00044 123 2S 0.00207 -0.00567 -0.01311 0.00036 0.00092 124 2PX -0.01104 0.01863 0.06907 0.01407 -0.02061 125 2PY -0.00203 0.00108 0.00563 -0.00398 -0.00347 126 2PZ 0.01041 -0.01273 -0.05968 -0.01696 0.03118 127 3S -0.00276 -0.01071 -0.03224 -0.00197 -0.01438 128 3PX -0.00668 0.01585 0.06105 0.01357 -0.01720 129 3PY -0.00173 -0.00046 0.00181 -0.00424 -0.00676 130 3PZ 0.00934 -0.01029 -0.05514 -0.01749 0.03468 131 4XX 0.00007 0.00018 0.00386 0.00150 -0.00156 132 4YY 0.00010 0.00080 0.00008 -0.00087 0.00029 133 4ZZ 0.00052 0.00042 -0.00246 -0.00022 0.00223 134 4XY -0.00037 0.00099 0.00284 0.00046 -0.00027 135 4XZ 0.00015 -0.00072 -0.00115 -0.00007 0.00012 136 4YZ 0.00041 -0.00062 -0.00100 0.00028 0.00083 137 17 C 1S 0.00044 0.00015 -0.00280 -0.00018 0.00039 138 2S -0.00040 0.00052 0.00700 0.00144 -0.00097 139 2PX 0.00120 -0.00192 -0.00923 -0.00113 0.00165 140 2PY 0.00094 -0.00121 -0.00766 0.00095 -0.00122 141 2PZ -0.00069 0.00153 -0.00177 -0.00092 0.00296 142 3S -0.00178 -0.00022 0.01482 0.00208 0.00005 143 3PX 0.00090 0.00028 -0.00021 0.00041 0.00146 144 3PY 0.00040 0.00005 -0.00392 -0.00155 -0.00003 145 3PZ 0.00033 -0.00023 -0.01289 -0.00204 0.00851 146 4XX 0.00056 -0.00046 -0.00293 -0.00038 0.00066 147 4YY 0.00015 -0.00017 0.00012 -0.00015 0.00029 148 4ZZ -0.00036 0.00055 0.00253 0.00063 -0.00081 149 4XY 0.00035 -0.00077 -0.00248 -0.00082 0.00109 150 4XZ -0.00020 0.00023 0.00058 -0.00012 -0.00026 151 4YZ -0.00056 0.00084 0.00279 0.00052 -0.00104 152 18 C 1S -0.00113 0.00404 0.00374 0.00570 -0.00104 153 2S 0.00347 -0.00400 -0.00920 -0.00888 0.00594 154 2PX -0.00583 0.01828 0.00320 0.00682 -0.00280 155 2PY -0.00248 0.00548 0.02460 0.02132 -0.01508 156 2PZ 0.00552 -0.01441 -0.00961 -0.00600 0.00633 157 3S -0.00325 -0.02190 -0.01344 -0.05140 -0.02248 158 3PX -0.00526 0.01327 0.01006 0.00738 -0.01951 159 3PY 0.00267 0.00274 0.00819 0.02108 0.01119 160 3PZ 0.00044 -0.01538 -0.01966 -0.00912 -0.00857 161 4XX -0.00018 0.00024 -0.00131 0.00011 0.00110 162 4YY -0.00002 0.00001 0.00060 -0.00001 -0.00071 163 4ZZ -0.00013 0.00072 -0.00045 0.00069 0.00016 164 4XY -0.00038 0.00027 0.00671 0.00301 -0.00380 165 4XZ -0.00021 0.00070 0.00223 0.00121 -0.00187 166 4YZ 0.00053 -0.00045 -0.00641 -0.00218 0.00407 167 19 H 1S -0.00159 0.00190 0.00965 0.00219 -0.00323 168 2S -0.00267 0.00304 0.02049 0.00446 -0.01338 169 20 H 1S 0.00172 -0.00204 -0.01212 -0.00176 0.00298 170 2S 0.00251 -0.00265 -0.02559 -0.00434 0.00674 171 21 O 1S -0.00022 -0.00117 -0.00063 -0.00076 -0.00030 172 2S -0.00032 0.00238 0.00359 0.00223 -0.00319 173 2PX 0.00166 -0.00952 -0.00378 -0.00692 0.00465 174 2PY 0.00019 -0.00238 -0.00705 -0.00854 0.00364 175 2PZ 0.00011 0.00383 -0.01333 -0.00749 0.00380 176 3S 0.00409 0.00522 -0.00170 0.00494 0.01809 177 3PX 0.00060 -0.00936 -0.00587 -0.00677 -0.00020 178 3PY -0.00061 -0.00225 -0.00263 -0.00785 -0.00129 179 3PZ -0.00071 0.00479 -0.00758 -0.00490 -0.00082 180 4XX 0.00017 -0.00071 -0.00062 -0.00027 -0.00036 181 4YY -0.00034 -0.00003 0.00058 0.00013 -0.00124 182 4ZZ -0.00056 0.00036 0.00177 0.00065 -0.00164 183 4XY 0.00010 0.00027 -0.00016 -0.00011 0.00030 184 4XZ -0.00003 0.00018 0.00038 0.00018 -0.00024 185 4YZ 0.00000 0.00000 -0.00059 -0.00025 0.00059 186 22 H 1S -0.00247 0.00548 0.02138 0.01024 -0.01526 187 2S -0.00501 0.00767 0.02728 0.01594 -0.02904 188 23 H 1S 0.00728 -0.01742 -0.02452 -0.00109 0.02454 189 2S 0.00915 -0.01576 -0.03751 -0.00825 0.04105 36 37 38 39 40 36 3S 0.32233 37 3PX 0.02528 0.11519 38 3PY 0.01321 0.01392 0.06048 39 3PZ -0.03996 -0.04607 -0.02067 0.09830 40 4XX -0.01118 -0.00371 0.00153 0.00001 0.00146 41 4YY 0.00388 0.00089 -0.00652 -0.00047 -0.00049 42 4ZZ -0.00653 0.00420 0.00359 0.00022 0.00006 43 4XY -0.00357 0.00370 0.00089 -0.00008 0.00007 44 4XZ 0.00311 -0.00253 0.00111 0.00140 -0.00006 45 4YZ 0.00006 -0.00008 -0.00195 0.00389 -0.00016 46 4 C 1S -0.00212 -0.00405 -0.00786 -0.00609 0.00174 47 2S 0.01758 0.01143 0.01852 0.02446 -0.00418 48 2PX -0.03078 0.00294 -0.00055 -0.01893 0.00692 49 2PY -0.03596 -0.00794 -0.01323 -0.05284 0.00067 50 2PZ -0.10751 -0.03875 -0.01918 -0.09337 0.00572 51 3S 0.00011 0.04024 0.03011 0.00610 -0.00362 52 3PX -0.00752 0.00120 0.00236 -0.01005 0.00294 53 3PY -0.01283 -0.00359 -0.00558 -0.02106 0.00104 54 3PZ -0.01531 -0.01149 0.00073 -0.05337 0.00125 55 4XX -0.00481 -0.00386 -0.00011 -0.00011 0.00053 56 4YY -0.00181 -0.00121 -0.00365 -0.00043 -0.00014 57 4ZZ 0.00898 0.00417 0.00269 -0.00123 -0.00034 58 4XY 0.00210 -0.00124 -0.00071 0.00110 -0.00024 59 4XZ 0.00331 -0.00466 0.00013 0.00483 0.00015 60 4YZ 0.00582 0.00151 -0.00303 0.00416 -0.00029 61 5 C 1S 0.00337 0.00365 0.00383 0.00211 0.00042 62 2S -0.00842 -0.00561 -0.00857 -0.00726 -0.00119 63 2PX 0.01171 -0.00379 0.00040 -0.00251 0.00051 64 2PY 0.02825 0.00877 0.01333 0.02464 0.00125 65 2PZ -0.01058 0.01568 -0.02778 0.02558 0.00268 66 3S -0.00892 -0.03472 -0.02662 0.00690 -0.00152 67 3PX 0.00659 0.00149 0.00234 -0.00251 0.00028 68 3PY 0.01694 0.00938 0.01654 0.01243 0.00057 69 3PZ -0.00621 0.01051 -0.01217 0.01600 0.00116 70 4XX 0.00055 0.00168 -0.00079 0.00031 0.00014 71 4YY 0.00073 0.00137 0.00057 -0.00115 -0.00022 72 4ZZ -0.00051 -0.00199 0.00059 0.00129 0.00010 73 4XY 0.00081 -0.00080 0.00008 0.00092 -0.00018 74 4XZ 0.00024 0.00168 0.00058 -0.00220 -0.00011 75 4YZ 0.00200 0.00125 0.00038 0.00351 -0.00005 76 6 C 1S 0.03169 0.00254 0.01277 -0.00220 -0.00044 77 2S -0.03069 -0.00859 -0.00824 0.00373 -0.00056 78 2PX 0.01488 -0.08128 0.01347 0.03864 0.00090 79 2PY 0.03078 0.03010 -0.01083 -0.01512 0.00064 80 2PZ 0.03335 0.02876 0.02538 -0.05354 -0.00093 81 3S -0.04906 0.00001 -0.00806 0.01740 0.00049 82 3PX 0.00001 -0.06555 0.00019 0.03451 0.00030 83 3PY 0.00804 -0.00021 -0.01349 -0.01200 0.00007 84 3PZ 0.01740 0.03450 0.01202 -0.03856 -0.00168 85 4XX 0.00049 0.00031 -0.00007 -0.00167 0.00051 86 4YY 0.00047 0.00172 -0.00022 -0.00031 -0.00013 87 4ZZ 0.00022 -0.00194 -0.00011 0.00144 -0.00019 88 4XY -0.00191 0.00135 -0.00109 0.00093 -0.00003 89 4XZ -0.00013 0.00025 -0.00033 -0.00010 -0.00024 90 4YZ -0.00076 0.00091 0.00000 0.00167 -0.00005 91 7 H 1S 0.11495 0.00542 -0.08609 -0.00855 -0.00833 92 2S 0.03232 -0.01121 -0.07470 -0.00043 -0.00503 93 8 H 1S -0.06020 0.02006 -0.01150 0.00830 0.00344 94 2S -0.06071 0.03812 -0.01121 0.01498 0.00210 95 9 H 1S 0.04206 -0.02592 0.00638 -0.01485 0.00043 96 2S 0.05065 -0.04154 0.01569 -0.01948 0.00111 97 10 H 1S 0.00443 0.01169 -0.00984 -0.00210 -0.00013 98 2S 0.01396 0.02718 -0.00273 -0.00653 -0.00078 99 11 H 1S -0.00545 0.00103 -0.01115 0.02461 0.00129 100 2S -0.00175 -0.00368 -0.00403 0.02815 0.00242 101 12 H 1S 0.01025 0.00772 -0.00434 0.00489 0.00000 102 2S 0.01265 0.02177 -0.00181 -0.00008 -0.00081 103 13 H 1S -0.01649 0.00197 0.00841 -0.02831 -0.00202 104 2S -0.01573 0.01119 0.00850 -0.04129 -0.00030 105 14 H 1S -0.02907 -0.01527 0.00621 0.00038 0.00422 106 2S -0.04720 -0.04545 -0.00649 0.01673 0.00580 107 15 C 1S 0.00545 0.00210 -0.00315 0.00583 -0.00165 108 2S 0.00340 -0.00222 0.01060 -0.01087 0.00321 109 2PX -0.01399 -0.07729 -0.02362 0.06267 -0.00444 110 2PY -0.00096 -0.01459 -0.00350 0.02342 -0.00366 111 2PZ 0.05453 0.07326 0.03333 -0.06250 0.00393 112 3S 0.01152 0.01182 0.02097 -0.01134 0.00511 113 3PX -0.01238 -0.04915 -0.01954 0.05075 -0.00340 114 3PY -0.00106 -0.01242 -0.00155 0.02025 -0.00222 115 3PZ 0.02294 0.05315 0.01767 -0.03832 0.00301 116 4XX 0.00940 0.00464 0.00409 -0.00569 -0.00047 117 4YY -0.00337 -0.00137 -0.00164 0.00184 0.00005 118 4ZZ -0.00482 -0.00127 -0.00264 0.00272 0.00021 119 4XY 0.00024 0.00192 -0.00214 -0.00164 -0.00036 120 4XZ -0.00298 -0.00420 -0.00126 0.00207 0.00030 121 4YZ -0.00131 -0.00314 0.00079 0.00012 0.00039 122 16 O 1S -0.00091 -0.00232 -0.00431 -0.00490 -0.00004 123 2S 0.01007 0.00347 0.01246 0.00928 0.00040 124 2PX 0.07158 0.03906 0.03743 -0.03984 -0.00525 125 2PY 0.04819 -0.01895 0.00254 -0.02104 -0.00034 126 2PZ -0.11593 -0.02498 -0.06404 0.05187 0.00324 127 3S -0.00543 0.00401 0.01126 0.01489 -0.00117 128 3PX 0.05877 0.03398 0.03124 -0.03322 -0.00289 129 3PY 0.03060 -0.01264 0.00132 -0.01503 -0.00019 130 3PZ -0.08587 -0.02661 -0.04825 0.04592 0.00237 131 4XX -0.00036 0.00227 0.00021 -0.00146 0.00034 132 4YY 0.00331 -0.00139 -0.00021 -0.00122 -0.00003 133 4ZZ 0.00055 -0.00196 0.00013 0.00122 -0.00006 134 4XY 0.00225 0.00192 0.00107 -0.00122 -0.00021 135 4XZ 0.00047 -0.00089 0.00050 0.00012 0.00002 136 4YZ -0.00429 -0.00018 -0.00195 0.00137 0.00025 137 17 C 1S -0.00578 -0.00103 -0.00212 0.00103 0.00013 138 2S 0.00761 0.00144 0.00110 -0.00494 0.00008 139 2PX -0.01627 0.00058 -0.00341 0.01170 0.00038 140 2PY -0.01416 0.00121 0.00185 0.00542 0.00082 141 2PZ 0.00989 -0.00153 0.00726 0.00443 -0.00090 142 3S 0.00726 0.00453 0.00147 -0.00638 0.00027 143 3PX 0.00046 0.00193 0.00293 0.00306 -0.00012 144 3PY 0.00283 -0.00135 0.00214 0.00170 0.00014 145 3PZ -0.01019 -0.00563 -0.00603 0.01065 -0.00062 146 4XX -0.00435 -0.00128 -0.00264 0.00168 0.00014 147 4YY -0.00073 0.00035 -0.00014 0.00045 -0.00004 148 4ZZ 0.00508 0.00082 0.00295 -0.00203 -0.00010 149 4XY -0.00034 -0.00199 -0.00066 0.00125 0.00017 150 4XZ 0.00165 -0.00001 0.00047 -0.00098 -0.00008 151 4YZ 0.00500 0.00128 0.00164 -0.00196 -0.00029 152 18 C 1S -0.00088 0.00314 -0.00141 -0.00236 -0.00058 153 2S -0.00772 -0.00640 -0.00190 0.00663 0.00122 154 2PX -0.01257 0.01923 -0.02060 -0.00323 -0.00602 155 2PY 0.01104 0.01974 0.00196 -0.02321 0.00216 156 2PZ -0.00500 -0.02549 0.01211 0.00098 0.00531 157 3S -0.00629 -0.00909 -0.00011 -0.00615 0.00382 158 3PX 0.00492 0.01785 -0.00699 -0.01243 -0.00394 159 3PY 0.00986 0.00108 0.00686 -0.00237 0.00248 160 3PZ 0.00356 -0.02407 0.01099 -0.00467 0.00477 161 4XX -0.00040 -0.00126 0.00026 0.00065 -0.00005 162 4YY 0.00164 0.00015 0.00055 -0.00038 0.00006 163 4ZZ -0.00060 0.00025 -0.00095 -0.00006 -0.00008 164 4XY 0.00096 0.00421 0.00153 -0.00362 0.00019 165 4XZ -0.00092 0.00229 -0.00099 -0.00180 -0.00005 166 4YZ -0.00269 -0.00450 -0.00187 0.00368 -0.00025 167 19 H 1S 0.02169 0.00247 0.01270 -0.00647 -0.00041 168 2S 0.03673 0.00765 0.02331 -0.01666 -0.00013 169 20 H 1S -0.01986 -0.00330 -0.01057 0.00974 0.00043 170 2S -0.03333 -0.00916 -0.01917 0.01741 0.00014 171 21 O 1S 0.00648 -0.00010 0.00382 -0.00054 0.00016 172 2S -0.01565 0.00149 -0.00857 -0.00261 -0.00015 173 2PX 0.01459 -0.00895 0.01864 0.00557 0.00284 174 2PY 0.02232 -0.01268 0.00426 0.00729 -0.00031 175 2PZ -0.00646 -0.00431 -0.01306 0.01186 -0.00284 176 3S -0.02716 -0.00158 -0.01464 0.01564 -0.00204 177 3PX 0.01028 -0.00964 0.01427 0.00139 0.00300 178 3PY 0.01751 -0.00805 0.00376 0.00178 -0.00018 179 3PZ -0.00429 0.00033 -0.01106 0.00553 -0.00243 180 4XX -0.00038 -0.00074 0.00023 -0.00011 0.00029 181 4YY -0.00026 0.00064 0.00002 -0.00131 0.00008 182 4ZZ 0.00160 0.00159 0.00074 -0.00141 -0.00007 183 4XY -0.00093 0.00002 -0.00074 0.00017 -0.00011 184 4XZ -0.00036 0.00054 -0.00019 -0.00018 -0.00003 185 4YZ -0.00033 -0.00031 0.00000 0.00037 -0.00002 186 22 H 1S 0.00987 0.02182 -0.00011 -0.01453 0.00008 187 2S 0.01299 0.02658 0.00087 -0.02285 -0.00087 188 23 H 1S -0.02909 -0.02617 -0.01045 0.01183 0.00239 189 2S -0.03872 -0.03203 -0.01812 0.02565 0.00120 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00074 0.00145 43 4XY -0.00025 0.00042 0.00050 44 4XZ -0.00036 0.00005 -0.00012 0.00080 45 4YZ 0.00014 0.00001 0.00024 -0.00007 0.00069 46 4 C 1S 0.00160 -0.00514 -0.00142 -0.00202 -0.00342 47 2S -0.00340 0.00883 0.00264 0.00374 0.00671 48 2PX 0.00077 -0.00552 0.00083 0.00934 -0.00319 49 2PY 0.00957 -0.00783 0.00039 -0.00272 0.00450 50 2PZ 0.00336 0.00083 -0.00418 -0.00373 -0.00866 51 3S -0.00667 0.01156 0.00427 0.00375 0.00651 52 3PX 0.00049 -0.00249 0.00051 0.00452 -0.00142 53 3PY 0.00358 -0.00396 -0.00017 -0.00108 0.00193 54 3PZ 0.00225 -0.00001 -0.00233 -0.00132 -0.00441 55 4XX -0.00030 0.00006 -0.00018 0.00030 -0.00042 56 4YY 0.00086 -0.00056 -0.00003 -0.00018 0.00021 57 4ZZ -0.00041 0.00028 0.00004 -0.00017 -0.00012 58 4XY 0.00003 0.00010 -0.00007 -0.00036 0.00012 59 4XZ -0.00015 -0.00050 -0.00015 0.00068 0.00012 60 4YZ 0.00032 -0.00034 0.00002 0.00003 0.00031 61 5 C 1S -0.00147 0.00048 -0.00026 0.00002 -0.00115 62 2S 0.00323 -0.00116 0.00059 -0.00015 0.00206 63 2PX -0.00055 0.00009 0.00009 -0.00098 -0.00043 64 2PY -0.00823 0.00397 -0.00136 0.00095 -0.00747 65 2PZ -0.00097 -0.00003 -0.00052 -0.00083 -0.00103 66 3S 0.00537 -0.00302 0.00020 -0.00004 0.00257 67 3PX -0.00065 0.00022 0.00026 -0.00073 -0.00023 68 3PY -0.00561 0.00316 -0.00005 0.00108 -0.00321 69 3PZ 0.00009 -0.00049 -0.00014 -0.00081 -0.00057 70 4XX -0.00023 0.00007 -0.00005 -0.00006 -0.00022 71 4YY 0.00008 0.00022 0.00008 0.00008 0.00034 72 4ZZ -0.00010 -0.00005 -0.00001 0.00002 -0.00021 73 4XY -0.00002 0.00016 -0.00002 -0.00031 0.00008 74 4XZ -0.00004 0.00006 -0.00001 0.00000 0.00002 75 4YZ -0.00018 0.00001 0.00014 0.00009 0.00020 76 6 C 1S -0.00089 -0.00051 -0.00036 0.00002 -0.00007 77 2S 0.00058 0.00010 0.00059 0.00045 0.00001 78 2PX 0.00193 -0.00231 -0.00101 0.00018 -0.00133 79 2PY -0.00135 0.00092 -0.00081 -0.00035 0.00035 80 2PZ -0.00064 0.00072 -0.00128 -0.00001 -0.00161 81 3S 0.00047 0.00023 0.00191 -0.00013 0.00076 82 3PX 0.00172 -0.00193 -0.00135 0.00025 -0.00091 83 3PY 0.00022 0.00011 -0.00109 0.00033 0.00000 84 3PZ -0.00031 0.00143 -0.00092 -0.00011 -0.00167 85 4XX -0.00013 -0.00019 0.00003 -0.00024 0.00005 86 4YY 0.00035 -0.00009 -0.00015 -0.00006 0.00004 87 4ZZ -0.00009 0.00022 0.00005 0.00015 -0.00013 88 4XY 0.00015 -0.00005 -0.00017 -0.00003 -0.00004 89 4XZ -0.00006 0.00015 0.00003 0.00008 0.00000 90 4YZ -0.00004 0.00013 -0.00004 0.00000 -0.00026 91 7 H 1S 0.01643 -0.00987 -0.00312 -0.00188 0.00187 92 2S 0.01564 -0.00878 -0.00284 -0.00274 0.00125 93 8 H 1S -0.00522 0.00583 0.00373 0.00365 0.00226 94 2S -0.00500 0.00637 0.00551 0.00137 0.00402 95 9 H 1S -0.00257 0.00005 0.00096 0.00024 0.00056 96 2S -0.00382 -0.00042 0.00056 0.00106 0.00006 97 10 H 1S 0.00080 -0.00010 -0.00063 -0.00025 0.00041 98 2S 0.00150 -0.00034 -0.00074 -0.00070 0.00058 99 11 H 1S -0.00101 -0.00009 -0.00009 0.00074 -0.00098 100 2S -0.00204 -0.00035 0.00015 0.00102 -0.00108 101 12 H 1S -0.00150 0.00116 -0.00008 -0.00098 -0.00103 102 2S -0.00214 0.00228 -0.00024 -0.00119 -0.00089 103 13 H 1S -0.00252 0.00812 -0.00084 -0.00433 -0.00161 104 2S -0.00181 0.00540 -0.00071 -0.00556 -0.00300 105 14 H 1S -0.00292 0.00122 0.00000 0.00736 -0.00221 106 2S -0.00212 -0.00213 -0.00171 0.00626 -0.00322 107 15 C 1S 0.00035 -0.00053 -0.00040 0.00138 0.00024 108 2S -0.00180 -0.00005 0.00127 -0.00352 -0.00079 109 2PX 0.00248 -0.00107 -0.00355 0.00702 0.00195 110 2PY 0.00289 -0.00120 0.00073 0.00350 -0.00063 111 2PZ -0.00056 -0.00172 0.00299 -0.00288 -0.00184 112 3S -0.00437 0.00028 0.00227 -0.00460 0.00003 113 3PX 0.00191 -0.00066 -0.00196 0.00470 0.00193 114 3PY -0.00015 0.00086 0.00017 0.00262 0.00023 115 3PZ -0.00113 -0.00039 0.00239 -0.00304 -0.00037 116 4XX 0.00000 0.00012 -0.00002 0.00027 -0.00016 117 4YY 0.00018 -0.00011 -0.00001 -0.00007 0.00004 118 4ZZ -0.00007 0.00006 -0.00004 -0.00002 0.00016 119 4XY 0.00013 0.00017 -0.00003 0.00001 -0.00001 120 4XZ -0.00002 -0.00012 -0.00013 0.00000 0.00002 121 4YZ -0.00019 -0.00003 0.00004 -0.00028 0.00000 122 16 O 1S 0.00023 0.00028 0.00006 -0.00016 0.00004 123 2S -0.00057 -0.00073 -0.00024 0.00033 -0.00003 124 2PX 0.00063 0.00150 0.00124 0.00002 -0.00015 125 2PY 0.00012 -0.00008 -0.00006 0.00037 -0.00016 126 2PZ 0.00033 0.00018 -0.00018 -0.00185 0.00029 127 3S 0.00000 0.00002 -0.00066 0.00128 -0.00089 128 3PX 0.00012 0.00064 0.00115 -0.00045 -0.00004 129 3PY 0.00012 -0.00003 -0.00016 0.00014 -0.00027 130 3PZ 0.00031 -0.00019 -0.00042 -0.00087 0.00060 131 4XX -0.00012 -0.00005 0.00011 -0.00028 -0.00001 132 4YY 0.00005 -0.00008 -0.00002 -0.00002 0.00002 133 4ZZ -0.00003 -0.00002 -0.00007 0.00009 0.00007 134 4XY 0.00001 0.00009 0.00002 -0.00003 0.00003 135 4XZ -0.00004 0.00000 -0.00003 -0.00008 -0.00001 136 4YZ -0.00005 0.00001 0.00002 -0.00018 0.00002 137 17 C 1S 0.00012 0.00005 -0.00008 0.00021 -0.00008 138 2S -0.00017 0.00015 0.00004 -0.00079 0.00012 139 2PX -0.00010 -0.00035 0.00011 0.00051 -0.00001 140 2PY -0.00010 -0.00049 -0.00030 0.00036 0.00000 141 2PZ 0.00043 0.00007 -0.00016 0.00021 0.00018 142 3S -0.00001 0.00017 0.00013 -0.00131 0.00020 143 3PX -0.00018 -0.00007 0.00017 -0.00004 -0.00010 144 3PY 0.00011 -0.00037 -0.00012 0.00019 0.00001 145 3PZ 0.00031 0.00029 -0.00032 0.00022 0.00035 146 4XX -0.00002 0.00001 -0.00006 0.00009 0.00003 147 4YY 0.00002 0.00002 0.00004 -0.00004 0.00000 148 4ZZ -0.00001 -0.00005 0.00002 0.00000 -0.00001 149 4XY -0.00001 -0.00011 0.00001 -0.00003 -0.00001 150 4XZ 0.00003 0.00000 -0.00001 0.00001 -0.00001 151 4YZ 0.00003 0.00010 0.00002 0.00009 0.00001 152 18 C 1S -0.00021 0.00075 -0.00041 0.00035 0.00023 153 2S 0.00063 -0.00127 0.00057 -0.00042 -0.00020 154 2PX 0.00052 0.00316 -0.00186 0.00339 0.00077 155 2PY -0.00154 0.00055 -0.00100 -0.00121 0.00069 156 2PZ -0.00030 -0.00259 0.00132 -0.00269 -0.00063 157 3S 0.00229 -0.00391 0.00034 -0.00204 -0.00080 158 3PX 0.00040 0.00182 -0.00102 0.00161 0.00009 159 3PY -0.00159 -0.00041 0.00008 -0.00080 0.00049 160 3PZ -0.00030 -0.00267 0.00056 -0.00211 -0.00061 161 4XX -0.00002 0.00004 -0.00002 0.00001 -0.00003 162 4YY -0.00001 -0.00007 0.00004 -0.00006 -0.00002 163 4ZZ -0.00003 0.00011 -0.00010 0.00009 0.00009 164 4XY -0.00014 0.00008 0.00015 -0.00029 -0.00008 165 4XZ -0.00004 0.00014 -0.00006 -0.00002 0.00000 166 4YZ 0.00008 0.00008 -0.00014 0.00020 0.00006 167 19 H 1S 0.00004 -0.00012 0.00005 -0.00015 -0.00005 168 2S -0.00013 -0.00055 0.00040 0.00007 -0.00040 169 20 H 1S -0.00013 0.00002 -0.00017 0.00033 0.00009 170 2S 0.00011 0.00022 -0.00051 0.00109 0.00023 171 21 O 1S -0.00010 -0.00031 0.00006 -0.00004 -0.00004 172 2S 0.00016 0.00063 -0.00016 -0.00011 0.00001 173 2PX -0.00026 -0.00265 0.00115 -0.00161 -0.00050 174 2PY 0.00054 -0.00067 0.00046 0.00051 -0.00006 175 2PZ 0.00099 0.00150 -0.00068 0.00201 0.00048 176 3S 0.00017 0.00190 0.00008 0.00077 0.00019 177 3PX -0.00024 -0.00241 0.00085 -0.00155 -0.00045 178 3PY 0.00053 -0.00060 0.00034 0.00030 -0.00009 179 3PZ 0.00075 0.00124 -0.00066 0.00166 0.00040 180 4XX -0.00002 -0.00014 0.00002 -0.00010 0.00000 181 4YY -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 182 4ZZ -0.00002 0.00003 -0.00001 0.00002 0.00000 183 4XY 0.00004 0.00007 -0.00002 0.00008 0.00002 184 4XZ 0.00001 0.00002 -0.00001 0.00002 0.00001 185 4YZ 0.00001 -0.00003 0.00000 0.00002 -0.00002 186 22 H 1S -0.00041 0.00042 -0.00030 -0.00018 0.00028 187 2S -0.00052 0.00119 -0.00027 0.00003 0.00006 188 23 H 1S -0.00186 0.00093 -0.00061 -0.00260 0.00068 189 2S -0.00106 0.00101 -0.00062 -0.00082 0.00128 46 47 48 49 50 46 4 C 1S 2.05103 47 2S -0.05344 0.30657 48 2PX -0.00098 0.00067 0.40828 49 2PY 0.00124 0.00049 -0.00484 0.38422 50 2PZ -0.00245 0.00006 -0.00260 -0.00452 0.38878 51 3S -0.18686 0.28117 -0.00285 0.00540 -0.02251 52 3PX -0.00302 0.00502 0.18886 -0.00462 -0.00019 53 3PY -0.00048 -0.00276 0.00019 0.17199 -0.01101 54 3PZ -0.00204 0.01039 0.00764 -0.00752 0.17908 55 4XX -0.01778 -0.00010 0.01104 -0.01050 0.01140 56 4YY -0.01537 -0.00534 -0.00003 0.01545 -0.00082 57 4ZZ -0.01624 -0.00354 -0.01018 -0.00874 -0.00588 58 4XY 0.00041 -0.00076 -0.01499 -0.00013 0.00051 59 4XZ 0.00043 -0.00098 0.01464 -0.00049 -0.01180 60 4YZ 0.00139 -0.00261 0.00010 0.00034 -0.01237 61 5 C 1S 0.01053 -0.02012 0.00122 -0.06362 0.00371 62 2S -0.02012 0.03165 -0.00305 0.13070 -0.00750 63 2PX 0.00122 -0.00305 0.00104 -0.00057 0.00512 64 2PY 0.06361 -0.13069 0.00058 -0.31698 0.00123 65 2PZ 0.00373 -0.00754 0.00512 -0.00133 0.00871 66 3S 0.00711 0.00810 -0.00093 0.12751 -0.00395 67 3PX 0.00085 -0.00217 -0.00599 0.00086 -0.00206 68 3PY 0.01350 -0.04062 0.00148 -0.14545 -0.01649 69 3PZ 0.00380 -0.01063 -0.00035 0.00121 -0.00581 70 4XX 0.00216 -0.00521 -0.00018 -0.00742 0.00046 71 4YY -0.00696 0.01203 -0.00034 0.00833 0.00036 72 4ZZ 0.00218 -0.00498 0.00064 -0.00846 0.00091 73 4XY 0.00000 -0.00001 -0.01184 0.00041 0.00029 74 4XZ -0.00007 0.00011 -0.00060 -0.00064 0.00063 75 4YZ 0.00026 -0.00014 0.00042 0.00036 -0.01073 76 6 C 1S -0.00198 0.00480 -0.00162 0.01003 -0.00324 77 2S 0.00435 -0.00996 0.00339 -0.02611 0.01487 78 2PX 0.00326 -0.00551 0.00493 -0.00167 0.00472 79 2PY -0.00938 0.01912 -0.00364 0.03471 -0.00813 80 2PZ 0.00510 -0.01658 0.00251 -0.03193 0.02354 81 3S 0.00336 -0.00841 0.01165 -0.02824 -0.01059 82 3PX 0.00365 -0.00561 -0.00379 -0.00877 0.01567 83 3PY -0.00383 0.00857 -0.00037 0.01333 0.02777 84 3PZ 0.00211 -0.00726 -0.00253 -0.02464 0.02558 85 4XX 0.00042 -0.00119 0.00052 -0.00125 0.00267 86 4YY -0.00147 0.00324 -0.00055 0.00824 -0.00097 87 4ZZ 0.00048 -0.00116 0.00009 -0.00398 -0.00004 88 4XY 0.00026 -0.00058 -0.00009 -0.00136 0.00052 89 4XZ 0.00002 -0.00015 -0.00098 -0.00095 -0.00083 90 4YZ 0.00115 -0.00206 0.00043 -0.00746 0.00103 91 7 H 1S 0.01132 -0.02324 0.00614 0.03138 0.03099 92 2S 0.01371 -0.02617 0.01349 0.06027 0.06518 93 8 H 1S -0.00687 0.01513 -0.01000 -0.01080 -0.03281 94 2S -0.00863 0.02059 -0.02463 -0.01636 -0.06471 95 9 H 1S -0.00079 0.00112 0.00022 0.00117 -0.00254 96 2S -0.00011 -0.00107 0.00400 0.00090 0.00657 97 10 H 1S -0.00723 0.01486 -0.00171 0.03615 -0.00435 98 2S -0.00942 0.01986 -0.00521 0.06072 -0.02127 99 11 H 1S 0.00824 -0.01972 0.01898 -0.02709 -0.01642 100 2S 0.00990 -0.02047 0.03670 -0.05279 -0.02342 101 12 H 1S 0.00795 -0.02052 -0.02250 -0.02887 -0.00291 102 2S 0.00877 -0.01911 -0.04432 -0.05318 -0.00169 103 13 H 1S -0.05193 0.10013 -0.17744 -0.08186 0.17891 104 2S -0.00709 0.02107 -0.16321 -0.06851 0.16101 105 14 H 1S -0.05220 0.10085 0.24300 -0.09008 0.06726 106 2S -0.00452 0.01854 0.21222 -0.07565 0.05640 107 15 C 1S -0.00166 0.00185 0.00288 0.00055 -0.00237 108 2S 0.00244 -0.00649 -0.00760 0.00140 0.01265 109 2PX -0.00587 0.01460 0.01481 0.00245 -0.02121 110 2PY -0.00086 0.00282 0.00314 0.00405 0.00085 111 2PZ 0.00610 -0.01914 -0.01324 0.00217 0.02401 112 3S 0.00490 0.00005 -0.00756 -0.01119 -0.01941 113 3PX -0.00519 0.01675 0.02351 0.00142 -0.03711 114 3PY -0.00185 0.01205 0.00653 -0.00012 -0.02654 115 3PZ 0.00683 -0.00828 -0.01180 -0.00045 0.00351 116 4XX -0.00059 0.00046 0.00114 -0.00007 0.00039 117 4YY 0.00007 -0.00044 -0.00011 0.00061 0.00112 118 4ZZ -0.00069 0.00056 0.00023 0.00037 -0.00266 119 4XY -0.00029 0.00033 -0.00022 0.00063 -0.00040 120 4XZ 0.00065 -0.00111 -0.00115 0.00017 0.00260 121 4YZ 0.00017 -0.00026 0.00068 -0.00044 0.00082 122 16 O 1S -0.00097 0.00159 0.00536 -0.00166 -0.00225 123 2S 0.00296 -0.00408 -0.01250 0.00437 0.00251 124 2PX -0.00522 0.01658 0.02011 -0.00700 -0.00936 125 2PY -0.00080 -0.00168 0.00515 -0.00555 0.00173 126 2PZ 0.00475 -0.01431 -0.02824 0.01085 -0.00316 127 3S 0.00117 -0.00632 -0.02770 0.00662 0.02082 128 3PX -0.00237 0.00986 0.01328 -0.00555 -0.00814 129 3PY -0.00025 -0.00306 -0.00112 -0.00428 0.00708 130 3PZ 0.00260 -0.00812 -0.01852 0.00753 -0.00699 131 4XX 0.00037 -0.00078 -0.00055 0.00045 0.00006 132 4YY 0.00027 -0.00068 -0.00066 0.00006 -0.00031 133 4ZZ -0.00009 0.00068 0.00160 -0.00026 -0.00159 134 4XY -0.00016 0.00072 0.00057 -0.00050 -0.00086 135 4XZ 0.00039 -0.00067 -0.00213 0.00041 0.00058 136 4YZ 0.00036 -0.00080 -0.00163 0.00053 -0.00018 137 17 C 1S -0.00081 0.00135 0.00374 -0.00011 0.00055 138 2S 0.00178 -0.00413 -0.01047 -0.00054 -0.00091 139 2PX -0.00161 0.00369 0.00643 0.00193 0.00245 140 2PY 0.00015 -0.00016 0.00277 0.00019 0.00371 141 2PZ 0.00324 -0.00473 -0.02058 0.00508 -0.00500 142 3S 0.00372 -0.00425 -0.01296 0.00120 -0.00310 143 3PX 0.00056 -0.00216 -0.00849 -0.00455 0.00157 144 3PY 0.00121 -0.00177 -0.00455 0.00083 0.00195 145 3PZ 0.00242 -0.00313 -0.02041 0.00619 -0.00640 146 4XX -0.00035 0.00008 0.00052 0.00042 0.00005 147 4YY -0.00006 0.00021 0.00021 0.00024 -0.00017 148 4ZZ 0.00017 -0.00017 -0.00029 -0.00042 -0.00017 149 4XY 0.00016 -0.00063 -0.00013 0.00017 0.00025 150 4XZ 0.00009 -0.00012 -0.00065 -0.00003 0.00006 151 4YZ -0.00032 0.00076 0.00026 -0.00023 -0.00053 152 18 C 1S -0.00163 0.00392 -0.00048 0.00148 -0.00540 153 2S 0.00284 -0.00516 0.00013 -0.00172 0.00694 154 2PX -0.00761 0.01591 -0.00894 0.01079 -0.02397 155 2PY -0.00024 -0.00164 0.00325 -0.00474 -0.00202 156 2PZ 0.00723 -0.01447 0.00566 -0.00874 0.01933 157 3S 0.00803 -0.02611 0.00698 -0.00620 0.05482 158 3PX -0.00443 0.00681 -0.01385 0.01448 -0.00769 159 3PY 0.00038 0.00282 0.00971 -0.00608 -0.01262 160 3PZ 0.00571 -0.01612 0.00705 -0.00190 0.02833 161 4XX 0.00002 0.00012 -0.00015 -0.00063 -0.00043 162 4YY -0.00009 0.00009 -0.00035 0.00079 0.00067 163 4ZZ -0.00049 0.00097 0.00041 0.00041 -0.00128 164 4XY 0.00019 -0.00058 -0.00076 -0.00008 0.00081 165 4XZ -0.00008 -0.00005 -0.00071 0.00015 0.00032 166 4YZ -0.00012 0.00081 0.00033 -0.00029 -0.00123 167 19 H 1S 0.00263 -0.00399 -0.00816 -0.00124 -0.00093 168 2S -0.00088 0.00101 0.01237 -0.00327 0.00551 169 20 H 1S -0.00133 0.00171 0.00370 0.00121 0.00096 170 2S -0.00255 0.00441 0.00851 0.00595 -0.00209 171 21 O 1S 0.00050 -0.00095 0.00022 -0.00021 0.00099 172 2S -0.00051 0.00129 0.00071 0.00128 0.00010 173 2PX 0.00401 -0.00756 0.00460 0.00150 0.00983 174 2PY -0.00083 0.00185 0.00437 0.00437 0.00090 175 2PZ -0.00484 0.00964 0.00319 0.00207 -0.00685 176 3S -0.00476 0.00890 -0.00468 -0.00258 -0.01721 177 3PX 0.00426 -0.00889 0.00504 0.00062 0.01337 178 3PY 0.00002 0.00098 0.00516 0.00466 0.00306 179 3PZ -0.00459 0.00786 0.00273 0.00307 -0.00531 180 4XX 0.00047 -0.00037 0.00112 0.00001 0.00115 181 4YY 0.00027 -0.00032 0.00009 0.00005 0.00088 182 4ZZ 0.00023 0.00011 0.00004 0.00034 0.00014 183 4XY -0.00013 0.00025 -0.00019 0.00006 -0.00049 184 4XZ -0.00004 0.00003 -0.00029 0.00008 -0.00005 185 4YZ 0.00013 -0.00003 0.00007 -0.00021 -0.00006 186 22 H 1S -0.00121 0.00054 -0.00087 0.00170 -0.00048 187 2S -0.00249 0.00139 -0.00696 0.00922 0.00110 188 23 H 1S 0.00022 0.00145 0.00049 -0.00211 -0.00311 189 2S -0.00026 0.00686 0.00349 0.00047 -0.01543 51 52 53 54 55 51 3S 0.29973 52 3PX 0.00245 0.08952 53 3PY 0.00436 -0.00268 0.08397 54 3PZ -0.00261 0.00666 -0.00962 0.09196 55 4XX -0.00010 0.00512 -0.00453 0.00525 0.00118 56 4YY -0.00537 -0.00015 0.00608 -0.00100 -0.00036 57 4ZZ -0.00070 -0.00464 -0.00345 -0.00209 -0.00016 58 4XY -0.00101 -0.00711 -0.00021 -0.00018 -0.00038 59 4XZ -0.00188 0.00667 0.00038 -0.00520 0.00022 60 4YZ -0.00259 -0.00015 0.00089 -0.00596 -0.00041 61 5 C 1S 0.00711 0.00085 -0.01350 0.00380 0.00216 62 2S 0.00810 -0.00217 0.04062 -0.01062 -0.00521 63 2PX -0.00094 -0.00598 -0.00148 -0.00033 -0.00018 64 2PY -0.12751 -0.00085 -0.14545 -0.00125 0.00742 65 2PZ -0.00398 -0.00207 0.01645 -0.00580 0.00047 66 3S -0.02985 -0.00081 0.03372 -0.01158 -0.00463 67 3PX -0.00080 -0.00681 0.00036 -0.00323 -0.00049 68 3PY -0.03371 -0.00036 -0.06395 -0.00879 0.00309 69 3PZ -0.01158 -0.00325 0.00878 -0.00784 -0.00035 70 4XX -0.00463 -0.00048 -0.00309 -0.00035 0.00015 71 4YY 0.01315 -0.00012 0.00455 0.00081 -0.00015 72 4ZZ -0.00632 0.00076 -0.00447 0.00072 0.00029 73 4XY -0.00030 -0.00567 -0.00012 -0.00026 -0.00033 74 4XZ 0.00109 -0.00056 -0.00065 0.00033 -0.00003 75 4YZ -0.00037 0.00013 0.00029 -0.00533 -0.00032 76 6 C 1S -0.00402 0.00051 0.00566 0.00104 -0.00041 77 2S -0.01079 0.00436 -0.01790 0.00712 0.00107 78 2PX -0.03954 0.00674 -0.00683 0.00968 0.00144 79 2PY 0.07529 -0.00924 0.05113 -0.00259 -0.00084 80 2PZ -0.00553 0.00085 -0.02278 0.01825 0.00019 81 3S -0.00890 0.00656 -0.01693 -0.00622 0.00055 82 3PX -0.03469 0.00148 -0.00937 0.01049 0.00168 83 3PY 0.02661 -0.00233 0.01654 0.01216 0.00079 84 3PZ 0.00689 -0.00251 -0.01244 0.01601 0.00030 85 4XX -0.00152 0.00028 -0.00057 0.00117 0.00014 86 4YY 0.00537 -0.00065 0.00561 0.00009 -0.00023 87 4ZZ -0.00303 0.00022 -0.00317 -0.00049 0.00007 88 4XY -0.00020 -0.00026 -0.00004 0.00015 0.00005 89 4XZ -0.00004 -0.00073 -0.00108 -0.00081 -0.00006 90 4YZ -0.00257 0.00023 -0.00320 0.00057 0.00022 91 7 H 1S -0.06134 0.00467 0.00682 0.02343 -0.00169 92 2S -0.06555 0.00746 0.01815 0.03476 -0.00054 93 8 H 1S 0.04075 -0.00350 -0.01162 -0.02868 -0.00124 94 2S 0.04801 -0.01054 -0.01451 -0.04380 -0.00279 95 9 H 1S 0.00320 0.00141 -0.00077 -0.00107 0.00043 96 2S -0.00158 0.00407 -0.00134 0.00477 0.00114 97 10 H 1S 0.04579 -0.00449 0.03711 0.00008 -0.00079 98 2S 0.05054 -0.00655 0.04865 -0.00616 -0.00232 99 11 H 1S -0.03093 0.00986 -0.01164 -0.01298 0.00041 100 2S -0.02878 0.01931 -0.01969 -0.01250 0.00190 101 12 H 1S -0.02340 -0.01553 -0.01810 -0.00807 -0.00097 102 2S -0.00921 -0.02371 -0.02507 -0.00410 -0.00070 103 13 H 1S 0.08950 -0.07945 -0.04326 0.08449 0.00246 104 2S 0.01722 -0.07430 -0.03595 0.07347 0.00144 105 14 H 1S 0.08407 0.11433 -0.04008 0.03891 0.01171 106 2S -0.00290 0.09568 -0.02896 0.02327 0.01090 107 15 C 1S 0.00334 0.00584 0.00265 -0.00412 -0.00046 108 2S -0.00886 -0.00586 -0.00095 0.00855 0.00059 109 2PX 0.01015 0.01369 -0.00637 -0.00666 0.00160 110 2PY -0.00581 0.00731 0.00528 0.00234 -0.00001 111 2PZ -0.00607 0.00550 0.00774 0.01771 -0.00172 112 3S 0.00949 -0.00583 -0.00071 -0.00381 -0.00020 113 3PX 0.00935 0.01286 -0.00419 -0.01575 0.00069 114 3PY 0.01674 0.00519 0.00201 -0.01227 -0.00026 115 3PZ 0.00289 -0.00183 0.00396 0.00423 -0.00158 116 4XX 0.00243 0.00189 -0.00121 0.00315 -0.00016 117 4YY -0.00194 -0.00060 0.00044 -0.00011 0.00005 118 4ZZ 0.00084 -0.00066 0.00106 -0.00341 0.00003 119 4XY 0.00242 -0.00083 0.00057 -0.00082 -0.00009 120 4XZ -0.00158 -0.00032 0.00007 0.00051 0.00018 121 4YZ -0.00102 0.00011 -0.00085 0.00081 0.00013 122 16 O 1S 0.01102 0.00319 -0.00238 0.00040 0.00000 123 2S -0.02541 -0.00691 0.00383 0.00084 0.00006 124 2PX 0.01739 0.01448 -0.01951 0.03062 -0.00174 125 2PY 0.02973 0.01736 -0.00825 0.01333 0.00042 126 2PZ -0.02446 -0.03555 0.03443 -0.05849 0.00088 127 3S -0.03649 -0.01580 0.00654 0.00426 0.00011 128 3PX 0.01098 0.01125 -0.01425 0.02323 -0.00141 129 3PY 0.01719 0.00956 -0.00577 0.01113 0.00034 130 3PZ -0.01680 -0.02407 0.02351 -0.04383 0.00078 131 4XX -0.00053 -0.00054 0.00070 -0.00059 -0.00006 132 4YY 0.00119 0.00055 -0.00030 0.00060 -0.00003 133 4ZZ 0.00008 0.00061 -0.00056 -0.00012 0.00005 134 4XY 0.00054 0.00021 -0.00084 0.00072 -0.00009 135 4XZ -0.00107 -0.00100 -0.00006 0.00054 -0.00002 136 4YZ -0.00148 -0.00170 0.00150 -0.00231 0.00001 137 17 C 1S 0.00315 0.00156 -0.00072 -0.00124 -0.00008 138 2S -0.00342 -0.00384 0.00122 0.00028 -0.00015 139 2PX -0.00036 0.00200 0.00103 -0.00144 -0.00005 140 2PY -0.00627 0.00182 -0.00065 0.00032 0.00016 141 2PZ -0.01894 -0.01106 0.00569 0.00130 -0.00021 142 3S -0.00243 -0.00527 0.00125 -0.00007 -0.00046 143 3PX -0.00458 -0.00347 -0.00255 0.00192 -0.00024 144 3PY -0.00326 0.00046 -0.00032 0.00205 -0.00010 145 3PZ -0.00727 -0.01114 0.00627 -0.00753 -0.00035 146 4XX 0.00115 0.00001 0.00058 -0.00164 0.00007 147 4YY -0.00038 0.00001 0.00027 -0.00041 -0.00002 148 4ZZ -0.00062 0.00020 -0.00080 0.00195 -0.00004 149 4XY -0.00107 -0.00020 0.00084 -0.00076 0.00008 150 4XZ 0.00065 -0.00006 -0.00032 0.00052 -0.00003 151 4YZ 0.00180 0.00112 -0.00110 0.00181 -0.00007 152 18 C 1S 0.00604 -0.00258 -0.00138 -0.00199 -0.00022 153 2S -0.01057 0.00155 0.00208 0.00236 0.00045 154 2PX 0.04476 -0.01674 0.00890 -0.02023 -0.00135 155 2PY 0.01353 0.00261 -0.00201 -0.00120 -0.00025 156 2PZ -0.03676 0.00560 -0.01049 0.01452 0.00121 157 3S -0.05197 0.00690 -0.00401 0.02699 0.00190 158 3PX 0.02563 -0.01262 0.00947 -0.00771 -0.00126 159 3PY 0.00855 0.00651 -0.00032 -0.00281 0.00021 160 3PZ -0.03310 0.00748 -0.00451 0.01804 0.00144 161 4XX -0.00071 -0.00062 -0.00059 -0.00042 0.00000 162 4YY 0.00020 0.00016 0.00068 0.00073 0.00000 163 4ZZ 0.00187 0.00025 -0.00001 -0.00088 -0.00003 164 4XY 0.00001 -0.00075 0.00019 0.00038 -0.00010 165 4XZ 0.00192 -0.00081 0.00041 -0.00036 -0.00005 166 4YZ -0.00002 -0.00038 -0.00055 -0.00082 0.00009 167 19 H 1S -0.01223 -0.00314 -0.00011 0.00733 0.00000 168 2S -0.00779 0.00796 -0.00469 0.01734 0.00030 169 20 H 1S 0.00413 0.00076 0.00204 -0.00606 0.00015 170 2S 0.00764 0.00135 0.00578 -0.01265 0.00038 171 21 O 1S -0.00332 0.00045 -0.00080 0.00172 0.00008 172 2S 0.01033 -0.00002 0.00290 -0.00395 -0.00027 173 2PX -0.02828 0.00430 0.00547 0.00542 0.00036 174 2PY -0.00053 0.01129 0.00285 0.00823 0.00012 175 2PZ 0.01534 0.01286 -0.00572 0.00174 -0.00001 176 3S 0.01657 -0.00330 0.00199 -0.01489 -0.00070 177 3PX -0.02590 0.00337 0.00407 0.00690 0.00060 178 3PY -0.00019 0.00922 0.00203 0.00753 0.00009 179 3PZ 0.01563 0.00802 -0.00285 0.00044 -0.00012 180 4XX -0.00108 0.00082 -0.00012 0.00069 0.00007 181 4YY 0.00010 -0.00026 0.00002 0.00025 0.00003 182 4ZZ 0.00049 -0.00008 0.00027 0.00035 -0.00004 183 4XY 0.00072 -0.00023 -0.00018 -0.00030 -0.00001 184 4XZ 0.00040 -0.00022 0.00028 -0.00015 -0.00001 185 4YZ -0.00008 -0.00051 0.00011 -0.00033 0.00000 186 22 H 1S 0.01368 0.00206 0.00441 -0.00104 -0.00045 187 2S 0.01977 -0.00143 0.00667 -0.00084 -0.00092 188 23 H 1S -0.00310 -0.00941 -0.00409 -0.00718 0.00106 189 2S 0.00276 -0.00612 -0.00227 -0.01608 0.00076 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00034 0.00106 58 4XY 0.00003 0.00036 0.00092 59 4XZ 0.00004 -0.00031 -0.00051 0.00128 60 4YZ 0.00023 0.00018 0.00002 0.00041 0.00090 61 5 C 1S -0.00696 0.00218 0.00000 -0.00007 -0.00026 62 2S 0.01203 -0.00498 0.00001 0.00011 0.00015 63 2PX -0.00034 0.00064 0.01184 -0.00060 -0.00042 64 2PY -0.00833 0.00846 0.00041 0.00064 0.00036 65 2PZ 0.00035 0.00092 -0.00029 0.00063 0.01073 66 3S 0.01315 -0.00633 0.00030 0.00109 0.00037 67 3PX -0.00012 0.00076 0.00567 -0.00056 -0.00013 68 3PY -0.00455 0.00447 -0.00012 0.00065 0.00028 69 3PZ 0.00080 0.00072 0.00026 0.00033 0.00533 70 4XX -0.00015 0.00029 0.00033 -0.00003 0.00032 71 4YY -0.00008 -0.00019 -0.00003 -0.00012 -0.00010 72 4ZZ -0.00019 0.00014 -0.00028 0.00007 -0.00017 73 4XY 0.00003 0.00028 0.00087 -0.00043 -0.00004 74 4XZ -0.00012 0.00007 0.00043 -0.00011 -0.00036 75 4YZ 0.00010 0.00017 -0.00004 0.00036 0.00064 76 6 C 1S -0.00061 0.00017 0.00031 -0.00007 0.00156 77 2S 0.00090 -0.00083 -0.00058 -0.00007 -0.00352 78 2PX 0.00251 -0.00254 0.00061 0.00204 -0.00250 79 2PY -0.00210 0.00141 0.00065 -0.00060 0.00466 80 2PZ 0.00063 0.00067 -0.00298 -0.00219 -0.00737 81 3S 0.00073 -0.00051 -0.00081 0.00023 -0.00200 82 3PX 0.00137 -0.00199 0.00080 0.00168 -0.00125 83 3PY -0.00057 -0.00059 0.00008 -0.00058 0.00038 84 3PZ -0.00115 0.00129 -0.00092 -0.00221 -0.00351 85 4XX -0.00022 0.00010 0.00018 -0.00011 0.00005 86 4YY 0.00008 -0.00010 0.00002 -0.00004 0.00018 87 4ZZ 0.00022 -0.00005 -0.00016 0.00006 -0.00001 88 4XY -0.00008 0.00001 -0.00002 0.00001 0.00014 89 4XZ 0.00008 0.00002 0.00031 0.00000 -0.00009 90 4YZ -0.00034 0.00021 0.00008 -0.00002 0.00020 91 7 H 1S 0.00661 -0.00180 0.00108 -0.00100 0.00493 92 2S 0.00732 -0.00464 0.00046 -0.00155 0.00213 93 8 H 1S 0.00002 -0.00009 0.00036 -0.00153 0.00076 94 2S -0.00024 0.00105 0.00087 -0.00195 0.00189 95 9 H 1S -0.00012 0.00021 -0.00015 0.00059 -0.00111 96 2S -0.00042 0.00009 -0.00064 0.00126 -0.00261 97 10 H 1S -0.00015 -0.00013 0.00028 -0.00015 0.00195 98 2S 0.00022 0.00025 0.00031 -0.00030 0.00306 99 11 H 1S 0.00267 -0.00011 -0.00578 0.00211 0.00565 100 2S -0.00045 0.00060 -0.00596 0.00299 0.00522 101 12 H 1S 0.00184 0.00158 0.00785 -0.00091 0.00187 102 2S -0.00150 0.00327 0.00762 -0.00207 0.00153 103 13 H 1S -0.00561 0.00353 0.00686 -0.01291 -0.00734 104 2S -0.00419 0.00437 0.00689 -0.01241 -0.00649 105 14 H 1S -0.00521 -0.00647 -0.00961 0.00734 -0.00334 106 2S -0.00318 -0.00636 -0.00876 0.00844 -0.00219 107 15 C 1S -0.00003 -0.00090 -0.00010 0.00080 0.00001 108 2S -0.00036 0.00063 0.00040 -0.00173 -0.00028 109 2PX 0.00259 -0.00545 -0.00005 0.00600 0.00085 110 2PY 0.00098 -0.00142 0.00009 0.00091 0.00031 111 2PZ -0.00268 0.00478 -0.00001 -0.00695 -0.00090 112 3S -0.00232 0.00271 0.00039 -0.00120 0.00146 113 3PX 0.00185 -0.00364 -0.00075 0.00547 0.00163 114 3PY 0.00005 -0.00076 -0.00047 0.00194 0.00107 115 3PZ -0.00194 0.00350 0.00019 -0.00418 0.00018 116 4XX -0.00008 0.00029 -0.00009 -0.00013 -0.00011 117 4YY 0.00012 -0.00012 0.00002 0.00005 0.00004 118 4ZZ 0.00002 -0.00014 0.00000 0.00012 0.00008 119 4XY 0.00006 0.00003 0.00003 -0.00005 0.00005 120 4XZ 0.00005 -0.00023 0.00006 0.00000 -0.00004 121 4YZ -0.00004 -0.00001 0.00000 0.00009 -0.00005 122 16 O 1S -0.00008 0.00015 -0.00015 0.00029 0.00002 123 2S 0.00025 -0.00025 0.00040 -0.00071 0.00012 124 2PX -0.00011 0.00240 -0.00070 0.00096 -0.00013 125 2PY -0.00044 -0.00002 0.00011 -0.00043 -0.00033 126 2PZ 0.00066 -0.00208 0.00115 -0.00066 0.00092 127 3S 0.00069 -0.00067 0.00063 -0.00143 -0.00087 128 3PX -0.00042 0.00225 -0.00045 0.00020 0.00011 129 3PY -0.00030 0.00003 0.00015 -0.00064 -0.00044 130 3PZ 0.00072 -0.00203 0.00084 0.00025 0.00092 131 4XX -0.00009 0.00016 0.00002 -0.00021 0.00002 132 4YY 0.00000 0.00004 0.00007 -0.00002 0.00004 133 4ZZ 0.00005 -0.00009 -0.00003 0.00027 0.00005 134 4XY 0.00000 0.00010 -0.00003 0.00007 0.00002 135 4XZ 0.00004 0.00001 0.00008 -0.00006 -0.00002 136 4YZ -0.00002 -0.00001 0.00005 -0.00010 0.00003 137 17 C 1S -0.00001 -0.00016 -0.00018 0.00034 0.00007 138 2S -0.00024 0.00045 0.00028 -0.00069 -0.00008 139 2PX 0.00025 -0.00057 -0.00040 0.00051 0.00009 140 2PY -0.00010 -0.00022 -0.00031 0.00025 -0.00023 141 2PZ 0.00022 0.00029 0.00057 -0.00058 0.00013 142 3S -0.00022 0.00068 0.00025 -0.00089 -0.00008 143 3PX -0.00005 0.00039 -0.00003 -0.00028 0.00000 144 3PY 0.00005 -0.00003 0.00029 -0.00019 -0.00009 145 3PZ 0.00021 -0.00024 0.00027 -0.00030 0.00027 146 4XX -0.00002 -0.00016 -0.00003 0.00003 0.00004 147 4YY 0.00003 -0.00002 -0.00002 0.00003 0.00001 148 4ZZ 0.00001 0.00015 0.00004 -0.00003 -0.00005 149 4XY 0.00004 -0.00008 0.00004 -0.00001 0.00000 150 4XZ 0.00001 0.00005 0.00002 -0.00004 -0.00001 151 4YZ -0.00004 0.00007 -0.00002 -0.00001 0.00002 152 18 C 1S 0.00000 0.00015 -0.00010 0.00016 0.00021 153 2S -0.00001 -0.00013 -0.00001 -0.00013 0.00011 154 2PX 0.00089 -0.00055 0.00051 0.00111 0.00047 155 2PY -0.00114 0.00129 -0.00052 -0.00047 -0.00036 156 2PZ -0.00078 0.00068 -0.00031 -0.00096 -0.00016 157 3S 0.00052 -0.00067 -0.00005 -0.00172 -0.00187 158 3PX 0.00072 0.00002 0.00098 -0.00035 -0.00063 159 3PY -0.00112 0.00072 -0.00058 0.00062 0.00080 160 3PZ -0.00035 0.00002 -0.00032 -0.00074 -0.00095 161 4XX 0.00007 0.00004 0.00006 0.00007 -0.00001 162 4YY -0.00001 0.00000 0.00001 -0.00007 0.00002 163 4ZZ -0.00003 -0.00007 -0.00003 0.00009 -0.00002 164 4XY -0.00012 0.00028 -0.00001 -0.00030 -0.00007 165 4XZ -0.00008 0.00009 -0.00004 -0.00009 0.00006 166 4YZ 0.00013 -0.00024 0.00000 0.00033 0.00008 167 19 H 1S -0.00008 0.00067 0.00044 -0.00052 -0.00015 168 2S -0.00003 0.00083 0.00022 -0.00011 -0.00045 169 20 H 1S 0.00002 -0.00071 -0.00025 0.00033 0.00014 170 2S 0.00024 -0.00155 -0.00032 0.00092 0.00033 171 21 O 1S -0.00002 -0.00004 0.00024 -0.00011 -0.00017 172 2S -0.00008 0.00005 -0.00059 0.00019 0.00017 173 2PX 0.00094 0.00021 0.00072 -0.00023 -0.00090 174 2PY 0.00039 -0.00079 -0.00027 0.00035 0.00018 175 2PZ -0.00072 -0.00165 -0.00121 0.00095 0.00084 176 3S 0.00013 -0.00022 -0.00094 0.00105 0.00136 177 3PX 0.00057 0.00019 0.00049 -0.00035 -0.00090 178 3PY 0.00034 -0.00060 -0.00011 0.00013 -0.00013 179 3PZ -0.00043 -0.00118 -0.00089 0.00071 0.00052 180 4XX -0.00005 -0.00003 -0.00006 -0.00001 -0.00004 181 4YY -0.00004 0.00004 -0.00001 -0.00006 -0.00005 182 4ZZ 0.00000 0.00005 0.00004 -0.00005 -0.00007 183 4XY -0.00002 -0.00002 -0.00001 0.00001 0.00005 184 4XZ -0.00001 0.00002 -0.00005 -0.00001 0.00001 185 4YZ 0.00006 0.00001 0.00006 0.00003 -0.00001 186 22 H 1S -0.00051 0.00060 -0.00016 -0.00061 -0.00023 187 2S -0.00037 0.00075 0.00001 -0.00125 -0.00066 188 23 H 1S 0.00039 -0.00093 0.00017 0.00145 0.00019 189 2S 0.00075 -0.00171 -0.00008 0.00231 0.00071 61 62 63 64 65 61 5 C 1S 2.05103 62 2S -0.05344 0.30658 63 2PX -0.00098 0.00068 0.40828 64 2PY -0.00124 -0.00049 0.00484 0.38422 65 2PZ -0.00245 0.00006 -0.00260 0.00452 0.38878 66 3S -0.18685 0.28117 -0.00285 -0.00539 -0.02251 67 3PX -0.00302 0.00502 0.18885 0.00461 -0.00018 68 3PY 0.00048 0.00275 -0.00020 0.17200 0.01101 69 3PZ -0.00204 0.01040 0.00763 0.00752 0.17908 70 4XX -0.01778 -0.00010 0.01102 0.01050 0.01141 71 4YY -0.01537 -0.00534 -0.00003 -0.01545 -0.00083 72 4ZZ -0.01624 -0.00354 -0.01016 0.00874 -0.00588 73 4XY -0.00041 0.00075 0.01498 -0.00013 -0.00050 74 4XZ 0.00043 -0.00098 0.01466 0.00049 -0.01179 75 4YZ -0.00139 0.00261 -0.00009 0.00033 0.01237 76 6 C 1S 0.01270 -0.02437 0.01611 -0.02401 0.06443 77 2S -0.02331 0.04045 -0.03258 0.05055 -0.13791 78 2PX -0.02055 0.04258 0.00573 0.02077 -0.09454 79 2PY 0.02976 -0.05673 0.02543 -0.03245 0.12319 80 2PZ -0.05309 0.10943 -0.08317 0.11281 -0.23629 81 3S -0.00212 0.01759 -0.03074 0.03599 -0.10753 82 3PX -0.00405 0.01143 0.00295 0.00795 -0.03874 83 3PY 0.00787 -0.01853 0.00055 -0.01325 0.01922 84 3PZ -0.00610 0.02445 -0.01889 0.05286 -0.09338 85 4XX 0.00174 -0.00418 0.00691 -0.00068 0.00573 86 4YY 0.00160 -0.00340 0.00076 -0.00957 0.00335 87 4ZZ -0.00514 0.00883 -0.00552 0.00784 0.00083 88 4XY 0.00142 -0.00264 -0.00083 0.00039 0.00417 89 4XZ -0.00202 0.00374 0.00934 0.00271 -0.00372 90 4YZ 0.00343 -0.00672 0.00319 0.00449 0.00867 91 7 H 1S -0.00723 0.01486 -0.00171 -0.03615 -0.00436 92 2S -0.00942 0.01986 -0.00521 -0.06071 -0.02129 93 8 H 1S -0.00079 0.00112 0.00022 -0.00117 -0.00254 94 2S -0.00011 -0.00107 0.00400 -0.00090 0.00657 95 9 H 1S -0.00687 0.01513 -0.00999 0.01081 -0.03280 96 2S -0.00863 0.02059 -0.02460 0.01639 -0.06471 97 10 H 1S 0.01132 -0.02324 0.00612 -0.03139 0.03098 98 2S 0.01371 -0.02617 0.01346 -0.06028 0.06516 99 11 H 1S -0.05193 0.10013 -0.17752 0.08180 0.17886 100 2S -0.00708 0.02107 -0.16327 0.06845 0.16097 101 12 H 1S -0.05220 0.10085 0.24298 0.09006 0.06739 102 2S -0.00452 0.01854 0.21220 0.07564 0.05651 103 13 H 1S 0.00824 -0.01972 0.01898 0.02709 -0.01641 104 2S 0.00990 -0.02047 0.03668 0.05280 -0.02342 105 14 H 1S 0.00795 -0.02052 -0.02251 0.02887 -0.00289 106 2S 0.00877 -0.01911 -0.04434 0.05318 -0.00166 107 15 C 1S -0.00163 0.00392 -0.00048 -0.00148 -0.00540 108 2S 0.00283 -0.00515 0.00013 0.00171 0.00694 109 2PX -0.00761 0.01591 -0.00893 -0.01077 -0.02399 110 2PY 0.00024 0.00165 -0.00325 -0.00474 0.00201 111 2PZ 0.00723 -0.01447 0.00566 0.00873 0.01935 112 3S 0.00802 -0.02610 0.00695 0.00615 0.05483 113 3PX -0.00444 0.00681 -0.01385 -0.01447 -0.00770 114 3PY -0.00038 -0.00281 -0.00972 -0.00609 0.01261 115 3PZ 0.00571 -0.01612 0.00704 0.00188 0.02836 116 4XX 0.00002 0.00012 -0.00015 0.00063 -0.00043 117 4YY -0.00009 0.00009 -0.00035 -0.00079 0.00067 118 4ZZ -0.00049 0.00097 0.00041 -0.00041 -0.00128 119 4XY -0.00019 0.00058 0.00076 -0.00008 -0.00081 120 4XZ -0.00008 -0.00005 -0.00071 -0.00015 0.00032 121 4YZ 0.00012 -0.00081 -0.00033 -0.00029 0.00123 122 16 O 1S 0.00050 -0.00095 0.00021 0.00021 0.00099 123 2S -0.00051 0.00129 0.00071 -0.00128 0.00010 124 2PX 0.00401 -0.00756 0.00460 -0.00150 0.00984 125 2PY 0.00083 -0.00185 -0.00437 0.00437 -0.00090 126 2PZ -0.00484 0.00965 0.00319 -0.00207 -0.00686 127 3S -0.00476 0.00890 -0.00466 0.00259 -0.01722 128 3PX 0.00426 -0.00890 0.00503 -0.00062 0.01338 129 3PY -0.00002 -0.00098 -0.00516 0.00466 -0.00306 130 3PZ -0.00459 0.00787 0.00272 -0.00307 -0.00532 131 4XX 0.00047 -0.00037 0.00112 -0.00001 0.00115 132 4YY 0.00027 -0.00032 0.00009 -0.00005 0.00088 133 4ZZ 0.00023 0.00011 0.00004 -0.00034 0.00014 134 4XY 0.00013 -0.00025 0.00019 0.00006 0.00050 135 4XZ -0.00004 0.00003 -0.00029 -0.00008 -0.00005 136 4YZ -0.00013 0.00003 -0.00007 -0.00021 0.00006 137 17 C 1S -0.00081 0.00135 0.00374 0.00011 0.00055 138 2S 0.00178 -0.00413 -0.01046 0.00054 -0.00091 139 2PX -0.00161 0.00369 0.00642 -0.00193 0.00245 140 2PY -0.00015 0.00017 -0.00276 0.00019 -0.00371 141 2PZ 0.00324 -0.00473 -0.02057 -0.00508 -0.00501 142 3S 0.00372 -0.00425 -0.01295 -0.00120 -0.00310 143 3PX 0.00056 -0.00216 -0.00848 0.00455 0.00157 144 3PY -0.00121 0.00177 0.00456 0.00083 -0.00194 145 3PZ 0.00242 -0.00313 -0.02040 -0.00619 -0.00640 146 4XX -0.00035 0.00008 0.00052 -0.00042 0.00005 147 4YY -0.00006 0.00021 0.00021 -0.00024 -0.00017 148 4ZZ 0.00017 -0.00017 -0.00029 0.00042 -0.00017 149 4XY -0.00016 0.00063 0.00013 0.00017 -0.00025 150 4XZ 0.00009 -0.00012 -0.00065 0.00003 0.00006 151 4YZ 0.00032 -0.00076 -0.00026 -0.00023 0.00053 152 18 C 1S -0.00166 0.00185 0.00288 -0.00055 -0.00238 153 2S 0.00244 -0.00649 -0.00760 -0.00140 0.01265 154 2PX -0.00587 0.01460 0.01481 -0.00244 -0.02123 155 2PY 0.00085 -0.00282 -0.00314 0.00404 -0.00086 156 2PZ 0.00610 -0.01914 -0.01323 -0.00217 0.02403 157 3S 0.00491 0.00004 -0.00757 0.01122 -0.01938 158 3PX -0.00520 0.01675 0.02351 -0.00141 -0.03713 159 3PY 0.00185 -0.01205 -0.00655 -0.00015 0.02657 160 3PZ 0.00683 -0.00829 -0.01179 0.00045 0.00351 161 4XX -0.00059 0.00046 0.00114 0.00007 0.00040 162 4YY 0.00007 -0.00044 -0.00011 -0.00061 0.00112 163 4ZZ -0.00069 0.00056 0.00023 -0.00037 -0.00266 164 4XY 0.00029 -0.00033 0.00022 0.00063 0.00040 165 4XZ 0.00065 -0.00111 -0.00115 -0.00017 0.00260 166 4YZ -0.00017 0.00026 -0.00068 -0.00044 -0.00082 167 19 H 1S 0.00263 -0.00398 -0.00815 0.00124 -0.00093 168 2S -0.00088 0.00101 0.01237 0.00326 0.00552 169 20 H 1S -0.00133 0.00171 0.00369 -0.00121 0.00096 170 2S -0.00255 0.00440 0.00850 -0.00595 -0.00210 171 21 O 1S -0.00097 0.00159 0.00536 0.00166 -0.00225 172 2S 0.00296 -0.00408 -0.01249 -0.00437 0.00251 173 2PX -0.00522 0.01658 0.02011 0.00700 -0.00936 174 2PY 0.00080 0.00169 -0.00514 -0.00554 -0.00174 175 2PZ 0.00475 -0.01431 -0.02824 -0.01084 -0.00318 176 3S 0.00117 -0.00631 -0.02769 -0.00662 0.02082 177 3PX -0.00237 0.00986 0.01327 0.00555 -0.00814 178 3PY 0.00025 0.00306 0.00113 -0.00427 -0.00708 179 3PZ 0.00260 -0.00813 -0.01851 -0.00752 -0.00701 180 4XX 0.00037 -0.00078 -0.00055 -0.00045 0.00006 181 4YY 0.00027 -0.00068 -0.00066 -0.00006 -0.00031 182 4ZZ -0.00009 0.00068 0.00160 0.00026 -0.00159 183 4XY 0.00016 -0.00072 -0.00057 -0.00050 0.00086 184 4XZ 0.00039 -0.00067 -0.00212 -0.00041 0.00058 185 4YZ -0.00036 0.00080 0.00162 0.00053 0.00018 186 22 H 1S 0.00022 0.00145 0.00050 0.00212 -0.00313 187 2S -0.00026 0.00686 0.00350 -0.00046 -0.01546 188 23 H 1S -0.00121 0.00053 -0.00086 -0.00170 -0.00048 189 2S -0.00249 0.00139 -0.00696 -0.00923 0.00109 66 67 68 69 70 66 3S 0.29974 67 3PX 0.00244 0.08951 68 3PY -0.00436 0.00267 0.08397 69 3PZ -0.00262 0.00665 0.00962 0.09196 70 4XX -0.00010 0.00511 0.00453 0.00526 0.00118 71 4YY -0.00537 -0.00015 -0.00608 -0.00101 -0.00036 72 4ZZ -0.00070 -0.00464 0.00345 -0.00209 -0.00016 73 4XY 0.00101 0.00710 -0.00021 0.00018 0.00038 74 4XZ -0.00188 0.00668 -0.00037 -0.00520 0.00022 75 4YZ 0.00258 0.00015 0.00089 0.00596 0.00041 76 6 C 1S 0.00632 0.00243 -0.00727 0.01104 0.00189 77 2S 0.02102 -0.01302 0.01368 -0.04265 -0.00440 78 2PX 0.08129 0.00481 0.01629 -0.03226 -0.00723 79 2PY -0.10647 0.01309 0.00146 0.05385 0.00163 80 2PZ 0.09424 -0.03811 0.04924 -0.12042 -0.00424 81 3S 0.00010 -0.00751 0.01284 -0.01529 -0.00481 82 3PX 0.04022 0.00120 0.00359 -0.01149 -0.00385 83 3PY -0.03010 -0.00236 -0.00560 -0.00072 0.00011 84 3PZ 0.00612 -0.01003 0.02108 -0.05337 -0.00012 85 4XX -0.00363 0.00294 -0.00104 0.00125 0.00053 86 4YY -0.00667 0.00048 -0.00358 0.00224 -0.00030 87 4ZZ 0.01156 -0.00249 0.00396 0.00000 0.00006 88 4XY -0.00427 -0.00052 -0.00017 0.00233 0.00018 89 4XZ 0.00374 0.00452 0.00108 -0.00131 0.00030 90 4YZ -0.00652 0.00142 0.00192 0.00442 0.00042 91 7 H 1S 0.04579 -0.00448 -0.03711 0.00006 -0.00079 92 2S 0.05053 -0.00654 -0.04866 -0.00618 -0.00232 93 8 H 1S 0.00319 0.00141 0.00077 -0.00106 0.00043 94 2S -0.00159 0.00407 0.00134 0.00478 0.00114 95 9 H 1S 0.04074 -0.00349 0.01163 -0.02868 -0.00124 96 2S 0.04800 -0.01052 0.01453 -0.04379 -0.00279 97 10 H 1S -0.06133 0.00466 -0.00683 0.02343 -0.00169 98 2S -0.06555 0.00744 -0.01815 0.03475 -0.00053 99 11 H 1S 0.08950 -0.07949 0.04324 0.08447 0.00247 100 2S 0.01721 -0.07433 0.03593 0.07345 0.00145 101 12 H 1S 0.08408 0.11431 0.04007 0.03897 0.01171 102 2S -0.00289 0.09567 0.02896 0.02332 0.01089 103 13 H 1S -0.03095 0.00987 0.01164 -0.01297 0.00040 104 2S -0.02880 0.01930 0.01970 -0.01249 0.00189 105 14 H 1S -0.02338 -0.01554 0.01810 -0.00808 -0.00097 106 2S -0.00918 -0.02373 0.02508 -0.00410 -0.00069 107 15 C 1S 0.00604 -0.00258 0.00138 -0.00199 -0.00022 108 2S -0.01058 0.00155 -0.00209 0.00235 0.00045 109 2PX 0.04481 -0.01675 -0.00889 -0.02026 -0.00135 110 2PY -0.01357 -0.00261 -0.00200 0.00121 0.00025 111 2PZ -0.03683 0.00561 0.01049 0.01455 0.00121 112 3S -0.05199 0.00688 0.00400 0.02700 0.00191 113 3PX 0.02567 -0.01262 -0.00947 -0.00773 -0.00126 114 3PY -0.00854 -0.00651 -0.00033 0.00281 -0.00021 115 3PZ -0.03315 0.00748 0.00451 0.01806 0.00144 116 4XX -0.00071 -0.00061 0.00059 -0.00042 0.00000 117 4YY 0.00020 0.00016 -0.00068 0.00073 0.00000 118 4ZZ 0.00188 0.00024 0.00000 -0.00088 -0.00003 119 4XY -0.00001 0.00075 0.00019 -0.00038 0.00010 120 4XZ 0.00192 -0.00081 -0.00041 -0.00036 -0.00005 121 4YZ 0.00002 0.00038 -0.00055 0.00082 -0.00008 122 16 O 1S -0.00332 0.00045 0.00080 0.00172 0.00008 123 2S 0.01033 -0.00002 -0.00290 -0.00395 -0.00027 124 2PX -0.02833 0.00430 -0.00547 0.00543 0.00036 125 2PY 0.00055 -0.01130 0.00286 -0.00825 -0.00012 126 2PZ 0.01537 0.01285 0.00571 0.00173 -0.00001 127 3S 0.01656 -0.00328 -0.00198 -0.01488 -0.00070 128 3PX -0.02594 0.00337 -0.00407 0.00691 0.00060 129 3PY 0.00020 -0.00922 0.00203 -0.00754 -0.00009 130 3PZ 0.01566 0.00801 0.00284 0.00043 -0.00013 131 4XX -0.00108 0.00082 0.00012 0.00069 0.00007 132 4YY 0.00010 -0.00026 -0.00001 0.00025 0.00003 133 4ZZ 0.00049 -0.00008 -0.00027 0.00035 -0.00004 134 4XY -0.00072 0.00023 -0.00018 0.00030 0.00001 135 4XZ 0.00040 -0.00022 -0.00028 -0.00015 -0.00001 136 4YZ 0.00008 0.00051 0.00011 0.00033 0.00000 137 17 C 1S 0.00315 0.00156 0.00072 -0.00124 -0.00008 138 2S -0.00341 -0.00383 -0.00122 0.00028 -0.00015 139 2PX -0.00037 0.00200 -0.00103 -0.00143 -0.00005 140 2PY 0.00628 -0.00181 -0.00064 -0.00032 -0.00016 141 2PZ -0.01894 -0.01105 -0.00568 0.00130 -0.00021 142 3S -0.00242 -0.00527 -0.00125 -0.00007 -0.00046 143 3PX -0.00459 -0.00346 0.00255 0.00193 -0.00024 144 3PY 0.00326 -0.00045 -0.00032 -0.00204 0.00010 145 3PZ -0.00727 -0.01113 -0.00627 -0.00754 -0.00035 146 4XX 0.00115 0.00001 -0.00058 -0.00164 0.00007 147 4YY -0.00038 0.00001 -0.00027 -0.00041 -0.00002 148 4ZZ -0.00062 0.00020 0.00080 0.00195 -0.00004 149 4XY 0.00107 0.00020 0.00083 0.00076 -0.00008 150 4XZ 0.00065 -0.00006 0.00033 0.00052 -0.00003 151 4YZ -0.00180 -0.00112 -0.00110 -0.00181 0.00007 152 18 C 1S 0.00335 0.00584 -0.00265 -0.00412 -0.00046 153 2S -0.00888 -0.00586 0.00095 0.00855 0.00059 154 2PX 0.01019 0.01367 0.00636 -0.00668 0.00160 155 2PY 0.00587 -0.00731 0.00528 -0.00237 0.00001 156 2PZ -0.00613 0.00551 -0.00774 0.01774 -0.00171 157 3S 0.00944 -0.00583 0.00072 -0.00381 -0.00020 158 3PX 0.00938 0.01286 0.00419 -0.01576 0.00069 159 3PY -0.01674 -0.00520 0.00200 0.01227 0.00026 160 3PZ 0.00284 -0.00182 -0.00395 0.00423 -0.00157 161 4XX 0.00242 0.00189 0.00121 0.00315 -0.00016 162 4YY -0.00194 -0.00059 -0.00043 -0.00011 0.00005 163 4ZZ 0.00085 -0.00066 -0.00106 -0.00342 0.00003 164 4XY -0.00243 0.00083 0.00057 0.00082 0.00009 165 4XZ -0.00158 -0.00032 -0.00008 0.00051 0.00018 166 4YZ 0.00103 -0.00011 -0.00085 -0.00081 -0.00013 167 19 H 1S -0.01224 -0.00314 0.00012 0.00734 0.00000 168 2S -0.00782 0.00795 0.00470 0.01735 0.00030 169 20 H 1S 0.00414 0.00076 -0.00205 -0.00606 0.00015 170 2S 0.00767 0.00135 -0.00579 -0.01266 0.00038 171 21 O 1S 0.01102 0.00319 0.00238 0.00040 0.00000 172 2S -0.02542 -0.00691 -0.00383 0.00084 0.00006 173 2PX 0.01734 0.01446 0.01951 0.03063 -0.00174 174 2PY -0.02974 -0.01733 -0.00823 -0.01331 -0.00042 175 2PZ -0.02442 -0.03553 -0.03442 -0.05853 0.00088 176 3S -0.03649 -0.01579 -0.00654 0.00427 0.00011 177 3PX 0.01093 0.01123 0.01425 0.02324 -0.00141 178 3PY -0.01719 -0.00954 -0.00576 -0.01112 -0.00034 179 3PZ -0.01677 -0.02405 -0.02350 -0.04386 0.00078 180 4XX -0.00053 -0.00054 -0.00070 -0.00059 -0.00006 181 4YY 0.00119 0.00054 0.00030 0.00060 -0.00003 182 4ZZ 0.00009 0.00061 0.00056 -0.00012 0.00005 183 4XY -0.00054 -0.00021 -0.00084 -0.00072 0.00009 184 4XZ -0.00107 -0.00100 0.00006 0.00054 -0.00002 185 4YZ 0.00148 0.00170 0.00150 0.00231 -0.00001 186 22 H 1S -0.00307 -0.00941 0.00409 -0.00721 0.00106 187 2S 0.00279 -0.00611 0.00227 -0.01612 0.00076 188 23 H 1S 0.01370 0.00206 -0.00441 -0.00105 -0.00044 189 2S 0.01979 -0.00143 -0.00668 -0.00085 -0.00092 71 72 73 74 75 71 4YY 0.00124 72 4ZZ -0.00034 0.00106 73 4XY -0.00003 -0.00036 0.00092 74 4XZ 0.00004 -0.00031 0.00051 0.00128 75 4YZ -0.00023 -0.00018 0.00002 -0.00041 0.00090 76 6 C 1S 0.00078 -0.00456 0.00116 -0.00269 0.00413 77 2S -0.00222 0.00840 -0.00206 0.00551 -0.00774 78 2PX -0.00074 0.00560 0.00153 -0.00797 -0.00366 79 2PY 0.00999 -0.00742 -0.00092 -0.00347 -0.00355 80 2PZ -0.00265 0.00143 -0.00349 0.00551 -0.00854 81 3S -0.00180 0.00898 -0.00210 0.00331 -0.00582 82 3PX -0.00121 0.00417 0.00124 -0.00466 -0.00151 83 3PY 0.00365 -0.00270 -0.00071 -0.00013 -0.00303 84 3PZ -0.00042 -0.00123 -0.00110 0.00483 -0.00416 85 4XX -0.00014 -0.00034 0.00024 0.00015 0.00029 86 4YY 0.00086 -0.00041 -0.00003 -0.00015 -0.00032 87 4ZZ -0.00056 0.00028 -0.00010 -0.00050 0.00034 88 4XY 0.00003 -0.00004 -0.00007 0.00015 0.00002 89 4XZ -0.00018 -0.00017 0.00036 0.00068 -0.00003 90 4YZ -0.00021 0.00012 0.00012 -0.00012 0.00031 91 7 H 1S -0.00015 -0.00013 -0.00028 -0.00015 -0.00195 92 2S 0.00022 0.00025 -0.00031 -0.00030 -0.00306 93 8 H 1S -0.00012 0.00021 0.00015 0.00059 0.00111 94 2S -0.00042 0.00009 0.00064 0.00126 0.00261 95 9 H 1S 0.00002 -0.00009 -0.00036 -0.00153 -0.00076 96 2S -0.00024 0.00105 -0.00086 -0.00195 -0.00189 97 10 H 1S 0.00661 -0.00180 -0.00108 -0.00100 -0.00493 98 2S 0.00732 -0.00464 -0.00046 -0.00155 -0.00212 99 11 H 1S -0.00561 0.00353 -0.00686 -0.01291 0.00734 100 2S -0.00419 0.00436 -0.00689 -0.01242 0.00648 101 12 H 1S -0.00521 -0.00646 0.00960 0.00735 0.00335 102 2S -0.00318 -0.00635 0.00875 0.00845 0.00219 103 13 H 1S 0.00268 -0.00011 0.00577 0.00212 -0.00565 104 2S -0.00044 0.00060 0.00596 0.00299 -0.00522 105 14 H 1S 0.00184 0.00158 -0.00785 -0.00092 -0.00187 106 2S -0.00150 0.00327 -0.00762 -0.00207 -0.00153 107 15 C 1S 0.00000 0.00015 0.00010 0.00016 -0.00021 108 2S -0.00001 -0.00013 0.00001 -0.00013 -0.00011 109 2PX 0.00089 -0.00055 -0.00051 0.00111 -0.00047 110 2PY 0.00114 -0.00130 -0.00052 0.00047 -0.00036 111 2PZ -0.00078 0.00068 0.00031 -0.00095 0.00016 112 3S 0.00052 -0.00067 0.00005 -0.00172 0.00187 113 3PX 0.00072 0.00002 -0.00098 -0.00035 0.00063 114 3PY 0.00113 -0.00072 -0.00058 -0.00062 0.00080 115 3PZ -0.00035 0.00002 0.00032 -0.00074 0.00095 116 4XX 0.00007 0.00004 -0.00006 0.00007 0.00001 117 4YY -0.00001 0.00000 -0.00001 -0.00007 -0.00002 118 4ZZ -0.00003 -0.00007 0.00003 0.00009 0.00002 119 4XY 0.00012 -0.00028 -0.00001 0.00030 -0.00007 120 4XZ -0.00008 0.00009 0.00004 -0.00009 -0.00006 121 4YZ -0.00013 0.00024 0.00000 -0.00033 0.00008 122 16 O 1S -0.00002 -0.00004 -0.00024 -0.00011 0.00017 123 2S -0.00008 0.00005 0.00059 0.00019 -0.00017 124 2PX 0.00094 0.00021 -0.00072 -0.00023 0.00090 125 2PY -0.00039 0.00079 -0.00027 -0.00035 0.00018 126 2PZ -0.00072 -0.00165 0.00121 0.00095 -0.00084 127 3S 0.00013 -0.00022 0.00094 0.00105 -0.00136 128 3PX 0.00057 0.00019 -0.00049 -0.00035 0.00090 129 3PY -0.00034 0.00060 -0.00011 -0.00013 -0.00013 130 3PZ -0.00043 -0.00118 0.00088 0.00072 -0.00052 131 4XX -0.00005 -0.00003 0.00006 -0.00001 0.00004 132 4YY -0.00004 0.00004 0.00001 -0.00006 0.00005 133 4ZZ 0.00000 0.00005 -0.00004 -0.00005 0.00007 134 4XY 0.00002 0.00002 -0.00001 -0.00001 0.00005 135 4XZ -0.00001 0.00002 0.00005 -0.00001 -0.00001 136 4YZ -0.00006 -0.00001 0.00006 -0.00003 -0.00001 137 17 C 1S -0.00001 -0.00016 0.00018 0.00034 -0.00007 138 2S -0.00024 0.00045 -0.00028 -0.00069 0.00007 139 2PX 0.00025 -0.00057 0.00040 0.00051 -0.00009 140 2PY 0.00010 0.00022 -0.00031 -0.00025 -0.00023 141 2PZ 0.00022 0.00029 -0.00057 -0.00058 -0.00013 142 3S -0.00022 0.00068 -0.00025 -0.00089 0.00008 143 3PX -0.00005 0.00039 0.00003 -0.00028 0.00000 144 3PY -0.00005 0.00003 0.00029 0.00019 -0.00009 145 3PZ 0.00021 -0.00024 -0.00027 -0.00030 -0.00027 146 4XX -0.00002 -0.00016 0.00003 0.00003 -0.00004 147 4YY 0.00003 -0.00002 0.00002 0.00003 -0.00001 148 4ZZ 0.00001 0.00015 -0.00004 -0.00003 0.00005 149 4XY -0.00004 0.00008 0.00004 0.00001 0.00000 150 4XZ 0.00001 0.00005 -0.00002 -0.00004 0.00001 151 4YZ 0.00004 -0.00007 -0.00002 0.00001 0.00002 152 18 C 1S -0.00003 -0.00090 0.00010 0.00080 -0.00001 153 2S -0.00036 0.00063 -0.00040 -0.00173 0.00028 154 2PX 0.00260 -0.00545 0.00005 0.00600 -0.00085 155 2PY -0.00098 0.00142 0.00009 -0.00091 0.00031 156 2PZ -0.00268 0.00478 0.00001 -0.00695 0.00090 157 3S -0.00232 0.00271 -0.00039 -0.00120 -0.00146 158 3PX 0.00185 -0.00364 0.00075 0.00547 -0.00163 159 3PY -0.00005 0.00076 -0.00047 -0.00194 0.00107 160 3PZ -0.00194 0.00350 -0.00018 -0.00418 -0.00019 161 4XX -0.00008 0.00029 0.00009 -0.00013 0.00011 162 4YY 0.00012 -0.00012 -0.00002 0.00005 -0.00004 163 4ZZ 0.00002 -0.00014 0.00000 0.00012 -0.00008 164 4XY -0.00006 -0.00003 0.00003 0.00005 0.00005 165 4XZ 0.00005 -0.00023 -0.00006 0.00000 0.00004 166 4YZ 0.00004 0.00001 0.00000 -0.00009 -0.00005 167 19 H 1S -0.00008 0.00067 -0.00044 -0.00052 0.00015 168 2S -0.00003 0.00083 -0.00022 -0.00011 0.00045 169 20 H 1S 0.00002 -0.00071 0.00025 0.00033 -0.00014 170 2S 0.00024 -0.00155 0.00032 0.00092 -0.00033 171 21 O 1S -0.00008 0.00015 0.00015 0.00029 -0.00002 172 2S 0.00025 -0.00026 -0.00040 -0.00071 -0.00012 173 2PX -0.00011 0.00239 0.00070 0.00096 0.00013 174 2PY 0.00044 0.00002 0.00011 0.00043 -0.00033 175 2PZ 0.00066 -0.00208 -0.00115 -0.00066 -0.00092 176 3S 0.00069 -0.00067 -0.00063 -0.00143 0.00087 177 3PX -0.00042 0.00225 0.00044 0.00020 -0.00011 178 3PY 0.00030 -0.00003 0.00015 0.00064 -0.00044 179 3PZ 0.00072 -0.00203 -0.00083 0.00025 -0.00092 180 4XX -0.00009 0.00016 -0.00002 -0.00021 -0.00002 181 4YY 0.00000 0.00004 -0.00007 -0.00002 -0.00004 182 4ZZ 0.00005 -0.00008 0.00003 0.00027 -0.00005 183 4XY 0.00000 -0.00010 -0.00003 -0.00007 0.00003 184 4XZ 0.00004 0.00001 -0.00008 -0.00006 0.00002 185 4YZ 0.00002 0.00001 0.00005 0.00010 0.00003 186 22 H 1S 0.00039 -0.00093 -0.00017 0.00145 -0.00019 187 2S 0.00075 -0.00171 0.00008 0.00232 -0.00071 188 23 H 1S -0.00051 0.00059 0.00016 -0.00061 0.00023 189 2S -0.00037 0.00075 -0.00001 -0.00125 0.00065 76 77 78 79 80 76 6 C 1S 2.05539 77 2S -0.05964 0.32425 78 2PX 0.00414 -0.01119 0.36207 79 2PY -0.00258 -0.00172 0.02589 0.40928 80 2PZ 0.00103 0.00608 0.04104 -0.00840 0.38250 81 3S -0.20722 0.29460 0.02451 0.00120 -0.04150 82 3PX -0.00600 0.00898 0.19051 -0.02032 -0.02340 83 3PY 0.01101 0.00750 -0.00669 0.13639 0.02344 84 3PZ 0.00494 -0.00450 -0.04799 0.00969 0.17151 85 4XX -0.01152 -0.01222 -0.00694 -0.00508 -0.00256 86 4YY -0.01805 0.00132 0.00441 0.02160 -0.00220 87 4ZZ -0.01387 -0.00723 0.00709 -0.01088 0.00463 88 4XY -0.00183 0.00408 -0.00835 0.00242 -0.00372 89 4XZ -0.00227 0.00531 -0.00636 -0.00467 -0.00028 90 4YZ 0.00065 -0.00147 -0.00302 -0.00257 -0.01126 91 7 H 1S -0.00244 0.00764 0.00919 -0.00913 -0.00212 92 2S -0.00297 0.01301 0.03256 -0.02555 -0.00277 93 8 H 1S -0.00749 0.01694 -0.03028 -0.01412 -0.01522 94 2S -0.01275 0.02440 -0.06256 -0.02914 -0.03377 95 9 H 1S 0.01340 -0.02783 0.03374 0.00457 0.03267 96 2S 0.01944 -0.03267 0.07707 -0.00140 0.06898 97 10 H 1S -0.05955 0.11267 0.03669 0.26327 -0.02312 98 2S -0.01338 0.02603 0.01211 0.24233 -0.02254 99 11 H 1S 0.00859 -0.02462 -0.00259 0.00587 -0.02552 100 2S 0.01365 -0.03241 0.00836 0.01048 -0.05772 101 12 H 1S 0.00758 -0.01880 -0.02399 0.00144 -0.02447 102 2S 0.01398 -0.02555 -0.08454 0.01304 -0.02921 103 13 H 1S -0.00214 0.00932 -0.00776 -0.00469 0.02427 104 2S -0.00304 0.01042 -0.00965 -0.01423 0.03382 105 14 H 1S -0.00394 0.01086 0.01109 -0.01066 0.01210 106 2S -0.00621 0.01381 0.02756 -0.01997 0.01409 107 15 C 1S -0.00114 0.00404 0.00375 -0.00570 -0.00105 108 2S 0.00347 -0.00401 -0.00921 0.00889 0.00595 109 2PX -0.00583 0.01829 0.00319 -0.00681 -0.00279 110 2PY 0.00248 -0.00550 -0.02461 0.02134 0.01510 111 2PZ 0.00553 -0.01443 -0.00962 0.00601 0.00634 112 3S -0.00325 -0.02190 -0.01342 0.05143 -0.02248 113 3PX -0.00526 0.01328 0.01007 -0.00737 -0.01953 114 3PY -0.00267 -0.00274 -0.00816 0.02109 -0.01120 115 3PZ 0.00045 -0.01539 -0.01967 0.00915 -0.00857 116 4XX -0.00018 0.00024 -0.00130 -0.00011 0.00109 117 4YY -0.00002 0.00001 0.00059 0.00002 -0.00071 118 4ZZ -0.00013 0.00072 -0.00044 -0.00069 0.00016 119 4XY 0.00038 -0.00027 -0.00671 0.00301 0.00380 120 4XZ -0.00021 0.00070 0.00222 -0.00120 -0.00187 121 4YZ -0.00053 0.00045 0.00640 -0.00218 -0.00407 122 16 O 1S -0.00022 -0.00117 -0.00063 0.00076 -0.00030 123 2S -0.00032 0.00238 0.00359 -0.00223 -0.00319 124 2PX 0.00166 -0.00953 -0.00377 0.00692 0.00465 125 2PY -0.00019 0.00238 0.00706 -0.00855 -0.00365 126 2PZ 0.00011 0.00384 -0.01335 0.00750 0.00382 127 3S 0.00409 0.00521 -0.00170 -0.00495 0.01809 128 3PX 0.00060 -0.00937 -0.00586 0.00677 -0.00020 129 3PY 0.00061 0.00226 0.00263 -0.00786 0.00128 130 3PZ -0.00071 0.00479 -0.00759 0.00490 -0.00081 131 4XX 0.00017 -0.00071 -0.00062 0.00027 -0.00036 132 4YY -0.00034 -0.00003 0.00058 -0.00013 -0.00124 133 4ZZ -0.00056 0.00036 0.00177 -0.00065 -0.00164 134 4XY -0.00010 -0.00027 0.00016 -0.00011 -0.00030 135 4XZ -0.00003 0.00018 0.00038 -0.00018 -0.00024 136 4YZ 0.00000 0.00000 0.00059 -0.00025 -0.00059 137 17 C 1S 0.00044 0.00015 -0.00281 0.00018 0.00039 138 2S -0.00040 0.00053 0.00700 -0.00144 -0.00097 139 2PX 0.00120 -0.00192 -0.00923 0.00113 0.00165 140 2PY -0.00094 0.00121 0.00767 0.00095 0.00121 141 2PZ -0.00068 0.00153 -0.00178 0.00092 0.00296 142 3S -0.00178 -0.00022 0.01482 -0.00208 0.00004 143 3PX 0.00090 0.00028 -0.00022 -0.00040 0.00146 144 3PY -0.00040 -0.00005 0.00393 -0.00156 0.00002 145 3PZ 0.00033 -0.00023 -0.01290 0.00204 0.00851 146 4XX 0.00056 -0.00046 -0.00293 0.00038 0.00066 147 4YY 0.00015 -0.00017 0.00013 0.00015 0.00029 148 4ZZ -0.00036 0.00055 0.00253 -0.00063 -0.00081 149 4XY -0.00035 0.00077 0.00248 -0.00082 -0.00109 150 4XZ -0.00020 0.00023 0.00058 0.00012 -0.00026 151 4YZ 0.00056 -0.00084 -0.00279 0.00052 0.00104 152 18 C 1S -0.00167 0.00243 -0.01277 0.00663 0.00401 153 2S 0.00082 -0.01494 0.01896 -0.00683 -0.00945 154 2PX 0.00708 -0.00809 -0.12564 0.04887 0.07153 155 2PY 0.00033 -0.00423 0.03045 -0.02307 -0.01138 156 2PZ -0.01113 0.01637 0.11414 -0.03325 -0.07664 157 3S 0.02052 -0.00436 0.04806 -0.04970 0.01511 158 3PX -0.00123 0.00419 -0.07642 0.03220 0.06548 159 3PY -0.00016 -0.00775 0.02089 0.01226 -0.02430 160 3PZ 0.00288 0.00736 0.08783 -0.02545 -0.03311 161 4XX -0.00199 0.00365 0.00610 -0.00340 -0.00692 162 4YY 0.00017 -0.00124 -0.00218 0.00333 0.00163 163 4ZZ 0.00013 -0.00082 -0.00209 -0.00015 0.00376 164 4XY 0.00079 -0.00193 -0.00276 -0.00137 0.00194 165 4XZ 0.00132 -0.00312 -0.00608 0.00243 0.00172 166 4YZ -0.00088 0.00224 0.00213 0.00111 -0.00162 167 19 H 1S -0.00159 0.00190 0.00964 -0.00219 -0.00323 168 2S -0.00268 0.00304 0.02049 -0.00446 -0.01338 169 20 H 1S 0.00172 -0.00204 -0.01212 0.00176 0.00298 170 2S 0.00251 -0.00265 -0.02559 0.00434 0.00673 171 21 O 1S -0.00055 0.00280 0.00613 -0.00008 0.00044 172 2S 0.00207 -0.00568 -0.01312 -0.00036 0.00092 173 2PX -0.01105 0.01863 0.06906 -0.01407 -0.02060 174 2PY 0.00203 -0.00108 -0.00561 -0.00399 0.00346 175 2PZ 0.01042 -0.01274 -0.05965 0.01695 0.03116 176 3S -0.00275 -0.01072 -0.03226 0.00198 -0.01439 177 3PX -0.00669 0.01586 0.06104 -0.01356 -0.01718 178 3PY 0.00173 0.00046 -0.00179 -0.00425 0.00675 179 3PZ 0.00934 -0.01029 -0.05512 0.01748 0.03467 180 4XX 0.00007 0.00018 0.00386 -0.00150 -0.00156 181 4YY 0.00010 0.00080 0.00008 0.00087 0.00029 182 4ZZ 0.00052 0.00042 -0.00246 0.00022 0.00223 183 4XY 0.00037 -0.00099 -0.00284 0.00046 0.00027 184 4XZ 0.00015 -0.00072 -0.00115 0.00007 0.00012 185 4YZ -0.00041 0.00062 0.00100 0.00028 -0.00083 186 22 H 1S 0.00728 -0.01743 -0.02454 0.00108 0.02456 187 2S 0.00915 -0.01577 -0.03754 0.00823 0.04109 188 23 H 1S -0.00247 0.00548 0.02136 -0.01023 -0.01524 189 2S -0.00501 0.00767 0.02726 -0.01592 -0.02902 81 82 83 84 85 81 3S 0.32242 82 3PX 0.02528 0.11515 83 3PY -0.01324 -0.01391 0.06049 84 3PZ -0.03997 -0.04602 0.02066 0.09828 85 4XX -0.01118 -0.00371 -0.00153 0.00001 0.00146 86 4YY 0.00387 0.00090 0.00652 -0.00047 -0.00049 87 4ZZ -0.00653 0.00420 -0.00359 0.00022 0.00006 88 4XY 0.00357 -0.00370 0.00089 0.00008 -0.00007 89 4XZ 0.00310 -0.00253 -0.00111 0.00140 -0.00006 90 4YZ -0.00006 0.00008 -0.00194 -0.00389 0.00016 91 7 H 1S 0.00443 0.01168 0.00984 -0.00210 -0.00013 92 2S 0.01396 0.02716 0.00274 -0.00650 -0.00078 93 8 H 1S 0.04206 -0.02593 -0.00637 -0.01485 0.00043 94 2S 0.05065 -0.04155 -0.01568 -0.01948 0.00111 95 9 H 1S -0.06019 0.02006 0.01149 0.00830 0.00343 96 2S -0.06071 0.03811 0.01120 0.01500 0.00210 97 10 H 1S 0.11495 0.00543 0.08610 -0.00852 -0.00833 98 2S 0.03231 -0.01120 0.07471 -0.00040 -0.00503 99 11 H 1S -0.01650 0.00196 -0.00839 -0.02831 -0.00201 100 2S -0.01575 0.01117 -0.00848 -0.04128 -0.00030 101 12 H 1S -0.02907 -0.01526 -0.00621 0.00036 0.00422 102 2S -0.04720 -0.04541 0.00649 0.01669 0.00580 103 13 H 1S -0.00542 0.00103 0.01113 0.02463 0.00129 104 2S -0.00172 -0.00368 0.00400 0.02819 0.00242 105 14 H 1S 0.01022 0.00772 0.00434 0.00486 0.00000 106 2S 0.01262 0.02178 0.00183 -0.00011 -0.00081 107 15 C 1S -0.00087 0.00315 0.00141 -0.00236 -0.00058 108 2S -0.00773 -0.00641 0.00190 0.00664 0.00122 109 2PX -0.01258 0.01927 0.02063 -0.00324 -0.00602 110 2PY -0.01101 -0.01974 0.00194 0.02323 -0.00217 111 2PZ -0.00499 -0.02553 -0.01215 0.00099 0.00531 112 3S -0.00629 -0.00910 0.00011 -0.00614 0.00382 113 3PX 0.00493 0.01788 0.00702 -0.01244 -0.00394 114 3PY -0.00985 -0.00105 0.00686 0.00237 -0.00249 115 3PZ 0.00356 -0.02412 -0.01101 -0.00466 0.00477 116 4XX -0.00040 -0.00126 -0.00026 0.00065 -0.00005 117 4YY 0.00164 0.00014 -0.00055 -0.00038 0.00006 118 4ZZ -0.00060 0.00026 0.00095 -0.00007 -0.00008 119 4XY -0.00096 -0.00421 0.00153 0.00362 -0.00019 120 4XZ -0.00092 0.00229 0.00100 -0.00180 -0.00005 121 4YZ 0.00269 0.00449 -0.00187 -0.00368 0.00025 122 16 O 1S 0.00648 -0.00010 -0.00382 -0.00054 0.00016 123 2S -0.01565 0.00150 0.00856 -0.00261 -0.00015 124 2PX 0.01462 -0.00896 -0.01867 0.00557 0.00284 125 2PY -0.02233 0.01269 0.00426 -0.00731 0.00031 126 2PZ -0.00650 -0.00430 0.01309 0.01188 -0.00284 127 3S -0.02715 -0.00156 0.01463 0.01564 -0.00204 128 3PX 0.01029 -0.00966 -0.01429 0.00140 0.00300 129 3PY -0.01752 0.00805 0.00376 -0.00180 0.00018 130 3PZ -0.00432 0.00034 0.01109 0.00554 -0.00243 131 4XX -0.00038 -0.00074 -0.00023 -0.00011 0.00029 132 4YY -0.00027 0.00064 -0.00002 -0.00131 0.00008 133 4ZZ 0.00161 0.00159 -0.00074 -0.00141 -0.00007 134 4XY 0.00093 -0.00002 -0.00074 -0.00017 0.00011 135 4XZ -0.00036 0.00054 0.00019 -0.00018 -0.00003 136 4YZ 0.00033 0.00031 0.00000 -0.00036 0.00002 137 17 C 1S -0.00578 -0.00103 0.00212 0.00103 0.00013 138 2S 0.00761 0.00143 -0.00109 -0.00495 0.00008 139 2PX -0.01628 0.00058 0.00341 0.01171 0.00038 140 2PY 0.01416 -0.00121 0.00186 -0.00542 -0.00082 141 2PZ 0.00991 -0.00155 -0.00727 0.00443 -0.00090 142 3S 0.00725 0.00452 -0.00146 -0.00639 0.00027 143 3PX 0.00047 0.00192 -0.00294 0.00307 -0.00012 144 3PY -0.00282 0.00136 0.00214 -0.00171 -0.00013 145 3PZ -0.01020 -0.00563 0.00603 0.01066 -0.00062 146 4XX -0.00435 -0.00128 0.00265 0.00168 0.00014 147 4YY -0.00073 0.00035 0.00014 0.00045 -0.00004 148 4ZZ 0.00508 0.00082 -0.00295 -0.00203 -0.00010 149 4XY 0.00034 0.00199 -0.00066 -0.00125 -0.00017 150 4XZ 0.00165 -0.00001 -0.00047 -0.00098 -0.00008 151 4YZ -0.00501 -0.00128 0.00164 0.00196 0.00029 152 18 C 1S 0.00545 0.00210 0.00315 0.00584 -0.00165 153 2S 0.00342 -0.00221 -0.01062 -0.01089 0.00321 154 2PX -0.01404 -0.07728 0.02365 0.06266 -0.00444 155 2PY 0.00091 0.01459 -0.00347 -0.02343 0.00366 156 2PZ 0.05459 0.07321 -0.03335 -0.06247 0.00393 157 3S 0.01153 0.01180 -0.02100 -0.01135 0.00511 158 3PX -0.01238 -0.04912 0.01954 0.05074 -0.00340 159 3PY 0.00105 0.01241 -0.00154 -0.02026 0.00222 160 3PZ 0.02295 0.05308 -0.01767 -0.03827 0.00301 161 4XX 0.00941 0.00464 -0.00409 -0.00569 -0.00047 162 4YY -0.00337 -0.00137 0.00164 0.00184 0.00005 163 4ZZ -0.00482 -0.00127 0.00265 0.00272 0.00021 164 4XY -0.00024 -0.00193 -0.00214 0.00164 0.00036 165 4XZ -0.00299 -0.00420 0.00126 0.00207 0.00030 166 4YZ 0.00132 0.00315 0.00079 -0.00012 -0.00039 167 19 H 1S 0.02171 0.00246 -0.01272 -0.00648 -0.00040 168 2S 0.03677 0.00763 -0.02333 -0.01667 -0.00013 169 20 H 1S -0.01988 -0.00329 0.01058 0.00974 0.00043 170 2S -0.03337 -0.00914 0.01919 0.01741 0.00014 171 21 O 1S -0.00091 -0.00232 0.00431 -0.00490 -0.00004 172 2S 0.01006 0.00346 -0.01246 0.00929 0.00041 173 2PX 0.07166 0.03903 -0.03745 -0.03985 -0.00525 174 2PY -0.04816 0.01897 0.00249 0.02103 0.00034 175 2PZ -0.11605 -0.02492 0.06406 0.05190 0.00324 176 3S -0.00544 0.00402 -0.01127 0.01490 -0.00117 177 3PX 0.05883 0.03396 -0.03126 -0.03322 -0.00290 178 3PY -0.03058 0.01265 0.00128 0.01502 0.00019 179 3PZ -0.08596 -0.02656 0.04827 0.04594 0.00237 180 4XX -0.00036 0.00227 -0.00021 -0.00146 0.00034 181 4YY 0.00331 -0.00139 0.00022 -0.00122 -0.00003 182 4ZZ 0.00055 -0.00196 -0.00014 0.00122 -0.00006 183 4XY -0.00225 -0.00192 0.00108 0.00122 0.00021 184 4XZ 0.00047 -0.00089 -0.00050 0.00012 0.00002 185 4YZ 0.00430 0.00018 -0.00195 -0.00138 -0.00025 186 22 H 1S -0.02914 -0.02619 0.01047 0.01183 0.00239 187 2S -0.03878 -0.03204 0.01814 0.02567 0.00120 188 23 H 1S 0.00985 0.02180 0.00013 -0.01452 0.00008 189 2S 0.01297 0.02656 -0.00084 -0.02284 -0.00087 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00074 0.00145 88 4XY 0.00025 -0.00042 0.00050 89 4XZ -0.00036 0.00005 0.00012 0.00080 90 4YZ -0.00014 -0.00001 0.00024 0.00007 0.00069 91 7 H 1S 0.00080 -0.00010 0.00063 -0.00025 -0.00041 92 2S 0.00150 -0.00034 0.00074 -0.00070 -0.00058 93 8 H 1S -0.00257 0.00005 -0.00096 0.00024 -0.00056 94 2S -0.00382 -0.00042 -0.00056 0.00106 -0.00006 95 9 H 1S -0.00522 0.00583 -0.00373 0.00365 -0.00227 96 2S -0.00500 0.00636 -0.00551 0.00136 -0.00402 97 10 H 1S 0.01643 -0.00987 0.00312 -0.00188 -0.00186 98 2S 0.01564 -0.00878 0.00285 -0.00274 -0.00124 99 11 H 1S -0.00252 0.00812 0.00084 -0.00434 0.00161 100 2S -0.00181 0.00540 0.00071 -0.00556 0.00300 101 12 H 1S -0.00292 0.00123 0.00000 0.00736 0.00221 102 2S -0.00213 -0.00212 0.00171 0.00627 0.00322 103 13 H 1S -0.00101 -0.00009 0.00009 0.00074 0.00098 104 2S -0.00205 -0.00035 -0.00015 0.00102 0.00108 105 14 H 1S -0.00150 0.00116 0.00008 -0.00098 0.00103 106 2S -0.00214 0.00228 0.00024 -0.00119 0.00089 107 15 C 1S -0.00021 0.00075 0.00041 0.00035 -0.00023 108 2S 0.00063 -0.00127 -0.00057 -0.00042 0.00020 109 2PX 0.00052 0.00316 0.00186 0.00340 -0.00077 110 2PY 0.00154 -0.00055 -0.00100 0.00121 0.00070 111 2PZ -0.00030 -0.00259 -0.00132 -0.00269 0.00063 112 3S 0.00230 -0.00391 -0.00034 -0.00204 0.00080 113 3PX 0.00040 0.00183 0.00102 0.00161 -0.00009 114 3PY 0.00159 0.00041 0.00009 0.00080 0.00049 115 3PZ -0.00030 -0.00268 -0.00056 -0.00211 0.00061 116 4XX -0.00002 0.00004 0.00002 0.00001 0.00003 117 4YY -0.00001 -0.00007 -0.00004 -0.00006 0.00002 118 4ZZ -0.00003 0.00011 0.00010 0.00009 -0.00009 119 4XY 0.00014 -0.00008 0.00015 0.00029 -0.00008 120 4XZ -0.00004 0.00014 0.00006 -0.00002 0.00000 121 4YZ -0.00008 -0.00008 -0.00014 -0.00020 0.00006 122 16 O 1S -0.00010 -0.00031 -0.00006 -0.00004 0.00004 123 2S 0.00016 0.00063 0.00016 -0.00011 -0.00001 124 2PX -0.00026 -0.00265 -0.00115 -0.00161 0.00050 125 2PY -0.00054 0.00067 0.00047 -0.00051 -0.00006 126 2PZ 0.00099 0.00150 0.00068 0.00201 -0.00048 127 3S 0.00017 0.00190 -0.00008 0.00077 -0.00019 128 3PX -0.00024 -0.00241 -0.00085 -0.00155 0.00045 129 3PY -0.00053 0.00060 0.00034 -0.00030 -0.00009 130 3PZ 0.00075 0.00124 0.00066 0.00166 -0.00040 131 4XX -0.00002 -0.00014 -0.00003 -0.00010 0.00000 132 4YY -0.00001 -0.00003 0.00003 -0.00005 0.00001 133 4ZZ -0.00002 0.00003 0.00001 0.00002 0.00000 134 4XY -0.00004 -0.00007 -0.00002 -0.00008 0.00002 135 4XZ 0.00001 0.00002 0.00001 0.00002 -0.00001 136 4YZ -0.00001 0.00003 0.00000 -0.00002 -0.00002 137 17 C 1S 0.00012 0.00005 0.00008 0.00021 0.00008 138 2S -0.00017 0.00015 -0.00004 -0.00079 -0.00012 139 2PX -0.00010 -0.00035 -0.00011 0.00051 0.00001 140 2PY 0.00010 0.00049 -0.00030 -0.00036 0.00000 141 2PZ 0.00043 0.00007 0.00016 0.00021 -0.00018 142 3S -0.00001 0.00017 -0.00013 -0.00132 -0.00020 143 3PX -0.00018 -0.00007 -0.00017 -0.00004 0.00010 144 3PY -0.00011 0.00037 -0.00012 -0.00019 0.00001 145 3PZ 0.00031 0.00029 0.00032 0.00022 -0.00035 146 4XX -0.00002 0.00001 0.00006 0.00009 -0.00003 147 4YY 0.00002 0.00002 -0.00004 -0.00004 0.00000 148 4ZZ -0.00001 -0.00005 -0.00002 0.00000 0.00001 149 4XY 0.00001 0.00011 0.00001 0.00003 -0.00001 150 4XZ 0.00003 0.00000 0.00001 0.00001 0.00001 151 4YZ -0.00003 -0.00010 0.00002 -0.00009 0.00001 152 18 C 1S 0.00035 -0.00053 0.00040 0.00138 -0.00024 153 2S -0.00180 -0.00005 -0.00127 -0.00353 0.00079 154 2PX 0.00248 -0.00107 0.00355 0.00702 -0.00195 155 2PY -0.00289 0.00120 0.00073 -0.00350 -0.00063 156 2PZ -0.00056 -0.00172 -0.00299 -0.00288 0.00184 157 3S -0.00437 0.00028 -0.00228 -0.00461 -0.00003 158 3PX 0.00191 -0.00066 0.00196 0.00470 -0.00193 159 3PY 0.00015 -0.00086 0.00017 -0.00263 0.00023 160 3PZ -0.00113 -0.00039 -0.00239 -0.00304 0.00037 161 4XX 0.00000 0.00012 0.00002 0.00027 0.00016 162 4YY 0.00018 -0.00011 0.00001 -0.00007 -0.00004 163 4ZZ -0.00007 0.00006 0.00004 -0.00002 -0.00016 164 4XY -0.00013 -0.00017 -0.00003 -0.00001 -0.00001 165 4XZ -0.00002 -0.00012 0.00013 0.00000 -0.00002 166 4YZ 0.00019 0.00003 0.00004 0.00028 0.00000 167 19 H 1S 0.00004 -0.00012 -0.00005 -0.00015 0.00005 168 2S -0.00013 -0.00055 -0.00040 0.00007 0.00040 169 20 H 1S -0.00014 0.00002 0.00017 0.00033 -0.00009 170 2S 0.00011 0.00022 0.00051 0.00109 -0.00023 171 21 O 1S 0.00023 0.00028 -0.00006 -0.00016 -0.00004 172 2S -0.00057 -0.00073 0.00024 0.00033 0.00003 173 2PX 0.00063 0.00150 -0.00124 0.00002 0.00016 174 2PY -0.00012 0.00008 -0.00006 -0.00037 -0.00016 175 2PZ 0.00033 0.00018 0.00018 -0.00185 -0.00029 176 3S 0.00000 0.00002 0.00066 0.00128 0.00089 177 3PX 0.00012 0.00064 -0.00115 -0.00046 0.00004 178 3PY -0.00012 0.00003 -0.00016 -0.00013 -0.00027 179 3PZ 0.00031 -0.00019 0.00042 -0.00087 -0.00061 180 4XX -0.00012 -0.00005 -0.00011 -0.00028 0.00001 181 4YY 0.00005 -0.00008 0.00002 -0.00002 -0.00002 182 4ZZ -0.00003 -0.00002 0.00007 0.00009 -0.00007 183 4XY -0.00001 -0.00009 0.00002 0.00003 0.00003 184 4XZ -0.00004 0.00000 0.00003 -0.00008 0.00001 185 4YZ 0.00005 -0.00001 0.00002 0.00018 0.00002 186 22 H 1S -0.00186 0.00093 0.00061 -0.00260 -0.00068 187 2S -0.00106 0.00101 0.00062 -0.00082 -0.00128 188 23 H 1S -0.00041 0.00042 0.00030 -0.00018 -0.00028 189 2S -0.00052 0.00119 0.00027 0.00003 -0.00006 91 92 93 94 95 91 7 H 1S 0.21712 92 2S 0.17440 0.16355 93 8 H 1S -0.02200 -0.02787 0.21682 94 2S -0.02601 -0.03418 0.17849 0.17042 95 9 H 1S -0.00965 -0.01979 -0.02224 -0.02621 0.21682 96 2S -0.01855 -0.02647 -0.02621 -0.03351 0.17849 97 10 H 1S 0.00177 -0.00102 -0.00965 -0.01855 -0.02200 98 2S -0.00102 -0.00334 -0.01979 -0.02647 -0.02787 99 11 H 1S -0.00563 -0.01413 -0.00048 0.00121 -0.00046 100 2S -0.01298 -0.02005 0.00040 0.00205 -0.00035 101 12 H 1S -0.00689 -0.01807 0.00338 0.01027 -0.00882 102 2S -0.01107 -0.02524 0.00713 0.01758 -0.02194 103 13 H 1S -0.00930 -0.00534 -0.00047 -0.00399 -0.00048 104 2S -0.00663 -0.00314 -0.00035 -0.00265 0.00041 105 14 H 1S -0.01380 -0.00767 -0.00882 -0.02251 0.00338 106 2S -0.01177 0.00025 -0.02194 -0.03844 0.00713 107 15 C 1S 0.00502 0.00457 -0.00034 -0.00222 -0.00030 108 2S -0.00906 -0.00598 0.00040 0.00164 0.00056 109 2PX 0.01923 0.02956 -0.00756 -0.02106 -0.00191 110 2PY 0.01720 0.02379 -0.00083 -0.00701 -0.00091 111 2PZ -0.00411 -0.01471 0.01010 0.01368 0.00189 112 3S -0.03395 -0.03725 0.00524 0.01392 -0.00210 113 3PX 0.01561 0.02075 -0.00206 -0.00774 -0.00391 114 3PY -0.00670 -0.00652 0.00346 0.00060 -0.00240 115 3PZ -0.00780 -0.01655 0.01569 0.02346 -0.00308 116 4XX 0.00019 -0.00124 0.00007 -0.00017 0.00003 117 4YY 0.00147 0.00224 0.00001 0.00004 -0.00020 118 4ZZ -0.00093 -0.00093 0.00025 0.00048 -0.00010 119 4XY 0.00185 0.00028 -0.00012 0.00029 -0.00054 120 4XZ -0.00018 0.00080 0.00008 -0.00075 0.00001 121 4YZ -0.00190 -0.00131 -0.00016 0.00007 0.00061 122 16 O 1S 0.00111 -0.00395 0.00024 0.00191 -0.00015 123 2S -0.00243 0.00848 0.00002 -0.00376 0.00015 124 2PX 0.00625 -0.00215 0.00440 0.01270 0.00084 125 2PY 0.00396 -0.01355 -0.00049 -0.00301 0.00005 126 2PZ -0.00270 0.00210 -0.00586 -0.00493 -0.00272 127 3S -0.00225 0.01631 -0.00454 -0.01267 0.00296 128 3PX 0.00365 -0.00332 0.00541 0.01234 -0.00003 129 3PY 0.00324 -0.00780 -0.00130 -0.00351 0.00046 130 3PZ -0.00043 0.00472 -0.00405 -0.00433 -0.00220 131 4XX -0.00074 -0.00106 0.00036 0.00082 -0.00008 132 4YY 0.00088 -0.00042 -0.00004 0.00000 -0.00016 133 4ZZ 0.00000 0.00012 -0.00013 -0.00012 0.00005 134 4XY 0.00031 -0.00007 0.00021 0.00069 -0.00012 135 4XZ -0.00026 0.00013 -0.00015 -0.00027 0.00005 136 4YZ -0.00070 -0.00051 0.00002 0.00027 0.00001 137 17 C 1S -0.00016 0.00049 0.00004 -0.00022 0.00004 138 2S -0.00028 -0.00331 0.00037 0.00171 0.00037 139 2PX -0.00123 0.00391 0.00002 -0.00242 0.00001 140 2PY -0.00169 0.00499 -0.00032 -0.00175 0.00032 141 2PZ 0.00226 0.00621 0.00137 0.00097 0.00137 142 3S -0.00007 -0.00350 -0.00012 0.00158 -0.00012 143 3PX -0.00065 0.00148 0.00160 0.00109 0.00160 144 3PY 0.00099 0.00243 0.00012 -0.00132 -0.00012 145 3PZ 0.00056 0.00285 0.00007 -0.00065 0.00007 146 4XX -0.00033 -0.00037 -0.00018 -0.00047 -0.00018 147 4YY 0.00004 0.00028 -0.00003 0.00007 -0.00003 148 4ZZ 0.00016 0.00013 0.00037 0.00052 0.00036 149 4XY -0.00002 0.00007 -0.00020 -0.00055 0.00020 150 4XZ 0.00030 0.00000 0.00001 0.00006 0.00001 151 4YZ 0.00039 -0.00050 0.00022 0.00023 -0.00022 152 18 C 1S -0.00212 -0.00397 -0.00030 0.00031 -0.00034 153 2S 0.00347 0.00648 0.00056 -0.00025 0.00040 154 2PX 0.00405 -0.00506 -0.00191 0.00125 -0.00756 155 2PY -0.01146 -0.02193 0.00091 0.00428 0.00083 156 2PZ -0.00399 0.00618 0.00189 0.00150 0.01010 157 3S 0.02475 0.03427 -0.00209 -0.00602 0.00525 158 3PX 0.00356 -0.00292 -0.00391 -0.00369 -0.00206 159 3PY -0.01367 -0.01740 0.00240 0.00362 -0.00347 160 3PZ -0.00178 0.00602 -0.00308 -0.00688 0.01568 161 4XX -0.00019 0.00019 0.00003 0.00034 0.00007 162 4YY 0.00019 0.00012 -0.00020 -0.00051 0.00001 163 4ZZ -0.00024 -0.00077 -0.00010 -0.00020 0.00025 164 4XY -0.00130 -0.00179 0.00054 0.00129 0.00012 165 4XZ -0.00036 -0.00123 0.00001 0.00042 0.00008 166 4YZ 0.00063 0.00132 -0.00061 -0.00104 0.00016 167 19 H 1S 0.00095 0.00160 0.00144 0.00213 0.00144 168 2S 0.00107 0.00182 0.00222 0.00310 0.00222 169 20 H 1S -0.00140 -0.00041 -0.00109 -0.00269 -0.00109 170 2S -0.00091 0.00084 -0.00264 -0.00526 -0.00264 171 21 O 1S 0.00035 0.00089 -0.00015 -0.00104 0.00024 172 2S -0.00098 -0.00248 0.00015 0.00263 0.00002 173 2PX 0.00065 0.01053 0.00083 -0.00145 0.00440 174 2PY 0.00485 0.00384 -0.00005 -0.00519 0.00049 175 2PZ 0.00629 0.00259 -0.00272 -0.00705 -0.00586 176 3S -0.00316 -0.00378 0.00296 0.00655 -0.00454 177 3PX 0.00035 0.00831 -0.00003 -0.00194 0.00541 178 3PY 0.00492 0.00408 -0.00046 -0.00418 0.00130 179 3PZ 0.00532 0.00127 -0.00220 -0.00521 -0.00405 180 4XX -0.00019 0.00010 -0.00008 -0.00026 0.00036 181 4YY 0.00000 -0.00010 -0.00016 0.00006 -0.00004 182 4ZZ -0.00004 -0.00034 0.00005 0.00021 -0.00013 183 4XY 0.00017 -0.00001 0.00012 0.00024 -0.00021 184 4XZ -0.00001 -0.00008 0.00005 0.00016 -0.00015 185 4YZ 0.00009 0.00032 -0.00001 0.00006 -0.00002 186 22 H 1S -0.00264 -0.01051 0.00080 0.00200 -0.00184 187 2S -0.00410 -0.01335 -0.00054 0.00027 0.00543 188 23 H 1S -0.01099 -0.00796 -0.00184 0.00093 0.00080 189 2S -0.00731 -0.00374 0.00543 0.00666 -0.00054 96 97 98 99 100 96 2S 0.17042 97 10 H 1S -0.02601 0.21712 98 2S -0.03418 0.17440 0.16355 99 11 H 1S -0.00398 -0.00929 -0.00534 0.21401 100 2S -0.00264 -0.00663 -0.00314 0.17408 0.16112 101 12 H 1S -0.02251 -0.01380 -0.00767 -0.02507 -0.05130 102 2S -0.03843 -0.01178 0.00024 -0.05272 -0.06032 103 13 H 1S 0.00122 -0.00563 -0.01413 -0.03223 -0.03678 104 2S 0.00206 -0.01299 -0.02005 -0.03678 -0.04006 105 14 H 1S 0.01026 -0.00689 -0.01807 0.01709 0.03132 106 2S 0.01758 -0.01106 -0.02524 0.03329 0.04348 107 15 C 1S 0.00031 -0.00212 -0.00398 -0.00112 -0.00330 108 2S -0.00026 0.00348 0.00649 0.00057 0.00323 109 2PX 0.00125 0.00406 -0.00507 -0.00433 -0.01805 110 2PY -0.00429 0.01147 0.02196 -0.00213 -0.00696 111 2PZ 0.00149 -0.00400 0.00621 0.00273 0.01132 112 3S -0.00603 0.02477 0.03430 0.01573 0.02842 113 3PX -0.00368 0.00356 -0.00294 0.00495 0.00010 114 3PY -0.00362 0.01368 0.01741 0.00758 0.00562 115 3PZ -0.00689 -0.00177 0.00605 0.00472 0.01314 116 4XX 0.00034 -0.00019 0.00019 -0.00011 -0.00025 117 4YY -0.00051 0.00019 0.00012 0.00037 0.00041 118 4ZZ -0.00019 -0.00024 -0.00077 -0.00051 -0.00090 119 4XY -0.00129 0.00130 0.00179 -0.00145 -0.00262 120 4XZ 0.00042 -0.00036 -0.00123 0.00055 0.00039 121 4YZ 0.00104 -0.00063 -0.00132 0.00144 0.00300 122 16 O 1S -0.00104 0.00035 0.00089 0.00064 0.00132 123 2S 0.00263 -0.00099 -0.00248 -0.00077 -0.00118 124 2PX -0.00145 0.00064 0.01054 0.00189 0.01402 125 2PY 0.00520 -0.00486 -0.00384 0.00337 0.00441 126 2PZ -0.00704 0.00630 0.00258 -0.00646 -0.01755 127 3S 0.00655 -0.00316 -0.00378 -0.00690 -0.01340 128 3PX -0.00194 0.00035 0.00832 0.00273 0.01330 129 3PY 0.00418 -0.00492 -0.00408 0.00179 0.00171 130 3PZ -0.00521 0.00533 0.00127 -0.00460 -0.01327 131 4XX -0.00026 -0.00019 0.00010 -0.00008 0.00032 132 4YY 0.00006 0.00000 -0.00010 0.00042 0.00060 133 4ZZ 0.00021 -0.00004 -0.00034 0.00038 0.00057 134 4XY -0.00024 -0.00017 0.00001 0.00020 0.00065 135 4XZ 0.00016 -0.00001 -0.00008 0.00003 -0.00008 136 4YZ -0.00006 -0.00009 -0.00032 0.00003 0.00001 137 17 C 1S -0.00022 -0.00016 0.00049 -0.00126 -0.00174 138 2S 0.00171 -0.00028 -0.00331 0.00368 0.00564 139 2PX -0.00242 -0.00123 0.00391 -0.00234 -0.00424 140 2PY 0.00175 0.00169 -0.00500 0.00001 -0.00064 141 2PZ 0.00096 0.00227 0.00622 0.00344 0.00349 142 3S 0.00158 -0.00007 -0.00350 0.00383 0.00623 143 3PX 0.00108 -0.00064 0.00148 0.00402 0.00355 144 3PY 0.00132 -0.00099 -0.00243 -0.00228 -0.00304 145 3PZ -0.00066 0.00056 0.00285 0.00161 0.00024 146 4XX -0.00047 -0.00033 -0.00038 -0.00048 -0.00069 147 4YY 0.00007 0.00004 0.00028 -0.00020 -0.00002 148 4ZZ 0.00052 0.00016 0.00013 0.00036 0.00038 149 4XY 0.00055 0.00002 -0.00007 0.00018 -0.00023 150 4XZ 0.00006 0.00030 0.00000 0.00032 0.00019 151 4YZ -0.00023 -0.00039 0.00050 -0.00007 0.00058 152 18 C 1S -0.00222 0.00503 0.00458 -0.00311 -0.00279 153 2S 0.00164 -0.00907 -0.00599 0.00858 0.01116 154 2PX -0.02105 0.01924 0.02957 -0.02861 -0.05416 155 2PY 0.00702 -0.01721 -0.02381 0.00460 0.00818 156 2PZ 0.01366 -0.00412 -0.01471 0.02872 0.05644 157 3S 0.01393 -0.03397 -0.03728 0.00059 0.00658 158 3PX -0.00773 0.01561 0.02075 -0.03476 -0.05279 159 3PY -0.00061 0.00671 0.00653 0.01503 0.02262 160 3PZ 0.02344 -0.00781 -0.01655 0.01563 0.03269 161 4XX -0.00018 0.00019 -0.00125 0.00072 0.00060 162 4YY 0.00004 0.00147 0.00225 -0.00016 -0.00023 163 4ZZ 0.00049 -0.00093 -0.00093 -0.00140 -0.00127 164 4XY -0.00029 -0.00185 -0.00029 -0.00009 0.00026 165 4XZ -0.00075 -0.00018 0.00080 0.00068 0.00038 166 4YZ -0.00007 0.00191 0.00131 0.00021 0.00027 167 19 H 1S 0.00213 0.00095 0.00160 0.00328 0.00479 168 2S 0.00310 0.00107 0.00183 0.00122 0.00334 169 20 H 1S -0.00269 -0.00140 -0.00042 -0.00222 -0.00368 170 2S -0.00526 -0.00092 0.00084 -0.00707 -0.01036 171 21 O 1S 0.00191 0.00111 -0.00395 -0.00208 -0.00291 172 2S -0.00376 -0.00243 0.00849 0.00337 0.00507 173 2PX 0.01270 0.00626 -0.00213 -0.00267 -0.00877 174 2PY 0.00301 -0.00396 0.01356 -0.00076 0.00153 175 2PZ -0.00491 -0.00271 0.00210 -0.00019 0.01088 176 3S -0.01267 -0.00226 0.01632 0.01619 0.01623 177 3PX 0.01234 0.00366 -0.00330 -0.00111 -0.00288 178 3PY 0.00351 -0.00325 0.00781 -0.00472 -0.00330 179 3PZ -0.00432 -0.00043 0.00472 -0.00422 0.00123 180 4XX 0.00082 -0.00074 -0.00106 0.00050 0.00164 181 4YY 0.00000 0.00088 -0.00042 -0.00006 -0.00002 182 4ZZ -0.00012 0.00000 0.00012 -0.00160 -0.00229 183 4XY -0.00069 -0.00031 0.00007 0.00023 0.00052 184 4XZ -0.00027 -0.00026 0.00013 0.00073 0.00056 185 4YZ -0.00027 0.00070 0.00051 -0.00028 -0.00112 186 22 H 1S 0.00093 -0.01100 -0.00797 -0.00568 -0.01140 187 2S 0.00666 -0.00733 -0.00375 -0.01362 -0.02181 188 23 H 1S 0.00200 -0.00264 -0.01052 0.00331 0.00624 189 2S 0.00026 -0.00410 -0.01336 0.00704 0.00931 101 102 103 104 105 101 12 H 1S 0.21431 102 2S 0.17065 0.16971 103 13 H 1S 0.01707 0.03325 0.21401 104 2S 0.03129 0.04344 0.17408 0.16113 105 14 H 1S -0.02888 -0.03603 -0.02506 -0.05130 0.21431 106 2S -0.03604 -0.04794 -0.05273 -0.06034 0.17065 107 15 C 1S -0.00033 -0.00255 -0.00311 -0.00278 0.00244 108 2S 0.00049 0.00508 0.00857 0.01115 -0.00534 109 2PX -0.00531 -0.00056 -0.02860 -0.05415 0.01912 110 2PY -0.00054 0.00827 -0.00460 -0.00819 0.00271 111 2PZ 0.00393 0.00386 0.02873 0.05646 -0.02192 112 3S 0.00629 0.01510 0.00056 0.00654 -0.00921 113 3PX -0.01090 -0.00992 -0.03475 -0.05279 0.01936 114 3PY -0.00530 0.00193 -0.01502 -0.02261 0.00549 115 3PZ 0.00524 0.00596 0.01564 0.03270 -0.01791 116 4XX 0.00014 0.00087 0.00072 0.00060 -0.00026 117 4YY -0.00033 -0.00083 -0.00016 -0.00023 0.00007 118 4ZZ 0.00035 0.00002 -0.00139 -0.00127 0.00054 119 4XY 0.00095 0.00128 0.00009 -0.00026 -0.00039 120 4XZ -0.00055 -0.00062 0.00068 0.00038 0.00001 121 4YZ -0.00098 -0.00229 -0.00021 -0.00027 0.00070 122 16 O 1S -0.00020 -0.00152 -0.00208 -0.00291 0.00265 123 2S 0.00087 0.00354 0.00338 0.00508 -0.00693 124 2PX 0.00091 0.00875 -0.00267 -0.00877 0.00252 125 2PY -0.00319 0.00633 0.00076 -0.00154 0.00125 126 2PZ 0.00364 -0.00950 -0.00019 0.01087 -0.00616 127 3S -0.00009 0.00770 0.01619 0.01624 -0.01145 128 3PX 0.00234 0.00927 -0.00111 -0.00288 -0.00101 129 3PY -0.00277 0.00558 0.00472 0.00330 -0.00103 130 3PZ 0.00252 -0.00673 -0.00422 0.00122 -0.00277 131 4XX 0.00074 0.00060 0.00050 0.00164 -0.00091 132 4YY 0.00002 0.00007 -0.00006 -0.00002 -0.00092 133 4ZZ -0.00015 -0.00060 -0.00160 -0.00229 0.00113 134 4XY 0.00008 0.00024 -0.00023 -0.00052 -0.00002 135 4XZ -0.00007 0.00017 0.00073 0.00056 -0.00135 136 4YZ -0.00004 -0.00068 0.00028 0.00112 -0.00066 137 17 C 1S 0.00217 0.00277 -0.00126 -0.00174 0.00217 138 2S -0.00641 -0.00710 0.00368 0.00565 -0.00641 139 2PX 0.00360 0.00869 -0.00234 -0.00424 0.00361 140 2PY -0.00211 -0.00625 -0.00001 0.00064 0.00212 141 2PZ -0.00926 -0.00231 0.00345 0.00350 -0.00927 142 3S -0.00932 -0.01086 0.00383 0.00623 -0.00932 143 3PX -0.00512 -0.00297 0.00402 0.00355 -0.00512 144 3PY 0.00370 0.00520 0.00228 0.00305 -0.00370 145 3PZ -0.01037 0.00052 0.00162 0.00024 -0.01038 146 4XX 0.00057 0.00159 -0.00048 -0.00069 0.00057 147 4YY 0.00003 0.00074 -0.00020 -0.00002 0.00003 148 4ZZ -0.00045 -0.00227 0.00036 0.00038 -0.00045 149 4XY -0.00028 -0.00144 -0.00018 0.00023 0.00028 150 4XZ -0.00058 -0.00143 0.00032 0.00020 -0.00058 151 4YZ 0.00027 0.00335 0.00007 -0.00058 -0.00027 152 18 C 1S 0.00244 0.00265 -0.00112 -0.00330 -0.00033 153 2S -0.00534 -0.00610 0.00058 0.00324 0.00048 154 2PX 0.01910 0.01966 -0.00433 -0.01804 -0.00531 155 2PY -0.00271 -0.00517 0.00213 0.00695 0.00054 156 2PZ -0.02190 -0.04717 0.00273 0.01132 0.00392 157 3S -0.00921 -0.01809 0.01573 0.02843 0.00629 158 3PX 0.01935 0.02279 0.00494 0.00010 -0.01089 159 3PY -0.00549 -0.00423 -0.00758 -0.00563 0.00529 160 3PZ -0.01789 -0.03305 0.00472 0.01314 0.00524 161 4XX -0.00026 -0.00472 -0.00011 -0.00025 0.00014 162 4YY 0.00007 0.00179 0.00037 0.00041 -0.00034 163 4ZZ 0.00054 0.00263 -0.00051 -0.00090 0.00035 164 4XY 0.00039 0.00036 0.00145 0.00262 -0.00095 165 4XZ 0.00001 0.00092 0.00055 0.00039 -0.00055 166 4YZ -0.00070 -0.00069 -0.00144 -0.00300 0.00098 167 19 H 1S -0.00381 -0.00700 0.00328 0.00479 -0.00382 168 2S 0.00701 -0.00718 0.00122 0.00334 0.00701 169 20 H 1S 0.00287 0.00816 -0.00222 -0.00368 0.00287 170 2S 0.00713 0.01718 -0.00708 -0.01037 0.00714 171 21 O 1S 0.00265 -0.00420 0.00064 0.00132 -0.00020 172 2S -0.00693 0.00485 -0.00077 -0.00118 0.00087 173 2PX 0.00252 -0.03467 0.00188 0.01401 0.00091 174 2PY -0.00125 0.03470 -0.00337 -0.00440 0.00319 175 2PZ -0.00617 0.06718 -0.00645 -0.01753 0.00364 176 3S -0.01143 0.01370 -0.00690 -0.01339 -0.00010 177 3PX -0.00100 -0.03137 0.00273 0.01329 0.00234 178 3PY 0.00103 0.02362 -0.00179 -0.00170 0.00277 179 3PZ -0.00278 0.05003 -0.00459 -0.01325 0.00253 180 4XX -0.00091 -0.00058 -0.00008 0.00032 0.00074 181 4YY -0.00092 -0.00286 0.00042 0.00060 0.00002 182 4ZZ 0.00113 0.00097 0.00038 0.00057 -0.00014 183 4XY 0.00002 0.00099 -0.00020 -0.00065 -0.00008 184 4XZ -0.00135 -0.00108 0.00003 -0.00008 -0.00007 185 4YZ 0.00066 -0.00229 -0.00003 -0.00001 0.00004 186 22 H 1S 0.00528 0.01840 0.00331 0.00624 -0.00279 187 2S 0.00745 0.02165 0.00705 0.00933 -0.00790 188 23 H 1S -0.00278 -0.00867 -0.00567 -0.01140 0.00528 189 2S -0.00790 -0.01528 -0.01360 -0.02179 0.00745 106 107 108 109 110 106 2S 0.16973 107 15 C 1S 0.00265 2.05308 108 2S -0.00611 -0.06286 0.33271 109 2PX 0.01968 0.01221 -0.01740 0.34243 110 2PY 0.00518 -0.00373 0.01185 0.03437 0.42493 111 2PZ -0.04721 0.01529 -0.02933 -0.02633 0.03328 112 3S -0.01810 -0.18260 0.28149 -0.10221 -0.01673 113 3PX 0.02282 0.01806 -0.03505 0.16256 0.02862 114 3PY 0.00424 -0.00865 0.00450 0.04636 0.11588 115 3PZ -0.03310 -0.00182 -0.01477 -0.08400 -0.00915 116 4XX -0.00473 -0.01179 -0.01278 0.01049 -0.00659 117 4YY 0.00179 -0.01784 0.00092 -0.00642 0.01079 118 4ZZ 0.00263 -0.01474 -0.00577 -0.00131 -0.01203 119 4XY -0.00036 -0.00063 0.00128 -0.00332 0.00291 120 4XZ 0.00092 -0.00317 0.00736 0.01277 -0.00827 121 4YZ 0.00069 -0.00409 0.00842 -0.01118 -0.00859 122 16 O 1S -0.00420 0.00440 -0.00607 -0.02847 0.00712 123 2S 0.00485 -0.00853 0.00925 0.06320 -0.02709 124 2PX -0.03469 0.05347 -0.11538 -0.17427 0.10195 125 2PY -0.03474 -0.02654 0.05421 0.10050 -0.03215 126 2PZ 0.06721 0.03344 -0.06343 -0.17952 0.06464 127 3S 0.01370 0.01974 -0.03002 0.06686 0.04146 128 3PX -0.03139 0.02332 -0.05693 -0.11107 0.05497 129 3PY -0.02365 -0.01934 0.04009 0.07240 -0.02493 130 3PZ 0.05005 0.01436 -0.02655 -0.08926 0.03618 131 4XX -0.00058 -0.00354 0.00549 -0.00642 -0.00751 132 4YY -0.00286 -0.00154 0.00155 0.00412 -0.00065 133 4ZZ 0.00098 -0.00135 0.00111 0.00187 -0.00511 134 4XY -0.00099 0.00430 -0.00854 -0.00882 -0.00299 135 4XZ -0.00108 -0.00484 0.00793 0.00431 -0.00345 136 4YZ 0.00229 0.00278 -0.00509 -0.01112 -0.00356 137 17 C 1S 0.00277 -0.00286 0.00527 0.00857 0.00963 138 2S -0.00711 0.00551 -0.01465 -0.02218 -0.03011 139 2PX 0.00869 -0.01075 0.02712 0.02420 0.01864 140 2PY 0.00625 -0.00155 0.00326 0.03587 -0.01884 141 2PZ -0.00231 -0.00789 0.01968 0.03155 0.01823 142 3S -0.01087 0.00916 -0.01113 -0.03638 -0.04923 143 3PX -0.00297 -0.00767 0.01352 0.01042 0.01853 144 3PY -0.00521 -0.00142 0.00370 0.03142 -0.00048 145 3PZ 0.00052 -0.00599 0.01157 0.02421 0.01697 146 4XX 0.00160 -0.00117 0.00291 0.00675 -0.00177 147 4YY 0.00075 0.00193 -0.00431 -0.00949 0.00461 148 4ZZ -0.00227 -0.00105 0.00196 0.00517 -0.00182 149 4XY 0.00144 -0.00082 0.00192 0.00034 0.00096 150 4XZ -0.00143 0.00009 0.00007 0.00371 0.00017 151 4YZ -0.00335 -0.00005 0.00007 0.00361 0.00214 152 18 C 1S -0.00255 0.01946 -0.04185 0.01190 -0.07991 153 2S 0.00507 -0.04185 0.07829 -0.02253 0.16553 154 2PX -0.00054 0.01189 -0.02250 0.13932 0.01332 155 2PY -0.00827 0.07992 -0.16556 -0.01330 -0.31504 156 2PZ 0.00384 -0.00834 0.01259 -0.08231 -0.03460 157 3S 0.01510 0.00446 0.03068 -0.06028 0.13729 158 3PX -0.00990 0.00318 -0.00210 0.07699 0.01203 159 3PY -0.00195 -0.00222 -0.01577 -0.02452 -0.09667 160 3PZ 0.00594 -0.00318 0.01451 -0.05482 -0.03554 161 4XX 0.00088 0.00334 -0.00792 0.00044 -0.01281 162 4YY -0.00083 -0.00650 0.01154 0.00054 0.00792 163 4ZZ 0.00003 0.00325 -0.00764 0.00158 -0.01034 164 4XY -0.00129 -0.00006 0.00035 -0.01189 -0.00434 165 4XZ -0.00062 0.00133 -0.00298 0.00038 -0.00383 166 4YZ 0.00229 -0.00093 0.00185 0.00492 -0.00030 167 19 H 1S -0.00700 -0.00336 0.00713 0.01368 -0.00474 168 2S -0.00719 -0.00355 0.00662 0.01012 0.00000 169 20 H 1S 0.00816 -0.00384 0.01012 0.01754 -0.00517 170 2S 0.01720 -0.00333 0.01010 0.03701 0.00500 171 21 O 1S -0.00152 -0.00170 0.00532 0.00451 0.00147 172 2S 0.00354 0.00688 -0.01585 -0.01401 -0.01566 173 2PX 0.00874 -0.01129 0.02511 -0.06113 0.03316 174 2PY -0.00632 -0.02311 0.05556 0.02366 0.05518 175 2PZ -0.00950 0.00026 0.00155 0.03610 0.04725 176 3S 0.00771 -0.00348 -0.00640 -0.01626 0.02768 177 3PX 0.00926 -0.00844 0.01942 -0.05373 0.01920 178 3PY -0.00558 -0.01444 0.03835 0.01763 0.03845 179 3PZ -0.00673 0.00114 -0.00085 0.03429 0.03683 180 4XX 0.00060 0.00025 -0.00003 -0.00308 -0.00381 181 4YY 0.00007 0.00137 -0.00222 -0.00102 -0.00243 182 4ZZ -0.00060 0.00094 -0.00098 0.00183 -0.00240 183 4XY -0.00024 -0.00075 0.00160 0.00269 0.00545 184 4XZ 0.00017 0.00001 0.00002 0.00105 0.00122 185 4YZ 0.00068 -0.00085 0.00185 0.00176 0.00417 186 22 H 1S -0.00868 0.01584 -0.03400 0.00134 -0.04276 187 2S -0.01529 0.02041 -0.03840 0.01782 -0.06078 188 23 H 1S 0.01839 -0.06852 0.13600 -0.06407 -0.17717 189 2S 0.02165 -0.02081 0.04575 -0.03228 -0.14030 111 112 113 114 115 111 2PZ 0.38144 112 3S -0.01916 0.32937 113 3PX -0.07936 -0.06614 0.10159 114 3PY -0.01846 0.00400 0.02837 0.05234 115 3PZ 0.17271 0.02103 -0.06438 -0.02388 0.10256 116 4XX 0.01242 -0.01158 0.00265 -0.00137 0.00385 117 4YY -0.00730 0.00189 -0.00013 0.00109 -0.00151 118 4ZZ -0.00264 -0.00443 -0.00103 -0.00183 -0.00151 119 4XY -0.01003 0.00206 -0.00044 0.00252 -0.00360 120 4XZ 0.00499 0.00171 0.00273 -0.00090 -0.00124 121 4YZ -0.01035 0.01344 -0.00365 -0.00194 -0.00119 122 16 O 1S -0.02255 0.03805 0.00245 0.01032 0.01024 123 2S 0.05291 -0.09415 -0.01028 -0.02201 -0.02384 124 2PX -0.17489 -0.03581 -0.03096 0.01256 -0.03239 125 2PY 0.06917 0.06630 -0.00311 0.04639 0.00303 126 2PZ -0.08385 -0.06661 -0.07831 0.02620 -0.03390 127 3S 0.04156 -0.16169 -0.00498 -0.00945 -0.04391 128 3PX -0.08189 -0.00106 -0.02337 0.00019 -0.00304 129 3PY 0.05184 0.04607 -0.00135 0.02972 0.00272 130 3PZ -0.05847 -0.03824 -0.03829 0.01832 -0.02958 131 4XX 0.00693 0.00724 -0.00463 -0.00315 0.00482 132 4YY 0.00357 0.00302 -0.00024 0.00240 0.00102 133 4ZZ -0.00886 0.00320 0.00317 -0.00102 -0.00316 134 4XY -0.00990 -0.00472 -0.00136 -0.00194 -0.00193 135 4XZ -0.00100 0.00513 0.00078 -0.00074 -0.00172 136 4YZ -0.00223 -0.00372 -0.00503 -0.00150 0.00018 137 17 C 1S 0.00325 0.00621 0.00552 0.00655 0.00075 138 2S -0.00699 -0.00847 -0.01059 -0.01475 0.00349 139 2PX 0.02245 0.03895 0.01581 0.00208 0.00871 140 2PY 0.03849 -0.01682 0.03003 -0.02936 0.02478 141 2PZ 0.00447 0.03285 0.02374 0.00003 -0.00321 142 3S -0.01052 0.00493 -0.01256 -0.02169 0.00914 143 3PX 0.01601 0.01858 0.00432 0.00227 0.00598 144 3PY 0.03306 -0.00774 0.01063 -0.00457 0.00935 145 3PZ -0.00491 0.00392 0.01437 0.00796 -0.01066 146 4XX 0.00522 -0.00077 0.00230 0.00068 0.00102 147 4YY -0.00668 -0.00356 -0.00419 0.00169 -0.00291 148 4ZZ 0.00335 0.00368 0.00238 -0.00183 0.00200 149 4XY 0.00274 0.00093 -0.00328 0.00219 -0.00140 150 4XZ 0.00217 -0.00219 0.00069 0.00038 0.00041 151 4YZ -0.00096 0.00003 0.00070 0.00251 -0.00199 152 18 C 1S -0.00839 0.00447 0.00320 0.00224 -0.00319 153 2S 0.01269 0.03068 -0.00212 0.01574 0.01454 154 2PX -0.08233 -0.06024 0.07699 0.02452 -0.05482 155 2PY 0.03443 -0.13732 -0.01200 -0.09665 0.03549 156 2PZ 0.11033 0.06694 -0.03715 -0.02008 0.07882 157 3S 0.06705 -0.02458 -0.02893 -0.01949 0.04040 158 3PX -0.03716 -0.02889 0.03154 0.01678 -0.03473 159 3PY 0.02004 0.01945 -0.01677 -0.02383 0.02161 160 3PZ 0.07882 0.04037 -0.03473 -0.02161 0.04847 161 4XX -0.00104 -0.00497 0.00092 -0.00321 0.00048 162 4YY 0.00119 0.01064 -0.00166 0.00294 -0.00086 163 4ZZ -0.00327 -0.00808 0.00174 -0.00223 -0.00153 164 4XY 0.00404 0.00620 -0.00660 -0.00174 0.00466 165 4XZ -0.00036 -0.00369 0.00086 -0.00145 0.00129 166 4YZ -0.01424 0.00374 0.00513 0.00334 -0.00743 167 19 H 1S 0.00979 0.02134 0.00979 -0.00998 0.00640 168 2S 0.02425 0.02862 0.00539 -0.01227 0.01651 169 20 H 1S 0.01064 0.00619 0.00875 -0.00013 0.00252 170 2S -0.00067 -0.00748 0.01893 0.01027 -0.01067 171 21 O 1S 0.00849 -0.02092 -0.00014 -0.01010 -0.00033 172 2S -0.01511 0.04334 -0.00050 0.01707 0.00563 173 2PX 0.03707 0.05118 -0.05258 -0.00479 0.01408 174 2PY 0.01516 0.12317 -0.01702 0.06512 -0.02409 175 2PZ -0.04994 -0.01932 0.03402 0.03692 -0.04135 176 3S -0.06713 0.07282 0.00581 0.05142 -0.02526 177 3PX 0.04042 0.04117 -0.04438 -0.00786 0.01920 178 3PY 0.01588 0.08176 -0.01215 0.04291 -0.01373 179 3PZ -0.04197 -0.01974 0.02812 0.02799 -0.03337 180 4XX 0.00442 0.00101 -0.00154 -0.00211 0.00297 181 4YY 0.00138 -0.00652 0.00010 -0.00345 0.00205 182 4ZZ 0.00014 -0.00173 0.00020 -0.00135 -0.00035 183 4XY -0.00043 -0.00092 0.00255 0.00148 -0.00006 184 4XZ 0.00015 -0.00037 0.00089 -0.00016 0.00045 185 4YZ 0.00010 0.00063 0.00064 0.00049 0.00008 186 22 H 1S 0.00685 -0.06446 -0.00541 -0.02859 0.00464 187 2S 0.01603 -0.06539 -0.00316 -0.02281 0.00252 188 23 H 1S -0.18647 0.14125 -0.01566 -0.03924 -0.06366 189 2S -0.16007 0.05177 0.00639 -0.02550 -0.05871 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00092 0.00121 118 4ZZ -0.00043 -0.00023 0.00151 119 4XY -0.00064 0.00014 0.00033 0.00141 120 4XZ 0.00026 -0.00074 0.00046 -0.00037 0.00146 121 4YZ -0.00069 0.00015 -0.00001 0.00049 -0.00020 122 16 O 1S -0.00380 0.00174 -0.00039 0.00465 -0.00465 123 2S 0.00965 -0.00386 0.00135 -0.01080 0.01076 124 2PX 0.00926 0.00793 -0.01376 0.00504 -0.02055 125 2PY 0.01152 -0.01637 0.00470 0.01090 0.01335 126 2PZ -0.02944 0.00705 0.02204 0.01436 -0.00272 127 3S 0.00849 -0.00073 0.00095 -0.01393 0.00879 128 3PX 0.00801 0.00474 -0.01099 0.00071 -0.01288 129 3PY 0.00762 -0.01099 0.00318 0.00639 0.00931 130 3PZ -0.02055 0.00450 0.01521 0.00859 0.00009 131 4XX -0.00042 -0.00005 0.00026 -0.00023 0.00014 132 4YY 0.00064 -0.00084 0.00020 0.00083 0.00062 133 4ZZ -0.00002 0.00015 -0.00022 -0.00003 -0.00023 134 4XY 0.00042 0.00031 -0.00030 0.00009 -0.00091 135 4XZ 0.00011 -0.00016 -0.00012 -0.00021 0.00050 136 4YZ -0.00104 0.00020 0.00103 0.00037 -0.00016 137 17 C 1S -0.00034 0.00082 -0.00094 -0.00144 0.00013 138 2S 0.00101 -0.00206 0.00202 0.00332 0.00032 139 2PX -0.00386 0.00327 -0.00309 -0.00434 -0.00285 140 2PY -0.00007 0.00247 -0.00304 -0.00830 0.00027 141 2PZ -0.00211 0.00263 -0.00301 -0.00414 -0.00258 142 3S -0.00068 -0.00156 0.00194 0.00322 -0.00130 143 3PX -0.00004 0.00139 -0.00271 -0.00244 -0.00116 144 3PY 0.00196 -0.00098 -0.00094 -0.00367 0.00181 145 3PZ -0.00337 0.00123 0.00121 -0.00076 0.00052 146 4XX -0.00065 -0.00013 0.00065 0.00022 0.00064 147 4YY -0.00010 0.00016 0.00024 -0.00002 -0.00026 148 4ZZ 0.00093 -0.00007 -0.00095 -0.00034 -0.00019 149 4XY -0.00014 -0.00051 0.00063 0.00040 0.00057 150 4XZ 0.00060 -0.00030 -0.00011 0.00024 0.00040 151 4YZ 0.00100 -0.00047 -0.00035 0.00007 0.00010 152 18 C 1S 0.00334 -0.00650 0.00325 0.00006 0.00133 153 2S -0.00791 0.01154 -0.00764 -0.00035 -0.00298 154 2PX 0.00044 0.00054 0.00157 0.01189 0.00038 155 2PY 0.01281 -0.00792 0.01034 -0.00434 0.00383 156 2PZ -0.00103 0.00117 -0.00326 -0.00404 -0.00036 157 3S -0.00497 0.01064 -0.00808 -0.00620 -0.00370 158 3PX 0.00091 -0.00166 0.00173 0.00660 0.00086 159 3PY 0.00322 -0.00294 0.00223 -0.00174 0.00145 160 3PZ 0.00048 -0.00086 -0.00152 -0.00466 0.00129 161 4XX 0.00057 -0.00030 0.00023 0.00013 0.00003 162 4YY -0.00030 -0.00002 -0.00030 -0.00011 0.00020 163 4ZZ 0.00023 -0.00030 0.00070 -0.00001 0.00016 164 4XY -0.00013 0.00011 0.00001 0.00016 -0.00047 165 4XZ 0.00003 0.00020 0.00016 0.00047 -0.00001 166 4YZ -0.00053 0.00017 0.00010 0.00046 -0.00008 167 19 H 1S 0.00209 0.00027 -0.00326 -0.00170 -0.00169 168 2S 0.00606 0.00021 -0.00693 -0.00342 -0.00275 169 20 H 1S -0.00343 0.00043 0.00163 0.00034 0.00048 170 2S -0.00560 0.00067 0.00389 0.00086 0.00190 171 21 O 1S 0.00008 -0.00110 -0.00032 -0.00021 0.00015 172 2S 0.00015 0.00171 0.00077 0.00017 -0.00040 173 2PX 0.00183 -0.00287 -0.00245 -0.00613 -0.00038 174 2PY 0.00105 -0.00510 -0.00004 -0.00393 0.00138 175 2PZ -0.00139 -0.00216 0.00311 -0.00420 0.00223 176 3S -0.00282 0.00275 0.00137 0.00078 -0.00185 177 3PX 0.00099 -0.00135 -0.00204 -0.00443 -0.00032 178 3PY 0.00126 -0.00388 -0.00021 -0.00247 0.00118 179 3PZ -0.00098 -0.00100 0.00215 -0.00168 0.00131 180 4XX -0.00008 0.00010 0.00000 -0.00043 0.00002 181 4YY 0.00013 0.00005 0.00001 0.00038 0.00010 182 4ZZ 0.00032 -0.00010 -0.00006 -0.00007 -0.00006 183 4XY -0.00033 0.00039 -0.00018 0.00031 -0.00007 184 4XZ -0.00004 0.00026 -0.00014 0.00002 -0.00007 185 4YZ -0.00012 0.00028 -0.00032 0.00034 -0.00012 186 22 H 1S 0.00320 0.00010 0.00217 -0.00196 0.00101 187 2S 0.00455 -0.00304 0.00384 -0.00050 0.00234 188 23 H 1S -0.01053 0.00071 0.00518 0.00526 0.00249 189 2S -0.00784 0.00042 0.00637 0.00509 0.00158 121 122 123 124 125 121 4YZ 0.00192 122 16 O 1S 0.00411 2.07618 123 2S -0.00900 -0.17850 0.50284 124 2PX 0.01303 -0.01014 0.02394 0.64515 125 2PY 0.00896 0.03984 -0.07524 -0.03049 0.65535 126 2PZ 0.00013 -0.00668 0.00661 -0.14434 -0.03038 127 3S -0.01632 -0.25096 0.60230 0.03561 -0.21781 128 3PX 0.00808 -0.00709 0.01618 0.40757 -0.04063 129 3PY 0.00496 0.02453 -0.04682 -0.03996 0.42105 130 3PZ -0.00120 -0.00547 0.00603 -0.14832 -0.03572 131 4XX 0.00011 -0.01517 -0.00285 -0.01112 -0.00440 132 4YY 0.00076 -0.01260 -0.00845 0.00200 0.03991 133 4ZZ 0.00040 -0.01338 -0.00665 0.00488 -0.00508 134 4XY 0.00052 -0.00151 0.00340 0.02748 -0.00692 135 4XZ 0.00007 -0.00388 0.00826 -0.00349 0.00140 136 4YZ 0.00014 -0.00128 0.00264 -0.00363 -0.00363 137 17 C 1S -0.00161 0.00253 -0.00451 -0.02608 -0.05687 138 2S 0.00379 -0.00045 -0.00086 0.05361 0.12371 139 2PX -0.00469 0.01571 -0.03882 -0.06898 -0.15493 140 2PY -0.00711 0.02599 -0.06164 -0.13535 -0.21757 141 2PZ -0.00333 0.01272 -0.02989 -0.05491 -0.12984 142 3S 0.00454 0.03009 -0.07563 0.02988 0.09736 143 3PX -0.00194 -0.00455 0.00989 -0.00334 -0.06177 144 3PY -0.00374 0.00231 -0.00224 -0.05793 -0.02677 145 3PZ -0.00251 -0.00388 0.00778 -0.06270 -0.04967 146 4XX -0.00027 0.00192 -0.00407 -0.02266 0.00310 147 4YY 0.00001 -0.00583 0.01415 0.01562 -0.00308 148 4ZZ 0.00011 0.00242 -0.00460 0.00566 -0.00106 149 4XY 0.00007 -0.00411 0.00982 -0.00386 0.02107 150 4XZ 0.00019 -0.00149 0.00386 0.00240 0.01226 151 4YZ 0.00031 -0.00370 0.00902 0.01697 0.01807 152 18 C 1S 0.00092 -0.00170 0.00688 -0.01129 0.02311 153 2S -0.00184 0.00532 -0.01586 0.02512 -0.05556 154 2PX -0.00492 0.00451 -0.01402 -0.06113 -0.02368 155 2PY -0.00032 -0.00148 0.01568 -0.03317 0.05522 156 2PZ 0.01424 0.00849 -0.01510 0.03705 -0.01512 157 3S -0.00373 -0.02093 0.04335 0.05119 -0.12318 158 3PX -0.00513 -0.00014 -0.00050 -0.05257 0.01698 159 3PY 0.00333 0.01010 -0.01708 0.00480 0.06515 160 3PZ 0.00743 -0.00033 0.00563 0.01407 0.02412 161 4XX 0.00053 0.00008 0.00015 0.00182 -0.00105 162 4YY -0.00017 -0.00110 0.00171 -0.00288 0.00510 163 4ZZ -0.00010 -0.00032 0.00077 -0.00245 0.00004 164 4XY 0.00046 0.00021 -0.00017 0.00613 -0.00393 165 4XZ 0.00008 0.00015 -0.00040 -0.00037 -0.00138 166 4YZ 0.00070 0.00028 -0.00062 0.00463 -0.00315 167 19 H 1S 0.00035 0.00931 -0.02050 0.01840 -0.01632 168 2S 0.00072 0.00624 -0.01122 0.06943 -0.03130 169 20 H 1S -0.00154 0.00961 -0.02408 -0.06455 -0.01485 170 2S -0.00332 0.00437 -0.01290 -0.11552 -0.03388 171 21 O 1S -0.00028 0.00109 -0.00195 -0.00527 0.01024 172 2S 0.00062 -0.00195 0.00450 0.01117 -0.02608 173 2PX -0.00463 -0.00528 0.01118 0.00487 0.00256 174 2PY -0.00315 -0.01024 0.02608 -0.00254 0.13373 175 2PZ -0.00355 -0.00818 0.01355 -0.01337 0.00508 176 3S 0.00011 -0.01340 0.02703 0.03647 -0.05654 177 3PX -0.00183 -0.00758 0.01777 0.01026 0.00255 178 3PY -0.00210 -0.00394 0.01066 -0.00298 0.10499 179 3PZ -0.00292 -0.00896 0.01652 -0.00438 0.00162 180 4XX 0.00020 0.00036 -0.00048 -0.00151 -0.00263 181 4YY 0.00032 0.00037 -0.00110 0.00120 0.00225 182 4ZZ -0.00041 -0.00009 0.00045 -0.00069 -0.00154 183 4XY 0.00021 0.00078 -0.00192 -0.00058 -0.00284 184 4XZ -0.00018 0.00018 -0.00057 -0.00082 -0.00315 185 4YZ 0.00000 0.00067 -0.00152 -0.00008 -0.00192 186 22 H 1S -0.00703 -0.00306 0.00877 -0.02394 0.02104 187 2S -0.00679 -0.00342 0.00947 -0.05278 0.04563 188 23 H 1S 0.01445 0.01447 -0.02977 0.01124 0.01621 189 2S 0.01087 0.01559 -0.03196 0.01327 0.01995 126 127 128 129 130 126 2PZ 0.72022 127 3S 0.06721 0.78071 128 3PX -0.16145 0.02001 0.26926 129 3PY -0.02521 -0.13594 -0.03778 0.27225 130 3PZ 0.47208 0.04978 -0.13925 -0.02463 0.31738 131 4XX 0.00269 -0.00429 -0.00626 -0.00237 0.00251 132 4YY -0.00149 -0.01842 -0.00011 0.02516 -0.00240 133 4ZZ -0.00921 -0.00831 0.00389 -0.00333 -0.00599 134 4XY -0.00421 0.00448 0.01702 -0.00531 -0.00482 135 4XZ -0.00622 0.00783 -0.00161 0.00119 -0.00353 136 4YZ 0.02891 0.00456 -0.00471 -0.00265 0.01831 137 17 C 1S -0.02095 0.02394 -0.00776 -0.03330 -0.00553 138 2S 0.04207 -0.05729 0.01831 0.07211 0.01203 139 2PX -0.05106 -0.02302 -0.04529 -0.09128 -0.01367 140 2PY -0.12332 -0.03414 -0.05823 -0.13576 -0.05902 141 2PZ -0.04620 -0.02405 -0.01619 -0.07873 -0.03730 142 3S 0.02561 -0.14017 0.00659 0.05669 0.00320 143 3PX -0.04210 0.01963 0.00009 -0.03679 -0.02172 144 3PY -0.05444 0.00611 -0.02777 -0.01406 -0.02850 145 3PZ 0.04139 0.02120 -0.03903 -0.02880 0.02879 146 4XX 0.00988 -0.00570 -0.01591 0.00256 0.00881 147 4YY 0.01265 0.02218 0.00914 -0.00224 0.00756 148 4ZZ -0.02448 -0.00934 0.00639 -0.00083 -0.01721 149 4XY 0.01709 0.00852 -0.00521 0.01364 0.01055 150 4XZ -0.00468 0.00182 0.00184 0.00742 -0.00351 151 4YZ -0.01149 0.00744 0.01056 0.01159 -0.00947 152 18 C 1S 0.00028 -0.00348 -0.00844 0.01444 0.00115 153 2S 0.00151 -0.00640 0.01944 -0.03835 -0.00089 154 2PX 0.03611 -0.01627 -0.05374 -0.01765 0.03429 155 2PY -0.04722 -0.02766 -0.01920 0.03848 -0.03680 156 2PZ -0.04998 -0.06712 0.04040 -0.01585 -0.04200 157 3S -0.01939 0.07283 0.04118 -0.08176 -0.01979 158 3PX 0.03404 0.00581 -0.04437 0.01212 0.02813 159 3PY -0.03691 -0.05142 0.00787 0.04293 -0.02798 160 3PZ -0.04134 -0.02525 0.01919 0.01376 -0.03336 161 4XX -0.00139 -0.00282 0.00099 -0.00126 -0.00097 162 4YY -0.00216 0.00275 -0.00135 0.00388 -0.00100 163 4ZZ 0.00311 0.00137 -0.00204 0.00021 0.00215 164 4XY 0.00420 -0.00078 0.00443 -0.00247 0.00168 165 4XZ 0.00223 -0.00185 -0.00032 -0.00119 0.00131 166 4YZ 0.00355 -0.00010 0.00183 -0.00210 0.00292 167 19 H 1S -0.06943 -0.04836 0.02303 -0.01180 -0.05865 168 2S -0.15348 -0.03386 0.06504 -0.02176 -0.11351 169 20 H 1S 0.03286 -0.03548 -0.05461 -0.00706 0.03279 170 2S 0.08046 -0.00272 -0.08796 -0.01707 0.06956 171 21 O 1S -0.00817 -0.01340 -0.00758 0.00395 -0.00896 172 2S 0.01354 0.02703 0.01776 -0.01066 0.01652 173 2PX -0.01338 0.03648 0.01026 0.00299 -0.00439 174 2PY -0.00501 0.05653 -0.00254 0.10499 -0.00157 175 2PZ -0.00309 0.06552 -0.00555 0.01093 0.00305 176 3S 0.06550 0.08682 0.02981 -0.02659 0.05449 177 3PX -0.00556 0.02982 0.01246 0.00208 -0.00317 178 3PY -0.01088 0.02657 -0.00206 0.07983 -0.00644 179 3PZ 0.00304 0.05451 -0.00317 0.00647 0.00588 180 4XX -0.00252 -0.00156 -0.00042 -0.00146 -0.00165 181 4YY 0.00013 -0.00514 0.00044 0.00014 -0.00055 182 4ZZ -0.00397 0.00064 -0.00013 -0.00079 -0.00280 183 4XY 0.00053 -0.00246 -0.00026 -0.00212 0.00018 184 4XZ -0.00109 -0.00049 -0.00026 -0.00196 -0.00058 185 4YZ -0.00007 -0.00245 -0.00048 -0.00160 0.00034 186 22 H 1S -0.01036 0.01592 -0.01604 0.01676 -0.00763 187 2S 0.00024 0.01445 -0.03621 0.03325 0.00110 188 23 H 1S 0.04510 -0.07662 0.00076 0.00845 0.03447 189 2S 0.07784 -0.06610 -0.00485 0.00928 0.05419 131 132 133 134 135 131 4XX 0.00091 132 4YY -0.00023 0.00284 133 4ZZ 0.00005 -0.00017 0.00080 134 4XY -0.00031 -0.00023 0.00027 0.00152 135 4XZ 0.00009 -0.00003 0.00010 -0.00013 0.00046 136 4YZ 0.00020 -0.00016 -0.00026 0.00008 -0.00022 137 17 C 1S -0.00017 -0.00695 0.00038 -0.00346 -0.00129 138 2S -0.00015 0.01275 -0.00093 0.00652 0.00178 139 2PX 0.00923 -0.01218 0.00033 0.00199 0.00188 140 2PY 0.00197 -0.01033 0.00152 -0.00371 -0.00117 141 2PZ -0.00008 -0.00977 0.00865 -0.00409 0.00326 142 3S 0.00151 0.01015 0.00086 0.00483 0.00060 143 3PX 0.00286 -0.00463 0.00017 0.00161 0.00134 144 3PY 0.00041 -0.00148 -0.00027 -0.00227 0.00016 145 3PZ 0.00037 -0.00392 0.00163 -0.00295 0.00143 146 4XX 0.00070 0.00011 -0.00055 -0.00078 0.00001 147 4YY -0.00058 -0.00024 -0.00042 0.00059 -0.00028 148 4ZZ -0.00021 -0.00002 0.00087 0.00002 0.00032 149 4XY 0.00001 0.00090 -0.00037 -0.00034 0.00020 150 4XZ -0.00048 0.00093 -0.00018 -0.00019 -0.00002 151 4YZ -0.00037 0.00083 -0.00005 0.00050 0.00026 152 18 C 1S 0.00025 0.00137 0.00094 0.00075 0.00001 153 2S -0.00003 -0.00221 -0.00099 -0.00160 0.00001 154 2PX -0.00308 -0.00102 0.00183 -0.00269 0.00105 155 2PY 0.00381 0.00242 0.00240 0.00545 -0.00122 156 2PZ 0.00442 0.00138 0.00014 0.00043 0.00015 157 3S 0.00101 -0.00652 -0.00173 0.00092 -0.00037 158 3PX -0.00154 0.00010 0.00020 -0.00255 0.00089 159 3PY 0.00211 0.00345 0.00135 0.00148 0.00016 160 3PZ 0.00297 0.00205 -0.00035 0.00006 0.00045 161 4XX -0.00008 0.00013 0.00032 0.00033 -0.00004 162 4YY 0.00010 0.00005 -0.00010 -0.00039 0.00026 163 4ZZ 0.00000 0.00001 -0.00006 0.00018 -0.00014 164 4XY 0.00043 -0.00038 0.00007 0.00031 -0.00002 165 4XZ 0.00002 0.00010 -0.00006 0.00007 -0.00007 166 4YZ -0.00020 -0.00032 0.00041 0.00020 0.00018 167 19 H 1S -0.00113 0.00014 0.00588 0.00053 0.00274 168 2S -0.00189 -0.00155 0.00649 0.00152 0.00224 169 20 H 1S 0.00590 -0.00056 -0.00255 0.00180 0.00101 170 2S 0.00509 -0.00314 -0.00312 -0.00188 0.00033 171 21 O 1S 0.00036 0.00037 -0.00009 -0.00078 0.00018 172 2S -0.00048 -0.00110 0.00045 0.00192 -0.00057 173 2PX -0.00151 0.00120 -0.00069 0.00058 -0.00082 174 2PY 0.00263 -0.00225 0.00154 -0.00284 0.00315 175 2PZ -0.00252 0.00013 -0.00397 -0.00053 -0.00109 176 3S -0.00156 -0.00514 0.00065 0.00246 -0.00049 177 3PX -0.00042 0.00044 -0.00013 0.00026 -0.00026 178 3PY 0.00146 -0.00014 0.00079 -0.00212 0.00196 179 3PZ -0.00165 -0.00055 -0.00280 -0.00018 -0.00058 180 4XX 0.00043 -0.00025 -0.00001 0.00007 0.00003 181 4YY -0.00025 0.00084 -0.00024 0.00014 -0.00015 182 4ZZ -0.00001 -0.00024 0.00024 0.00000 0.00009 183 4XY -0.00007 -0.00014 0.00000 -0.00029 -0.00002 184 4XZ 0.00003 -0.00015 0.00009 0.00002 0.00004 185 4YZ 0.00000 -0.00011 0.00007 -0.00012 0.00001 186 22 H 1S 0.00023 0.00070 -0.00082 0.00086 -0.00087 187 2S 0.00020 0.00210 -0.00164 -0.00055 -0.00075 188 23 H 1S 0.00295 0.00083 0.00551 0.00289 0.00380 189 2S 0.00082 0.00169 0.00393 0.00304 0.00136 136 137 138 139 140 136 4YZ 0.00145 137 17 C 1S -0.00313 2.05026 138 2S 0.00589 -0.06625 0.34527 139 2PX -0.00459 -0.01677 0.03086 0.41375 140 2PY -0.00428 0.00000 0.00000 0.00000 0.28615 141 2PZ 0.00290 -0.01391 0.02448 -0.04564 -0.00004 142 3S 0.00463 -0.15485 0.26801 0.04862 -0.00001 143 3PX -0.00243 -0.00885 0.02082 0.15121 0.00000 144 3PY -0.00218 0.00000 -0.00001 0.00000 0.07633 145 3PZ 0.00304 -0.00985 0.01968 -0.00460 -0.00002 146 4XX 0.00004 -0.01755 -0.00015 0.01936 0.00000 147 4YY 0.00049 -0.01289 -0.01084 -0.01728 0.00001 148 4ZZ -0.00070 -0.01808 0.00087 -0.00529 -0.00001 149 4XY 0.00059 0.00000 0.00000 0.00000 -0.02186 150 4XZ -0.00028 0.00141 -0.00310 -0.01689 0.00000 151 4YZ -0.00049 0.00000 0.00000 0.00000 -0.01759 152 18 C 1S 0.00085 -0.00286 0.00551 -0.01074 0.00156 153 2S -0.00185 0.00527 -0.01464 0.02711 -0.00327 154 2PX -0.00176 0.00857 -0.02217 0.02420 -0.03590 155 2PY 0.00417 -0.00963 0.03012 -0.01865 -0.01881 156 2PZ -0.00010 0.00325 -0.00698 0.02244 -0.03850 157 3S -0.00063 0.00621 -0.00846 0.03895 0.01681 158 3PX -0.00064 0.00552 -0.01060 0.01582 -0.03005 159 3PY 0.00049 -0.00655 0.01475 -0.00210 -0.02935 160 3PZ -0.00007 0.00075 0.00350 0.00872 -0.02478 161 4XX 0.00012 -0.00034 0.00101 -0.00386 0.00007 162 4YY -0.00028 0.00082 -0.00206 0.00326 -0.00247 163 4ZZ 0.00032 -0.00094 0.00202 -0.00308 0.00304 164 4XY 0.00034 0.00144 -0.00332 0.00434 -0.00830 165 4XZ 0.00012 0.00014 0.00031 -0.00285 -0.00027 166 4YZ 0.00000 0.00161 -0.00379 0.00469 -0.00711 167 19 H 1S 0.00174 -0.06117 0.12669 -0.04752 -0.00006 168 2S -0.00291 -0.01243 0.03678 -0.05628 -0.00005 169 20 H 1S 0.00002 -0.06080 0.12645 0.26026 0.00001 170 2S 0.00091 -0.01284 0.03653 0.20701 0.00001 171 21 O 1S -0.00067 0.00253 -0.00045 0.01570 -0.02600 172 2S 0.00152 -0.00451 -0.00086 -0.03882 0.06166 173 2PX 0.00008 -0.02607 0.05360 -0.06896 0.13537 174 2PY -0.00192 0.05689 -0.12375 0.15495 -0.21770 175 2PZ 0.00007 -0.02093 0.04202 -0.05098 0.12325 176 3S 0.00245 0.02394 -0.05729 -0.02301 0.03414 177 3PX 0.00048 -0.00776 0.01831 -0.04528 0.05824 178 3PY -0.00160 0.03330 -0.07213 0.09128 -0.13583 179 3PZ -0.00033 -0.00551 0.01200 -0.01363 0.05898 180 4XX 0.00000 -0.00017 -0.00015 0.00923 -0.00197 181 4YY 0.00011 -0.00695 0.01276 -0.01219 0.01034 182 4ZZ -0.00007 0.00038 -0.00093 0.00033 -0.00152 183 4XY -0.00012 0.00346 -0.00652 -0.00199 -0.00371 184 4XZ -0.00001 -0.00129 0.00177 0.00188 0.00117 185 4YZ -0.00027 0.00313 -0.00588 0.00459 -0.00427 186 22 H 1S 0.00082 -0.00715 0.01920 -0.02100 0.02879 187 2S 0.00089 -0.00724 0.02009 -0.02943 0.03088 188 23 H 1S 0.00318 -0.00715 0.01920 -0.02101 -0.02878 189 2S 0.00426 -0.00724 0.02009 -0.02945 -0.03087 141 142 143 144 145 141 2PZ 0.43025 142 3S 0.04447 0.24104 143 3PX -0.01032 0.01740 0.06178 144 3PY -0.00002 0.00000 0.00000 0.02824 145 3PZ 0.14692 0.01837 -0.00186 -0.00001 0.06597 146 4XX -0.01354 0.00195 0.00497 0.00000 -0.00070 147 4YY -0.01425 -0.01285 -0.00564 0.00000 -0.00463 148 4ZZ 0.02498 0.00369 -0.00020 0.00000 0.00437 149 4XY 0.00000 0.00000 0.00000 -0.00446 0.00000 150 4XZ -0.00727 -0.00487 -0.00561 0.00000 -0.00354 151 4YZ -0.00001 0.00000 0.00000 -0.00322 0.00000 152 18 C 1S -0.00789 0.00916 -0.00767 0.00142 -0.00599 153 2S 0.01967 -0.01113 0.01352 -0.00370 0.01156 154 2PX 0.03152 -0.03638 0.01042 -0.03145 0.02420 155 2PY -0.01824 0.04924 -0.01854 -0.00045 -0.01697 156 2PZ 0.00445 -0.01051 0.01600 -0.03305 -0.00494 157 3S 0.03286 0.00494 0.01858 0.00775 0.00393 158 3PX 0.02374 -0.01256 0.00433 -0.01065 0.01437 159 3PY -0.00005 0.02170 -0.00228 -0.00455 -0.00797 160 3PZ -0.00321 0.00914 0.00598 -0.00934 -0.01066 161 4XX -0.00211 -0.00068 -0.00004 -0.00196 -0.00337 162 4YY 0.00263 -0.00155 0.00139 0.00098 0.00123 163 4ZZ -0.00300 0.00194 -0.00271 0.00094 0.00121 164 4XY 0.00413 -0.00322 0.00244 -0.00366 0.00075 165 4XZ -0.00257 -0.00130 -0.00115 -0.00181 0.00052 166 4YZ 0.00333 -0.00454 0.00194 -0.00374 0.00251 167 19 H 1S 0.27269 0.11463 -0.00620 -0.00002 0.08428 168 2S 0.22141 0.03796 -0.00509 -0.00001 0.04643 169 20 H 1S -0.09723 0.11099 0.09152 0.00000 -0.01244 170 2S -0.09002 0.03442 0.06490 0.00000 -0.00122 171 21 O 1S 0.01270 0.03009 -0.00455 -0.00230 -0.00388 172 2S -0.02986 -0.07563 0.00989 0.00224 0.00778 173 2PX -0.05483 0.02988 -0.00332 0.05796 -0.06268 174 2PY 0.12977 -0.09738 0.06178 -0.02682 0.04965 175 2PZ -0.04608 0.02557 -0.04208 0.05441 0.04144 176 3S -0.02403 -0.14017 0.01964 -0.00612 0.02120 177 3PX -0.01615 0.00658 0.00010 0.02779 -0.03902 178 3PY 0.07869 -0.05669 0.03679 -0.01409 0.02879 179 3PZ -0.03723 0.00318 -0.02171 0.02848 0.02882 180 4XX -0.00008 0.00151 0.00285 -0.00041 0.00037 181 4YY -0.00977 0.01015 -0.00463 0.00148 -0.00392 182 4ZZ 0.00865 0.00086 0.00017 0.00027 0.00163 183 4XY 0.00408 -0.00483 -0.00161 -0.00228 0.00294 184 4XZ 0.00326 0.00060 0.00134 -0.00016 0.00143 185 4YZ -0.00291 -0.00463 0.00243 -0.00218 -0.00304 186 22 H 1S -0.01804 0.03015 -0.01587 0.02333 -0.00584 187 2S -0.03035 0.02688 -0.02051 0.02320 -0.00575 188 23 H 1S -0.01806 0.03015 -0.01587 -0.02332 -0.00586 189 2S -0.03037 0.02688 -0.02051 -0.02320 -0.00577 146 147 148 149 150 146 4XX 0.00298 147 4YY -0.00106 0.00328 148 4ZZ -0.00152 -0.00126 0.00313 149 4XY 0.00000 0.00000 0.00000 0.00256 150 4XZ -0.00051 0.00070 0.00017 0.00000 0.00121 151 4YZ 0.00000 0.00000 0.00000 0.00089 0.00000 152 18 C 1S -0.00117 0.00193 -0.00105 0.00082 0.00009 153 2S 0.00290 -0.00431 0.00196 -0.00192 0.00007 154 2PX 0.00675 -0.00949 0.00517 -0.00034 0.00371 155 2PY 0.00176 -0.00461 0.00182 0.00096 -0.00017 156 2PZ 0.00522 -0.00668 0.00335 -0.00274 0.00217 157 3S -0.00077 -0.00356 0.00368 -0.00093 -0.00219 158 3PX 0.00230 -0.00419 0.00238 0.00328 0.00069 159 3PY -0.00068 -0.00169 0.00184 0.00219 -0.00038 160 3PZ 0.00102 -0.00291 0.00200 0.00140 0.00041 161 4XX -0.00065 -0.00010 0.00093 0.00014 0.00060 162 4YY -0.00013 0.00016 -0.00007 0.00051 -0.00030 163 4ZZ 0.00065 0.00024 -0.00095 -0.00063 -0.00011 164 4XY -0.00022 0.00002 0.00034 0.00040 -0.00024 165 4XZ 0.00064 -0.00026 -0.00019 -0.00057 0.00040 166 4YZ 0.00026 -0.00001 -0.00011 0.00007 -0.00019 167 19 H 1S -0.01191 -0.01208 0.02013 0.00000 -0.00306 168 2S -0.01577 -0.00799 0.02236 0.00000 0.00001 169 20 H 1S 0.01811 -0.01218 -0.00986 0.00000 -0.00985 170 2S 0.01906 -0.00778 -0.01302 0.00000 -0.00807 171 21 O 1S 0.00192 -0.00584 0.00242 0.00411 -0.00149 172 2S -0.00408 0.01416 -0.00461 -0.00982 0.00386 173 2PX -0.02266 0.01563 0.00565 0.00386 0.00240 174 2PY -0.00310 0.00306 0.00108 0.02109 -0.01225 175 2PZ 0.00988 0.01265 -0.02447 -0.01708 -0.00469 176 3S -0.00570 0.02219 -0.00934 -0.00852 0.00182 177 3PX -0.01591 0.00915 0.00638 0.00522 0.00184 178 3PY -0.00256 0.00223 0.00085 0.01364 -0.00741 179 3PZ 0.00881 0.00755 -0.01720 -0.01054 -0.00351 180 4XX 0.00070 -0.00058 -0.00021 -0.00001 -0.00048 181 4YY 0.00011 -0.00024 -0.00002 -0.00090 0.00093 182 4ZZ -0.00055 -0.00042 0.00087 0.00038 -0.00018 183 4XY 0.00078 -0.00059 -0.00002 -0.00034 0.00019 184 4XZ 0.00001 -0.00028 0.00032 -0.00020 -0.00002 185 4YZ -0.00004 -0.00049 0.00070 0.00059 0.00028 186 22 H 1S -0.00030 0.00069 -0.00179 -0.00046 -0.00077 187 2S 0.00136 0.00106 -0.00354 -0.00047 0.00008 188 23 H 1S -0.00030 0.00069 -0.00179 0.00046 -0.00077 189 2S 0.00136 0.00106 -0.00354 0.00047 0.00008 151 152 153 154 155 151 4YZ 0.00235 152 18 C 1S 0.00005 2.05308 153 2S -0.00007 -0.06286 0.33270 154 2PX -0.00362 0.01221 -0.01740 0.34242 155 2PY 0.00213 0.00372 -0.01183 -0.03435 0.42495 156 2PZ 0.00096 0.01529 -0.02932 -0.02637 -0.03326 157 3S -0.00003 -0.18263 0.28152 -0.10223 0.01676 158 3PX -0.00071 0.01806 -0.03506 0.16256 -0.02862 159 3PY 0.00251 0.00865 -0.00449 -0.04634 0.11591 160 3PZ 0.00199 -0.00183 -0.01475 -0.08399 0.00913 161 4XX -0.00100 -0.01179 -0.01278 0.01049 0.00658 162 4YY 0.00047 -0.01784 0.00092 -0.00642 -0.01079 163 4ZZ 0.00035 -0.01474 -0.00577 -0.00130 0.01203 164 4XY 0.00007 0.00063 -0.00128 0.00331 0.00291 165 4XZ -0.00010 -0.00316 0.00735 0.01278 0.00825 166 4YZ 0.00031 0.00409 -0.00842 0.01117 -0.00861 167 19 H 1S -0.00001 -0.00336 0.00713 0.01367 0.00473 168 2S -0.00001 -0.00355 0.00663 0.01010 -0.00001 169 20 H 1S 0.00000 -0.00384 0.01011 0.01755 0.00516 170 2S 0.00000 -0.00333 0.01010 0.03701 -0.00500 171 21 O 1S 0.00370 0.00440 -0.00606 -0.02847 -0.00710 172 2S -0.00901 -0.00852 0.00924 0.06320 0.02706 173 2PX -0.01696 0.05347 -0.11537 -0.17432 -0.10186 174 2PY 0.01807 0.02652 -0.05417 -0.10042 -0.03207 175 2PZ 0.01152 0.03344 -0.06345 -0.17952 -0.06459 176 3S -0.00743 0.01976 -0.03004 0.06687 -0.04148 177 3PX -0.01055 0.02331 -0.05692 -0.11110 -0.05493 178 3PY 0.01158 0.01933 -0.04007 -0.07237 -0.02489 179 3PZ 0.00949 0.01437 -0.02656 -0.08928 -0.03615 180 4XX 0.00037 -0.00354 0.00550 -0.00642 0.00750 181 4YY -0.00083 -0.00154 0.00155 0.00411 0.00065 182 4ZZ 0.00005 -0.00135 0.00111 0.00187 0.00511 183 4XY 0.00050 -0.00430 0.00853 0.00883 -0.00299 184 4XZ -0.00026 -0.00485 0.00793 0.00432 0.00345 185 4YZ -0.00050 -0.00278 0.00508 0.01112 -0.00357 186 22 H 1S 0.00104 -0.06851 0.13599 -0.06396 0.17722 187 2S 0.00100 -0.02081 0.04575 -0.03221 0.14033 188 23 H 1S -0.00103 0.01584 -0.03400 0.00133 0.04278 189 2S -0.00100 0.02042 -0.03841 0.01784 0.06079 156 157 158 159 160 156 2PZ 0.38142 157 3S -0.01914 0.32946 158 3PX -0.07934 -0.06617 0.10158 159 3PY 0.01845 -0.00399 -0.02836 0.05235 160 3PZ 0.17267 0.02106 -0.06435 0.02386 0.10251 161 4XX 0.01243 -0.01158 0.00265 0.00137 0.00385 162 4YY -0.00731 0.00190 -0.00013 -0.00109 -0.00151 163 4ZZ -0.00264 -0.00443 -0.00102 0.00183 -0.00151 164 4XY 0.01002 -0.00205 0.00044 0.00252 0.00359 165 4XZ 0.00500 0.00170 0.00273 0.00090 -0.00123 166 4YZ 0.01035 -0.01344 0.00365 -0.00195 0.00119 167 19 H 1S 0.00980 0.02135 0.00979 0.00998 0.00641 168 2S 0.02427 0.02863 0.00540 0.01228 0.01651 169 20 H 1S 0.01064 0.00620 0.00876 0.00012 0.00252 170 2S -0.00067 -0.00749 0.01892 -0.01028 -0.01066 171 21 O 1S -0.02255 0.03805 0.00244 -0.01032 0.01023 172 2S 0.05292 -0.09416 -0.01027 0.02200 -0.02383 173 2PX -0.17491 -0.03582 -0.03096 -0.01253 -0.03241 174 2PY -0.06912 -0.06626 0.00315 0.04639 -0.00298 175 2PZ -0.08394 -0.06661 -0.07833 -0.02619 -0.03389 176 3S 0.04154 -0.16172 -0.00495 0.00944 -0.04391 177 3PX -0.08190 -0.00106 -0.02337 -0.00017 -0.00306 178 3PY -0.05182 -0.04605 0.00136 0.02972 -0.00269 179 3PZ -0.05853 -0.03823 -0.03830 -0.01831 -0.02957 180 4XX 0.00693 0.00724 -0.00463 0.00315 0.00482 181 4YY 0.00356 0.00302 -0.00024 -0.00240 0.00102 182 4ZZ -0.00886 0.00321 0.00317 0.00102 -0.00316 183 4XY 0.00990 0.00471 0.00136 -0.00194 0.00193 184 4XZ -0.00099 0.00513 0.00078 0.00074 -0.00172 185 4YZ 0.00224 0.00371 0.00503 -0.00150 -0.00018 186 22 H 1S -0.18646 0.14124 -0.01563 0.03926 -0.06366 187 2S -0.16005 0.05177 0.00640 0.02552 -0.05870 188 23 H 1S 0.00687 -0.06446 -0.00540 0.02859 0.00464 189 2S 0.01605 -0.06541 -0.00314 0.02281 0.00251 161 162 163 164 165 161 4XX 0.00284 162 4YY -0.00092 0.00121 163 4ZZ -0.00043 -0.00023 0.00151 164 4XY 0.00064 -0.00014 -0.00033 0.00141 165 4XZ 0.00027 -0.00074 0.00046 0.00037 0.00146 166 4YZ 0.00069 -0.00015 0.00001 0.00049 0.00020 167 19 H 1S 0.00209 0.00027 -0.00326 0.00170 -0.00169 168 2S 0.00606 0.00021 -0.00693 0.00342 -0.00275 169 20 H 1S -0.00343 0.00043 0.00163 -0.00034 0.00048 170 2S -0.00560 0.00067 0.00389 -0.00086 0.00190 171 21 O 1S -0.00380 0.00174 -0.00040 -0.00464 -0.00465 172 2S 0.00966 -0.00386 0.00135 0.01079 0.01077 173 2PX 0.00926 0.00794 -0.01377 -0.00503 -0.02056 174 2PY -0.01150 0.01635 -0.00470 0.01091 -0.01334 175 2PZ -0.02945 0.00706 0.02204 -0.01435 -0.00273 176 3S 0.00849 -0.00074 0.00096 0.01392 0.00880 177 3PX 0.00800 0.00475 -0.01100 -0.00071 -0.01289 178 3PY -0.00762 0.01098 -0.00318 0.00640 -0.00931 179 3PZ -0.02055 0.00451 0.01521 -0.00858 0.00008 180 4XX -0.00042 -0.00005 0.00026 0.00023 0.00014 181 4YY 0.00064 -0.00084 0.00020 -0.00083 0.00062 182 4ZZ -0.00002 0.00015 -0.00022 0.00003 -0.00023 183 4XY -0.00042 -0.00031 0.00030 0.00009 0.00091 184 4XZ 0.00011 -0.00016 -0.00012 0.00021 0.00050 185 4YZ 0.00104 -0.00020 -0.00103 0.00037 0.00017 186 22 H 1S -0.01054 0.00072 0.00518 -0.00525 0.00248 187 2S -0.00785 0.00042 0.00637 -0.00508 0.00157 188 23 H 1S 0.00320 0.00010 0.00218 0.00196 0.00102 189 2S 0.00456 -0.00305 0.00384 0.00050 0.00235 166 167 168 169 170 166 4YZ 0.00192 167 19 H 1S -0.00035 0.22259 168 2S -0.00071 0.17751 0.18520 169 20 H 1S 0.00154 -0.04414 -0.08442 0.22294 170 2S 0.00332 -0.07675 -0.10988 0.17145 0.16169 171 21 O 1S -0.00411 0.00931 0.00624 0.00961 0.00437 172 2S 0.00899 -0.02050 -0.01122 -0.02408 -0.01290 173 2PX -0.01301 0.01841 0.06945 -0.06455 -0.11553 174 2PY 0.00898 0.01635 0.03136 0.01484 0.03385 175 2PZ -0.00013 -0.06943 -0.15347 0.03287 0.08049 176 3S 0.01631 -0.04835 -0.03386 -0.03548 -0.00271 177 3PX -0.00807 0.02304 0.06505 -0.05461 -0.08797 178 3PY 0.00496 0.01182 0.02180 0.00705 0.01705 179 3PZ 0.00120 -0.05865 -0.11351 0.03280 0.06958 180 4XX -0.00011 -0.00113 -0.00189 0.00590 0.00509 181 4YY -0.00076 0.00014 -0.00155 -0.00056 -0.00314 182 4ZZ -0.00040 0.00588 0.00649 -0.00255 -0.00312 183 4XY 0.00052 -0.00053 -0.00153 -0.00180 0.00188 184 4XZ -0.00007 0.00274 0.00223 0.00101 0.00033 185 4YZ 0.00014 -0.00174 0.00291 -0.00002 -0.00091 186 22 H 1S -0.01446 -0.00723 -0.01838 -0.00031 -0.00120 187 2S -0.01087 -0.01713 -0.03208 0.00210 0.00684 188 23 H 1S 0.00703 -0.00723 -0.01837 -0.00031 -0.00121 189 2S 0.00678 -0.01712 -0.03206 0.00209 0.00682 171 172 173 174 175 171 21 O 1S 2.07618 172 2S -0.17850 0.50284 173 2PX -0.01014 0.02395 0.64515 174 2PY -0.03984 0.07524 0.03055 0.65530 175 2PZ -0.00669 0.00664 -0.14434 0.03036 0.72027 176 3S -0.25096 0.60230 0.03561 0.21778 0.06727 177 3PX -0.00709 0.01618 0.40758 0.04071 -0.16144 178 3PY -0.02453 0.04682 0.04003 0.42101 0.02521 179 3PZ -0.00548 0.00604 -0.14831 0.03571 0.47214 180 4XX -0.01517 -0.00285 -0.01112 0.00440 0.00270 181 4YY -0.01260 -0.00845 0.00200 -0.03990 -0.00149 182 4ZZ -0.01338 -0.00665 0.00488 0.00508 -0.00923 183 4XY 0.00151 -0.00341 -0.02748 -0.00692 0.00421 184 4XZ -0.00388 0.00826 -0.00350 -0.00140 -0.00622 185 4YZ 0.00128 -0.00264 0.00363 -0.00364 -0.02890 186 22 H 1S 0.01447 -0.02977 0.01122 -0.01622 0.04511 187 2S 0.01558 -0.03194 0.01324 -0.01996 0.07788 188 23 H 1S -0.00306 0.00877 -0.02394 -0.02104 -0.01039 189 2S -0.00342 0.00947 -0.05278 -0.04565 0.00019 176 177 178 179 180 176 3S 0.78073 177 3PX 0.02000 0.26927 178 3PY 0.13593 0.03785 0.27222 179 3PZ 0.04982 -0.13924 0.02463 0.31743 180 4XX -0.00429 -0.00626 0.00237 0.00251 0.00091 181 4YY -0.01842 -0.00011 -0.02516 -0.00240 -0.00023 182 4ZZ -0.00832 0.00390 0.00333 -0.00600 0.00005 183 4XY -0.00449 -0.01702 -0.00531 0.00482 0.00031 184 4XZ 0.00783 -0.00162 -0.00119 -0.00353 0.00009 185 4YZ -0.00456 0.00470 -0.00266 -0.01831 -0.00020 186 22 H 1S -0.07661 0.00075 -0.00846 0.03448 0.00295 187 2S -0.06608 -0.00487 -0.00929 0.05423 0.00082 188 23 H 1S 0.01592 -0.01604 -0.01676 -0.00765 0.00023 189 2S 0.01444 -0.03621 -0.03326 0.00106 0.00020 181 182 183 184 185 181 4YY 0.00284 182 4ZZ -0.00017 0.00080 183 4XY 0.00023 -0.00027 0.00152 184 4XZ -0.00003 0.00010 0.00013 0.00046 185 4YZ 0.00016 0.00026 0.00008 0.00022 0.00145 186 22 H 1S 0.00083 0.00551 -0.00289 0.00380 -0.00318 187 2S 0.00169 0.00393 -0.00304 0.00136 -0.00427 188 23 H 1S 0.00070 -0.00082 -0.00086 -0.00087 -0.00082 189 2S 0.00210 -0.00164 0.00055 -0.00075 -0.00089 186 187 188 189 186 22 H 1S 0.21684 187 2S 0.15544 0.12979 188 23 H 1S -0.01063 -0.01046 0.21684 189 2S -0.01045 -0.00725 0.15543 0.12976 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.01340 0.32265 3 2PX 0.00000 0.00000 0.37618 4 2PY 0.00000 0.00000 0.00000 0.41170 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38736 6 3S -0.03015 0.20198 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10029 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07898 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10137 10 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00210 0.00000 0.00000 0.00000 12 4ZZ -0.00123 -0.00449 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 -0.00048 0.00000 -0.00260 0.00000 17 2S -0.00048 0.00983 0.00000 0.04013 0.00000 18 2PX 0.00000 0.00000 0.01252 0.00000 0.00000 19 2PY -0.00260 0.04013 0.00000 0.09631 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01027 21 3S -0.00020 0.01186 0.00000 0.03133 0.00000 22 3PX 0.00000 0.00000 0.02372 0.00000 0.00000 23 3PY -0.00168 0.02393 0.00000 0.01764 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01949 25 4XX 0.00000 -0.00044 0.00000 -0.00107 0.00000 26 4YY -0.00026 0.00350 0.00000 0.00205 0.00000 27 4ZZ 0.00000 -0.00045 0.00000 -0.00108 0.00000 28 4XY 0.00000 0.00000 0.00200 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 0.00211 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00031 -0.00006 33 2PX 0.00000 -0.00010 0.00001 -0.00025 -0.00010 34 2PY 0.00000 -0.00024 -0.00003 -0.00052 -0.00004 35 2PZ 0.00000 -0.00006 -0.00007 -0.00011 0.00000 36 3S 0.00003 -0.00116 -0.00125 -0.00159 -0.00089 37 3PX 0.00003 -0.00083 -0.00001 -0.00122 -0.00095 38 3PY 0.00004 -0.00145 -0.00066 0.00079 -0.00029 39 3PZ 0.00004 -0.00057 -0.00109 -0.00153 -0.00024 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 49 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 50 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 51 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 52 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 53 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 54 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 66 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00374 67 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 68 3PY 0.00000 0.00003 0.00001 0.00012 0.00009 69 3PZ 0.00012 -0.00211 -0.00313 0.00004 -0.00191 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00057 -0.00140 -0.00060 -0.00088 77 2S -0.00053 0.01123 0.02027 0.00922 0.01268 78 2PX -0.00132 0.02036 0.00211 0.01743 0.03756 79 2PY -0.00062 0.00863 0.01699 -0.00046 0.00689 80 2PZ -0.00089 0.01337 0.03195 0.00914 0.00069 81 3S -0.00052 0.01124 0.02306 0.00560 0.01237 82 3PX -0.00090 0.01201 0.00115 0.00771 0.01954 83 3PY -0.00052 0.00619 0.00725 -0.00014 0.00223 84 3PZ -0.00035 0.00406 0.01357 0.00383 0.00204 85 4XX -0.00004 0.00053 -0.00101 0.00076 0.00131 86 4YY 0.00002 -0.00043 -0.00026 -0.00022 -0.00017 87 4ZZ 0.00000 -0.00017 0.00038 0.00015 -0.00069 88 4XY -0.00007 0.00080 0.00030 -0.00002 0.00115 89 4XZ -0.00012 0.00120 0.00041 0.00092 0.00003 90 4YZ -0.00006 0.00063 0.00119 -0.00001 0.00007 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00002 0.00051 0.00001 93 8 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 94 2S 0.00020 -0.00270 -0.00102 -0.00825 -0.00141 95 9 H 1S -0.00203 0.03114 0.02929 0.02472 0.04422 96 2S -0.00130 0.01232 0.01957 0.01591 0.03012 97 10 H 1S 0.00000 -0.00016 -0.00018 -0.00044 -0.00007 98 2S 0.00017 -0.00235 -0.00240 -0.00628 -0.00033 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00015 0.00002 0.00002 0.00040 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00008 -0.00001 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 112 3S 0.00001 -0.00016 -0.00111 -0.00012 -0.00009 113 3PX 0.00001 -0.00037 -0.00273 -0.00029 -0.00024 114 3PY 0.00000 -0.00005 0.00087 0.00001 0.00008 115 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 154 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 157 3S 0.00002 -0.00048 -0.00263 0.00000 -0.00017 158 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 159 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 160 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 161 4XX 0.00000 0.00000 0.00005 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 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 0.00000 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 -0.00003 0.00000 -0.00001 187 2S 0.00000 -0.00010 -0.00093 0.00006 -0.00013 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00017 -0.00001 0.00005 6 7 8 9 10 6 3S 0.25661 7 3PX 0.00000 0.11426 8 3PY 0.00000 0.00000 0.06131 9 3PZ 0.00000 0.00000 0.00000 0.10690 10 4XX -0.00337 0.00000 0.00000 0.00000 0.00089 11 4YY -0.00179 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00184 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00020 0.00000 -0.00168 0.00000 0.00000 17 2S 0.01187 0.00000 0.02394 0.00000 -0.00044 18 2PX 0.00000 0.02372 0.00000 0.00000 0.00000 19 2PY 0.03133 0.00000 0.01764 0.00000 -0.00107 20 2PZ 0.00000 0.00000 0.00000 0.01949 0.00000 21 3S -0.00808 0.00000 0.01027 0.00000 -0.00151 22 3PX 0.00000 0.03719 0.00000 0.00000 0.00000 23 3PY 0.01027 0.00000 0.00165 0.00000 -0.00160 24 3PZ 0.00000 0.00000 0.00000 0.02986 0.00000 25 4XX -0.00151 0.00000 -0.00160 0.00000 0.00001 26 4YY 0.00390 0.00000 0.00105 0.00000 -0.00003 27 4ZZ -0.00126 0.00000 -0.00109 0.00000 0.00001 28 4XY 0.00000 0.00085 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 0.00093 0.00000 31 3 C 1S -0.00004 -0.00008 0.00010 -0.00005 0.00000 32 2S -0.00114 0.00063 -0.00277 -0.00014 0.00000 33 2PX 0.00126 -0.00036 0.00122 0.00002 0.00000 34 2PY -0.00555 -0.00008 -0.00558 0.00005 0.00000 35 2PZ 0.00040 -0.00007 -0.00030 -0.00055 0.00000 36 3S -0.00134 -0.00107 -0.00401 0.00039 -0.00001 37 3PX 0.00418 -0.00229 0.00340 -0.00078 0.00009 38 3PY -0.00734 -0.00088 -0.00181 0.00071 0.00001 39 3PZ -0.00093 -0.00202 -0.00271 -0.00304 -0.00006 40 4XX -0.00005 -0.00017 -0.00005 0.00021 0.00000 41 4YY 0.00045 0.00004 0.00068 -0.00003 0.00000 42 4ZZ -0.00015 0.00013 -0.00026 -0.00009 0.00000 43 4XY 0.00010 0.00000 0.00012 0.00003 0.00000 44 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 47 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 48 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 49 2PY -0.00022 -0.00036 0.00008 0.00011 0.00000 50 2PZ -0.00141 -0.00004 -0.00080 -0.00142 0.00000 51 3S -0.00429 -0.00060 -0.00231 -0.00141 -0.00002 52 3PX -0.00050 0.00001 -0.00074 -0.00025 -0.00001 53 3PY -0.00144 -0.00139 0.00003 0.00078 -0.00002 54 3PZ -0.00501 0.00022 -0.00236 -0.00298 0.00001 55 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 58 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 59 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 60 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 62 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 63 2PX -0.00079 0.00012 -0.00006 -0.00212 0.00000 64 2PY -0.00002 -0.00002 0.00018 0.00001 0.00000 65 2PZ 0.00011 -0.00020 -0.00012 0.00052 0.00000 66 3S 0.00222 0.00333 -0.00013 -0.01008 0.00009 67 3PX -0.00090 0.00003 -0.00011 -0.00262 0.00000 68 3PY 0.00008 -0.00004 0.00091 0.00014 0.00000 69 3PZ 0.00227 -0.00113 -0.00011 0.00159 0.00000 70 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 71 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 72 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00007 -0.00003 0.00001 0.00029 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00096 -0.00030 -0.00034 0.00043 -0.00003 77 2S 0.00473 0.01021 0.00243 0.00221 0.00044 78 2PX 0.00972 0.00201 0.01163 0.01563 -0.00079 79 2PY 0.01163 0.00727 0.00110 0.00050 0.00069 80 2PZ 0.00546 0.01121 0.00378 0.00350 0.00099 81 3S -0.02027 0.01072 -0.00089 -0.00143 0.00123 82 3PX -0.00120 0.01228 0.00969 0.01468 -0.00115 83 3PY 0.00444 0.00355 0.00215 -0.00102 0.00051 84 3PZ -0.00160 0.00864 0.00030 0.01108 0.00142 85 4XX 0.00117 -0.00155 0.00070 0.00185 -0.00001 86 4YY -0.00156 -0.00032 -0.00043 -0.00019 -0.00005 87 4ZZ 0.00065 0.00156 -0.00022 -0.00119 0.00005 88 4XY 0.00020 0.00000 0.00000 0.00014 -0.00003 89 4XZ 0.00042 -0.00002 0.00017 0.00003 -0.00002 90 4YZ 0.00019 0.00017 -0.00001 0.00003 0.00000 91 7 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 92 2S 0.00214 0.00013 0.00379 -0.00002 0.00000 93 8 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 94 2S -0.01710 0.00085 -0.01373 -0.00029 0.00012 95 9 H 1S 0.04488 0.00940 0.01073 0.01899 -0.00018 96 2S 0.03977 0.00697 0.00827 0.01793 0.00055 97 10 H 1S -0.00434 -0.00163 -0.00081 -0.00046 -0.00001 98 2S -0.01432 -0.00559 -0.00279 -0.00005 -0.00027 99 11 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 100 2S -0.00114 0.00025 -0.00006 -0.00368 0.00002 101 12 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 102 2S 0.00087 -0.00066 0.00043 0.00250 -0.00001 103 13 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 104 2S 0.00057 -0.00013 -0.00023 0.00166 0.00000 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 106 2S 0.00034 0.00028 0.00037 -0.00010 0.00000 107 15 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 108 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 109 2PX -0.00080 -0.00360 -0.00061 -0.00027 0.00000 110 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 111 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 112 3S -0.00180 -0.00690 -0.00140 -0.00056 0.00001 113 3PX -0.00277 -0.01054 -0.00187 -0.00111 0.00002 114 3PY 0.00000 0.00395 -0.00003 0.00035 -0.00001 115 3PZ -0.00046 -0.00166 -0.00023 0.00224 0.00000 116 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 117 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 120 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00014 0.00002 -0.00001 0.00000 128 3PX 0.00011 0.00056 0.00009 -0.00005 0.00000 129 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 130 3PZ -0.00001 -0.00005 0.00000 -0.00003 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00006 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 153 2S -0.00075 -0.00283 0.00000 -0.00009 0.00000 154 2PX 0.00008 -0.00272 0.00000 -0.00030 0.00004 155 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 156 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 157 3S -0.00106 -0.01260 0.00000 -0.00088 0.00012 158 3PX -0.00163 -0.00537 0.00001 -0.00031 0.00058 159 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 160 3PZ -0.00012 -0.00116 0.00000 0.00099 0.00007 161 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 162 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 163 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 165 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 -0.00005 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 177 3PX 0.00019 0.00052 0.00010 0.00002 0.00000 178 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 179 3PZ -0.00007 -0.00007 -0.00001 0.00007 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 0.00000 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 -0.00013 -0.00128 0.00002 -0.00054 0.00000 187 2S 0.00017 -0.00244 0.00037 -0.00134 -0.00007 188 23 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 189 2S 0.00013 0.00134 0.00026 0.00051 0.00001 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00004 0.00083 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00350 -0.00045 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00200 0.00000 0.00000 19 2PY 0.00205 -0.00108 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00211 21 3S 0.00390 -0.00126 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00085 0.00000 0.00000 23 3PY 0.00105 -0.00109 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 25 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00012 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 -0.00020 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 36 3S 0.00010 0.00004 0.00015 0.00001 0.00009 37 3PX -0.00007 -0.00002 0.00001 0.00000 0.00017 38 3PY 0.00013 0.00001 0.00015 0.00000 0.00005 39 3PZ 0.00006 0.00005 0.00010 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00003 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 53 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 54 3PZ -0.00002 0.00003 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 66 3S -0.00011 0.00018 0.00000 0.00007 0.00000 67 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 69 3PZ -0.00013 0.00050 -0.00001 0.00018 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00006 77 2S -0.00044 0.00006 0.00082 0.00098 0.00068 78 2PX -0.00030 0.00047 0.00025 0.00038 0.00127 79 2PY -0.00024 0.00022 -0.00001 0.00102 -0.00001 80 2PZ -0.00034 -0.00053 0.00119 -0.00006 0.00005 81 3S -0.00081 -0.00050 0.00049 0.00026 0.00033 82 3PX 0.00014 0.00084 -0.00001 -0.00001 0.00030 83 3PY -0.00057 -0.00022 -0.00001 0.00009 0.00003 84 3PZ -0.00055 -0.00081 0.00025 0.00002 0.00004 85 4XX -0.00003 0.00001 0.00000 0.00001 -0.00008 86 4YY 0.00004 -0.00005 0.00000 -0.00010 0.00000 87 4ZZ -0.00005 0.00001 -0.00010 0.00001 -0.00002 88 4XY 0.00000 -0.00004 0.00001 0.00000 0.00001 89 4XZ -0.00004 0.00001 -0.00002 0.00004 0.00001 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 94 2S -0.00016 0.00013 0.00015 0.00000 0.00023 95 9 H 1S -0.00076 0.00104 0.00139 0.00183 0.00209 96 2S -0.00123 0.00199 0.00032 0.00031 0.00048 97 10 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 98 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00002 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00004 0.00000 0.00000 0.00000 0.00000 158 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 159 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 160 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 0.00004 -0.00002 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 0.00000 16 17 18 19 20 16 2 C 1S 2.05281 17 2S -0.01340 0.32266 18 2PX 0.00000 0.00000 0.37617 19 2PY 0.00000 0.00000 0.00000 0.41171 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38735 21 3S -0.03015 0.20197 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10028 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07898 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10135 25 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00210 0.00000 0.00000 0.00000 27 4ZZ -0.00123 -0.00449 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 -0.00057 -0.00140 -0.00060 -0.00088 32 2S -0.00053 0.01123 0.02026 0.00924 0.01268 33 2PX -0.00132 0.02035 0.00210 0.01744 0.03754 34 2PY -0.00062 0.00865 0.01700 -0.00046 0.00691 35 2PZ -0.00089 0.01336 0.03193 0.00915 0.00069 36 3S -0.00052 0.01124 0.02304 0.00561 0.01237 37 3PX -0.00090 0.01201 0.00116 0.00772 0.01953 38 3PY -0.00052 0.00620 0.00725 -0.00014 0.00223 39 3PZ -0.00035 0.00406 0.01356 0.00383 0.00205 40 4XX -0.00004 0.00053 -0.00101 0.00076 0.00131 41 4YY 0.00002 -0.00043 -0.00026 -0.00022 -0.00017 42 4ZZ 0.00000 -0.00017 0.00038 0.00015 -0.00069 43 4XY -0.00007 0.00081 0.00030 -0.00002 0.00115 44 4XZ -0.00012 0.00120 0.00041 0.00093 0.00003 45 4YZ -0.00006 0.00064 0.00119 -0.00001 0.00007 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 48 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 51 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00374 52 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 53 3PY 0.00000 0.00003 0.00001 0.00012 0.00009 54 3PZ 0.00012 -0.00211 -0.00313 0.00004 -0.00191 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 64 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 65 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 66 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 67 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 68 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 69 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00031 -0.00006 78 2PX 0.00000 -0.00010 0.00001 -0.00025 -0.00010 79 2PY 0.00000 -0.00024 -0.00003 -0.00052 -0.00004 80 2PZ 0.00000 -0.00006 -0.00007 -0.00011 0.00000 81 3S 0.00003 -0.00116 -0.00125 -0.00159 -0.00089 82 3PX 0.00003 -0.00083 -0.00001 -0.00122 -0.00095 83 3PY 0.00004 -0.00145 -0.00065 0.00079 -0.00029 84 3PZ 0.00004 -0.00057 -0.00109 -0.00153 -0.00024 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 86 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 91 7 H 1S 0.00000 -0.00016 -0.00017 -0.00044 -0.00007 92 2S 0.00017 -0.00235 -0.00240 -0.00628 -0.00033 93 8 H 1S -0.00203 0.03114 0.02930 0.02469 0.04423 94 2S -0.00130 0.01232 0.01958 0.01589 0.03013 95 9 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 96 2S 0.00020 -0.00270 -0.00102 -0.00826 -0.00141 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00002 0.00051 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 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 -0.00001 104 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00015 0.00002 0.00002 0.00040 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 109 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 112 3S 0.00002 -0.00048 -0.00262 0.00000 -0.00017 113 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 114 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 115 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 116 4XX 0.00000 0.00000 0.00005 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00002 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 2PX 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 157 3S 0.00001 -0.00016 -0.00112 -0.00012 -0.00009 158 3PX 0.00001 -0.00037 -0.00272 -0.00029 -0.00024 159 3PY 0.00000 -0.00005 0.00087 0.00001 0.00008 160 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00017 -0.00001 0.00005 188 23 H 1S 0.00000 0.00000 -0.00003 0.00000 -0.00001 189 2S 0.00000 -0.00010 -0.00092 0.00006 -0.00013 21 22 23 24 25 21 3S 0.25656 22 3PX 0.00000 0.11423 23 3PY 0.00000 0.00000 0.06130 24 3PZ 0.00000 0.00000 0.00000 0.10687 25 4XX -0.00336 0.00000 0.00000 0.00000 0.00089 26 4YY -0.00179 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00184 0.00000 0.00000 0.00000 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00096 -0.00030 -0.00034 0.00043 -0.00003 32 2S 0.00473 0.01021 0.00243 0.00222 0.00044 33 2PX 0.00970 0.00202 0.01163 0.01562 -0.00079 34 2PY 0.01164 0.00727 0.00109 0.00050 0.00069 35 2PZ 0.00545 0.01120 0.00378 0.00350 0.00099 36 3S -0.02025 0.01071 -0.00089 -0.00141 0.00122 37 3PX -0.00121 0.01229 0.00969 0.01467 -0.00115 38 3PY 0.00445 0.00356 0.00215 -0.00102 0.00051 39 3PZ -0.00160 0.00864 0.00030 0.01108 0.00142 40 4XX 0.00117 -0.00155 0.00070 0.00185 -0.00001 41 4YY -0.00156 -0.00032 -0.00043 -0.00019 -0.00005 42 4ZZ 0.00065 0.00156 -0.00022 -0.00119 0.00005 43 4XY 0.00020 0.00001 0.00000 0.00014 -0.00003 44 4XZ 0.00042 -0.00002 0.00017 0.00003 -0.00002 45 4YZ 0.00019 0.00017 -0.00001 0.00003 0.00000 46 4 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 47 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 48 2PX -0.00079 0.00012 -0.00007 -0.00211 0.00000 49 2PY -0.00002 -0.00002 0.00018 0.00001 0.00000 50 2PZ 0.00011 -0.00020 -0.00012 0.00052 0.00000 51 3S 0.00222 0.00333 -0.00013 -0.01007 0.00009 52 3PX -0.00090 0.00003 -0.00011 -0.00262 0.00000 53 3PY 0.00008 -0.00004 0.00091 0.00015 0.00000 54 3PZ 0.00227 -0.00113 -0.00011 0.00159 0.00000 55 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 56 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 57 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00007 -0.00003 0.00001 0.00029 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 62 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 63 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 64 2PY -0.00022 -0.00036 0.00008 0.00011 0.00000 65 2PZ -0.00141 -0.00004 -0.00080 -0.00142 0.00000 66 3S -0.00429 -0.00060 -0.00231 -0.00141 -0.00002 67 3PX -0.00050 0.00001 -0.00074 -0.00025 -0.00001 68 3PY -0.00144 -0.00139 0.00003 0.00078 -0.00002 69 3PZ -0.00501 0.00022 -0.00236 -0.00298 0.00001 70 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 73 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 75 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00004 -0.00008 0.00010 -0.00005 0.00000 77 2S -0.00114 0.00063 -0.00277 -0.00014 0.00000 78 2PX 0.00126 -0.00036 0.00122 0.00002 0.00000 79 2PY -0.00555 -0.00009 -0.00557 0.00005 0.00000 80 2PZ 0.00040 -0.00007 -0.00030 -0.00055 0.00000 81 3S -0.00134 -0.00107 -0.00401 0.00038 -0.00001 82 3PX 0.00417 -0.00228 0.00339 -0.00078 0.00009 83 3PY -0.00734 -0.00088 -0.00181 0.00071 0.00001 84 3PZ -0.00092 -0.00202 -0.00271 -0.00304 -0.00006 85 4XX -0.00005 -0.00017 -0.00005 0.00021 0.00000 86 4YY 0.00045 0.00004 0.00068 -0.00003 0.00000 87 4ZZ -0.00015 0.00013 -0.00026 -0.00009 0.00000 88 4XY 0.00010 0.00000 0.00012 0.00003 0.00000 89 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 90 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 91 7 H 1S -0.00434 -0.00163 -0.00081 -0.00046 -0.00001 92 2S -0.01432 -0.00559 -0.00280 -0.00005 -0.00027 93 8 H 1S 0.04488 0.00941 0.01071 0.01900 -0.00018 94 2S 0.03977 0.00698 0.00826 0.01793 0.00055 95 9 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 96 2S -0.01709 0.00085 -0.01372 -0.00029 0.00012 97 10 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 98 2S 0.00214 0.00013 0.00379 -0.00002 0.00000 99 11 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 100 2S 0.00057 -0.00013 -0.00023 0.00167 0.00000 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 102 2S 0.00034 0.00028 0.00037 -0.00009 0.00000 103 13 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 104 2S -0.00114 0.00026 -0.00006 -0.00368 0.00002 105 14 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 106 2S 0.00087 -0.00066 0.00043 0.00250 -0.00001 107 15 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 108 2S -0.00075 -0.00283 0.00000 -0.00009 0.00000 109 2PX 0.00008 -0.00271 0.00000 -0.00030 0.00004 110 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 111 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 112 3S -0.00106 -0.01258 0.00000 -0.00088 0.00011 113 3PX -0.00162 -0.00536 0.00001 -0.00031 0.00058 114 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 115 3PZ -0.00012 -0.00116 0.00000 0.00099 0.00007 116 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 117 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 118 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 120 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 128 3PX 0.00019 0.00052 0.00010 0.00002 0.00000 129 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 130 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00006 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 153 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 154 2PX -0.00080 -0.00360 -0.00061 -0.00027 0.00000 155 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 156 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 157 3S -0.00180 -0.00690 -0.00140 -0.00056 0.00001 158 3PX -0.00276 -0.01054 -0.00186 -0.00111 0.00002 159 3PY 0.00000 0.00395 -0.00003 0.00035 -0.00001 160 3PZ -0.00046 -0.00166 -0.00023 0.00224 0.00000 161 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 162 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 163 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 164 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 165 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 166 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 -0.00005 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 O 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 0.00002 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 0.00004 0.00014 0.00002 -0.00001 0.00000 177 3PX 0.00011 0.00055 0.00009 -0.00005 0.00000 178 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 179 3PZ -0.00001 -0.00005 0.00000 -0.00003 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 0.00001 0.00004 0.00002 0.00001 0.00000 187 2S 0.00013 0.00134 0.00026 0.00051 0.00001 188 23 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 189 2S 0.00017 -0.00243 0.00037 -0.00134 -0.00007 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00004 0.00083 28 4XY 0.00000 0.00000 0.00099 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00006 32 2S -0.00044 0.00006 0.00082 0.00098 0.00068 33 2PX -0.00030 0.00047 0.00025 0.00038 0.00127 34 2PY -0.00024 0.00022 -0.00001 0.00102 -0.00001 35 2PZ -0.00034 -0.00053 0.00119 -0.00006 0.00005 36 3S -0.00081 -0.00051 0.00049 0.00026 0.00033 37 3PX 0.00014 0.00084 -0.00001 -0.00001 0.00030 38 3PY -0.00057 -0.00022 -0.00001 0.00009 0.00003 39 3PZ -0.00055 -0.00081 0.00025 0.00002 0.00004 40 4XX -0.00003 0.00001 0.00000 0.00001 -0.00008 41 4YY 0.00004 -0.00005 0.00000 -0.00010 0.00000 42 4ZZ -0.00005 0.00001 -0.00010 0.00001 -0.00002 43 4XY 0.00000 -0.00004 0.00001 0.00000 0.00001 44 4XZ -0.00004 0.00001 -0.00002 0.00004 0.00001 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 51 3S -0.00011 0.00018 0.00000 0.00007 0.00000 52 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 54 3PZ -0.00013 0.00050 -0.00001 0.00018 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00003 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 68 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 69 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 79 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 81 3S 0.00010 0.00004 0.00015 0.00001 0.00009 82 3PX -0.00007 -0.00002 0.00001 0.00000 0.00017 83 3PY 0.00013 0.00001 0.00015 0.00000 0.00005 84 3PZ 0.00006 0.00005 0.00010 0.00000 0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 92 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 93 8 H 1S -0.00076 0.00104 0.00139 0.00183 0.00209 94 2S -0.00124 0.00199 0.00032 0.00031 0.00048 95 9 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 96 2S -0.00016 0.00013 0.00015 0.00000 0.00023 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 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 -0.00004 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 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 -0.00004 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 159 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00004 -0.00002 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.01307 0.32425 33 2PX 0.00000 0.00000 0.36206 34 2PY 0.00000 0.00000 0.00000 0.40928 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38251 36 3S -0.03818 0.23928 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10856 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07771 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09773 40 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 41 4YY -0.00143 0.00094 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00513 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 -0.00020 -0.00011 -0.00025 -0.00100 47 2S -0.00021 0.00538 0.00222 0.00442 0.01946 48 2PX -0.00009 0.00170 0.00027 0.00087 0.00648 49 2PY -0.00020 0.00393 0.00071 -0.00065 0.01309 50 2PZ -0.00122 0.02453 0.00736 0.01429 0.04586 51 3S 0.00031 0.00613 0.00483 0.00943 0.01905 52 3PX -0.00007 0.00173 0.00080 0.00055 0.00366 53 3PY -0.00031 0.00271 0.00068 0.00020 0.00704 54 3PZ -0.00108 0.01931 0.00309 0.00770 0.01580 55 4XX 0.00000 -0.00029 0.00003 -0.00007 -0.00044 56 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00035 57 4ZZ -0.00008 0.00167 0.00056 0.00110 0.00032 58 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 59 4XZ -0.00002 0.00041 0.00051 0.00020 0.00056 60 4YZ -0.00005 0.00085 0.00021 0.00006 0.00129 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 65 2PZ 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 66 3S -0.00002 -0.00047 -0.00033 -0.00343 -0.00016 67 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 68 3PY 0.00008 -0.00196 -0.00015 -0.00455 -0.00167 69 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00033 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00003 0.00003 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00008 -0.00090 0.00000 -0.00118 0.00000 82 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 83 3PY 0.00013 -0.00077 0.00000 0.00115 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00195 0.03087 0.00198 0.09590 0.00073 92 2S -0.00123 0.01240 0.00047 0.06347 0.00051 93 8 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 94 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00023 0.00018 0.00012 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00000 0.00006 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00001 0.00012 0.00023 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00011 0.00015 0.00007 103 13 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 104 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 105 14 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 106 2S 0.00019 -0.00269 -0.00597 -0.00013 -0.00244 107 15 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 2S 0.00000 -0.00022 0.00045 0.00006 0.00014 109 2PX 0.00000 0.00019 0.00409 0.00073 0.00179 110 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 111 2PZ 0.00000 0.00025 0.00285 0.00032 0.00071 112 3S 0.00026 -0.00044 0.00421 0.00165 -0.00085 113 3PX 0.00004 -0.00086 0.00891 0.00223 0.00759 114 3PY 0.00000 -0.00060 0.00145 0.00048 0.00107 115 3PZ 0.00006 0.00096 0.01020 0.00112 0.00028 116 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 117 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 118 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 119 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 120 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 121 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00007 -0.00036 0.00000 0.00002 128 3PX 0.00001 -0.00036 -0.00226 -0.00004 -0.00008 129 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 130 3PZ 0.00000 -0.00003 -0.00024 -0.00001 0.00012 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00004 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 154 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 155 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 156 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 157 3S 0.00000 -0.00040 -0.00020 -0.00091 0.00021 158 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00038 159 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 160 3PZ 0.00000 -0.00036 -0.00039 -0.00021 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00002 0.00004 0.00005 0.00006 188 23 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 189 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00254 36 37 38 39 40 36 3S 0.32233 37 3PX 0.00000 0.11519 38 3PY 0.00000 0.00000 0.06048 39 3PZ 0.00000 0.00000 0.00000 0.09830 40 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 41 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00412 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 -0.00010 -0.00012 -0.00034 -0.00060 0.00000 47 2S 0.00513 0.00152 0.00367 0.01107 -0.00028 48 2PX 0.00183 0.00049 0.00002 0.00181 0.00003 49 2PY 0.00319 0.00033 -0.00176 0.00756 -0.00003 50 2PZ 0.02174 0.00371 0.00274 0.01225 -0.00059 51 3S 0.00006 0.00616 0.00689 0.00319 -0.00076 52 3PX 0.00115 0.00055 -0.00016 0.00159 -0.00018 53 3PY 0.00293 0.00025 -0.00224 0.00499 -0.00016 54 3PZ 0.00799 0.00182 -0.00017 0.00192 -0.00045 55 4XX -0.00101 -0.00024 -0.00002 -0.00004 0.00002 56 4YY -0.00039 -0.00013 -0.00036 -0.00016 -0.00001 57 4ZZ 0.00251 0.00058 0.00056 -0.00041 -0.00004 58 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 59 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 60 4YZ 0.00034 0.00004 0.00025 0.00018 -0.00002 61 5 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 62 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 63 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 64 2PY -0.00129 -0.00019 -0.00119 -0.00180 0.00000 65 2PZ 0.00030 -0.00021 0.00203 -0.00047 0.00000 66 3S -0.00128 -0.00151 -0.00629 0.00102 -0.00004 67 3PX -0.00029 0.00019 -0.00017 0.00011 0.00000 68 3PY -0.00401 -0.00067 -0.00408 -0.00304 -0.00004 69 3PZ 0.00092 -0.00047 0.00298 -0.00016 -0.00005 70 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 71 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 72 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 73 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 74 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 75 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 76 6 C 1S 0.00008 0.00000 0.00013 0.00000 0.00000 77 2S -0.00090 0.00000 -0.00077 0.00000 0.00000 78 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 79 2PY -0.00118 0.00000 0.00115 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 81 3S -0.00537 0.00000 -0.00186 0.00000 0.00001 82 3PX 0.00000 -0.00718 0.00000 0.00000 0.00000 83 3PY -0.00185 0.00000 0.00506 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00422 0.00000 85 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 91 7 H 1S 0.04336 0.00041 0.04370 0.00038 -0.00104 92 2S 0.02277 -0.00095 0.04289 0.00002 -0.00178 93 8 H 1S -0.00418 -0.00265 -0.00011 -0.00110 0.00003 94 2S -0.01533 -0.01113 -0.00023 -0.00439 0.00020 95 9 H 1S 0.00011 0.00013 0.00005 0.00007 0.00000 96 2S 0.00174 0.00165 0.00107 0.00078 0.00000 97 10 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 98 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 99 11 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 100 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 101 12 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 102 2S 0.00051 0.00091 -0.00014 0.00000 0.00000 103 13 H 1S -0.00123 -0.00006 0.00017 -0.00549 0.00000 104 2S -0.00414 -0.00073 0.00036 -0.01725 -0.00002 105 14 H 1S -0.00206 -0.00186 0.00011 0.00006 0.00003 106 2S -0.01204 -0.01216 -0.00024 0.00531 0.00053 107 15 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 108 2S 0.00035 -0.00045 0.00082 0.00142 0.00007 109 2PX 0.00123 0.00901 0.00163 0.00727 0.00014 110 2PY 0.00003 0.00101 -0.00014 0.00103 0.00006 111 2PZ 0.00304 0.00850 0.00147 0.00052 0.00010 112 3S 0.00288 0.00395 0.00267 0.00242 0.00053 113 3PX 0.00414 0.00969 0.00332 0.01446 0.00058 114 3PY 0.00013 0.00211 -0.00029 0.00219 0.00019 115 3PZ 0.00489 0.01514 0.00191 -0.00263 0.00044 116 4XX 0.00097 0.00079 0.00036 0.00083 -0.00001 117 4YY -0.00023 -0.00021 -0.00006 -0.00018 0.00000 118 4ZZ -0.00039 -0.00022 -0.00018 -0.00020 0.00000 119 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 120 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 121 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 122 16 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 123 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 124 2PX -0.00083 -0.00150 -0.00011 -0.00019 0.00000 125 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 126 2PZ -0.00015 -0.00012 -0.00002 0.00025 0.00000 127 3S -0.00028 0.00054 0.00010 -0.00022 -0.00001 128 3PX -0.00631 -0.00805 -0.00061 -0.00102 0.00011 129 3PY -0.00022 0.00025 0.00006 -0.00003 0.00000 130 3PZ -0.00099 -0.00082 -0.00010 0.00212 0.00001 131 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 132 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 133 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 143 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 144 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 145 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 146 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 153 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 154 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 155 2PY -0.00020 -0.00073 -0.00006 -0.00054 0.00000 156 2PZ -0.00005 -0.00050 0.00028 0.00000 0.00000 157 3S -0.00050 -0.00097 -0.00001 0.00042 0.00006 158 3PX -0.00052 -0.00112 0.00119 -0.00113 0.00010 159 3PY -0.00125 -0.00018 -0.00085 -0.00026 -0.00010 160 3PZ 0.00024 -0.00219 0.00119 -0.00010 0.00011 161 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 162 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 163 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 164 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 165 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 166 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 167 19 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 168 2S 0.00050 0.00026 0.00032 -0.00023 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 171 21 O 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 -0.00001 0.00001 -0.00003 0.00000 0.00000 174 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 177 3PX -0.00011 0.00022 -0.00035 0.00000 0.00000 178 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00003 0.00002 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 0.00001 0.00004 0.00000 0.00004 0.00000 187 2S 0.00026 0.00059 0.00004 0.00065 0.00000 188 23 H 1S -0.00131 -0.00214 0.00004 -0.00123 0.00001 189 2S -0.00749 -0.00688 0.00016 -0.00698 0.00007 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00025 0.00145 43 4XY 0.00000 0.00000 0.00050 44 4XZ 0.00000 0.00000 0.00000 0.00080 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 46 4 C 1S 0.00001 -0.00009 -0.00001 -0.00002 -0.00004 47 2S -0.00028 0.00176 0.00008 0.00027 0.00074 48 2PX -0.00003 0.00055 0.00002 0.00060 0.00018 49 2PY -0.00005 0.00117 0.00000 0.00016 0.00007 50 2PZ -0.00044 -0.00018 0.00024 0.00038 0.00131 51 3S -0.00145 0.00323 0.00007 0.00014 0.00038 52 3PX -0.00005 0.00035 0.00002 0.00049 0.00004 53 3PY -0.00035 0.00083 0.00000 0.00003 0.00016 54 3PZ -0.00084 0.00000 0.00007 0.00004 0.00019 55 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 56 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 57 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 60 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 67 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 68 3PY 0.00059 -0.00030 0.00000 -0.00001 0.00018 69 3PZ -0.00001 0.00002 0.00000 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 83 3PY -0.00003 -0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00734 -0.00119 0.00026 0.00001 0.00009 92 2S 0.00672 -0.00309 0.00006 0.00000 0.00001 93 8 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 94 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 104 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 105 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 106 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00001 0.00007 0.00001 109 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 110 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 111 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 112 3S -0.00030 0.00002 0.00006 0.00020 0.00000 113 3PX -0.00029 0.00012 0.00007 0.00030 0.00007 114 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 115 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00004 -0.00005 0.00000 0.00001 0.00001 158 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 159 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 160 3PZ -0.00001 -0.00003 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 0.00000 189 2S -0.00005 0.00007 0.00000 0.00003 0.00000 46 47 48 49 50 46 4 C 1S 2.05103 47 2S -0.01171 0.30657 48 2PX 0.00000 0.00000 0.40828 49 2PY 0.00000 0.00000 0.00000 0.38422 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38878 51 3S -0.03443 0.22838 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10761 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09799 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10203 55 4XX -0.00141 -0.00007 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 57 4ZZ -0.00128 -0.00251 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 C 1S 0.00000 -0.00015 0.00000 -0.00116 0.00000 62 2S -0.00015 0.00383 0.00000 0.02430 0.00000 63 2PX 0.00000 0.00000 0.00007 0.00000 0.00000 64 2PY -0.00116 0.02430 0.00000 0.08020 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00056 66 3S 0.00033 0.00226 0.00000 0.02840 0.00000 67 3PX 0.00000 0.00000 -0.00112 0.00000 0.00000 68 3PY -0.00144 0.02030 0.00000 0.03336 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00108 70 4XX 0.00000 -0.00025 0.00000 -0.00062 0.00000 71 4YY -0.00012 0.00266 0.00000 0.00261 0.00000 72 4ZZ 0.00000 -0.00024 0.00000 -0.00071 0.00000 73 4XY 0.00000 0.00000 0.00123 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00013 -0.00004 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 2PY 0.00000 -0.00009 -0.00001 -0.00029 -0.00005 80 2PZ 0.00000 -0.00005 0.00000 -0.00019 -0.00006 81 3S 0.00001 -0.00037 -0.00010 -0.00129 0.00030 82 3PX 0.00001 -0.00011 -0.00009 -0.00019 -0.00021 83 3PY 0.00005 -0.00094 -0.00001 -0.00119 0.00203 84 3PZ 0.00002 -0.00050 0.00003 -0.00180 -0.00047 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00005 0.00000 91 7 H 1S 0.00000 -0.00013 -0.00001 -0.00030 -0.00026 92 2S 0.00017 -0.00253 -0.00015 -0.00466 -0.00434 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00008 0.00001 0.00033 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00000 0.00031 0.00005 99 11 H 1S 0.00000 -0.00012 -0.00009 -0.00033 -0.00008 100 2S 0.00013 -0.00205 -0.00128 -0.00489 -0.00086 101 12 H 1S 0.00000 -0.00012 -0.00013 -0.00034 -0.00001 102 2S 0.00011 -0.00187 -0.00208 -0.00486 -0.00002 103 13 H 1S -0.00156 0.02615 0.04095 0.00978 0.04369 104 2S -0.00064 0.00984 0.02802 0.00609 0.02925 105 14 H 1S -0.00157 0.02644 0.07771 0.01133 0.00665 106 2S -0.00041 0.00867 0.05036 0.00706 0.00414 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 109 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00003 -0.00003 0.00000 -0.00008 112 3S 0.00001 0.00000 -0.00012 -0.00001 0.00057 113 3PX 0.00002 -0.00065 -0.00024 0.00000 -0.00174 114 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00007 115 3PZ 0.00005 -0.00059 -0.00055 0.00000 -0.00025 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 0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00003 -0.00017 -0.00001 -0.00009 128 3PX 0.00000 -0.00013 -0.00023 -0.00002 -0.00011 129 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 130 3PZ 0.00000 -0.00007 -0.00025 -0.00002 0.00005 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 -0.00010 0.00000 0.00001 143 3PX 0.00000 0.00004 0.00020 0.00003 0.00001 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00002 -0.00019 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00000 -0.00024 0.00004 -0.00004 -0.00059 158 3PX 0.00001 -0.00010 0.00005 -0.00015 -0.00013 159 3PY 0.00000 -0.00005 -0.00010 0.00003 -0.00024 160 3PZ 0.00001 -0.00043 0.00012 -0.00004 -0.00072 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00024 -0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00002 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ 0.00000 0.00001 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 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00001 0.00000 0.00010 51 52 53 54 55 51 3S 0.29973 52 3PX 0.00000 0.08952 53 3PY 0.00000 0.00000 0.08397 54 3PZ 0.00000 0.00000 0.00000 0.09196 55 4XX -0.00006 0.00000 0.00000 0.00000 0.00118 56 4YY -0.00338 0.00000 0.00000 0.00000 -0.00012 57 4ZZ -0.00044 0.00000 0.00000 0.00000 -0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00033 0.00000 -0.00144 0.00000 0.00000 62 2S 0.00226 0.00000 0.02030 0.00000 -0.00025 63 2PX 0.00000 -0.00111 0.00000 0.00000 0.00000 64 2PY 0.02839 0.00000 0.03336 0.00000 -0.00062 65 2PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 66 3S -0.01460 0.00000 0.01972 0.00000 -0.00090 67 3PX 0.00000 -0.00333 0.00000 0.00000 0.00000 68 3PY 0.01972 0.00000 0.01347 0.00000 -0.00118 69 3PZ 0.00000 0.00000 0.00000 -0.00384 0.00000 70 4XX -0.00090 0.00000 -0.00118 0.00000 0.00000 71 4YY 0.00381 0.00000 0.00187 0.00000 -0.00001 72 4ZZ -0.00122 0.00000 -0.00171 0.00000 0.00000 73 4XY 0.00000 0.00079 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 76 6 C 1S -0.00002 0.00000 0.00008 -0.00001 0.00000 77 2S -0.00047 -0.00009 -0.00196 -0.00049 0.00000 78 2PX -0.00033 0.00016 -0.00015 -0.00013 0.00000 79 2PY -0.00343 -0.00020 -0.00455 -0.00019 0.00000 80 2PZ -0.00016 -0.00001 -0.00167 -0.00033 0.00000 81 3S -0.00128 -0.00029 -0.00401 0.00092 0.00001 82 3PX -0.00151 0.00019 -0.00067 -0.00047 0.00001 83 3PY -0.00629 -0.00017 -0.00408 0.00298 -0.00006 84 3PZ 0.00102 0.00011 -0.00304 -0.00016 0.00001 85 4XX -0.00004 0.00000 -0.00004 -0.00005 0.00000 86 4YY 0.00027 0.00002 0.00059 -0.00001 0.00000 87 4ZZ -0.00011 0.00000 -0.00030 0.00002 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00018 0.00001 0.00000 91 7 H 1S -0.00394 -0.00009 -0.00091 -0.00268 0.00000 92 2S -0.01577 -0.00032 -0.00549 -0.00905 -0.00003 93 8 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 94 2S 0.00136 0.00044 0.00015 0.00270 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 -0.00005 -0.00002 -0.00009 0.00000 97 10 H 1S 0.00008 0.00000 0.00026 0.00000 0.00000 98 2S 0.00134 0.00003 0.00314 0.00018 0.00000 99 11 H 1S -0.00207 -0.00059 -0.00186 -0.00082 0.00000 100 2S -0.00710 -0.00260 -0.00705 -0.00178 0.00013 101 12 H 1S -0.00153 -0.00125 -0.00284 -0.00020 0.00000 102 2S -0.00224 -0.00433 -0.00892 -0.00023 -0.00005 103 13 H 1S 0.03303 0.02639 0.00744 0.02970 0.00061 104 2S 0.01198 0.02817 0.00705 0.02947 0.00055 105 14 H 1S 0.03108 0.05250 0.00724 0.00552 0.00440 106 2S -0.00202 0.05010 0.00596 0.00377 0.00447 107 15 C 1S 0.00001 0.00002 0.00000 0.00003 0.00000 108 2S -0.00022 -0.00023 0.00000 -0.00061 0.00000 109 2PX -0.00016 -0.00014 0.00001 -0.00031 0.00000 110 2PY 0.00000 -0.00001 0.00008 0.00001 0.00000 111 2PZ -0.00018 0.00026 0.00002 -0.00124 0.00000 112 3S 0.00094 -0.00059 0.00000 0.00071 0.00000 113 3PX -0.00095 -0.00009 0.00002 -0.00303 -0.00002 114 3PY -0.00009 -0.00003 0.00020 -0.00012 0.00000 115 3PZ 0.00054 -0.00035 0.00004 -0.00107 -0.00009 116 4XX 0.00005 0.00004 0.00000 -0.00019 0.00000 117 4YY -0.00003 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00003 -0.00003 0.00000 0.00027 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00003 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 123 2S -0.00019 -0.00016 -0.00001 -0.00001 0.00000 124 2PX -0.00012 -0.00028 -0.00007 0.00048 0.00000 125 2PY 0.00003 0.00007 -0.00003 -0.00003 0.00000 126 2PZ -0.00012 -0.00055 -0.00009 0.00040 0.00000 127 3S -0.00145 -0.00144 -0.00010 -0.00026 0.00000 128 3PX -0.00079 -0.00142 -0.00039 0.00261 0.00002 129 3PY 0.00020 0.00026 -0.00020 -0.00021 0.00000 130 3PZ -0.00082 -0.00271 -0.00043 0.00166 0.00001 131 4XX -0.00001 -0.00003 -0.00001 0.00002 0.00000 132 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 133 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00001 0.00003 0.00000 0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 -0.00007 0.00001 0.00000 0.00000 139 2PX 0.00000 -0.00005 -0.00001 -0.00001 0.00000 140 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 141 2PZ -0.00005 -0.00011 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00044 0.00003 0.00000 0.00000 143 3PX 0.00038 0.00056 0.00013 0.00013 0.00001 144 3PY 0.00007 -0.00002 -0.00001 0.00004 0.00000 145 3PZ -0.00021 -0.00077 0.00011 -0.00008 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00010 0.00002 0.00003 -0.00006 0.00000 154 2PX -0.00026 0.00006 -0.00009 -0.00035 0.00000 155 2PY -0.00009 -0.00003 0.00001 -0.00002 0.00000 156 2PZ -0.00039 0.00010 -0.00020 -0.00037 0.00000 157 3S -0.00268 0.00037 -0.00024 -0.00262 0.00001 158 3PX -0.00137 0.00004 -0.00058 -0.00077 0.00001 159 3PY -0.00050 -0.00040 0.00001 -0.00031 0.00000 160 3PZ -0.00322 0.00075 -0.00050 -0.00238 0.00003 161 4XX 0.00000 0.00000 -0.00001 0.00001 0.00000 162 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 163 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ -0.00001 0.00000 0.00000 -0.00001 0.00000 166 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 167 19 H 1S -0.00010 -0.00009 0.00000 0.00000 0.00000 168 2S -0.00053 0.00120 -0.00019 0.00001 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00002 0.00001 0.00001 0.00004 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00001 0.00001 0.00000 173 2PX 0.00003 -0.00001 -0.00002 0.00001 0.00000 174 2PY 0.00000 -0.00003 0.00000 0.00002 0.00000 175 2PZ 0.00001 0.00003 -0.00001 0.00000 0.00000 176 3S 0.00017 -0.00008 0.00004 0.00024 0.00000 177 3PX 0.00049 -0.00011 -0.00014 0.00021 0.00000 178 3PY 0.00000 -0.00032 -0.00004 0.00018 0.00000 179 3PZ 0.00020 0.00024 -0.00007 0.00000 0.00000 180 4XX 0.00000 0.00001 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 0.00017 -0.00001 0.00010 0.00002 0.00000 188 23 H 1S -0.00001 -0.00003 0.00001 0.00007 0.00000 189 2S 0.00009 -0.00016 0.00004 0.00123 0.00000 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00011 0.00106 58 4XY 0.00000 0.00000 0.00092 59 4XZ 0.00000 0.00000 0.00000 0.00128 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 61 5 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 62 2S 0.00266 -0.00024 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00123 0.00000 0.00000 64 2PY 0.00261 -0.00071 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00112 66 3S 0.00381 -0.00122 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00079 0.00000 0.00000 68 3PY 0.00187 -0.00171 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00017 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 -0.00001 0.00000 0.00000 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 3S 0.00004 -0.00002 0.00001 0.00000 0.00005 82 3PX 0.00003 -0.00003 0.00002 -0.00002 0.00002 83 3PY 0.00006 0.00006 0.00000 0.00001 0.00002 84 3PZ -0.00010 0.00005 0.00001 -0.00001 0.00007 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 92 2S 0.00068 -0.00039 0.00000 -0.00001 0.00010 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00003 0.00000 0.00003 -0.00001 0.00004 100 2S -0.00005 0.00004 0.00017 -0.00003 0.00016 101 12 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 102 2S -0.00016 0.00021 0.00030 -0.00001 0.00002 103 13 H 1S -0.00083 0.00094 0.00085 0.00326 0.00096 104 2S -0.00148 0.00167 0.00021 0.00078 0.00021 105 14 H 1S -0.00079 -0.00088 0.00173 0.00104 0.00019 106 2S -0.00113 -0.00223 0.00039 0.00030 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00001 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 0.00002 0.00000 112 3S -0.00003 0.00008 0.00000 0.00002 0.00000 113 3PX -0.00004 0.00019 0.00000 0.00007 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 115 3PZ -0.00008 0.00027 0.00000 0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00001 0.00000 128 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00001 0.00000 0.00001 0.00001 158 3PX -0.00001 0.00000 0.00000 0.00000 -0.00001 159 3PY 0.00001 -0.00001 0.00000 0.00001 0.00000 160 3PZ -0.00001 0.00000 0.00000 0.00001 0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00000 -0.00001 0.00000 61 62 63 64 65 61 5 C 1S 2.05103 62 2S -0.01171 0.30658 63 2PX 0.00000 0.00000 0.40828 64 2PY 0.00000 0.00000 0.00000 0.38422 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38878 66 3S -0.03443 0.22839 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10760 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09800 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10203 70 4XX -0.00141 -0.00007 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 72 4ZZ -0.00128 -0.00251 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00021 -0.00009 -0.00020 -0.00122 77 2S -0.00020 0.00538 0.00170 0.00394 0.02452 78 2PX -0.00011 0.00222 0.00028 0.00071 0.00734 79 2PY -0.00025 0.00442 0.00087 -0.00065 0.01431 80 2PZ -0.00100 0.01946 0.00646 0.01311 0.04585 81 3S -0.00010 0.00513 0.00182 0.00319 0.02174 82 3PX -0.00012 0.00152 0.00049 0.00033 0.00371 83 3PY -0.00034 0.00368 0.00002 -0.00176 0.00275 84 3PZ -0.00060 0.01107 0.00181 0.00757 0.01225 85 4XX 0.00000 -0.00028 0.00003 -0.00003 -0.00059 86 4YY 0.00001 -0.00028 -0.00003 -0.00005 -0.00044 87 4ZZ -0.00009 0.00176 0.00055 0.00117 -0.00018 88 4XY -0.00001 0.00008 0.00002 0.00000 0.00024 89 4XZ -0.00002 0.00027 0.00060 0.00016 0.00038 90 4YZ -0.00004 0.00074 0.00018 0.00007 0.00131 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00000 0.00031 0.00005 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00008 0.00008 0.00001 0.00033 97 10 H 1S 0.00000 -0.00013 -0.00001 -0.00030 -0.00026 98 2S 0.00017 -0.00253 -0.00015 -0.00466 -0.00433 99 11 H 1S -0.00156 0.02615 0.04099 0.00977 0.04366 100 2S -0.00064 0.00984 0.02805 0.00608 0.02923 101 12 H 1S -0.00157 0.02644 0.07769 0.01132 0.00667 102 2S -0.00041 0.00867 0.05034 0.00706 0.00415 103 13 H 1S 0.00000 -0.00012 -0.00009 -0.00033 -0.00008 104 2S 0.00013 -0.00205 -0.00128 -0.00490 -0.00086 105 14 H 1S 0.00000 -0.00012 -0.00013 -0.00034 -0.00001 106 2S 0.00011 -0.00187 -0.00208 -0.00486 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S 0.00000 -0.00024 0.00004 -0.00004 -0.00059 113 3PX 0.00001 -0.00010 0.00005 -0.00015 -0.00013 114 3PY 0.00000 -0.00005 -0.00010 0.00003 -0.00024 115 3PZ 0.00001 -0.00043 0.00012 -0.00004 -0.00072 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 -0.00001 0.00000 0.00002 129 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 -0.00010 0.00000 0.00001 143 3PX 0.00000 0.00004 0.00020 0.00003 0.00001 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00002 -0.00019 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 154 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 -0.00003 -0.00003 0.00000 -0.00008 157 3S 0.00001 0.00000 -0.00012 -0.00001 0.00057 158 3PX 0.00002 -0.00065 -0.00024 0.00000 -0.00174 159 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00007 160 3PZ 0.00005 -0.00059 -0.00055 0.00000 -0.00025 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00024 -0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00003 -0.00017 -0.00001 -0.00009 177 3PX 0.00000 -0.00013 -0.00023 -0.00002 -0.00011 178 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 179 3PZ 0.00000 -0.00007 -0.00025 -0.00002 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 0.00003 0.00001 0.00000 0.00010 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00001 0.00000 66 67 68 69 70 66 3S 0.29974 67 3PX 0.00000 0.08951 68 3PY 0.00000 0.00000 0.08397 69 3PZ 0.00000 0.00000 0.00000 0.09196 70 4XX -0.00006 0.00000 0.00000 0.00000 0.00118 71 4YY -0.00338 0.00000 0.00000 0.00000 -0.00012 72 4ZZ -0.00044 0.00000 0.00000 0.00000 -0.00005 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00031 -0.00007 -0.00031 -0.00108 0.00000 77 2S 0.00613 0.00173 0.00272 0.01931 -0.00029 78 2PX 0.00482 0.00080 0.00068 0.00309 0.00003 79 2PY 0.00944 0.00055 0.00019 0.00771 -0.00007 80 2PZ 0.01905 0.00365 0.00705 0.01580 -0.00044 81 3S 0.00005 0.00115 0.00294 0.00798 -0.00101 82 3PX 0.00615 0.00055 0.00025 0.00182 -0.00024 83 3PY 0.00689 -0.00016 -0.00224 -0.00017 -0.00002 84 3PZ 0.00319 0.00159 0.00499 0.00192 -0.00004 85 4XX -0.00076 -0.00018 -0.00016 -0.00045 0.00002 86 4YY -0.00145 -0.00005 -0.00035 -0.00084 -0.00001 87 4ZZ 0.00323 0.00035 0.00083 0.00000 0.00001 88 4XY 0.00007 0.00002 0.00000 0.00007 0.00000 89 4XZ 0.00014 0.00049 0.00003 0.00004 -0.00001 90 4YZ 0.00038 0.00004 0.00016 0.00019 -0.00003 91 7 H 1S 0.00008 0.00000 0.00026 0.00000 0.00000 92 2S 0.00134 0.00003 0.00313 0.00018 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00005 -0.00002 -0.00009 0.00000 95 9 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 96 2S 0.00136 0.00043 0.00015 0.00270 -0.00001 97 10 H 1S -0.00394 -0.00009 -0.00091 -0.00268 0.00000 98 2S -0.01577 -0.00031 -0.00549 -0.00905 -0.00003 99 11 H 1S 0.03303 0.02642 0.00743 0.02968 0.00062 100 2S 0.01197 0.02819 0.00705 0.02945 0.00055 101 12 H 1S 0.03108 0.05248 0.00723 0.00554 0.00440 102 2S -0.00201 0.05009 0.00596 0.00378 0.00446 103 13 H 1S -0.00207 -0.00059 -0.00186 -0.00082 0.00000 104 2S -0.00710 -0.00260 -0.00705 -0.00178 0.00013 105 14 H 1S -0.00153 -0.00125 -0.00284 -0.00020 0.00000 106 2S -0.00223 -0.00434 -0.00892 -0.00023 -0.00005 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00010 0.00002 0.00003 -0.00006 0.00000 109 2PX -0.00026 0.00006 -0.00009 -0.00035 0.00000 110 2PY -0.00009 -0.00003 0.00001 -0.00002 0.00000 111 2PZ -0.00039 0.00010 -0.00020 -0.00037 0.00000 112 3S -0.00268 0.00037 -0.00024 -0.00263 0.00001 113 3PX -0.00137 0.00004 -0.00058 -0.00078 0.00001 114 3PY -0.00050 -0.00040 0.00001 -0.00031 0.00000 115 3PZ -0.00322 0.00075 -0.00050 -0.00238 0.00003 116 4XX 0.00000 0.00000 -0.00001 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 118 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00001 0.00000 124 2PX 0.00003 -0.00001 -0.00002 0.00001 0.00000 125 2PY 0.00000 -0.00003 0.00000 0.00002 0.00000 126 2PZ 0.00001 0.00003 -0.00001 0.00000 0.00000 127 3S 0.00017 -0.00008 0.00004 0.00024 0.00000 128 3PX 0.00049 -0.00011 -0.00014 0.00021 0.00000 129 3PY 0.00000 -0.00032 -0.00004 0.00018 0.00000 130 3PZ 0.00020 0.00024 -0.00007 0.00000 0.00000 131 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 -0.00007 0.00001 0.00000 0.00000 139 2PX 0.00000 -0.00005 -0.00001 -0.00001 0.00000 140 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 141 2PZ -0.00005 -0.00011 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00044 0.00003 0.00000 0.00000 143 3PX 0.00038 0.00056 0.00013 0.00013 0.00001 144 3PY 0.00007 -0.00002 -0.00001 0.00004 0.00000 145 3PZ -0.00021 -0.00077 0.00011 -0.00008 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00002 0.00000 0.00003 0.00000 153 2S -0.00022 -0.00023 0.00000 -0.00061 0.00000 154 2PX -0.00016 -0.00014 0.00001 -0.00031 0.00000 155 2PY 0.00000 -0.00001 0.00008 0.00001 0.00000 156 2PZ -0.00018 0.00026 0.00002 -0.00124 0.00000 157 3S 0.00093 -0.00059 0.00000 0.00071 0.00000 158 3PX -0.00096 -0.00009 0.00002 -0.00303 -0.00002 159 3PY -0.00009 -0.00003 0.00020 -0.00012 0.00000 160 3PZ 0.00053 -0.00035 0.00004 -0.00107 -0.00009 161 4XX 0.00005 0.00004 0.00000 -0.00019 0.00000 162 4YY -0.00003 -0.00001 0.00000 0.00000 0.00000 163 4ZZ 0.00003 -0.00003 0.00000 0.00027 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00003 0.00000 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 167 19 H 1S -0.00010 -0.00009 0.00000 0.00000 0.00000 168 2S -0.00053 0.00120 -0.00019 0.00001 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00002 0.00001 0.00001 0.00004 0.00000 171 21 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 172 2S -0.00019 -0.00016 -0.00001 -0.00001 0.00000 173 2PX -0.00012 -0.00028 -0.00007 0.00048 0.00000 174 2PY 0.00003 0.00007 -0.00003 -0.00003 0.00000 175 2PZ -0.00012 -0.00055 -0.00009 0.00040 0.00000 176 3S -0.00145 -0.00144 -0.00010 -0.00027 0.00000 177 3PX -0.00079 -0.00142 -0.00039 0.00262 0.00002 178 3PY 0.00020 0.00026 -0.00020 -0.00021 0.00000 179 3PZ -0.00082 -0.00271 -0.00043 0.00166 0.00001 180 4XX -0.00001 -0.00003 -0.00001 0.00002 0.00000 181 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00001 0.00003 0.00000 0.00001 0.00000 185 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 186 22 H 1S -0.00001 -0.00003 0.00001 0.00007 0.00000 187 2S 0.00009 -0.00016 0.00004 0.00124 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00017 -0.00001 0.00010 0.00002 0.00000 71 72 73 74 75 71 4YY 0.00124 72 4ZZ -0.00011 0.00106 73 4XY 0.00000 0.00000 0.00092 74 4XZ 0.00000 0.00000 0.00000 0.00128 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 76 6 C 1S 0.00000 -0.00008 0.00000 -0.00002 -0.00005 77 2S -0.00018 0.00167 0.00007 0.00040 0.00085 78 2PX -0.00003 0.00056 0.00004 0.00051 0.00021 79 2PY -0.00006 0.00111 0.00000 0.00020 0.00006 80 2PZ -0.00035 0.00032 0.00020 0.00056 0.00129 81 3S -0.00039 0.00251 0.00004 0.00013 0.00034 82 3PX -0.00013 0.00058 0.00006 0.00050 0.00004 83 3PY -0.00036 0.00056 0.00002 0.00000 0.00025 84 3PZ -0.00016 -0.00041 0.00003 0.00014 0.00018 85 4XX -0.00001 -0.00004 0.00000 0.00000 -0.00002 86 4YY 0.00002 -0.00006 0.00000 -0.00001 0.00000 87 4ZZ -0.00009 0.00007 0.00001 -0.00007 -0.00007 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00001 -0.00002 0.00002 -0.00006 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 98 2S 0.00069 -0.00039 0.00000 -0.00001 0.00010 99 11 H 1S -0.00083 0.00094 0.00085 0.00326 0.00096 100 2S -0.00148 0.00167 0.00021 0.00078 0.00021 101 12 H 1S -0.00079 -0.00088 0.00173 0.00104 0.00019 102 2S -0.00113 -0.00223 0.00039 0.00030 0.00003 103 13 H 1S 0.00003 0.00000 0.00003 -0.00001 0.00004 104 2S -0.00005 0.00004 0.00017 -0.00003 0.00016 105 14 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 106 2S -0.00016 0.00021 0.00030 -0.00001 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00001 0.00001 113 3PX -0.00001 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00001 -0.00001 0.00000 0.00001 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00001 0.00002 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00001 0.00000 0.00002 0.00000 157 3S -0.00003 0.00008 0.00000 0.00002 0.00000 158 3PX -0.00004 0.00019 0.00000 0.00007 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 160 3PZ -0.00008 0.00027 0.00000 0.00017 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 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 -0.00001 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 76 77 78 79 80 76 6 C 1S 2.05539 77 2S -0.01307 0.32425 78 2PX 0.00000 0.00000 0.36207 79 2PY 0.00000 0.00000 0.00000 0.40928 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38250 81 3S -0.03818 0.23930 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10855 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07771 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09772 85 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 86 4YY -0.00143 0.00093 0.00000 0.00000 0.00000 87 4ZZ -0.00110 -0.00513 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00000 0.00006 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 0.00023 0.00018 0.00012 95 9 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 96 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 97 10 H 1S -0.00195 0.03087 0.00198 0.09590 0.00073 98 2S -0.00123 0.01240 0.00047 0.06347 0.00051 99 11 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 100 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 101 12 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 102 2S 0.00019 -0.00269 -0.00596 -0.00013 -0.00244 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00001 0.00012 0.00023 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00009 0.00011 0.00015 0.00007 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 109 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 111 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 112 3S 0.00000 -0.00040 -0.00020 -0.00091 0.00021 113 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00038 114 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 115 3PZ 0.00000 -0.00036 -0.00039 -0.00021 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00004 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 153 2S 0.00000 -0.00022 0.00045 0.00006 0.00014 154 2PX 0.00000 0.00019 0.00410 0.00073 0.00179 155 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 156 2PZ 0.00000 0.00025 0.00286 0.00032 0.00071 157 3S 0.00026 -0.00044 0.00422 0.00166 -0.00084 158 3PX 0.00004 -0.00086 0.00891 0.00223 0.00760 159 3PY 0.00000 -0.00060 0.00145 0.00048 0.00107 160 3PZ 0.00006 0.00096 0.01020 0.00112 0.00028 161 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 162 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 163 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 164 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 165 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 166 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00003 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 -0.00007 -0.00036 0.00000 0.00002 177 3PX 0.00001 -0.00036 -0.00226 -0.00004 -0.00008 178 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 179 3PZ 0.00000 -0.00003 -0.00024 -0.00001 0.00012 180 4XX 0.00000 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 -0.00005 -0.00009 0.00000 -0.00012 187 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00254 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00004 0.00005 0.00006 81 82 83 84 85 81 3S 0.32242 82 3PX 0.00000 0.11515 83 3PY 0.00000 0.00000 0.06049 84 3PZ 0.00000 0.00000 0.00000 0.09828 85 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 86 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 87 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00002 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 92 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 93 8 H 1S 0.00011 0.00013 0.00005 0.00007 0.00000 94 2S 0.00174 0.00166 0.00107 0.00078 0.00000 95 9 H 1S -0.00418 -0.00265 -0.00011 -0.00110 0.00003 96 2S -0.01533 -0.01113 -0.00023 -0.00439 0.00020 97 10 H 1S 0.04336 0.00041 0.04370 0.00037 -0.00104 98 2S 0.02277 -0.00096 0.04289 0.00002 -0.00178 99 11 H 1S -0.00123 -0.00006 0.00017 -0.00549 0.00000 100 2S -0.00414 -0.00073 0.00036 -0.01724 -0.00002 101 12 H 1S -0.00205 -0.00186 0.00011 0.00005 0.00003 102 2S -0.01204 -0.01214 -0.00024 0.00530 0.00053 103 13 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 104 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 105 14 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 106 2S 0.00051 0.00091 -0.00014 -0.00001 0.00000 107 15 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 108 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 109 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 110 2PY -0.00020 -0.00073 -0.00006 -0.00054 0.00000 111 2PZ -0.00005 -0.00050 0.00028 0.00000 0.00000 112 3S -0.00050 -0.00097 -0.00001 0.00042 0.00006 113 3PX -0.00053 -0.00112 0.00119 -0.00113 0.00010 114 3PY -0.00125 -0.00018 -0.00085 -0.00026 -0.00010 115 3PZ 0.00024 -0.00219 0.00119 -0.00010 0.00011 116 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 117 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 118 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 119 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 120 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 121 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 124 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 125 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 128 3PX -0.00011 0.00022 -0.00036 0.00000 0.00000 129 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 130 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 143 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 144 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 145 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 146 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 153 2S 0.00035 -0.00045 0.00083 0.00142 0.00007 154 2PX 0.00123 0.00901 0.00164 0.00728 0.00014 155 2PY 0.00003 0.00101 -0.00014 0.00103 0.00006 156 2PZ 0.00305 0.00850 0.00147 0.00052 0.00010 157 3S 0.00289 0.00395 0.00267 0.00242 0.00053 158 3PX 0.00414 0.00968 0.00332 0.01446 0.00058 159 3PY 0.00013 0.00211 -0.00029 0.00219 0.00019 160 3PZ 0.00489 0.01513 0.00191 -0.00263 0.00044 161 4XX 0.00098 0.00079 0.00036 0.00083 -0.00001 162 4YY -0.00024 -0.00021 -0.00006 -0.00018 0.00000 163 4ZZ -0.00039 -0.00022 -0.00018 -0.00020 0.00000 164 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 165 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 166 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 167 19 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 168 2S 0.00050 0.00026 0.00032 -0.00023 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 171 21 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 172 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 173 2PX -0.00084 -0.00150 -0.00011 -0.00019 0.00000 174 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 175 2PZ -0.00015 -0.00012 -0.00002 0.00025 0.00000 176 3S -0.00028 0.00055 0.00010 -0.00022 -0.00001 177 3PX -0.00632 -0.00804 -0.00061 -0.00102 0.00011 178 3PY -0.00022 0.00025 0.00006 -0.00003 0.00000 179 3PZ -0.00099 -0.00082 -0.00010 0.00213 0.00001 180 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 181 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 182 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 183 4XY 0.00001 0.00001 -0.00002 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 -0.00131 -0.00214 0.00004 -0.00123 0.00001 187 2S -0.00751 -0.00688 0.00017 -0.00699 0.00007 188 23 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 189 2S 0.00026 0.00059 0.00004 0.00065 0.00000 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00025 0.00145 88 4XY 0.00000 0.00000 0.00050 89 4XZ 0.00000 0.00000 0.00000 0.00080 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 96 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 97 10 H 1S 0.00734 -0.00119 0.00026 0.00001 0.00009 98 2S 0.00672 -0.00309 0.00006 0.00000 0.00001 99 11 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 100 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 101 12 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 102 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 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 0.00004 -0.00005 0.00000 0.00001 0.00001 113 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 114 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 115 3PZ -0.00001 -0.00003 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00001 0.00007 0.00001 154 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 155 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 156 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 157 3S -0.00030 0.00002 0.00006 0.00020 0.00000 158 3PX -0.00029 0.00012 0.00008 0.00030 0.00007 159 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 160 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 161 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 0.00000 187 2S -0.00005 0.00007 0.00000 0.00003 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 91 92 93 94 95 91 7 H 1S 0.21712 92 2S 0.11481 0.16355 93 8 H 1S -0.00001 -0.00097 0.21682 94 2S -0.00090 -0.00558 0.11750 0.17042 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.21682 96 2S 0.00000 -0.00013 -0.00094 -0.00557 0.11750 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00013 -0.00097 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00012 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00002 0.00000 103 13 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 104 2S -0.00019 -0.00046 0.00000 -0.00004 0.00000 105 14 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 106 2S -0.00045 0.00004 0.00000 -0.00019 0.00000 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00029 0.00000 0.00001 0.00000 109 2PX -0.00003 -0.00105 0.00000 0.00020 0.00000 110 2PY -0.00003 -0.00093 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00033 0.00000 -0.00002 0.00000 112 3S -0.00100 -0.00559 0.00002 0.00054 0.00000 113 3PX -0.00090 -0.00369 0.00003 0.00074 0.00001 114 3PY 0.00043 0.00128 -0.00001 -0.00001 0.00000 115 3PZ -0.00029 -0.00189 -0.00003 -0.00030 0.00000 116 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00007 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00071 0.00000 -0.00001 0.00000 128 3PX -0.00003 0.00028 0.00000 -0.00003 0.00000 129 3PY -0.00001 0.00031 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 157 3S 0.00003 0.00069 0.00000 -0.00008 0.00002 158 3PX -0.00001 0.00007 0.00001 0.00013 0.00003 159 3PY 0.00006 0.00084 0.00000 -0.00007 -0.00001 160 3PZ 0.00000 0.00009 0.00000 0.00003 -0.00003 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00001 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 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 -0.00005 0.00000 0.00000 0.00005 188 23 H 1S -0.00001 -0.00034 0.00000 0.00001 0.00000 189 2S -0.00032 -0.00070 0.00005 0.00049 0.00000 96 97 98 99 100 96 2S 0.17042 97 10 H 1S -0.00090 0.21712 98 2S -0.00558 0.11481 0.16355 99 11 H 1S 0.00000 0.00000 -0.00016 0.21401 100 2S -0.00004 -0.00019 -0.00046 0.11460 0.16112 101 12 H 1S 0.00000 -0.00001 -0.00029 -0.00048 -0.00779 102 2S -0.00019 -0.00045 0.00004 -0.00801 -0.02449 103 13 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00211 104 2S 0.00001 0.00000 -0.00012 -0.00211 -0.00891 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00040 106 2S 0.00002 0.00000 -0.00017 0.00043 0.00383 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 0.00000 0.00001 0.00000 0.00001 110 2PY -0.00001 0.00000 0.00007 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 112 3S -0.00008 0.00003 0.00069 0.00000 0.00015 113 3PX 0.00013 -0.00001 0.00007 0.00000 0.00000 114 3PY -0.00007 0.00006 0.00084 0.00000 0.00004 115 3PZ 0.00003 0.00000 0.00009 0.00000 0.00017 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 129 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00002 0.00000 0.00002 143 3PX 0.00000 0.00000 -0.00003 0.00000 -0.00004 144 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 145 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 153 2S 0.00001 -0.00001 -0.00029 0.00000 0.00001 154 2PX 0.00020 -0.00003 -0.00105 0.00000 0.00006 155 2PY 0.00001 -0.00003 -0.00093 0.00000 0.00000 156 2PZ -0.00002 0.00000 -0.00033 0.00000 0.00011 157 3S 0.00054 -0.00101 -0.00560 0.00000 0.00009 158 3PX 0.00074 -0.00090 -0.00370 0.00005 0.00112 159 3PY -0.00001 0.00043 0.00129 0.00000 0.00010 160 3PZ -0.00030 -0.00029 -0.00189 0.00004 0.00108 161 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00010 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00001 0.00000 0.00004 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00007 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00006 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00071 0.00000 0.00006 177 3PX -0.00003 -0.00003 0.00028 0.00000 0.00002 178 3PY 0.00000 -0.00001 0.00031 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 180 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00034 0.00000 0.00000 187 2S 0.00049 -0.00032 -0.00070 0.00000 -0.00010 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00005 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21431 102 2S 0.11234 0.16971 103 13 H 1S 0.00000 0.00043 0.21401 104 2S 0.00040 0.00383 0.11460 0.16113 105 14 H 1S -0.00004 -0.00191 -0.00048 -0.00779 0.21431 106 2S -0.00191 -0.01017 -0.00801 -0.02450 0.11234 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00003 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00006 0.00000 110 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00003 0.00000 0.00011 -0.00001 112 3S 0.00002 0.00058 0.00000 0.00009 -0.00014 113 3PX 0.00001 0.00010 0.00005 0.00112 -0.00012 114 3PY -0.00004 0.00010 0.00000 0.00010 -0.00005 115 3PZ 0.00006 0.00047 0.00004 0.00108 -0.00093 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 -0.00001 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 127 3S 0.00000 0.00013 0.00000 0.00006 -0.00017 128 3PX 0.00000 -0.00016 0.00000 0.00002 0.00003 129 3PY 0.00000 0.00016 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00016 0.00000 0.00001 -0.00011 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00025 0.00000 0.00000 0.00000 140 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 142 3S -0.00016 -0.00117 0.00000 0.00002 -0.00016 143 3PX 0.00023 0.00050 0.00000 -0.00004 0.00023 144 3PY 0.00009 0.00049 0.00000 -0.00001 0.00009 145 3PZ -0.00031 0.00006 0.00000 0.00000 -0.00031 146 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 154 2PX 0.00000 -0.00008 0.00000 0.00001 0.00000 155 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 156 2PZ -0.00001 -0.00157 0.00000 0.00001 0.00000 157 3S -0.00014 -0.00181 0.00000 0.00015 0.00002 158 3PX -0.00012 -0.00059 0.00000 0.00000 0.00001 159 3PY -0.00005 -0.00015 0.00000 0.00004 -0.00004 160 3PZ -0.00092 -0.00686 0.00000 0.00017 0.00006 161 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00009 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00001 -0.00041 0.00000 0.00000 -0.00001 168 2S 0.00041 -0.00163 0.00000 0.00004 0.00041 169 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 170 2S 0.00001 0.00030 0.00000 0.00000 0.00001 171 21 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 172 2S 0.00000 0.00017 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00067 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00178 0.00000 0.00000 0.00000 176 3S -0.00017 0.00164 0.00000 -0.00001 0.00000 177 3PX 0.00003 0.00389 0.00000 -0.00002 0.00000 178 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 3PZ -0.00011 0.00854 0.00000 -0.00001 0.00000 180 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 187 2S 0.00002 0.00063 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00007 0.00000 -0.00010 0.00002 106 107 108 109 110 106 2S 0.16973 107 15 C 1S 0.00001 2.05308 108 2S -0.00016 -0.01377 0.33271 109 2PX -0.00008 0.00000 0.00000 0.34243 110 2PY -0.00003 0.00000 0.00000 0.00000 0.42493 111 2PZ -0.00157 0.00000 0.00000 0.00000 0.00000 112 3S -0.00181 -0.03365 0.22865 0.00000 0.00000 113 3PX -0.00059 0.00000 0.00000 0.09262 0.00000 114 3PY -0.00015 0.00000 0.00000 0.00000 0.06602 115 3PZ -0.00687 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00007 -0.00093 -0.00908 0.00000 0.00000 117 4YY 0.00003 -0.00141 0.00065 0.00000 0.00000 118 4ZZ 0.00009 -0.00117 -0.00410 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 O 1S -0.00002 0.00000 -0.00005 -0.00042 -0.00005 123 2S 0.00017 -0.00002 0.00084 0.00767 0.00143 124 2PX 0.00067 -0.00020 0.01074 0.01587 0.00598 125 2PY 0.00000 -0.00004 0.00219 0.00590 -0.00059 126 2PZ 0.00178 -0.00009 0.00440 0.01807 0.00283 127 3S 0.00164 0.00082 -0.00807 0.01396 -0.00376 128 3PX 0.00389 -0.00191 0.02093 0.01157 0.00724 129 3PY -0.00001 -0.00069 0.00641 0.00954 -0.00353 130 3PZ 0.00854 -0.00088 0.00728 0.02018 0.00356 131 4XX -0.00003 -0.00008 0.00110 -0.00095 0.00092 132 4YY -0.00011 -0.00001 0.00015 0.00052 0.00000 133 4ZZ 0.00007 -0.00002 0.00016 0.00037 0.00044 134 4XY 0.00000 -0.00007 0.00081 0.00082 0.00016 135 4XZ 0.00004 -0.00013 0.00128 0.00069 0.00037 136 4YZ 0.00000 -0.00003 0.00036 0.00119 0.00014 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00021 0.00000 -0.00011 -0.00026 -0.00014 139 2PX -0.00025 0.00000 -0.00032 -0.00038 -0.00014 140 2PY -0.00010 0.00000 -0.00002 -0.00028 0.00000 141 2PZ -0.00004 0.00000 -0.00018 -0.00047 -0.00011 142 3S -0.00118 0.00008 -0.00081 -0.00228 -0.00125 143 3PX 0.00051 0.00017 -0.00200 -0.00088 -0.00098 144 3PY 0.00050 0.00001 -0.00022 -0.00166 -0.00001 145 3PZ 0.00006 0.00010 -0.00134 -0.00248 -0.00070 146 4XX 0.00005 0.00000 0.00003 0.00009 -0.00001 147 4YY 0.00002 0.00000 -0.00001 -0.00005 0.00000 148 4ZZ -0.00005 0.00000 0.00001 0.00006 -0.00001 149 4XY 0.00002 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00006 0.00000 151 4YZ 0.00003 0.00000 0.00000 0.00003 0.00000 152 18 C 1S 0.00000 0.00000 -0.00063 0.00000 -0.00272 153 2S 0.00003 -0.00063 0.01386 0.00000 0.04191 154 2PX 0.00000 0.00000 0.00000 0.01372 0.00000 155 2PY 0.00004 -0.00272 0.04191 0.00000 0.09851 156 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 157 3S 0.00058 0.00026 0.01029 0.00000 0.03373 158 3PX 0.00010 0.00000 0.00000 0.01740 0.00000 159 3PY 0.00011 0.00027 0.00862 0.00000 0.01848 160 3PZ 0.00047 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 -0.00062 0.00000 -0.00158 162 4YY 0.00000 -0.00026 0.00347 0.00000 0.00307 163 4ZZ 0.00000 0.00000 -0.00060 0.00000 -0.00128 164 4XY 0.00000 0.00000 0.00000 0.00188 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00041 0.00000 0.00000 0.00000 0.00000 168 2S -0.00163 0.00000 0.00010 0.00012 0.00000 169 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 170 2S 0.00030 0.00000 0.00014 0.00067 0.00002 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 -0.00002 -0.00003 -0.00005 173 2PX -0.00001 0.00000 -0.00004 0.00007 -0.00011 174 2PY 0.00001 0.00000 -0.00014 -0.00008 -0.00028 175 2PZ -0.00002 0.00000 0.00000 -0.00005 -0.00011 176 3S 0.00013 -0.00001 -0.00022 -0.00039 0.00117 177 3PX -0.00016 0.00004 -0.00092 0.00062 -0.00116 178 3PY 0.00016 0.00011 -0.00316 -0.00106 -0.00315 179 3PZ -0.00016 0.00000 0.00003 -0.00088 -0.00165 180 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00004 181 4YY 0.00000 0.00000 -0.00002 -0.00001 -0.00004 182 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 183 4XY 0.00000 0.00000 0.00002 0.00002 0.00009 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00000 0.00000 0.00001 0.00001 0.00005 186 22 H 1S 0.00000 0.00000 -0.00015 0.00000 -0.00039 187 2S -0.00007 0.00021 -0.00327 -0.00019 -0.00528 188 23 H 1S 0.00004 -0.00241 0.03866 0.00591 0.04489 189 2S 0.00063 -0.00196 0.02213 0.00208 0.02490 111 112 113 114 115 111 2PZ 0.38144 112 3S 0.00000 0.32937 113 3PX 0.00000 0.00000 0.10159 114 3PY 0.00000 0.00000 0.00000 0.05234 115 3PZ 0.09840 0.00000 0.00000 0.00000 0.10256 116 4XX 0.00000 -0.00729 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00119 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00279 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 O 1S -0.00025 0.00140 0.00015 -0.00027 0.00046 123 2S 0.00479 -0.02075 -0.00320 0.00297 -0.00553 124 2PX 0.01760 0.00352 0.00071 0.00077 0.00342 125 2PY 0.00303 0.00283 -0.00019 0.00425 0.00014 126 2PZ 0.00262 0.00488 0.00827 0.00120 -0.00135 127 3S 0.00647 -0.07407 -0.00233 0.00192 -0.01532 128 3PX 0.01851 0.00039 -0.00159 0.00003 0.00086 129 3PY 0.00510 0.00741 -0.00022 0.01112 0.00033 130 3PZ -0.00177 0.01055 0.01079 0.00224 -0.00697 131 4XX 0.00145 0.00209 -0.00121 0.00054 0.00143 132 4YY 0.00034 0.00074 -0.00008 -0.00021 0.00025 133 4ZZ -0.00042 0.00085 0.00115 0.00016 -0.00054 134 4XY 0.00106 0.00020 0.00001 0.00018 0.00008 135 4XZ -0.00007 0.00037 0.00001 0.00003 0.00007 136 4YZ 0.00007 0.00012 0.00022 0.00010 0.00000 137 17 C 1S 0.00000 0.00005 0.00012 0.00006 0.00001 138 2S -0.00006 -0.00062 -0.00157 -0.00088 0.00040 139 2PX -0.00034 -0.00244 -0.00133 -0.00011 -0.00089 140 2PY -0.00023 0.00043 -0.00159 -0.00074 -0.00102 141 2PZ -0.00004 -0.00161 -0.00243 0.00000 0.00011 142 3S -0.00052 0.00099 -0.00339 -0.00237 0.00193 143 3PX -0.00164 -0.00502 -0.00070 -0.00033 -0.00170 144 3PY -0.00137 0.00084 -0.00156 -0.00065 -0.00107 145 3PZ 0.00016 -0.00083 -0.00408 -0.00091 0.00023 146 4XX 0.00007 -0.00006 0.00027 0.00004 0.00013 147 4YY -0.00003 -0.00017 -0.00046 0.00005 -0.00025 148 4ZZ 0.00002 0.00023 0.00033 -0.00010 0.00015 149 4XY 0.00002 0.00002 -0.00010 -0.00004 -0.00005 150 4XZ 0.00003 -0.00008 0.00004 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00002 -0.00004 -0.00002 152 18 C 1S 0.00000 0.00026 0.00000 0.00028 0.00000 153 2S 0.00000 0.01029 0.00000 0.00861 0.00000 154 2PX 0.00000 0.00000 0.01740 0.00000 0.00000 155 2PY 0.00000 0.03374 0.00000 0.01848 0.00000 156 2PZ 0.01086 0.00000 0.00000 0.00000 0.01781 157 3S 0.00000 -0.01361 0.00000 -0.01174 0.00001 158 3PX 0.00000 0.00000 0.01746 0.00000 0.00000 159 3PY 0.00000 -0.01171 0.00000 0.00241 0.00000 160 3PZ 0.01781 -0.00001 0.00000 0.00000 0.02683 161 4XX 0.00000 -0.00118 0.00000 -0.00137 0.00000 162 4YY 0.00000 0.00356 0.00000 0.00124 0.00000 163 4ZZ 0.00000 -0.00192 0.00000 -0.00095 0.00000 164 4XY 0.00000 0.00000 0.00103 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00225 0.00000 0.00000 0.00000 0.00116 167 19 H 1S 0.00000 0.00018 0.00017 -0.00007 0.00017 168 2S 0.00043 0.00203 0.00046 -0.00046 0.00217 169 20 H 1S 0.00000 0.00005 0.00023 0.00000 0.00002 170 2S 0.00000 -0.00050 0.00265 0.00036 -0.00054 171 21 O 1S 0.00000 -0.00011 0.00000 -0.00015 0.00000 172 2S -0.00002 0.00179 -0.00003 0.00174 0.00025 173 2PX -0.00005 -0.00092 0.00022 0.00021 -0.00027 174 2PY -0.00004 -0.00384 0.00076 -0.00369 0.00081 175 2PZ 0.00002 0.00026 -0.00065 -0.00124 -0.00030 176 3S -0.00121 0.00994 0.00081 0.01251 -0.00263 177 3PX -0.00104 -0.00454 -0.00090 0.00155 -0.00161 178 3PY -0.00071 -0.01573 0.00239 -0.00901 0.00201 179 3PZ -0.00016 0.00162 -0.00236 -0.00410 -0.00234 180 4XX 0.00002 0.00006 -0.00008 -0.00029 0.00017 181 4YY 0.00001 -0.00052 0.00001 -0.00050 0.00017 182 4ZZ 0.00000 -0.00009 0.00001 -0.00017 -0.00001 183 4XY 0.00000 -0.00003 0.00001 0.00008 0.00000 184 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 185 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 186 22 H 1S -0.00002 -0.00361 0.00010 -0.00422 -0.00024 187 2S -0.00050 -0.01447 0.00014 -0.00811 -0.00032 188 23 H 1S 0.04990 0.05419 0.00196 0.01351 0.02314 189 2S 0.02999 0.03686 -0.00090 0.00986 0.02398 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00031 0.00121 118 4ZZ -0.00014 -0.00008 0.00151 119 4XY 0.00000 0.00000 0.00000 0.00141 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00005 0.00000 0.00000 -0.00004 -0.00007 123 2S 0.00122 -0.00017 0.00011 0.00084 0.00144 124 2PX -0.00088 -0.00043 0.00147 0.00040 0.00277 125 2PY 0.00085 0.00014 0.00022 0.00020 0.00106 126 2PZ 0.00372 -0.00029 -0.00052 0.00114 0.00019 127 3S 0.00219 -0.00013 0.00021 0.00097 0.00105 128 3PX -0.00184 -0.00137 0.00375 0.00003 0.00095 129 3PY 0.00134 -0.00054 0.00047 0.00067 0.00076 130 3PZ 0.00621 -0.00097 -0.00187 0.00070 0.00000 131 4XX -0.00006 -0.00001 0.00006 0.00002 0.00003 132 4YY 0.00009 -0.00003 0.00002 0.00001 0.00008 133 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 134 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 135 4XZ 0.00002 -0.00002 -0.00001 0.00003 0.00005 136 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00001 0.00002 0.00000 139 2PX 0.00005 -0.00002 0.00004 0.00004 0.00005 140 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 141 2PZ 0.00003 -0.00001 0.00002 0.00003 0.00003 142 3S -0.00005 -0.00008 0.00012 0.00006 -0.00005 143 3PX 0.00001 -0.00015 0.00037 0.00007 0.00006 144 3PY -0.00013 0.00003 0.00005 -0.00007 -0.00006 145 3PZ 0.00042 -0.00010 -0.00009 0.00003 -0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 153 2S -0.00062 0.00347 -0.00060 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00188 0.00000 155 2PY -0.00158 0.00307 -0.00128 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00118 0.00357 -0.00192 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00103 0.00000 159 3PY -0.00137 0.00124 -0.00095 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00003 -0.00004 0.00000 0.00000 0.00000 162 4YY -0.00004 -0.00001 -0.00004 0.00000 0.00000 163 4ZZ 0.00000 -0.00004 0.00004 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00010 0.00001 0.00003 0.00000 0.00001 171 21 O 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 0.00001 0.00000 0.00001 0.00000 174 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S -0.00007 0.00012 0.00003 0.00002 -0.00002 177 3PX -0.00002 0.00009 0.00007 0.00007 0.00000 178 3PY -0.00008 0.00034 0.00001 0.00014 -0.00004 179 3PZ 0.00003 0.00005 -0.00003 0.00005 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 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 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00025 -0.00030 0.00023 0.00000 0.00001 188 23 H 1S -0.00151 0.00020 0.00153 0.00051 0.00026 189 2S -0.00284 0.00016 0.00253 0.00011 0.00004 121 122 123 124 125 121 4YZ 0.00192 122 16 O 1S -0.00003 2.07618 123 2S 0.00052 -0.04171 0.50284 124 2PX 0.00104 0.00000 0.00000 0.64515 125 2PY 0.00012 0.00000 0.00000 0.00000 0.65535 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00085 -0.04198 0.45994 0.00000 0.00000 128 3PX 0.00066 0.00000 0.00000 0.20441 0.00000 129 3PY 0.00039 0.00000 0.00000 0.00000 0.21116 130 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00002 -0.00051 -0.00156 0.00000 0.00000 132 4YY 0.00001 -0.00042 -0.00463 0.00000 0.00000 133 4ZZ -0.00001 -0.00045 -0.00364 0.00000 0.00000 134 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 -0.00004 -0.00017 138 2S 0.00002 0.00000 -0.00007 0.00268 0.01085 139 2PX 0.00004 -0.00012 0.00252 0.00047 0.01207 140 2PY 0.00000 -0.00034 0.00703 0.01054 0.02155 141 2PZ 0.00002 -0.00008 0.00163 0.00205 0.00850 142 3S 0.00007 0.00104 -0.01572 0.00172 0.00982 143 3PX 0.00007 0.00016 -0.00180 -0.00020 0.00557 144 3PY -0.00005 -0.00014 0.00072 0.00523 0.00125 145 3PZ 0.00003 0.00011 -0.00119 0.00271 0.00377 146 4XX 0.00000 0.00001 -0.00022 -0.00009 0.00023 147 4YY 0.00000 -0.00006 0.00173 0.00157 -0.00034 148 4ZZ 0.00000 0.00001 -0.00020 0.00019 -0.00006 149 4XY 0.00000 -0.00004 0.00099 -0.00010 0.00244 150 4XZ 0.00000 -0.00001 0.00019 0.00003 0.00088 151 4YZ 0.00000 -0.00003 0.00077 0.00121 0.00176 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00002 -0.00004 -0.00014 154 2PX 0.00000 0.00000 -0.00003 0.00007 -0.00008 155 2PY 0.00000 0.00000 -0.00005 -0.00011 -0.00028 156 2PZ 0.00225 0.00000 -0.00002 -0.00005 -0.00004 157 3S 0.00000 -0.00011 0.00179 -0.00092 -0.00384 158 3PX 0.00000 0.00000 -0.00003 0.00022 0.00076 159 3PY 0.00000 -0.00015 0.00174 0.00022 -0.00369 160 3PZ 0.00116 0.00000 0.00025 -0.00027 0.00081 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00020 0.00000 0.00000 0.00001 0.00001 167 19 H 1S 0.00000 0.00000 -0.00004 0.00002 -0.00004 168 2S 0.00000 0.00006 -0.00079 0.00100 -0.00101 169 20 H 1S 0.00000 0.00000 -0.00005 -0.00022 -0.00004 170 2S -0.00001 0.00004 -0.00092 -0.00552 -0.00111 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00000 -0.00001 0.00000 -0.00007 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00035 0.00000 -0.00097 177 3PX 0.00006 0.00000 0.00000 0.00008 0.00000 178 3PY 0.00009 0.00002 -0.00049 0.00000 -0.00579 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 0.00001 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 0.00003 0.00000 0.00000 0.00000 0.00000 187 2S 0.00019 0.00000 0.00003 0.00007 0.00012 188 23 H 1S 0.00407 0.00000 -0.00007 -0.00003 -0.00001 189 2S 0.00070 0.00016 -0.00236 -0.00051 -0.00015 126 127 128 129 130 126 2PZ 0.72022 127 3S 0.00000 0.78071 128 3PX 0.00000 0.00000 0.26926 129 3PY 0.00000 0.00000 0.00000 0.27225 130 3PZ 0.23676 0.00000 0.00000 0.00000 0.31738 131 4XX 0.00000 -0.00300 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01288 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00581 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00003 0.00089 -0.00036 -0.00268 -0.00021 138 2S 0.00177 -0.01433 0.00389 0.02690 0.00215 139 2PX 0.00191 0.00277 -0.00344 0.01734 0.00124 140 2PY 0.00807 0.00719 0.01106 0.02022 0.00942 141 2PZ -0.00029 0.00243 0.00147 0.01257 -0.00402 142 3S 0.00124 -0.06153 0.00145 0.02189 0.00059 143 3PX 0.00182 -0.00547 0.00003 0.00901 0.00255 144 3PY 0.00413 -0.00298 0.00680 0.00004 0.00587 145 3PZ 0.00311 -0.00496 0.00458 0.00593 0.00946 146 4XX 0.00035 -0.00106 -0.00128 0.00081 0.00134 147 4YY 0.00107 0.00563 0.00226 -0.00058 0.00157 148 4ZZ 0.00009 -0.00164 0.00110 -0.00025 -0.00103 149 4XY 0.00122 0.00085 0.00029 0.00114 0.00086 150 4XZ 0.00000 0.00009 -0.00005 0.00061 0.00017 151 4YZ -0.00002 0.00062 0.00086 0.00081 0.00080 152 18 C 1S 0.00000 -0.00001 0.00004 0.00011 0.00000 153 2S 0.00000 -0.00022 -0.00092 -0.00316 0.00003 154 2PX -0.00005 -0.00039 0.00062 -0.00106 -0.00088 155 2PY -0.00011 0.00116 -0.00116 -0.00316 -0.00165 156 2PZ 0.00002 -0.00121 -0.00104 -0.00071 -0.00016 157 3S 0.00026 0.00994 -0.00454 -0.01573 0.00163 158 3PX -0.00065 0.00081 -0.00090 0.00238 -0.00236 159 3PY -0.00123 0.01252 0.00155 -0.00902 -0.00410 160 3PZ -0.00030 -0.00263 -0.00161 0.00202 -0.00234 161 4XX 0.00000 -0.00007 -0.00002 -0.00008 0.00003 162 4YY 0.00000 0.00012 0.00009 0.00034 0.00005 163 4ZZ 0.00000 0.00003 0.00007 0.00001 -0.00003 164 4XY 0.00001 0.00002 0.00007 0.00014 0.00005 165 4XZ 0.00000 -0.00002 0.00000 -0.00004 0.00000 166 4YZ 0.00000 0.00000 0.00006 0.00009 -0.00001 167 19 H 1S -0.00022 -0.00192 0.00067 -0.00077 -0.00539 168 2S -0.00699 -0.00675 0.00496 -0.00371 -0.02734 169 20 H 1S 0.00001 -0.00144 -0.00530 -0.00047 0.00039 170 2S 0.00048 -0.00055 -0.02216 -0.00294 0.00217 171 21 O 1S 0.00000 -0.00001 0.00000 0.00002 0.00000 172 2S 0.00000 0.00035 0.00000 -0.00049 0.00000 173 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 174 2PY 0.00000 -0.00097 0.00000 -0.00579 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 176 3S 0.00000 0.00634 0.00000 -0.00444 0.00000 177 3PX 0.00000 0.00000 0.00091 0.00000 0.00000 178 3PY 0.00000 -0.00444 0.00000 -0.02467 0.00000 179 3PZ 0.00002 0.00000 0.00000 0.00000 0.00043 180 4XX 0.00000 -0.00002 0.00000 -0.00007 0.00000 181 4YY 0.00000 -0.00026 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00001 0.00000 -0.00004 0.00000 183 4XY 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00003 0.00001 187 2S 0.00000 0.00028 0.00067 0.00120 -0.00002 188 23 H 1S -0.00016 -0.00325 -0.00006 -0.00013 -0.00319 189 2S -0.00351 -0.01362 0.00098 -0.00035 -0.01274 131 132 133 134 135 131 4XX 0.00091 132 4YY -0.00008 0.00284 133 4ZZ 0.00002 -0.00006 0.00080 134 4XY 0.00000 0.00000 0.00000 0.00152 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00046 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00013 0.00000 -0.00006 -0.00001 138 2S -0.00002 0.00252 -0.00009 0.00085 0.00011 139 2PX -0.00015 0.00207 -0.00003 -0.00002 -0.00001 140 2PY -0.00031 0.00178 -0.00020 0.00055 0.00012 141 2PZ 0.00001 0.00140 -0.00004 0.00041 0.00005 142 3S 0.00036 0.00288 0.00020 0.00030 0.00002 143 3PX -0.00036 0.00112 -0.00003 0.00011 0.00004 144 3PY -0.00015 0.00042 0.00010 0.00005 -0.00001 145 3PZ -0.00006 0.00080 -0.00017 0.00013 0.00007 146 4XX 0.00002 0.00002 -0.00004 -0.00001 0.00000 147 4YY -0.00010 -0.00004 -0.00006 0.00011 -0.00004 148 4ZZ -0.00001 0.00000 0.00003 0.00000 0.00000 149 4XY 0.00000 0.00016 -0.00004 -0.00001 0.00000 150 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 151 4YZ -0.00004 0.00013 0.00000 0.00008 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 0.00000 0.00002 0.00000 154 2PX -0.00001 -0.00001 0.00001 0.00002 0.00000 155 2PY -0.00004 -0.00004 -0.00002 0.00009 0.00001 156 2PZ 0.00002 0.00001 0.00000 0.00000 0.00000 157 3S 0.00006 -0.00052 -0.00009 -0.00003 -0.00001 158 3PX -0.00008 0.00001 0.00001 0.00001 0.00000 159 3PY -0.00029 -0.00050 -0.00017 0.00008 -0.00001 160 3PZ 0.00017 0.00017 -0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00008 0.00000 0.00002 168 2S -0.00015 -0.00015 0.00077 0.00002 0.00005 169 20 H 1S 0.00009 0.00000 -0.00001 0.00003 0.00000 170 2S 0.00063 -0.00031 -0.00025 -0.00010 0.00000 171 21 O 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 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00026 0.00001 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 3PY -0.00007 0.00002 -0.00004 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 0.00003 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 0.00002 -0.00001 0.00000 0.00000 188 23 H 1S 0.00003 0.00000 0.00008 0.00001 0.00007 189 2S 0.00009 0.00014 0.00047 0.00003 0.00008 136 137 138 139 140 136 4YZ 0.00145 137 17 C 1S -0.00005 2.05026 138 2S 0.00064 -0.01451 0.34527 139 2PX 0.00046 0.00000 0.00000 0.41375 140 2PY 0.00053 0.00000 0.00000 0.00000 0.28615 141 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 142 3S 0.00024 -0.02853 0.21770 0.00000 0.00000 143 3PX 0.00011 0.00000 0.00000 0.08615 0.00000 144 3PY 0.00004 0.00000 0.00000 0.00000 0.04349 145 3PZ 0.00025 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00139 -0.00010 0.00000 0.00000 147 4YY 0.00007 -0.00102 -0.00770 0.00000 0.00000 148 4ZZ 0.00000 -0.00143 0.00062 0.00000 0.00000 149 4XY 0.00009 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 -0.00011 -0.00032 -0.00002 154 2PX 0.00001 0.00000 -0.00026 -0.00038 -0.00028 155 2PY 0.00005 0.00000 -0.00014 -0.00014 0.00000 156 2PZ 0.00000 0.00000 -0.00006 -0.00033 -0.00023 157 3S 0.00002 0.00005 -0.00062 -0.00244 0.00043 158 3PX 0.00002 0.00012 -0.00157 -0.00133 -0.00159 159 3PY 0.00002 0.00006 -0.00088 -0.00011 -0.00074 160 3PZ 0.00000 0.00001 0.00040 -0.00089 -0.00102 161 4XX 0.00000 0.00000 0.00001 0.00005 0.00000 162 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 163 4ZZ 0.00000 0.00000 0.00001 0.00004 0.00001 164 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 166 4YZ 0.00000 0.00000 0.00002 0.00004 0.00000 167 19 H 1S 0.00002 -0.00194 0.03407 0.00226 0.00000 168 2S -0.00014 -0.00114 0.01739 0.00195 0.00000 169 20 H 1S 0.00000 -0.00192 0.03396 0.08992 0.00000 170 2S 0.00001 -0.00117 0.01726 0.05216 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 172 2S 0.00000 -0.00001 -0.00007 0.00252 0.00703 173 2PX 0.00000 -0.00004 0.00268 0.00047 0.01055 174 2PY 0.00000 -0.00017 0.01086 0.01207 0.02158 175 2PZ 0.00000 -0.00003 0.00176 0.00190 0.00806 176 3S 0.00000 0.00089 -0.01433 0.00276 0.00720 177 3PX 0.00000 -0.00036 0.00389 -0.00344 0.01106 178 3PY 0.00000 -0.00268 0.02691 0.01734 0.02025 179 3PZ -0.00001 -0.00021 0.00214 0.00124 0.00941 180 4XX 0.00000 0.00000 -0.00002 -0.00015 -0.00031 181 4YY 0.00000 -0.00013 0.00252 0.00207 0.00178 182 4ZZ 0.00000 0.00000 -0.00009 -0.00003 -0.00021 183 4XY 0.00000 -0.00006 0.00085 -0.00002 0.00055 184 4XZ 0.00000 -0.00001 0.00011 -0.00001 0.00012 185 4YZ 0.00000 -0.00005 0.00064 0.00046 0.00053 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00017 0.00022 0.00016 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00005 0.00000 0.00017 0.00022 0.00016 141 142 143 144 145 141 2PZ 0.43025 142 3S 0.00000 0.24104 143 3PX 0.00000 0.00000 0.06178 144 3PY 0.00000 0.00000 0.00000 0.02824 145 3PZ 0.08371 0.00000 0.00000 0.00000 0.06597 146 4XX 0.00000 0.00123 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00809 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00233 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00008 0.00017 0.00001 0.00010 153 2S -0.00018 -0.00081 -0.00200 -0.00022 -0.00134 154 2PX -0.00047 -0.00228 -0.00088 -0.00166 -0.00248 155 2PY -0.00011 -0.00125 -0.00098 -0.00001 -0.00070 156 2PZ -0.00004 -0.00051 -0.00164 -0.00137 0.00017 157 3S -0.00161 0.00099 -0.00502 0.00085 -0.00083 158 3PX -0.00243 -0.00339 -0.00070 -0.00156 -0.00408 159 3PY 0.00000 -0.00237 -0.00034 -0.00064 -0.00091 160 3PZ 0.00011 0.00193 -0.00170 -0.00107 0.00023 161 4XX 0.00003 -0.00005 0.00000 -0.00013 0.00042 162 4YY -0.00001 -0.00008 -0.00015 0.00003 -0.00010 163 4ZZ 0.00002 0.00012 0.00037 0.00005 -0.00009 164 4XY 0.00003 0.00006 0.00007 -0.00007 0.00003 165 4XZ 0.00003 -0.00005 0.00006 -0.00006 -0.00002 166 4YZ 0.00002 0.00007 0.00007 -0.00005 0.00003 167 19 H 1S 0.09857 0.04287 0.00041 0.00000 0.04299 168 2S 0.05830 0.02661 0.00039 0.00000 0.02688 169 20 H 1S 0.01119 0.04149 0.04466 0.00000 0.00202 170 2S 0.00755 0.02412 0.03595 0.00000 0.00023 171 21 O 1S -0.00008 0.00104 0.00016 -0.00014 0.00011 172 2S 0.00163 -0.01572 -0.00180 0.00072 -0.00119 173 2PX 0.00204 0.00172 -0.00020 0.00523 0.00271 174 2PY 0.00849 0.00983 0.00557 0.00125 0.00376 175 2PZ -0.00029 0.00123 0.00182 0.00412 0.00312 176 3S 0.00242 -0.06154 -0.00547 -0.00299 -0.00496 177 3PX 0.00147 0.00145 0.00003 0.00681 0.00458 178 3PY 0.01255 0.02190 0.00902 0.00004 0.00592 179 3PZ -0.00402 0.00059 0.00255 0.00586 0.00947 180 4XX 0.00001 0.00036 -0.00036 -0.00015 -0.00006 181 4YY 0.00140 0.00288 0.00112 0.00042 0.00079 182 4ZZ -0.00004 0.00020 -0.00003 0.00010 -0.00017 183 4XY 0.00041 0.00030 0.00011 0.00005 0.00013 184 4XZ 0.00005 0.00002 0.00004 -0.00001 0.00007 185 4YZ 0.00007 0.00024 0.00011 0.00004 0.00025 186 22 H 1S 0.00000 0.00013 0.00017 0.00018 0.00007 187 2S 0.00024 0.00124 0.00143 0.00115 0.00043 188 23 H 1S 0.00000 0.00013 0.00017 0.00018 0.00007 189 2S 0.00024 0.00124 0.00143 0.00115 0.00043 146 147 148 149 150 146 4XX 0.00298 147 4YY -0.00035 0.00328 148 4ZZ -0.00051 -0.00042 0.00313 149 4XY 0.00000 0.00000 0.00000 0.00256 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00003 -0.00001 0.00001 0.00001 0.00000 154 2PX 0.00009 -0.00005 0.00006 0.00000 0.00006 155 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00007 -0.00003 0.00002 0.00002 0.00003 157 3S -0.00006 -0.00017 0.00023 0.00002 -0.00008 158 3PX 0.00027 -0.00046 0.00033 -0.00010 0.00004 159 3PY 0.00004 0.00005 -0.00010 -0.00004 0.00001 160 3PZ 0.00013 -0.00025 0.00015 -0.00005 0.00001 161 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00144 -0.00139 0.00895 0.00000 0.00023 168 2S -0.00552 -0.00279 0.00958 0.00000 0.00000 169 20 H 1S 0.00754 -0.00140 -0.00146 0.00000 0.00171 170 2S 0.00803 -0.00271 -0.00464 0.00000 0.00034 171 21 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 172 2S -0.00022 0.00173 -0.00020 0.00100 0.00019 173 2PX -0.00009 0.00157 0.00019 -0.00010 0.00003 174 2PY 0.00023 -0.00033 -0.00006 0.00245 0.00087 175 2PZ 0.00035 0.00107 0.00009 0.00122 0.00000 176 3S -0.00106 0.00563 -0.00164 0.00085 0.00009 177 3PX -0.00128 0.00226 0.00109 0.00029 -0.00005 178 3PY 0.00081 -0.00057 -0.00026 0.00114 0.00060 179 3PZ 0.00134 0.00157 -0.00102 0.00086 0.00017 180 4XX 0.00002 -0.00010 -0.00001 0.00000 0.00000 181 4YY 0.00002 -0.00004 0.00000 0.00016 0.00014 182 4ZZ -0.00004 -0.00006 0.00003 -0.00004 0.00000 183 4XY -0.00001 0.00011 0.00000 -0.00001 0.00000 184 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00007 0.00000 0.00009 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00235 152 18 C 1S 0.00000 2.05308 153 2S 0.00000 -0.01377 0.33270 154 2PX 0.00003 0.00000 0.00000 0.34242 155 2PY 0.00000 0.00000 0.00000 0.00000 0.42495 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03365 0.22867 0.00000 0.00000 158 3PX 0.00002 0.00000 0.00000 0.09262 0.00000 159 3PY -0.00004 0.00000 0.00000 0.00000 0.06604 160 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00093 -0.00908 0.00000 0.00000 162 4YY 0.00000 -0.00141 0.00066 0.00000 0.00000 163 4ZZ 0.00000 -0.00117 -0.00410 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00010 0.00012 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00014 0.00067 0.00002 171 21 O 1S -0.00003 0.00000 -0.00005 -0.00042 -0.00005 172 2S 0.00077 -0.00002 0.00084 0.00766 0.00143 173 2PX 0.00121 -0.00020 0.01074 0.01588 0.00597 174 2PY 0.00176 -0.00004 0.00219 0.00588 -0.00059 175 2PZ -0.00002 -0.00009 0.00441 0.01807 0.00282 176 3S 0.00062 0.00082 -0.00807 0.01396 -0.00376 177 3PX 0.00086 -0.00191 0.02092 0.01158 0.00723 178 3PY 0.00081 -0.00069 0.00640 0.00953 -0.00353 179 3PZ 0.00080 -0.00088 0.00729 0.02019 0.00355 180 4XX -0.00004 -0.00008 0.00110 -0.00095 0.00092 181 4YY 0.00013 -0.00001 0.00015 0.00052 0.00000 182 4ZZ 0.00000 -0.00002 0.00016 0.00037 0.00044 183 4XY 0.00008 -0.00007 0.00081 0.00082 0.00016 184 4XZ 0.00000 -0.00013 0.00129 0.00069 0.00037 185 4YZ 0.00001 -0.00003 0.00036 0.00119 0.00014 186 22 H 1S 0.00000 -0.00241 0.03865 0.00588 0.04492 187 2S 0.00000 -0.00196 0.02213 0.00208 0.02491 188 23 H 1S 0.00000 0.00000 -0.00015 0.00000 -0.00039 189 2S 0.00000 0.00021 -0.00327 -0.00019 -0.00528 156 157 158 159 160 156 2PZ 0.38142 157 3S 0.00000 0.32946 158 3PX 0.00000 0.00000 0.10158 159 3PY 0.00000 0.00000 0.00000 0.05235 160 3PZ 0.09838 0.00000 0.00000 0.00000 0.10251 161 4XX 0.00000 -0.00730 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00120 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00279 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00018 0.00017 -0.00008 0.00017 168 2S 0.00043 0.00203 0.00046 -0.00046 0.00217 169 20 H 1S 0.00000 0.00005 0.00023 0.00000 0.00002 170 2S 0.00000 -0.00050 0.00265 0.00036 -0.00054 171 21 O 1S -0.00025 0.00140 0.00015 -0.00027 0.00046 172 2S 0.00479 -0.02075 -0.00319 0.00297 -0.00553 173 2PX 0.01760 0.00352 0.00072 0.00077 0.00342 174 2PY 0.00302 0.00283 -0.00019 0.00426 0.00014 175 2PZ 0.00262 0.00488 0.00827 0.00120 -0.00134 176 3S 0.00647 -0.07408 -0.00232 0.00192 -0.01533 177 3PX 0.01852 0.00039 -0.00159 0.00003 0.00086 178 3PY 0.00509 0.00740 -0.00022 0.01113 0.00033 179 3PZ -0.00177 0.01055 0.01080 0.00224 -0.00696 180 4XX 0.00145 0.00210 -0.00121 0.00054 0.00143 181 4YY 0.00034 0.00074 -0.00008 -0.00021 0.00025 182 4ZZ -0.00042 0.00085 0.00115 0.00016 -0.00054 183 4XY 0.00106 0.00020 0.00001 0.00018 0.00008 184 4XZ -0.00007 0.00037 0.00001 0.00003 0.00007 185 4YZ 0.00007 0.00012 0.00022 0.00010 0.00000 186 22 H 1S 0.04989 0.05419 0.00195 0.01352 0.02314 187 2S 0.02999 0.03686 -0.00090 0.00987 0.02398 188 23 H 1S -0.00002 -0.00361 0.00010 -0.00422 -0.00024 189 2S -0.00050 -0.01447 0.00014 -0.00811 -0.00032 161 162 163 164 165 161 4XX 0.00284 162 4YY -0.00031 0.00121 163 4ZZ -0.00014 -0.00008 0.00151 164 4XY 0.00000 0.00000 0.00000 0.00141 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00010 0.00001 0.00003 0.00000 0.00001 171 21 O 1S -0.00005 0.00000 0.00000 -0.00004 -0.00007 172 2S 0.00122 -0.00017 0.00011 0.00084 0.00144 173 2PX -0.00088 -0.00043 0.00147 0.00039 0.00277 174 2PY 0.00085 0.00014 0.00022 0.00020 0.00106 175 2PZ 0.00372 -0.00029 -0.00052 0.00114 0.00020 176 3S 0.00219 -0.00014 0.00021 0.00097 0.00105 177 3PX -0.00184 -0.00137 0.00375 0.00003 0.00095 178 3PY 0.00134 -0.00053 0.00047 0.00067 0.00076 179 3PZ 0.00622 -0.00097 -0.00188 0.00070 0.00000 180 4XX -0.00006 -0.00001 0.00006 0.00002 0.00003 181 4YY 0.00008 -0.00003 0.00002 0.00002 0.00008 182 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 183 4XY -0.00004 0.00001 0.00004 0.00000 0.00013 184 4XZ 0.00002 -0.00002 -0.00001 0.00003 0.00005 185 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 186 22 H 1S -0.00151 0.00020 0.00153 0.00051 0.00025 187 2S -0.00284 0.00017 0.00253 0.00011 0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00025 -0.00030 0.00023 0.00000 0.00001 166 167 168 169 170 166 4YZ 0.00192 167 19 H 1S 0.00000 0.22259 168 2S 0.00000 0.11685 0.18520 169 20 H 1S 0.00000 -0.00058 -0.01097 0.22294 170 2S -0.00001 -0.00997 -0.04053 0.11287 0.16169 171 21 O 1S -0.00003 0.00000 0.00006 0.00000 0.00004 172 2S 0.00052 -0.00004 -0.00079 -0.00005 -0.00092 173 2PX 0.00103 0.00002 0.00100 -0.00022 -0.00552 174 2PY 0.00012 -0.00004 -0.00101 -0.00004 -0.00111 175 2PZ 0.00000 -0.00022 -0.00699 0.00001 0.00048 176 3S 0.00085 -0.00192 -0.00674 -0.00144 -0.00055 177 3PX 0.00066 0.00067 0.00496 -0.00530 -0.02216 178 3PY 0.00039 -0.00077 -0.00372 -0.00047 -0.00293 179 3PZ 0.00001 -0.00539 -0.02733 0.00039 0.00216 180 4XX -0.00002 0.00000 -0.00015 0.00009 0.00063 181 4YY 0.00001 0.00000 -0.00015 0.00000 -0.00031 182 4ZZ -0.00001 0.00008 0.00077 -0.00001 -0.00025 183 4XY -0.00003 0.00000 0.00002 0.00003 -0.00010 184 4XZ 0.00000 0.00002 0.00005 0.00000 0.00000 185 4YZ 0.00000 0.00002 -0.00014 0.00000 0.00001 186 22 H 1S 0.00407 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00070 -0.00001 -0.00035 0.00000 0.00011 188 23 H 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00019 -0.00001 -0.00035 0.00000 0.00011 171 172 173 174 175 171 21 O 1S 2.07618 172 2S -0.04171 0.50284 173 2PX 0.00000 0.00000 0.64515 174 2PY 0.00000 0.00000 0.00000 0.65530 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.72027 176 3S -0.04198 0.45994 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.20441 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21114 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.23679 180 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00462 0.00000 0.00000 0.00000 182 4ZZ -0.00045 -0.00364 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 -0.00007 -0.00003 -0.00001 -0.00016 187 2S 0.00016 -0.00236 -0.00051 -0.00015 -0.00351 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00007 0.00012 0.00000 176 177 178 179 180 176 3S 0.78073 177 3PX 0.00000 0.26927 178 3PY 0.00000 0.00000 0.27222 179 3PZ 0.00000 0.00000 0.00000 0.31743 180 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 181 4YY -0.01287 0.00000 0.00000 0.00000 -0.00008 182 4ZZ -0.00581 0.00000 0.00000 0.00000 0.00002 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 -0.00325 -0.00006 -0.00013 -0.00319 0.00003 187 2S -0.01362 0.00098 -0.00035 -0.01275 0.00009 188 23 H 1S 0.00001 0.00001 0.00003 0.00001 0.00000 189 2S 0.00028 0.00067 0.00120 -0.00002 0.00000 181 182 183 184 185 181 4YY 0.00284 182 4ZZ -0.00006 0.00080 183 4XY 0.00000 0.00000 0.00152 184 4XZ 0.00000 0.00000 0.00000 0.00046 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 186 22 H 1S 0.00000 0.00008 0.00001 0.00007 0.00001 187 2S 0.00014 0.00047 0.00003 0.00008 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21684 187 2S 0.10233 0.12979 188 23 H 1S 0.00000 -0.00016 0.21684 189 2S -0.00016 -0.00072 0.10232 0.12976 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70230 3 2PX 0.66078 4 2PY 0.74642 5 2PZ 0.67729 6 3S 0.50064 7 3PX 0.30131 8 3PY 0.20194 9 3PZ 0.31649 10 4XX -0.00998 11 4YY 0.00140 12 4ZZ -0.00732 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99197 17 2S 0.70231 18 2PX 0.66077 19 2PY 0.74644 20 2PZ 0.67727 21 3S 0.50064 22 3PX 0.30135 23 3PY 0.20192 24 3PZ 0.31648 25 4XX -0.00998 26 4YY 0.00140 27 4ZZ -0.00732 28 4XY 0.00900 29 4XZ 0.00562 30 4YZ 0.00981 31 3 C 1S 1.99281 32 2S 0.70142 33 2PX 0.62541 34 2PY 0.72167 35 2PZ 0.68157 36 3S 0.60318 37 3PX 0.30466 38 3PY 0.25716 39 3PZ 0.25875 40 4XX -0.01401 41 4YY 0.01101 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99221 47 2S 0.68102 48 2PX 0.71910 49 2PY 0.68985 50 2PZ 0.69611 51 3S 0.58733 52 3PX 0.33866 53 3PY 0.26390 54 3PZ 0.28328 55 4XX 0.00486 56 4YY -0.00227 57 4ZZ -0.00063 58 4XY 0.00702 59 4XZ 0.00957 60 4YZ 0.00772 61 5 C 1S 1.99221 62 2S 0.68102 63 2PX 0.71910 64 2PY 0.68985 65 2PZ 0.69611 66 3S 0.58731 67 3PX 0.33865 68 3PY 0.26388 69 3PZ 0.28328 70 4XX 0.00486 71 4YY -0.00227 72 4ZZ -0.00064 73 4XY 0.00702 74 4XZ 0.00957 75 4YZ 0.00772 76 6 C 1S 1.99281 77 2S 0.70141 78 2PX 0.62544 79 2PY 0.72165 80 2PZ 0.68156 81 3S 0.60322 82 3PX 0.30460 83 3PY 0.25721 84 3PZ 0.25872 85 4XX -0.01400 86 4YY 0.01101 87 4ZZ -0.00501 88 4XY 0.00445 89 4XZ 0.00748 90 4YZ 0.00652 91 7 H 1S 0.53364 92 2S 0.33921 93 8 H 1S 0.53332 94 2S 0.35120 95 9 H 1S 0.53332 96 2S 0.35120 97 10 H 1S 0.53364 98 2S 0.33920 99 11 H 1S 0.52593 100 2S 0.33048 101 12 H 1S 0.52756 102 2S 0.32789 103 13 H 1S 0.52593 104 2S 0.33048 105 14 H 1S 0.52755 106 2S 0.32789 107 15 C 1S 1.99238 108 2S 0.70396 109 2PX 0.58745 110 2PY 0.75197 111 2PZ 0.65507 112 3S 0.50406 113 3PX 0.23751 114 3PY 0.17142 115 3PZ 0.27958 116 4XX -0.00693 117 4YY 0.00815 118 4ZZ -0.00343 119 4XY 0.01082 120 4XZ 0.01094 121 4YZ 0.01430 122 16 O 1S 1.99238 123 2S 0.89918 124 2PX 0.93241 125 2PY 0.94936 126 2PZ 1.01545 127 3S 1.02323 128 3PX 0.52032 129 3PY 0.56559 130 3PZ 0.58454 131 4XX 0.00086 132 4YY -0.00162 133 4ZZ -0.00654 134 4XY 0.00754 135 4XZ 0.00382 136 4YZ 0.00628 137 17 C 1S 1.99201 138 2S 0.71310 139 2PX 0.70869 140 2PY 0.51736 141 2PZ 0.73271 142 3S 0.47411 143 3PX 0.23614 144 3PY 0.10667 145 3PZ 0.25031 146 4XX 0.01193 147 4YY 0.00118 148 4ZZ 0.01379 149 4XY 0.01803 150 4XZ 0.00776 151 4YZ 0.01627 152 18 C 1S 1.99238 153 2S 0.70395 154 2PX 0.58743 155 2PY 0.75200 156 2PZ 0.65505 157 3S 0.50410 158 3PX 0.23750 159 3PY 0.17147 160 3PZ 0.27953 161 4XX -0.00693 162 4YY 0.00815 163 4ZZ -0.00343 164 4XY 0.01082 165 4XZ 0.01094 166 4YZ 0.01430 167 19 H 1S 0.53904 168 2S 0.31146 169 20 H 1S 0.53862 170 2S 0.30640 171 21 O 1S 1.99238 172 2S 0.89917 173 2PX 0.93240 174 2PY 0.94930 175 2PZ 1.01551 176 3S 1.02324 177 3PX 0.52033 178 3PY 0.56556 179 3PZ 0.58459 180 4XX 0.00086 181 4YY -0.00162 182 4ZZ -0.00654 183 4XY 0.00754 184 4XZ 0.00382 185 4YZ 0.00628 186 22 H 1S 0.53223 187 2S 0.29826 188 23 H 1S 0.53223 189 2S 0.29825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926805 0.551162 -0.044499 -0.030723 -0.021554 0.511322 2 C 0.551162 4.926590 0.511422 -0.021563 -0.030720 -0.044481 3 C -0.044499 0.511422 5.029725 0.375308 -0.035373 -0.023856 4 C -0.030723 -0.021563 0.375308 5.061499 0.339177 -0.035363 5 C -0.021554 -0.030720 -0.035373 0.339177 5.061510 0.375282 6 C 0.511322 -0.044481 -0.023856 -0.035363 0.375282 5.029770 7 H 0.007152 -0.041432 0.363142 -0.050002 0.005445 0.000206 8 H -0.050678 0.368702 -0.053714 0.005456 -0.000188 0.006255 9 H 0.368707 -0.050669 0.006254 -0.000187 0.005456 -0.053714 10 H -0.041428 0.007152 0.000206 0.005444 -0.049999 0.363141 11 H -0.006115 0.002115 0.002047 -0.032920 0.372520 -0.038347 12 H 0.003919 0.000943 0.001754 -0.030481 0.352030 -0.034004 13 H 0.002112 -0.006109 -0.038349 0.372528 -0.032925 0.002051 14 H 0.000944 0.003917 -0.034011 0.352015 -0.030480 0.001751 15 C -0.033012 -0.034416 0.159085 -0.009638 -0.018645 -0.011953 16 O 0.000993 0.001070 -0.021068 -0.007175 0.001088 -0.000632 17 C -0.000148 -0.000148 0.000315 -0.000421 -0.000418 0.000315 18 C -0.034487 -0.032986 -0.011949 -0.018628 -0.009669 0.159171 19 H -0.000070 -0.000070 0.000908 0.000557 0.000554 0.000909 20 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 21 O 0.001074 0.000992 -0.000631 0.001086 -0.007164 -0.021080 22 H -0.006347 0.002518 0.001796 0.000292 0.001369 -0.031344 23 H 0.002523 -0.006344 -0.031315 0.001366 0.000292 0.001795 7 8 9 10 11 12 1 C 0.007152 -0.050678 0.368707 -0.041428 -0.006115 0.003919 2 C -0.041432 0.368702 -0.050669 0.007152 0.002115 0.000943 3 C 0.363142 -0.053714 0.006254 0.000206 0.002047 0.001754 4 C -0.050002 0.005456 -0.000187 0.005444 -0.032920 -0.030481 5 C 0.005445 -0.000188 0.005456 -0.049999 0.372520 0.352030 6 C 0.000206 0.006255 -0.053714 0.363141 -0.038347 -0.034004 7 H 0.610284 -0.007466 -0.000136 -0.000004 -0.000125 -0.000175 8 H -0.007466 0.622246 -0.007451 -0.000136 0.000006 0.000016 9 H -0.000136 -0.007451 0.622237 -0.007465 -0.000043 -0.000192 10 H -0.000004 -0.000136 -0.007465 0.610286 -0.000810 -0.000703 11 H -0.000125 0.000006 -0.000043 -0.000810 0.604324 -0.040770 12 H -0.000175 0.000016 -0.000192 -0.000703 -0.040770 0.608694 13 H -0.000811 -0.000043 0.000006 -0.000125 -0.013179 0.004662 14 H -0.000701 -0.000192 0.000016 -0.000175 0.004663 -0.014024 15 C -0.014271 0.001182 -0.000002 0.001871 0.000377 0.001400 16 O 0.001399 -0.000032 0.000002 -0.000023 -0.000035 -0.000047 17 C -0.000093 0.000000 0.000000 -0.000094 -0.000022 -0.000779 18 C 0.001868 -0.000001 0.001182 -0.014287 0.002675 -0.012444 19 H 0.000011 0.000000 0.000000 0.000011 0.000046 -0.001631 20 H 0.000001 0.000000 0.000000 0.000001 -0.000002 0.000316 21 O -0.000023 0.000002 -0.000032 0.001400 0.000097 0.016349 22 H -0.000049 0.000003 0.000553 -0.001373 -0.000098 0.000686 23 H -0.001368 0.000553 0.000003 -0.000049 0.000006 -0.000069 13 14 15 16 17 18 1 C 0.002112 0.000944 -0.033012 0.000993 -0.000148 -0.034487 2 C -0.006109 0.003917 -0.034416 0.001070 -0.000148 -0.032986 3 C -0.038349 -0.034011 0.159085 -0.021068 0.000315 -0.011949 4 C 0.372528 0.352015 -0.009638 -0.007175 -0.000421 -0.018628 5 C -0.032925 -0.030480 -0.018645 0.001088 -0.000418 -0.009669 6 C 0.002051 0.001751 -0.011953 -0.000632 0.000315 0.159171 7 H -0.000811 -0.000701 -0.014271 0.001399 -0.000093 0.001868 8 H -0.000043 -0.000192 0.001182 -0.000032 0.000000 -0.000001 9 H 0.000006 0.000016 -0.000002 0.000002 0.000000 0.001182 10 H -0.000125 -0.000175 0.001871 -0.000023 -0.000094 -0.014287 11 H -0.013179 0.004663 0.000377 -0.000035 -0.000022 0.002675 12 H 0.004662 -0.014024 0.001400 -0.000047 -0.000779 -0.012444 13 H 0.604332 -0.040779 0.002674 0.000097 -0.000022 0.000377 14 H -0.040779 0.608725 -0.012465 0.016366 -0.000780 0.001400 15 C 0.002674 -0.012465 4.956468 0.209180 -0.052119 0.452973 16 O 0.000097 0.016366 0.209180 8.238455 0.246426 -0.032247 17 C -0.000022 -0.000780 -0.052119 0.246426 4.680547 -0.052130 18 C 0.000377 0.001400 0.452973 -0.032247 -0.052130 4.956514 19 H 0.000046 -0.001635 0.005198 -0.047734 0.357229 0.005197 20 H -0.000002 0.000316 0.003053 -0.037522 0.364829 0.003054 21 O -0.000035 -0.000046 -0.032241 -0.040235 0.246444 0.209147 22 H 0.000006 -0.000069 -0.039909 0.002415 0.005571 0.382449 23 H -0.000098 0.000687 0.382444 -0.037950 0.005572 -0.039909 19 20 21 22 23 1 C -0.000070 0.000013 0.001074 -0.006347 0.002523 2 C -0.000070 0.000013 0.000992 0.002518 -0.006344 3 C 0.000908 -0.000132 -0.000631 0.001796 -0.031315 4 C 0.000557 0.000098 0.001086 0.000292 0.001366 5 C 0.000554 0.000098 -0.007164 0.001369 0.000292 6 C 0.000909 -0.000132 -0.021080 -0.031344 0.001795 7 H 0.000011 0.000001 -0.000023 -0.000049 -0.001368 8 H 0.000000 0.000000 0.000002 0.000003 0.000553 9 H 0.000000 0.000000 -0.000032 0.000553 0.000003 10 H 0.000011 0.000001 0.001400 -0.001373 -0.000049 11 H 0.000046 -0.000002 0.000097 -0.000098 0.000006 12 H -0.001631 0.000316 0.016349 0.000686 -0.000069 13 H 0.000046 -0.000002 -0.000035 0.000006 -0.000098 14 H -0.001635 0.000316 -0.000046 -0.000069 0.000687 15 C 0.005198 0.003053 -0.032241 -0.039909 0.382444 16 O -0.047734 -0.037522 -0.040235 0.002415 -0.037950 17 C 0.357229 0.364829 0.246444 0.005571 0.005572 18 C 0.005197 0.003054 0.209147 0.382449 -0.039909 19 H 0.641494 -0.062045 -0.047736 -0.000368 -0.000368 20 H -0.062045 0.610366 -0.037525 0.000111 0.000111 21 O -0.047736 -0.037525 8.238526 -0.037958 0.002415 22 H -0.000368 0.000111 -0.037958 0.551284 -0.001043 23 H -0.000368 0.000111 0.002415 -0.001043 0.551226 Mulliken charges: 1 1 C -0.107664 2 C -0.107659 3 C -0.157066 4 C -0.277723 5 C -0.277686 6 C -0.157060 7 H 0.127149 8 H 0.115479 9 H 0.115477 10 H 0.127158 11 H 0.143589 12 H 0.144551 13 H 0.143586 14 H 0.144558 15 C 0.082767 16 O -0.492792 17 C 0.199926 18 C 0.082733 19 H 0.149497 20 H 0.154982 21 O -0.492826 22 H 0.169503 23 H 0.169521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007813 2 C 0.007820 3 C -0.029917 4 C 0.010421 5 C 0.010454 6 C -0.029902 15 C 0.252287 16 O -0.492792 17 C 0.504405 18 C 0.252236 21 O -0.492826 Electronic spatial extent (au): = 1390.8497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= -0.0001 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8581 YY= -66.1586 ZZ= -61.7283 XY= -0.0003 XZ= 2.6012 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2764 YY= -1.5769 ZZ= 2.8534 XY= -0.0003 XZ= 2.6012 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8794 YYY= 0.0025 ZZZ= -2.9504 XYY= -5.2690 XXY= -0.0034 XXZ= 1.4962 XZZ= 3.9427 YZZ= -0.0010 YYZ= -5.0906 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5983 YYYY= -454.7199 ZZZZ= -407.1503 XXXY= -0.0064 XXXZ= 19.5300 YYYX= 0.0020 YYYZ= -0.0009 ZZZX= -0.3714 ZZZY= 0.0043 XXYY= -253.5508 XXZZ= -216.4327 YYZZ= -137.9513 XXYZ= -0.0039 YYXZ= 3.5036 ZZXY= 0.0027 N-N= 6.604911756961D+02 E-N=-2.486036272893D+03 KE= 4.958094452198D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170443 29.026883 2 O -19.170423 29.026916 3 O -10.293255 15.889667 4 O -10.241241 15.882510 5 O -10.240713 15.893946 6 O -10.188201 15.891294 7 O -10.188174 15.885192 8 O -10.180507 15.882655 9 O -10.180310 15.889292 10 O -10.166793 15.876190 11 O -10.166281 15.886105 12 O -1.088071 2.283557 13 O -0.999383 2.767634 14 O -0.835082 1.394708 15 O -0.760558 1.677534 16 O -0.734136 1.497483 17 O -0.732312 1.513677 18 O -0.641315 1.900752 19 O -0.612376 1.610853 20 O -0.599429 1.542396 21 O -0.587122 1.401539 22 O -0.527543 1.247148 23 O -0.511451 1.103900 24 O -0.493561 1.049543 25 O -0.470951 1.359546 26 O -0.443155 1.027863 27 O -0.442929 1.608431 28 O -0.434992 1.690122 29 O -0.406475 1.392590 30 O -0.399566 1.219054 31 O -0.388387 1.811977 32 O -0.385878 1.223197 33 O -0.372177 1.422834 34 O -0.355789 1.385010 35 O -0.347157 2.473945 36 O -0.324461 1.482227 37 O -0.317521 1.405699 38 O -0.313654 1.774066 39 O -0.279438 1.502696 40 O -0.202592 1.352077 41 O -0.183880 1.752011 42 V 0.000730 1.510759 43 V 0.017749 1.637697 44 V 0.080534 0.954767 45 V 0.107048 1.041244 46 V 0.113916 1.991227 47 V 0.120986 0.961836 48 V 0.125973 1.514189 49 V 0.132781 1.334269 50 V 0.144511 1.274016 51 V 0.146386 1.254243 52 V 0.164471 1.925074 53 V 0.168395 1.646661 54 V 0.175844 1.299158 55 V 0.191581 1.262900 56 V 0.192287 1.997570 57 V 0.203077 1.233109 58 V 0.228768 1.228869 59 V 0.235372 1.167256 60 V 0.242939 1.427160 61 V 0.252970 1.464716 62 V 0.309581 1.689257 63 V 0.313850 1.508023 64 V 0.327889 1.919290 65 V 0.358489 2.545226 66 V 0.437475 1.981462 67 V 0.471550 1.808777 68 V 0.475914 1.813620 69 V 0.493245 1.677257 70 V 0.513320 2.067517 71 V 0.522679 1.954668 72 V 0.542352 2.475997 73 V 0.544417 1.920849 74 V 0.552829 1.951746 75 V 0.561825 2.277043 76 V 0.574674 2.142332 77 V 0.605496 2.269695 78 V 0.618993 1.980539 79 V 0.636776 1.989861 80 V 0.646224 2.490642 81 V 0.677816 2.473511 82 V 0.688274 2.500642 83 V 0.708620 2.479215 84 V 0.722637 2.480980 85 V 0.745059 2.569224 86 V 0.771354 2.526691 87 V 0.778571 2.228487 88 V 0.801057 2.668542 89 V 0.807654 2.458886 90 V 0.816149 2.575267 91 V 0.834044 2.514395 92 V 0.850861 2.703702 93 V 0.851669 2.261135 94 V 0.856991 2.778657 95 V 0.881762 2.806109 96 V 0.882715 2.627005 97 V 0.888650 2.727637 98 V 0.893907 2.460816 99 V 0.896014 2.577728 100 V 0.914001 2.683324 101 V 0.924714 2.584015 102 V 0.941922 2.582427 103 V 0.952606 2.695583 104 V 1.007922 2.239719 105 V 1.014825 2.432067 106 V 1.026738 2.835748 107 V 1.038010 2.336676 108 V 1.097698 3.175960 109 V 1.098685 2.941676 110 V 1.129618 2.461314 111 V 1.187418 2.701693 112 V 1.188657 3.037041 113 V 1.223280 2.411663 114 V 1.236775 2.496400 115 V 1.281794 2.619740 116 V 1.292341 2.575682 117 V 1.378411 2.658458 118 V 1.379648 2.833236 119 V 1.428285 2.612382 120 V 1.444474 2.590131 121 V 1.450998 2.633002 122 V 1.482595 2.611942 123 V 1.502795 2.854291 124 V 1.518729 2.815037 125 V 1.531066 2.760493 126 V 1.622110 2.793470 127 V 1.647099 2.765026 128 V 1.665570 2.877729 129 V 1.713881 2.911163 130 V 1.736638 2.905682 131 V 1.771986 2.929511 132 V 1.775580 3.074894 133 V 1.795622 3.099246 134 V 1.855935 3.224042 135 V 1.862784 3.107645 136 V 1.899405 3.317378 137 V 1.915601 3.229679 138 V 1.931430 3.860300 139 V 1.969222 3.391367 140 V 1.987789 3.402576 141 V 1.993944 3.617276 142 V 2.005365 3.415473 143 V 2.027547 3.666207 144 V 2.032408 3.533179 145 V 2.057481 3.452224 146 V 2.104200 3.470992 147 V 2.128635 3.540902 148 V 2.158754 3.709484 149 V 2.163799 3.695924 150 V 2.218035 3.479219 151 V 2.240129 3.497991 152 V 2.258263 3.596301 153 V 2.270197 3.522935 154 V 2.304359 3.965379 155 V 2.314266 3.629639 156 V 2.320753 3.612400 157 V 2.385422 3.744552 158 V 2.409836 3.825993 159 V 2.411499 3.714474 160 V 2.445116 3.898510 161 V 2.457687 3.856369 162 V 2.484081 3.901027 163 V 2.525439 3.951429 164 V 2.547627 4.030068 165 V 2.595622 4.300136 166 V 2.629206 4.423021 167 V 2.673310 4.227669 168 V 2.691275 4.250884 169 V 2.698564 4.367719 170 V 2.704137 4.335426 171 V 2.737011 4.261351 172 V 2.756535 4.301620 173 V 2.834009 4.415769 174 V 2.849198 4.641343 175 V 2.859953 4.635447 176 V 2.945396 4.770590 177 V 3.118526 4.888277 178 V 3.142390 4.867326 179 V 4.014548 10.856277 180 V 4.145376 10.684761 181 V 4.149621 10.153394 182 V 4.251756 10.325607 183 V 4.276317 10.302865 184 V 4.373829 10.564947 185 V 4.412378 10.414659 186 V 4.467993 10.422223 187 V 4.512069 10.458671 188 V 4.677920 10.784297 189 V 4.940996 11.865029 Total kinetic energy from orbitals= 4.958094452198D+02 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 -0.018767952 -0.018671413 0.000426986 2 6 -0.018757454 0.018679451 0.000430538 3 6 0.019804730 0.001097727 -0.007024118 4 6 0.000896002 -0.008985065 0.012537949 5 6 0.000885778 0.008980862 0.012541190 6 6 0.019806934 -0.001094057 -0.007029784 7 1 -0.004467829 -0.000259971 0.000202899 8 1 0.000353560 -0.000821812 -0.002241419 9 1 0.000352341 0.000822533 -0.002244152 10 1 -0.004469282 0.000255497 0.000203508 11 1 0.004650347 -0.001709887 -0.004547163 12 1 -0.008480360 -0.000239916 -0.003089553 13 1 0.004646250 0.001711458 -0.004545140 14 1 -0.008486705 0.000239805 -0.003085355 15 6 0.001344991 -0.021233030 0.022364347 16 8 0.007537737 0.017448129 -0.001526464 17 6 -0.021049677 0.000007236 -0.021553027 18 6 0.001343682 0.021226375 0.022366136 19 1 0.007452963 0.000000022 -0.001846459 20 1 0.000674109 -0.000002735 0.008315561 21 8 0.007538576 -0.017451678 -0.001531180 22 1 0.003589819 -0.005364646 -0.009558336 23 1 0.003601438 0.005365114 -0.009566967 ------------------------------------------------------------------- Cartesian Forces: Max 0.022366136 RMS 0.010076313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015319224 RMS 0.003644748 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00939 0.01358 0.01667 0.02124 0.02160 Eigenvalues --- 0.02199 0.02299 0.02692 0.02995 0.03241 Eigenvalues --- 0.03344 0.03420 0.03761 0.03838 0.04187 Eigenvalues --- 0.04351 0.04959 0.04969 0.05290 0.05395 Eigenvalues --- 0.05963 0.06156 0.06627 0.06987 0.07109 Eigenvalues --- 0.07164 0.07401 0.07694 0.07790 0.07972 Eigenvalues --- 0.09794 0.09883 0.10835 0.11334 0.13027 Eigenvalues --- 0.13830 0.14881 0.15640 0.15803 0.18197 Eigenvalues --- 0.21017 0.24797 0.27781 0.27980 0.30135 Eigenvalues --- 0.31199 0.32586 0.32587 0.32805 0.33710 Eigenvalues --- 0.33883 0.34861 0.34862 0.35355 0.35356 Eigenvalues --- 0.36799 0.36802 0.36811 0.39423 0.40977 Eigenvalues --- 0.41537 0.42756 0.46589 RFO step: Lambda=-1.41458710D-02 EMin= 9.39446369D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03117838 RMS(Int)= 0.00107162 Iteration 2 RMS(Cart)= 0.00081636 RMS(Int)= 0.00058601 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00058600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01365 0.00000 -0.03331 -0.03295 2.62462 R2 2.62800 0.01532 0.00000 0.02990 0.03007 2.65806 R3 2.05100 0.00172 0.00000 0.00468 0.00468 2.05568 R4 2.62795 0.01532 0.00000 0.02989 0.03006 2.65801 R5 2.05102 0.00172 0.00000 0.00467 0.00467 2.05569 R6 2.84861 0.00304 0.00000 0.01292 0.01274 2.86136 R7 2.05900 -0.00041 0.00000 -0.00114 -0.00114 2.05786 R8 4.05303 0.00080 0.00000 0.00279 0.00282 4.05585 R9 2.91200 0.00339 0.00000 0.02439 0.02413 2.93613 R10 2.09784 -0.00669 0.00000 -0.01968 -0.01968 2.07815 R11 2.09495 -0.00749 0.00000 -0.02210 -0.02220 2.07275 R12 2.84866 0.00304 0.00000 0.01292 0.01274 2.86140 R13 2.09784 -0.00670 0.00000 -0.01970 -0.01970 2.07815 R14 2.09493 -0.00748 0.00000 -0.02209 -0.02219 2.07274 R15 2.05902 -0.00042 0.00000 -0.00116 -0.00116 2.05786 R16 4.05198 0.00079 0.00000 0.00275 0.00279 4.05477 R17 4.29233 0.00202 0.00000 0.05475 0.05465 4.34698 R18 4.29161 0.00202 0.00000 0.05476 0.05467 4.34628 R19 2.66897 -0.00857 0.00000 -0.01620 -0.01601 2.65296 R20 2.64724 0.00406 0.00000 0.01154 0.01172 2.65896 R21 2.02846 0.00229 0.00000 0.00598 0.00598 2.03444 R22 2.74460 -0.01321 0.00000 -0.04000 -0.04013 2.70447 R23 2.07410 -0.00233 0.00000 -0.00578 -0.00571 2.06839 R24 2.07528 -0.00199 0.00000 -0.00563 -0.00563 2.06965 R25 2.74457 -0.01321 0.00000 -0.04000 -0.04013 2.70444 R26 2.66906 -0.00857 0.00000 -0.01619 -0.01600 2.65306 R27 2.02850 0.00228 0.00000 0.00598 0.00598 2.03448 A1 2.05847 -0.00022 0.00000 -0.00594 -0.00652 2.05195 A2 2.09699 -0.00005 0.00000 0.00060 0.00045 2.09745 A3 2.11455 -0.00009 0.00000 -0.00078 -0.00084 2.11371 A4 2.05852 -0.00022 0.00000 -0.00591 -0.00650 2.05203 A5 2.09697 -0.00005 0.00000 0.00059 0.00045 2.09742 A6 2.11453 -0.00009 0.00000 -0.00080 -0.00086 2.11367 A7 2.09772 -0.00051 0.00000 -0.01380 -0.01476 2.08296 A8 2.10637 -0.00134 0.00000 -0.02140 -0.02280 2.08357 A9 1.66891 0.00668 0.00000 0.06760 0.06764 1.73655 A10 2.00370 0.00024 0.00000 0.00491 0.00417 2.00787 A11 1.69695 -0.00309 0.00000 -0.00873 -0.00840 1.68855 A12 1.71093 0.00004 0.00000 0.01249 0.01292 1.72386 A13 1.96886 -0.00116 0.00000 -0.01281 -0.01312 1.95574 A14 1.88378 0.00038 0.00000 0.00443 0.00461 1.88840 A15 1.91817 -0.00015 0.00000 -0.00894 -0.00890 1.90927 A16 1.91228 0.00039 0.00000 0.00868 0.00860 1.92088 A17 1.93016 0.00093 0.00000 0.00952 0.00968 1.93984 A18 1.84594 -0.00035 0.00000 -0.00005 -0.00013 1.84581 A19 1.96886 -0.00115 0.00000 -0.01279 -0.01311 1.95575 A20 1.91227 0.00039 0.00000 0.00869 0.00861 1.92088 A21 1.93016 0.00093 0.00000 0.00951 0.00967 1.93983 A22 1.88372 0.00038 0.00000 0.00441 0.00460 1.88832 A23 1.91822 -0.00015 0.00000 -0.00893 -0.00889 1.90933 A24 1.84596 -0.00035 0.00000 -0.00004 -0.00012 1.84584 A25 2.09759 -0.00051 0.00000 -0.01380 -0.01476 2.08283 A26 2.10635 -0.00134 0.00000 -0.02142 -0.02282 2.08353 A27 1.66912 0.00668 0.00000 0.06761 0.06765 1.73677 A28 2.00366 0.00024 0.00000 0.00490 0.00416 2.00782 A29 1.69724 -0.00309 0.00000 -0.00875 -0.00842 1.68883 A30 1.71089 0.00004 0.00000 0.01250 0.01293 1.72382 A31 2.14643 -0.00067 0.00000 -0.00223 -0.00250 2.14393 A32 2.14679 -0.00067 0.00000 -0.00224 -0.00251 2.14428 A33 1.79124 0.00538 0.00000 0.04562 0.04565 1.83689 A34 1.88081 -0.00063 0.00000 -0.00599 -0.00634 1.87447 A35 1.53263 0.00303 0.00000 0.05129 0.05177 1.58440 A36 1.90602 -0.00242 0.00000 -0.00688 -0.00733 1.89869 A37 1.94103 0.00391 0.00000 0.01970 0.01630 1.95733 A38 2.30128 -0.00511 0.00000 -0.05930 -0.05982 2.24147 A39 1.87452 0.00011 0.00000 -0.00370 -0.00341 1.87110 A40 1.89786 -0.00030 0.00000 0.00239 0.00270 1.90057 A41 1.88854 0.00114 0.00000 0.01927 0.01859 1.90713 A42 1.86179 0.00452 0.00000 0.01849 0.01790 1.87969 A43 2.02283 -0.00537 0.00000 -0.05603 -0.05610 1.96674 A44 1.89788 -0.00031 0.00000 0.00238 0.00269 1.90058 A45 1.88856 0.00115 0.00000 0.01928 0.01860 1.90716 A46 1.88097 -0.00063 0.00000 -0.00594 -0.00629 1.87468 A47 1.79128 0.00538 0.00000 0.04562 0.04566 1.83693 A48 1.53311 0.00303 0.00000 0.05122 0.05169 1.58480 A49 1.90595 -0.00243 0.00000 -0.00691 -0.00736 1.89859 A50 2.30109 -0.00510 0.00000 -0.05932 -0.05983 2.24126 A51 1.94089 0.00391 0.00000 0.01971 0.01631 1.95720 A52 1.07245 -0.00008 0.00000 -0.00265 -0.00263 1.06981 A53 1.81214 -0.00011 0.00000 0.00122 0.00115 1.81330 A54 1.81207 -0.00010 0.00000 0.00124 0.00117 1.81324 A55 1.87453 0.00012 0.00000 -0.00368 -0.00340 1.87113 D1 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D2 -2.96993 0.00234 0.00000 0.03963 0.03992 -2.93001 D3 2.97003 -0.00234 0.00000 -0.03963 -0.03992 2.93011 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.61615 -0.00369 0.00000 -0.06116 -0.06100 -0.67714 D6 2.95440 0.00061 0.00000 0.01946 0.01838 2.97279 D7 1.16006 -0.00334 0.00000 -0.03297 -0.03319 1.12687 D8 2.69889 -0.00133 0.00000 -0.02124 -0.02080 2.67809 D9 -0.01374 0.00297 0.00000 0.05938 0.05858 0.04484 D10 -1.80809 -0.00098 0.00000 0.00695 0.00701 -1.80108 D11 0.61586 0.00369 0.00000 0.06116 0.06100 0.67686 D12 -2.95417 -0.00061 0.00000 -0.01947 -0.01840 -2.97256 D13 -1.15990 0.00333 0.00000 0.03295 0.03317 -1.12673 D14 -2.69913 0.00134 0.00000 0.02126 0.02083 -2.67831 D15 0.01403 -0.00297 0.00000 -0.05938 -0.05857 -0.04455 D16 1.80830 0.00098 0.00000 -0.00695 -0.00701 1.80129 D17 -0.58650 -0.00322 0.00000 -0.05597 -0.05566 -0.64217 D18 1.52872 -0.00320 0.00000 -0.05013 -0.05004 1.47868 D19 -2.74927 -0.00349 0.00000 -0.05244 -0.05235 -2.80162 D20 2.95961 0.00120 0.00000 0.02603 0.02651 2.98612 D21 -1.20835 0.00123 0.00000 0.03187 0.03213 -1.17622 D22 0.79685 0.00094 0.00000 0.02955 0.02983 0.82667 D23 1.17344 0.00265 0.00000 0.01521 0.01523 1.18866 D24 -2.99452 0.00267 0.00000 0.02105 0.02084 -2.97368 D25 -0.98933 0.00238 0.00000 0.01874 0.01854 -0.97079 D26 3.02753 -0.00299 0.00000 -0.01038 -0.01117 3.01636 D27 1.01689 -0.00249 0.00000 -0.02123 -0.02161 0.99528 D28 -1.31389 0.00195 0.00000 0.02351 0.02335 -1.29054 D29 0.90773 -0.00326 0.00000 -0.00865 -0.00918 0.89856 D30 -1.10291 -0.00276 0.00000 -0.01950 -0.01961 -1.12252 D31 2.84950 0.00168 0.00000 0.02523 0.02535 2.87485 D32 -1.12417 -0.00283 0.00000 -0.01444 -0.01431 -1.13848 D33 -3.13481 -0.00234 0.00000 -0.02529 -0.02475 3.12363 D34 0.81759 0.00211 0.00000 0.01945 0.02022 0.83781 D35 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D36 2.09850 0.00000 0.00000 0.00323 0.00313 2.10163 D37 -2.15657 0.00034 0.00000 0.01386 0.01393 -2.14264 D38 -2.09932 0.00001 0.00000 -0.00321 -0.00311 -2.10243 D39 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D40 2.02766 0.00035 0.00000 0.01063 0.01080 2.03847 D41 2.15577 -0.00034 0.00000 -0.01384 -0.01390 2.14187 D42 -2.02854 -0.00035 0.00000 -0.01062 -0.01079 -2.03933 D43 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D44 1.72203 -0.00041 0.00000 -0.00314 -0.00337 1.71866 D45 -0.46309 0.00052 0.00000 0.01293 0.01297 -0.45012 D46 -2.53201 -0.00023 0.00000 -0.00239 -0.00241 -2.53442 D47 0.58712 0.00322 0.00000 0.05595 0.05564 0.64276 D48 -2.95949 -0.00120 0.00000 -0.02604 -0.02652 -2.98601 D49 -1.17322 -0.00265 0.00000 -0.01522 -0.01524 -1.18846 D50 -1.52806 0.00320 0.00000 0.05010 0.05002 -1.47804 D51 1.20852 -0.00123 0.00000 -0.03188 -0.03214 1.17638 D52 2.99479 -0.00267 0.00000 -0.02107 -0.02086 2.97393 D53 2.74992 0.00349 0.00000 0.05242 0.05233 2.80225 D54 -0.79669 -0.00094 0.00000 -0.02956 -0.02984 -0.82652 D55 0.98958 -0.00238 0.00000 -0.01875 -0.01855 0.97102 D56 0.46360 -0.00052 0.00000 -0.01294 -0.01298 0.45062 D57 -1.72156 0.00041 0.00000 0.00312 0.00335 -1.71822 D58 2.53251 0.00023 0.00000 0.00238 0.00240 2.53492 D59 -1.01687 0.00249 0.00000 0.02122 0.02160 -0.99526 D60 -3.02751 0.00299 0.00000 0.01038 0.01117 -3.01634 D61 1.31394 -0.00196 0.00000 -0.02354 -0.02338 1.29056 D62 1.10290 0.00276 0.00000 0.01951 0.01962 1.12252 D63 -0.90774 0.00326 0.00000 0.00867 0.00919 -0.89855 D64 -2.84948 -0.00168 0.00000 -0.02524 -0.02536 -2.87484 D65 3.13483 0.00233 0.00000 0.02528 0.02474 -3.12362 D66 1.12418 0.00284 0.00000 0.01444 0.01431 1.13849 D67 -0.81755 -0.00211 0.00000 -0.01947 -0.02024 -0.83779 D68 -0.50841 0.00079 0.00000 0.01685 0.01686 -0.49155 D69 1.20911 0.00071 0.00000 0.01721 0.01717 1.22628 D70 0.50821 -0.00079 0.00000 -0.01685 -0.01686 0.49135 D71 -1.20944 -0.00071 0.00000 -0.01718 -0.01714 -1.22657 D72 -1.95619 -0.00008 0.00000 0.01171 0.01202 -1.94417 D73 0.03610 0.00082 0.00000 0.02416 0.02408 0.06018 D74 2.71115 -0.00651 0.00000 -0.06764 -0.06942 2.64173 D75 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D76 1.93349 0.00478 0.00000 0.04672 0.04636 1.97986 D77 -1.80691 -0.00098 0.00000 -0.03594 -0.03463 -1.84154 D78 -1.93345 -0.00478 0.00000 -0.04672 -0.04637 -1.97982 D79 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D80 2.54285 -0.00576 0.00000 -0.08266 -0.08099 2.46186 D81 1.80611 0.00098 0.00000 0.03605 0.03473 1.84084 D82 -2.54356 0.00577 0.00000 0.08277 0.08110 -2.46246 D83 -0.00078 0.00000 0.00000 0.00011 0.00011 -0.00067 D84 1.98685 0.00038 0.00000 -0.02522 -0.02520 1.96165 D85 -2.08562 -0.00575 0.00000 -0.08061 -0.08096 -2.16658 D86 -0.05718 -0.00152 0.00000 -0.03911 -0.03956 -0.09674 D87 -1.56453 -0.00246 0.00000 -0.01108 -0.01097 -1.57550 D88 -0.45642 -0.00258 0.00000 -0.01347 -0.01336 -0.46978 D89 2.58752 0.00006 0.00000 0.00118 0.00118 2.58870 D90 -2.58756 -0.00006 0.00000 -0.00121 -0.00121 -2.58877 D91 0.45634 0.00257 0.00000 0.01344 0.01333 0.46967 D92 1.56445 0.00246 0.00000 0.01105 0.01094 1.57538 D93 0.05722 0.00152 0.00000 0.03911 0.03957 0.09679 D94 -1.98679 -0.00038 0.00000 0.02521 0.02519 -1.96160 D95 2.08565 0.00575 0.00000 0.08060 0.08095 2.16661 D96 1.95626 0.00009 0.00000 -0.01168 -0.01199 1.94427 D97 -0.03621 -0.00082 0.00000 -0.02417 -0.02408 -0.06029 D98 -2.71057 0.00651 0.00000 0.06759 0.06938 -2.64120 Item Value Threshold Converged? Maximum Force 0.015319 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.126731 0.001800 NO RMS Displacement 0.031267 0.001200 NO Predicted change in Energy=-8.134611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079732 0.694676 -0.677840 2 6 0 -2.079907 -0.694215 -0.677986 3 6 0 -1.095003 -1.345473 0.086369 4 6 0 -0.705910 -0.777091 1.434792 5 6 0 -0.705916 0.776643 1.435021 6 6 0 -1.094545 1.345446 0.086616 7 1 0 -0.965188 -2.421920 -0.014956 8 1 0 -2.685326 -1.240825 -1.397740 9 1 0 -2.685014 1.241612 -1.397458 10 1 0 -0.964578 2.421912 -0.014322 11 1 0 -1.416841 1.153704 2.184533 12 1 0 0.274106 1.172252 1.728497 13 1 0 -1.416500 -1.154383 2.184510 14 1 0 0.274237 -1.172791 1.727738 15 6 0 0.657583 -0.703355 -0.973147 16 8 0 1.740864 -1.155633 -0.203184 17 6 0 2.378045 -0.000174 0.350969 18 6 0 0.657537 0.703706 -0.972800 19 1 0 2.231282 -0.000430 1.435632 20 1 0 3.436038 -0.000150 0.067879 21 8 0 1.740920 1.155557 -0.202637 22 1 0 0.430018 1.372840 -1.784935 23 1 0 0.429605 -1.372269 -1.785309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388891 0.000000 3 C 2.390798 1.406560 0.000000 4 C 2.918338 2.521620 1.514165 0.000000 5 C 2.521561 2.918231 2.544333 1.553734 0.000000 6 C 1.406587 2.390768 2.690919 2.544362 1.514188 7 H 3.375618 2.160364 1.088970 2.207817 3.521429 8 H 2.152014 1.087824 2.177765 3.486599 4.001597 9 H 1.087821 2.152027 3.379776 4.001706 3.486540 10 H 2.160363 3.375597 3.770987 3.521429 2.207807 11 H 2.973771 3.471092 3.278988 2.189864 1.099708 12 H 3.399866 3.849186 3.303026 2.201506 1.096849 13 H 3.471591 2.974180 2.131213 1.099711 2.189868 14 H 3.849079 3.399785 2.144465 1.096852 2.201516 15 C 3.087813 2.753371 2.146264 2.768162 3.138280 16 O 4.271522 3.877710 2.856926 2.968663 3.521951 17 C 4.627423 4.627502 3.733887 3.359919 3.359975 18 C 2.753129 3.087830 2.896959 3.138192 2.768019 19 H 4.851265 4.851296 3.833253 3.038141 3.038252 20 H 5.609153 5.609250 4.726582 4.430330 4.430380 21 O 3.877578 4.271572 3.792247 3.521829 2.968587 22 H 2.825669 3.434788 3.635477 4.034745 3.466109 23 H 3.434461 2.825522 2.414193 3.465932 4.034571 6 7 8 9 10 6 C 0.000000 7 H 3.770954 0.000000 8 H 3.379748 2.503189 0.000000 9 H 2.177808 4.276749 2.482437 0.000000 10 H 1.088972 4.843832 4.276735 2.503212 0.000000 11 H 2.131172 4.222183 4.491715 3.800875 2.578344 12 H 2.144522 4.182529 4.935031 4.304973 2.476572 13 H 3.279322 2.578368 3.801303 4.492261 4.222438 14 H 3.302781 2.476587 4.304911 4.934912 4.182263 15 C 2.896659 2.550487 3.412359 3.890487 3.649390 16 O 3.791955 2.993599 4.585344 5.173149 4.489311 17 C 3.733558 4.144390 5.498630 5.498509 4.144040 18 C 2.145689 3.649691 3.890566 3.412084 2.549935 19 H 3.833060 4.264416 5.808581 5.808531 4.264226 20 H 4.726220 5.024204 6.415483 6.415330 5.023799 21 O 2.856499 4.489609 5.173256 4.585182 2.993131 22 H 2.414072 4.413573 4.084915 3.141780 2.486064 23 H 3.634985 2.486236 3.141701 4.084563 4.413157 11 12 13 14 15 11 H 0.000000 12 H 1.751460 0.000000 13 H 2.308087 2.911927 0.000000 14 H 2.912213 2.345042 1.751448 0.000000 15 C 4.209851 3.311168 3.804739 2.768051 0.000000 16 O 4.583157 3.361818 3.958539 2.424819 1.403887 17 C 4.369732 2.774658 4.369513 2.774262 2.282047 18 C 3.804510 2.768314 4.209837 3.310750 1.407061 19 H 3.898933 2.300324 3.898555 2.299952 2.961900 20 H 5.418675 3.758988 5.418441 3.758617 3.049270 21 O 3.958540 2.425098 4.582967 3.361355 2.285358 22 H 4.383558 3.522605 5.054994 4.340895 2.240841 23 H 5.054657 4.341152 4.383496 3.522135 1.076581 16 17 18 19 20 16 O 0.000000 17 C 1.431143 0.000000 18 C 2.285400 2.282096 0.000000 19 H 2.064152 1.094547 2.961930 0.000000 20 H 2.069356 1.095212 3.049344 1.822686 0.000000 21 O 2.311190 1.431126 1.403938 2.064142 2.069362 22 H 3.257826 3.200322 1.076599 3.937318 3.788691 23 H 2.066265 3.200430 2.240937 3.937315 3.788886 21 22 23 21 O 0.000000 22 H 2.066239 0.000000 23 H 3.257960 2.745109 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081776 0.694630 -0.689020 2 6 0 -2.081929 -0.694261 -0.689139 3 6 0 -1.100048 -1.345488 0.079123 4 6 0 -0.716304 -0.777072 1.429063 5 6 0 -0.716336 0.776662 1.429261 6 6 0 -1.099633 1.345431 0.079317 7 1 0 -0.969816 -2.421935 -0.021666 8 1 0 -2.684486 -1.240895 -1.411272 9 1 0 -2.684214 1.241542 -1.411039 10 1 0 -0.969284 2.421897 -0.021129 11 1 0 -1.430227 1.153727 2.175945 12 1 0 0.262511 1.172292 1.726605 13 1 0 -1.429850 -1.154360 2.175970 14 1 0 0.262682 -1.172750 1.725895 15 6 0 0.656708 -0.703364 -0.973462 16 8 0 1.736940 -1.155609 -0.199207 17 6 0 2.371905 -0.000128 0.357440 18 6 0 0.656638 0.703698 -0.973144 19 1 0 2.220849 -0.000365 1.441514 20 1 0 3.431010 -0.000093 0.078540 21 8 0 1.736958 1.155581 -0.198707 22 1 0 0.432325 1.372811 -1.786185 23 1 0 0.431957 -1.372298 -1.786506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9262835 1.0713712 0.9989274 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 658.5439211820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 0.001295 -0.000008 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492044747 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 -0.007116542 -0.006340643 -0.000474513 2 6 -0.007115911 0.006341226 -0.000473212 3 6 0.019064542 0.002775786 -0.008919648 4 6 -0.001502741 -0.001402488 0.003825144 5 6 -0.001504979 0.001401707 0.003826344 6 6 0.019068959 -0.002773037 -0.008922998 7 1 -0.002904905 -0.000628074 0.000937306 8 1 0.000314981 -0.000766225 0.000090033 9 1 0.000315970 0.000765292 0.000089606 10 1 -0.002905119 0.000629114 0.000938372 11 1 0.000151486 -0.001014338 -0.000311901 12 1 -0.001426810 0.000639568 -0.000629232 13 1 0.000150070 0.001014558 -0.000312136 14 1 -0.001429104 -0.000639939 -0.000626435 15 6 -0.010982575 -0.022712982 0.016303650 16 8 0.002445442 0.008677269 -0.004074378 17 6 -0.008390244 0.000004017 -0.005690752 18 6 -0.010975859 0.022702674 0.016305953 19 1 0.004383903 -0.000001543 0.001834480 20 1 0.001962565 -0.000000379 0.002923363 21 8 0.002447607 -0.008673981 -0.004075536 22 1 0.002969925 -0.003763150 -0.006278330 23 1 0.002979337 0.003765569 -0.006285181 ------------------------------------------------------------------- Cartesian Forces: Max 0.022712982 RMS 0.007032878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009563832 RMS 0.001958935 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-8.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1725D+00 Trust test= 1.25D+00 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.01353 0.01669 0.02038 0.02137 Eigenvalues --- 0.02194 0.02245 0.02566 0.02708 0.03167 Eigenvalues --- 0.03318 0.03483 0.03503 0.03939 0.04250 Eigenvalues --- 0.04262 0.04641 0.05004 0.05455 0.05541 Eigenvalues --- 0.05827 0.06168 0.06603 0.06737 0.06942 Eigenvalues --- 0.07147 0.07279 0.07586 0.07690 0.08774 Eigenvalues --- 0.09548 0.09708 0.10572 0.12168 0.12756 Eigenvalues --- 0.14034 0.15465 0.15529 0.16080 0.18330 Eigenvalues --- 0.20783 0.24703 0.26793 0.27736 0.30082 Eigenvalues --- 0.31340 0.32575 0.32586 0.33043 0.33712 Eigenvalues --- 0.33992 0.34861 0.34867 0.35356 0.35373 Eigenvalues --- 0.36687 0.36800 0.37910 0.39295 0.40646 Eigenvalues --- 0.41386 0.43084 0.46102 RFO step: Lambda=-1.04505869D-02 EMin= 9.49899718D-03 Quartic linear search produced a step of 0.78312. Iteration 1 RMS(Cart)= 0.03101203 RMS(Int)= 0.00321147 Iteration 2 RMS(Cart)= 0.00219184 RMS(Int)= 0.00220632 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00220631 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00220631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62462 -0.00383 -0.02580 -0.01204 -0.03646 2.58816 R2 2.65806 0.00578 0.02355 0.01722 0.04139 2.69946 R3 2.05568 0.00015 0.00367 0.00031 0.00398 2.05966 R4 2.65801 0.00578 0.02354 0.01721 0.04138 2.69939 R5 2.05569 0.00015 0.00366 0.00032 0.00398 2.05966 R6 2.86136 0.00213 0.00998 0.01001 0.01935 2.88070 R7 2.05786 0.00019 -0.00089 0.00094 0.00005 2.05791 R8 4.05585 -0.00956 0.00221 -0.20295 -0.20067 3.85519 R9 2.93613 0.00059 0.01890 0.00330 0.02159 2.95772 R10 2.07815 -0.00066 -0.01542 -0.00166 -0.01707 2.06108 R11 2.07275 -0.00087 -0.01738 -0.00336 -0.02140 2.05135 R12 2.86140 0.00213 0.00998 0.01001 0.01934 2.88074 R13 2.07815 -0.00066 -0.01542 -0.00166 -0.01708 2.06107 R14 2.07274 -0.00087 -0.01737 -0.00336 -0.02139 2.05135 R15 2.05786 0.00019 -0.00091 0.00095 0.00004 2.05790 R16 4.05477 -0.00956 0.00218 -0.20289 -0.20064 3.85413 R17 4.34698 0.00061 0.04280 0.00712 0.04950 4.39648 R18 4.34628 0.00061 0.04281 0.00714 0.04952 4.39580 R19 2.65296 -0.00380 -0.01254 -0.01016 -0.02151 2.63145 R20 2.65896 0.00908 0.00918 0.03648 0.04655 2.70551 R21 2.03444 0.00177 0.00468 0.00722 0.01190 2.04635 R22 2.70447 -0.00309 -0.03143 -0.01515 -0.04759 2.65687 R23 2.06839 0.00103 -0.00447 0.00539 0.00147 2.06987 R24 2.06965 0.00114 -0.00441 0.00579 0.00138 2.07103 R25 2.70444 -0.00309 -0.03143 -0.01516 -0.04760 2.65684 R26 2.65306 -0.00380 -0.01253 -0.01015 -0.02149 2.63157 R27 2.03448 0.00177 0.00468 0.00721 0.01190 2.04637 A1 2.05195 0.00003 -0.00511 -0.00440 -0.01115 2.04080 A2 2.09745 0.00072 0.00036 0.00892 0.00921 2.10666 A3 2.11371 -0.00084 -0.00066 -0.00612 -0.00658 2.10712 A4 2.05203 0.00003 -0.00509 -0.00441 -0.01114 2.04089 A5 2.09742 0.00072 0.00035 0.00893 0.00922 2.10664 A6 2.11367 -0.00084 -0.00067 -0.00612 -0.00660 2.10707 A7 2.08296 -0.00093 -0.01156 -0.01883 -0.03403 2.04893 A8 2.08357 -0.00048 -0.01786 -0.01318 -0.03524 2.04833 A9 1.73655 0.00152 0.05297 0.01975 0.07328 1.80983 A10 2.00787 0.00025 0.00327 0.00159 0.00193 2.00980 A11 1.68855 0.00014 -0.00658 0.01477 0.00960 1.69815 A12 1.72386 0.00068 0.01012 0.02795 0.03868 1.76254 A13 1.95574 -0.00010 -0.01028 -0.00522 -0.01638 1.93936 A14 1.88840 0.00049 0.00361 0.00826 0.01250 1.90089 A15 1.90927 -0.00065 -0.00697 -0.00428 -0.01143 1.89784 A16 1.92088 -0.00042 0.00674 -0.00652 -0.00026 1.92063 A17 1.93984 0.00049 0.00758 0.00253 0.01089 1.95073 A18 1.84581 0.00021 -0.00010 0.00603 0.00595 1.85176 A19 1.95575 -0.00010 -0.01027 -0.00522 -0.01638 1.93937 A20 1.92088 -0.00042 0.00674 -0.00652 -0.00025 1.92063 A21 1.93983 0.00049 0.00757 0.00253 0.01088 1.95071 A22 1.88832 0.00049 0.00360 0.00826 0.01249 1.90081 A23 1.90933 -0.00065 -0.00697 -0.00428 -0.01143 1.89789 A24 1.84584 0.00021 -0.00010 0.00603 0.00595 1.85179 A25 2.08283 -0.00093 -0.01156 -0.01883 -0.03404 2.04879 A26 2.08353 -0.00048 -0.01787 -0.01318 -0.03525 2.04828 A27 1.73677 0.00152 0.05298 0.01974 0.07326 1.81003 A28 2.00782 0.00025 0.00326 0.00158 0.00191 2.00973 A29 1.68883 0.00014 -0.00659 0.01475 0.00957 1.69840 A30 1.72382 0.00068 0.01012 0.02796 0.03870 1.76252 A31 2.14393 -0.00066 -0.00195 -0.00991 -0.01306 2.13088 A32 2.14428 -0.00066 -0.00196 -0.00992 -0.01308 2.13120 A33 1.83689 0.00319 0.03575 0.04046 0.07602 1.91291 A34 1.87447 -0.00022 -0.00496 0.00879 0.00295 1.87743 A35 1.58440 0.00233 0.04054 0.05083 0.09334 1.67773 A36 1.89869 -0.00229 -0.00574 -0.01337 -0.02089 1.87780 A37 1.95733 0.00206 0.01276 0.01133 0.00948 1.96681 A38 2.24147 -0.00279 -0.04684 -0.05971 -0.10925 2.13222 A39 1.87110 0.00215 -0.00267 0.01480 0.01321 1.88431 A40 1.90057 0.00085 0.00212 0.01508 0.01847 1.91904 A41 1.90713 0.00034 0.01456 0.00552 0.01940 1.92653 A42 1.87969 0.00008 0.01402 -0.00798 0.00326 1.88295 A43 1.96674 -0.00236 -0.04393 -0.03232 -0.07679 1.88995 A44 1.90058 0.00085 0.00211 0.01508 0.01847 1.91904 A45 1.90716 0.00034 0.01457 0.00552 0.01940 1.92656 A46 1.87468 -0.00022 -0.00493 0.00880 0.00299 1.87768 A47 1.83693 0.00319 0.03575 0.04044 0.07600 1.91293 A48 1.58480 0.00233 0.04048 0.05075 0.09318 1.67798 A49 1.89859 -0.00229 -0.00576 -0.01336 -0.02090 1.87769 A50 2.24126 -0.00279 -0.04686 -0.05970 -0.10925 2.13201 A51 1.95720 0.00206 0.01277 0.01132 0.00950 1.96670 A52 1.06981 0.00033 -0.00206 0.00090 -0.00073 1.06908 A53 1.81330 -0.00162 0.00090 -0.01713 -0.01653 1.79677 A54 1.81324 -0.00162 0.00092 -0.01712 -0.01650 1.79674 A55 1.87113 0.00215 -0.00266 0.01479 0.01321 1.88434 D1 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D2 -2.93001 0.00055 0.03126 0.00914 0.04127 -2.88874 D3 2.93011 -0.00055 -0.03126 -0.00916 -0.04130 2.88881 D4 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D5 -0.67714 -0.00157 -0.04777 -0.04565 -0.09232 -0.76946 D6 2.97279 0.00086 0.01440 0.01979 0.03118 3.00396 D7 1.12687 -0.00075 -0.02599 -0.02171 -0.04811 1.07876 D8 2.67809 -0.00121 -0.01629 -0.03834 -0.05304 2.62505 D9 0.04484 0.00122 0.04587 0.02711 0.07046 0.11530 D10 -1.80108 -0.00039 0.00549 -0.01439 -0.00883 -1.80991 D11 0.67686 0.00157 0.04777 0.04569 0.09236 0.76922 D12 -2.97256 -0.00086 -0.01441 -0.01980 -0.03120 -3.00376 D13 -1.12673 0.00075 0.02597 0.02170 0.04809 -1.07864 D14 -2.67831 0.00121 0.01631 0.03837 0.05309 -2.62522 D15 -0.04455 -0.00122 -0.04587 -0.02711 -0.07046 -0.11501 D16 1.80129 0.00039 -0.00549 0.01439 0.00882 1.81011 D17 -0.64217 -0.00142 -0.04359 -0.04269 -0.08488 -0.72704 D18 1.47868 -0.00168 -0.03919 -0.04857 -0.08725 1.39143 D19 -2.80162 -0.00151 -0.04100 -0.03922 -0.07956 -2.88118 D20 2.98612 0.00110 0.02076 0.02390 0.04611 3.03223 D21 -1.17622 0.00084 0.02516 0.01802 0.04374 -1.13248 D22 0.82667 0.00101 0.02336 0.02736 0.05143 0.87810 D23 1.18866 0.00021 0.01192 -0.01546 -0.00309 1.18557 D24 -2.97368 -0.00005 0.01632 -0.02134 -0.00546 -2.97914 D25 -0.97079 0.00012 0.01452 -0.01200 0.00222 -0.96856 D26 3.01636 -0.00186 -0.00875 0.00001 -0.01078 3.00558 D27 0.99528 -0.00068 -0.01692 -0.00812 -0.02642 0.96886 D28 -1.29054 0.00142 0.01829 0.03256 0.05055 -1.23999 D29 0.89856 -0.00129 -0.00719 0.01092 0.00259 0.90115 D30 -1.12252 -0.00011 -0.01536 0.00280 -0.01305 -1.13557 D31 2.87485 0.00198 0.01985 0.04347 0.06392 2.93877 D32 -1.13848 -0.00173 -0.01120 -0.00002 -0.01070 -1.14918 D33 3.12363 -0.00055 -0.01938 -0.00815 -0.02634 3.09729 D34 0.83781 0.00155 0.01583 0.03252 0.05063 0.88844 D35 -0.00035 0.00000 0.00001 0.00002 0.00003 -0.00032 D36 2.10163 0.00026 0.00245 0.00256 0.00483 2.10646 D37 -2.14264 0.00056 0.01091 0.00748 0.01870 -2.12394 D38 -2.10243 -0.00026 -0.00243 -0.00252 -0.00477 -2.10720 D39 -0.00045 0.00000 0.00000 0.00003 0.00003 -0.00042 D40 2.03847 0.00029 0.00846 0.00495 0.01390 2.05236 D41 2.14187 -0.00056 -0.01089 -0.00744 -0.01864 2.12324 D42 -2.03933 -0.00029 -0.00845 -0.00490 -0.01383 -2.05316 D43 -0.00042 0.00000 0.00001 0.00003 0.00003 -0.00039 D44 1.71866 -0.00019 -0.00264 -0.02310 -0.02662 1.69205 D45 -0.45012 0.00006 0.01016 -0.01516 -0.00515 -0.45527 D46 -2.53442 0.00017 -0.00189 -0.01234 -0.01451 -2.54893 D47 0.64276 0.00142 0.04357 0.04264 0.08482 0.72758 D48 -2.98601 -0.00110 -0.02077 -0.02390 -0.04612 -3.03213 D49 -1.18846 -0.00021 -0.01193 0.01546 0.00308 -1.18538 D50 -1.47804 0.00168 0.03917 0.04852 0.08718 -1.39085 D51 1.17638 -0.00084 -0.02517 -0.01803 -0.04376 1.13262 D52 2.97393 0.00005 -0.01634 0.02133 0.00544 2.97937 D53 2.80225 0.00151 0.04098 0.03917 0.07950 2.88174 D54 -0.82652 -0.00101 -0.02336 -0.02737 -0.05145 -0.87797 D55 0.97102 -0.00012 -0.01453 0.01199 -0.00224 0.96878 D56 0.45062 -0.00006 -0.01016 0.01512 0.00510 0.45571 D57 -1.71822 0.00019 0.00262 0.02306 0.02656 -1.69165 D58 2.53492 -0.00017 0.00188 0.01229 0.01447 2.54938 D59 -0.99526 0.00068 0.01692 0.00812 0.02642 -0.96884 D60 -3.01634 0.00186 0.00875 -0.00002 0.01077 -3.00557 D61 1.29056 -0.00142 -0.01831 -0.03256 -0.05057 1.23999 D62 1.12252 0.00011 0.01537 -0.00279 0.01306 1.13558 D63 -0.89855 0.00129 0.00720 -0.01094 -0.00260 -0.90115 D64 -2.87484 -0.00198 -0.01986 -0.04348 -0.06394 -2.93878 D65 -3.12362 0.00055 0.01938 0.00815 0.02634 -3.09728 D66 1.13849 0.00173 0.01121 0.00000 0.01068 1.14917 D67 -0.83779 -0.00155 -0.01585 -0.03253 -0.05066 -0.88845 D68 -0.49155 0.00011 0.01320 -0.01637 -0.00323 -0.49479 D69 1.22628 -0.00086 0.01344 -0.02709 -0.01377 1.21251 D70 0.49135 -0.00011 -0.01320 0.01639 0.00325 0.49461 D71 -1.22657 0.00086 -0.01342 0.02714 0.01384 -1.21273 D72 -1.94417 0.00068 0.00941 0.00365 0.01451 -1.92966 D73 0.06018 0.00098 0.01886 0.02792 0.04664 0.10682 D74 2.64173 -0.00404 -0.05437 -0.07539 -0.13415 2.50758 D75 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D76 1.97986 0.00249 0.03631 0.04499 0.07975 2.05961 D77 -1.84154 -0.00152 -0.02712 -0.04587 -0.06747 -1.90902 D78 -1.97982 -0.00249 -0.03631 -0.04501 -0.07977 -2.05959 D79 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D80 2.46186 -0.00400 -0.06342 -0.09088 -0.14724 2.31462 D81 1.84084 0.00152 0.02720 0.04602 0.06769 1.90853 D82 -2.46246 0.00401 0.06351 0.09100 0.14745 -2.31501 D83 -0.00067 0.00000 0.00008 0.00014 0.00022 -0.00045 D84 1.96165 -0.00014 -0.01973 -0.02317 -0.04244 1.91921 D85 -2.16658 -0.00230 -0.06340 -0.04991 -0.11339 -2.27997 D86 -0.09674 -0.00166 -0.03098 -0.04483 -0.07686 -0.17360 D87 -1.57550 -0.00045 -0.00859 -0.00154 -0.01001 -1.58550 D88 -0.46978 -0.00060 -0.01046 -0.00583 -0.01561 -0.48539 D89 2.58870 0.00008 0.00093 0.00213 0.00278 2.59148 D90 -2.58877 -0.00008 -0.00094 -0.00215 -0.00282 -2.59159 D91 0.46967 0.00060 0.01044 0.00581 0.01558 0.48524 D92 1.57538 0.00045 0.00857 0.00153 0.00997 1.58535 D93 0.09679 0.00166 0.03099 0.04482 0.07685 0.17364 D94 -1.96160 0.00014 0.01973 0.02316 0.04243 -1.91917 D95 2.16661 0.00230 0.06340 0.04991 0.11338 2.27999 D96 1.94427 -0.00068 -0.00939 -0.00362 -0.01446 1.92981 D97 -0.06029 -0.00098 -0.01886 -0.02789 -0.04662 -0.10691 D98 -2.64120 0.00404 0.05433 0.07531 0.13403 -2.50717 Item Value Threshold Converged? Maximum Force 0.009564 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.151735 0.001800 NO RMS Displacement 0.031545 0.001200 NO Predicted change in Energy=-8.595946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108799 0.685037 -0.657940 2 6 0 -2.108961 -0.684559 -0.658087 3 6 0 -1.053378 -1.331803 0.054168 4 6 0 -0.696410 -0.782797 1.430747 5 6 0 -0.696410 0.782362 1.430968 6 6 0 -1.052939 1.331789 0.054420 7 1 0 -0.969011 -2.412591 -0.049240 8 1 0 -2.730094 -1.240891 -1.359963 9 1 0 -2.729790 1.241680 -1.359694 10 1 0 -0.968417 2.412600 -0.048597 11 1 0 -1.418005 1.156076 2.158428 12 1 0 0.266869 1.184875 1.728377 13 1 0 -1.417709 -1.156716 2.158407 14 1 0 0.266974 -1.185412 1.727666 15 6 0 0.632392 -0.715697 -0.915629 16 8 0 1.757102 -1.136650 -0.210719 17 6 0 2.372032 -0.000176 0.343361 18 6 0 0.632329 0.715995 -0.915271 19 1 0 2.246657 -0.000444 1.431488 20 1 0 3.445154 -0.000152 0.120870 21 8 0 1.757129 1.136562 -0.210157 22 1 0 0.464663 1.292545 -1.816458 23 1 0 0.464397 -1.291994 -1.816901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369596 0.000000 3 C 2.385090 1.428456 0.000000 4 C 2.917532 2.523525 1.524402 0.000000 5 C 2.523461 2.917415 2.548077 1.565159 0.000000 6 C 1.428491 2.385059 2.663592 2.548110 1.524424 7 H 3.356327 2.157840 1.088997 2.218310 3.531721 8 H 2.141972 1.089927 2.195315 3.483358 4.002339 9 H 1.089927 2.141980 3.381150 4.002462 3.483304 10 H 2.157833 3.356294 3.746776 3.531715 2.218283 11 H 2.937857 3.434838 3.278781 2.193046 1.090669 12 H 3.404136 3.851566 3.298438 2.210933 1.085529 13 H 3.435327 2.938265 2.142712 1.090677 2.193049 14 H 3.851493 3.404077 2.136669 1.085527 2.210944 15 C 3.089107 2.753600 2.040076 2.697350 3.084869 16 O 4.296945 3.918031 2.829672 2.973103 3.521003 17 C 4.642194 4.642260 3.686501 3.348170 3.348222 18 C 2.753354 3.089072 2.823986 3.084757 2.697182 19 H 4.879097 4.879112 3.815724 3.045278 3.045394 20 H 5.649993 5.650078 4.691964 4.413713 4.413756 21 O 3.917880 4.296949 3.749885 3.520847 2.972979 22 H 2.886856 3.445912 3.562428 4.024858 3.486281 23 H 3.445748 2.886866 2.409590 3.486255 4.024808 6 7 8 9 10 6 C 0.000000 7 H 3.746754 0.000000 8 H 3.381125 2.488430 0.000000 9 H 2.195374 4.262784 2.482571 0.000000 10 H 1.088995 4.825191 4.262767 2.488466 0.000000 11 H 2.142661 4.220281 4.454896 3.755701 2.579136 12 H 2.136728 4.198700 4.940037 4.303414 2.488148 13 H 3.279097 2.579197 3.756111 4.455434 4.220515 14 H 3.298215 2.488176 4.303365 4.939956 4.198452 15 C 2.823745 2.488889 3.432137 3.915710 3.619472 16 O 3.749642 3.014265 4.633201 5.206610 4.477936 17 C 3.686196 4.139619 5.520179 5.520071 4.139290 18 C 2.039517 3.619717 3.915743 3.431865 2.488369 19 H 3.815559 4.283868 5.839431 5.839399 4.283705 20 H 4.691623 5.033255 6.470393 6.470251 5.032863 21 O 2.829240 4.478194 5.206679 4.633026 3.013798 22 H 2.409324 4.348162 4.102823 3.227344 2.536450 23 H 3.562076 2.536735 3.227410 4.102605 4.347858 11 12 13 14 15 11 H 0.000000 12 H 1.739130 0.000000 13 H 2.312793 2.916467 0.000000 14 H 2.916724 2.370287 1.739115 0.000000 15 C 4.142160 3.276668 3.721171 2.709460 0.000000 16 O 4.577199 3.371997 3.961387 2.445443 1.392506 17 C 4.358413 2.784659 4.358224 2.784304 2.263487 18 C 3.720909 2.709665 4.142126 3.276271 1.431693 19 H 3.910975 2.326517 3.910621 2.326159 2.937073 20 H 5.398039 3.753647 5.397836 3.753327 3.081877 21 O 3.961320 2.445634 4.576988 3.371541 2.278945 22 H 4.400316 3.551981 5.034060 4.328992 2.207411 23 H 5.033858 4.329306 4.400420 3.551660 1.082881 16 17 18 19 20 16 O 0.000000 17 C 1.405957 0.000000 18 C 2.278991 2.263542 0.000000 19 H 2.056082 1.095325 2.937110 0.000000 20 H 2.061819 1.095944 3.081954 1.775983 0.000000 21 O 2.273212 1.405938 1.392565 2.056068 2.061826 22 H 3.185872 3.158165 1.082894 3.923834 3.782543 23 H 2.067617 3.158259 2.207523 3.923848 3.782688 21 22 23 21 O 0.000000 22 H 2.067608 0.000000 23 H 3.186011 2.584539 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117086 0.684927 -0.659380 2 6 0 -2.117205 -0.684669 -0.659430 3 6 0 -1.059989 -1.331830 0.050475 4 6 0 -0.699916 -0.782716 1.426201 5 6 0 -0.699965 0.782444 1.426312 6 6 0 -1.059633 1.331762 0.050537 7 1 0 -0.975823 -2.412622 -0.053048 8 1 0 -2.739911 -1.241070 -1.359856 9 1 0 -2.739685 1.241501 -1.359763 10 1 0 -0.975379 2.412568 -0.052748 11 1 0 -1.419919 1.156187 2.155380 12 1 0 0.263974 1.185008 1.721506 13 1 0 -1.419551 -1.156606 2.155522 14 1 0 0.264152 -1.185280 1.720962 15 6 0 0.623557 -0.715740 -0.923188 16 8 0 1.749876 -1.136608 -0.220802 17 6 0 2.366026 -0.000076 0.331802 18 6 0 0.623450 0.715953 -0.922931 19 1 0 2.243120 -0.000270 1.420210 20 1 0 3.438641 -0.000034 0.106876 21 8 0 1.749834 1.136604 -0.220401 22 1 0 0.453723 1.292433 -1.823776 23 1 0 0.453536 -1.292105 -1.824036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9724374 1.0758388 1.0001811 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 661.6732507951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.82D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000025 -0.004023 -0.000007 Ang= 0.46 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 566512 trying DSYEV. SCF Done: E(RB3LYP) = -500.506578736 A.U. after 12 cycles NFock= 12 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 -0.003022848 -0.004716232 -0.007509522 2 6 -0.003028711 0.004714606 -0.007507253 3 6 0.034888826 0.005856247 -0.009334203 4 6 -0.006646557 0.004996121 -0.002056150 5 6 -0.006640469 -0.004994390 -0.002057579 6 6 0.034894255 -0.005859031 -0.009335071 7 1 -0.001392507 -0.000989926 0.002399125 8 1 -0.001095140 -0.000151590 0.002919945 9 1 -0.001093222 0.000151155 0.002921068 10 1 -0.001393444 0.000993860 0.002400368 11 1 -0.003567153 0.000397794 0.003308469 12 1 0.005357869 0.001763749 0.002034678 13 1 -0.003566026 -0.000398212 0.003305869 14 1 0.005359761 -0.001764950 0.002035534 15 6 -0.033789731 -0.029412701 0.010648302 16 8 0.001004319 -0.007292636 -0.004433684 17 6 0.006983061 -0.000000974 0.009920329 18 6 -0.033775583 0.029403595 0.010650453 19 1 -0.001257315 -0.000002315 0.003534551 20 1 0.001467092 0.000001434 -0.003343511 21 8 0.001000925 0.007299487 -0.004431009 22 1 0.004654054 -0.001484804 -0.003033383 23 1 0.004658544 0.001489714 -0.003037325 ------------------------------------------------------------------- Cartesian Forces: Max 0.034894255 RMS 0.010621240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025795639 RMS 0.003740917 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.45D-02 DEPred=-8.60D-03 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 8.4853D-01 2.0251D+00 Trust test= 1.69D+00 RLast= 6.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00972 0.01422 0.01691 0.02149 Eigenvalues --- 0.02238 0.02307 0.02412 0.02719 0.03181 Eigenvalues --- 0.03435 0.03559 0.03714 0.04076 0.04342 Eigenvalues --- 0.04609 0.04650 0.05125 0.05711 0.05711 Eigenvalues --- 0.05811 0.06191 0.06539 0.06594 0.06826 Eigenvalues --- 0.06919 0.07136 0.07367 0.07640 0.08814 Eigenvalues --- 0.08951 0.09539 0.10595 0.12387 0.14290 Eigenvalues --- 0.14376 0.15274 0.15623 0.18544 0.19409 Eigenvalues --- 0.22961 0.24540 0.27379 0.27590 0.30035 Eigenvalues --- 0.31338 0.32586 0.32650 0.33300 0.33521 Eigenvalues --- 0.33980 0.34861 0.34866 0.35356 0.35379 Eigenvalues --- 0.36684 0.36800 0.39093 0.39522 0.41074 Eigenvalues --- 0.41101 0.45803 3.31803 RFO step: Lambda=-2.22411220D-02 EMin= 1.85342395D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04789071 RMS(Int)= 0.01443763 Iteration 2 RMS(Cart)= 0.01851371 RMS(Int)= 0.00335166 Iteration 3 RMS(Cart)= 0.00006822 RMS(Int)= 0.00335114 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00335114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58816 -0.00249 0.00000 -0.06484 -0.06278 2.52538 R2 2.69946 0.00627 0.00000 0.07189 0.07279 2.77224 R3 2.05966 -0.00118 0.00000 0.00613 0.00613 2.06579 R4 2.69939 0.00627 0.00000 0.07187 0.07276 2.77215 R5 2.05966 -0.00118 0.00000 0.00612 0.00612 2.06579 R6 2.88070 0.00165 0.00000 0.03409 0.03308 2.91379 R7 2.05791 0.00065 0.00000 0.00052 0.00052 2.05842 R8 3.85519 -0.02579 0.00000 -0.32870 -0.32862 3.52656 R9 2.95772 -0.00164 0.00000 0.03092 0.03036 2.98808 R10 2.06108 0.00470 0.00000 -0.02628 -0.02628 2.03480 R11 2.05135 0.00512 0.00000 -0.03303 -0.03439 2.01696 R12 2.88074 0.00165 0.00000 0.03409 0.03308 2.91382 R13 2.06107 0.00470 0.00000 -0.02630 -0.02630 2.03477 R14 2.05135 0.00512 0.00000 -0.03302 -0.03438 2.01698 R15 2.05790 0.00065 0.00000 0.00051 0.00051 2.05841 R16 3.85413 -0.02580 0.00000 -0.32872 -0.32864 3.52549 R17 4.39648 -0.00104 0.00000 0.04733 0.04660 4.44308 R18 4.39580 -0.00104 0.00000 0.04736 0.04663 4.44244 R19 2.63145 0.00504 0.00000 -0.03744 -0.03555 2.59591 R20 2.70551 0.02028 0.00000 0.09364 0.09397 2.79948 R21 2.04635 0.00101 0.00000 0.02135 0.02135 2.06770 R22 2.65687 0.00992 0.00000 -0.07867 -0.07961 2.57726 R23 2.06987 0.00394 0.00000 0.00264 0.00398 2.07384 R24 2.07103 0.00212 0.00000 0.00447 0.00447 2.07551 R25 2.65684 0.00992 0.00000 -0.07868 -0.07962 2.57722 R26 2.63157 0.00503 0.00000 -0.03742 -0.03552 2.59605 R27 2.04637 0.00101 0.00000 0.02133 0.02133 2.06771 A1 2.04080 -0.00001 0.00000 -0.01522 -0.01748 2.02332 A2 2.10666 0.00066 0.00000 0.01566 0.01578 2.12244 A3 2.10712 -0.00021 0.00000 -0.01188 -0.01126 2.09586 A4 2.04089 -0.00001 0.00000 -0.01522 -0.01748 2.02341 A5 2.10664 0.00066 0.00000 0.01568 0.01580 2.12244 A6 2.10707 -0.00020 0.00000 -0.01190 -0.01128 2.09580 A7 2.04893 -0.00158 0.00000 -0.04823 -0.05300 1.99594 A8 2.04833 0.00066 0.00000 -0.05302 -0.05829 1.99005 A9 1.80983 -0.00277 0.00000 0.10039 0.10127 1.91110 A10 2.00980 -0.00050 0.00000 0.00319 -0.00096 2.00884 A11 1.69815 0.00454 0.00000 0.00931 0.01125 1.70940 A12 1.76254 0.00065 0.00000 0.05026 0.05090 1.81344 A13 1.93936 0.00067 0.00000 -0.02391 -0.02524 1.91412 A14 1.90089 0.00080 0.00000 0.02036 0.02140 1.92230 A15 1.89784 -0.00165 0.00000 -0.01574 -0.01625 1.88159 A16 1.92063 -0.00063 0.00000 -0.00176 -0.00262 1.91801 A17 1.95073 0.00020 0.00000 0.01659 0.01801 1.96873 A18 1.85176 0.00062 0.00000 0.00610 0.00630 1.85806 A19 1.93937 0.00067 0.00000 -0.02390 -0.02523 1.91414 A20 1.92063 -0.00063 0.00000 -0.00176 -0.00261 1.91802 A21 1.95071 0.00021 0.00000 0.01657 0.01799 1.96869 A22 1.90081 0.00080 0.00000 0.02035 0.02139 1.92220 A23 1.89789 -0.00165 0.00000 -0.01573 -0.01624 1.88165 A24 1.85179 0.00061 0.00000 0.00610 0.00631 1.85810 A25 2.04879 -0.00158 0.00000 -0.04825 -0.05301 1.99578 A26 2.04828 0.00066 0.00000 -0.05303 -0.05830 1.98998 A27 1.81003 -0.00278 0.00000 0.10037 0.10126 1.91129 A28 2.00973 -0.00050 0.00000 0.00317 -0.00098 2.00875 A29 1.69840 0.00454 0.00000 0.00927 0.01121 1.70961 A30 1.76252 0.00065 0.00000 0.05029 0.05093 1.81345 A31 2.13088 -0.00107 0.00000 -0.01916 -0.02118 2.10969 A32 2.13120 -0.00107 0.00000 -0.01918 -0.02121 2.10999 A33 1.91291 0.00100 0.00000 0.10676 0.10597 2.01888 A34 1.87743 -0.00021 0.00000 0.00430 0.00307 1.88049 A35 1.67773 0.00256 0.00000 0.13105 0.13182 1.80955 A36 1.87780 -0.00173 0.00000 -0.03889 -0.04086 1.83695 A37 1.96681 -0.00073 0.00000 0.01181 -0.01249 1.95432 A38 2.13222 -0.00014 0.00000 -0.16298 -0.16586 1.96636 A39 1.88431 0.00207 0.00000 0.02874 0.03032 1.91463 A40 1.91904 0.00043 0.00000 0.02739 0.02848 1.94751 A41 1.92653 -0.00110 0.00000 0.02683 0.02726 1.95379 A42 1.88295 -0.00088 0.00000 0.00199 -0.00149 1.88146 A43 1.88995 0.00220 0.00000 -0.10866 -0.10973 1.78021 A44 1.91904 0.00043 0.00000 0.02738 0.02847 1.94752 A45 1.92656 -0.00110 0.00000 0.02684 0.02726 1.95382 A46 1.87768 -0.00021 0.00000 0.00438 0.00314 1.88082 A47 1.91293 0.00100 0.00000 0.10672 0.10594 2.01887 A48 1.67798 0.00256 0.00000 0.13084 0.13160 1.80959 A49 1.87769 -0.00172 0.00000 -0.03889 -0.04086 1.83683 A50 2.13201 -0.00014 0.00000 -0.16296 -0.16584 1.96617 A51 1.96670 -0.00073 0.00000 0.01183 -0.01242 1.95428 A52 1.06908 0.00106 0.00000 0.00565 0.00642 1.07551 A53 1.79677 -0.00238 0.00000 -0.03990 -0.04018 1.75659 A54 1.79674 -0.00238 0.00000 -0.03987 -0.04015 1.75659 A55 1.88434 0.00207 0.00000 0.02874 0.03032 1.91466 D1 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D2 -2.88874 -0.00188 0.00000 0.05150 0.05288 -2.83587 D3 2.88881 0.00188 0.00000 -0.05153 -0.05291 2.83591 D4 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D5 -0.76946 -0.00088 0.00000 -0.12083 -0.11863 -0.88810 D6 3.00396 0.00154 0.00000 0.03344 0.02902 3.03298 D7 1.07876 0.00223 0.00000 -0.06806 -0.06878 1.00998 D8 2.62505 -0.00289 0.00000 -0.07352 -0.07077 2.55428 D9 0.11530 -0.00048 0.00000 0.08075 0.07688 0.19217 D10 -1.80991 0.00022 0.00000 -0.02075 -0.02092 -1.83083 D11 0.76922 0.00088 0.00000 0.12087 0.11868 0.88789 D12 -3.00376 -0.00154 0.00000 -0.03345 -0.02903 -3.03279 D13 -1.07864 -0.00223 0.00000 0.06803 0.06874 -1.00990 D14 -2.62522 0.00289 0.00000 0.07358 0.07084 -2.55438 D15 -0.11501 0.00048 0.00000 -0.08074 -0.07687 -0.19188 D16 1.81011 -0.00022 0.00000 0.02074 0.02090 1.83101 D17 -0.72704 -0.00104 0.00000 -0.10977 -0.10720 -0.83424 D18 1.39143 -0.00088 0.00000 -0.11373 -0.11270 1.27873 D19 -2.88118 -0.00061 0.00000 -0.10406 -0.10271 -2.98389 D20 3.03223 0.00090 0.00000 0.06072 0.06277 3.09500 D21 -1.13248 0.00106 0.00000 0.05676 0.05726 -1.07522 D22 0.87810 0.00133 0.00000 0.06643 0.06726 0.94535 D23 1.18557 -0.00209 0.00000 -0.00213 -0.00109 1.18448 D24 -2.97914 -0.00192 0.00000 -0.00609 -0.00660 -2.98574 D25 -0.96856 -0.00166 0.00000 0.00359 0.00339 -0.96517 D26 3.00558 0.00002 0.00000 -0.02668 -0.02983 2.97574 D27 0.96886 0.00165 0.00000 -0.03983 -0.04216 0.92670 D28 -1.23999 0.00067 0.00000 0.07769 0.07890 -1.16109 D29 0.90115 0.00088 0.00000 -0.00779 -0.00964 0.89151 D30 -1.13557 0.00252 0.00000 -0.02095 -0.02197 -1.15753 D31 2.93877 0.00154 0.00000 0.09657 0.09909 3.03786 D32 -1.14918 -0.00005 0.00000 -0.02612 -0.02590 -1.17508 D33 3.09729 0.00159 0.00000 -0.03928 -0.03823 3.05906 D34 0.88844 0.00061 0.00000 0.07824 0.08283 0.97127 D35 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D36 2.10646 0.00102 0.00000 0.00878 0.00869 2.11516 D37 -2.12394 0.00150 0.00000 0.02553 0.02622 -2.09773 D38 -2.10720 -0.00102 0.00000 -0.00874 -0.00865 -2.11585 D39 -0.00042 0.00000 0.00000 0.00002 0.00002 -0.00040 D40 2.05236 0.00049 0.00000 0.01677 0.01754 2.06990 D41 2.12324 -0.00150 0.00000 -0.02548 -0.02617 2.09706 D42 -2.05316 -0.00049 0.00000 -0.01673 -0.01750 -2.07067 D43 -0.00039 0.00000 0.00000 0.00002 0.00002 -0.00037 D44 1.69205 -0.00073 0.00000 -0.02797 -0.02957 1.66247 D45 -0.45527 -0.00056 0.00000 0.00222 0.00180 -0.45347 D46 -2.54893 -0.00029 0.00000 -0.00881 -0.00945 -2.55838 D47 0.72758 0.00104 0.00000 0.10972 0.10714 0.83472 D48 -3.03213 -0.00090 0.00000 -0.06072 -0.06277 -3.09490 D49 -1.18538 0.00209 0.00000 0.00213 0.00110 -1.18428 D50 -1.39085 0.00087 0.00000 0.11367 0.11264 -1.27821 D51 1.13262 -0.00106 0.00000 -0.05677 -0.05728 1.07535 D52 2.97937 0.00192 0.00000 0.00608 0.00660 2.98597 D53 2.88174 0.00061 0.00000 0.10399 0.10264 2.98438 D54 -0.87797 -0.00133 0.00000 -0.06645 -0.06728 -0.94525 D55 0.96878 0.00166 0.00000 -0.00360 -0.00340 0.96538 D56 0.45571 0.00056 0.00000 -0.00225 -0.00183 0.45388 D57 -1.69165 0.00073 0.00000 0.02793 0.02954 -1.66211 D58 2.54938 0.00029 0.00000 0.00878 0.00942 2.55881 D59 -0.96884 -0.00165 0.00000 0.03985 0.04218 -0.92666 D60 -3.00557 -0.00002 0.00000 0.02665 0.02980 -2.97578 D61 1.23999 -0.00067 0.00000 -0.07769 -0.07890 1.16109 D62 1.13558 -0.00252 0.00000 0.02096 0.02198 1.15756 D63 -0.90115 -0.00089 0.00000 0.00776 0.00960 -0.89155 D64 -2.93878 -0.00154 0.00000 -0.09658 -0.09910 -3.03787 D65 -3.09728 -0.00159 0.00000 0.03928 0.03823 -3.05905 D66 1.14917 0.00005 0.00000 0.02608 0.02585 1.17502 D67 -0.88845 -0.00060 0.00000 -0.07826 -0.08285 -0.97130 D68 -0.49479 -0.00074 0.00000 0.00514 0.00493 -0.48986 D69 1.21251 -0.00207 0.00000 -0.01904 -0.01923 1.19328 D70 0.49461 0.00074 0.00000 -0.00513 -0.00492 0.48969 D71 -1.21273 0.00207 0.00000 0.01910 0.01929 -1.19344 D72 -1.92966 0.00130 0.00000 0.01441 0.01706 -1.91260 D73 0.10682 0.00062 0.00000 0.05481 0.05379 0.16061 D74 2.50758 -0.00192 0.00000 -0.20424 -0.20493 2.30265 D75 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D76 2.05961 0.00015 0.00000 0.10709 0.10407 2.16367 D77 -1.90902 -0.00310 0.00000 -0.08352 -0.07645 -1.98546 D78 -2.05959 -0.00015 0.00000 -0.10712 -0.10410 -2.16369 D79 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D80 2.31462 -0.00325 0.00000 -0.19063 -0.18053 2.13409 D81 1.90853 0.00310 0.00000 0.08376 0.07668 1.98521 D82 -2.31501 0.00325 0.00000 0.19087 0.18076 -2.13425 D83 -0.00045 0.00000 0.00000 0.00026 0.00025 -0.00020 D84 1.91921 -0.00075 0.00000 -0.04168 -0.03998 1.87923 D85 -2.27997 0.00155 0.00000 -0.14201 -0.14122 -2.42119 D86 -0.17360 -0.00100 0.00000 -0.09199 -0.09140 -0.26500 D87 -1.58550 0.00006 0.00000 -0.01531 -0.01584 -1.60134 D88 -0.48539 0.00049 0.00000 -0.02070 -0.01949 -0.50489 D89 2.59148 -0.00021 0.00000 0.00267 0.00180 2.59329 D90 -2.59159 0.00021 0.00000 -0.00272 -0.00185 -2.59344 D91 0.48524 -0.00049 0.00000 0.02065 0.01944 0.50469 D92 1.58535 -0.00006 0.00000 0.01526 0.01579 1.60115 D93 0.17364 0.00100 0.00000 0.09198 0.09139 0.26503 D94 -1.91917 0.00075 0.00000 0.04167 0.03997 -1.87920 D95 2.27999 -0.00155 0.00000 0.14200 0.14121 2.42120 D96 1.92981 -0.00130 0.00000 -0.01431 -0.01696 1.91285 D97 -0.10691 -0.00061 0.00000 -0.05478 -0.05376 -0.16068 D98 -2.50717 0.00192 0.00000 0.20409 0.20478 -2.30239 Item Value Threshold Converged? Maximum Force 0.025796 0.000450 NO RMS Force 0.003741 0.000300 NO Maximum Displacement 0.245734 0.001800 NO RMS Displacement 0.046632 0.001200 NO Predicted change in Energy=-2.106817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140511 0.668435 -0.634174 2 6 0 -2.140665 -0.667937 -0.634315 3 6 0 -0.985818 -1.309665 0.003248 4 6 0 -0.672378 -0.790823 1.421008 5 6 0 -0.672371 0.790402 1.421216 6 6 0 -0.985386 1.309665 0.003496 7 1 0 -0.963282 -2.393031 -0.107761 8 1 0 -2.782586 -1.240710 -1.308767 9 1 0 -2.782284 1.241496 -1.308524 10 1 0 -0.962686 2.393062 -0.107120 11 1 0 -1.404900 1.156720 2.120222 12 1 0 0.264882 1.203932 1.720818 13 1 0 -1.404647 -1.157313 2.120222 14 1 0 0.264957 -1.204473 1.720149 15 6 0 0.582867 -0.740600 -0.832222 16 8 0 1.753195 -1.101999 -0.210320 17 6 0 2.342815 -0.000176 0.335908 18 6 0 0.582776 0.740819 -0.831838 19 1 0 2.263170 -0.000461 1.430444 20 1 0 3.430868 -0.000151 0.186150 21 8 0 1.753185 1.101898 -0.209741 22 1 0 0.507312 1.162508 -1.838675 23 1 0 0.507261 -1.161958 -1.839182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336372 0.000000 3 C 2.377500 1.466961 0.000000 4 C 2.916954 2.528896 1.541909 0.000000 5 C 2.528822 2.916821 2.553265 1.581225 0.000000 6 C 1.467008 2.377474 2.619331 2.553304 1.541928 7 H 3.321980 2.153936 1.089271 2.233569 3.543536 8 H 2.124187 1.093169 2.225874 3.479518 4.003902 9 H 1.093170 2.124187 3.384740 4.004044 3.479469 10 H 2.153925 3.321939 3.704444 3.543525 2.233520 11 H 2.892446 3.384996 3.277234 2.195088 1.076753 12 H 3.408616 3.851909 3.291272 2.224273 1.067339 13 H 3.385491 2.892868 2.163379 1.076770 2.195092 14 H 3.851869 3.408575 2.126793 1.067328 2.224291 15 C 3.072685 2.731679 1.866177 2.579769 2.999595 16 O 4.298260 3.940854 2.755164 2.939637 3.482307 17 C 4.635548 4.635604 3.592383 3.300598 3.300644 18 C 2.731411 3.072579 2.713363 2.999442 2.579555 19 H 4.909428 4.909432 3.782436 3.040099 3.040222 20 H 5.670996 5.671074 4.610357 4.357369 4.357399 21 O 3.940673 4.298214 3.655563 3.482110 2.939451 22 H 2.950576 3.436975 3.425458 3.979033 3.486689 23 H 3.437016 2.950809 2.376058 3.486850 3.979125 6 7 8 9 10 6 C 0.000000 7 H 3.704433 0.000000 8 H 3.384727 2.465791 0.000000 9 H 2.225958 4.237970 2.482206 0.000000 10 H 1.089265 4.786093 4.237958 2.465849 0.000000 11 H 2.163311 4.214222 4.404958 3.696035 2.585566 12 H 2.126862 4.217847 4.943857 4.296923 2.502461 13 H 3.277543 2.585675 3.696436 4.405504 4.214444 14 H 3.291070 2.502498 4.296878 4.943815 4.217615 15 C 2.713195 2.376120 3.435618 3.934439 3.568521 16 O 3.655361 3.009407 4.668954 5.221934 4.427427 17 C 3.592088 4.105225 5.523912 5.523816 4.104899 18 C 1.865610 3.568697 3.934410 3.435337 2.375621 19 H 3.782291 4.301216 5.873768 5.873757 4.301070 20 H 4.610019 5.012066 6.510051 6.509915 5.011665 21 O 2.754706 4.427654 5.221962 4.668757 3.008918 22 H 2.375583 4.219072 4.108490 3.332979 2.583300 23 H 3.425256 2.583767 3.333261 4.108442 4.218880 11 12 13 14 15 11 H 0.000000 12 H 1.717535 0.000000 13 H 2.314032 2.919303 0.000000 14 H 2.919539 2.408406 1.717515 0.000000 15 C 4.033357 3.224955 3.583404 2.613588 0.000000 16 O 4.528444 3.355844 3.925106 2.439685 1.373695 17 C 4.309008 2.772302 4.308852 2.771993 2.238341 18 C 3.583084 2.613730 4.033288 3.224563 1.481419 19 H 3.907634 2.351178 3.907299 2.350836 2.913912 20 H 5.335132 3.718667 5.334966 3.718405 3.113913 21 O 3.924950 2.439777 4.528208 3.355390 2.269786 22 H 4.396528 3.567979 4.970918 4.280953 2.154177 23 H 4.970866 4.281330 4.396850 3.567822 1.094179 16 17 18 19 20 16 O 0.000000 17 C 1.363829 0.000000 18 C 2.269833 2.238401 0.000000 19 H 2.040972 1.097430 2.913956 0.000000 20 H 2.045933 1.098311 3.113994 1.706395 0.000000 21 O 2.203897 1.363805 1.373768 2.040953 2.045938 22 H 3.054792 3.074039 1.094183 3.888788 3.741506 23 H 2.051619 3.074087 2.154299 3.888798 3.741556 21 22 23 21 O 0.000000 22 H 2.051657 0.000000 23 H 3.054906 2.324466 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156856 0.668263 -0.608902 2 6 0 -2.156948 -0.668109 -0.608879 3 6 0 -0.991324 -1.309707 0.008898 4 6 0 -0.653685 -0.790678 1.421021 5 6 0 -0.653750 0.790547 1.421039 6 6 0 -0.991015 1.309624 0.008823 7 1 0 -0.970639 -2.393085 -0.102352 8 1 0 -2.810292 -1.240994 -1.272175 9 1 0 -2.810108 1.241213 -1.272235 10 1 0 -0.970265 2.393008 -0.102296 11 1 0 -1.374224 1.156915 2.132439 12 1 0 0.288474 1.204157 1.704502 13 1 0 -1.373859 -1.157117 2.132713 14 1 0 0.288654 -1.204248 1.704121 15 6 0 0.562800 -0.740670 -0.853373 16 8 0 1.743621 -1.101939 -0.251554 17 6 0 2.342452 -0.000023 0.284368 18 6 0 0.562645 0.740749 -0.853166 19 1 0 2.281557 -0.000179 1.380107 20 1 0 3.427782 0.000035 0.116005 21 8 0 1.743514 1.101958 -0.251240 22 1 0 0.469935 1.162313 -1.858614 23 1 0 0.469988 -1.162153 -1.858841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0477168 1.0976268 1.0160400 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 669.0525457970 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\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000025 -0.008301 -0.000007 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523053402 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0088 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 0.007330162 0.013839269 -0.015170801 2 6 0.007310404 -0.013844819 -0.015170313 3 6 0.047628985 0.006957448 -0.005875173 4 6 -0.014858097 0.014939780 -0.011847736 5 6 -0.014837938 -0.014934006 -0.011851218 6 6 0.047614614 -0.006965734 -0.005856515 7 1 0.000061025 -0.002105651 0.005044207 8 1 -0.002483977 0.000357105 0.007341491 9 1 -0.002480260 -0.000356425 0.007344266 10 1 0.000059911 0.002112412 0.005044918 11 1 -0.010124659 0.003221582 0.008363025 12 1 0.016963682 0.004425552 0.006600276 13 1 -0.010118820 -0.003222075 0.008355899 14 1 0.016972965 -0.004428562 0.006598146 15 6 -0.061276603 -0.016732573 -0.008813553 16 8 0.000747815 -0.043643364 -0.004220945 17 6 0.033256088 -0.000011958 0.036917102 18 6 -0.061232720 0.016729730 -0.008829167 19 1 -0.009551579 -0.000003670 0.006863760 20 1 0.001539682 0.000004304 -0.012899536 21 8 0.000728803 0.043656577 -0.004212457 22 1 0.003379629 0.004505386 0.003136578 23 1 0.003370890 -0.004500307 0.003137747 ------------------------------------------------------------------- Cartesian Forces: Max 0.061276603 RMS 0.018254981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040197074 RMS 0.007740863 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.65D-02 DEPred=-2.11D-02 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 1.4270D+00 2.8760D+00 Trust test= 7.82D-01 RLast= 9.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01002 0.01241 0.01508 0.01711 0.02164 Eigenvalues --- 0.02258 0.02306 0.02361 0.02718 0.03048 Eigenvalues --- 0.03422 0.03541 0.04054 0.04116 0.04173 Eigenvalues --- 0.04715 0.04869 0.05184 0.05437 0.05773 Eigenvalues --- 0.06066 0.06089 0.06261 0.06630 0.06801 Eigenvalues --- 0.06809 0.07020 0.07206 0.07696 0.08174 Eigenvalues --- 0.08203 0.08898 0.10515 0.11941 0.12663 Eigenvalues --- 0.14339 0.15036 0.15296 0.17033 0.18897 Eigenvalues --- 0.22233 0.24273 0.26363 0.27380 0.29908 Eigenvalues --- 0.31222 0.32277 0.32586 0.33185 0.33250 Eigenvalues --- 0.33884 0.34860 0.34862 0.35356 0.35378 Eigenvalues --- 0.36305 0.36800 0.38758 0.38800 0.40108 Eigenvalues --- 0.40717 0.45780 2.44314 RFO step: Lambda=-7.00470734D-03 EMin= 1.00220047D-02 Quartic linear search produced a step of 0.19654. Iteration 1 RMS(Cart)= 0.01774109 RMS(Int)= 0.00113014 Iteration 2 RMS(Cart)= 0.00051959 RMS(Int)= 0.00099028 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52538 0.01199 -0.01234 0.00713 -0.00452 2.52085 R2 2.77224 -0.00106 0.01431 0.02144 0.03604 2.80828 R3 2.06579 -0.00326 0.00120 0.00063 0.00183 2.06763 R4 2.77215 -0.00106 0.01430 0.02143 0.03603 2.80818 R5 2.06579 -0.00326 0.00120 0.00063 0.00183 2.06762 R6 2.91379 0.00123 0.00650 0.01564 0.02176 2.93555 R7 2.05842 0.00158 0.00010 0.00229 0.00240 2.06082 R8 3.52656 -0.04020 -0.06459 -0.08284 -0.14752 3.37905 R9 2.98808 -0.00250 0.00597 0.00977 0.01533 3.00341 R10 2.03480 0.01340 -0.00517 -0.00166 -0.00683 2.02797 R11 2.01696 0.01629 -0.00676 -0.00027 -0.00743 2.00952 R12 2.91382 0.00124 0.00650 0.01564 0.02176 2.93558 R13 2.03477 0.01341 -0.00517 -0.00166 -0.00683 2.02794 R14 2.01698 0.01629 -0.00676 -0.00027 -0.00743 2.00955 R15 2.05841 0.00159 0.00010 0.00230 0.00240 2.06081 R16 3.52549 -0.04018 -0.06459 -0.08273 -0.14742 3.37808 R17 4.44308 -0.00269 0.00916 0.00715 0.01627 4.45935 R18 4.44244 -0.00269 0.00917 0.00713 0.01625 4.45869 R19 2.59591 0.02334 -0.00699 -0.00341 -0.00995 2.58596 R20 2.79948 0.03018 0.01847 0.04942 0.06773 2.86721 R21 2.06770 -0.00139 0.00420 0.00891 0.01310 2.08080 R22 2.57726 0.03537 -0.01565 -0.00308 -0.01881 2.55846 R23 2.07384 0.00873 0.00078 0.01189 0.01327 2.08711 R24 2.07551 0.00328 0.00088 0.00720 0.00808 2.08358 R25 2.57722 0.03538 -0.01565 -0.00308 -0.01881 2.55841 R26 2.59605 0.02332 -0.00698 -0.00341 -0.00995 2.58610 R27 2.06771 -0.00138 0.00419 0.00890 0.01309 2.08080 A1 2.02332 -0.00011 -0.00344 -0.00041 -0.00461 2.01871 A2 2.12244 0.00118 0.00310 0.01335 0.01656 2.13900 A3 2.09586 0.00043 -0.00221 -0.01052 -0.01245 2.08341 A4 2.02341 -0.00012 -0.00343 -0.00042 -0.00461 2.01880 A5 2.12244 0.00118 0.00311 0.01336 0.01658 2.13902 A6 2.09580 0.00044 -0.00222 -0.01052 -0.01245 2.08334 A7 1.99594 -0.00299 -0.01042 -0.01498 -0.02679 1.96915 A8 1.99005 0.00235 -0.01146 -0.01244 -0.02585 1.96420 A9 1.91110 -0.00895 0.01990 0.00801 0.02823 1.93933 A10 2.00884 -0.00140 -0.00019 0.00080 -0.00121 2.00763 A11 1.70940 0.01066 0.00221 0.00535 0.00805 1.71745 A12 1.81344 0.00107 0.01000 0.02203 0.03232 1.84576 A13 1.91412 0.00222 -0.00496 0.00064 -0.00475 1.90936 A14 1.92230 0.00026 0.00421 0.00249 0.00703 1.92933 A15 1.88159 -0.00226 -0.00319 -0.00577 -0.00907 1.87252 A16 1.91801 -0.00031 -0.00051 -0.00440 -0.00519 1.91282 A17 1.96873 -0.00123 0.00354 0.00530 0.00924 1.97797 A18 1.85806 0.00126 0.00124 0.00181 0.00315 1.86120 A19 1.91414 0.00221 -0.00496 0.00064 -0.00476 1.90939 A20 1.91802 -0.00031 -0.00051 -0.00440 -0.00518 1.91284 A21 1.96869 -0.00122 0.00354 0.00528 0.00922 1.97792 A22 1.92220 0.00026 0.00420 0.00250 0.00704 1.92924 A23 1.88165 -0.00226 -0.00319 -0.00577 -0.00907 1.87258 A24 1.85810 0.00125 0.00124 0.00181 0.00315 1.86125 A25 1.99578 -0.00299 -0.01042 -0.01498 -0.02679 1.96898 A26 1.98998 0.00235 -0.01146 -0.01243 -0.02584 1.96414 A27 1.91129 -0.00895 0.01990 0.00798 0.02820 1.93949 A28 2.00875 -0.00140 -0.00019 0.00080 -0.00121 2.00754 A29 1.70961 0.01066 0.00220 0.00533 0.00803 1.71764 A30 1.81345 0.00107 0.01001 0.02205 0.03235 1.84580 A31 2.10969 -0.00056 -0.00416 -0.00673 -0.01137 2.09832 A32 2.10999 -0.00056 -0.00417 -0.00673 -0.01138 2.09861 A33 2.01888 -0.00632 0.02083 0.00421 0.02467 2.04355 A34 1.88049 0.00073 0.00060 0.00370 0.00402 1.88451 A35 1.80955 0.00173 0.02591 0.01406 0.03997 1.84953 A36 1.83695 0.00246 -0.00803 -0.00969 -0.01814 1.81881 A37 1.95432 -0.00274 -0.00245 0.00773 -0.00151 1.95282 A38 1.96636 0.00437 -0.03260 -0.02121 -0.05446 1.91190 A39 1.91463 -0.00159 0.00596 0.00815 0.01455 1.92918 A40 1.94751 -0.00064 0.00560 0.01067 0.01629 1.96380 A41 1.95379 -0.00291 0.00536 0.00009 0.00567 1.95946 A42 1.88146 -0.00155 -0.00029 0.00271 0.00146 1.88292 A43 1.78021 0.00894 -0.02157 -0.02475 -0.04655 1.73366 A44 1.94752 -0.00063 0.00560 0.01067 0.01630 1.96381 A45 1.95382 -0.00292 0.00536 0.00009 0.00567 1.95949 A46 1.88082 0.00071 0.00062 0.00370 0.00403 1.88485 A47 2.01887 -0.00633 0.02082 0.00420 0.02466 2.04353 A48 1.80959 0.00174 0.02586 0.01407 0.03994 1.84952 A49 1.83683 0.00248 -0.00803 -0.00967 -0.01812 1.81870 A50 1.96617 0.00438 -0.03259 -0.02121 -0.05446 1.91172 A51 1.95428 -0.00274 -0.00244 0.00772 -0.00149 1.95279 A52 1.07551 0.00218 0.00126 0.00574 0.00707 1.08257 A53 1.75659 -0.00221 -0.00790 -0.02586 -0.03363 1.72296 A54 1.75659 -0.00222 -0.00789 -0.02588 -0.03364 1.72296 A55 1.91466 -0.00160 0.00596 0.00814 0.01454 1.92920 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 -2.83587 -0.00544 0.01039 -0.00664 0.00422 -2.83165 D3 2.83591 0.00544 -0.01040 0.00663 -0.00424 2.83167 D4 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D5 -0.88810 0.00020 -0.02332 -0.01436 -0.03681 -0.92491 D6 3.03298 0.00306 0.00570 0.01437 0.01841 3.05139 D7 1.00998 0.00626 -0.01352 -0.01100 -0.02493 0.98505 D8 2.55428 -0.00529 -0.01391 -0.02532 -0.03810 2.51618 D9 0.19217 -0.00244 0.01511 0.00342 0.01712 0.20930 D10 -1.83083 0.00076 -0.00411 -0.02196 -0.02622 -1.85704 D11 0.88789 -0.00020 0.02332 0.01436 0.03682 0.92471 D12 -3.03279 -0.00305 -0.00571 -0.01441 -0.01845 -3.05124 D13 -1.00990 -0.00626 0.01351 0.01096 0.02488 -0.98502 D14 -2.55438 0.00529 0.01392 0.02533 0.03813 -2.51625 D15 -0.19188 0.00244 -0.01511 -0.00344 -0.01714 -0.20902 D16 1.83101 -0.00076 0.00411 0.02193 0.02619 1.85720 D17 -0.83424 -0.00076 -0.02107 -0.01336 -0.03353 -0.86777 D18 1.27873 0.00045 -0.02215 -0.01683 -0.03856 1.24017 D19 -2.98389 0.00082 -0.02019 -0.01659 -0.03621 -3.02010 D20 3.09500 0.00044 0.01234 0.02184 0.03476 3.12976 D21 -1.07522 0.00164 0.01125 0.01838 0.02973 -1.04549 D22 0.94535 0.00201 0.01322 0.01862 0.03209 0.97744 D23 1.18448 -0.00617 -0.00021 -0.00662 -0.00654 1.17794 D24 -2.98574 -0.00496 -0.00130 -0.01008 -0.01157 -2.99731 D25 -0.96517 -0.00460 0.00067 -0.00984 -0.00922 -0.97439 D26 2.97574 0.00539 -0.00586 -0.01442 -0.02142 2.95432 D27 0.92670 0.00561 -0.00829 -0.00734 -0.01643 0.91027 D28 -1.16109 -0.00061 0.01551 0.00815 0.02408 -1.13701 D29 0.89151 0.00678 -0.00189 -0.00311 -0.00565 0.88586 D30 -1.15753 0.00701 -0.00432 0.00397 -0.00067 -1.15820 D31 3.03786 0.00078 0.01948 0.01946 0.03985 3.07771 D32 -1.17508 0.00416 -0.00509 -0.01232 -0.01740 -1.19248 D33 3.05906 0.00439 -0.00751 -0.00524 -0.01242 3.04665 D34 0.97127 -0.00184 0.01628 0.01025 0.02810 0.99937 D35 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D36 2.11516 0.00155 0.00171 0.00070 0.00241 2.11756 D37 -2.09773 0.00213 0.00515 0.00340 0.00878 -2.08894 D38 -2.11585 -0.00154 -0.00170 -0.00069 -0.00239 -2.11824 D39 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D40 2.06990 0.00058 0.00345 0.00271 0.00639 2.07629 D41 2.09706 -0.00213 -0.00514 -0.00339 -0.00877 2.08830 D42 -2.07067 -0.00058 -0.00344 -0.00269 -0.00636 -2.07703 D43 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00035 D44 1.66247 -0.00077 -0.00581 0.00436 -0.00203 1.66045 D45 -0.45347 -0.00124 0.00035 0.00418 0.00439 -0.44908 D46 -2.55838 -0.00096 -0.00186 0.00529 0.00320 -2.55519 D47 0.83472 0.00075 0.02106 0.01336 0.03352 0.86824 D48 -3.09490 -0.00044 -0.01234 -0.02181 -0.03474 -3.12964 D49 -1.18428 0.00617 0.00022 0.00666 0.00659 -1.17769 D50 -1.27821 -0.00045 0.02214 0.01682 0.03854 -1.23967 D51 1.07535 -0.00164 -0.01126 -0.01836 -0.02971 1.04563 D52 2.98597 0.00497 0.00130 0.01012 0.01161 2.99758 D53 2.98438 -0.00082 0.02017 0.01657 0.03617 3.02055 D54 -0.94525 -0.00201 -0.01322 -0.01861 -0.03208 -0.97733 D55 0.96538 0.00460 -0.00067 0.00987 0.00924 0.97462 D56 0.45388 0.00124 -0.00036 -0.00420 -0.00442 0.44946 D57 -1.66211 0.00078 0.00581 -0.00437 0.00202 -1.66010 D58 2.55881 0.00096 0.00185 -0.00530 -0.00322 2.55559 D59 -0.92666 -0.00561 0.00829 0.00734 0.01644 -0.91022 D60 -2.97578 -0.00539 0.00586 0.01440 0.02140 -2.95438 D61 1.16109 0.00061 -0.01551 -0.00816 -0.02408 1.13701 D62 1.15756 -0.00701 0.00432 -0.00399 0.00065 1.15821 D63 -0.89155 -0.00679 0.00189 0.00308 0.00561 -0.88594 D64 -3.03787 -0.00078 -0.01948 -0.01948 -0.03987 -3.07774 D65 -3.05905 -0.00439 0.00751 0.00523 0.01241 -3.04664 D66 1.17502 -0.00417 0.00508 0.01229 0.01736 1.19238 D67 -0.97130 0.00184 -0.01628 -0.01027 -0.02811 -0.99941 D68 -0.48986 -0.00197 0.00097 0.00485 0.00577 -0.48409 D69 1.19328 -0.00307 -0.00378 -0.01050 -0.01425 1.17903 D70 0.48969 0.00197 -0.00097 -0.00485 -0.00577 0.48392 D71 -1.19344 0.00307 0.00379 0.01048 0.01424 -1.17920 D72 -1.91260 0.00073 0.00335 0.00030 0.00450 -1.90810 D73 0.16061 -0.00028 0.01057 0.00058 0.01081 0.17141 D74 2.30265 0.00509 -0.04028 -0.02725 -0.06703 2.23562 D75 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D76 2.16367 -0.00569 0.02045 0.00148 0.02095 2.18463 D77 -1.98546 -0.00486 -0.01502 -0.00787 -0.02123 -2.00669 D78 -2.16369 0.00568 -0.02046 -0.00147 -0.02095 -2.18464 D79 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D80 2.13409 0.00083 -0.03548 -0.00935 -0.04218 2.09191 D81 1.98521 0.00486 0.01507 0.00790 0.02130 2.00650 D82 -2.13425 -0.00083 0.03553 0.00937 0.04224 -2.09200 D83 -0.00020 0.00000 0.00005 0.00001 0.00006 -0.00014 D84 1.87923 -0.00130 -0.00786 0.01978 0.01254 1.89177 D85 -2.42119 0.00760 -0.02775 -0.00425 -0.03176 -2.45295 D86 -0.26500 0.00095 -0.01796 -0.00220 -0.01981 -0.28481 D87 -1.60134 0.00057 -0.00311 -0.00911 -0.01281 -1.61415 D88 -0.50489 0.00230 -0.00383 -0.00916 -0.01261 -0.51749 D89 2.59329 -0.00086 0.00035 0.00004 -0.00010 2.59319 D90 -2.59344 0.00086 -0.00036 -0.00002 0.00010 -2.59334 D91 0.50469 -0.00230 0.00382 0.00918 0.01261 0.51730 D92 1.60115 -0.00057 0.00310 0.00912 0.01281 1.61396 D93 0.26503 -0.00095 0.01796 0.00220 0.01981 0.28484 D94 -1.87920 0.00130 0.00786 -0.01978 -0.01253 -1.89173 D95 2.42120 -0.00760 0.02775 0.00426 0.03177 2.45296 D96 1.91285 -0.00073 -0.00333 -0.00030 -0.00448 1.90837 D97 -0.16068 0.00029 -0.01057 -0.00059 -0.01081 -0.17149 D98 -2.30239 -0.00509 0.04025 0.02724 0.06699 -2.23540 Item Value Threshold Converged? Maximum Force 0.040197 0.000450 NO RMS Force 0.007741 0.000300 NO Maximum Displacement 0.067727 0.001800 NO RMS Displacement 0.017853 0.001200 NO Predicted change in Energy=-5.237396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141056 0.667247 -0.632873 2 6 0 -2.141196 -0.666732 -0.633027 3 6 0 -0.949978 -1.310622 -0.020918 4 6 0 -0.657273 -0.794873 1.414858 5 6 0 -0.657280 0.794466 1.415078 6 6 0 -0.949569 1.310650 -0.020646 7 1 0 -0.959901 -2.395821 -0.128264 8 1 0 -2.793893 -1.255383 -1.284655 9 1 0 -2.793607 1.256172 -1.284401 10 1 0 -0.959323 2.395883 -0.127597 11 1 0 -1.398454 1.154311 2.102683 12 1 0 0.270545 1.215500 1.719549 13 1 0 -1.398196 -1.154903 2.102663 14 1 0 0.270631 -1.216031 1.718875 15 6 0 0.557074 -0.758542 -0.809176 16 8 0 1.736775 -1.094547 -0.202541 17 6 0 2.319906 -0.000178 0.340868 18 6 0 0.556988 0.758720 -0.808793 19 1 0 2.274122 -0.000459 1.444370 20 1 0 3.414376 -0.000158 0.207344 21 8 0 1.736770 1.094432 -0.201987 22 1 0 0.509163 1.127144 -1.845337 23 1 0 0.509152 -1.126635 -1.845834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333979 0.000000 3 C 2.388540 1.486026 0.000000 4 C 2.921063 2.532248 1.553424 0.000000 5 C 2.532169 2.920932 2.564986 1.589338 0.000000 6 C 1.486079 2.388519 2.621272 2.565021 1.553443 7 H 3.321466 2.154064 1.090540 2.244068 3.556882 8 H 2.132491 1.094139 2.236091 3.473411 4.006938 9 H 1.094141 2.132484 3.403496 4.007081 3.473363 10 H 2.154061 3.321429 3.708052 3.556870 2.244017 11 H 2.876101 3.369269 3.284312 2.195853 1.073139 12 H 3.413253 3.859263 3.301545 2.235013 1.063406 13 H 3.369752 2.876519 2.175947 1.073156 2.195852 14 H 3.859234 3.413222 2.127372 1.063394 2.235041 15 C 3.056774 2.705572 1.788114 2.534223 2.972170 16 O 4.280967 3.925176 2.701540 2.904695 3.452037 17 C 4.614522 4.614564 3.541229 3.263218 3.263284 18 C 2.705320 3.056633 2.678408 2.971986 2.534034 19 H 4.924893 4.924889 3.776032 3.037276 3.037414 20 H 5.658111 5.658173 4.562566 4.320647 4.320698 21 O 3.925008 4.280901 3.610497 3.451826 2.904540 22 H 2.950464 3.422293 3.376434 3.960251 3.478731 23 H 3.422409 2.950721 2.343764 3.478897 3.960396 6 7 8 9 10 6 C 0.000000 7 H 3.708046 0.000000 8 H 3.403494 2.449768 0.000000 9 H 2.236184 4.246902 2.511554 0.000000 10 H 1.090534 4.791703 4.246901 2.449844 0.000000 11 H 2.175883 4.215791 4.384966 3.664582 2.590074 12 H 2.127443 4.239110 4.951897 4.291200 2.513529 13 H 3.284609 2.590177 3.664968 4.385505 4.216011 14 H 3.301354 2.513570 4.291159 4.951869 4.238887 15 C 2.678303 2.333567 3.420806 3.938525 3.565727 16 O 3.610333 2.995144 4.660879 5.217342 4.411084 17 C 3.540965 4.088560 5.510790 5.510711 4.088265 18 C 1.787601 3.565837 3.938459 3.420548 2.333138 19 H 3.775906 4.320861 5.891280 5.891281 4.320729 20 H 4.562260 4.998612 6.507246 6.507128 4.998244 21 O 2.701121 4.411273 5.217346 4.660697 2.994700 22 H 2.343304 4.185423 4.111080 3.352550 2.591676 23 H 3.376319 2.592102 3.352850 4.111106 4.185318 11 12 13 14 15 11 H 0.000000 12 H 1.713504 0.000000 13 H 2.309214 2.924087 0.000000 14 H 2.924325 2.431531 1.713480 0.000000 15 C 3.995250 3.220775 3.529729 2.585031 0.000000 16 O 4.494562 3.343738 3.891742 2.419954 1.368429 17 C 4.273528 2.752910 4.273359 2.752586 2.237251 18 C 3.529439 2.585191 3.995156 3.220364 1.517262 19 H 3.905725 2.359788 3.905382 2.359437 2.932816 20 H 5.299853 3.694355 5.299671 3.694076 3.126120 21 O 3.891622 2.420077 4.494322 3.343278 2.279007 22 H 4.384815 3.573956 4.942920 4.272115 2.152147 23 H 4.942920 4.272527 4.385134 3.573798 1.101113 16 17 18 19 20 16 O 0.000000 17 C 1.353876 0.000000 18 C 2.279043 2.237303 0.000000 19 H 2.048923 1.104451 2.932856 0.000000 20 H 2.044514 1.102584 3.126195 1.682383 0.000000 21 O 2.188979 1.353850 1.368503 2.048908 2.044515 22 H 3.023527 3.054363 1.101112 3.899838 3.731564 23 H 2.051463 3.054407 2.152279 3.899850 3.731597 21 22 23 21 O 0.000000 22 H 2.051508 0.000000 23 H 3.023643 2.253779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162780 0.667032 -0.584724 2 6 0 -2.162843 -0.666947 -0.584671 3 6 0 -0.954832 -1.310676 -0.006230 4 6 0 -0.621868 -0.794688 1.420661 5 6 0 -0.621965 0.794650 1.420639 6 6 0 -0.954575 1.310597 -0.006369 7 1 0 -0.967705 -2.395891 -0.113089 8 1 0 -2.833584 -1.255735 -1.217583 9 1 0 -2.833444 1.255820 -1.217719 10 1 0 -0.967401 2.395813 -0.113168 11 1 0 -1.343517 1.154560 2.128775 12 1 0 0.314036 1.215784 1.698814 13 1 0 -1.343118 -1.154654 2.129100 14 1 0 0.314251 -1.215747 1.698508 15 6 0 0.529407 -0.758631 -0.836672 16 8 0 1.725733 -1.094476 -0.263427 17 6 0 2.323860 0.000010 0.263190 18 6 0 0.529239 0.758630 -0.836518 19 1 0 2.309149 -0.000104 1.367543 20 1 0 3.414138 0.000071 0.098918 21 8 0 1.725610 1.094503 -0.263206 22 1 0 0.452240 1.126892 -1.871362 23 1 0 0.452352 -1.126886 -1.871515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0589105 1.1157251 1.0275364 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 671.6794179740 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\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000017 -0.005150 -0.000005 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530131656 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0089 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 0.012682695 0.013918362 -0.016085707 2 6 0.012659968 -0.013924481 -0.016083492 3 6 0.044454065 0.010212257 -0.001766983 4 6 -0.016550002 0.017681454 -0.015931562 5 6 -0.016522628 -0.017675347 -0.015938233 6 6 0.044416689 -0.010222417 -0.001738818 7 1 0.001178472 -0.001769737 0.005807118 8 1 -0.002992807 0.001719514 0.008246699 9 1 -0.002989543 -0.001717753 0.008249767 10 1 0.001178355 0.001775010 0.005805926 11 1 -0.011889810 0.004216373 0.009219791 12 1 0.019548448 0.004557830 0.008132874 13 1 -0.011883471 -0.004217431 0.009212402 14 1 0.019559149 -0.004560290 0.008129843 15 6 -0.066792363 -0.001572285 -0.017697875 16 8 0.002090182 -0.053630738 -0.003290055 17 6 0.044006204 -0.000016410 0.045299257 18 6 -0.066725976 0.001575379 -0.017729704 19 1 -0.014021386 -0.000002251 0.004295664 20 1 -0.000214375 0.000004855 -0.016347410 21 8 0.002065709 0.053642173 -0.003282058 22 1 0.003376537 0.006260578 0.006744557 23 1 0.003365890 -0.006254646 0.006748000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066792363 RMS 0.020403830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040357443 RMS 0.008497428 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.08D-03 DEPred=-5.24D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.4000D+00 1.0841D+00 Trust test= 1.35D+00 RLast= 3.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01007 0.01312 0.01715 0.01881 0.02157 Eigenvalues --- 0.02163 0.02333 0.02415 0.02706 0.03183 Eigenvalues --- 0.03407 0.03560 0.04094 0.04125 0.04195 Eigenvalues --- 0.04924 0.05056 0.05198 0.05299 0.05707 Eigenvalues --- 0.05871 0.06056 0.06260 0.06727 0.06911 Eigenvalues --- 0.06924 0.06953 0.07269 0.07803 0.07962 Eigenvalues --- 0.07966 0.08752 0.10517 0.11844 0.12638 Eigenvalues --- 0.14275 0.14897 0.15001 0.16653 0.18969 Eigenvalues --- 0.22239 0.24250 0.26552 0.27326 0.29879 Eigenvalues --- 0.31113 0.31306 0.32586 0.33085 0.33233 Eigenvalues --- 0.33831 0.34843 0.34861 0.35356 0.35379 Eigenvalues --- 0.36074 0.36800 0.38060 0.38731 0.39821 Eigenvalues --- 0.40648 0.45466 1.05444 RFO step: Lambda=-1.77811729D-02 EMin= 1.00703904D-02 Quartic linear search produced a step of 0.99141. Iteration 1 RMS(Cart)= 0.02465785 RMS(Int)= 0.00252256 Iteration 2 RMS(Cart)= 0.00313044 RMS(Int)= 0.00080579 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00080579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52085 0.00780 -0.00448 0.02170 0.01751 2.53836 R2 2.80828 -0.00644 0.03573 0.00971 0.04556 2.85384 R3 2.06763 -0.00405 0.00182 -0.00341 -0.00159 2.06604 R4 2.80818 -0.00643 0.03572 0.00972 0.04556 2.85374 R5 2.06762 -0.00405 0.00182 -0.00341 -0.00159 2.06604 R6 2.93555 -0.00148 0.02157 0.01189 0.03312 2.96867 R7 2.06082 0.00118 0.00238 0.00302 0.00540 2.06622 R8 3.37905 -0.04033 -0.14625 -0.07647 -0.22299 3.15606 R9 3.00341 -0.00551 0.01520 -0.00258 0.01160 3.01502 R10 2.02797 0.01552 -0.00677 0.01135 0.00457 2.03255 R11 2.00952 0.01895 -0.00737 0.01832 0.01091 2.02044 R12 2.93558 -0.00148 0.02157 0.01189 0.03312 2.96870 R13 2.02794 0.01553 -0.00677 0.01136 0.00459 2.03252 R14 2.00955 0.01894 -0.00737 0.01832 0.01091 2.02046 R15 2.06081 0.00119 0.00238 0.00302 0.00540 2.06621 R16 3.37808 -0.04030 -0.14615 -0.07606 -0.22248 3.15560 R17 4.45935 -0.00290 0.01613 0.01310 0.02976 4.48911 R18 4.45869 -0.00291 0.01611 0.01304 0.02968 4.48837 R19 2.58596 0.02895 -0.00987 0.01636 0.00632 2.59228 R20 2.86721 0.02383 0.06715 0.04959 0.11679 2.98399 R21 2.08080 -0.00441 0.01299 0.00165 0.01464 2.09544 R22 2.55846 0.04035 -0.01865 0.03719 0.01865 2.57710 R23 2.08711 0.00737 0.01315 0.02086 0.03446 2.12157 R24 2.08358 0.00177 0.00801 0.00834 0.01635 2.09993 R25 2.55841 0.04036 -0.01865 0.03719 0.01865 2.57705 R26 2.58610 0.02892 -0.00986 0.01633 0.00629 2.59239 R27 2.08080 -0.00440 0.01298 0.00165 0.01463 2.09543 A1 2.01871 0.00019 -0.00457 -0.00032 -0.00565 2.01306 A2 2.13900 -0.00004 0.01642 0.01556 0.03221 2.17122 A3 2.08341 0.00160 -0.01234 -0.00761 -0.01978 2.06363 A4 2.01880 0.00018 -0.00457 -0.00032 -0.00565 2.01315 A5 2.13902 -0.00004 0.01643 0.01556 0.03222 2.17124 A6 2.08334 0.00161 -0.01235 -0.00760 -0.01978 2.06356 A7 1.96915 -0.00279 -0.02656 -0.01238 -0.04013 1.92902 A8 1.96420 0.00300 -0.02563 -0.00513 -0.03360 1.93060 A9 1.93933 -0.01015 0.02799 -0.01546 0.01321 1.95254 A10 2.00763 -0.00236 -0.00120 -0.01150 -0.01668 1.99096 A11 1.71745 0.01213 0.00798 0.02403 0.03195 1.74940 A12 1.84576 0.00060 0.03205 0.02642 0.05918 1.90494 A13 1.90936 0.00175 -0.00471 0.00419 -0.00101 1.90835 A14 1.92933 0.00019 0.00697 -0.00295 0.00425 1.93358 A15 1.87252 -0.00186 -0.00899 -0.00852 -0.01716 1.85536 A16 1.91282 0.00010 -0.00514 -0.00305 -0.00811 1.90471 A17 1.97797 -0.00150 0.00916 0.00206 0.01111 1.98908 A18 1.86120 0.00128 0.00312 0.00808 0.01120 1.87241 A19 1.90939 0.00174 -0.00472 0.00418 -0.00103 1.90835 A20 1.91284 0.00010 -0.00514 -0.00304 -0.00810 1.90474 A21 1.97792 -0.00150 0.00914 0.00205 0.01108 1.98900 A22 1.92924 0.00019 0.00698 -0.00295 0.00425 1.93348 A23 1.87258 -0.00186 -0.00899 -0.00850 -0.01714 1.85544 A24 1.86125 0.00128 0.00313 0.00809 0.01121 1.87246 A25 1.96898 -0.00279 -0.02656 -0.01235 -0.04010 1.92889 A26 1.96414 0.00300 -0.02562 -0.00511 -0.03357 1.93057 A27 1.93949 -0.01015 0.02795 -0.01553 0.01310 1.95259 A28 2.00754 -0.00236 -0.00120 -0.01148 -0.01665 1.99089 A29 1.71764 0.01213 0.00796 0.02398 0.03188 1.74952 A30 1.84580 0.00060 0.03207 0.02644 0.05923 1.90503 A31 2.09832 -0.00016 -0.01128 -0.00626 -0.01704 2.08128 A32 2.09861 -0.00016 -0.01129 -0.00626 -0.01704 2.08156 A33 2.04355 -0.00876 0.02446 -0.02034 0.00359 2.04714 A34 1.88451 0.00067 0.00398 0.00409 0.00815 1.89266 A35 1.84953 0.00171 0.03963 -0.00533 0.03437 1.88389 A36 1.81881 0.00488 -0.01798 0.00211 -0.01594 1.80287 A37 1.95282 -0.00296 -0.00149 0.01224 0.00773 1.96054 A38 1.91190 0.00546 -0.05399 0.00901 -0.04530 1.86660 A39 1.92918 -0.00380 0.01443 -0.00261 0.01207 1.94126 A40 1.96380 -0.00139 0.01615 0.00466 0.02019 1.98399 A41 1.95946 -0.00346 0.00562 -0.01009 -0.00433 1.95513 A42 1.88292 -0.00180 0.00145 0.00542 0.00632 1.88925 A43 1.73366 0.01207 -0.04615 0.00476 -0.04118 1.69248 A44 1.96381 -0.00138 0.01616 0.00468 0.02022 1.98403 A45 1.95949 -0.00346 0.00562 -0.01010 -0.00434 1.95515 A46 1.88485 0.00065 0.00399 0.00400 0.00807 1.89292 A47 2.04353 -0.00877 0.02445 -0.02034 0.00358 2.04710 A48 1.84952 0.00172 0.03959 -0.00527 0.03439 1.88391 A49 1.81870 0.00490 -0.01797 0.00215 -0.01589 1.80281 A50 1.91172 0.00547 -0.05399 0.00903 -0.04528 1.86644 A51 1.95279 -0.00297 -0.00148 0.01223 0.00773 1.96052 A52 1.08257 0.00182 0.00701 0.00158 0.00799 1.09056 A53 1.72296 -0.00089 -0.03334 -0.01733 -0.05007 1.67289 A54 1.72296 -0.00089 -0.03335 -0.01737 -0.05011 1.67284 A55 1.92920 -0.00380 0.01442 -0.00262 0.01205 1.94125 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D2 -2.83165 -0.00659 0.00418 -0.02579 -0.02175 -2.85340 D3 2.83167 0.00659 -0.00420 0.02576 0.02170 2.85337 D4 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00009 D5 -0.92491 0.00008 -0.03650 -0.00568 -0.04124 -0.96614 D6 3.05139 0.00326 0.01825 0.02724 0.04381 3.09520 D7 0.98505 0.00741 -0.02471 0.00763 -0.01771 0.96734 D8 2.51618 -0.00599 -0.03777 -0.03491 -0.07121 2.44497 D9 0.20930 -0.00281 0.01698 -0.00198 0.01383 0.22313 D10 -1.85704 0.00135 -0.02599 -0.02159 -0.04769 -1.90473 D11 0.92471 -0.00008 0.03650 0.00570 0.04126 0.96597 D12 -3.05124 -0.00326 -0.01829 -0.02732 -0.04392 -3.09516 D13 -0.98502 -0.00741 0.02467 -0.00770 0.01759 -0.96742 D14 -2.51625 0.00599 0.03780 0.03494 0.07127 -2.44499 D15 -0.20902 0.00281 -0.01699 0.00192 -0.01391 -0.22293 D16 1.85720 -0.00135 0.02596 0.02154 0.04760 1.90481 D17 -0.86777 -0.00055 -0.03324 -0.00702 -0.03950 -0.90727 D18 1.24017 0.00082 -0.03823 -0.00997 -0.04755 1.19262 D19 -3.02010 0.00139 -0.03590 -0.00673 -0.04176 -3.06185 D20 3.12976 0.00007 0.03447 0.02374 0.05781 -3.09561 D21 -1.04549 0.00143 0.02947 0.02079 0.04977 -0.99572 D22 0.97744 0.00200 0.03181 0.02402 0.05556 1.03300 D23 1.17794 -0.00663 -0.00648 -0.01634 -0.02308 1.15486 D24 -2.99731 -0.00526 -0.01148 -0.01929 -0.03112 -3.02843 D25 -0.97439 -0.00469 -0.00914 -0.01606 -0.02533 -0.99971 D26 2.95432 0.00777 -0.02124 0.00143 -0.02062 2.93370 D27 0.91027 0.00649 -0.01629 0.00843 -0.00839 0.90188 D28 -1.13701 -0.00105 0.02387 -0.00129 0.02254 -1.11447 D29 0.88586 0.00847 -0.00561 0.00885 0.00311 0.88897 D30 -1.15820 0.00719 -0.00066 0.01585 0.01535 -1.14285 D31 3.07771 -0.00034 0.03951 0.00613 0.04628 3.12399 D32 -1.19248 0.00593 -0.01725 0.00304 -0.01461 -1.20709 D33 3.04665 0.00465 -0.01231 0.01003 -0.00238 3.04427 D34 0.99937 -0.00289 0.02786 0.00031 0.02856 1.02793 D35 -0.00029 0.00000 0.00000 0.00004 0.00005 -0.00025 D36 2.11756 0.00140 0.00239 -0.00288 -0.00044 2.11713 D37 -2.08894 0.00212 0.00871 0.00658 0.01534 -2.07360 D38 -2.11824 -0.00139 -0.00237 0.00296 0.00053 -2.11771 D39 -0.00039 0.00000 0.00001 0.00003 0.00005 -0.00034 D40 2.07629 0.00072 0.00634 0.00949 0.01583 2.09212 D41 2.08830 -0.00211 -0.00869 -0.00650 -0.01525 2.07305 D42 -2.07703 -0.00072 -0.00631 -0.00943 -0.01573 -2.09276 D43 -0.00035 0.00000 0.00001 0.00003 0.00005 -0.00030 D44 1.66045 -0.00146 -0.00201 -0.00658 -0.00913 1.65131 D45 -0.44908 -0.00144 0.00435 -0.00725 -0.00284 -0.45192 D46 -2.55519 -0.00152 0.00317 -0.01018 -0.00726 -2.56245 D47 0.86824 0.00055 0.03323 0.00696 0.03943 0.90767 D48 -3.12964 -0.00007 -0.03444 -0.02370 -0.05775 3.09580 D49 -1.17769 0.00663 0.00653 0.01638 0.02316 -1.15453 D50 -1.23967 -0.00082 0.03821 0.00991 0.04747 -1.19220 D51 1.04563 -0.00143 -0.02946 -0.02075 -0.04971 0.99592 D52 2.99758 0.00526 0.01151 0.01934 0.03120 3.02878 D53 3.02055 -0.00139 0.03586 0.00666 0.04165 3.06221 D54 -0.97733 -0.00200 -0.03180 -0.02399 -0.05552 -1.03285 D55 0.97462 0.00469 0.00916 0.01609 0.02539 1.00001 D56 0.44946 0.00144 -0.00438 0.00719 0.00275 0.45221 D57 -1.66010 0.00146 0.00200 0.00653 0.00907 -1.65103 D58 2.55559 0.00152 -0.00319 0.01012 0.00718 2.56277 D59 -0.91022 -0.00649 0.01630 -0.00844 0.00838 -0.90184 D60 -2.95438 -0.00777 0.02121 -0.00141 0.02062 -2.93376 D61 1.13701 0.00105 -0.02388 0.00128 -0.02255 1.11446 D62 1.15821 -0.00719 0.00064 -0.01588 -0.01540 1.14282 D63 -0.88594 -0.00848 0.00556 -0.00886 -0.00317 -0.88911 D64 -3.07774 0.00034 -0.03953 -0.00616 -0.04633 -3.12407 D65 -3.04664 -0.00465 0.01230 -0.01005 0.00235 -3.04429 D66 1.19238 -0.00593 0.01722 -0.00302 0.01458 1.20697 D67 -0.99941 0.00289 -0.02787 -0.00033 -0.02858 -1.02800 D68 -0.48409 -0.00219 0.00572 -0.00764 -0.00174 -0.48583 D69 1.17903 -0.00256 -0.01412 -0.01823 -0.03192 1.14711 D70 0.48392 0.00220 -0.00572 0.00767 0.00177 0.48569 D71 -1.17920 0.00256 0.01412 0.01819 0.03188 -1.14732 D72 -1.90810 0.00004 0.00446 -0.00356 0.00146 -1.90664 D73 0.17141 -0.00061 0.01071 -0.00856 0.00220 0.17362 D74 2.23562 0.00729 -0.06645 0.00957 -0.05677 2.17885 D75 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D76 2.18463 -0.00719 0.02077 -0.02061 -0.00060 2.18402 D77 -2.00669 -0.00524 -0.02105 -0.00063 -0.02095 -2.02764 D78 -2.18464 0.00719 -0.02077 0.02063 0.00063 -2.18401 D79 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D80 2.09191 0.00194 -0.04182 0.01998 -0.02035 2.07156 D81 2.00650 0.00524 0.02111 0.00065 0.02103 2.02754 D82 -2.09200 -0.00195 0.04188 -0.01998 0.02040 -2.07160 D83 -0.00014 0.00000 0.00006 0.00000 0.00005 -0.00008 D84 1.89177 -0.00226 0.01243 0.02664 0.03934 1.93111 D85 -2.45295 0.00975 -0.03149 0.02925 -0.00228 -2.45524 D86 -0.28481 0.00176 -0.01964 0.01354 -0.00619 -0.29100 D87 -1.61415 0.00138 -0.01270 -0.00622 -0.02031 -1.63446 D88 -0.51749 0.00307 -0.01250 -0.00786 -0.02005 -0.53754 D89 2.59319 -0.00084 -0.00010 0.00085 -0.00010 2.59309 D90 -2.59334 0.00084 0.00010 -0.00079 0.00016 -2.59318 D91 0.51730 -0.00306 0.01251 0.00793 0.02012 0.53742 D92 1.61396 -0.00138 0.01270 0.00629 0.02038 1.63434 D93 0.28484 -0.00176 0.01964 -0.01355 0.00618 0.29103 D94 -1.89173 0.00227 -0.01242 -0.02664 -0.03933 -1.93106 D95 2.45296 -0.00976 0.03149 -0.02925 0.00229 2.45525 D96 1.90837 -0.00005 -0.00444 0.00347 -0.00153 1.90684 D97 -0.17149 0.00062 -0.01072 0.00857 -0.00220 -0.17369 D98 -2.23540 -0.00729 0.06642 -0.00959 0.05671 -2.17869 Item Value Threshold Converged? Maximum Force 0.040357 0.000450 NO RMS Force 0.008497 0.000300 NO Maximum Displacement 0.118803 0.001800 NO RMS Displacement 0.026348 0.001200 NO Predicted change in Energy=-1.310602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116613 0.671890 -0.644692 2 6 0 -2.116693 -0.671353 -0.644892 3 6 0 -0.887110 -1.317955 -0.052824 4 6 0 -0.641059 -0.797921 1.408995 5 6 0 -0.641103 0.797558 1.409259 6 6 0 -0.886825 1.318073 -0.052463 7 1 0 -0.947368 -2.406614 -0.134698 8 1 0 -2.784733 -1.288948 -1.251193 9 1 0 -2.784538 1.289722 -1.250877 10 1 0 -0.946923 2.406767 -0.133942 11 1 0 -1.409660 1.149967 2.074066 12 1 0 0.281281 1.231743 1.731498 13 1 0 -1.409387 -1.150564 2.073962 14 1 0 0.281405 -1.232233 1.730798 15 6 0 0.512452 -0.789468 -0.795258 16 8 0 1.702810 -1.105084 -0.190941 17 6 0 2.288594 -0.000198 0.353010 18 6 0 0.512438 0.789594 -0.794922 19 1 0 2.296081 -0.000449 1.475673 20 1 0 3.390688 -0.000210 0.210769 21 8 0 1.702877 1.104917 -0.190483 22 1 0 0.479614 1.112892 -1.855090 23 1 0 0.479547 -1.112487 -1.855515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343242 0.000000 3 C 2.412771 1.510136 0.000000 4 C 2.924933 2.532186 1.570953 0.000000 5 C 2.532121 2.924825 2.583332 1.595479 0.000000 6 C 1.510187 2.412750 2.636028 2.583349 1.570970 7 H 3.332328 2.153775 1.093395 2.250491 3.569919 8 H 2.158498 1.093299 2.244527 3.451528 4.003332 9 H 1.093299 2.158484 3.440283 4.003458 3.451502 10 H 2.153797 3.332305 3.726085 3.569906 2.250455 11 H 2.849559 3.348109 3.299600 2.197120 1.075566 12 H 3.421930 3.875472 3.324139 2.252610 1.069180 13 H 3.348519 2.849928 2.196363 1.075577 2.197106 14 H 3.875451 3.421894 2.134030 1.069170 2.252656 15 C 3.011680 2.636089 1.670115 2.487849 2.951142 16 O 4.236922 3.870761 2.602321 2.854446 3.416813 17 C 4.566504 4.566488 3.462121 3.214706 3.214840 18 C 2.635969 3.011512 2.636514 2.950934 2.487797 19 H 4.941645 4.941607 3.768930 3.044208 3.044384 20 H 5.613724 5.613719 4.483915 4.281014 4.281139 21 O 3.870701 4.236831 3.549266 3.416600 2.854450 22 H 2.898265 3.374747 3.320408 3.944789 3.465749 23 H 3.374928 2.898391 2.271490 3.465796 3.944982 6 7 8 9 10 6 C 0.000000 7 H 3.726086 0.000000 8 H 3.440286 2.423148 0.000000 9 H 2.244619 4.275974 2.578671 0.000000 10 H 1.093392 4.813381 4.275992 2.423255 0.000000 11 H 2.196303 4.212081 4.347008 3.600704 2.582435 12 H 2.134114 4.269650 4.964954 4.277519 2.523694 13 H 3.299837 2.582499 3.601024 4.347481 4.212282 14 H 3.323980 2.523714 4.277463 4.964942 4.269469 15 C 2.636560 2.276528 3.365826 3.924381 3.575337 16 O 3.549235 2.953064 4.614756 5.195657 4.399708 17 C 3.462013 4.062038 5.474760 5.474762 4.061917 18 C 1.669872 3.575287 3.924265 3.365721 2.276374 19 H 3.768898 4.347746 5.908528 5.908580 4.347715 20 H 4.483780 4.972813 6.475647 6.475628 4.972649 21 O 2.602123 4.399746 5.195608 4.614703 2.952872 22 H 2.271281 4.169286 4.097497 3.324309 2.582919 23 H 3.320480 2.583034 3.324435 4.097615 4.169386 11 12 13 14 15 11 H 0.000000 12 H 1.727230 0.000000 13 H 2.300531 2.941263 0.000000 14 H 2.941498 2.463976 1.727197 0.000000 15 C 3.960928 3.243953 3.472216 2.574953 0.000000 16 O 4.461276 3.343243 3.849366 2.393666 1.371774 17 C 4.238160 2.728959 4.237934 2.728556 2.257465 18 C 3.472093 2.575214 3.960823 3.243520 1.579062 19 H 3.926073 2.375535 3.925711 2.375142 2.993495 20 H 5.276186 3.674063 5.275939 3.673692 3.149486 21 O 3.849429 2.393958 4.461064 3.342779 2.317662 22 H 4.359931 3.594033 4.912128 4.289229 2.177910 23 H 4.912170 4.289684 4.360082 3.593778 1.108859 16 17 18 19 20 16 O 0.000000 17 C 1.363744 0.000000 18 C 2.317667 2.257488 0.000000 19 H 2.085615 1.122688 2.993519 0.000000 20 H 2.056952 1.111236 3.149528 1.672767 0.000000 21 O 2.210000 1.363718 1.371831 2.085617 2.056943 22 H 3.030679 3.063835 1.108853 3.953867 3.739134 23 H 2.065729 3.063891 2.178038 3.953890 3.739176 21 22 23 21 O 0.000000 22 H 2.065757 0.000000 23 H 3.030800 2.225379 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147743 0.671572 -0.560011 2 6 0 -2.147705 -0.671670 -0.559919 3 6 0 -0.892793 -1.318039 -0.023344 4 6 0 -0.581603 -0.797664 1.425885 5 6 0 -0.581785 0.797816 1.425807 6 6 0 -0.892739 1.317989 -0.023563 7 1 0 -0.956553 -2.406721 -0.102205 8 1 0 -2.842157 -1.289455 -1.135577 9 1 0 -2.842191 1.289216 -1.135825 10 1 0 -0.956526 2.406660 -0.102504 11 1 0 -1.319848 1.150305 2.124274 12 1 0 0.354057 1.232149 1.706342 13 1 0 -1.319363 -1.150226 2.124652 14 1 0 0.354382 -1.231827 1.706167 15 6 0 0.472085 -0.789596 -0.827795 16 8 0 1.688329 -1.104979 -0.277297 17 6 0 2.297771 0.000075 0.239650 18 6 0 0.471937 0.789466 -0.827798 19 1 0 2.355503 0.000070 1.360853 20 1 0 3.392393 0.000125 0.048220 21 8 0 1.688209 1.105021 -0.277318 22 1 0 0.391660 1.112528 -1.885503 23 1 0 0.391784 -1.112850 -1.885447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0420547 1.1494626 1.0478541 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 673.9218135764 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.64D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000034 -0.007084 -0.000012 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547752264 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 0.017774434 0.001609459 -0.014928853 2 6 0.017749486 -0.001613197 -0.014923982 3 6 0.028150156 0.014123364 0.007310393 4 6 -0.013226976 0.016190612 -0.017486896 5 6 -0.013196069 -0.016186592 -0.017501101 6 6 0.028094401 -0.014141918 0.007333554 7 1 0.003467816 -0.000529483 0.005228839 8 1 -0.004217483 0.004009109 0.007613454 9 1 -0.004215899 -0.004006316 0.007616691 10 1 0.003471746 0.000530055 0.005223180 11 1 -0.010052615 0.004426338 0.006939360 12 1 0.015168204 0.001814301 0.008613832 13 1 -0.010049914 -0.004429273 0.006932084 14 1 0.015177296 -0.001813243 0.008614420 15 6 -0.059752661 0.019644188 -0.023478116 16 8 0.006320688 -0.044019484 0.000618523 17 6 0.047122094 -0.000018266 0.042384466 18 6 -0.059678079 -0.019627069 -0.023518562 19 1 -0.019727469 0.000002833 -0.005374413 20 1 -0.005478505 0.000003999 -0.018256137 21 8 0.006297824 0.044021598 0.000620481 22 1 0.005402880 0.006489140 0.010207755 23 1 0.005398645 -0.006480155 0.010211026 ------------------------------------------------------------------- Cartesian Forces: Max 0.059752661 RMS 0.018643802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030374669 RMS 0.007149392 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.76D-02 DEPred=-1.31D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 2.4000D+00 1.4759D+00 Trust test= 1.34D+00 RLast= 4.92D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01009 0.01350 0.01725 0.02095 0.02109 Eigenvalues --- 0.02152 0.02356 0.02599 0.02680 0.03249 Eigenvalues --- 0.03504 0.03564 0.04004 0.04127 0.04366 Eigenvalues --- 0.04999 0.05032 0.05145 0.05417 0.05578 Eigenvalues --- 0.05871 0.06055 0.06292 0.06818 0.06825 Eigenvalues --- 0.07041 0.07125 0.07408 0.07795 0.07991 Eigenvalues --- 0.08090 0.08947 0.10415 0.11592 0.11783 Eigenvalues --- 0.14135 0.14244 0.15094 0.16356 0.18927 Eigenvalues --- 0.22143 0.24441 0.26344 0.27227 0.29806 Eigenvalues --- 0.30852 0.31322 0.32586 0.33039 0.33169 Eigenvalues --- 0.33922 0.34814 0.34861 0.35354 0.35356 Eigenvalues --- 0.35870 0.36800 0.37218 0.38726 0.39930 Eigenvalues --- 0.40596 0.45170 0.58048 RFO step: Lambda=-1.94976847D-02 EMin= 1.00898607D-02 Quartic linear search produced a step of 0.67477. Iteration 1 RMS(Cart)= 0.03085151 RMS(Int)= 0.00107634 Iteration 2 RMS(Cart)= 0.00089390 RMS(Int)= 0.00069342 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00069342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53836 -0.00868 0.01181 -0.00357 0.00782 2.54618 R2 2.85384 -0.01086 0.03074 -0.01065 0.01992 2.87376 R3 2.06604 -0.00391 -0.00107 -0.00602 -0.00709 2.05894 R4 2.85374 -0.01085 0.03074 -0.01061 0.01996 2.87370 R5 2.06604 -0.00391 -0.00107 -0.00602 -0.00709 2.05894 R6 2.96867 -0.00697 0.02235 -0.01028 0.01219 2.98086 R7 2.06622 -0.00006 0.00364 0.00049 0.00413 2.07035 R8 3.15606 -0.03037 -0.15046 -0.02380 -0.17418 2.98188 R9 3.01502 -0.01069 0.00783 -0.03009 -0.02295 2.99207 R10 2.03255 0.01292 0.00309 0.01605 0.01914 2.05169 R11 2.02044 0.01467 0.00736 0.01898 0.02684 2.04728 R12 2.96870 -0.00697 0.02235 -0.01029 0.01216 2.98087 R13 2.03252 0.01292 0.00309 0.01606 0.01916 2.05168 R14 2.02046 0.01467 0.00736 0.01898 0.02684 2.04729 R15 2.06621 -0.00005 0.00364 0.00048 0.00413 2.07034 R16 3.15560 -0.03035 -0.15012 -0.02363 -0.17367 2.98194 R17 4.48911 -0.00271 0.02008 -0.00745 0.01302 4.50213 R18 4.48837 -0.00271 0.02003 -0.00745 0.01297 4.50134 R19 2.59228 0.02746 0.00427 0.02897 0.03264 2.62491 R20 2.98399 0.00421 0.07880 0.00429 0.08393 3.06792 R21 2.09544 -0.00804 0.00988 -0.01208 -0.00220 2.09324 R22 2.57710 0.02859 0.01258 0.03361 0.04606 2.62316 R23 2.12157 0.00002 0.02325 0.00022 0.02286 2.14444 R24 2.09993 -0.00310 0.01103 -0.00656 0.00447 2.10440 R25 2.57705 0.02860 0.01258 0.03362 0.04607 2.62313 R26 2.59239 0.02743 0.00424 0.02893 0.03257 2.62495 R27 2.09543 -0.00803 0.00987 -0.01208 -0.00221 2.09322 A1 2.01306 0.00072 -0.00381 0.00107 -0.00351 2.00955 A2 2.17122 -0.00301 0.02174 -0.00442 0.01671 2.18793 A3 2.06363 0.00394 -0.01334 0.01565 0.00152 2.06516 A4 2.01315 0.00071 -0.00381 0.00104 -0.00354 2.00961 A5 2.17124 -0.00301 0.02174 -0.00443 0.01671 2.18795 A6 2.06356 0.00395 -0.01335 0.01567 0.00154 2.06510 A7 1.92902 -0.00103 -0.02708 0.01070 -0.01621 1.91281 A8 1.93060 0.00362 -0.02267 0.02226 -0.00232 1.92828 A9 1.95254 -0.00955 0.00891 -0.04578 -0.03642 1.91612 A10 1.99096 -0.00363 -0.01125 -0.01873 -0.03367 1.95729 A11 1.74940 0.01099 0.02156 0.03268 0.05388 1.80328 A12 1.90494 -0.00046 0.03993 -0.00378 0.03739 1.94233 A13 1.90835 0.00018 -0.00068 0.00529 0.00382 1.91217 A14 1.93358 0.00054 0.00287 -0.00453 -0.00166 1.93191 A15 1.85536 -0.00127 -0.01158 -0.00465 -0.01523 1.84013 A16 1.90471 0.00066 -0.00547 0.00602 0.00138 1.90609 A17 1.98908 -0.00096 0.00749 -0.00759 -0.00081 1.98827 A18 1.87241 0.00085 0.00756 0.00496 0.01215 1.88455 A19 1.90835 0.00018 -0.00070 0.00530 0.00381 1.91216 A20 1.90474 0.00065 -0.00547 0.00599 0.00136 1.90610 A21 1.98900 -0.00096 0.00748 -0.00756 -0.00080 1.98820 A22 1.93348 0.00055 0.00287 -0.00454 -0.00167 1.93181 A23 1.85544 -0.00127 -0.01157 -0.00463 -0.01520 1.84024 A24 1.87246 0.00085 0.00757 0.00494 0.01213 1.88459 A25 1.92889 -0.00102 -0.02706 0.01073 -0.01616 1.91273 A26 1.93057 0.00362 -0.02265 0.02228 -0.00227 1.92830 A27 1.95259 -0.00955 0.00884 -0.04578 -0.03650 1.91609 A28 1.99089 -0.00363 -0.01124 -0.01870 -0.03362 1.95727 A29 1.74952 0.01099 0.02151 0.03266 0.05381 1.80333 A30 1.90503 -0.00046 0.03996 -0.00383 0.03737 1.94240 A31 2.08128 -0.00001 -0.01150 0.00069 -0.00982 2.07146 A32 2.08156 -0.00001 -0.01150 0.00071 -0.00980 2.07176 A33 2.04714 -0.00805 0.00242 -0.02595 -0.02369 2.02345 A34 1.89266 0.00013 0.00550 0.00065 0.00587 1.89853 A35 1.88389 0.00221 0.02319 -0.00529 0.01780 1.90169 A36 1.80287 0.00551 -0.01076 0.00787 -0.00284 1.80003 A37 1.96054 -0.00363 0.00521 -0.01307 -0.00840 1.95214 A38 1.86660 0.00531 -0.03057 0.04448 0.01363 1.88024 A39 1.94126 -0.00473 0.00815 -0.00571 0.00217 1.94342 A40 1.98399 -0.00254 0.01362 -0.01456 -0.00162 1.98238 A41 1.95513 -0.00409 -0.00292 -0.02269 -0.02592 1.92922 A42 1.88925 -0.00110 0.00427 0.00191 0.00645 1.89570 A43 1.69248 0.01521 -0.02779 0.07562 0.04843 1.74091 A44 1.98403 -0.00253 0.01364 -0.01457 -0.00162 1.98242 A45 1.95515 -0.00410 -0.00293 -0.02270 -0.02594 1.92921 A46 1.89292 0.00011 0.00545 0.00053 0.00570 1.89862 A47 2.04710 -0.00805 0.00241 -0.02592 -0.02368 2.02343 A48 1.88391 0.00221 0.02320 -0.00528 0.01782 1.90173 A49 1.80281 0.00553 -0.01072 0.00789 -0.00279 1.80002 A50 1.86644 0.00531 -0.03055 0.04455 0.01371 1.88016 A51 1.96052 -0.00363 0.00522 -0.01307 -0.00840 1.95212 A52 1.09056 0.00013 0.00539 -0.00910 -0.00458 1.08598 A53 1.67289 0.00223 -0.03379 0.02577 -0.00797 1.66492 A54 1.67284 0.00223 -0.03382 0.02577 -0.00801 1.66484 A55 1.94125 -0.00473 0.00813 -0.00570 0.00216 1.94342 D1 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D2 -2.85340 -0.00731 -0.01468 -0.05172 -0.06709 -2.92049 D3 2.85337 0.00731 0.01464 0.05172 0.06706 2.92043 D4 -0.00009 0.00000 -0.00003 0.00002 0.00000 -0.00009 D5 -0.96614 -0.00005 -0.02782 0.01697 -0.01082 -0.97696 D6 3.09520 0.00274 0.02956 0.01647 0.04579 3.14099 D7 0.96734 0.00740 -0.01195 0.03735 0.02492 0.99226 D8 2.44497 -0.00571 -0.04805 -0.02807 -0.07565 2.36932 D9 0.22313 -0.00292 0.00933 -0.02858 -0.01904 0.20409 D10 -1.90473 0.00173 -0.03218 -0.00769 -0.03992 -1.94465 D11 0.96597 0.00005 0.02784 -0.01692 0.01088 0.97685 D12 -3.09516 -0.00274 -0.02964 -0.01648 -0.04587 -3.14103 D13 -0.96742 -0.00739 0.01187 -0.03731 -0.02495 -0.99237 D14 -2.44499 0.00571 0.04809 0.02807 0.07568 -2.36931 D15 -0.22293 0.00292 -0.00939 0.02851 0.01893 -0.20400 D16 1.90481 -0.00173 0.03212 0.00768 0.03985 1.94466 D17 -0.90727 0.00030 -0.02666 0.01321 -0.01358 -0.92086 D18 1.19262 0.00157 -0.03208 0.02124 -0.01046 1.18216 D19 -3.06185 0.00214 -0.02818 0.02216 -0.00552 -3.06737 D20 -3.09561 -0.00090 0.03901 -0.01084 0.02650 -3.06911 D21 -0.99572 0.00037 0.03358 -0.00280 0.02962 -0.96609 D22 1.03300 0.00094 0.03749 -0.00189 0.03456 1.06756 D23 1.15486 -0.00529 -0.01557 -0.01770 -0.03420 1.12066 D24 -3.02843 -0.00402 -0.02100 -0.00967 -0.03107 -3.05950 D25 -0.99971 -0.00345 -0.01709 -0.00875 -0.02614 -1.02585 D26 2.93370 0.00821 -0.01391 0.02647 0.01237 2.94607 D27 0.90188 0.00607 -0.00566 0.03216 0.02644 0.92831 D28 -1.11447 -0.00139 0.01521 -0.01765 -0.00251 -1.11698 D29 0.88897 0.00732 0.00210 0.01508 0.01791 0.90688 D30 -1.14285 0.00518 0.01035 0.02077 0.03197 -1.11088 D31 3.12399 -0.00228 0.03123 -0.02904 0.00302 3.12701 D32 -1.20709 0.00607 -0.00986 0.02136 0.01034 -1.19675 D33 3.04427 0.00393 -0.00160 0.02705 0.02441 3.06868 D34 1.02793 -0.00353 0.01927 -0.02276 -0.00454 1.02338 D35 -0.00025 0.00000 0.00003 0.00004 0.00008 -0.00017 D36 2.11713 0.00119 -0.00029 0.00148 0.00124 2.11837 D37 -2.07360 0.00211 0.01035 0.00709 0.01721 -2.05639 D38 -2.11771 -0.00118 0.00036 -0.00142 -0.00112 -2.11883 D39 -0.00034 0.00000 0.00003 0.00002 0.00005 -0.00029 D40 2.09212 0.00092 0.01068 0.00563 0.01602 2.10814 D41 2.07305 -0.00211 -0.01029 -0.00705 -0.01711 2.05594 D42 -2.09276 -0.00092 -0.01062 -0.00561 -0.01594 -2.10870 D43 -0.00030 0.00000 0.00003 0.00000 0.00003 -0.00027 D44 1.65131 -0.00320 -0.00616 -0.02745 -0.03379 1.61753 D45 -0.45192 -0.00197 -0.00192 -0.02629 -0.02768 -0.47960 D46 -2.56245 -0.00279 -0.00490 -0.03261 -0.03755 -2.60000 D47 0.90767 -0.00031 0.02661 -0.01329 0.01346 0.92113 D48 3.09580 0.00090 -0.03897 0.01083 -0.02647 3.06933 D49 -1.15453 0.00529 0.01563 0.01763 0.03419 -1.12035 D50 -1.19220 -0.00157 0.03203 -0.02128 0.01037 -1.18184 D51 0.99592 -0.00037 -0.03354 0.00283 -0.02956 0.96637 D52 3.02878 0.00402 0.02105 0.00963 0.03109 3.05987 D53 3.06221 -0.00214 0.02811 -0.02219 0.00543 3.06764 D54 -1.03285 -0.00094 -0.03747 0.00193 -0.03450 -1.06735 D55 1.00001 0.00345 0.01713 0.00873 0.02615 1.02616 D56 0.45221 0.00197 0.00186 0.02629 0.02762 0.47983 D57 -1.65103 0.00319 0.00612 0.02740 0.03370 -1.61733 D58 2.56277 0.00279 0.00484 0.03257 0.03747 2.60024 D59 -0.90184 -0.00607 0.00566 -0.03216 -0.02644 -0.92828 D60 -2.93376 -0.00821 0.01391 -0.02642 -0.01232 -2.94609 D61 1.11446 0.00139 -0.01522 0.01767 0.00253 1.11698 D62 1.14282 -0.00518 -0.01039 -0.02076 -0.03199 1.11082 D63 -0.88911 -0.00731 -0.00214 -0.01501 -0.01787 -0.90698 D64 -3.12407 0.00228 -0.03126 0.02908 -0.00302 -3.12710 D65 -3.04429 -0.00393 0.00159 -0.02703 -0.02440 -3.06870 D66 1.20697 -0.00607 0.00984 -0.02128 -0.01028 1.19668 D67 -1.02800 0.00353 -0.01929 0.02281 0.00457 -1.02343 D68 -0.48583 -0.00238 -0.00117 -0.02890 -0.02950 -0.51532 D69 1.14711 -0.00101 -0.02154 -0.01372 -0.03473 1.11238 D70 0.48569 0.00239 0.00119 0.02891 0.02953 0.51522 D71 -1.14732 0.00100 0.02151 0.01371 0.03470 -1.11262 D72 -1.90664 -0.00048 0.00099 -0.00345 -0.00231 -1.90895 D73 0.17362 -0.00083 0.00149 -0.01145 -0.00993 0.16369 D74 2.17885 0.00685 -0.03830 0.03919 0.00064 2.17949 D75 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D76 2.18402 -0.00625 -0.00041 -0.02571 -0.02644 2.15759 D77 -2.02764 -0.00541 -0.01414 -0.01734 -0.03132 -2.05896 D78 -2.18401 0.00624 0.00043 0.02568 0.02643 -2.15758 D79 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D80 2.07156 0.00083 -0.01373 0.00835 -0.00491 2.06665 D81 2.02754 0.00541 0.01419 0.01733 0.03137 2.05891 D82 -2.07160 -0.00083 0.01376 -0.00837 0.00492 -2.06668 D83 -0.00008 0.00000 0.00004 0.00000 0.00004 -0.00005 D84 1.93111 -0.00409 0.02655 -0.00892 0.01734 1.94845 D85 -2.45524 0.01077 -0.00154 0.06242 0.06039 -2.39484 D86 -0.29100 0.00204 -0.00418 0.01974 0.01551 -0.27549 D87 -1.63446 0.00266 -0.01370 0.01380 -0.00026 -1.63471 D88 -0.53754 0.00307 -0.01353 0.00786 -0.00582 -0.54336 D89 2.59309 -0.00020 -0.00006 0.00298 0.00281 2.59591 D90 -2.59318 0.00021 0.00011 -0.00296 -0.00275 -2.59593 D91 0.53742 -0.00307 0.01358 -0.00783 0.00591 0.54333 D92 1.63434 -0.00266 0.01375 -0.01376 0.00034 1.63468 D93 0.29103 -0.00204 0.00417 -0.01976 -0.01553 0.27550 D94 -1.93106 0.00409 -0.02654 0.00890 -0.01736 -1.94842 D95 2.45525 -0.01077 0.00154 -0.06243 -0.06040 2.39485 D96 1.90684 0.00047 -0.00103 0.00337 0.00219 1.90902 D97 -0.17369 0.00084 -0.00149 0.01149 0.00998 -0.16371 D98 -2.17869 -0.00686 0.03827 -0.03923 -0.00072 -2.17941 Item Value Threshold Converged? Maximum Force 0.030375 0.000450 NO RMS Force 0.007149 0.000300 NO Maximum Displacement 0.135068 0.001800 NO RMS Displacement 0.030765 0.001200 NO Predicted change in Energy=-1.550192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063287 0.673954 -0.678832 2 6 0 -2.063329 -0.673429 -0.679058 3 6 0 -0.834130 -1.319660 -0.059404 4 6 0 -0.645418 -0.791836 1.415040 5 6 0 -0.645471 0.791501 1.415322 6 6 0 -0.833967 1.319834 -0.058973 7 1 0 -0.913374 -2.411609 -0.100169 8 1 0 -2.749737 -1.303853 -1.243435 9 1 0 -2.749612 1.304589 -1.243069 10 1 0 -0.913053 2.411805 -0.099367 11 1 0 -1.445968 1.148615 2.055967 12 1 0 0.281996 1.230661 1.762680 13 1 0 -1.445710 -1.149222 2.055794 14 1 0 0.282141 -1.231119 1.761977 15 6 0 0.465311 -0.811672 -0.796496 16 8 0 1.672563 -1.127475 -0.186367 17 6 0 2.275506 -0.000224 0.354594 18 6 0 0.465403 0.811804 -0.796223 19 1 0 2.303247 -0.000436 1.489041 20 1 0 3.368098 -0.000258 0.139294 21 8 0 1.672717 1.127265 -0.185993 22 1 0 0.436015 1.149216 -1.850859 23 1 0 0.435835 -1.148813 -1.851226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.422604 1.520696 0.000000 4 C 2.922874 2.531747 1.577402 0.000000 5 C 2.531699 2.922802 2.582133 1.583337 0.000000 6 C 1.520728 2.422589 2.639494 2.582134 1.577407 7 H 3.343329 2.163049 1.095580 2.234127 3.553646 8 H 2.168343 1.089547 2.252050 3.428967 3.985905 9 H 1.089545 2.168329 3.457863 3.985998 3.428953 10 H 2.163087 3.343329 3.732514 3.553643 2.234115 11 H 2.843503 3.343851 3.307797 2.194771 1.085703 12 H 3.430926 3.884352 3.327141 2.251987 1.083380 13 H 3.344182 2.843809 2.208426 1.085706 2.194764 14 H 3.884312 3.430874 2.138067 1.083374 2.252027 15 C 2.935087 2.535138 1.577943 2.474875 2.948922 16 O 4.176630 3.795496 2.517253 2.837286 3.408982 17 C 4.510832 4.510779 3.403254 3.206710 3.206880 18 C 2.535163 2.934984 2.602849 2.948774 2.474952 19 H 4.921493 4.921439 3.739140 3.053918 3.054101 20 H 5.533880 5.533829 4.408970 4.285141 4.285308 21 O 3.795538 4.176560 3.505388 3.408813 2.837418 22 H 2.801076 3.307850 3.304228 3.950098 3.459120 23 H 3.307959 2.801034 2.202867 3.459051 3.950237 6 7 8 9 10 6 C 0.000000 7 H 3.732516 0.000000 8 H 3.457869 2.430311 0.000000 9 H 2.252113 4.299782 2.608442 0.000000 10 H 1.095576 4.823415 4.299816 2.430418 0.000000 11 H 2.208354 4.196162 4.312826 3.550697 2.554429 12 H 2.138164 4.262072 4.965068 4.269735 2.508079 13 H 3.307976 2.554443 3.550959 4.313218 4.196350 14 H 3.326998 2.508067 4.269669 4.965042 4.261923 15 C 2.602957 2.223836 3.283068 3.874754 3.574449 16 O 3.505459 2.888512 4.550301 5.156277 4.384003 17 C 3.403295 4.023747 5.431962 5.432023 4.023788 18 C 1.577972 3.574341 3.874678 3.283113 2.223905 19 H 3.739194 4.322730 5.890498 5.890577 4.322792 20 H 4.409003 4.919651 6.406185 6.406242 4.919681 21 O 2.517277 4.383933 5.156222 4.550369 2.888556 22 H 2.202912 4.191091 4.066390 3.246809 2.545946 23 H 3.304359 2.545825 3.246740 4.066462 4.191242 11 12 13 14 15 11 H 0.000000 12 H 1.754595 0.000000 13 H 2.297837 2.955457 0.000000 14 H 2.955660 2.461781 1.754566 0.000000 15 C 3.953765 3.279347 3.449855 2.599091 0.000000 16 O 4.464737 3.360546 3.840753 2.395842 1.389045 17 C 4.250161 2.733472 4.249908 2.733008 2.293526 18 C 3.449894 2.599436 3.953729 3.278949 1.623476 19 H 3.962112 2.382422 3.961767 2.382004 3.042991 20 H 5.307426 3.697915 5.307149 3.697465 3.155989 21 O 3.840968 2.396273 4.464593 3.360099 2.364323 22 H 4.336489 3.617737 4.907712 4.329232 2.226571 23 H 4.907699 4.329651 4.336475 3.617406 1.107694 16 17 18 19 20 16 O 0.000000 17 C 1.388119 0.000000 18 C 2.364310 2.293522 0.000000 19 H 2.115413 1.134786 3.042998 0.000000 20 H 2.061920 1.113603 3.155991 1.719222 0.000000 21 O 2.254740 1.388099 1.389066 2.115423 2.061901 22 H 3.079433 3.093374 1.107685 3.995395 3.725468 23 H 2.074055 3.093426 2.226639 3.995419 3.725521 21 22 23 21 O 0.000000 22 H 2.074052 0.000000 23 H 3.079514 2.298028 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101645 0.673594 -0.574769 2 6 0 -2.101548 -0.673789 -0.574688 3 6 0 -0.840927 -1.319753 -0.021443 4 6 0 -0.573773 -0.791570 1.440695 5 6 0 -0.573989 0.791767 1.440623 6 6 0 -0.841039 1.319741 -0.021616 7 1 0 -0.922114 -2.411720 -0.057669 8 1 0 -2.817057 -1.304412 -1.101446 9 1 0 -2.817206 1.304030 -1.101676 10 1 0 -0.922292 2.411695 -0.057973 11 1 0 -1.339157 1.148949 2.123037 12 1 0 0.370661 1.231101 1.737837 13 1 0 -1.338650 -1.148888 2.123370 14 1 0 0.371045 -1.230680 1.737682 15 6 0 0.417222 -0.811806 -0.827018 16 8 0 1.655381 -1.127347 -0.282185 17 6 0 2.286237 0.000089 0.225537 18 6 0 0.417146 0.811670 -0.827116 19 1 0 2.374545 0.000143 1.356882 20 1 0 3.365766 0.000115 -0.047826 21 8 0 1.655302 1.127393 -0.282328 22 1 0 0.331419 1.148835 -1.878752 23 1 0 0.331479 -1.149193 -1.878590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0091090 1.1803276 1.0704997 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 675.4775807639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000008 -0.002601 -0.000006 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.567050625 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 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 0.015122002 -0.004719356 -0.009181776 2 6 0.015101434 0.004718720 -0.009177095 3 6 0.005397632 0.011632276 0.013414757 4 6 -0.006654395 0.008363883 -0.013144627 5 6 -0.006637178 -0.008362580 -0.013155243 6 6 0.005392256 -0.011662027 0.013402452 7 1 0.003669183 0.000632941 0.002698525 8 1 -0.004885362 0.003879737 0.004891400 9 1 -0.004885897 -0.003876616 0.004893632 10 1 0.003672324 -0.000633583 0.002692883 11 1 -0.004067598 0.003203163 0.002083766 12 1 0.005501921 -0.001857887 0.007029693 13 1 -0.004069920 -0.003205404 0.002076725 14 1 0.005506320 0.001860989 0.007036425 15 6 -0.032259362 0.030057559 -0.019041598 16 8 0.007168766 -0.022016698 0.002709814 17 6 0.035046274 -0.000013191 0.025215042 18 6 -0.032249326 -0.030030716 -0.019049718 19 1 -0.017208121 0.000005433 -0.013930562 20 1 -0.008401389 0.000001479 -0.011135159 21 8 0.007155462 0.022015298 0.002712695 22 1 0.006290569 0.003228537 0.008478195 23 1 0.006294403 -0.003221957 0.008479773 ------------------------------------------------------------------- Cartesian Forces: Max 0.035046274 RMS 0.012522679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016870685 RMS 0.004349140 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.93D-02 DEPred=-1.55D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.4821D+00 1.2454D+00 Trust test= 1.24D+00 RLast= 4.15D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01014 0.01391 0.01745 0.02087 0.02127 Eigenvalues --- 0.02131 0.02335 0.02653 0.02689 0.03255 Eigenvalues --- 0.03563 0.03702 0.03949 0.04089 0.04402 Eigenvalues --- 0.05080 0.05167 0.05233 0.05357 0.05516 Eigenvalues --- 0.06018 0.06032 0.06363 0.06756 0.06761 Eigenvalues --- 0.07023 0.07232 0.07479 0.07788 0.07999 Eigenvalues --- 0.08255 0.09041 0.10132 0.11555 0.11801 Eigenvalues --- 0.13485 0.14049 0.15434 0.15920 0.18792 Eigenvalues --- 0.21548 0.24732 0.25407 0.27057 0.29845 Eigenvalues --- 0.30857 0.32270 0.32586 0.33038 0.33052 Eigenvalues --- 0.33731 0.34253 0.34861 0.34888 0.35356 Eigenvalues --- 0.35393 0.36800 0.36837 0.38799 0.39485 Eigenvalues --- 0.40500 0.42860 0.47884 RFO step: Lambda=-1.25784093D-02 EMin= 1.01361765D-02 Quartic linear search produced a step of 0.52386. Iteration 1 RMS(Cart)= 0.03055033 RMS(Int)= 0.00110272 Iteration 2 RMS(Cart)= 0.00102397 RMS(Int)= 0.00061473 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00061473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 -0.01453 0.00410 0.00069 0.00491 2.55110 R2 2.87376 -0.00905 0.01043 -0.02980 -0.01931 2.85444 R3 2.05894 -0.00170 -0.00372 -0.00248 -0.00619 2.05275 R4 2.87370 -0.00904 0.01045 -0.02978 -0.01927 2.85443 R5 2.05894 -0.00170 -0.00371 -0.00248 -0.00619 2.05275 R6 2.98086 -0.00955 0.00638 -0.03254 -0.02646 2.95440 R7 2.07035 -0.00100 0.00216 -0.00255 -0.00039 2.06995 R8 2.98188 -0.00909 -0.09125 0.08783 -0.00316 2.97872 R9 2.99207 -0.01032 -0.01202 -0.03380 -0.04710 2.94497 R10 2.05169 0.00528 0.01003 0.00996 0.01998 2.07167 R11 2.04728 0.00552 0.01406 0.01208 0.02615 2.07343 R12 2.98087 -0.00955 0.00637 -0.03254 -0.02647 2.95440 R13 2.05168 0.00528 0.01004 0.00996 0.02000 2.07168 R14 2.04729 0.00552 0.01406 0.01207 0.02614 2.07343 R15 2.07034 -0.00100 0.00216 -0.00255 -0.00039 2.06995 R16 2.98194 -0.00911 -0.09098 0.08721 -0.00351 2.97842 R17 4.50213 -0.00152 0.00682 -0.00174 0.00526 4.50738 R18 4.50134 -0.00152 0.00679 -0.00158 0.00539 4.50673 R19 2.62491 0.01687 0.01710 0.03017 0.04699 2.67190 R20 3.06792 -0.01325 0.04397 -0.06429 -0.02010 3.04782 R21 2.09324 -0.00726 -0.00115 -0.01821 -0.01936 2.07388 R22 2.62316 0.01011 0.02413 0.03053 0.05519 2.67835 R23 2.14444 -0.00762 0.01198 -0.02612 -0.01426 2.13018 R24 2.10440 -0.00609 0.00234 -0.01778 -0.01544 2.08897 R25 2.62313 0.01011 0.02414 0.03056 0.05522 2.67834 R26 2.62495 0.01686 0.01706 0.03015 0.04693 2.67189 R27 2.09322 -0.00726 -0.00116 -0.01820 -0.01935 2.07387 A1 2.00955 0.00026 -0.00184 -0.00127 -0.00429 2.00526 A2 2.18793 -0.00417 0.00876 -0.01930 -0.01221 2.17572 A3 2.06516 0.00478 0.00080 0.02996 0.02936 2.09451 A4 2.00961 0.00025 -0.00186 -0.00133 -0.00436 2.00525 A5 2.18795 -0.00417 0.00875 -0.01931 -0.01222 2.17573 A6 2.06510 0.00479 0.00081 0.03000 0.02940 2.09451 A7 1.91281 0.00057 -0.00849 0.01498 0.00837 1.92119 A8 1.92828 0.00225 -0.00121 0.02731 0.02557 1.95385 A9 1.91612 -0.00523 -0.01908 -0.03629 -0.05612 1.86000 A10 1.95729 -0.00274 -0.01764 -0.01228 -0.03135 1.92594 A11 1.80328 0.00607 0.02822 0.02500 0.05301 1.85628 A12 1.94233 -0.00090 0.01959 -0.02019 0.00078 1.94311 A13 1.91217 -0.00074 0.00200 0.00430 0.00556 1.91773 A14 1.93191 0.00038 -0.00087 -0.00820 -0.00903 1.92288 A15 1.84013 -0.00036 -0.00798 0.00685 -0.00049 1.83963 A16 1.90609 0.00100 0.00072 0.01255 0.01408 1.92016 A17 1.98827 -0.00041 -0.00042 -0.01523 -0.01634 1.97192 A18 1.88455 0.00012 0.00636 -0.00102 0.00527 1.88983 A19 1.91216 -0.00074 0.00200 0.00432 0.00557 1.91774 A20 1.90610 0.00099 0.00071 0.01252 0.01403 1.92013 A21 1.98820 -0.00040 -0.00042 -0.01517 -0.01627 1.97193 A22 1.93181 0.00038 -0.00088 -0.00817 -0.00901 1.92281 A23 1.84024 -0.00036 -0.00796 0.00681 -0.00052 1.83972 A24 1.88459 0.00011 0.00636 -0.00106 0.00523 1.88982 A25 1.91273 0.00057 -0.00846 0.01497 0.00838 1.92111 A26 1.92830 0.00225 -0.00119 0.02727 0.02555 1.95385 A27 1.91609 -0.00522 -0.01912 -0.03618 -0.05605 1.86004 A28 1.95727 -0.00274 -0.01761 -0.01231 -0.03134 1.92593 A29 1.80333 0.00607 0.02819 0.02508 0.05306 1.85639 A30 1.94240 -0.00091 0.01958 -0.02028 0.00067 1.94306 A31 2.07146 0.00020 -0.00514 0.00552 -0.00005 2.07141 A32 2.07176 0.00020 -0.00514 0.00552 -0.00005 2.07171 A33 2.02345 -0.00489 -0.01241 -0.02018 -0.03220 1.99125 A34 1.89853 -0.00031 0.00308 -0.00418 -0.00204 1.89649 A35 1.90169 0.00252 0.00932 0.00052 0.00904 1.91073 A36 1.80003 0.00422 -0.00149 0.01981 0.01823 1.81826 A37 1.95214 -0.00364 -0.00440 -0.02525 -0.03032 1.92182 A38 1.88024 0.00279 0.00714 0.03551 0.04273 1.92297 A39 1.94342 -0.00391 0.00114 -0.01990 -0.01867 1.92476 A40 1.98238 -0.00258 -0.00085 -0.02344 -0.02490 1.95748 A41 1.92922 -0.00271 -0.01358 -0.01090 -0.02475 1.90447 A42 1.89570 -0.00029 0.00338 0.00070 0.00402 1.89972 A43 1.74091 0.01136 0.02537 0.07167 0.09753 1.83844 A44 1.98242 -0.00259 -0.00085 -0.02347 -0.02492 1.95750 A45 1.92921 -0.00271 -0.01359 -0.01089 -0.02475 1.90446 A46 1.89862 -0.00032 0.00299 -0.00412 -0.00207 1.89655 A47 2.02343 -0.00489 -0.01240 -0.02017 -0.03219 1.99124 A48 1.90173 0.00252 0.00933 0.00046 0.00899 1.91072 A49 1.80002 0.00422 -0.00146 0.01980 0.01824 1.81827 A50 1.88016 0.00280 0.00718 0.03551 0.04278 1.92294 A51 1.95212 -0.00364 -0.00440 -0.02525 -0.03032 1.92180 A52 1.08598 -0.00150 -0.00240 -0.02055 -0.02413 1.06186 A53 1.66492 0.00444 -0.00417 0.06327 0.05921 1.72413 A54 1.66484 0.00444 -0.00419 0.06333 0.05925 1.72409 A55 1.94342 -0.00391 0.00113 -0.01989 -0.01866 1.92476 D1 0.00003 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 D2 -2.92049 -0.00529 -0.03515 -0.05378 -0.08748 -3.00797 D3 2.92043 0.00529 0.03513 0.05382 0.08750 3.00793 D4 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00003 D5 -0.97696 -0.00034 -0.00567 0.01688 0.01101 -0.96595 D6 3.14099 0.00120 0.02399 0.00352 0.02744 -3.11475 D7 0.99226 0.00439 0.01305 0.03539 0.04788 1.04014 D8 2.36932 -0.00408 -0.03963 -0.02664 -0.06676 2.30256 D9 0.20409 -0.00253 -0.00998 -0.03999 -0.05034 0.15375 D10 -1.94465 0.00065 -0.02091 -0.00813 -0.02989 -1.97454 D11 0.97685 0.00034 0.00570 -0.01683 -0.01093 0.96592 D12 -3.14103 -0.00120 -0.02403 -0.00340 -0.02736 3.11480 D13 -0.99237 -0.00438 -0.01307 -0.03519 -0.04770 -1.04007 D14 -2.36931 0.00408 0.03965 0.02659 0.06673 -2.30258 D15 -0.20400 0.00253 0.00992 0.04002 0.05031 -0.15370 D16 1.94466 -0.00065 0.02088 0.00823 0.02997 1.97463 D17 -0.92086 0.00020 -0.00712 0.01217 0.00455 -0.91631 D18 1.18216 0.00120 -0.00548 0.02535 0.01989 1.20205 D19 -3.06737 0.00133 -0.00289 0.02391 0.02135 -3.04603 D20 -3.06911 -0.00119 0.01388 -0.02510 -0.01234 -3.08145 D21 -0.96609 -0.00020 0.01552 -0.01192 0.00300 -0.96309 D22 1.06756 -0.00007 0.01810 -0.01336 0.00446 1.07202 D23 1.12066 -0.00241 -0.01792 -0.00993 -0.02864 1.09203 D24 -3.05950 -0.00141 -0.01628 0.00325 -0.01330 -3.07280 D25 -1.02585 -0.00129 -0.01369 0.00180 -0.01184 -1.03769 D26 2.94607 0.00567 0.00648 0.03960 0.04542 2.99149 D27 0.92831 0.00352 0.01385 0.02972 0.04323 0.97155 D28 -1.11698 -0.00105 -0.00132 -0.01069 -0.01236 -1.12934 D29 0.90688 0.00418 0.00938 0.02548 0.03517 0.94205 D30 -1.11088 0.00203 0.01675 0.01560 0.03299 -1.07789 D31 3.12701 -0.00254 0.00158 -0.02481 -0.02261 3.10441 D32 -1.19675 0.00429 0.00542 0.03544 0.04016 -1.15659 D33 3.06868 0.00214 0.01279 0.02556 0.03798 3.10665 D34 1.02338 -0.00243 -0.00238 -0.01485 -0.01762 1.00577 D35 -0.00017 0.00000 0.00004 -0.00004 0.00000 -0.00017 D36 2.11837 0.00063 0.00065 0.00047 0.00135 2.11972 D37 -2.05639 0.00123 0.00902 -0.00199 0.00716 -2.04923 D38 -2.11883 -0.00063 -0.00058 -0.00051 -0.00133 -2.12015 D39 -0.00029 0.00000 0.00003 -0.00001 0.00002 -0.00027 D40 2.10814 0.00060 0.00839 -0.00247 0.00583 2.11397 D41 2.05594 -0.00123 -0.00896 0.00192 -0.00717 2.04877 D42 -2.10870 -0.00059 -0.00835 0.00242 -0.00583 -2.11453 D43 -0.00027 0.00000 0.00002 -0.00004 -0.00002 -0.00029 D44 1.61753 -0.00357 -0.01770 -0.04246 -0.06037 1.55715 D45 -0.47960 -0.00217 -0.01450 -0.04361 -0.05757 -0.53717 D46 -2.60000 -0.00326 -0.01967 -0.04892 -0.06853 -2.66853 D47 0.92113 -0.00020 0.00705 -0.01215 -0.00458 0.91655 D48 3.06933 0.00119 -0.01386 0.02503 0.01229 3.08162 D49 -1.12035 0.00240 0.01791 0.00979 0.02849 -1.09186 D50 -1.18184 -0.00120 0.00543 -0.02532 -0.01989 -1.20173 D51 0.96637 0.00020 -0.01548 0.01187 -0.00302 0.96334 D52 3.05987 0.00141 0.01629 -0.00338 0.01318 3.07305 D53 3.06764 -0.00132 0.00284 -0.02382 -0.02130 3.04633 D54 -1.06735 0.00008 -0.01807 0.01336 -0.00443 -1.07178 D55 1.02616 0.00129 0.01370 -0.00188 0.01177 1.03793 D56 0.47983 0.00217 0.01447 0.04367 0.05760 0.53743 D57 -1.61733 0.00357 0.01766 0.04250 0.06036 -1.55696 D58 2.60024 0.00326 0.01963 0.04896 0.06853 2.66876 D59 -0.92828 -0.00352 -0.01385 -0.02972 -0.04324 -0.97152 D60 -2.94609 -0.00567 -0.00646 -0.03963 -0.04543 -2.99151 D61 1.11698 0.00105 0.00132 0.01070 0.01237 1.12936 D62 1.11082 -0.00203 -0.01676 -0.01553 -0.03292 1.07790 D63 -0.90698 -0.00417 -0.00936 -0.02544 -0.03511 -0.94209 D64 -3.12710 0.00254 -0.00158 0.02489 0.02269 -3.10441 D65 -3.06870 -0.00214 -0.01278 -0.02551 -0.03793 -3.10663 D66 1.19668 -0.00428 -0.00539 -0.03543 -0.04012 1.15657 D67 -1.02343 0.00243 0.00239 0.01491 0.01768 -1.00575 D68 -0.51532 -0.00221 -0.01545 -0.04782 -0.06280 -0.57812 D69 1.11238 0.00040 -0.01819 -0.01049 -0.02888 1.08350 D70 0.51522 0.00221 0.01547 0.04781 0.06280 0.57803 D71 -1.11262 -0.00040 0.01818 0.01058 0.02896 -1.08366 D72 -1.90895 -0.00053 -0.00121 0.00107 0.00088 -1.90807 D73 0.16369 -0.00064 -0.00520 -0.00131 -0.00661 0.15707 D74 2.17949 0.00332 0.00034 0.03979 0.03925 2.21874 D75 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D76 2.15759 -0.00351 -0.01385 -0.01459 -0.02857 2.12902 D77 -2.05896 -0.00437 -0.01641 -0.01805 -0.03436 -2.09332 D78 -2.15758 0.00351 0.01384 0.01455 0.02853 -2.12905 D79 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 D80 2.06665 -0.00086 -0.00257 -0.00347 -0.00581 2.06084 D81 2.05891 0.00437 0.01644 0.01801 0.03435 2.09326 D82 -2.06668 0.00086 0.00258 0.00346 0.00581 -2.06088 D83 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 D84 1.94845 -0.00419 0.00908 -0.04497 -0.03579 1.91266 D85 -2.39484 0.00666 0.03164 0.02323 0.05444 -2.34040 D86 -0.27549 0.00143 0.00813 0.00342 0.01176 -0.26373 D87 -1.63471 0.00286 -0.00013 0.02576 0.02473 -1.60998 D88 -0.54336 0.00186 -0.00305 0.01235 0.00920 -0.53416 D89 2.59591 0.00050 0.00147 0.00667 0.00774 2.60365 D90 -2.59593 -0.00050 -0.00144 -0.00675 -0.00779 -2.60371 D91 0.54333 -0.00186 0.00309 -0.01243 -0.00924 0.53409 D92 1.63468 -0.00286 0.00018 -0.02585 -0.02477 1.60991 D93 0.27550 -0.00144 -0.00814 -0.00342 -0.01177 0.26372 D94 -1.94842 0.00419 -0.00909 0.04496 0.03577 -1.91265 D95 2.39485 -0.00667 -0.03164 -0.02323 -0.05445 2.34040 D96 1.90902 0.00053 0.00114 -0.00100 -0.00087 1.90815 D97 -0.16371 0.00064 0.00523 0.00132 0.00664 -0.15707 D98 -2.17941 -0.00332 -0.00038 -0.03979 -0.03928 -2.21870 Item Value Threshold Converged? Maximum Force 0.016871 0.000450 NO RMS Force 0.004349 0.000300 NO Maximum Displacement 0.156156 0.001800 NO RMS Displacement 0.030592 0.001200 NO Predicted change in Energy=-1.044911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014861 0.675225 -0.705469 2 6 0 -2.014996 -0.674759 -0.705651 3 6 0 -0.819309 -1.310758 -0.036742 4 6 0 -0.677436 -0.779400 1.426733 5 6 0 -0.677429 0.779011 1.426964 6 6 0 -0.819052 1.310818 -0.036370 7 1 0 -0.881685 -2.404346 -0.040534 8 1 0 -2.729734 -1.292385 -1.241996 9 1 0 -2.729467 1.293124 -1.241671 10 1 0 -0.881238 2.404416 -0.039833 11 1 0 -1.500205 1.154154 2.046758 12 1 0 0.259961 1.207369 1.803378 13 1 0 -1.500036 -1.154747 2.046632 14 1 0 0.260063 -1.207872 1.802747 15 6 0 0.453697 -0.806323 -0.817529 16 8 0 1.680598 -1.152826 -0.206145 17 6 0 2.302052 -0.000198 0.336117 18 6 0 0.453773 0.806515 -0.817223 19 1 0 2.288452 -0.000422 1.463278 20 1 0 3.371578 -0.000189 0.056660 21 8 0 1.680696 1.152682 -0.205709 22 1 0 0.425250 1.185228 -1.846856 23 1 0 0.425105 -1.184677 -1.847298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349983 0.000000 3 C 2.412605 1.510497 0.000000 4 C 2.907047 2.519341 1.563402 0.000000 5 C 2.519279 2.906988 2.555328 1.558412 0.000000 6 C 1.510507 2.412620 2.621576 2.555335 1.563400 7 H 3.348131 2.172153 1.095373 2.198872 3.511273 8 H 2.161109 1.086268 2.258915 3.405465 3.952972 9 H 1.086267 2.161099 3.446848 3.953046 3.405405 10 H 2.172159 3.348140 3.715691 3.511273 2.198857 11 H 2.840599 3.344501 3.298542 2.190893 1.096284 12 H 3.428164 3.874669 3.300277 2.228863 1.097214 13 H 3.344832 2.840886 2.197311 1.096280 2.190912 14 H 3.874594 3.428143 2.135263 1.097214 2.228859 15 C 2.881201 2.474726 1.576270 2.513344 2.971612 16 O 4.153012 3.759717 2.510613 2.892415 3.458227 17 C 4.491863 4.491906 3.405802 3.267101 3.267173 18 C 2.474647 2.881222 2.590894 2.971548 2.513314 19 H 4.866052 4.866071 3.691236 3.066698 3.066803 20 H 5.481856 5.481910 4.392021 4.344972 4.345036 21 O 3.759637 4.153026 3.513846 3.458121 2.892404 22 H 2.741716 3.273637 3.324963 3.973923 3.478334 23 H 3.273597 2.741800 2.200586 3.478380 3.973971 6 7 8 9 10 6 C 0.000000 7 H 3.715694 0.000000 8 H 3.446869 2.468857 0.000000 9 H 2.258927 4.304453 2.585510 0.000000 10 H 1.095370 4.808762 4.304472 2.468874 0.000000 11 H 2.197256 4.171604 4.279392 3.513426 2.510008 12 H 2.135332 4.212820 4.945842 4.268063 2.476425 13 H 3.298734 2.510003 3.513712 4.279779 4.171797 14 H 3.300097 2.476453 4.268078 4.945781 4.212635 15 C 2.590827 2.222756 3.248178 3.836680 3.563104 16 O 3.513775 2.856400 4.532493 5.148171 4.386871 17 C 3.405701 4.007240 5.429462 5.429391 4.007099 18 C 1.576114 3.563190 3.836735 3.248071 2.222583 19 H 3.691188 4.253242 5.845500 5.845470 4.253177 20 H 4.391898 4.886682 6.370423 6.370328 4.886499 21 O 2.510463 4.386973 5.148218 4.532382 2.856196 22 H 2.200436 4.225626 4.056889 3.214052 2.541390 23 H 3.324888 2.541592 3.214188 4.056798 4.225524 11 12 13 14 15 11 H 0.000000 12 H 1.777710 0.000000 13 H 2.308901 2.955733 0.000000 14 H 2.955885 2.415242 1.777709 0.000000 15 C 3.983133 3.310837 3.484521 2.657928 0.000000 16 O 4.529375 3.409826 3.897620 2.461016 1.413910 17 C 4.326197 2.789481 4.326051 2.789122 2.323178 18 C 3.484433 2.658156 3.983162 3.310516 1.612838 19 H 4.003426 2.385205 4.003175 2.384856 3.036097 20 H 5.387696 3.767144 5.387542 3.766808 3.150887 21 O 3.897659 2.461281 4.529275 3.409445 2.391141 22 H 4.343797 3.654041 4.933706 4.367358 2.242008 23 H 4.933622 4.367676 4.343933 3.653848 1.097449 16 17 18 19 20 16 O 0.000000 17 C 1.417323 0.000000 18 C 2.391136 2.323169 0.000000 19 H 2.117663 1.127242 3.036095 0.000000 20 H 2.063262 1.105433 3.150877 1.775313 0.000000 21 O 2.305509 1.417319 1.413903 2.117671 2.063257 22 H 3.119988 3.113357 1.097443 3.979230 3.702625 23 H 2.066558 3.113394 2.242035 3.979251 3.702671 21 22 23 21 O 0.000000 22 H 2.066535 0.000000 23 H 3.120028 2.369904 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049059 0.675008 -0.633117 2 6 0 -2.049116 -0.674975 -0.633089 3 6 0 -0.830017 -1.310802 -0.007692 4 6 0 -0.635429 -0.779212 1.449626 5 6 0 -0.635512 0.779200 1.449620 6 6 0 -0.829911 1.310773 -0.007726 7 1 0 -0.892420 -2.404395 -0.009063 8 1 0 -2.782714 -1.292725 -1.143185 9 1 0 -2.782598 1.292785 -1.143261 10 1 0 -0.892250 2.404367 -0.009108 11 1 0 -1.435397 1.154390 2.098661 12 1 0 0.314831 1.207670 1.791878 13 1 0 -1.435087 -1.154510 2.098878 14 1 0 0.315062 -1.207572 1.791610 15 6 0 0.413936 -0.806415 -0.834009 16 8 0 1.662134 -1.152754 -0.267270 17 6 0 2.302689 -0.000007 0.252026 18 6 0 0.413922 0.806423 -0.833950 19 1 0 2.329795 -0.000057 1.378942 20 1 0 3.361428 0.000021 -0.065866 21 8 0 1.662103 1.152755 -0.267187 22 1 0 0.348218 1.184976 -1.861940 23 1 0 0.348206 -1.184928 -1.862017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9825097 1.1798585 1.0750611 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 674.0689813782 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000039 0.009056 0.000020 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578713488 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0097 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 0.004685635 -0.010137118 -0.003977091 2 6 0.004690183 0.010138464 -0.003969293 3 6 0.005419100 0.007074574 0.003079467 4 6 0.000491291 -0.001221867 -0.005082706 5 6 0.000485410 0.001222707 -0.005074565 6 6 0.005377222 -0.007063046 0.003099737 7 1 0.002568342 0.000729923 -0.000770702 8 1 -0.003751077 0.001653922 0.002107621 9 1 -0.003752614 -0.001651612 0.002107989 10 1 0.002562556 -0.000727311 -0.000768709 11 1 0.001704881 0.001286313 -0.001446706 12 1 -0.002778802 -0.003405234 0.004443941 13 1 0.001701215 -0.001285896 -0.001448758 14 1 -0.002780591 0.003403912 0.004450925 15 6 -0.014622093 0.020975910 0.001417181 16 8 0.003879614 0.001459878 0.002476412 17 6 0.011108062 -0.000002210 0.006957193 18 6 -0.014593249 -0.020992863 0.001379956 19 1 -0.008624667 0.000004250 -0.013855882 20 1 -0.004925942 0.000000245 -0.003079303 21 8 0.003889277 -0.001462241 0.002481546 22 1 0.003634129 0.001683457 0.002732975 23 1 0.003632119 -0.001684159 0.002738773 ------------------------------------------------------------------- Cartesian Forces: Max 0.020992863 RMS 0.006067134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016128056 RMS 0.002516020 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.17D-02 DEPred=-1.04D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.4821D+00 1.2692D+00 Trust test= 1.12D+00 RLast= 4.23D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01024 0.01381 0.01767 0.02036 0.02086 Eigenvalues --- 0.02113 0.02278 0.02652 0.02749 0.03175 Eigenvalues --- 0.03567 0.03859 0.03936 0.04015 0.04418 Eigenvalues --- 0.05082 0.05203 0.05217 0.05473 0.05525 Eigenvalues --- 0.05880 0.06029 0.06416 0.06617 0.06699 Eigenvalues --- 0.06978 0.07273 0.07486 0.07749 0.07967 Eigenvalues --- 0.08686 0.08953 0.10370 0.10896 0.11796 Eigenvalues --- 0.13463 0.14124 0.15700 0.15779 0.18618 Eigenvalues --- 0.21190 0.24795 0.24957 0.26898 0.29996 Eigenvalues --- 0.30971 0.31480 0.32586 0.33104 0.33112 Eigenvalues --- 0.33867 0.34861 0.34862 0.35356 0.35375 Eigenvalues --- 0.36446 0.36800 0.37166 0.38851 0.38872 Eigenvalues --- 0.40379 0.41045 0.47076 RFO step: Lambda=-7.79334918D-03 EMin= 1.02365889D-02 Quartic linear search produced a step of 0.40645. Iteration 1 RMS(Cart)= 0.02784962 RMS(Int)= 0.00092034 Iteration 2 RMS(Cart)= 0.00073297 RMS(Int)= 0.00058909 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00058909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55110 -0.01384 0.00200 -0.03859 -0.03614 2.51496 R2 2.85444 -0.00078 -0.00785 0.00979 0.00212 2.85657 R3 2.05275 0.00049 -0.00252 0.00310 0.00058 2.05333 R4 2.85443 -0.00077 -0.00783 0.00981 0.00216 2.85659 R5 2.05275 0.00049 -0.00252 0.00309 0.00057 2.05332 R6 2.95440 -0.00604 -0.01075 -0.01165 -0.02264 2.93176 R7 2.06995 -0.00087 -0.00016 -0.00255 -0.00271 2.06724 R8 2.97872 -0.00793 -0.00128 -0.12713 -0.12862 2.85010 R9 2.94497 -0.00418 -0.01914 -0.00741 -0.02794 2.91703 R10 2.07167 -0.00166 0.00812 -0.01297 -0.00485 2.06682 R11 2.07343 -0.00299 0.01063 -0.01629 -0.00575 2.06768 R12 2.95440 -0.00604 -0.01076 -0.01165 -0.02265 2.93175 R13 2.07168 -0.00166 0.00813 -0.01298 -0.00485 2.06683 R14 2.07343 -0.00298 0.01063 -0.01628 -0.00574 2.06769 R15 2.06995 -0.00087 -0.00016 -0.00255 -0.00270 2.06725 R16 2.97842 -0.00789 -0.00143 -0.12632 -0.12795 2.85048 R17 4.50738 -0.00163 0.00214 0.00537 0.00814 4.51552 R18 4.50673 -0.00164 0.00219 0.00521 0.00803 4.51476 R19 2.67190 0.00394 0.01910 0.00391 0.02271 2.69461 R20 3.04782 -0.01613 -0.00817 -0.03901 -0.04738 3.00045 R21 2.07388 -0.00208 -0.00787 -0.00345 -0.01132 2.06256 R22 2.67835 -0.00516 0.02243 -0.02701 -0.00440 2.67395 R23 2.13018 -0.00928 -0.00579 -0.03579 -0.04143 2.08875 R24 2.08897 -0.00399 -0.00628 -0.01406 -0.02033 2.06863 R25 2.67834 -0.00517 0.02244 -0.02702 -0.00440 2.67395 R26 2.67189 0.00394 0.01908 0.00393 0.02271 2.69460 R27 2.07387 -0.00208 -0.00787 -0.00343 -0.01130 2.06257 A1 2.00526 -0.00031 -0.00175 -0.00920 -0.01170 1.99355 A2 2.17572 -0.00262 -0.00496 -0.00950 -0.01590 2.15982 A3 2.09451 0.00307 0.01193 0.02287 0.03356 2.12807 A4 2.00525 -0.00031 -0.00177 -0.00913 -0.01166 1.99359 A5 2.17573 -0.00262 -0.00497 -0.00953 -0.01593 2.15980 A6 2.09451 0.00306 0.01195 0.02285 0.03355 2.12806 A7 1.92119 0.00101 0.00340 -0.01334 -0.00939 1.91179 A8 1.95385 0.00043 0.01039 -0.00420 0.00597 1.95982 A9 1.86000 -0.00102 -0.02281 0.01696 -0.00606 1.85394 A10 1.92594 -0.00100 -0.01274 -0.00549 -0.01846 1.90748 A11 1.85628 0.00096 0.02155 0.01249 0.03396 1.89024 A12 1.94311 -0.00033 0.00032 -0.00510 -0.00429 1.93882 A13 1.91773 -0.00140 0.00226 -0.01123 -0.00935 1.90837 A14 1.92288 0.00027 -0.00367 -0.00848 -0.01228 1.91060 A15 1.83963 0.00047 -0.00020 0.02280 0.02357 1.86320 A16 1.92016 0.00134 0.00572 0.01799 0.02428 1.94444 A17 1.97192 0.00021 -0.00664 -0.01080 -0.01857 1.95335 A18 1.88983 -0.00091 0.00214 -0.01066 -0.00808 1.88174 A19 1.91774 -0.00141 0.00226 -0.01125 -0.00937 1.90837 A20 1.92013 0.00134 0.00570 0.01803 0.02431 1.94444 A21 1.97193 0.00020 -0.00661 -0.01084 -0.01859 1.95334 A22 1.92281 0.00026 -0.00366 -0.00847 -0.01226 1.91055 A23 1.83972 0.00047 -0.00021 0.02279 0.02354 1.86326 A24 1.88982 -0.00091 0.00213 -0.01063 -0.00808 1.88175 A25 1.92111 0.00102 0.00341 -0.01330 -0.00934 1.91176 A26 1.95385 0.00043 0.01038 -0.00418 0.00598 1.95983 A27 1.86004 -0.00103 -0.02278 0.01684 -0.00615 1.85389 A28 1.92593 -0.00100 -0.01274 -0.00546 -0.01844 1.90749 A29 1.85639 0.00096 0.02157 0.01237 0.03386 1.89025 A30 1.94306 -0.00032 0.00027 -0.00496 -0.00420 1.93887 A31 2.07141 -0.00047 -0.00002 -0.01092 -0.01309 2.05832 A32 2.07171 -0.00047 -0.00002 -0.01092 -0.01309 2.05862 A33 1.99125 -0.00026 -0.01309 0.01669 0.00340 1.99466 A34 1.89649 0.00091 -0.00083 0.00755 0.00644 1.90293 A35 1.91073 0.00017 0.00367 0.02111 0.02441 1.93514 A36 1.81826 0.00078 0.00741 -0.00127 0.00594 1.82420 A37 1.92182 -0.00210 -0.01233 -0.03496 -0.04736 1.87446 A38 1.92297 0.00062 0.01737 -0.01071 0.00645 1.92942 A39 1.92476 -0.00016 -0.00759 0.00322 -0.00400 1.92075 A40 1.95748 -0.00094 -0.01012 -0.01830 -0.02922 1.92826 A41 1.90447 -0.00054 -0.01006 0.00655 -0.00339 1.90108 A42 1.89972 -0.00111 0.00163 0.00018 0.00126 1.90098 A43 1.83844 0.00422 0.03964 0.02520 0.06535 1.90379 A44 1.95750 -0.00093 -0.01013 -0.01831 -0.02923 1.92826 A45 1.90446 -0.00055 -0.01006 0.00655 -0.00339 1.90108 A46 1.89655 0.00090 -0.00084 0.00744 0.00632 1.90287 A47 1.99124 -0.00026 -0.01308 0.01670 0.00342 1.99466 A48 1.91072 0.00017 0.00365 0.02115 0.02444 1.93516 A49 1.81827 0.00079 0.00742 -0.00127 0.00595 1.82422 A50 1.92294 0.00062 0.01739 -0.01069 0.00649 1.92943 A51 1.92180 -0.00210 -0.01232 -0.03493 -0.04732 1.87448 A52 1.06186 -0.00105 -0.00981 -0.01718 -0.02855 1.03331 A53 1.72413 0.00212 0.02407 0.02909 0.05373 1.77786 A54 1.72409 0.00212 0.02408 0.02903 0.05369 1.77778 A55 1.92476 -0.00016 -0.00758 0.00321 -0.00401 1.92075 D1 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D2 -3.00797 -0.00141 -0.03556 -0.03786 -0.07118 -3.07915 D3 3.00793 0.00141 0.03556 0.03784 0.07117 3.07910 D4 -0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00005 D5 -0.96595 -0.00129 0.00448 -0.03300 -0.02847 -0.99442 D6 -3.11475 -0.00104 0.01115 -0.01349 -0.00237 -3.11713 D7 1.04014 -0.00022 0.01946 -0.01598 0.00329 1.04343 D8 2.30256 -0.00218 -0.02714 -0.06636 -0.09417 2.20839 D9 0.15375 -0.00192 -0.02046 -0.04685 -0.06807 0.08569 D10 -1.97454 -0.00110 -0.01215 -0.04933 -0.06240 -2.03694 D11 0.96592 0.00130 -0.00444 0.03296 0.02846 0.99438 D12 3.11480 0.00104 -0.01112 0.01337 0.00229 3.11708 D13 -1.04007 0.00021 -0.01939 0.01575 -0.00345 -1.04352 D14 -2.30258 0.00218 0.02712 0.06639 0.09418 -2.20839 D15 -0.15370 0.00192 0.02045 0.04680 0.06801 -0.08569 D16 1.97463 0.00110 0.01218 0.04918 0.06227 2.03690 D17 -0.91631 -0.00069 0.00185 -0.02998 -0.02834 -0.94465 D18 1.20205 0.00023 0.00808 -0.02036 -0.01211 1.18994 D19 -3.04603 -0.00045 0.00868 -0.02452 -0.01490 -3.06092 D20 -3.08145 -0.00125 -0.00502 -0.01158 -0.01709 -3.09854 D21 -0.96309 -0.00032 0.00122 -0.00195 -0.00086 -0.96395 D22 1.07202 -0.00100 0.00181 -0.00611 -0.00364 1.06838 D23 1.09203 -0.00087 -0.01164 -0.00992 -0.02181 1.07021 D24 -3.07280 0.00006 -0.00540 -0.00029 -0.00559 -3.07839 D25 -1.03769 -0.00062 -0.00481 -0.00446 -0.00837 -1.04606 D26 2.99149 0.00189 0.01846 0.00955 0.02786 3.01936 D27 0.97155 0.00047 0.01757 -0.00370 0.01409 0.98564 D28 -1.12934 -0.00094 -0.00502 -0.00789 -0.01312 -1.14246 D29 0.94205 0.00075 0.01429 0.01059 0.02502 0.96707 D30 -1.07789 -0.00067 0.01341 -0.00266 0.01125 -1.06665 D31 3.10441 -0.00207 -0.00919 -0.00685 -0.01596 3.08844 D32 -1.15659 0.00155 0.01632 0.01236 0.02872 -1.12787 D33 3.10665 0.00013 0.01544 -0.00089 0.01494 3.12160 D34 1.00577 -0.00127 -0.00716 -0.00508 -0.01227 0.99350 D35 -0.00017 0.00000 0.00000 0.00006 0.00006 -0.00011 D36 2.11972 0.00029 0.00055 -0.00612 -0.00571 2.11400 D37 -2.04923 0.00022 0.00291 -0.01424 -0.01165 -2.06088 D38 -2.12015 -0.00028 -0.00054 0.00627 0.00587 -2.11429 D39 -0.00027 0.00000 0.00001 0.00009 0.00010 -0.00018 D40 2.11397 -0.00007 0.00237 -0.00803 -0.00584 2.10813 D41 2.04877 -0.00022 -0.00292 0.01442 0.01182 2.06059 D42 -2.11453 0.00007 -0.00237 0.00824 0.00605 -2.10849 D43 -0.00029 0.00000 -0.00001 0.00012 0.00011 -0.00018 D44 1.55715 -0.00286 -0.02454 -0.06142 -0.08578 1.47137 D45 -0.53717 -0.00156 -0.02340 -0.05639 -0.07890 -0.61606 D46 -2.66853 -0.00275 -0.02786 -0.06460 -0.09184 -2.76037 D47 0.91655 0.00069 -0.00186 0.02995 0.02829 0.94484 D48 3.08162 0.00125 0.00500 0.01162 0.01710 3.09873 D49 -1.09186 0.00088 0.01158 0.01007 0.02190 -1.06995 D50 -1.20173 -0.00024 -0.00809 0.02027 0.01202 -1.18971 D51 0.96334 0.00032 -0.00123 0.00194 0.00083 0.96418 D52 3.07305 -0.00005 0.00536 0.00039 0.00563 3.07868 D53 3.04633 0.00044 -0.00866 0.02440 0.01480 3.06113 D54 -1.07178 0.00100 -0.00180 0.00607 0.00361 -1.06817 D55 1.03793 0.00063 0.00478 0.00453 0.00841 1.04634 D56 0.53743 0.00155 0.02341 0.05617 0.07868 0.61612 D57 -1.55696 0.00286 0.02454 0.06125 0.08561 -1.47135 D58 2.66876 0.00275 0.02785 0.06441 0.09166 2.76042 D59 -0.97152 -0.00047 -0.01757 0.00368 -0.01411 -0.98563 D60 -2.99151 -0.00189 -0.01846 -0.00951 -0.02782 -3.01934 D61 1.12936 0.00093 0.00503 0.00785 0.01309 1.14244 D62 1.07790 0.00067 -0.01338 0.00258 -0.01131 1.06659 D63 -0.94209 -0.00075 -0.01427 -0.01061 -0.02502 -0.96711 D64 -3.10441 0.00207 0.00922 0.00674 0.01589 -3.08852 D65 -3.10663 -0.00014 -0.01542 0.00084 -0.01498 -3.12160 D66 1.15657 -0.00155 -0.01631 -0.01235 -0.02869 1.12787 D67 -1.00575 0.00127 0.00719 0.00500 0.01222 -0.99353 D68 -0.57812 -0.00145 -0.02552 -0.06129 -0.08624 -0.66436 D69 1.08350 -0.00028 -0.01174 -0.04559 -0.05753 1.02597 D70 0.57803 0.00145 0.02553 0.06138 0.08633 0.66435 D71 -1.08366 0.00028 0.01177 0.04558 0.05754 -1.02612 D72 -1.90807 -0.00166 0.00036 -0.02519 -0.02423 -1.93231 D73 0.15707 -0.00020 -0.00269 -0.00801 -0.01066 0.14642 D74 2.21874 -0.00005 0.01595 -0.03809 -0.02229 2.19644 D75 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D76 2.12902 0.00059 -0.01161 0.02269 0.01069 2.13971 D77 -2.09332 -0.00114 -0.01397 -0.02402 -0.03822 -2.13154 D78 -2.12905 -0.00059 0.01160 -0.02266 -0.01068 -2.13973 D79 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 D80 2.06084 -0.00173 -0.00236 -0.04671 -0.04892 2.01192 D81 2.09326 0.00114 0.01396 0.02409 0.03829 2.13155 D82 -2.06088 0.00173 0.00236 0.04674 0.04895 -2.01192 D83 -0.00003 0.00000 0.00001 0.00004 0.00004 0.00001 D84 1.91266 -0.00207 -0.01455 -0.02260 -0.03707 1.87558 D85 -2.34040 0.00223 0.02213 0.00172 0.02364 -2.31676 D86 -0.26373 0.00060 0.00478 0.01355 0.01832 -0.24541 D87 -1.60998 0.00177 0.01005 0.01968 0.02852 -1.58146 D88 -0.53416 0.00109 0.00374 0.00758 0.01089 -0.52327 D89 2.60365 0.00034 0.00315 0.00611 0.00887 2.61252 D90 -2.60371 -0.00034 -0.00317 -0.00599 -0.00877 -2.61248 D91 0.53409 -0.00109 -0.00376 -0.00745 -0.01078 0.52331 D92 1.60991 -0.00176 -0.01007 -0.01956 -0.02841 1.58150 D93 0.26372 -0.00060 -0.00478 -0.01356 -0.01833 0.24539 D94 -1.91265 0.00207 0.01454 0.02259 0.03705 -1.87560 D95 2.34040 -0.00223 -0.02213 -0.00173 -0.02365 2.31675 D96 1.90815 0.00166 -0.00035 0.02508 0.02412 1.93228 D97 -0.15707 0.00020 0.00270 0.00803 0.01068 -0.14639 D98 -2.21870 0.00005 -0.01597 0.03806 0.02226 -2.19644 Item Value Threshold Converged? Maximum Force 0.016128 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.111917 0.001800 NO RMS Displacement 0.027961 0.001200 NO Predicted change in Energy=-5.375866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984678 0.665686 -0.717838 2 6 0 -1.984712 -0.665172 -0.718068 3 6 0 -0.784063 -1.285554 -0.040847 4 6 0 -0.689476 -0.771980 1.420043 5 6 0 -0.689529 0.771644 1.420318 6 6 0 -0.783992 1.285725 -0.040394 7 1 0 -0.828333 -2.378589 -0.037513 8 1 0 -2.742393 -1.268693 -1.210325 9 1 0 -2.742297 1.269434 -1.209919 10 1 0 -0.828144 2.378766 -0.036698 11 1 0 -1.525388 1.170729 2.001942 12 1 0 0.235067 1.180038 1.839309 13 1 0 -1.525204 -1.171330 2.001670 14 1 0 0.235216 -1.180471 1.838719 15 6 0 0.425920 -0.793810 -0.795049 16 8 0 1.672182 -1.151496 -0.201618 17 6 0 2.310598 -0.000245 0.317277 18 6 0 0.426078 0.793957 -0.794840 19 1 0 2.270279 -0.000395 1.421858 20 1 0 3.357503 -0.000294 -0.002564 21 8 0 1.672390 1.151262 -0.201299 22 1 0 0.429487 1.177186 -1.816807 23 1 0 0.429265 -1.176761 -1.817116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330858 0.000000 3 C 2.388960 1.511641 0.000000 4 C 2.883568 2.502111 1.551420 0.000000 5 C 2.502070 2.883511 2.525075 1.543624 0.000000 6 C 1.511630 2.388926 2.571279 2.525066 1.551413 7 H 3.326799 2.176274 1.093936 2.173693 3.473976 8 H 2.135064 1.086571 2.281013 3.373430 3.911204 9 H 1.086573 2.135077 3.424817 3.911284 3.373396 10 H 2.176274 3.326781 3.664588 3.473978 2.173696 11 H 2.804143 3.313603 3.279616 2.193508 1.093717 12 H 3.425030 3.856474 3.263856 2.200213 1.094174 13 H 3.313830 2.804339 2.175825 1.093715 2.193507 14 H 3.856450 3.425021 2.140733 1.094171 2.200219 15 C 2.819055 2.415288 1.508208 2.480165 2.933040 16 O 4.115977 3.725065 2.465149 2.889853 3.450627 17 C 4.468146 4.468082 3.370044 3.288178 3.288354 18 C 2.415394 2.819017 2.521371 2.932972 2.480323 19 H 4.809015 4.808966 3.622174 3.058675 3.058840 20 H 5.430842 5.430770 4.336580 4.358595 4.358778 21 O 3.725150 4.115929 3.463810 3.450510 2.890053 22 H 2.701400 3.229531 3.269836 3.940625 3.449005 23 H 3.229574 2.701280 2.153864 3.448858 3.940680 6 7 8 9 10 6 C 0.000000 7 H 3.664583 0.000000 8 H 3.424781 2.504194 0.000000 9 H 2.281011 4.283208 2.538127 0.000000 10 H 1.093939 4.757355 4.283189 2.504206 0.000000 11 H 2.175782 4.152460 4.213139 3.436082 2.470133 12 H 2.140780 4.161383 4.915468 4.262685 2.467138 13 H 3.279716 2.470095 3.436269 4.213425 4.152592 14 H 3.263736 2.467157 4.262700 4.915466 4.161261 15 C 2.521479 2.158364 3.230507 3.803510 3.494712 16 O 3.463933 2.790209 4.529868 5.134705 4.329154 17 C 3.370184 3.954148 5.429111 5.429195 3.954326 18 C 1.508408 3.494587 3.803467 3.230629 2.158580 19 H 3.622272 4.169768 5.802055 5.802123 4.169894 20 H 4.336734 4.814429 6.346357 6.346453 4.814637 21 O 2.465316 4.329006 5.134650 4.529982 2.790434 22 H 2.154056 4.170316 4.051046 3.230640 2.488818 23 H 3.269949 2.488560 3.230490 4.051094 4.170460 11 12 13 14 15 11 H 0.000000 12 H 1.767976 0.000000 13 H 2.342060 2.941742 0.000000 14 H 2.941855 2.360509 1.767970 0.000000 15 C 3.935756 3.297324 3.430896 2.668821 0.000000 16 O 4.524695 3.415660 3.883060 2.495734 1.425928 17 C 4.350180 2.831515 4.349943 2.831065 2.327881 18 C 3.431059 2.669136 3.935775 3.297033 1.587767 19 H 4.014364 2.389513 4.014096 2.389107 2.990961 20 H 5.406659 3.812517 5.406395 3.812061 3.138770 21 O 3.883353 2.496158 4.524612 3.415277 2.385274 22 H 4.290037 3.661283 4.890513 4.354211 2.220096 23 H 4.890458 4.354498 4.289884 3.660982 1.091459 16 17 18 19 20 16 O 0.000000 17 C 1.414993 0.000000 18 C 2.385263 2.327870 0.000000 19 H 2.078083 1.105317 2.990957 0.000000 20 H 2.050656 1.094672 3.138756 1.791936 0.000000 21 O 2.302758 1.414991 1.425922 2.078082 2.050655 22 H 3.094493 3.078837 1.091463 3.906937 3.640221 23 H 2.038458 3.078836 2.220087 3.906932 3.640226 21 22 23 21 O 0.000000 22 H 2.038466 0.000000 23 H 3.094497 2.353947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020129 0.665325 -0.650552 2 6 0 -2.020013 -0.665532 -0.650514 3 6 0 -0.797036 -1.285642 -0.014235 4 6 0 -0.653071 -0.771760 1.442509 5 6 0 -0.653298 0.771864 1.442477 6 6 0 -0.797255 1.285636 -0.014299 7 1 0 -0.841038 -2.378682 -0.009184 8 1 0 -2.793864 -1.269239 -1.116700 9 1 0 -2.794055 1.268888 -1.116804 10 1 0 -0.841385 2.378674 -0.009328 11 1 0 -1.469020 1.170975 2.052005 12 1 0 0.284914 1.180447 1.829822 13 1 0 -1.468568 -1.171085 2.052196 14 1 0 0.285322 -1.180062 1.829699 15 6 0 0.386642 -0.793917 -0.809095 16 8 0 1.652337 -1.151343 -0.258155 17 6 0 2.307829 0.000085 0.238583 18 6 0 0.386619 0.793850 -0.809209 19 1 0 2.304954 0.000156 1.343897 20 1 0 3.343297 0.000088 -0.116541 21 8 0 1.652282 1.151416 -0.258303 22 1 0 0.355359 1.176871 -1.830781 23 1 0 0.355405 -1.177076 -1.830611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213636 1.1985732 1.0940946 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 679.9684772785 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= 6.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000027 0.002038 -0.000024 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581716668 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0089 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 -0.001207014 0.007156420 -0.002284149 2 6 -0.001217962 -0.007159339 -0.002284595 3 6 -0.013812097 -0.010760321 0.009795818 4 6 0.000230834 -0.002793731 -0.000201642 5 6 0.000237825 0.002793389 -0.000203219 6 6 -0.013732126 0.010729248 0.009746164 7 1 0.000563126 -0.000904688 -0.001595332 8 1 -0.000962610 -0.000740421 0.001803671 9 1 -0.000963272 0.000737580 0.001806015 10 1 0.000570039 0.000901365 -0.001599132 11 1 0.000087354 0.000284434 0.000323761 12 1 -0.001084144 -0.000632772 0.003131670 13 1 0.000085589 -0.000285264 0.000321472 14 1 -0.001085116 0.000632532 0.003136030 15 6 0.015262432 0.019343894 -0.009072858 16 8 0.001531020 0.000729259 0.000998620 17 6 -0.001571583 -0.000001359 0.000149551 18 6 0.015185266 -0.019304008 -0.009024259 19 1 -0.001152369 0.000000645 -0.001809174 20 1 0.001961805 -0.000000141 -0.000427697 21 8 0.001522481 -0.000729798 0.000997905 22 1 -0.000227356 0.001712047 -0.001850633 23 1 -0.000222121 -0.001708971 -0.001857985 ------------------------------------------------------------------- Cartesian Forces: Max 0.019343894 RMS 0.005871388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019675065 RMS 0.002457332 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.00D-03 DEPred=-5.38D-03 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.4821D+00 1.3779D+00 Trust test= 5.59D-01 RLast= 4.59D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01451 0.01775 0.01895 0.02070 Eigenvalues --- 0.02108 0.02240 0.02591 0.02638 0.03174 Eigenvalues --- 0.03551 0.03770 0.03947 0.04341 0.04383 Eigenvalues --- 0.05090 0.05163 0.05302 0.05333 0.05519 Eigenvalues --- 0.05715 0.06246 0.06424 0.06507 0.06909 Eigenvalues --- 0.07100 0.07310 0.07409 0.07561 0.07895 Eigenvalues --- 0.08509 0.09081 0.10268 0.11724 0.12893 Eigenvalues --- 0.14265 0.15413 0.15949 0.18571 0.19063 Eigenvalues --- 0.21375 0.24510 0.25080 0.26699 0.29954 Eigenvalues --- 0.31124 0.32259 0.32586 0.32973 0.33364 Eigenvalues --- 0.34035 0.34861 0.34906 0.35356 0.35386 Eigenvalues --- 0.36650 0.36800 0.36817 0.38229 0.38845 Eigenvalues --- 0.40099 0.43621 0.45712 RFO step: Lambda=-4.61771004D-03 EMin= 1.05191648D-02 Quartic linear search produced a step of -0.27957. Iteration 1 RMS(Cart)= 0.01684448 RMS(Int)= 0.00026044 Iteration 2 RMS(Cart)= 0.00021648 RMS(Int)= 0.00012603 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51496 0.00937 0.01010 0.00739 0.01755 2.53251 R2 2.85657 0.00255 -0.00059 -0.00798 -0.00855 2.84802 R3 2.05333 0.00026 -0.00016 0.00092 0.00076 2.05408 R4 2.85659 0.00254 -0.00060 -0.00798 -0.00857 2.84802 R5 2.05332 0.00027 -0.00016 0.00092 0.00076 2.05408 R6 2.93176 0.00244 0.00633 -0.01373 -0.00743 2.92433 R7 2.06724 0.00088 0.00076 -0.00016 0.00060 2.06784 R8 2.85010 0.01968 0.03596 0.06459 0.10055 2.95065 R9 2.91703 0.00377 0.00781 -0.00366 0.00428 2.92131 R10 2.06682 0.00021 0.00136 0.00088 0.00224 2.06906 R11 2.06768 0.00042 0.00161 0.00053 0.00203 2.06972 R12 2.93175 0.00244 0.00633 -0.01371 -0.00741 2.92434 R13 2.06683 0.00021 0.00136 0.00088 0.00224 2.06906 R14 2.06769 0.00041 0.00161 0.00053 0.00203 2.06972 R15 2.06725 0.00087 0.00076 -0.00015 0.00060 2.06785 R16 2.85048 0.01959 0.03577 0.06434 0.10011 2.95059 R17 4.51552 0.00137 -0.00228 0.00969 0.00732 4.52285 R18 4.51476 0.00139 -0.00225 0.00980 0.00746 4.52221 R19 2.69461 0.00075 -0.00635 0.01408 0.00785 2.70247 R20 3.00045 -0.00809 0.01325 -0.06946 -0.05637 2.94408 R21 2.06256 0.00234 0.00316 -0.00296 0.00020 2.06276 R22 2.67395 -0.00203 0.00123 0.00258 0.00388 2.67783 R23 2.08875 0.00087 0.01158 -0.02410 -0.01242 2.07633 R24 2.06863 0.00200 0.00568 -0.00621 -0.00053 2.06810 R25 2.67395 -0.00202 0.00123 0.00259 0.00389 2.67783 R26 2.69460 0.00075 -0.00635 0.01410 0.00786 2.70246 R27 2.06257 0.00233 0.00316 -0.00295 0.00021 2.06277 A1 1.99355 -0.00047 0.00327 0.00057 0.00396 1.99752 A2 2.15982 0.00084 0.00444 -0.01228 -0.00797 2.15185 A3 2.12807 -0.00036 -0.00938 0.01506 0.00554 2.13361 A4 1.99359 -0.00048 0.00326 0.00056 0.00394 1.99752 A5 2.15980 0.00085 0.00445 -0.01228 -0.00795 2.15185 A6 2.12806 -0.00035 -0.00938 0.01507 0.00555 2.13361 A7 1.91179 -0.00073 0.00263 -0.00581 -0.00323 1.90857 A8 1.95982 -0.00022 -0.00167 0.01849 0.01670 1.97653 A9 1.85394 0.00118 0.00169 -0.01206 -0.01034 1.84360 A10 1.90748 0.00107 0.00516 0.00774 0.01287 1.92035 A11 1.89024 -0.00150 -0.00949 0.00880 -0.00078 1.88946 A12 1.93882 0.00011 0.00120 -0.01785 -0.01661 1.92220 A13 1.90837 0.00065 0.00261 0.00299 0.00574 1.91411 A14 1.91060 -0.00031 0.00343 -0.00956 -0.00607 1.90453 A15 1.86320 0.00069 -0.00659 0.02959 0.02285 1.88605 A16 1.94444 0.00021 -0.00679 0.01056 0.00363 1.94807 A17 1.95335 -0.00106 0.00519 -0.02078 -0.01561 1.93775 A18 1.88174 -0.00017 0.00226 -0.01223 -0.01001 1.87173 A19 1.90837 0.00065 0.00262 0.00299 0.00574 1.91411 A20 1.94444 0.00021 -0.00680 0.01056 0.00361 1.94805 A21 1.95334 -0.00106 0.00520 -0.02075 -0.01558 1.93776 A22 1.91055 -0.00030 0.00343 -0.00954 -0.00605 1.90449 A23 1.86326 0.00069 -0.00658 0.02957 0.02283 1.88610 A24 1.88175 -0.00018 0.00226 -0.01225 -0.01003 1.87172 A25 1.91176 -0.00074 0.00261 -0.00581 -0.00325 1.90852 A26 1.95983 -0.00022 -0.00167 0.01847 0.01668 1.97652 A27 1.85389 0.00119 0.00172 -0.01202 -0.01028 1.84361 A28 1.90749 0.00107 0.00515 0.00773 0.01285 1.92034 A29 1.89025 -0.00149 -0.00947 0.00883 -0.00073 1.88952 A30 1.93887 0.00009 0.00117 -0.01787 -0.01666 1.92221 A31 2.05832 0.00074 0.00366 -0.00657 -0.00282 2.05550 A32 2.05862 0.00074 0.00366 -0.00660 -0.00285 2.05577 A33 1.99466 -0.00221 -0.00095 -0.01595 -0.01687 1.97779 A34 1.90293 0.00078 -0.00180 0.00578 0.00391 1.90684 A35 1.93514 0.00016 -0.00682 -0.00998 -0.01702 1.91812 A36 1.82420 0.00077 -0.00166 0.01092 0.00930 1.83350 A37 1.87446 0.00066 0.01324 -0.02024 -0.00762 1.86684 A38 1.92942 -0.00013 -0.00180 0.03242 0.03081 1.96023 A39 1.92075 -0.00074 0.00112 -0.00769 -0.00659 1.91416 A40 1.92826 0.00007 0.00817 -0.01409 -0.00577 1.92249 A41 1.90108 -0.00007 0.00095 -0.00484 -0.00396 1.89712 A42 1.90098 -0.00026 -0.00035 -0.00621 -0.00654 1.89444 A43 1.90379 0.00026 -0.01827 0.04415 0.02571 1.92949 A44 1.92826 0.00007 0.00817 -0.01411 -0.00578 1.92248 A45 1.90108 -0.00007 0.00095 -0.00484 -0.00395 1.89712 A46 1.90287 0.00080 -0.00177 0.00581 0.00397 1.90684 A47 1.99466 -0.00221 -0.00096 -0.01594 -0.01687 1.97779 A48 1.93516 0.00015 -0.00683 -0.00999 -0.01703 1.91812 A49 1.82422 0.00076 -0.00166 0.01091 0.00928 1.83350 A50 1.92943 -0.00014 -0.00181 0.03241 0.03079 1.96022 A51 1.87448 0.00066 0.01323 -0.02025 -0.00764 1.86684 A52 1.03331 -0.00034 0.00798 -0.02358 -0.01562 1.01768 A53 1.77786 0.00287 -0.01502 0.05327 0.03821 1.81607 A54 1.77778 0.00288 -0.01501 0.05331 0.03826 1.81604 A55 1.92075 -0.00074 0.00112 -0.00769 -0.00659 1.91416 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -3.07915 -0.00028 0.01990 -0.06050 -0.04078 -3.11993 D3 3.07910 0.00028 -0.01990 0.06054 0.04082 3.11992 D4 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D5 -0.99442 -0.00005 0.00796 -0.00012 0.00789 -0.98653 D6 -3.11713 -0.00075 0.00066 -0.01823 -0.01765 -3.13478 D7 1.04343 -0.00152 -0.00092 0.00078 -0.00009 1.04334 D8 2.20839 -0.00037 0.02633 -0.05836 -0.03193 2.17646 D9 0.08569 -0.00107 0.01903 -0.07647 -0.05747 0.02821 D10 -2.03694 -0.00185 0.01745 -0.05746 -0.03991 -2.07685 D11 0.99438 0.00005 -0.00796 0.00015 -0.00785 0.98652 D12 3.11708 0.00075 -0.00064 0.01830 0.01775 3.13483 D13 -1.04352 0.00153 0.00096 -0.00069 0.00022 -1.04330 D14 -2.20839 0.00037 -0.02633 0.05833 0.03189 -2.17650 D15 -0.08569 0.00107 -0.01901 0.07648 0.05750 -0.02819 D16 2.03690 0.00186 -0.01741 0.05748 0.03997 2.07687 D17 -0.94465 -0.00065 0.00792 -0.00123 0.00675 -0.93790 D18 1.18994 -0.00017 0.00339 0.00766 0.01101 1.20095 D19 -3.06092 -0.00016 0.00416 0.00448 0.00848 -3.05244 D20 -3.09854 -0.00061 0.00478 -0.02555 -0.02068 -3.11921 D21 -0.96395 -0.00012 0.00024 -0.01666 -0.01641 -0.98036 D22 1.06838 -0.00011 0.00102 -0.01985 -0.01894 1.04944 D23 1.07021 -0.00046 0.00610 -0.01383 -0.00765 1.06257 D24 -3.07839 0.00002 0.00156 -0.00494 -0.00338 -3.08176 D25 -1.04606 0.00004 0.00234 -0.00812 -0.00591 -1.05197 D26 3.01936 -0.00045 -0.00779 0.01117 0.00321 3.02256 D27 0.98564 -0.00061 -0.00394 0.00328 -0.00076 0.98488 D28 -1.14246 -0.00106 0.00367 -0.03462 -0.03079 -1.17325 D29 0.96707 0.00053 -0.00700 0.01987 0.01271 0.97979 D30 -1.06665 0.00037 -0.00314 0.01198 0.00875 -1.05790 D31 3.08844 -0.00008 0.00446 -0.02592 -0.02128 3.06716 D32 -1.12787 0.00010 -0.00803 0.01553 0.00741 -1.12046 D33 3.12160 -0.00005 -0.00418 0.00764 0.00344 3.12504 D34 0.99350 -0.00051 0.00343 -0.03026 -0.02659 0.96691 D35 -0.00011 -0.00001 -0.00002 0.00000 -0.00002 -0.00012 D36 2.11400 0.00019 0.00160 -0.00312 -0.00140 2.11260 D37 -2.06088 -0.00063 0.00326 -0.02587 -0.02238 -2.08326 D38 -2.11429 -0.00019 -0.00164 0.00315 0.00138 -2.11291 D39 -0.00018 0.00000 -0.00003 0.00002 0.00000 -0.00018 D40 2.10813 -0.00082 0.00163 -0.02273 -0.02099 2.08714 D41 2.06059 0.00062 -0.00330 0.02589 0.02235 2.08294 D42 -2.10849 0.00082 -0.00169 0.02277 0.02097 -2.08752 D43 -0.00018 0.00000 -0.00003 0.00002 -0.00002 -0.00020 D44 1.47137 -0.00020 0.02398 -0.05156 -0.02764 1.44373 D45 -0.61606 -0.00082 0.02206 -0.06203 -0.03999 -0.65605 D46 -2.76037 -0.00029 0.02568 -0.05354 -0.02805 -2.78842 D47 0.94484 0.00066 -0.00791 0.00122 -0.00675 0.93809 D48 3.09873 0.00061 -0.00478 0.02550 0.02061 3.11934 D49 -1.06995 0.00045 -0.00612 0.01376 0.00755 -1.06240 D50 -1.18971 0.00018 -0.00336 -0.00768 -0.01101 -1.20072 D51 0.96418 0.00012 -0.00023 0.01660 0.01635 0.98053 D52 3.07868 -0.00003 -0.00158 0.00486 0.00328 3.08197 D53 3.06113 0.00016 -0.00414 -0.00448 -0.00846 3.05267 D54 -1.06817 0.00011 -0.00101 0.01980 0.01890 -1.04926 D55 1.04634 -0.00004 -0.00235 0.00806 0.00584 1.05218 D56 0.61612 0.00083 -0.02200 0.06201 0.04003 0.65615 D57 -1.47135 0.00020 -0.02393 0.05155 0.02767 -1.44368 D58 2.76042 0.00029 -0.02562 0.05352 0.02808 2.78850 D59 -0.98563 0.00061 0.00394 -0.00327 0.00077 -0.98486 D60 -3.01934 0.00045 0.00778 -0.01117 -0.00322 -3.02256 D61 1.14244 0.00107 -0.00366 0.03463 0.03081 1.17326 D62 1.06659 -0.00037 0.00316 -0.01194 -0.00869 1.05790 D63 -0.96711 -0.00052 0.00700 -0.01983 -0.01268 -0.97980 D64 -3.08852 0.00009 -0.00444 0.02596 0.02135 -3.06717 D65 -3.12160 0.00005 0.00419 -0.00762 -0.00341 -3.12502 D66 1.12787 -0.00010 0.00802 -0.01551 -0.00740 1.12047 D67 -0.99353 0.00051 -0.00342 0.03028 0.02663 -0.96690 D68 -0.66436 -0.00117 0.02411 -0.06989 -0.04590 -0.71026 D69 1.02597 0.00050 0.01608 -0.04132 -0.02538 1.00059 D70 0.66435 0.00117 -0.02413 0.06991 0.04589 0.71024 D71 -1.02612 -0.00050 -0.01609 0.04140 0.02546 -1.00067 D72 -1.93231 0.00017 0.00677 -0.00577 0.00116 -1.93115 D73 0.14642 0.00043 0.00298 -0.00020 0.00276 0.14917 D74 2.19644 0.00095 0.00623 0.03295 0.03913 2.23557 D75 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D76 2.13971 -0.00175 -0.00299 -0.00952 -0.01253 2.12718 D77 -2.13154 -0.00063 0.01069 -0.01222 -0.00151 -2.13305 D78 -2.13973 0.00175 0.00299 0.00951 0.01251 -2.12721 D79 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D80 2.01192 0.00112 0.01368 -0.00270 0.01103 2.02295 D81 2.13155 0.00063 -0.01070 0.01218 0.00145 2.13300 D82 -2.01192 -0.00112 -0.01369 0.00268 -0.01106 -2.02298 D83 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D84 1.87558 -0.00068 0.01036 -0.02827 -0.01777 1.85782 D85 -2.31676 -0.00036 -0.00661 0.01437 0.00782 -2.30894 D86 -0.24541 -0.00064 -0.00512 0.00214 -0.00290 -0.24831 D87 -1.58146 -0.00006 -0.00797 0.01869 0.01071 -1.57075 D88 -0.52327 0.00029 -0.00304 0.00751 0.00479 -0.51848 D89 2.61252 -0.00018 -0.00248 0.00557 0.00292 2.61544 D90 -2.61248 0.00017 0.00245 -0.00561 -0.00299 -2.61547 D91 0.52331 -0.00030 0.00301 -0.00755 -0.00486 0.51845 D92 1.58150 0.00006 0.00794 -0.01873 -0.01078 1.57072 D93 0.24539 0.00064 0.00512 -0.00214 0.00290 0.24830 D94 -1.87560 0.00068 -0.01036 0.02826 0.01777 -1.85783 D95 2.31675 0.00036 0.00661 -0.01437 -0.00782 2.30893 D96 1.93228 -0.00016 -0.00674 0.00580 -0.00110 1.93118 D97 -0.14639 -0.00044 -0.00299 0.00021 -0.00276 -0.14915 D98 -2.19644 -0.00095 -0.00622 -0.03293 -0.03909 -2.23553 Item Value Threshold Converged? Maximum Force 0.019675 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.055040 0.001800 NO RMS Displacement 0.016788 0.001200 NO Predicted change in Energy=-3.050083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988435 0.670307 -0.714138 2 6 0 -1.988537 -0.669838 -0.714327 3 6 0 -0.796523 -1.293804 -0.035251 4 6 0 -0.704121 -0.773128 1.419082 5 6 0 -0.704121 0.772761 1.419325 6 6 0 -0.796342 1.293892 -0.034859 7 1 0 -0.819922 -2.387794 -0.040865 8 1 0 -2.768093 -1.266353 -1.181199 9 1 0 -2.767902 1.267076 -1.180836 10 1 0 -0.819608 2.387891 -0.040123 11 1 0 -1.541200 1.176001 1.998553 12 1 0 0.216869 1.165652 1.863150 13 1 0 -1.541091 -1.176562 1.998330 14 1 0 0.216960 -1.166142 1.862605 15 6 0 0.451652 -0.778875 -0.819427 16 8 0 1.693113 -1.150442 -0.214572 17 6 0 2.328517 -0.000220 0.315783 18 6 0 0.451754 0.779065 -0.819165 19 1 0 2.257777 -0.000403 1.412248 20 1 0 3.375867 -0.000230 -0.001636 21 8 0 1.693254 1.150268 -0.214167 22 1 0 0.453043 1.193656 -1.828940 23 1 0 0.452864 -1.193138 -1.829330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340145 0.000000 3 C 2.395678 1.507108 0.000000 4 C 2.878124 2.492353 1.547490 0.000000 5 C 2.492313 2.878070 2.528838 1.545889 0.000000 6 C 1.507105 2.395672 2.587696 2.528838 1.547493 7 H 3.342260 2.184167 1.094255 2.179908 3.483486 8 H 2.139314 1.086972 2.280579 3.356295 3.896241 9 H 1.086972 2.139317 3.428820 3.896305 3.356244 10 H 2.184158 3.342253 3.681771 3.483484 2.179902 11 H 2.795432 3.311639 3.284941 2.198998 1.094901 12 H 3.427995 3.856971 3.267998 2.191869 1.095248 13 H 3.311876 2.795619 2.168773 1.094900 2.199005 14 H 3.856931 3.427990 2.155296 1.095246 2.191856 15 C 2.839936 2.444883 1.561417 2.519280 2.958952 16 O 4.137449 3.746369 2.500199 2.925393 3.480669 17 C 4.488476 4.488482 3.400361 3.318366 3.318463 18 C 2.444868 2.839952 2.543521 2.958902 2.519311 19 H 4.796007 4.796003 3.618962 3.061045 3.061156 20 H 5.452799 5.452809 4.368444 4.388863 4.388958 21 O 3.746353 4.137454 3.493492 3.480569 2.925443 22 H 2.734500 3.267458 3.311524 3.969498 3.473817 23 H 3.267417 2.734504 2.188566 3.473788 3.969526 6 7 8 9 10 6 C 0.000000 7 H 3.681767 0.000000 8 H 3.428813 2.520588 0.000000 9 H 2.280577 4.295607 2.533430 0.000000 10 H 1.094259 4.775686 4.295597 2.520576 0.000000 11 H 2.168750 4.168945 4.192992 3.409047 2.479027 12 H 2.155338 4.162594 4.908433 4.264387 2.488093 13 H 3.285065 2.479008 3.409252 4.193271 4.169071 14 H 3.267862 2.488123 4.264426 4.908410 4.162451 15 C 2.543501 2.193554 3.276472 3.831718 3.500261 16 O 3.493487 2.806521 4.566198 5.165144 4.343270 17 C 3.400356 3.967414 5.460722 5.460714 3.967422 18 C 1.561386 3.500272 3.831738 3.276453 2.193534 19 H 3.618972 4.157331 5.795513 5.795519 4.157358 20 H 4.368430 4.827696 6.382999 6.382984 4.827693 21 O 2.500173 4.343267 5.165155 4.566180 2.806506 22 H 2.188546 4.200528 4.104501 3.286323 2.499140 23 H 3.311489 2.499159 3.286335 4.104452 4.200502 11 12 13 14 15 11 H 0.000000 12 H 1.763306 0.000000 13 H 2.352563 2.931666 0.000000 14 H 2.931764 2.331794 1.763314 0.000000 15 C 3.966612 3.321525 3.474037 2.719992 0.000000 16 O 4.557525 3.443909 3.918889 2.548320 1.430083 17 C 4.380630 2.865773 4.380481 2.865433 2.327580 18 C 3.474041 2.720190 3.966634 3.321272 1.557940 19 H 4.019939 2.393387 4.019732 2.393053 2.974640 20 H 5.437079 3.849152 5.436920 3.848823 3.134662 21 O 3.918990 2.548567 4.557441 3.443571 2.372658 22 H 4.315903 3.699742 4.923667 4.387697 2.215851 23 H 4.923596 4.387937 4.315914 3.699563 1.091567 16 17 18 19 20 16 O 0.000000 17 C 1.417048 0.000000 18 C 2.372657 2.327581 0.000000 19 H 2.070743 1.098744 2.974642 0.000000 20 H 2.049388 1.094394 3.134660 1.802552 0.000000 21 O 2.300710 1.417049 1.430083 2.070738 2.049391 22 H 3.104634 3.089106 1.091573 3.897196 3.647918 23 H 2.036538 3.089117 2.215856 3.897199 3.647937 21 22 23 21 O 0.000000 22 H 2.036540 0.000000 23 H 3.104653 2.386794 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018798 0.670047 -0.669541 2 6 0 -2.018799 -0.670098 -0.669504 3 6 0 -0.813113 -1.293860 -0.014817 4 6 0 -0.691060 -0.772932 1.437238 5 6 0 -0.691176 0.772957 1.437222 6 6 0 -0.813126 1.293836 -0.014862 7 1 0 -0.836536 -2.387853 -0.019768 8 1 0 -2.807684 -1.266750 -1.120253 9 1 0 -2.807684 1.266679 -1.120317 10 1 0 -0.836580 2.387832 -0.019832 11 1 0 -1.516279 1.176232 2.033363 12 1 0 0.238659 1.165991 1.862074 13 1 0 -1.515991 -1.176331 2.033530 14 1 0 0.238920 -1.165802 1.861917 15 6 0 0.418741 -0.778971 -0.824415 16 8 0 1.672329 -1.150343 -0.244985 17 6 0 2.318345 0.000016 0.272086 18 6 0 0.418727 0.778969 -0.824415 19 1 0 2.270020 0.000013 1.369767 20 1 0 3.358992 0.000030 -0.066664 21 8 0 1.672298 1.150367 -0.244968 22 1 0 0.399354 1.193390 -1.834075 23 1 0 0.399354 -1.193404 -1.834063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117662 1.1805260 1.0809953 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 676.7728960042 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= 7.20D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000019 0.006483 0.000016 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584186056 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.003048153 -0.001608235 -0.001137938 2 6 -0.003046210 0.001607027 -0.001136658 3 6 0.005230120 -0.001551134 -0.003393622 4 6 0.000537570 -0.002315512 0.001690242 5 6 0.000537677 0.002315795 0.001691928 6 6 0.005220767 0.001561405 -0.003385628 7 1 0.000042230 0.000098630 -0.001524716 8 1 0.000013366 -0.000719588 0.000907469 9 1 0.000013678 0.000718718 0.000907729 10 1 0.000042668 -0.000100015 -0.001525177 11 1 0.000087011 -0.000546598 0.000117204 12 1 -0.001039275 0.000446701 0.001016384 13 1 0.000086604 0.000546679 0.000117639 14 1 -0.001041261 -0.000449155 0.001019884 15 6 0.000346102 0.000414577 0.004952447 16 8 -0.000253614 0.002403105 -0.000003116 17 6 -0.005030677 0.000002449 -0.005088441 18 6 0.000353195 -0.000419966 0.004944447 19 1 0.000981945 -0.000000701 0.001703132 20 1 0.002290395 -0.000000375 0.001513466 21 8 -0.000252723 -0.002403765 -0.000003012 22 1 -0.001035836 0.000205757 -0.001690154 23 1 -0.001035581 -0.000205801 -0.001693507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005230120 RMS 0.001978955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818301 RMS 0.000772711 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.47D-03 DEPred=-3.05D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.4821D+00 8.3526D-01 Trust test= 8.10D-01 RLast= 2.78D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01443 0.01768 0.01890 0.02078 Eigenvalues --- 0.02107 0.02235 0.02637 0.02723 0.03130 Eigenvalues --- 0.03529 0.03846 0.03942 0.04389 0.04516 Eigenvalues --- 0.05070 0.05088 0.05284 0.05436 0.05535 Eigenvalues --- 0.05620 0.06343 0.06403 0.06431 0.06920 Eigenvalues --- 0.07089 0.07265 0.07350 0.07480 0.08025 Eigenvalues --- 0.08622 0.09094 0.10206 0.11790 0.12924 Eigenvalues --- 0.14357 0.15788 0.15994 0.18510 0.20836 Eigenvalues --- 0.21906 0.24922 0.25071 0.26781 0.29959 Eigenvalues --- 0.31082 0.31530 0.32586 0.32907 0.33108 Eigenvalues --- 0.33798 0.34861 0.34903 0.35356 0.35376 Eigenvalues --- 0.36110 0.36708 0.36800 0.38237 0.38879 Eigenvalues --- 0.40168 0.42408 0.45955 RFO step: Lambda=-7.21025353D-04 EMin= 1.05158059D-02 Quartic linear search produced a step of -0.10479. Iteration 1 RMS(Cart)= 0.00940103 RMS(Int)= 0.00008740 Iteration 2 RMS(Cart)= 0.00010115 RMS(Int)= 0.00003362 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53251 -0.00013 -0.00184 0.00343 0.00166 2.53416 R2 2.84802 0.00282 0.00090 0.00724 0.00816 2.85618 R3 2.05408 -0.00001 -0.00008 0.00009 0.00001 2.05409 R4 2.84802 0.00282 0.00090 0.00723 0.00815 2.85617 R5 2.05408 0.00000 -0.00008 0.00009 0.00001 2.05409 R6 2.92433 0.00252 0.00078 0.00994 0.01071 2.93504 R7 2.06784 -0.00009 -0.00006 0.00008 0.00002 2.06786 R8 2.95065 -0.00233 -0.01054 -0.00138 -0.01196 2.93870 R9 2.92131 0.00226 -0.00045 0.01367 0.01319 2.93449 R10 2.06906 -0.00021 -0.00023 -0.00045 -0.00068 2.06838 R11 2.06972 -0.00063 -0.00021 -0.00140 -0.00159 2.06813 R12 2.92434 0.00252 0.00078 0.00994 0.01071 2.93504 R13 2.06906 -0.00021 -0.00023 -0.00045 -0.00069 2.06838 R14 2.06972 -0.00063 -0.00021 -0.00140 -0.00159 2.06813 R15 2.06785 -0.00009 -0.00006 0.00007 0.00001 2.06786 R16 2.95059 -0.00233 -0.01049 -0.00150 -0.01203 2.93857 R17 4.52285 -0.00012 -0.00077 0.01686 0.01612 4.53897 R18 4.52221 -0.00012 -0.00078 0.01694 0.01619 4.53841 R19 2.70247 -0.00135 -0.00082 -0.00339 -0.00424 2.69822 R20 2.94408 -0.00069 0.00591 -0.00711 -0.00125 2.94283 R21 2.06276 0.00164 -0.00002 0.00500 0.00498 2.06775 R22 2.67783 -0.00171 -0.00041 -0.00617 -0.00659 2.67124 R23 2.07633 0.00195 0.00130 0.00705 0.00835 2.08468 R24 2.06810 0.00175 0.00006 0.00572 0.00577 2.07388 R25 2.67783 -0.00171 -0.00041 -0.00617 -0.00659 2.67125 R26 2.70246 -0.00135 -0.00082 -0.00339 -0.00424 2.69822 R27 2.06277 0.00164 -0.00002 0.00499 0.00497 2.06775 A1 1.99752 -0.00014 -0.00042 -0.00003 -0.00053 1.99699 A2 2.15185 0.00093 0.00084 0.00599 0.00689 2.15874 A3 2.13361 -0.00079 -0.00058 -0.00571 -0.00623 2.12738 A4 1.99752 -0.00014 -0.00041 -0.00005 -0.00054 1.99698 A5 2.15185 0.00093 0.00083 0.00600 0.00690 2.15874 A6 2.13361 -0.00080 -0.00058 -0.00570 -0.00622 2.12739 A7 1.90857 -0.00050 0.00034 -0.01418 -0.01390 1.89466 A8 1.97653 -0.00047 -0.00175 -0.00670 -0.00840 1.96813 A9 1.84360 0.00064 0.00108 0.01151 0.01260 1.85619 A10 1.92035 0.00043 -0.00135 0.00844 0.00702 1.92738 A11 1.88946 -0.00016 0.00008 0.00234 0.00250 1.89195 A12 1.92220 0.00008 0.00174 -0.00116 0.00055 1.92276 A13 1.91411 -0.00045 -0.00060 -0.00203 -0.00267 1.91144 A14 1.90453 0.00036 0.00064 0.00193 0.00255 1.90708 A15 1.88605 0.00024 -0.00239 0.00782 0.00546 1.89151 A16 1.94807 0.00009 -0.00038 -0.00510 -0.00547 1.94259 A17 1.93775 0.00010 0.00164 -0.00120 0.00046 1.93821 A18 1.87173 -0.00031 0.00105 -0.00092 0.00011 1.87184 A19 1.91411 -0.00045 -0.00060 -0.00202 -0.00267 1.91144 A20 1.94805 0.00009 -0.00038 -0.00510 -0.00548 1.94257 A21 1.93776 0.00009 0.00163 -0.00118 0.00048 1.93824 A22 1.90449 0.00035 0.00063 0.00193 0.00254 1.90704 A23 1.88610 0.00024 -0.00239 0.00781 0.00546 1.89156 A24 1.87172 -0.00031 0.00105 -0.00092 0.00011 1.87183 A25 1.90852 -0.00050 0.00034 -0.01418 -0.01389 1.89463 A26 1.97652 -0.00047 -0.00175 -0.00669 -0.00839 1.96812 A27 1.84361 0.00064 0.00108 0.01152 0.01261 1.85622 A28 1.92034 0.00043 -0.00135 0.00845 0.00703 1.92737 A29 1.88952 -0.00016 0.00008 0.00233 0.00248 1.89200 A30 1.92221 0.00008 0.00175 -0.00119 0.00053 1.92274 A31 2.05550 -0.00057 0.00030 -0.00837 -0.00809 2.04741 A32 2.05577 -0.00057 0.00030 -0.00839 -0.00811 2.04766 A33 1.97779 0.00030 0.00177 0.00304 0.00479 1.98258 A34 1.90684 0.00066 -0.00041 0.00309 0.00266 1.90949 A35 1.91812 -0.00070 0.00178 -0.00200 -0.00020 1.91792 A36 1.83350 -0.00030 -0.00097 -0.00010 -0.00107 1.83243 A37 1.86684 0.00053 0.00080 0.00532 0.00616 1.87300 A38 1.96023 -0.00049 -0.00323 -0.00950 -0.01274 1.94750 A39 1.91416 0.00033 0.00069 -0.00185 -0.00120 1.91296 A40 1.92249 0.00029 0.00060 0.00434 0.00493 1.92741 A41 1.89712 0.00059 0.00041 0.00508 0.00548 1.90260 A42 1.89444 -0.00011 0.00068 0.00039 0.00106 1.89551 A43 1.92949 -0.00160 -0.00269 -0.01888 -0.02154 1.90795 A44 1.92248 0.00029 0.00061 0.00433 0.00493 1.92740 A45 1.89712 0.00058 0.00041 0.00508 0.00548 1.90261 A46 1.90684 0.00066 -0.00042 0.00311 0.00267 1.90951 A47 1.97779 0.00030 0.00177 0.00305 0.00480 1.98259 A48 1.91812 -0.00070 0.00178 -0.00203 -0.00023 1.91789 A49 1.83350 -0.00030 -0.00097 -0.00011 -0.00108 1.83243 A50 1.96022 -0.00049 -0.00323 -0.00949 -0.01273 1.94749 A51 1.86684 0.00053 0.00080 0.00533 0.00617 1.87301 A52 1.01768 0.00058 0.00164 -0.00212 -0.00048 1.01721 A53 1.81607 -0.00040 -0.00400 0.00433 0.00035 1.81642 A54 1.81604 -0.00040 -0.00401 0.00437 0.00038 1.81642 A55 1.91416 0.00033 0.00069 -0.00185 -0.00119 1.91297 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -3.11993 0.00048 0.00427 -0.01258 -0.00837 -3.12830 D3 3.11992 -0.00048 -0.00428 0.01259 0.00838 3.12829 D4 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 D5 -0.98653 -0.00109 -0.00083 -0.01370 -0.01450 -1.00103 D6 -3.13478 -0.00094 0.00185 -0.00944 -0.00768 3.14073 D7 1.04334 -0.00118 0.00001 -0.01176 -0.01179 1.03155 D8 2.17646 -0.00063 0.00335 -0.02631 -0.02289 2.15357 D9 0.02821 -0.00048 0.00602 -0.02206 -0.01607 0.01214 D10 -2.07685 -0.00073 0.00418 -0.02438 -0.02018 -2.09703 D11 0.98652 0.00109 0.00082 0.01372 0.01452 1.00104 D12 3.13483 0.00094 -0.00186 0.00945 0.00767 -3.14068 D13 -1.04330 0.00118 -0.00002 0.01179 0.01180 -1.03150 D14 -2.17650 0.00063 -0.00334 0.02632 0.02290 -2.15360 D15 -0.02819 0.00048 -0.00602 0.02204 0.01605 -0.01214 D16 2.07687 0.00073 -0.00419 0.02438 0.02018 2.09705 D17 -0.93790 -0.00085 -0.00071 -0.01143 -0.01209 -0.95000 D18 1.20095 -0.00079 -0.00115 -0.01780 -0.01894 1.18201 D19 -3.05244 -0.00084 -0.00089 -0.01357 -0.01441 -3.06685 D20 -3.11921 -0.00020 0.00217 0.00106 0.00328 -3.11593 D21 -0.98036 -0.00014 0.00172 -0.00531 -0.00357 -0.98393 D22 1.04944 -0.00019 0.00198 -0.00108 0.00096 1.05040 D23 1.06257 -0.00045 0.00080 -0.00400 -0.00318 1.05938 D24 -3.08176 -0.00039 0.00035 -0.01037 -0.01003 -3.09180 D25 -1.05197 -0.00044 0.00062 -0.00614 -0.00550 -1.05747 D26 3.02256 -0.00034 -0.00034 -0.00489 -0.00526 3.01731 D27 0.98488 -0.00059 0.00008 -0.00866 -0.00862 0.97626 D28 -1.17325 0.00004 0.00323 0.00249 0.00567 -1.16758 D29 0.97979 -0.00001 -0.00133 0.00450 0.00316 0.98295 D30 -1.05790 -0.00026 -0.00092 0.00073 -0.00020 -1.05810 D31 3.06716 0.00037 0.00223 0.01188 0.01409 3.08125 D32 -1.12046 -0.00048 -0.00078 -0.00656 -0.00732 -1.12778 D33 3.12504 -0.00072 -0.00036 -0.01033 -0.01068 3.11436 D34 0.96691 -0.00009 0.00279 0.00082 0.00361 0.97052 D35 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D36 2.11260 0.00020 0.00015 -0.00226 -0.00214 2.11046 D37 -2.08326 -0.00007 0.00235 -0.00763 -0.00532 -2.08858 D38 -2.11291 -0.00020 -0.00014 0.00231 0.00220 -2.11071 D39 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D40 2.08714 -0.00027 0.00220 -0.00534 -0.00316 2.08399 D41 2.08294 0.00007 -0.00234 0.00768 0.00538 2.08832 D42 -2.08752 0.00027 -0.00220 0.00540 0.00321 -2.08431 D43 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D44 1.44373 -0.00046 0.00290 -0.01272 -0.00982 1.43391 D45 -0.65605 -0.00011 0.00419 -0.01448 -0.01030 -0.66635 D46 -2.78842 -0.00008 0.00294 -0.00688 -0.00391 -2.79233 D47 0.93809 0.00085 0.00071 0.01137 0.01203 0.95013 D48 3.11934 0.00020 -0.00216 -0.00110 -0.00332 3.11602 D49 -1.06240 0.00045 -0.00079 0.00392 0.00312 -1.05929 D50 -1.20072 0.00079 0.00115 0.01775 0.01889 -1.18183 D51 0.98053 0.00014 -0.00171 0.00528 0.00354 0.98407 D52 3.08197 0.00039 -0.00034 0.01030 0.00998 3.09194 D53 3.05267 0.00084 0.00089 0.01353 0.01437 3.06704 D54 -1.04926 0.00019 -0.00198 0.00106 -0.00098 -1.05024 D55 1.05218 0.00044 -0.00061 0.00608 0.00545 1.05763 D56 0.65615 0.00011 -0.00419 0.01446 0.01027 0.66642 D57 -1.44368 0.00046 -0.00290 0.01269 0.00979 -1.43389 D58 2.78850 0.00008 -0.00294 0.00685 0.00388 2.79238 D59 -0.98486 0.00059 -0.00008 0.00869 0.00865 -0.97621 D60 -3.02256 0.00034 0.00034 0.00492 0.00528 -3.01727 D61 1.17326 -0.00004 -0.00323 -0.00245 -0.00564 1.16762 D62 1.05790 0.00026 0.00091 -0.00069 0.00024 1.05814 D63 -0.97980 0.00001 0.00133 -0.00446 -0.00313 -0.98293 D64 -3.06717 -0.00037 -0.00224 -0.01183 -0.01405 -3.08122 D65 -3.12502 0.00072 0.00036 0.01035 0.01071 -3.11431 D66 1.12047 0.00048 0.00078 0.00658 0.00734 1.12781 D67 -0.96690 0.00009 -0.00279 -0.00079 -0.00358 -0.97048 D68 -0.71026 -0.00024 0.00481 -0.01604 -0.01122 -0.72147 D69 1.00059 -0.00038 0.00266 -0.01376 -0.01104 0.98955 D70 0.71024 0.00024 -0.00481 0.01605 0.01123 0.72147 D71 -1.00067 0.00038 -0.00267 0.01384 0.01112 -0.98955 D72 -1.93115 -0.00065 -0.00012 0.00195 0.00183 -1.92931 D73 0.14917 0.00013 -0.00029 0.00733 0.00703 0.15620 D74 2.23557 -0.00032 -0.00410 -0.00110 -0.00521 2.23036 D75 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D76 2.12718 0.00054 0.00131 0.00519 0.00649 2.13367 D77 -2.13305 0.00075 0.00016 0.00674 0.00690 -2.12615 D78 -2.12721 -0.00054 -0.00131 -0.00522 -0.00651 -2.13373 D79 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D80 2.02295 0.00021 -0.00116 0.00154 0.00040 2.02335 D81 2.13300 -0.00075 -0.00015 -0.00676 -0.00691 2.12610 D82 -2.02298 -0.00021 0.00116 -0.00154 -0.00040 -2.02338 D83 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D84 1.85782 0.00023 0.00186 -0.00423 -0.00239 1.85543 D85 -2.30894 -0.00119 -0.00082 -0.02158 -0.02242 -2.33136 D86 -0.24831 -0.00023 0.00030 -0.01243 -0.01214 -0.26045 D87 -1.57075 -0.00036 -0.00112 -0.00253 -0.00364 -1.57439 D88 -0.51848 0.00013 -0.00050 -0.00348 -0.00403 -0.52251 D89 2.61544 -0.00024 -0.00031 0.00045 0.00018 2.61562 D90 -2.61547 0.00024 0.00031 -0.00050 -0.00021 -2.61569 D91 0.51845 -0.00013 0.00051 0.00343 0.00399 0.52244 D92 1.57072 0.00036 0.00113 0.00249 0.00360 1.57432 D93 0.24830 0.00023 -0.00030 0.01242 0.01214 0.26044 D94 -1.85783 -0.00023 -0.00186 0.00423 0.00238 -1.85545 D95 2.30893 0.00119 0.00082 0.02157 0.02241 2.33134 D96 1.93118 0.00065 0.00011 -0.00192 -0.00181 1.92937 D97 -0.14915 -0.00013 0.00029 -0.00732 -0.00702 -0.15617 D98 -2.23553 0.00032 0.00410 0.00109 0.00521 -2.23032 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.048214 0.001800 NO RMS Displacement 0.009423 0.001200 NO Predicted change in Energy=-4.012190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992820 0.670730 -0.708260 2 6 0 -1.992927 -0.670291 -0.708443 3 6 0 -0.787759 -1.295294 -0.044110 4 6 0 -0.704600 -0.776616 1.417518 5 6 0 -0.704570 0.776251 1.417752 6 6 0 -0.787572 1.295374 -0.043728 7 1 0 -0.815047 -2.389098 -0.060303 8 1 0 -2.779157 -1.273063 -1.155686 9 1 0 -2.778964 1.273744 -1.155327 10 1 0 -0.814719 2.389185 -0.059588 11 1 0 -1.548221 1.173793 1.990661 12 1 0 0.210191 1.169309 1.872112 13 1 0 -1.548172 -1.174318 1.990433 14 1 0 0.210231 -1.169814 1.871612 15 6 0 0.456974 -0.778536 -0.819938 16 8 0 1.698606 -1.148046 -0.219494 17 6 0 2.327225 -0.000221 0.314820 18 6 0 0.457066 0.778743 -0.819656 19 1 0 2.257802 -0.000424 1.415797 20 1 0 3.383682 -0.000225 0.017678 21 8 0 1.698731 1.147881 -0.219052 22 1 0 0.454975 1.181433 -1.837064 23 1 0 0.454821 -1.180858 -1.837492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341022 0.000000 3 C 2.399692 1.511422 0.000000 4 C 2.876327 2.488133 1.553158 0.000000 5 C 2.488102 2.876292 2.536781 1.552866 0.000000 6 C 1.511425 2.399701 2.590668 2.536783 1.553159 7 H 3.342088 2.182152 1.094264 2.190035 3.495180 8 H 2.144026 1.086976 2.280737 3.342398 3.889239 9 H 1.086976 2.144023 3.435063 3.889280 3.342357 10 H 2.182152 3.342093 3.684611 3.495178 2.190029 11 H 2.781172 3.299027 3.288616 2.200974 1.094538 12 H 3.429310 3.859680 3.277512 2.197754 1.094407 13 H 3.299221 2.781328 2.175369 1.094538 2.200988 14 H 3.859635 3.429302 2.163729 1.094405 2.197730 15 C 2.848568 2.454825 1.555091 2.521005 2.962060 16 O 4.144089 3.754296 2.496889 2.931410 3.486939 17 C 4.489952 4.489964 3.392517 3.318237 3.318305 18 C 2.454795 2.848602 2.540215 2.962019 2.520991 19 H 4.798943 4.798939 3.617107 3.062401 3.062495 20 H 5.466621 5.466641 4.368288 4.390488 4.390550 21 O 3.754270 4.144103 3.490321 3.486839 2.931397 22 H 2.743486 3.270305 3.300492 3.971256 3.478871 23 H 3.270243 2.743519 2.184792 3.478902 3.971281 6 7 8 9 10 6 C 0.000000 7 H 3.684612 0.000000 8 H 3.435074 2.510603 0.000000 9 H 2.280738 4.297961 2.546807 0.000000 10 H 1.094263 4.778284 4.297966 2.510600 0.000000 11 H 2.175342 4.175906 4.171547 3.379639 2.493738 12 H 2.163763 4.177033 4.906012 4.255743 2.503998 13 H 3.288724 2.493728 3.379813 4.171770 4.176015 14 H 3.277391 2.504025 4.255777 4.905979 4.176905 15 C 2.540177 2.188377 3.290871 3.846510 3.497112 16 O 3.490312 2.807847 4.576292 5.175856 4.342163 17 C 3.392504 3.965013 5.464216 5.464201 3.965004 18 C 1.555022 3.497157 3.846552 3.290835 2.188301 19 H 3.617127 4.162576 5.796817 5.796827 4.162617 20 H 4.368261 4.831369 6.401366 6.401340 4.831338 21 O 2.496836 4.342177 5.175880 4.576265 2.807791 22 H 2.184710 4.185515 4.116848 3.306305 2.496039 23 H 3.300432 2.496159 3.306354 4.116769 4.185437 11 12 13 14 15 11 H 0.000000 12 H 1.762410 0.000000 13 H 2.348111 2.932308 0.000000 14 H 2.932375 2.339123 1.762419 0.000000 15 C 3.966342 3.331987 3.474974 2.731011 0.000000 16 O 4.562632 3.458371 3.927599 2.566799 1.427838 17 C 4.382447 2.876594 4.382338 2.876319 2.321915 18 C 3.474928 2.731137 3.966362 3.331775 1.557279 19 H 4.024310 2.401918 4.024136 2.401622 2.974382 20 H 5.440097 3.857173 5.439986 3.856916 3.142131 21 O 3.927620 2.566939 4.562544 3.458065 2.369411 22 H 4.320224 3.717265 4.920559 4.398016 2.208173 23 H 4.920500 4.398215 4.320305 3.717176 1.094204 16 17 18 19 20 16 O 0.000000 17 C 1.413561 0.000000 18 C 2.369417 2.321921 0.000000 19 H 2.074587 1.103163 2.974391 0.000000 20 H 2.052614 1.097449 3.142134 1.795088 0.000000 21 O 2.295928 1.413564 1.427838 2.074583 2.052621 22 H 3.096712 3.087432 1.094204 3.902317 3.662473 23 H 2.041077 3.087434 2.208174 3.902314 3.662482 21 22 23 21 O 0.000000 22 H 2.041083 0.000000 23 H 3.096722 2.362291 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023261 0.670480 -0.667356 2 6 0 -2.023277 -0.670542 -0.667299 3 6 0 -0.806432 -1.295345 -0.024410 4 6 0 -0.697308 -0.776399 1.435415 5 6 0 -0.697383 0.776467 1.435372 6 6 0 -0.806420 1.295323 -0.024492 7 1 0 -0.833928 -2.389154 -0.039919 8 1 0 -2.817301 -1.273446 -1.100369 9 1 0 -2.817280 1.273361 -1.100468 10 1 0 -0.833922 2.389130 -0.040061 11 1 0 -1.530732 1.174056 2.023135 12 1 0 0.225292 1.169668 1.873310 13 1 0 -1.530523 -1.174055 2.023324 14 1 0 0.225487 -1.169455 1.873225 15 6 0 0.424259 -0.778643 -0.822360 16 8 0 1.676407 -1.147962 -0.244044 17 6 0 2.314356 0.000001 0.278793 18 6 0 0.424247 0.778636 -0.822357 19 1 0 2.264539 -0.000010 1.380831 20 1 0 3.365357 0.000014 -0.037105 21 8 0 1.676378 1.147966 -0.244013 22 1 0 0.404020 1.181144 -1.839639 23 1 0 0.404024 -1.181147 -1.839643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0134782 1.1787361 1.0788046 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 676.5247051100 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.001066 0.000003 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584676817 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000534920 -0.002161513 -0.001319889 2 6 -0.000531076 0.002162875 -0.001318748 3 6 0.001473845 -0.000737551 -0.000158879 4 6 0.000628042 -0.000019770 -0.000256794 5 6 0.000622186 0.000022096 -0.000253189 6 6 0.001455340 0.000746273 -0.000143792 7 1 0.000340672 0.000086421 -0.000575599 8 1 -0.000168388 -0.000202998 0.000728029 9 1 -0.000168279 0.000203391 0.000727749 10 1 0.000337915 -0.000085004 -0.000574549 11 1 -0.000008679 -0.000160710 -0.000137739 12 1 -0.000372819 0.000445596 0.000898826 13 1 -0.000008760 0.000161308 -0.000138389 14 1 -0.000374458 -0.000449354 0.000902143 15 6 -0.000372970 0.001389099 0.001200477 16 8 -0.000177202 0.000472428 -0.000069727 17 6 -0.000305082 0.000001790 -0.000483530 18 6 -0.000357435 -0.001400983 0.001186010 19 1 -0.000546525 -0.000000030 -0.000521736 20 1 0.000218048 0.000000228 0.000235579 21 8 -0.000174126 -0.000471857 -0.000068711 22 1 -0.000485731 0.000599885 0.000070308 23 1 -0.000489596 -0.000601620 0.000072150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162875 RMS 0.000701742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466733 RMS 0.000285412 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.91D-04 DEPred=-4.01D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4821D+00 3.4126D-01 Trust test= 1.22D+00 RLast= 1.14D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01054 0.01208 0.01768 0.01788 0.02106 Eigenvalues --- 0.02110 0.02249 0.02633 0.02756 0.03060 Eigenvalues --- 0.03518 0.03815 0.03963 0.04396 0.04605 Eigenvalues --- 0.05067 0.05094 0.05223 0.05483 0.05531 Eigenvalues --- 0.05662 0.06306 0.06384 0.06464 0.06940 Eigenvalues --- 0.07083 0.07231 0.07292 0.07481 0.07994 Eigenvalues --- 0.08613 0.09125 0.10195 0.11783 0.12952 Eigenvalues --- 0.14373 0.15422 0.15998 0.18524 0.20931 Eigenvalues --- 0.21156 0.24658 0.25111 0.26792 0.29896 Eigenvalues --- 0.31299 0.31869 0.32586 0.32855 0.33171 Eigenvalues --- 0.33737 0.34861 0.34907 0.35356 0.35365 Eigenvalues --- 0.36132 0.36685 0.36800 0.38237 0.38850 Eigenvalues --- 0.40168 0.43019 0.45968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.85077585D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30822 -0.30822 Iteration 1 RMS(Cart)= 0.00778555 RMS(Int)= 0.00009325 Iteration 2 RMS(Cart)= 0.00008424 RMS(Int)= 0.00004095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 -0.00147 0.00051 -0.00310 -0.00253 2.53163 R2 2.85618 0.00102 0.00252 0.00290 0.00544 2.86162 R3 2.05409 -0.00006 0.00000 -0.00021 -0.00021 2.05388 R4 2.85617 0.00102 0.00251 0.00291 0.00544 2.86162 R5 2.05409 -0.00007 0.00000 -0.00022 -0.00021 2.05388 R6 2.93504 0.00024 0.00330 -0.00026 0.00306 2.93811 R7 2.06786 -0.00009 0.00001 -0.00020 -0.00019 2.06767 R8 2.93870 -0.00135 -0.00368 -0.00371 -0.00744 2.93126 R9 2.93449 0.00019 0.00406 0.00000 0.00404 2.93853 R10 2.06838 -0.00012 -0.00021 -0.00038 -0.00060 2.06778 R11 2.06813 -0.00006 -0.00049 -0.00009 -0.00055 2.06757 R12 2.93504 0.00024 0.00330 -0.00026 0.00306 2.93810 R13 2.06838 -0.00012 -0.00021 -0.00038 -0.00059 2.06778 R14 2.06813 -0.00006 -0.00049 -0.00009 -0.00055 2.06757 R15 2.06786 -0.00009 0.00000 -0.00019 -0.00019 2.06767 R16 2.93857 -0.00133 -0.00371 -0.00337 -0.00712 2.93145 R17 4.53897 -0.00013 0.00497 0.00253 0.00755 4.54652 R18 4.53841 -0.00013 0.00499 0.00249 0.00754 4.54594 R19 2.69822 -0.00035 -0.00131 0.00087 -0.00047 2.69775 R20 2.94283 -0.00059 -0.00038 -0.00787 -0.00830 2.93453 R21 2.06775 0.00016 0.00154 0.00011 0.00164 2.06939 R22 2.67124 -0.00045 -0.00203 -0.00125 -0.00332 2.66793 R23 2.08468 -0.00006 0.00257 -0.00255 0.00000 2.08467 R24 2.07388 0.00015 0.00178 -0.00035 0.00143 2.07531 R25 2.67125 -0.00046 -0.00203 -0.00126 -0.00332 2.66793 R26 2.69822 -0.00035 -0.00131 0.00088 -0.00047 2.69775 R27 2.06775 0.00016 0.00153 0.00011 0.00165 2.06939 A1 1.99699 0.00004 -0.00016 0.00061 0.00039 1.99738 A2 2.15874 0.00027 0.00212 0.00072 0.00273 2.16146 A3 2.12738 -0.00030 -0.00192 -0.00106 -0.00310 2.12428 A4 1.99698 0.00004 -0.00017 0.00063 0.00041 1.99739 A5 2.15874 0.00027 0.00213 0.00071 0.00271 2.16145 A6 2.12739 -0.00031 -0.00192 -0.00107 -0.00311 2.12428 A7 1.89466 0.00000 -0.00428 -0.00269 -0.00701 1.88766 A8 1.96813 -0.00001 -0.00259 0.00252 -0.00005 1.96808 A9 1.85619 -0.00013 0.00388 -0.00257 0.00132 1.85752 A10 1.92738 0.00009 0.00216 0.00466 0.00681 1.93418 A11 1.89195 0.00004 0.00077 0.00192 0.00273 1.89469 A12 1.92276 0.00000 0.00017 -0.00409 -0.00395 1.91880 A13 1.91144 -0.00014 -0.00082 0.00049 -0.00036 1.91108 A14 1.90708 0.00002 0.00078 -0.00381 -0.00308 1.90400 A15 1.89151 0.00010 0.00168 0.00865 0.01044 1.90195 A16 1.94259 0.00000 -0.00169 -0.00185 -0.00351 1.93908 A17 1.93821 0.00018 0.00014 -0.00091 -0.00088 1.93732 A18 1.87184 -0.00016 0.00004 -0.00239 -0.00235 1.86950 A19 1.91144 -0.00014 -0.00082 0.00048 -0.00037 1.91107 A20 1.94257 0.00000 -0.00169 -0.00182 -0.00348 1.93909 A21 1.93824 0.00017 0.00015 -0.00094 -0.00091 1.93733 A22 1.90704 0.00002 0.00078 -0.00379 -0.00305 1.90399 A23 1.89156 0.00011 0.00168 0.00862 0.01041 1.90196 A24 1.87183 -0.00015 0.00003 -0.00237 -0.00233 1.86950 A25 1.89463 0.00000 -0.00428 -0.00267 -0.00699 1.88764 A26 1.96812 -0.00001 -0.00259 0.00253 -0.00004 1.96809 A27 1.85622 -0.00013 0.00389 -0.00263 0.00127 1.85749 A28 1.92737 0.00009 0.00217 0.00467 0.00682 1.93419 A29 1.89200 0.00004 0.00077 0.00187 0.00268 1.89468 A30 1.92274 0.00000 0.00016 -0.00402 -0.00390 1.91884 A31 2.04741 -0.00049 -0.00249 -0.00957 -0.01216 2.03525 A32 2.04766 -0.00049 -0.00250 -0.00961 -0.01221 2.03545 A33 1.98258 0.00005 0.00148 -0.00243 -0.00099 1.98159 A34 1.90949 0.00019 0.00082 0.00232 0.00313 1.91262 A35 1.91792 -0.00052 -0.00006 -0.00759 -0.00765 1.91026 A36 1.83243 -0.00002 -0.00033 0.00070 0.00038 1.83281 A37 1.87300 0.00010 0.00190 -0.00185 0.00002 1.87303 A38 1.94750 0.00023 -0.00393 0.00957 0.00566 1.95316 A39 1.91296 0.00005 -0.00037 -0.00049 -0.00090 1.91207 A40 1.92741 -0.00002 0.00152 -0.00139 0.00011 1.92752 A41 1.90260 0.00013 0.00169 0.00019 0.00187 1.90446 A42 1.89551 -0.00007 0.00033 -0.00110 -0.00076 1.89475 A43 1.90795 -0.00014 -0.00664 0.00350 -0.00312 1.90483 A44 1.92740 -0.00002 0.00152 -0.00138 0.00012 1.92753 A45 1.90261 0.00013 0.00169 0.00018 0.00186 1.90446 A46 1.90951 0.00019 0.00082 0.00228 0.00309 1.91261 A47 1.98259 0.00005 0.00148 -0.00244 -0.00099 1.98159 A48 1.91789 -0.00052 -0.00007 -0.00753 -0.00761 1.91028 A49 1.83243 -0.00001 -0.00033 0.00071 0.00038 1.83281 A50 1.94749 0.00023 -0.00392 0.00957 0.00566 1.95315 A51 1.87301 0.00009 0.00190 -0.00186 0.00002 1.87303 A52 1.01721 0.00024 -0.00015 -0.00153 -0.00180 1.01540 A53 1.81642 0.00010 0.00011 0.00983 0.01000 1.82642 A54 1.81642 0.00010 0.00012 0.00983 0.01000 1.82642 A55 1.91297 0.00005 -0.00037 -0.00050 -0.00090 1.91207 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -3.12830 -0.00016 -0.00258 -0.02258 -0.02523 3.12966 D3 3.12829 0.00016 0.00258 0.02257 0.02522 -3.12967 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 -1.00103 -0.00015 -0.00447 -0.00098 -0.00546 -1.00650 D6 3.14073 -0.00027 -0.00237 -0.00671 -0.00913 3.13160 D7 1.03155 -0.00018 -0.00363 -0.00149 -0.00514 1.02642 D8 2.15357 -0.00032 -0.00705 -0.02309 -0.03011 2.12345 D9 0.01214 -0.00043 -0.00495 -0.02882 -0.03378 -0.02164 D10 -2.09703 -0.00034 -0.00622 -0.02361 -0.02979 -2.12682 D11 1.00104 0.00015 0.00447 0.00095 0.00543 1.00647 D12 -3.14068 0.00027 0.00236 0.00665 0.00906 -3.13162 D13 -1.03150 0.00017 0.00364 0.00138 0.00503 -1.02647 D14 -2.15360 0.00032 0.00706 0.02311 0.03013 -2.12347 D15 -0.01214 0.00043 0.00495 0.02881 0.03376 0.02162 D16 2.09705 0.00034 0.00622 0.02355 0.02973 2.12677 D17 -0.95000 -0.00004 -0.00373 -0.00071 -0.00445 -0.95444 D18 1.18201 -0.00012 -0.00584 -0.00512 -0.01096 1.17105 D19 -3.06685 -0.00024 -0.00444 -0.00523 -0.00963 -3.07648 D20 -3.11593 -0.00010 0.00101 -0.00512 -0.00409 -3.12002 D21 -0.98393 -0.00017 -0.00110 -0.00952 -0.01060 -0.99453 D22 1.05040 -0.00029 0.00030 -0.00964 -0.00928 1.04112 D23 1.05938 -0.00017 -0.00098 -0.00415 -0.00514 1.05425 D24 -3.09180 -0.00025 -0.00309 -0.00855 -0.01165 -3.10344 D25 -1.05747 -0.00037 -0.00170 -0.00867 -0.01032 -1.06779 D26 3.01731 0.00006 -0.00162 0.00043 -0.00120 3.01611 D27 0.97626 -0.00008 -0.00266 -0.00050 -0.00316 0.97310 D28 -1.16758 -0.00016 0.00175 -0.00902 -0.00727 -1.17485 D29 0.98295 0.00011 0.00098 0.00394 0.00492 0.98788 D30 -1.05810 -0.00003 -0.00006 0.00302 0.00297 -1.05513 D31 3.08125 -0.00011 0.00434 -0.00550 -0.00114 3.08011 D32 -1.12778 -0.00003 -0.00226 -0.00049 -0.00273 -1.13051 D33 3.11436 -0.00017 -0.00329 -0.00142 -0.00469 3.10967 D34 0.97052 -0.00025 0.00111 -0.00993 -0.00880 0.96172 D35 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00007 D36 2.11046 -0.00007 -0.00066 -0.00559 -0.00628 2.10419 D37 -2.08858 -0.00015 -0.00164 -0.01041 -0.01210 -2.10068 D38 -2.11071 0.00007 0.00068 0.00566 0.00637 -2.10434 D39 -0.00015 0.00000 0.00001 0.00006 0.00006 -0.00009 D40 2.08399 -0.00008 -0.00097 -0.00476 -0.00576 2.07823 D41 2.08832 0.00015 0.00166 0.01050 0.01221 2.10053 D42 -2.08431 0.00008 0.00099 0.00490 0.00591 -2.07840 D43 -0.00017 0.00000 0.00001 0.00008 0.00008 -0.00008 D44 1.43391 -0.00019 -0.00303 -0.00927 -0.01223 1.42169 D45 -0.66635 -0.00019 -0.00317 -0.01486 -0.01797 -0.68432 D46 -2.79233 -0.00019 -0.00120 -0.01050 -0.01162 -2.80396 D47 0.95013 0.00004 0.00371 0.00071 0.00443 0.95455 D48 3.11602 0.00010 -0.00102 0.00514 0.00410 3.12013 D49 -1.05929 0.00018 0.00096 0.00422 0.00519 -1.05410 D50 -1.18183 0.00012 0.00582 0.00507 0.01090 -1.17093 D51 0.98407 0.00017 0.00109 0.00951 0.01058 0.99464 D52 3.09194 0.00025 0.00307 0.00859 0.01166 3.10360 D53 3.06704 0.00023 0.00443 0.00517 0.00956 3.07660 D54 -1.05024 0.00029 -0.00030 0.00960 0.00924 -1.04101 D55 1.05763 0.00037 0.00168 0.00868 0.01032 1.06795 D56 0.66642 0.00019 0.00317 0.01474 0.01784 0.68426 D57 -1.43389 0.00019 0.00302 0.00920 0.01215 -1.42174 D58 2.79238 0.00019 0.00120 0.01041 0.01153 2.80391 D59 -0.97621 0.00008 0.00267 0.00048 0.00315 -0.97305 D60 -3.01727 -0.00006 0.00163 -0.00042 0.00122 -3.01605 D61 1.16762 0.00015 -0.00174 0.00900 0.00726 1.17488 D62 1.05814 0.00003 0.00007 -0.00306 -0.00300 1.05514 D63 -0.98293 -0.00011 -0.00096 -0.00397 -0.00494 -0.98786 D64 -3.08122 0.00011 -0.00433 0.00545 0.00111 -3.08011 D65 -3.11431 0.00017 0.00330 0.00139 0.00467 -3.10964 D66 1.12781 0.00003 0.00226 0.00048 0.00274 1.13055 D67 -0.97048 0.00024 -0.00110 0.00991 0.00878 -0.96170 D68 -0.72147 -0.00022 -0.00346 -0.01648 -0.01990 -0.74137 D69 0.98955 -0.00012 -0.00340 -0.01086 -0.01421 0.97534 D70 0.72147 0.00022 0.00346 0.01651 0.01994 0.74141 D71 -0.98955 0.00011 0.00343 0.01088 0.01425 -0.97530 D72 -1.92931 -0.00026 0.00057 -0.00052 0.00006 -1.92925 D73 0.15620 0.00000 0.00217 0.00143 0.00359 0.15979 D74 2.23036 0.00030 -0.00161 0.01192 0.01032 2.24067 D75 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00002 D76 2.13367 0.00016 0.00200 -0.00124 0.00073 2.13439 D77 -2.12615 0.00037 0.00213 0.00165 0.00376 -2.12239 D78 -2.13373 -0.00016 -0.00201 0.00125 -0.00072 -2.13445 D79 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D80 2.02335 0.00022 0.00012 0.00288 0.00302 2.02637 D81 2.12610 -0.00037 -0.00213 -0.00165 -0.00376 2.12234 D82 -2.02338 -0.00022 -0.00012 -0.00291 -0.00304 -2.02643 D83 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 D84 1.85543 -0.00007 -0.00074 -0.00542 -0.00616 1.84926 D85 -2.33136 -0.00018 -0.00691 -0.00184 -0.00877 -2.34013 D86 -0.26045 0.00001 -0.00374 -0.00215 -0.00590 -0.26635 D87 -1.57439 -0.00008 -0.00112 0.00097 -0.00014 -1.57452 D88 -0.52251 0.00020 -0.00124 0.00223 0.00096 -0.52155 D89 2.61562 -0.00014 0.00005 -0.00061 -0.00053 2.61508 D90 -2.61569 0.00014 -0.00007 0.00065 0.00056 -2.61513 D91 0.52244 -0.00020 0.00123 -0.00220 -0.00093 0.52150 D92 1.57432 0.00008 0.00111 -0.00093 0.00016 1.57448 D93 0.26044 -0.00002 0.00374 0.00215 0.00589 0.26633 D94 -1.85545 0.00007 0.00073 0.00542 0.00616 -1.84928 D95 2.33134 0.00018 0.00691 0.00184 0.00876 2.34011 D96 1.92937 0.00025 -0.00056 0.00048 -0.00009 1.92928 D97 -0.15617 0.00000 -0.00216 -0.00141 -0.00357 -0.15974 D98 -2.23032 -0.00030 0.00161 -0.01189 -0.01029 -2.24062 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.044526 0.001800 NO RMS Displacement 0.007811 0.001200 NO Predicted change in Energy=-1.261698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990587 0.670073 -0.708948 2 6 0 -1.990636 -0.669608 -0.709165 3 6 0 -0.780501 -1.296334 -0.048938 4 6 0 -0.704260 -0.777668 1.414793 5 6 0 -0.704260 0.777334 1.415056 6 6 0 -0.780402 1.296478 -0.048508 7 1 0 -0.803849 -2.389976 -0.073297 8 1 0 -2.788189 -1.274793 -1.132170 9 1 0 -2.788085 1.275461 -1.131765 10 1 0 -0.803640 2.390131 -0.072521 11 1 0 -1.555109 1.171183 1.979205 12 1 0 0.202766 1.169367 1.884843 13 1 0 -1.555060 -1.171704 1.978884 14 1 0 0.202806 -1.169852 1.884372 15 6 0 0.459593 -0.776353 -0.822158 16 8 0 1.701413 -1.146326 -0.222986 17 6 0 2.326949 -0.000238 0.314031 18 6 0 0.459715 0.776534 -0.821915 19 1 0 2.251891 -0.000427 1.414636 20 1 0 3.386548 -0.000264 0.025407 21 8 0 1.701577 1.146126 -0.222588 22 1 0 0.453655 1.185275 -1.837830 23 1 0 0.453439 -1.184780 -1.838198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339681 0.000000 3 C 2.401391 1.514303 0.000000 4 C 2.874172 2.485486 1.554778 0.000000 5 C 2.485465 2.874147 2.539526 1.555002 0.000000 6 C 1.514303 2.401381 2.592812 2.539514 1.554776 7 H 3.343097 2.184596 1.094162 2.196330 3.500995 8 H 2.144246 1.086864 2.281374 3.328200 3.878447 9 H 1.086864 2.144250 3.437592 3.878482 3.328176 10 H 2.184601 3.343094 3.686613 3.500990 2.196333 11 H 2.768921 3.287177 3.286643 2.200120 1.094224 12 H 3.433343 3.862864 3.284205 2.198770 1.094114 13 H 3.287289 2.769014 2.174290 1.094223 2.200116 14 H 3.862849 3.433347 2.172689 1.094112 2.198763 15 C 2.847516 2.455155 1.551155 2.521607 2.962030 16 O 4.143227 3.754312 2.492527 2.933511 3.488684 17 C 4.487418 4.487374 3.386422 3.317273 3.317393 18 C 2.455214 2.847500 2.536220 2.961966 2.521681 19 H 4.791430 4.791385 3.607884 3.056621 3.056753 20 H 5.468291 5.468247 4.364587 4.389699 4.389817 21 O 3.754364 4.143197 3.486614 3.488560 2.933587 22 H 2.741191 3.269408 3.298736 3.971582 3.476845 23 H 3.269395 2.741098 2.176350 3.476773 3.971627 6 7 8 9 10 6 C 0.000000 7 H 3.686612 0.000000 8 H 3.437582 2.510468 0.000000 9 H 2.281376 4.300346 2.550255 0.000000 10 H 1.094163 4.780107 4.300344 2.510479 0.000000 11 H 2.174279 4.178398 4.145352 3.348020 2.502023 12 H 2.172699 4.185273 4.901234 4.249279 2.516821 13 H 3.286691 2.501990 3.348118 4.145493 4.178464 14 H 3.284130 2.516848 4.249305 4.901231 4.185193 15 C 2.536288 2.181939 3.300400 3.853987 3.490607 16 O 3.486710 2.800966 4.582537 5.181364 4.336411 17 C 3.386523 3.957621 5.466317 5.466380 3.957761 18 C 1.551255 3.490531 3.853970 3.300476 2.182052 19 H 3.607985 4.154688 5.789010 5.789077 4.154837 20 H 4.364685 4.824924 6.410287 6.410352 4.825065 21 O 2.492615 4.336296 5.181331 4.582619 2.801103 22 H 2.176451 4.180587 4.130308 3.318967 2.479674 23 H 3.298788 2.479545 3.318844 4.130293 4.180652 11 12 13 14 15 11 H 0.000000 12 H 1.760407 0.000000 13 H 2.342887 2.929062 0.000000 14 H 2.929113 2.339219 1.760405 0.000000 15 C 3.962267 3.343597 3.472890 2.747014 0.000000 16 O 4.563489 3.471501 3.931093 2.585988 1.427587 17 C 4.383538 2.889218 4.383384 2.888936 2.319546 18 C 3.472973 2.747158 3.962250 3.343413 1.552887 19 H 4.023016 2.405915 4.022827 2.405609 2.969451 20 H 5.441470 3.868076 5.441308 3.867804 3.144478 21 O 3.931224 2.586163 4.563386 3.471217 2.365996 22 H 4.313362 3.731151 4.915037 4.411840 2.208984 23 H 4.915017 4.412015 4.313276 3.731028 1.095074 16 17 18 19 20 16 O 0.000000 17 C 1.411807 0.000000 18 C 2.365993 2.319549 0.000000 19 H 2.073142 1.103162 2.969465 0.000000 20 H 2.053007 1.098205 3.144474 1.793713 0.000000 21 O 2.292453 1.411808 1.427589 2.073145 2.053007 22 H 3.098546 3.089527 1.095075 3.901035 3.671377 23 H 2.041526 3.089541 2.208987 3.901032 3.671407 21 22 23 21 O 0.000000 22 H 2.041531 0.000000 23 H 3.098575 2.370055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022010 0.669736 -0.669173 2 6 0 -2.021933 -0.669944 -0.669092 3 6 0 -0.801132 -1.296410 -0.028546 4 6 0 -0.701083 -0.777409 1.433632 5 6 0 -0.701230 0.777593 1.433550 6 6 0 -0.801278 1.296403 -0.028693 7 1 0 -0.824768 -2.390059 -0.052277 8 1 0 -2.826218 -1.275299 -1.078901 9 1 0 -2.826355 1.274956 -1.079064 10 1 0 -0.825010 2.390047 -0.052567 11 1 0 -1.542805 1.171489 2.011411 12 1 0 0.213297 1.169816 1.888397 13 1 0 -1.542534 -1.171398 2.011610 14 1 0 0.213556 -1.169403 1.888446 15 6 0 0.426139 -0.776487 -0.821999 16 8 0 1.677600 -1.146210 -0.243073 17 6 0 2.311697 0.000057 0.283417 18 6 0 0.426114 0.776401 -0.822103 19 1 0 2.254596 0.000108 1.385100 20 1 0 3.366449 0.000066 -0.022447 21 8 0 1.677547 1.146243 -0.243188 22 1 0 0.403450 1.184914 -1.837875 23 1 0 0.403457 -1.185142 -1.837712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153363 1.1793418 1.0792419 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 676.7069484974 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000777 -0.000012 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584808922 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000084057 -0.000145865 -0.000118244 2 6 0.000077610 0.000145223 -0.000117725 3 6 0.000114795 0.000394695 0.000454607 4 6 -0.000105312 0.000517793 -0.000480028 5 6 -0.000101078 -0.000516572 -0.000483232 6 6 0.000142111 -0.000410115 0.000433986 7 1 0.000005535 0.000096256 0.000076655 8 1 -0.000037988 -0.000046518 0.000105518 9 1 -0.000038394 0.000046037 0.000105899 10 1 0.000009072 -0.000097892 0.000074044 11 1 -0.000146778 -0.000017543 0.000075037 12 1 0.000094353 0.000677712 0.000179260 13 1 -0.000147202 0.000017126 0.000075008 14 1 0.000093508 -0.000679368 0.000179846 15 6 -0.000016656 -0.000632083 -0.000203165 16 8 -0.000014279 -0.000499010 -0.000376370 17 6 0.000787234 -0.000000497 0.000449588 18 6 -0.000039756 0.000648716 -0.000182997 19 1 -0.000607519 0.000000825 -0.000325112 20 1 -0.000260422 -0.000000003 0.000010253 21 8 -0.000019767 0.000498753 -0.000376751 22 1 0.000061735 -0.000209363 0.000223336 23 1 0.000065141 0.000211692 0.000220586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787234 RMS 0.000300061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376669 RMS 0.000118340 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.32D-04 DEPred=-1.26D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.4821D+00 3.5976D-01 Trust test= 1.05D+00 RLast= 1.20D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01030 0.01058 0.01751 0.01765 0.02106 Eigenvalues --- 0.02157 0.02263 0.02630 0.02900 0.02991 Eigenvalues --- 0.03507 0.03780 0.03975 0.04401 0.04645 Eigenvalues --- 0.05062 0.05081 0.05294 0.05495 0.05534 Eigenvalues --- 0.05650 0.06209 0.06360 0.06465 0.06856 Eigenvalues --- 0.07079 0.07247 0.07333 0.07469 0.08003 Eigenvalues --- 0.08616 0.09458 0.10258 0.11802 0.13036 Eigenvalues --- 0.14408 0.15322 0.15998 0.18518 0.21036 Eigenvalues --- 0.21405 0.25022 0.25160 0.26818 0.29989 Eigenvalues --- 0.31389 0.32272 0.32586 0.32793 0.33195 Eigenvalues --- 0.33991 0.34861 0.34913 0.35356 0.35381 Eigenvalues --- 0.36589 0.36800 0.36994 0.38438 0.38841 Eigenvalues --- 0.40157 0.43459 0.45835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.67190513D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01799 0.01570 -0.03369 Iteration 1 RMS(Cart)= 0.00242466 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53163 -0.00031 0.00001 -0.00034 -0.00032 2.53130 R2 2.86162 -0.00012 0.00037 0.00007 0.00044 2.86206 R3 2.05388 0.00001 0.00000 0.00002 0.00001 2.05389 R4 2.86162 -0.00012 0.00037 0.00006 0.00043 2.86205 R5 2.05388 0.00001 0.00000 0.00002 0.00002 2.05389 R6 2.93811 -0.00034 0.00042 -0.00145 -0.00103 2.93707 R7 2.06767 -0.00010 0.00000 -0.00029 -0.00030 2.06737 R8 2.93126 0.00006 -0.00054 0.00015 -0.00040 2.93086 R9 2.93853 -0.00016 0.00052 -0.00065 -0.00014 2.93839 R10 2.06778 0.00015 -0.00003 0.00045 0.00041 2.06820 R11 2.06757 0.00027 -0.00006 0.00068 0.00062 2.06819 R12 2.93810 -0.00034 0.00042 -0.00144 -0.00103 2.93707 R13 2.06778 0.00015 -0.00003 0.00045 0.00041 2.06820 R14 2.06757 0.00027 -0.00006 0.00068 0.00062 2.06820 R15 2.06767 -0.00010 0.00000 -0.00030 -0.00030 2.06737 R16 2.93145 0.00003 -0.00053 -0.00032 -0.00086 2.93059 R17 4.54652 0.00008 0.00068 0.00229 0.00297 4.54949 R18 4.54594 0.00009 0.00068 0.00246 0.00315 4.54909 R19 2.69775 -0.00009 -0.00015 0.00054 0.00039 2.69814 R20 2.93453 0.00038 -0.00019 -0.00116 -0.00136 2.93317 R21 2.06939 -0.00028 0.00020 -0.00083 -0.00063 2.06876 R22 2.66793 0.00036 -0.00028 0.00139 0.00111 2.66903 R23 2.08467 -0.00012 0.00028 -0.00049 -0.00021 2.08447 R24 2.07531 -0.00025 0.00022 -0.00089 -0.00067 2.07464 R25 2.66793 0.00036 -0.00028 0.00140 0.00111 2.66904 R26 2.69775 -0.00009 -0.00015 0.00054 0.00038 2.69813 R27 2.06939 -0.00029 0.00020 -0.00083 -0.00063 2.06876 A1 1.99738 0.00001 -0.00001 -0.00064 -0.00066 1.99671 A2 2.16146 0.00004 0.00028 0.00051 0.00078 2.16225 A3 2.12428 -0.00006 -0.00027 0.00008 -0.00020 2.12409 A4 1.99739 0.00001 -0.00001 -0.00068 -0.00070 1.99669 A5 2.16145 0.00004 0.00028 0.00053 0.00080 2.16226 A6 2.12428 -0.00005 -0.00027 0.00009 -0.00018 2.12410 A7 1.88766 -0.00007 -0.00059 -0.00137 -0.00197 1.88569 A8 1.96808 -0.00003 -0.00028 -0.00037 -0.00065 1.96743 A9 1.85752 0.00002 0.00045 0.00048 0.00093 1.85845 A10 1.93418 -0.00004 0.00036 -0.00111 -0.00075 1.93343 A11 1.89469 0.00018 0.00013 0.00255 0.00269 1.89737 A12 1.91880 -0.00005 -0.00005 0.00000 -0.00006 1.91875 A13 1.91108 0.00001 -0.00010 -0.00039 -0.00049 1.91059 A14 1.90400 0.00003 0.00003 -0.00041 -0.00039 1.90361 A15 1.90195 -0.00010 0.00037 -0.00079 -0.00040 1.90154 A16 1.93908 -0.00007 -0.00025 -0.00063 -0.00088 1.93820 A17 1.93732 0.00016 0.00000 0.00221 0.00220 1.93952 A18 1.86950 -0.00003 -0.00004 -0.00002 -0.00006 1.86944 A19 1.91107 0.00001 -0.00010 -0.00037 -0.00048 1.91059 A20 1.93909 -0.00007 -0.00025 -0.00066 -0.00091 1.93818 A21 1.93733 0.00016 0.00000 0.00223 0.00222 1.93955 A22 1.90399 0.00003 0.00003 -0.00042 -0.00040 1.90359 A23 1.90196 -0.00010 0.00037 -0.00077 -0.00039 1.90158 A24 1.86950 -0.00003 -0.00004 -0.00004 -0.00008 1.86942 A25 1.88764 -0.00008 -0.00059 -0.00137 -0.00197 1.88566 A26 1.96809 -0.00002 -0.00028 -0.00039 -0.00067 1.96741 A27 1.85749 0.00003 0.00045 0.00055 0.00100 1.85850 A28 1.93419 -0.00004 0.00036 -0.00112 -0.00076 1.93342 A29 1.89468 0.00018 0.00013 0.00260 0.00274 1.89742 A30 1.91884 -0.00006 -0.00005 -0.00008 -0.00014 1.91870 A31 2.03525 -0.00028 -0.00049 -0.00442 -0.00491 2.03034 A32 2.03545 -0.00028 -0.00049 -0.00444 -0.00494 2.03052 A33 1.98159 0.00000 0.00014 0.00111 0.00125 1.98284 A34 1.91262 -0.00014 0.00015 -0.00048 -0.00034 1.91228 A35 1.91026 0.00012 -0.00014 0.00085 0.00070 1.91096 A36 1.83281 0.00010 -0.00003 0.00067 0.00064 1.83345 A37 1.87303 -0.00007 0.00021 -0.00062 -0.00041 1.87262 A38 1.95316 -0.00002 -0.00033 -0.00159 -0.00192 1.95124 A39 1.91207 -0.00019 -0.00006 -0.00162 -0.00169 1.91038 A40 1.92752 -0.00011 0.00017 -0.00022 -0.00005 1.92748 A41 1.90446 -0.00006 0.00022 -0.00029 -0.00007 1.90440 A42 1.89475 0.00017 0.00002 0.00020 0.00022 1.89497 A43 1.90483 0.00017 -0.00078 0.00080 0.00002 1.90484 A44 1.92753 -0.00011 0.00017 -0.00023 -0.00006 1.92747 A45 1.90446 -0.00005 0.00022 -0.00028 -0.00007 1.90440 A46 1.91261 -0.00013 0.00015 -0.00043 -0.00029 1.91232 A47 1.98159 0.00000 0.00014 0.00110 0.00125 1.98284 A48 1.91028 0.00012 -0.00014 0.00079 0.00065 1.91092 A49 1.83281 0.00010 -0.00003 0.00066 0.00063 1.83344 A50 1.95315 -0.00002 -0.00033 -0.00158 -0.00190 1.95125 A51 1.87303 -0.00007 0.00021 -0.00062 -0.00041 1.87262 A52 1.01540 0.00015 -0.00005 0.00153 0.00147 1.01688 A53 1.82642 0.00022 0.00019 0.00445 0.00464 1.83107 A54 1.82642 0.00022 0.00019 0.00449 0.00469 1.83111 A55 1.91207 -0.00019 -0.00006 -0.00162 -0.00168 1.91038 D1 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D2 3.12966 -0.00010 -0.00074 -0.00489 -0.00564 3.12402 D3 -3.12967 0.00010 0.00074 0.00491 0.00566 -3.12402 D4 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D5 -1.00650 -0.00004 -0.00059 -0.00193 -0.00251 -1.00901 D6 3.13160 0.00008 -0.00042 0.00073 0.00030 3.13190 D7 1.02642 0.00015 -0.00049 0.00070 0.00021 1.02662 D8 2.12345 -0.00014 -0.00131 -0.00675 -0.00806 2.11540 D9 -0.02164 -0.00001 -0.00115 -0.00409 -0.00524 -0.02688 D10 -2.12682 0.00005 -0.00122 -0.00412 -0.00534 -2.13215 D11 1.00647 0.00004 0.00059 0.00199 0.00258 1.00905 D12 -3.13162 -0.00008 0.00042 -0.00064 -0.00021 -3.13183 D13 -1.02647 -0.00014 0.00049 -0.00054 -0.00005 -1.02652 D14 -2.12347 0.00014 0.00131 0.00673 0.00804 -2.11543 D15 0.02162 0.00001 0.00115 0.00410 0.00525 0.02688 D16 2.12677 -0.00005 0.00121 0.00420 0.00541 2.13219 D17 -0.95444 -0.00003 -0.00049 -0.00200 -0.00248 -0.95693 D18 1.17105 -0.00010 -0.00084 -0.00328 -0.00412 1.16693 D19 -3.07648 -0.00017 -0.00066 -0.00398 -0.00463 -3.08111 D20 -3.12002 0.00008 0.00004 0.00012 0.00016 -3.11986 D21 -0.99453 0.00001 -0.00031 -0.00116 -0.00147 -0.99600 D22 1.04112 -0.00006 -0.00013 -0.00185 -0.00198 1.03914 D23 1.05425 0.00005 -0.00020 -0.00083 -0.00103 1.05321 D24 -3.10344 -0.00001 -0.00055 -0.00212 -0.00267 -3.10611 D25 -1.06779 -0.00009 -0.00037 -0.00281 -0.00318 -1.07097 D26 3.01611 0.00009 -0.00020 0.00197 0.00176 3.01787 D27 0.97310 0.00005 -0.00035 0.00076 0.00041 0.97351 D28 -1.17485 0.00009 0.00006 0.00250 0.00256 -1.17228 D29 0.98788 0.00007 0.00020 0.00205 0.00225 0.99012 D30 -1.05513 0.00004 0.00005 0.00085 0.00090 -1.05424 D31 3.08011 0.00007 0.00045 0.00259 0.00304 3.08315 D32 -1.13051 0.00004 -0.00030 0.00181 0.00151 -1.12900 D33 3.10967 0.00001 -0.00044 0.00060 0.00016 3.10983 D34 0.96172 0.00004 -0.00004 0.00235 0.00231 0.96403 D35 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D36 2.10419 -0.00001 -0.00019 -0.00120 -0.00138 2.10280 D37 -2.10068 0.00001 -0.00040 -0.00022 -0.00062 -2.10130 D38 -2.10434 0.00000 0.00019 0.00117 0.00137 -2.10298 D39 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D40 2.07823 0.00002 -0.00021 0.00096 0.00074 2.07897 D41 2.10053 -0.00002 0.00040 0.00017 0.00057 2.10110 D42 -2.07840 -0.00002 0.00021 -0.00103 -0.00081 -2.07921 D43 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D44 1.42169 0.00003 -0.00055 -0.00089 -0.00144 1.42025 D45 -0.68432 -0.00001 -0.00067 -0.00128 -0.00194 -0.68626 D46 -2.80396 -0.00001 -0.00034 -0.00180 -0.00214 -2.80610 D47 0.95455 0.00003 0.00049 0.00197 0.00245 0.95701 D48 3.12013 -0.00008 -0.00004 -0.00019 -0.00023 3.11990 D49 -1.05410 -0.00006 0.00020 0.00069 0.00089 -1.05321 D50 -1.17093 0.00010 0.00083 0.00328 0.00412 -1.16682 D51 0.99464 -0.00001 0.00031 0.00113 0.00144 0.99608 D52 3.10360 0.00001 0.00055 0.00201 0.00255 3.10616 D53 3.07660 0.00018 0.00066 0.00400 0.00464 3.08125 D54 -1.04101 0.00006 0.00013 0.00184 0.00197 -1.03904 D55 1.06795 0.00009 0.00037 0.00272 0.00308 1.07104 D56 0.68426 0.00002 0.00067 0.00139 0.00206 0.68632 D57 -1.42174 -0.00003 0.00055 0.00096 0.00150 -1.42024 D58 2.80391 0.00001 0.00034 0.00189 0.00222 2.80613 D59 -0.97305 -0.00005 0.00035 -0.00074 -0.00040 -0.97345 D60 -3.01605 -0.00008 0.00020 -0.00198 -0.00177 -3.01783 D61 1.17488 -0.00009 -0.00006 -0.00248 -0.00253 1.17235 D62 1.05514 -0.00004 -0.00005 -0.00077 -0.00082 1.05432 D63 -0.98786 -0.00007 -0.00019 -0.00200 -0.00220 -0.99006 D64 -3.08011 -0.00007 -0.00045 -0.00250 -0.00296 -3.08307 D65 -3.10964 -0.00001 0.00044 -0.00056 -0.00012 -3.10975 D66 1.13055 -0.00004 0.00030 -0.00179 -0.00150 1.12905 D67 -0.96170 -0.00004 0.00004 -0.00229 -0.00225 -0.96395 D68 -0.74137 0.00000 -0.00074 -0.00113 -0.00186 -0.74323 D69 0.97534 0.00016 -0.00063 0.00186 0.00125 0.97659 D70 0.74141 0.00000 0.00074 0.00109 0.00182 0.74323 D71 -0.97530 -0.00016 0.00063 -0.00182 -0.00121 -0.97650 D72 -1.92925 0.00012 0.00006 0.00284 0.00290 -1.92635 D73 0.15979 0.00002 0.00030 0.00330 0.00360 0.16340 D74 2.24067 0.00001 0.00001 0.00151 0.00152 2.24219 D75 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D76 2.13439 -0.00001 0.00023 0.00145 0.00168 2.13607 D77 -2.12239 -0.00004 0.00030 0.00032 0.00062 -2.12178 D78 -2.13445 0.00001 -0.00023 -0.00148 -0.00171 -2.13616 D79 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D80 2.02637 -0.00003 0.00007 -0.00113 -0.00107 2.02530 D81 2.12234 0.00004 -0.00030 -0.00035 -0.00065 2.12170 D82 -2.02643 0.00003 -0.00007 0.00113 0.00106 -2.02537 D83 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D84 1.84926 -0.00016 -0.00019 -0.00585 -0.00604 1.84322 D85 -2.34013 -0.00005 -0.00091 -0.00518 -0.00610 -2.34622 D86 -0.26635 -0.00005 -0.00052 -0.00557 -0.00609 -0.27244 D87 -1.57452 -0.00014 -0.00012 -0.00150 -0.00163 -1.57615 D88 -0.52155 0.00008 -0.00012 0.00146 0.00135 -0.52020 D89 2.61508 -0.00011 0.00000 -0.00152 -0.00153 2.61356 D90 -2.61513 0.00011 0.00000 0.00144 0.00145 -2.61368 D91 0.52150 -0.00008 0.00012 -0.00153 -0.00142 0.52008 D92 1.57448 0.00014 0.00012 0.00143 0.00156 1.57603 D93 0.26633 0.00006 0.00051 0.00557 0.00609 0.27241 D94 -1.84928 0.00015 0.00019 0.00585 0.00604 -1.84325 D95 2.34011 0.00005 0.00091 0.00518 0.00609 2.34620 D96 1.92928 -0.00012 -0.00006 -0.00277 -0.00283 1.92645 D97 -0.15974 -0.00002 -0.00030 -0.00329 -0.00359 -0.16333 D98 -2.24062 -0.00001 -0.00001 -0.00151 -0.00152 -2.24214 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.012212 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-1.295468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989700 0.669959 -0.708169 2 6 0 -1.989828 -0.669550 -0.708333 3 6 0 -0.778417 -1.295456 -0.049144 4 6 0 -0.705500 -0.777653 1.414480 5 6 0 -0.705429 0.777277 1.414698 6 6 0 -0.778202 1.295503 -0.048785 7 1 0 -0.801914 -2.388944 -0.073226 8 1 0 -2.789823 -1.275436 -1.125708 9 1 0 -2.789601 1.276089 -1.125369 10 1 0 -0.801554 2.388998 -0.072556 11 1 0 -1.558790 1.170336 1.976023 12 1 0 0.199747 1.171668 1.886837 13 1 0 -1.558827 -1.170813 1.975784 14 1 0 0.199711 -1.172226 1.886398 15 6 0 0.461203 -0.775970 -0.823035 16 8 0 1.704346 -1.146860 -0.226688 17 6 0 2.327913 -0.000208 0.312947 18 6 0 0.461278 0.776197 -0.822731 19 1 0 2.248596 -0.000440 1.413145 20 1 0 3.388276 -0.000188 0.028510 21 8 0 1.704434 1.146728 -0.226193 22 1 0 0.454000 1.182917 -1.839089 23 1 0 0.453856 -1.182287 -1.839555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339509 0.000000 3 C 2.400912 1.514532 0.000000 4 C 2.872349 2.483450 1.554231 0.000000 5 C 2.483432 2.872324 2.538579 1.554929 0.000000 6 C 1.514536 2.400932 2.590959 2.538583 1.554232 7 H 3.342286 2.184220 1.094005 2.195182 3.499740 8 H 2.144550 1.086872 2.281478 3.323364 3.874530 9 H 1.086872 2.144543 3.437436 3.874554 3.323330 10 H 2.184214 3.342293 3.684601 3.499740 2.195178 11 H 2.764226 3.282794 3.284876 2.199566 1.094443 12 H 3.432120 3.862542 3.285046 2.200555 1.094442 13 H 3.282940 2.764329 2.173686 1.094443 2.199581 14 H 3.862505 3.432113 2.172152 1.094441 2.200532 15 C 2.847953 2.456021 1.550945 2.523425 2.963284 16 O 4.144712 3.755893 2.493535 2.938895 3.493346 17 C 4.487047 4.487084 3.384976 3.319546 3.319564 18 C 2.455953 2.848015 2.535158 2.963264 2.523350 19 H 4.786707 4.786712 3.602522 3.054626 3.054686 20 H 5.469408 5.469460 4.364067 4.391397 4.391400 21 O 3.755827 4.144743 3.487142 3.493255 2.938785 22 H 2.741127 3.268415 3.296223 3.971647 3.477922 23 H 3.268305 2.741196 2.176436 3.478013 3.971648 6 7 8 9 10 6 C 0.000000 7 H 3.684604 0.000000 8 H 3.437456 2.509860 0.000000 9 H 2.281476 4.300043 2.551524 0.000000 10 H 1.094003 4.777942 4.300048 2.509843 0.000000 11 H 2.173668 4.176212 4.137387 3.338369 2.501043 12 H 2.172177 4.186063 4.899109 4.245054 2.514700 13 H 3.284961 2.501040 3.338495 4.137545 4.176292 14 H 3.284956 2.514714 4.245085 4.899079 4.185970 15 C 2.535072 2.181596 3.303066 3.856175 3.489241 16 O 3.487095 2.801368 4.585011 5.184001 4.336541 17 C 3.384918 3.956135 5.466915 5.466867 3.956069 18 C 1.550801 3.489345 3.856248 3.302983 2.181430 19 H 3.602528 4.149682 5.784207 5.784203 4.149715 20 H 4.363981 4.824334 6.413063 6.412994 4.824220 21 O 2.493409 4.336606 5.184047 4.584932 2.801216 22 H 2.176278 4.177772 4.132166 3.322503 2.480259 23 H 3.296098 2.480503 3.322605 4.132032 4.177609 11 12 13 14 15 11 H 0.000000 12 H 1.760797 0.000000 13 H 2.341149 2.930479 0.000000 14 H 2.930521 2.343893 1.760809 0.000000 15 C 3.962726 3.347396 3.474163 2.750714 0.000000 16 O 4.568302 3.479422 3.936973 2.594167 1.427793 17 C 4.386622 2.894739 4.386581 2.894584 2.318807 18 C 3.474053 2.750737 3.962746 3.347260 1.552167 19 H 4.022901 2.407489 4.022785 2.407276 2.965926 20 H 5.443932 3.872124 5.443902 3.871998 3.145588 21 O 3.936869 2.594147 4.568213 3.479193 2.366138 22 H 4.313532 3.734607 4.913733 4.414818 2.206730 23 H 4.913675 4.414937 4.313680 3.734624 1.094742 16 17 18 19 20 16 O 0.000000 17 C 1.412392 0.000000 18 C 2.366143 2.318814 0.000000 19 H 2.073533 1.103053 2.965942 0.000000 20 H 2.053193 1.097850 3.145585 1.793345 0.000000 21 O 2.293588 1.412396 1.427791 2.073532 2.053197 22 H 3.096944 3.089109 1.094740 3.898452 3.673913 23 H 2.041157 3.089121 2.206727 3.898449 3.673941 21 22 23 21 O 0.000000 22 H 2.041158 0.000000 23 H 3.096965 2.365204 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020660 0.669748 -0.671735 2 6 0 -2.020721 -0.669761 -0.671667 3 6 0 -0.800002 -1.295493 -0.029709 4 6 0 -0.706251 -0.777433 1.432638 5 6 0 -0.706259 0.777496 1.432587 6 6 0 -0.799917 1.295466 -0.029799 7 1 0 -0.823783 -2.388986 -0.053266 8 1 0 -2.826554 -1.275758 -1.077489 9 1 0 -2.826460 1.275766 -1.077592 10 1 0 -0.823662 2.388956 -0.053422 11 1 0 -1.551550 1.170610 2.005954 12 1 0 0.205536 1.172013 1.891705 13 1 0 -1.551468 -1.170539 2.006119 14 1 0 0.205616 -1.171880 1.891670 15 6 0 0.428432 -0.776080 -0.821284 16 8 0 1.679970 -1.146805 -0.242658 17 6 0 2.311108 -0.000029 0.287834 18 6 0 0.428430 0.776087 -0.821249 19 1 0 2.247484 -0.000075 1.389051 20 1 0 3.367308 -0.000006 -0.011693 21 8 0 1.679945 1.146783 -0.242559 22 1 0 0.406641 1.182632 -1.837469 23 1 0 0.406613 -1.182572 -1.837526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157711 1.1785559 1.0786680 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 676.6432864101 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000883 0.000019 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584824684 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.000098790 -0.000008913 -0.000077186 2 6 0.000107903 0.000010787 -0.000078610 3 6 -0.000201348 0.000036129 0.000185084 4 6 0.000200751 0.000448435 -0.000220722 5 6 0.000191557 -0.000445944 -0.000214716 6 6 -0.000241302 -0.000015957 0.000214237 7 1 0.000027569 -0.000033480 0.000033342 8 1 0.000012525 -0.000015494 -0.000016632 9 1 0.000013127 0.000016223 -0.000017443 10 1 0.000021772 0.000036462 0.000037262 11 1 0.000015985 0.000004852 0.000018808 12 1 0.000009407 0.000416224 0.000185804 13 1 0.000016172 -0.000004409 0.000018773 14 1 0.000007788 -0.000419522 0.000188564 15 6 -0.000002388 -0.000739758 -0.000060511 16 8 -0.000047286 0.000018431 -0.000221270 17 6 0.000549781 0.000001864 0.000478463 18 6 0.000030671 0.000715992 -0.000089419 19 1 -0.000619795 0.000000292 -0.000281215 20 1 -0.000134810 -0.000000164 -0.000084776 21 8 -0.000039824 -0.000018289 -0.000218952 22 1 -0.000005476 0.000058466 0.000107899 23 1 -0.000011569 -0.000062228 0.000113217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739758 RMS 0.000223279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573286 RMS 0.000078592 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.58D-05 DEPred=-1.30D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.4821D+00 9.6302D-02 Trust test= 1.22D+00 RLast= 3.21D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00928 0.01059 0.01640 0.01765 0.02085 Eigenvalues --- 0.02106 0.02268 0.02632 0.02842 0.03087 Eigenvalues --- 0.03504 0.03687 0.03977 0.04403 0.04788 Eigenvalues --- 0.05055 0.05080 0.05282 0.05531 0.05543 Eigenvalues --- 0.05653 0.05967 0.06359 0.06470 0.06662 Eigenvalues --- 0.07077 0.07259 0.07438 0.07520 0.07994 Eigenvalues --- 0.08598 0.09705 0.10113 0.11795 0.13276 Eigenvalues --- 0.14418 0.15221 0.15996 0.18516 0.21029 Eigenvalues --- 0.22695 0.24674 0.25186 0.26817 0.29999 Eigenvalues --- 0.31228 0.31868 0.32586 0.32786 0.33342 Eigenvalues --- 0.33754 0.34861 0.34960 0.35356 0.35370 Eigenvalues --- 0.36241 0.36590 0.36801 0.37972 0.38832 Eigenvalues --- 0.40148 0.43098 0.46707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.42834223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35602 -0.28443 -0.12082 0.04923 Iteration 1 RMS(Cart)= 0.00159228 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53130 0.00004 -0.00038 0.00018 -0.00020 2.53110 R2 2.86206 -0.00004 0.00014 0.00035 0.00049 2.86255 R3 2.05389 0.00001 -0.00001 0.00003 0.00002 2.05391 R4 2.86205 -0.00004 0.00014 0.00037 0.00051 2.86256 R5 2.05389 0.00001 -0.00001 0.00003 0.00002 2.05391 R6 2.93707 -0.00002 -0.00068 0.00018 -0.00050 2.93657 R7 2.06737 0.00003 -0.00012 0.00010 -0.00002 2.06735 R8 2.93086 -0.00006 -0.00009 -0.00044 -0.00053 2.93034 R9 2.93839 -0.00004 -0.00041 0.00002 -0.00039 2.93800 R10 2.06820 0.00000 0.00014 0.00003 0.00017 2.06837 R11 2.06819 0.00010 0.00026 0.00015 0.00041 2.06860 R12 2.93707 -0.00003 -0.00067 0.00017 -0.00051 2.93657 R13 2.06820 0.00000 0.00014 0.00003 0.00017 2.06837 R14 2.06820 0.00010 0.00026 0.00015 0.00041 2.06861 R15 2.06737 0.00004 -0.00012 0.00011 -0.00001 2.06735 R16 2.93059 -0.00001 -0.00022 0.00040 0.00017 2.93076 R17 4.54949 -0.00001 0.00081 -0.00360 -0.00279 4.54671 R18 4.54909 -0.00002 0.00086 -0.00378 -0.00291 4.54618 R19 2.69814 -0.00012 0.00031 -0.00044 -0.00012 2.69802 R20 2.93317 0.00057 -0.00102 0.00259 0.00158 2.93475 R21 2.06876 -0.00008 -0.00035 -0.00002 -0.00037 2.06839 R22 2.66903 0.00011 0.00048 0.00014 0.00062 2.66965 R23 2.08447 -0.00015 -0.00048 0.00029 -0.00019 2.08428 R24 2.07464 -0.00011 -0.00042 -0.00008 -0.00050 2.07414 R25 2.66904 0.00010 0.00048 0.00013 0.00061 2.66965 R26 2.69813 -0.00012 0.00031 -0.00042 -0.00011 2.69803 R27 2.06876 -0.00008 -0.00035 -0.00001 -0.00036 2.06840 A1 1.99671 0.00003 -0.00018 0.00007 -0.00011 1.99660 A2 2.16225 0.00000 0.00013 0.00047 0.00059 2.16284 A3 2.12409 -0.00003 0.00001 -0.00055 -0.00055 2.12354 A4 1.99669 0.00003 -0.00019 0.00013 -0.00006 1.99663 A5 2.16226 0.00000 0.00014 0.00044 0.00056 2.16282 A6 2.12410 -0.00003 0.00002 -0.00057 -0.00057 2.12353 A7 1.88569 0.00005 -0.00052 0.00053 0.00001 1.88570 A8 1.96743 0.00003 0.00018 -0.00011 0.00007 1.96749 A9 1.85845 -0.00008 -0.00019 -0.00049 -0.00068 1.85776 A10 1.93343 -0.00001 -0.00013 0.00011 -0.00001 1.93342 A11 1.89737 0.00003 0.00103 0.00010 0.00113 1.89850 A12 1.91875 -0.00001 -0.00033 -0.00015 -0.00048 1.91827 A13 1.91059 0.00004 -0.00007 0.00017 0.00010 1.91069 A14 1.90361 -0.00001 -0.00048 -0.00019 -0.00068 1.90294 A15 1.90154 -0.00003 0.00033 -0.00046 -0.00013 1.90141 A16 1.93820 -0.00006 -0.00029 -0.00099 -0.00128 1.93692 A17 1.93952 0.00011 0.00070 0.00249 0.00317 1.94270 A18 1.86944 -0.00005 -0.00019 -0.00106 -0.00125 1.86818 A19 1.91059 0.00004 -0.00006 0.00014 0.00008 1.91067 A20 1.93818 -0.00005 -0.00030 -0.00094 -0.00124 1.93694 A21 1.93955 0.00011 0.00070 0.00243 0.00313 1.94268 A22 1.90359 -0.00002 -0.00049 -0.00016 -0.00065 1.90294 A23 1.90158 -0.00003 0.00034 -0.00050 -0.00017 1.90141 A24 1.86942 -0.00005 -0.00020 -0.00102 -0.00122 1.86820 A25 1.88566 0.00006 -0.00052 0.00054 0.00003 1.88569 A26 1.96741 0.00003 0.00017 -0.00007 0.00009 1.96751 A27 1.85850 -0.00009 -0.00017 -0.00062 -0.00079 1.85771 A28 1.93342 -0.00001 -0.00013 0.00013 0.00000 1.93343 A29 1.89742 0.00002 0.00104 0.00000 0.00103 1.89845 A30 1.91870 -0.00001 -0.00036 0.00001 -0.00035 1.91835 A31 2.03034 -0.00022 -0.00222 -0.00357 -0.00579 2.02455 A32 2.03052 -0.00022 -0.00223 -0.00360 -0.00582 2.02470 A33 1.98284 0.00006 0.00014 0.00070 0.00084 1.98368 A34 1.91228 -0.00006 -0.00003 -0.00024 -0.00027 1.91202 A35 1.91096 -0.00002 -0.00029 -0.00033 -0.00062 1.91034 A36 1.83345 -0.00005 0.00031 -0.00059 -0.00028 1.83316 A37 1.87262 -0.00001 -0.00045 0.00014 -0.00030 1.87231 A38 1.95124 0.00008 0.00035 0.00035 0.00070 1.95194 A39 1.91038 0.00001 -0.00061 0.00024 -0.00038 1.91000 A40 1.92748 -0.00007 -0.00025 0.00042 0.00017 1.92765 A41 1.90440 -0.00005 -0.00016 -0.00038 -0.00054 1.90385 A42 1.89497 0.00006 -0.00003 -0.00056 -0.00060 1.89437 A43 1.90484 0.00017 0.00084 0.00045 0.00128 1.90613 A44 1.92747 -0.00007 -0.00025 0.00044 0.00019 1.92766 A45 1.90440 -0.00005 -0.00016 -0.00038 -0.00054 1.90386 A46 1.91232 -0.00007 -0.00001 -0.00034 -0.00035 1.91197 A47 1.98284 0.00006 0.00014 0.00069 0.00083 1.98367 A48 1.91092 -0.00001 -0.00030 -0.00022 -0.00053 1.91040 A49 1.83344 -0.00004 0.00031 -0.00058 -0.00028 1.83317 A50 1.95125 0.00008 0.00035 0.00033 0.00068 1.95193 A51 1.87262 -0.00001 -0.00045 0.00014 -0.00031 1.87231 A52 1.01688 0.00012 0.00042 0.00333 0.00374 1.02061 A53 1.83107 0.00017 0.00235 0.00216 0.00451 1.83557 A54 1.83111 0.00017 0.00237 0.00210 0.00446 1.83557 A55 1.91038 0.00001 -0.00061 0.00023 -0.00038 1.91000 D1 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D2 3.12402 -0.00007 -0.00340 -0.00043 -0.00383 3.12019 D3 -3.12402 0.00007 0.00341 0.00040 0.00380 -3.12021 D4 0.00004 0.00000 0.00002 -0.00009 -0.00008 -0.00004 D5 -1.00901 0.00011 -0.00057 0.00060 0.00003 -1.00898 D6 3.13190 0.00007 -0.00017 0.00010 -0.00006 3.13184 D7 1.02662 0.00012 0.00029 0.00055 0.00084 1.02746 D8 2.11540 0.00005 -0.00390 0.00029 -0.00361 2.11178 D9 -0.02688 0.00001 -0.00349 -0.00021 -0.00370 -0.03058 D10 -2.13215 0.00006 -0.00304 0.00023 -0.00280 -2.13496 D11 1.00905 -0.00012 0.00059 -0.00072 -0.00012 1.00893 D12 -3.13183 -0.00008 0.00020 -0.00027 -0.00008 -3.13191 D13 -1.02652 -0.00013 -0.00024 -0.00084 -0.00108 -1.02760 D14 -2.11543 -0.00004 0.00389 -0.00025 0.00365 -2.11178 D15 0.02688 -0.00001 0.00350 0.00020 0.00369 0.03057 D16 2.13219 -0.00006 0.00306 -0.00037 0.00269 2.13487 D17 -0.95693 0.00010 -0.00061 0.00058 -0.00003 -0.95696 D18 1.16693 0.00005 -0.00132 -0.00065 -0.00197 1.16496 D19 -3.08111 -0.00004 -0.00163 -0.00229 -0.00392 -3.08503 D20 -3.11986 0.00004 -0.00040 0.00029 -0.00011 -3.11997 D21 -0.99600 -0.00001 -0.00111 -0.00094 -0.00205 -0.99805 D22 1.03914 -0.00010 -0.00142 -0.00258 -0.00400 1.03514 D23 1.05321 0.00005 -0.00058 0.00034 -0.00024 1.05297 D24 -3.10611 0.00000 -0.00129 -0.00090 -0.00218 -3.10829 D25 -1.07097 -0.00009 -0.00160 -0.00253 -0.00413 -1.07510 D26 3.01787 -0.00001 0.00080 -0.00008 0.00072 3.01859 D27 0.97351 0.00006 0.00035 0.00039 0.00074 0.97425 D28 -1.17228 0.00001 0.00011 0.00033 0.00045 -1.17184 D29 0.99012 -0.00004 0.00100 -0.00049 0.00051 0.99063 D30 -1.05424 0.00002 0.00054 -0.00002 0.00052 -1.05371 D31 3.08315 -0.00003 0.00031 -0.00008 0.00023 3.08339 D32 -1.12900 -0.00003 0.00070 -0.00060 0.00011 -1.12889 D33 3.10983 0.00003 0.00025 -0.00013 0.00012 3.10995 D34 0.96403 -0.00002 0.00001 -0.00019 -0.00017 0.96386 D35 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D36 2.10280 -0.00003 -0.00084 -0.00068 -0.00152 2.10129 D37 -2.10130 -0.00005 -0.00082 -0.00099 -0.00181 -2.10311 D38 -2.10298 0.00003 0.00083 0.00079 0.00162 -2.10136 D39 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D40 2.07897 -0.00003 0.00001 -0.00022 -0.00022 2.07875 D41 2.10110 0.00006 0.00081 0.00114 0.00196 2.10306 D42 -2.07921 0.00003 -0.00002 0.00043 0.00041 -2.07880 D43 -0.00013 0.00000 -0.00001 0.00013 0.00012 -0.00001 D44 1.42025 0.00006 -0.00090 0.00283 0.00192 1.42217 D45 -0.68626 -0.00004 -0.00147 0.00136 -0.00012 -0.68638 D46 -2.80610 0.00000 -0.00140 0.00177 0.00036 -2.80573 D47 0.95701 -0.00010 0.00060 -0.00057 0.00004 0.95704 D48 3.11990 -0.00004 0.00038 -0.00021 0.00017 3.12008 D49 -1.05321 -0.00004 0.00054 -0.00012 0.00041 -1.05279 D50 -1.16682 -0.00005 0.00132 0.00060 0.00192 -1.16490 D51 0.99608 0.00001 0.00109 0.00096 0.00206 0.99814 D52 3.10616 0.00001 0.00125 0.00104 0.00230 3.10845 D53 3.08125 0.00003 0.00163 0.00220 0.00383 3.08508 D54 -1.03904 0.00010 0.00141 0.00255 0.00396 -1.03507 D55 1.07104 0.00010 0.00157 0.00264 0.00421 1.07524 D56 0.68632 0.00003 0.00150 -0.00158 -0.00007 0.68624 D57 -1.42024 -0.00007 0.00092 -0.00296 -0.00203 -1.42227 D58 2.80613 0.00000 0.00142 -0.00194 -0.00051 2.80562 D59 -0.97345 -0.00006 -0.00034 -0.00042 -0.00076 -0.97421 D60 -3.01783 0.00001 -0.00080 0.00010 -0.00070 -3.01853 D61 1.17235 -0.00001 -0.00010 -0.00038 -0.00048 1.17187 D62 1.05432 -0.00003 -0.00052 -0.00011 -0.00063 1.05369 D63 -0.99006 0.00004 -0.00098 0.00041 -0.00057 -0.99063 D64 -3.08307 0.00002 -0.00028 -0.00007 -0.00035 -3.08342 D65 -3.10975 -0.00003 -0.00023 0.00005 -0.00019 -3.10994 D66 1.12905 0.00003 -0.00070 0.00057 -0.00012 1.12893 D67 -0.96395 0.00002 0.00000 0.00009 0.00009 -0.96386 D68 -0.74323 -0.00003 -0.00153 0.00171 0.00017 -0.74307 D69 0.97659 0.00009 -0.00003 0.00353 0.00351 0.98010 D70 0.74323 0.00003 0.00152 -0.00164 -0.00011 0.74312 D71 -0.97650 -0.00010 0.00004 -0.00357 -0.00353 -0.98004 D72 -1.92635 0.00009 0.00095 0.00274 0.00369 -1.92266 D73 0.16340 0.00001 0.00119 0.00245 0.00364 0.16704 D74 2.24219 0.00008 0.00154 0.00262 0.00416 2.24635 D75 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 D76 2.13607 0.00001 0.00033 0.00035 0.00068 2.13675 D77 -2.12178 0.00001 0.00015 0.00035 0.00050 -2.12128 D78 -2.13616 -0.00001 -0.00034 -0.00030 -0.00064 -2.13680 D79 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D80 2.02530 0.00000 -0.00018 0.00000 -0.00019 2.02511 D81 2.12170 -0.00001 -0.00016 -0.00031 -0.00046 2.12123 D82 -2.02537 0.00000 0.00018 -0.00001 0.00017 -2.02519 D83 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D84 1.84322 -0.00012 -0.00248 -0.00364 -0.00612 1.83710 D85 -2.34622 0.00001 -0.00169 -0.00308 -0.00477 -2.35099 D86 -0.27244 -0.00004 -0.00199 -0.00408 -0.00608 -0.27851 D87 -1.57615 -0.00008 -0.00041 -0.00194 -0.00236 -1.57851 D88 -0.52020 0.00009 0.00075 0.00220 0.00296 -0.51724 D89 2.61356 -0.00009 -0.00059 -0.00200 -0.00261 2.61095 D90 -2.61368 0.00009 0.00057 0.00214 0.00272 -2.61096 D91 0.52008 -0.00009 -0.00077 -0.00209 -0.00287 0.51722 D92 1.57603 0.00009 0.00039 0.00206 0.00245 1.57849 D93 0.27241 0.00003 0.00199 0.00408 0.00607 0.27848 D94 -1.84325 0.00012 0.00247 0.00365 0.00612 -1.83712 D95 2.34620 -0.00001 0.00169 0.00307 0.00476 2.35096 D96 1.92645 -0.00009 -0.00093 -0.00285 -0.00378 1.92267 D97 -0.16333 -0.00001 -0.00119 -0.00245 -0.00363 -0.16697 D98 -2.24214 -0.00008 -0.00153 -0.00260 -0.00413 -2.24627 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009827 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-7.632981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988745 0.669943 -0.708376 2 6 0 -1.988749 -0.669458 -0.708623 3 6 0 -0.777228 -1.295323 -0.048979 4 6 0 -0.704717 -0.777517 1.414386 5 6 0 -0.704731 0.777204 1.414669 6 6 0 -0.777196 1.295514 -0.048515 7 1 0 -0.800537 -2.388804 -0.072997 8 1 0 -2.789883 -1.275904 -1.123013 9 1 0 -2.789849 1.276563 -1.122569 10 1 0 -0.800422 2.389008 -0.072170 11 1 0 -1.559579 1.168959 1.974817 12 1 0 0.198531 1.174894 1.888208 13 1 0 -1.559545 -1.169471 1.974423 14 1 0 0.198551 -1.175380 1.887767 15 6 0 0.461588 -0.776420 -0.823988 16 8 0 1.705717 -1.146922 -0.229611 17 6 0 2.327399 -0.000247 0.312997 18 6 0 0.461732 0.776583 -0.823779 19 1 0 2.243395 -0.000422 1.412747 20 1 0 3.388350 -0.000291 0.031790 21 8 0 1.705906 1.146701 -0.229248 22 1 0 0.453025 1.183864 -1.839692 23 1 0 0.452765 -1.183434 -1.840004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339400 0.000000 3 C 2.401009 1.514800 0.000000 4 C 2.872279 2.483461 1.553968 0.000000 5 C 2.483449 2.872264 2.538284 1.554721 0.000000 6 C 1.514796 2.400982 2.590837 2.538265 1.553964 7 H 3.342376 2.184495 1.093994 2.194934 3.499419 8 H 2.144776 1.086882 2.281382 3.321851 3.873363 9 H 1.086882 2.144787 3.437708 3.873392 3.321845 10 H 2.184503 3.342365 3.684477 3.499412 2.194940 11 H 2.762739 3.280978 3.283368 2.198555 1.094533 12 H 3.432404 3.863852 3.287365 2.202788 1.094659 13 H 3.281016 2.762782 2.173019 1.094533 2.198539 14 H 3.863863 3.432415 2.171984 1.094658 2.202799 15 C 2.847712 2.455382 1.550667 2.524002 2.964057 16 O 4.144787 3.755862 2.493926 2.940982 3.495165 17 C 4.485695 4.485608 3.383336 3.318272 3.318422 18 C 2.455510 2.847657 2.535375 2.963985 2.524140 19 H 4.781167 4.781094 3.596884 3.048810 3.048960 20 H 5.469023 5.468929 4.362989 4.389630 4.389780 21 O 3.755970 4.144720 3.487396 3.495032 2.941116 22 H 2.739751 3.267473 3.296444 3.971952 3.478023 23 H 3.267501 2.739559 2.175586 3.477871 3.972002 6 7 8 9 10 6 C 0.000000 7 H 3.684473 0.000000 8 H 3.437680 2.509696 0.000000 9 H 2.281386 4.300451 2.552467 0.000000 10 H 1.093996 4.777812 4.300442 2.509719 0.000000 11 H 2.173019 4.174610 4.133709 3.334508 2.500999 12 H 2.171977 4.188604 4.899436 4.243292 2.512978 13 H 3.283367 2.500959 3.334541 4.133775 4.174636 14 H 3.287337 2.513000 4.243305 4.899457 4.188575 15 C 2.535519 2.180993 3.303175 3.856908 3.489675 16 O 3.487570 2.801447 4.585326 5.184666 4.336856 17 C 3.383519 3.954514 5.465894 5.466015 3.954764 18 C 1.550892 3.489508 3.856843 3.303337 2.181253 19 H 3.597042 4.144554 5.778479 5.778587 4.144777 20 H 4.363180 4.823148 6.413371 6.413505 4.823419 21 O 2.494115 4.336643 5.184587 4.585488 2.801728 22 H 2.175828 4.178108 4.132861 3.322512 2.479443 23 H 3.296578 2.479112 3.322257 4.132898 4.178284 11 12 13 14 15 11 H 0.000000 12 H 1.760252 0.000000 13 H 2.338431 2.931606 0.000000 14 H 2.931642 2.350274 1.760241 0.000000 15 C 3.962692 3.351542 3.474274 2.753538 0.000000 16 O 4.570007 3.485340 3.939570 2.599163 1.427729 17 C 4.386033 2.897296 4.385859 2.897038 2.318713 18 C 3.474449 2.753688 3.962653 3.351403 1.553002 19 H 4.018207 2.406014 4.018024 2.405734 2.963105 20 H 5.442840 3.873280 5.442653 3.873022 3.146533 21 O 3.939771 2.599345 4.569901 3.485101 2.366524 22 H 4.312920 3.736588 4.912851 4.418681 2.207814 23 H 4.912855 4.418814 4.312707 3.736437 1.094544 16 17 18 19 20 16 O 0.000000 17 C 1.412720 0.000000 18 C 2.366517 2.318715 0.000000 19 H 2.073861 1.102953 2.963124 0.000000 20 H 2.052888 1.097586 3.146526 1.793868 0.000000 21 O 2.293623 1.412718 1.427734 2.073869 2.052888 22 H 3.097444 3.090222 1.094548 3.896963 3.677065 23 H 2.040732 3.090243 2.207818 3.896956 3.677105 21 22 23 21 O 0.000000 22 H 2.040741 0.000000 23 H 3.097488 2.367298 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019776 0.669548 -0.673091 2 6 0 -2.019628 -0.669853 -0.673003 3 6 0 -0.799305 -1.295416 -0.029495 4 6 0 -0.707251 -0.777233 1.432636 5 6 0 -0.707441 0.777488 1.432530 6 6 0 -0.799566 1.295421 -0.029681 7 1 0 -0.822808 -2.388906 -0.052925 8 1 0 -2.826173 -1.276493 -1.076468 9 1 0 -2.826427 1.275974 -1.076665 10 1 0 -0.823232 2.388906 -0.053297 11 1 0 -1.554751 1.169289 2.003985 12 1 0 0.202040 1.175398 1.893823 13 1 0 -1.554453 -1.169142 2.004176 14 1 0 0.202325 -1.174876 1.893971 15 6 0 0.428955 -0.776570 -0.821165 16 8 0 1.680979 -1.146783 -0.243420 17 6 0 2.309744 0.000098 0.290522 18 6 0 0.428923 0.776433 -0.821347 19 1 0 2.240485 0.000191 1.391298 20 1 0 3.366832 0.000102 -0.004876 21 8 0 1.680909 1.146840 -0.243634 22 1 0 0.406557 1.183457 -1.837155 23 1 0 0.406565 -1.183842 -1.836870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0150031 1.1785269 1.0787583 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 676.6087028711 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= 7.22D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000297 -0.000027 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584835719 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 0.000075150 0.000173548 0.000156756 2 6 0.000060599 -0.000175888 0.000158441 3 6 -0.000271733 0.000035266 -0.000050171 4 6 0.000151799 0.000210348 -0.000036216 5 6 0.000163837 -0.000211443 -0.000043995 6 6 -0.000209713 -0.000067223 -0.000096641 7 1 -0.000023165 -0.000046363 0.000047833 8 1 0.000036916 0.000031481 -0.000122322 9 1 0.000036218 -0.000032771 -0.000121211 10 1 -0.000014448 0.000041805 0.000042106 11 1 0.000048234 0.000022311 0.000000602 12 1 0.000038708 0.000110047 0.000120892 13 1 0.000047668 -0.000023140 0.000000464 14 1 0.000038778 -0.000109304 0.000119719 15 6 0.000060229 -0.000356641 0.000024620 16 8 0.000042201 0.000136258 -0.000081632 17 6 0.000209169 -0.000002540 0.000192865 18 6 0.000007755 0.000393702 0.000070340 19 1 -0.000550188 0.000001393 -0.000258424 20 1 -0.000022330 0.000000190 -0.000009792 21 8 0.000030844 -0.000136449 -0.000084323 22 1 0.000017411 0.000030916 -0.000010938 23 1 0.000026059 -0.000025501 -0.000018972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550188 RMS 0.000137343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247996 RMS 0.000049576 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.10D-05 DEPred=-7.63D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 2.4821D+00 8.3848D-02 Trust test= 1.45D+00 RLast= 2.79D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00677 0.01061 0.01443 0.01767 0.02066 Eigenvalues --- 0.02106 0.02278 0.02634 0.02937 0.03244 Eigenvalues --- 0.03503 0.03915 0.03991 0.04405 0.04771 Eigenvalues --- 0.05050 0.05078 0.05245 0.05531 0.05553 Eigenvalues --- 0.05586 0.05657 0.06359 0.06468 0.06581 Eigenvalues --- 0.07075 0.07226 0.07496 0.07545 0.07988 Eigenvalues --- 0.08632 0.08763 0.10155 0.11810 0.13347 Eigenvalues --- 0.14430 0.15417 0.15994 0.18516 0.20901 Eigenvalues --- 0.22262 0.24148 0.25204 0.26828 0.30137 Eigenvalues --- 0.31492 0.31914 0.32586 0.32775 0.33142 Eigenvalues --- 0.33868 0.34862 0.34959 0.35356 0.35375 Eigenvalues --- 0.36605 0.36801 0.37767 0.38126 0.38826 Eigenvalues --- 0.40146 0.43284 0.47864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.81364963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80238 -0.77484 -0.07262 0.04078 0.00431 Iteration 1 RMS(Cart)= 0.00195222 RMS(Int)= 0.00001014 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53110 0.00013 -0.00007 0.00011 0.00004 2.53114 R2 2.86255 -0.00010 0.00013 -0.00029 -0.00017 2.86238 R3 2.05391 0.00000 0.00003 -0.00002 0.00000 2.05391 R4 2.86256 -0.00011 0.00014 -0.00034 -0.00020 2.86236 R5 2.05391 0.00000 0.00002 -0.00002 0.00001 2.05391 R6 2.93657 0.00006 -0.00061 0.00007 -0.00055 2.93602 R7 2.06735 0.00005 -0.00002 0.00007 0.00005 2.06740 R8 2.93034 0.00007 -0.00005 0.00110 0.00105 2.93139 R9 2.93800 -0.00002 -0.00056 -0.00017 -0.00075 2.93725 R10 2.06837 -0.00003 0.00018 0.00000 0.00018 2.06855 R11 2.06860 0.00000 0.00038 0.00003 0.00039 2.06900 R12 2.93657 0.00007 -0.00062 0.00009 -0.00053 2.93603 R13 2.06837 -0.00003 0.00018 0.00000 0.00018 2.06854 R14 2.06861 -0.00001 0.00038 0.00003 0.00039 2.06900 R15 2.06735 0.00004 -0.00001 0.00004 0.00003 2.06739 R16 2.93076 0.00000 0.00049 -0.00116 -0.00067 2.93009 R17 4.54671 -0.00011 -0.00256 -0.00720 -0.00976 4.53695 R18 4.54618 -0.00009 -0.00266 -0.00652 -0.00917 4.53701 R19 2.69802 -0.00007 -0.00005 -0.00006 -0.00010 2.69791 R20 2.93475 0.00025 0.00161 -0.00007 0.00154 2.93629 R21 2.06839 0.00003 -0.00041 0.00004 -0.00037 2.06802 R22 2.66965 -0.00006 0.00070 -0.00016 0.00055 2.67020 R23 2.08428 -0.00016 -0.00019 -0.00052 -0.00069 2.08359 R24 2.07414 -0.00002 -0.00051 -0.00009 -0.00059 2.07354 R25 2.66965 -0.00005 0.00070 -0.00013 0.00057 2.67022 R26 2.69803 -0.00007 -0.00004 -0.00010 -0.00013 2.69789 R27 2.06840 0.00002 -0.00040 0.00001 -0.00039 2.06800 A1 1.99660 0.00002 -0.00012 0.00007 -0.00005 1.99656 A2 2.16284 -0.00005 0.00034 -0.00032 0.00004 2.16287 A3 2.12354 0.00003 -0.00028 0.00027 0.00000 2.12354 A4 1.99663 0.00001 -0.00008 -0.00009 -0.00017 1.99646 A5 2.16282 -0.00005 0.00032 -0.00022 0.00011 2.16293 A6 2.12353 0.00004 -0.00029 0.00034 0.00006 2.12358 A7 1.88570 0.00005 0.00033 0.00008 0.00041 1.88611 A8 1.96749 0.00001 0.00007 0.00005 0.00012 1.96761 A9 1.85776 -0.00004 -0.00064 -0.00028 -0.00092 1.85685 A10 1.93342 -0.00001 -0.00037 0.00003 -0.00034 1.93308 A11 1.89850 -0.00003 0.00084 -0.00004 0.00079 1.89929 A12 1.91827 0.00001 -0.00021 0.00015 -0.00005 1.91822 A13 1.91069 0.00002 0.00010 -0.00005 0.00005 1.91074 A14 1.90294 -0.00001 -0.00043 -0.00030 -0.00072 1.90221 A15 1.90141 0.00000 -0.00061 0.00065 0.00003 1.90144 A16 1.93692 -0.00002 -0.00087 -0.00007 -0.00095 1.93597 A17 1.94270 0.00004 0.00265 0.00037 0.00302 1.94572 A18 1.86818 -0.00003 -0.00090 -0.00060 -0.00150 1.86669 A19 1.91067 0.00002 0.00008 0.00002 0.00011 1.91078 A20 1.93694 -0.00002 -0.00084 -0.00021 -0.00105 1.93589 A21 1.94268 0.00005 0.00261 0.00050 0.00311 1.94579 A22 1.90294 -0.00001 -0.00040 -0.00038 -0.00078 1.90216 A23 1.90141 0.00000 -0.00064 0.00075 0.00010 1.90151 A24 1.86820 -0.00003 -0.00087 -0.00070 -0.00157 1.86663 A25 1.88569 0.00004 0.00034 0.00004 0.00039 1.88608 A26 1.96751 0.00001 0.00009 -0.00004 0.00006 1.96756 A27 1.85771 -0.00003 -0.00072 0.00007 -0.00065 1.85706 A28 1.93343 -0.00001 -0.00036 -0.00002 -0.00038 1.93305 A29 1.89845 -0.00002 0.00077 0.00024 0.00100 1.89945 A30 1.91835 0.00000 -0.00011 -0.00026 -0.00037 1.91798 A31 2.02455 -0.00012 -0.00420 -0.00218 -0.00637 2.01818 A32 2.02470 -0.00012 -0.00422 -0.00219 -0.00641 2.01829 A33 1.98368 0.00005 0.00073 0.00040 0.00114 1.98481 A34 1.91202 -0.00003 -0.00038 -0.00015 -0.00052 1.91150 A35 1.91034 0.00001 -0.00013 0.00005 -0.00008 1.91026 A36 1.83316 -0.00004 -0.00022 -0.00003 -0.00026 1.83290 A37 1.87231 -0.00001 -0.00028 -0.00016 -0.00045 1.87187 A38 1.95194 0.00002 0.00031 -0.00011 0.00020 1.95214 A39 1.91000 0.00001 -0.00030 -0.00053 -0.00085 1.90915 A40 1.92765 -0.00004 0.00011 -0.00009 0.00003 1.92768 A41 1.90385 -0.00002 -0.00054 0.00014 -0.00041 1.90345 A42 1.89437 0.00005 -0.00044 -0.00007 -0.00053 1.89385 A43 1.90613 0.00007 0.00126 0.00004 0.00130 1.90742 A44 1.92766 -0.00005 0.00012 -0.00015 -0.00002 1.92765 A45 1.90386 -0.00001 -0.00054 0.00014 -0.00040 1.90345 A46 1.91197 -0.00002 -0.00044 0.00011 -0.00033 1.91164 A47 1.98367 0.00005 0.00072 0.00041 0.00114 1.98481 A48 1.91040 0.00000 -0.00006 -0.00024 -0.00030 1.91010 A49 1.83317 -0.00005 -0.00022 -0.00005 -0.00027 1.83289 A50 1.95193 0.00002 0.00029 -0.00006 0.00023 1.95217 A51 1.87231 0.00000 -0.00028 -0.00016 -0.00044 1.87187 A52 1.02061 0.00006 0.00312 0.00207 0.00521 1.02582 A53 1.83557 0.00014 0.00329 0.00332 0.00659 1.84216 A54 1.83557 0.00015 0.00325 0.00350 0.00673 1.84231 A55 1.91000 0.00002 -0.00031 -0.00051 -0.00083 1.90917 D1 0.00002 0.00000 0.00004 -0.00017 -0.00012 -0.00011 D2 3.12019 0.00002 -0.00205 0.00178 -0.00026 3.11993 D3 -3.12021 -0.00001 0.00203 -0.00170 0.00033 -3.11988 D4 -0.00004 0.00000 -0.00006 0.00025 0.00019 0.00015 D5 -1.00898 0.00007 0.00026 0.00017 0.00044 -1.00854 D6 3.13184 0.00004 0.00041 0.00020 0.00060 3.13244 D7 1.02746 0.00005 0.00096 0.00050 0.00146 1.02892 D8 2.11178 0.00008 -0.00167 0.00166 0.00000 2.11178 D9 -0.03058 0.00006 -0.00152 0.00168 0.00016 -0.03042 D10 -2.13496 0.00007 -0.00097 0.00199 0.00102 -2.13394 D11 1.00893 -0.00007 -0.00033 0.00014 -0.00020 1.00872 D12 -3.13191 -0.00004 -0.00051 0.00026 -0.00026 -3.13217 D13 -1.02760 -0.00004 -0.00115 0.00029 -0.00086 -1.02846 D14 -2.11178 -0.00008 0.00169 -0.00176 -0.00007 -2.11185 D15 0.03057 -0.00005 0.00151 -0.00164 -0.00012 0.03044 D16 2.13487 -0.00006 0.00088 -0.00161 -0.00072 2.13415 D17 -0.95696 0.00006 0.00016 -0.00003 0.00014 -0.95682 D18 1.16496 0.00004 -0.00112 -0.00034 -0.00146 1.16351 D19 -3.08503 0.00000 -0.00277 -0.00086 -0.00363 -3.08866 D20 -3.11997 0.00002 0.00008 -0.00016 -0.00008 -3.12005 D21 -0.99805 0.00000 -0.00119 -0.00047 -0.00167 -0.99972 D22 1.03514 -0.00004 -0.00285 -0.00099 -0.00384 1.03130 D23 1.05297 0.00003 0.00002 -0.00034 -0.00031 1.05266 D24 -3.10829 0.00001 -0.00126 -0.00065 -0.00190 -3.11020 D25 -1.07510 -0.00003 -0.00291 -0.00117 -0.00408 -1.07918 D26 3.01859 -0.00002 0.00071 0.00024 0.00094 3.01954 D27 0.97425 0.00002 0.00078 0.00013 0.00091 0.97516 D28 -1.17184 0.00001 0.00073 0.00033 0.00106 -1.17078 D29 0.99063 -0.00005 0.00024 0.00031 0.00055 0.99118 D30 -1.05371 0.00000 0.00031 0.00021 0.00052 -1.05320 D31 3.08339 -0.00002 0.00026 0.00041 0.00067 3.08405 D32 -1.12889 -0.00003 0.00028 0.00021 0.00049 -1.12840 D33 3.10995 0.00002 0.00036 0.00010 0.00046 3.11041 D34 0.96386 0.00000 0.00031 0.00030 0.00061 0.96447 D35 -0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00006 D36 2.10129 -0.00002 -0.00096 -0.00063 -0.00158 2.09970 D37 -2.10311 -0.00004 -0.00090 -0.00132 -0.00222 -2.10533 D38 -2.10136 0.00001 0.00104 0.00042 0.00145 -2.09990 D39 -0.00003 0.00000 0.00006 -0.00017 -0.00011 -0.00015 D40 2.07875 -0.00003 0.00012 -0.00086 -0.00074 2.07801 D41 2.10306 0.00004 0.00101 0.00098 0.00199 2.10505 D42 -2.07880 0.00003 0.00003 0.00039 0.00042 -2.07838 D43 -0.00001 0.00000 0.00009 -0.00030 -0.00021 -0.00022 D44 1.42217 0.00001 0.00210 0.00050 0.00258 1.42475 D45 -0.68638 -0.00003 0.00070 -0.00010 0.00059 -0.68580 D46 -2.80573 -0.00002 0.00077 0.00016 0.00092 -2.80482 D47 0.95704 -0.00006 -0.00016 -0.00006 -0.00022 0.95682 D48 3.12008 -0.00002 -0.00004 -0.00010 -0.00013 3.11994 D49 -1.05279 -0.00004 0.00011 -0.00029 -0.00018 -1.05297 D50 -1.16490 -0.00004 0.00108 0.00041 0.00149 -1.16341 D51 0.99814 0.00000 0.00120 0.00038 0.00158 0.99972 D52 3.10845 -0.00002 0.00134 0.00019 0.00153 3.10999 D53 3.08508 0.00001 0.00271 0.00104 0.00375 3.08882 D54 -1.03507 0.00005 0.00282 0.00101 0.00383 -1.03124 D55 1.07524 0.00003 0.00297 0.00082 0.00379 1.07903 D56 0.68624 0.00004 -0.00085 0.00069 -0.00014 0.68610 D57 -1.42227 -0.00001 -0.00218 -0.00015 -0.00231 -1.42459 D58 2.80562 0.00002 -0.00088 0.00029 -0.00058 2.80504 D59 -0.97421 -0.00002 -0.00080 -0.00005 -0.00085 -0.97506 D60 -3.01853 0.00003 -0.00069 -0.00031 -0.00099 -3.01952 D61 1.17187 0.00000 -0.00076 -0.00021 -0.00097 1.17090 D62 1.05369 0.00001 -0.00039 0.00015 -0.00024 1.05344 D63 -0.99063 0.00005 -0.00028 -0.00011 -0.00039 -0.99101 D64 -3.08342 0.00002 -0.00035 -0.00001 -0.00036 -3.08378 D65 -3.10994 -0.00001 -0.00041 0.00011 -0.00030 -3.11024 D66 1.12893 0.00003 -0.00030 -0.00015 -0.00045 1.12848 D67 -0.96386 0.00000 -0.00037 -0.00005 -0.00042 -0.96428 D68 -0.74307 -0.00004 0.00103 -0.00091 0.00010 -0.74297 D69 0.98010 0.00006 0.00354 0.00169 0.00525 0.98534 D70 0.74312 0.00004 -0.00099 0.00073 -0.00024 0.74288 D71 -0.98004 -0.00005 -0.00356 -0.00156 -0.00514 -0.98517 D72 -1.92266 0.00005 0.00303 0.00221 0.00523 -1.91743 D73 0.16704 0.00001 0.00283 0.00223 0.00506 0.17210 D74 2.24635 0.00001 0.00294 0.00201 0.00494 2.25129 D75 -0.00001 0.00000 0.00003 -0.00014 -0.00010 -0.00011 D76 2.13675 0.00002 0.00053 0.00038 0.00091 2.13766 D77 -2.12128 0.00000 0.00022 0.00013 0.00034 -2.12094 D78 -2.13680 -0.00001 -0.00050 -0.00052 -0.00102 -2.13782 D79 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00005 D80 2.02511 -0.00002 -0.00032 -0.00025 -0.00057 2.02454 D81 2.12123 0.00001 -0.00019 -0.00025 -0.00044 2.12079 D82 -2.02519 0.00002 0.00031 0.00026 0.00057 -2.02462 D83 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 D84 1.83710 -0.00008 -0.00479 -0.00405 -0.00883 1.82828 D85 -2.35099 -0.00003 -0.00350 -0.00397 -0.00747 -2.35846 D86 -0.27851 -0.00003 -0.00472 -0.00376 -0.00849 -0.28700 D87 -1.57851 -0.00006 -0.00192 -0.00167 -0.00361 -1.58212 D88 -0.51724 0.00005 0.00239 0.00159 0.00401 -0.51323 D89 2.61095 -0.00006 -0.00211 -0.00181 -0.00395 2.60700 D90 -2.61096 0.00005 0.00219 0.00145 0.00368 -2.60729 D91 0.51722 -0.00006 -0.00232 -0.00191 -0.00426 0.51296 D92 1.57849 0.00005 0.00199 0.00135 0.00336 1.58185 D93 0.27848 0.00003 0.00472 0.00377 0.00849 0.28697 D94 -1.83712 0.00008 0.00479 0.00401 0.00880 -1.82833 D95 2.35096 0.00003 0.00350 0.00397 0.00747 2.35843 D96 1.92267 -0.00004 -0.00310 -0.00190 -0.00499 1.91768 D97 -0.16697 -0.00001 -0.00282 -0.00222 -0.00505 -0.17202 D98 -2.24627 -0.00001 -0.00292 -0.00205 -0.00497 -2.25124 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015837 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-6.154451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987675 0.669854 -0.707990 2 6 0 -1.987978 -0.669569 -0.708038 3 6 0 -0.776597 -1.295324 -0.048276 4 6 0 -0.703384 -0.777401 1.414700 5 6 0 -0.703151 0.776926 1.414815 6 6 0 -0.776123 1.295151 -0.048075 7 1 0 -0.799996 -2.388843 -0.071751 8 1 0 -2.789240 -1.276002 -1.122208 9 1 0 -2.788756 1.276625 -1.122013 10 1 0 -0.799297 2.388672 -0.071307 11 1 0 -1.558997 1.167839 1.974207 12 1 0 0.198400 1.177774 1.889430 13 1 0 -1.559241 -1.168221 1.974143 14 1 0 0.198179 -1.178509 1.889074 15 6 0 0.461782 -0.776744 -0.825316 16 8 0 1.707340 -1.146820 -0.233807 17 6 0 2.325941 -0.000137 0.313046 18 6 0 0.461750 0.777072 -0.824879 19 1 0 2.235015 -0.000456 1.411876 20 1 0 3.387989 -0.000018 0.037257 21 8 0 1.707258 1.146847 -0.233105 22 1 0 0.451272 1.184661 -1.840429 23 1 0 0.451285 -1.183738 -1.841113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339423 0.000000 3 C 2.400803 1.514694 0.000000 4 C 2.872240 2.483511 1.553675 0.000000 5 C 2.483499 2.872218 2.537765 1.554327 0.000000 6 C 1.514709 2.400889 2.590475 2.537809 1.553682 7 H 3.342306 2.184506 1.094021 2.194451 3.498764 8 H 2.144863 1.086885 2.281323 3.321943 3.873340 9 H 1.086884 2.144829 3.437530 3.873333 3.321888 10 H 2.184478 3.342339 3.684138 3.498776 2.194431 11 H 2.761509 3.279411 3.281732 2.197517 1.094626 12 H 3.432710 3.865199 3.289611 2.204833 1.094867 13 H 3.279620 2.761624 2.172296 1.094628 2.197575 14 H 3.865119 3.432680 2.171903 1.094867 2.204778 15 C 2.847148 2.454906 1.551225 2.524932 2.964649 16 O 4.144670 3.756066 2.495279 2.943745 3.497030 17 C 4.483156 4.483375 3.381391 3.315809 3.315587 18 C 2.454555 2.847382 2.536028 2.964732 2.524524 19 H 4.772238 4.772359 3.588667 3.039381 3.039268 20 H 5.468262 5.468526 4.362214 4.386457 4.386198 21 O 3.755738 4.144839 3.488251 3.497025 2.943221 22 H 2.737865 3.266560 3.296937 3.972251 3.477866 23 H 3.266236 2.738289 2.175869 3.478317 3.972152 6 7 8 9 10 6 C 0.000000 7 H 3.684148 0.000000 8 H 3.437620 2.509775 0.000000 9 H 2.281310 4.300450 2.552627 0.000000 10 H 1.094013 4.777516 4.300477 2.509697 0.000000 11 H 2.172263 4.172771 4.132027 3.333274 2.500341 12 H 2.171958 4.190916 4.900711 4.242836 2.511208 13 H 3.281896 2.500410 3.333452 4.132210 4.172873 14 H 3.289500 2.511194 4.242876 4.900623 4.190804 15 C 2.535599 2.181469 3.302506 3.856209 3.489801 16 O 3.487880 2.802787 4.585321 5.184290 4.336973 17 C 3.380973 3.952906 5.463777 5.463482 3.952372 18 C 1.550536 3.490304 3.856481 3.302064 2.180680 19 H 3.588455 4.137249 5.769899 5.769731 4.137006 20 H 4.361717 4.822612 6.413318 6.412948 4.821928 21 O 2.494676 4.337448 5.184514 4.584881 2.801986 22 H 2.175141 4.178974 4.131781 3.319993 2.478580 23 H 3.296423 2.479642 3.320593 4.131386 4.178311 11 12 13 14 15 11 H 0.000000 12 H 1.759469 0.000000 13 H 2.336061 2.932605 0.000000 14 H 2.932622 2.356283 1.759508 0.000000 15 C 3.962611 3.355497 3.474876 2.756595 0.000000 16 O 4.571863 3.491242 3.942848 2.604840 1.427674 17 C 4.383648 2.898084 4.383869 2.898240 2.318206 18 C 3.474335 2.756337 3.962713 3.355490 1.553816 19 H 4.009446 2.400851 4.009513 2.400880 2.958379 20 H 5.439517 3.871850 5.439790 3.872074 3.148019 21 O 3.942219 2.604374 4.571816 3.491166 2.366881 22 H 4.311950 3.738428 4.912146 4.422423 2.208545 23 H 4.912007 4.422402 4.312613 3.738768 1.094348 16 17 18 19 20 16 O 0.000000 17 C 1.413010 0.000000 18 C 2.366901 2.318218 0.000000 19 H 2.073852 1.102586 2.958394 0.000000 20 H 2.052611 1.097272 3.148019 1.794137 0.000000 21 O 2.293667 1.413019 1.427663 2.073836 2.052621 22 H 3.097538 3.091211 1.094340 3.894064 3.681505 23 H 2.040213 3.091221 2.208532 3.894070 3.681534 21 22 23 21 O 0.000000 22 H 2.040201 0.000000 23 H 3.097545 2.368398 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018457 0.669930 -0.673994 2 6 0 -2.018827 -0.669493 -0.673963 3 6 0 -0.799412 -1.295273 -0.029196 4 6 0 -0.708087 -0.777271 1.432734 5 6 0 -0.707774 0.777056 1.432758 6 6 0 -0.798805 1.295202 -0.029147 7 1 0 -0.823155 -2.388792 -0.052317 8 1 0 -2.825180 -1.275908 -1.078158 9 1 0 -2.824565 1.276719 -1.078114 10 1 0 -0.822209 2.388724 -0.052153 11 1 0 -1.556618 1.168044 2.002668 12 1 0 0.199597 1.177884 1.896166 13 1 0 -1.556981 -1.168016 2.002740 14 1 0 0.199253 -1.178399 1.895946 15 6 0 0.429289 -0.776800 -0.821519 16 8 0 1.682048 -1.146906 -0.245437 17 6 0 2.307422 -0.000224 0.293659 18 6 0 0.429341 0.777016 -0.821170 19 1 0 2.230091 -0.000478 1.393530 20 1 0 3.365979 -0.000176 0.004758 21 8 0 1.682090 1.146761 -0.244864 22 1 0 0.406326 1.184549 -1.836536 23 1 0 0.406211 -1.183850 -1.837086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140688 1.1786568 1.0790945 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 676.6022640075 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000270 0.000070 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584844676 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000049918 0.000130770 0.000211768 2 6 -0.000006126 -0.000124010 0.000206626 3 6 -0.000013598 -0.000027563 -0.000327978 4 6 0.000103677 -0.000084120 0.000158856 5 6 0.000065102 0.000089144 0.000184966 6 6 -0.000202738 0.000126123 -0.000186893 7 1 -0.000025758 -0.000030945 0.000018119 8 1 0.000040537 0.000038968 -0.000136369 9 1 0.000042756 -0.000034931 -0.000140037 10 1 -0.000052509 0.000044546 0.000036117 11 1 0.000060587 0.000018669 -0.000022314 12 1 0.000083722 -0.000183969 0.000025610 13 1 0.000062095 -0.000016041 -0.000022298 14 1 0.000080476 0.000177482 0.000032709 15 6 -0.000060941 -0.000100753 0.000216519 16 8 0.000071712 0.000281004 0.000015149 17 6 -0.000083025 0.000007189 -0.000100923 18 6 0.000098135 -0.000012877 0.000077327 19 1 -0.000457189 -0.000001706 -0.000067622 20 1 0.000095112 -0.000000621 0.000030244 21 8 0.000107288 -0.000279720 0.000022994 22 1 0.000033376 0.000040544 -0.000128253 23 1 0.000007229 -0.000057183 -0.000104318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457189 RMS 0.000125097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205314 RMS 0.000050852 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -8.96D-06 DEPred=-6.15D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 2.4821D+00 1.0710D-01 Trust test= 1.46D+00 RLast= 3.57D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00379 0.01063 0.01221 0.01770 0.01991 Eigenvalues --- 0.02106 0.02312 0.02638 0.02992 0.03256 Eigenvalues --- 0.03507 0.03978 0.04127 0.04411 0.04828 Eigenvalues --- 0.05048 0.05076 0.05213 0.05457 0.05556 Eigenvalues --- 0.05641 0.05728 0.06360 0.06562 0.06822 Eigenvalues --- 0.07073 0.07253 0.07510 0.07858 0.07985 Eigenvalues --- 0.08676 0.09340 0.10339 0.11930 0.13518 Eigenvalues --- 0.14520 0.15420 0.15994 0.18516 0.20483 Eigenvalues --- 0.22326 0.24326 0.25223 0.26846 0.30121 Eigenvalues --- 0.31515 0.32562 0.32587 0.32765 0.33187 Eigenvalues --- 0.34122 0.34863 0.34956 0.35356 0.35380 Eigenvalues --- 0.36614 0.36803 0.37858 0.38818 0.40144 Eigenvalues --- 0.41469 0.44143 0.48707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.47581891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36914 0.04412 -0.49266 0.04234 0.03706 Iteration 1 RMS(Cart)= 0.00221455 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53114 0.00014 0.00005 -0.00004 0.00002 2.53116 R2 2.86238 -0.00003 -0.00009 -0.00024 -0.00033 2.86205 R3 2.05391 0.00000 0.00002 -0.00001 0.00001 2.05392 R4 2.86236 -0.00002 -0.00010 -0.00017 -0.00027 2.86208 R5 2.05391 0.00000 0.00002 -0.00001 0.00000 2.05392 R6 2.93602 0.00018 -0.00044 0.00016 -0.00029 2.93573 R7 2.06740 0.00003 0.00004 -0.00001 0.00003 2.06743 R8 2.93139 -0.00006 0.00048 -0.00159 -0.00111 2.93028 R9 2.93725 0.00006 -0.00058 -0.00006 -0.00067 2.93658 R10 2.06855 -0.00005 0.00013 0.00001 0.00013 2.06868 R11 2.06900 -0.00010 0.00029 0.00000 0.00027 2.06927 R12 2.93603 0.00017 -0.00044 0.00012 -0.00033 2.93571 R13 2.06854 -0.00005 0.00012 0.00001 0.00014 2.06868 R14 2.06900 -0.00008 0.00029 0.00001 0.00027 2.06927 R15 2.06739 0.00004 0.00004 0.00003 0.00006 2.06745 R16 2.93009 0.00017 0.00015 0.00160 0.00175 2.93184 R17 4.53695 -0.00015 -0.00527 -0.00861 -0.01386 4.52309 R18 4.53701 -0.00018 -0.00512 -0.00945 -0.01455 4.52245 R19 2.69791 -0.00003 -0.00010 -0.00004 -0.00013 2.69778 R20 2.93629 0.00000 0.00164 -0.00021 0.00142 2.93771 R21 2.06802 0.00012 -0.00030 0.00004 -0.00027 2.06775 R22 2.67020 -0.00018 0.00049 -0.00020 0.00030 2.67051 R23 2.08359 -0.00003 -0.00032 -0.00028 -0.00058 2.08301 R24 2.07354 0.00008 -0.00042 -0.00005 -0.00047 2.07307 R25 2.67022 -0.00021 0.00050 -0.00023 0.00027 2.67049 R26 2.69789 -0.00002 -0.00011 0.00002 -0.00008 2.69782 R27 2.06800 0.00013 -0.00031 0.00008 -0.00023 2.06777 A1 1.99656 -0.00001 -0.00002 -0.00011 -0.00014 1.99642 A2 2.16287 -0.00004 0.00009 -0.00018 -0.00008 2.16280 A3 2.12354 0.00005 -0.00009 0.00033 0.00024 2.12379 A4 1.99646 0.00002 -0.00005 0.00012 0.00007 1.99653 A5 2.16293 -0.00006 0.00011 -0.00033 -0.00021 2.16272 A6 2.12358 0.00004 -0.00008 0.00023 0.00015 2.12374 A7 1.88611 0.00001 0.00057 -0.00023 0.00035 1.88646 A8 1.96761 0.00002 0.00012 -0.00005 0.00007 1.96768 A9 1.85685 0.00000 -0.00074 0.00018 -0.00056 1.85629 A10 1.93308 0.00000 -0.00032 -0.00016 -0.00047 1.93261 A11 1.89929 -0.00003 0.00044 0.00050 0.00093 1.90022 A12 1.91822 0.00000 -0.00006 -0.00021 -0.00027 1.91795 A13 1.91074 0.00000 0.00011 0.00002 0.00014 1.91087 A14 1.90221 0.00000 -0.00040 -0.00032 -0.00072 1.90149 A15 1.90144 0.00002 -0.00040 0.00069 0.00028 1.90172 A16 1.93597 0.00000 -0.00068 -0.00013 -0.00082 1.93516 A17 1.94572 -0.00002 0.00228 0.00018 0.00246 1.94817 A18 1.86669 -0.00001 -0.00098 -0.00043 -0.00141 1.86528 A19 1.91078 -0.00001 0.00012 -0.00009 0.00004 1.91082 A20 1.93589 0.00002 -0.00070 0.00006 -0.00065 1.93525 A21 1.94579 -0.00004 0.00230 -0.00001 0.00229 1.94808 A22 1.90216 -0.00001 -0.00041 -0.00021 -0.00062 1.90154 A23 1.90151 0.00004 -0.00039 0.00054 0.00014 1.90165 A24 1.86663 0.00000 -0.00099 -0.00029 -0.00127 1.86535 A25 1.88608 0.00004 0.00057 -0.00016 0.00041 1.88649 A26 1.96756 0.00001 0.00011 0.00006 0.00018 1.96774 A27 1.85706 -0.00002 -0.00069 -0.00031 -0.00100 1.85606 A28 1.93305 -0.00001 -0.00033 -0.00009 -0.00041 1.93264 A29 1.89945 -0.00006 0.00048 0.00010 0.00057 1.90002 A30 1.91798 0.00005 -0.00012 0.00038 0.00026 1.91824 A31 2.01818 -0.00001 -0.00390 -0.00184 -0.00573 2.01245 A32 2.01829 -0.00001 -0.00393 -0.00187 -0.00579 2.01250 A33 1.98481 0.00003 0.00070 0.00041 0.00112 1.98594 A34 1.91150 0.00004 -0.00039 0.00019 -0.00020 1.91129 A35 1.91026 -0.00002 -0.00006 -0.00012 -0.00018 1.91008 A36 1.83290 -0.00007 -0.00028 -0.00011 -0.00039 1.83251 A37 1.87187 0.00002 -0.00026 -0.00025 -0.00051 1.87136 A38 1.95214 -0.00001 0.00030 -0.00013 0.00017 1.95231 A39 1.90915 0.00005 -0.00030 -0.00053 -0.00086 1.90829 A40 1.92768 -0.00003 0.00008 -0.00010 0.00000 1.92768 A41 1.90345 0.00002 -0.00044 0.00012 -0.00031 1.90314 A42 1.89385 0.00000 -0.00043 -0.00023 -0.00069 1.89316 A43 1.90742 0.00000 0.00112 0.00009 0.00121 1.90863 A44 1.92765 -0.00001 0.00007 -0.00001 0.00008 1.92773 A45 1.90345 0.00001 -0.00044 0.00012 -0.00031 1.90314 A46 1.91164 0.00000 -0.00036 -0.00017 -0.00053 1.91111 A47 1.98481 0.00003 0.00070 0.00040 0.00111 1.98591 A48 1.91010 0.00001 -0.00010 0.00029 0.00019 1.91029 A49 1.83289 -0.00004 -0.00028 -0.00008 -0.00037 1.83253 A50 1.95217 -0.00001 0.00031 -0.00020 0.00011 1.95228 A51 1.87187 0.00001 -0.00026 -0.00026 -0.00051 1.87136 A52 1.02582 0.00001 0.00342 0.00231 0.00574 1.03156 A53 1.84216 0.00010 0.00355 0.00405 0.00757 1.84973 A54 1.84231 0.00008 0.00359 0.00380 0.00735 1.84966 A55 1.90917 0.00004 -0.00030 -0.00057 -0.00089 1.90828 D1 -0.00011 0.00000 -0.00002 0.00024 0.00022 0.00011 D2 3.11993 0.00006 -0.00030 0.00155 0.00126 3.12118 D3 -3.11988 -0.00007 0.00031 -0.00167 -0.00136 -3.12124 D4 0.00015 -0.00001 0.00003 -0.00035 -0.00032 -0.00017 D5 -1.00854 0.00002 0.00058 -0.00040 0.00018 -1.00836 D6 3.13244 0.00000 0.00051 -0.00022 0.00030 3.13274 D7 1.02892 -0.00005 0.00106 -0.00052 0.00053 1.02945 D8 2.11178 0.00009 0.00026 0.00145 0.00171 2.11349 D9 -0.03042 0.00006 0.00020 0.00163 0.00183 -0.02859 D10 -2.13394 0.00002 0.00074 0.00132 0.00206 -2.13188 D11 1.00872 -0.00002 -0.00053 -0.00003 -0.00057 1.00816 D12 -3.13217 -0.00001 -0.00045 -0.00042 -0.00087 -3.13304 D13 -1.02846 0.00001 -0.00095 -0.00059 -0.00153 -1.02999 D14 -2.11185 -0.00008 -0.00027 -0.00130 -0.00158 -2.11343 D15 0.03044 -0.00006 -0.00019 -0.00169 -0.00188 0.02856 D16 2.13415 -0.00005 -0.00069 -0.00186 -0.00254 2.13161 D17 -0.95682 0.00002 0.00040 -0.00010 0.00030 -0.95652 D18 1.16351 0.00003 -0.00062 -0.00045 -0.00107 1.16244 D19 -3.08866 0.00003 -0.00223 -0.00076 -0.00299 -3.09165 D20 -3.12005 0.00000 0.00006 0.00023 0.00029 -3.11976 D21 -0.99972 0.00000 -0.00095 -0.00013 -0.00108 -1.00080 D22 1.03130 0.00000 -0.00257 -0.00044 -0.00301 1.02829 D23 1.05266 0.00002 0.00006 0.00026 0.00031 1.05297 D24 -3.11020 0.00002 -0.00096 -0.00010 -0.00106 -3.11125 D25 -1.07918 0.00002 -0.00258 -0.00041 -0.00298 -1.08216 D26 3.01954 -0.00006 0.00055 0.00021 0.00076 3.02029 D27 0.97516 -0.00002 0.00073 -0.00003 0.00069 0.97585 D28 -1.17078 -0.00003 0.00064 0.00008 0.00072 -1.17006 D29 0.99118 -0.00006 0.00005 0.00014 0.00018 0.99136 D30 -1.05320 -0.00002 0.00023 -0.00011 0.00012 -1.05308 D31 3.08405 -0.00003 0.00014 0.00001 0.00015 3.08420 D32 -1.12840 -0.00004 0.00021 0.00014 0.00034 -1.12806 D33 3.11041 0.00000 0.00038 -0.00011 0.00028 3.11068 D34 0.96447 -0.00001 0.00030 0.00001 0.00031 0.96478 D35 -0.00006 0.00002 0.00000 0.00008 0.00008 0.00002 D36 2.09970 0.00001 -0.00087 -0.00021 -0.00107 2.09863 D37 -2.10533 0.00000 -0.00107 -0.00054 -0.00160 -2.10693 D38 -2.09990 0.00001 0.00086 0.00055 0.00141 -2.09850 D39 -0.00015 0.00000 -0.00001 0.00027 0.00026 0.00011 D40 2.07801 -0.00001 -0.00021 -0.00006 -0.00027 2.07774 D41 2.10505 0.00003 0.00104 0.00107 0.00211 2.10716 D42 -2.07838 0.00002 0.00017 0.00079 0.00096 -2.07742 D43 -0.00022 0.00001 -0.00003 0.00045 0.00043 0.00021 D44 1.42475 -0.00004 0.00231 -0.00007 0.00222 1.42697 D45 -0.68580 -0.00004 0.00099 -0.00066 0.00030 -0.68550 D46 -2.80482 -0.00003 0.00109 -0.00033 0.00075 -2.80407 D47 0.95682 -0.00003 -0.00043 0.00019 -0.00023 0.95659 D48 3.11994 0.00000 -0.00011 0.00010 0.00000 3.11994 D49 -1.05297 0.00001 -0.00016 0.00059 0.00043 -1.05254 D50 -1.16341 -0.00004 0.00061 0.00031 0.00092 -1.16249 D51 0.99972 -0.00001 0.00093 0.00022 0.00115 1.00087 D52 3.10999 0.00000 0.00088 0.00071 0.00159 3.11157 D53 3.08882 -0.00005 0.00224 0.00047 0.00270 3.09152 D54 -1.03124 -0.00002 0.00256 0.00038 0.00293 -1.02831 D55 1.07903 -0.00001 0.00251 0.00087 0.00337 1.08240 D56 0.68610 0.00002 -0.00091 -0.00018 -0.00106 0.68504 D57 -1.42459 0.00003 -0.00226 -0.00042 -0.00267 -1.42725 D58 2.80504 0.00002 -0.00103 -0.00030 -0.00132 2.80372 D59 -0.97506 0.00001 -0.00072 -0.00009 -0.00080 -0.97587 D60 -3.01952 0.00005 -0.00056 -0.00012 -0.00067 -3.02019 D61 1.17090 0.00001 -0.00062 -0.00026 -0.00088 1.17002 D62 1.05344 0.00001 -0.00017 -0.00039 -0.00057 1.05288 D63 -0.99101 0.00005 -0.00002 -0.00043 -0.00044 -0.99145 D64 -3.08378 0.00001 -0.00008 -0.00056 -0.00065 -3.08443 D65 -3.11024 -0.00001 -0.00035 -0.00020 -0.00055 -3.11080 D66 1.12848 0.00003 -0.00020 -0.00023 -0.00042 1.12806 D67 -0.96428 -0.00001 -0.00026 -0.00037 -0.00063 -0.96491 D68 -0.74297 -0.00004 0.00099 -0.00071 0.00025 -0.74272 D69 0.98534 0.00000 0.00381 0.00191 0.00575 0.99110 D70 0.74288 0.00005 -0.00102 0.00097 -0.00002 0.74286 D71 -0.98517 -0.00002 -0.00379 -0.00209 -0.00591 -0.99108 D72 -1.91743 -0.00001 0.00322 0.00234 0.00557 -1.91186 D73 0.17210 0.00002 0.00295 0.00273 0.00569 0.17778 D74 2.25129 -0.00002 0.00304 0.00241 0.00545 2.25674 D75 -0.00011 0.00000 -0.00002 0.00020 0.00018 0.00007 D76 2.13766 0.00001 0.00046 0.00054 0.00100 2.13866 D77 -2.12094 -0.00001 0.00014 0.00009 0.00023 -2.12071 D78 -2.13782 -0.00002 -0.00048 -0.00033 -0.00081 -2.13863 D79 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00005 D80 2.02454 -0.00003 -0.00032 -0.00044 -0.00076 2.02377 D81 2.12079 0.00000 -0.00016 0.00010 -0.00007 2.12072 D82 -2.02462 0.00001 0.00031 0.00043 0.00075 -2.02388 D83 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 D84 1.82828 -0.00005 -0.00508 -0.00483 -0.00990 1.81838 D85 -2.35846 -0.00005 -0.00392 -0.00470 -0.00861 -2.36707 D86 -0.28700 -0.00003 -0.00494 -0.00462 -0.00956 -0.29656 D87 -1.58212 0.00000 -0.00217 -0.00146 -0.00367 -1.58579 D88 -0.51323 0.00004 0.00256 0.00226 0.00488 -0.50835 D89 2.60700 -0.00002 -0.00239 -0.00160 -0.00404 2.60296 D90 -2.60729 0.00003 0.00234 0.00211 0.00450 -2.60278 D91 0.51296 -0.00002 -0.00261 -0.00181 -0.00447 0.50849 D92 1.58185 0.00002 0.00213 0.00191 0.00408 1.58593 D93 0.28697 0.00002 0.00494 0.00461 0.00955 0.29653 D94 -1.82833 0.00006 0.00507 0.00488 0.00994 -1.81839 D95 2.35843 0.00006 0.00392 0.00470 0.00860 2.36703 D96 1.91768 -0.00002 -0.00318 -0.00279 -0.00596 1.91172 D97 -0.17202 -0.00001 -0.00295 -0.00274 -0.00569 -0.17771 D98 -2.25124 0.00002 -0.00304 -0.00235 -0.00539 -2.25663 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.019009 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-5.339236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987173 0.670020 -0.706974 2 6 0 -1.986974 -0.669414 -0.707359 3 6 0 -0.775466 -1.294922 -0.047928 4 6 0 -0.701397 -0.777095 1.414875 5 6 0 -0.701536 0.776877 1.415268 6 6 0 -0.775731 1.295346 -0.047291 7 1 0 -0.798882 -2.388467 -0.070905 8 1 0 -2.787723 -1.275856 -1.122513 9 1 0 -2.787994 1.276526 -1.121899 10 1 0 -0.799166 2.388910 -0.069817 11 1 0 -1.557963 1.166851 1.974569 12 1 0 0.198784 1.180237 1.890422 13 1 0 -1.557847 -1.167410 1.973902 14 1 0 0.198863 -1.180627 1.889996 15 6 0 0.461557 -0.777255 -0.826558 16 8 0 1.708516 -1.146854 -0.237876 17 6 0 2.323850 -0.000303 0.313340 18 6 0 0.461809 0.777314 -0.826505 19 1 0 2.224956 -0.000381 1.411174 20 1 0 3.387311 -0.000453 0.044068 21 8 0 1.708870 1.146493 -0.237735 22 1 0 0.449775 1.184724 -1.841979 23 1 0 0.449336 -1.184622 -1.842034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339434 0.000000 3 C 2.400744 1.514550 0.000000 4 C 2.872213 2.483582 1.553520 0.000000 5 C 2.483585 2.872221 2.537471 1.553972 0.000000 6 C 1.514532 2.400642 2.590269 2.537413 1.553510 7 H 3.342299 2.184441 1.094037 2.193984 3.498227 8 H 2.144757 1.086887 2.281288 3.322628 3.873786 9 H 1.086888 2.144798 3.437445 3.873818 3.322675 10 H 2.184472 3.342259 3.683974 3.498208 2.194006 11 H 2.760749 3.278514 3.280720 2.196790 1.094699 12 H 3.432958 3.866162 3.291319 2.206268 1.095010 13 H 3.278348 2.760672 2.171676 1.094697 2.196723 14 H 3.866252 3.432998 2.172080 1.095010 2.206333 15 C 2.846960 2.453801 1.550635 2.525170 2.965450 16 O 4.144780 3.755664 2.495630 2.945503 3.498853 17 C 4.480547 4.480261 3.378212 3.311934 3.312283 18 C 2.454243 2.846709 2.535980 2.965302 2.525651 19 H 4.762144 4.761947 3.578735 3.027679 3.027953 20 H 5.467969 5.467641 4.360370 4.381760 4.382134 21 O 3.756055 4.144554 3.488332 3.498671 2.946029 22 H 2.737129 3.265415 3.296737 3.972534 3.478723 23 H 3.265675 2.736519 2.175114 3.478178 3.972657 6 7 8 9 10 6 C 0.000000 7 H 3.683962 0.000000 8 H 3.437338 2.509835 0.000000 9 H 2.281302 4.300388 2.552382 0.000000 10 H 1.094047 4.777378 4.300353 2.509922 0.000000 11 H 2.171708 4.171385 4.131711 3.333634 2.499743 12 H 2.172018 4.192588 4.901978 4.243134 2.509847 13 H 3.280563 2.499649 3.333487 4.131594 4.171306 14 H 3.291407 2.509882 4.243109 4.902084 4.192676 15 C 2.536496 2.180762 3.300607 3.855492 3.490943 16 O 3.488860 2.802950 4.584254 5.183905 4.338011 17 C 3.378782 3.949991 5.460484 5.460875 3.950745 18 C 1.551462 3.490336 3.855202 3.301164 2.181714 19 H 3.579127 4.128329 5.759631 5.759914 4.128845 20 H 4.361005 4.820793 6.412379 6.412842 4.821682 21 O 2.496331 4.337349 5.183624 4.584805 2.803933 22 H 2.176007 4.178940 4.129586 3.318146 2.480016 23 H 3.297292 2.478748 3.317316 4.129909 4.179671 11 12 13 14 15 11 H 0.000000 12 H 1.758812 0.000000 13 H 2.334261 2.933286 0.000000 14 H 2.933299 2.360864 1.758762 0.000000 15 C 3.962868 3.358989 3.474592 2.758874 0.000000 16 O 4.573623 3.496326 3.944808 2.609221 1.427606 17 C 4.380686 2.897719 4.380317 2.897341 2.317576 18 C 3.475231 2.759206 3.962731 3.358876 1.554569 19 H 3.998790 2.393514 3.998526 2.393178 2.953058 20 H 5.435547 3.869078 5.435130 3.868652 3.149834 21 O 3.945491 2.609703 4.573502 3.496119 2.367131 22 H 4.312467 3.740833 4.911621 4.425548 2.209202 23 H 4.911734 4.425671 4.311664 3.740428 1.094207 16 17 18 19 20 16 O 0.000000 17 C 1.413171 0.000000 18 C 2.367104 2.317571 0.000000 19 H 2.073758 1.102279 2.953083 0.000000 20 H 2.052335 1.097022 3.149823 1.794450 0.000000 21 O 2.293347 1.413162 1.427622 2.073780 2.052331 22 H 3.097390 3.092223 1.094219 3.890853 3.686588 23 H 2.039677 3.092256 2.209219 3.890837 3.686643 21 22 23 21 O 0.000000 22 H 2.039701 0.000000 23 H 3.097467 2.369345 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017938 0.669335 -0.674535 2 6 0 -2.017455 -0.670099 -0.674421 3 6 0 -0.798400 -1.295104 -0.028561 4 6 0 -0.707832 -0.776711 1.433113 5 6 0 -0.708300 0.777261 1.432927 6 6 0 -0.799215 1.295164 -0.028889 7 1 0 -0.821841 -2.388663 -0.050861 8 1 0 -2.822737 -1.276866 -1.080226 9 1 0 -2.823550 1.275516 -1.080563 10 1 0 -0.823139 2.388715 -0.051556 11 1 0 -1.558403 1.167265 2.001774 12 1 0 0.197272 1.180989 1.897673 13 1 0 -1.557793 -1.166996 2.001978 14 1 0 0.197853 -1.179875 1.898129 15 6 0 0.429587 -0.777469 -0.821385 16 8 0 1.683232 -1.146584 -0.246767 17 6 0 2.304541 0.000303 0.296995 18 6 0 0.429505 0.777100 -0.821915 19 1 0 2.218123 0.000617 1.395882 20 1 0 3.364875 0.000276 0.015661 21 8 0 1.683095 1.146763 -0.247486 22 1 0 0.405851 1.184125 -1.837339 23 1 0 0.405920 -1.185221 -1.836504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130909 1.1788939 1.0795879 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 676.6133279232 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= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000215 -0.000113 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584850975 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000088179 0.000081128 0.000180426 2 6 -0.000141118 -0.000089658 0.000187031 3 6 -0.000080155 -0.000240622 -0.000271893 4 6 -0.000018792 -0.000338481 0.000333033 5 6 0.000027108 0.000331762 0.000302503 6 6 0.000146644 0.000123854 -0.000441737 7 1 -0.000061761 -0.000035102 0.000007762 8 1 0.000038322 0.000024247 -0.000115870 9 1 0.000035705 -0.000029176 -0.000111383 10 1 -0.000029371 0.000018296 -0.000013905 11 1 0.000064017 0.000005287 -0.000041809 12 1 0.000129078 -0.000390957 -0.000047641 13 1 0.000062152 -0.000008320 -0.000042054 14 1 0.000132181 0.000398264 -0.000055672 15 6 0.000096623 0.000302844 0.000137873 16 8 0.000145789 0.000322525 0.000095436 17 6 -0.000295519 -0.000009599 -0.000330563 18 6 -0.000094191 -0.000166738 0.000305792 19 1 -0.000352389 0.000003337 0.000098144 20 1 0.000169833 0.000000846 0.000070490 21 8 0.000103900 -0.000323935 0.000084593 22 1 -0.000011136 0.000075960 -0.000150400 23 1 0.000021258 -0.000055762 -0.000180156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441737 RMS 0.000180323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275104 RMS 0.000068175 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -6.30D-06 DEPred=-5.34D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 2.4821D+00 1.2281D-01 Trust test= 1.18D+00 RLast= 4.09D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.01065 0.01082 0.01773 0.01994 Eigenvalues --- 0.02106 0.02377 0.02646 0.03008 0.03193 Eigenvalues --- 0.03519 0.03977 0.04052 0.04418 0.04833 Eigenvalues --- 0.05060 0.05081 0.05284 0.05473 0.05570 Eigenvalues --- 0.05676 0.05814 0.06360 0.06680 0.06885 Eigenvalues --- 0.07073 0.07350 0.07542 0.07966 0.08634 Eigenvalues --- 0.08681 0.09896 0.10906 0.12567 0.13430 Eigenvalues --- 0.14816 0.15414 0.15997 0.18517 0.20224 Eigenvalues --- 0.22376 0.24755 0.25258 0.26879 0.30120 Eigenvalues --- 0.31497 0.32587 0.32723 0.32757 0.33304 Eigenvalues --- 0.34294 0.34870 0.34956 0.35356 0.35383 Eigenvalues --- 0.36621 0.36811 0.37819 0.38823 0.40143 Eigenvalues --- 0.41716 0.46114 0.47714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.88127099D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36383 0.57586 -1.68396 0.60333 0.14094 Iteration 1 RMS(Cart)= 0.00270487 RMS(Int)= 0.00001795 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53116 0.00015 0.00025 -0.00013 0.00012 2.53129 R2 2.86205 0.00007 -0.00070 0.00034 -0.00036 2.86169 R3 2.05392 0.00000 -0.00001 0.00002 0.00001 2.05393 R4 2.86208 0.00007 -0.00073 0.00033 -0.00039 2.86169 R5 2.05392 0.00000 -0.00001 0.00002 0.00001 2.05393 R6 2.93573 0.00023 -0.00011 0.00036 0.00024 2.93597 R7 2.06743 0.00004 0.00012 -0.00004 0.00008 2.06751 R8 2.93028 0.00018 0.00103 0.00026 0.00128 2.93156 R9 2.93658 0.00013 -0.00063 0.00039 -0.00029 2.93629 R10 2.06868 -0.00007 0.00003 -0.00002 0.00001 2.06869 R11 2.06927 -0.00012 0.00008 -0.00003 0.00002 2.06928 R12 2.93571 0.00024 -0.00010 0.00037 0.00026 2.93597 R13 2.06868 -0.00007 0.00003 -0.00002 0.00001 2.06869 R14 2.06927 -0.00015 0.00007 -0.00003 0.00001 2.06928 R15 2.06745 0.00002 0.00011 -0.00005 0.00006 2.06751 R16 2.93184 -0.00009 0.00000 -0.00027 -0.00028 2.93156 R17 4.52309 -0.00024 -0.01256 -0.01012 -0.02266 4.50043 R18 4.52245 -0.00019 -0.01219 -0.00994 -0.02211 4.50035 R19 2.69778 0.00002 -0.00011 0.00001 -0.00009 2.69770 R20 2.93771 -0.00018 0.00098 0.00009 0.00106 2.93877 R21 2.06775 0.00019 -0.00008 0.00014 0.00006 2.06781 R22 2.67051 -0.00028 0.00001 -0.00031 -0.00029 2.67021 R23 2.08301 0.00007 -0.00069 0.00037 -0.00030 2.08270 R24 2.07307 0.00015 -0.00026 0.00009 -0.00018 2.07289 R25 2.67049 -0.00024 0.00002 -0.00030 -0.00028 2.67021 R26 2.69782 0.00002 -0.00013 0.00000 -0.00011 2.69770 R27 2.06777 0.00017 -0.00009 0.00013 0.00004 2.06781 A1 1.99642 0.00002 0.00008 0.00011 0.00019 1.99661 A2 2.16280 -0.00005 -0.00055 0.00008 -0.00046 2.16233 A3 2.12379 0.00003 0.00053 -0.00020 0.00033 2.12412 A4 1.99653 -0.00002 0.00001 0.00008 0.00008 1.99661 A5 2.16272 -0.00002 -0.00050 0.00010 -0.00039 2.16233 A6 2.12374 0.00004 0.00056 -0.00018 0.00038 2.12412 A7 1.88646 0.00002 0.00078 -0.00049 0.00029 1.88675 A8 1.96768 0.00000 0.00018 0.00000 0.00018 1.96787 A9 1.85629 0.00000 -0.00069 -0.00009 -0.00077 1.85551 A10 1.93261 0.00000 -0.00038 0.00005 -0.00032 1.93229 A11 1.90022 -0.00008 -0.00013 0.00034 0.00020 1.90042 A12 1.91795 0.00006 0.00022 0.00020 0.00041 1.91836 A13 1.91087 -0.00002 0.00009 -0.00001 0.00009 1.91096 A14 1.90149 -0.00001 -0.00038 -0.00007 -0.00045 1.90104 A15 1.90172 0.00006 0.00028 0.00030 0.00058 1.90231 A16 1.93516 0.00004 -0.00011 -0.00006 -0.00017 1.93498 A17 1.94817 -0.00009 0.00106 -0.00027 0.00077 1.94895 A18 1.86528 0.00003 -0.00098 0.00012 -0.00085 1.86443 A19 1.91082 -0.00001 0.00012 0.00001 0.00014 1.91096 A20 1.93525 0.00002 -0.00017 -0.00009 -0.00026 1.93499 A21 1.94808 -0.00007 0.00112 -0.00024 0.00086 1.94894 A22 1.90154 0.00001 -0.00042 -0.00008 -0.00050 1.90105 A23 1.90165 0.00003 0.00033 0.00032 0.00065 1.90230 A24 1.86535 0.00002 -0.00102 0.00010 -0.00092 1.86444 A25 1.88649 -0.00001 0.00077 -0.00050 0.00026 1.88675 A26 1.96774 0.00001 0.00014 -0.00002 0.00013 1.96787 A27 1.85606 0.00003 -0.00053 -0.00001 -0.00053 1.85552 A28 1.93264 0.00001 -0.00040 0.00004 -0.00035 1.93229 A29 1.90002 -0.00005 -0.00001 0.00040 0.00039 1.90041 A30 1.91824 0.00001 0.00003 0.00010 0.00012 1.91836 A31 2.01245 0.00008 -0.00307 -0.00108 -0.00415 2.00830 A32 2.01250 0.00008 -0.00310 -0.00109 -0.00420 2.00831 A33 1.98594 0.00001 0.00068 0.00030 0.00098 1.98691 A34 1.91129 0.00004 -0.00032 0.00007 -0.00025 1.91104 A35 1.91008 0.00000 0.00022 -0.00002 0.00020 1.91027 A36 1.83251 -0.00004 -0.00027 -0.00026 -0.00053 1.83198 A37 1.87136 0.00002 -0.00032 -0.00023 -0.00054 1.87081 A38 1.95231 -0.00002 0.00000 0.00014 0.00014 1.95245 A39 1.90829 0.00006 -0.00059 -0.00031 -0.00092 1.90737 A40 1.92768 0.00002 -0.00009 0.00020 0.00013 1.92781 A41 1.90314 0.00003 -0.00008 0.00002 -0.00006 1.90308 A42 1.89316 -0.00002 -0.00033 -0.00049 -0.00086 1.89230 A43 1.90863 -0.00006 0.00070 0.00006 0.00074 1.90937 A44 1.92773 -0.00001 -0.00012 0.00018 0.00008 1.92781 A45 1.90314 0.00004 -0.00008 0.00002 -0.00006 1.90308 A46 1.91111 0.00009 -0.00020 0.00013 -0.00007 1.91104 A47 1.98591 0.00001 0.00068 0.00030 0.00098 1.98690 A48 1.91029 -0.00004 0.00009 -0.00009 0.00000 1.91029 A49 1.83253 -0.00007 -0.00028 -0.00026 -0.00055 1.83198 A50 1.95228 -0.00003 0.00002 0.00015 0.00017 1.95245 A51 1.87136 0.00003 -0.00032 -0.00023 -0.00054 1.87082 A52 1.03156 -0.00002 0.00399 0.00236 0.00637 1.03794 A53 1.84973 0.00003 0.00494 0.00346 0.00837 1.85811 A54 1.84966 0.00004 0.00502 0.00349 0.00849 1.85815 A55 1.90828 0.00007 -0.00058 -0.00031 -0.00091 1.90737 D1 0.00011 0.00001 -0.00007 -0.00004 -0.00011 0.00000 D2 3.12118 0.00010 0.00385 -0.00012 0.00373 3.12491 D3 -3.12124 -0.00008 -0.00381 0.00014 -0.00367 -3.12492 D4 -0.00017 0.00001 0.00011 0.00006 0.00017 0.00000 D5 -1.00836 -0.00002 0.00081 -0.00027 0.00055 -1.00781 D6 3.13274 -0.00003 0.00068 0.00005 0.00072 3.13346 D7 1.02945 -0.00006 0.00091 -0.00005 0.00085 1.03030 D8 2.11349 0.00006 0.00445 -0.00044 0.00401 2.11751 D9 -0.02859 0.00005 0.00431 -0.00012 0.00419 -0.02440 D10 -2.13188 0.00002 0.00454 -0.00022 0.00432 -2.12756 D11 1.00816 0.00002 -0.00067 0.00034 -0.00034 1.00782 D12 -3.13304 0.00004 -0.00047 0.00006 -0.00041 -3.13345 D13 -1.02999 0.00011 -0.00055 0.00024 -0.00031 -1.03030 D14 -2.11343 -0.00007 -0.00449 0.00042 -0.00408 -2.11750 D15 0.02856 -0.00005 -0.00429 0.00013 -0.00416 0.02441 D16 2.13161 0.00002 -0.00437 0.00031 -0.00405 2.12756 D17 -0.95652 -0.00001 0.00061 -0.00022 0.00039 -0.95613 D18 1.16244 0.00003 0.00029 -0.00035 -0.00005 1.16239 D19 -3.09165 0.00009 -0.00093 -0.00008 -0.00099 -3.09264 D20 -3.11976 -0.00002 0.00010 0.00008 0.00017 -3.11959 D21 -1.00080 0.00001 -0.00023 -0.00004 -0.00027 -1.00107 D22 1.02829 0.00007 -0.00145 0.00022 -0.00121 1.02708 D23 1.05297 -0.00005 0.00015 -0.00042 -0.00027 1.05270 D24 -3.11125 -0.00001 -0.00017 -0.00054 -0.00071 -3.11196 D25 -1.08216 0.00005 -0.00140 -0.00027 -0.00165 -1.08381 D26 3.02029 -0.00006 0.00037 -0.00022 0.00014 3.02043 D27 0.97585 -0.00004 0.00050 -0.00013 0.00037 0.97622 D28 -1.17006 -0.00003 0.00057 -0.00033 0.00023 -1.16982 D29 0.99136 -0.00003 -0.00012 0.00023 0.00011 0.99147 D30 -1.05308 -0.00002 0.00001 0.00032 0.00034 -1.05274 D31 3.08420 -0.00001 0.00008 0.00012 0.00020 3.08440 D32 -1.12806 -0.00002 0.00029 -0.00017 0.00012 -1.12793 D33 3.11068 0.00000 0.00042 -0.00008 0.00035 3.11104 D34 0.96478 0.00000 0.00049 -0.00028 0.00021 0.96499 D35 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 D36 2.09863 0.00000 -0.00055 -0.00016 -0.00071 2.09792 D37 -2.10693 -0.00001 -0.00123 -0.00026 -0.00148 -2.10841 D38 -2.09850 -0.00002 0.00048 0.00012 0.00059 -2.09790 D39 0.00011 0.00000 -0.00007 -0.00003 -0.00010 0.00001 D40 2.07774 -0.00001 -0.00074 -0.00013 -0.00087 2.07687 D41 2.10716 -0.00002 0.00110 0.00019 0.00127 2.10843 D42 -2.07742 0.00000 0.00055 0.00003 0.00058 -2.07683 D43 0.00021 -0.00001 -0.00012 -0.00006 -0.00019 0.00002 D44 1.42697 -0.00006 0.00200 0.00039 0.00238 1.42936 D45 -0.68550 -0.00001 0.00102 0.00038 0.00139 -0.68411 D46 -2.80407 -0.00002 0.00117 0.00053 0.00169 -2.80238 D47 0.95659 0.00001 -0.00066 0.00020 -0.00046 0.95612 D48 3.11994 0.00003 -0.00022 -0.00013 -0.00035 3.11959 D49 -1.05254 0.00001 -0.00044 0.00027 -0.00017 -1.05271 D50 -1.16249 -0.00001 -0.00027 0.00036 0.00008 -1.16240 D51 1.00087 0.00000 0.00017 0.00002 0.00019 1.00106 D52 3.11157 -0.00002 -0.00005 0.00043 0.00037 3.11194 D53 3.09152 -0.00006 0.00100 0.00011 0.00110 3.09262 D54 -1.02831 -0.00005 0.00144 -0.00022 0.00121 -1.02710 D55 1.08240 -0.00006 0.00122 0.00018 0.00139 1.08378 D56 0.68504 0.00003 -0.00075 -0.00024 -0.00098 0.68406 D57 -1.42725 0.00007 -0.00184 -0.00031 -0.00214 -1.42940 D58 2.80372 0.00003 -0.00096 -0.00043 -0.00139 2.80233 D59 -0.97587 0.00005 -0.00047 0.00015 -0.00032 -0.97618 D60 -3.02019 0.00007 -0.00041 0.00020 -0.00019 -3.02039 D61 1.17002 0.00005 -0.00051 0.00036 -0.00015 1.16987 D62 1.05288 0.00003 0.00015 -0.00024 -0.00010 1.05278 D63 -0.99145 0.00004 0.00021 -0.00019 0.00002 -0.99143 D64 -3.08443 0.00003 0.00010 -0.00003 0.00007 -3.08436 D65 -3.11080 0.00001 -0.00033 0.00012 -0.00021 -3.11101 D66 1.12806 0.00003 -0.00027 0.00018 -0.00009 1.12797 D67 -0.96491 0.00001 -0.00038 0.00033 -0.00005 -0.96496 D68 -0.74272 -0.00005 0.00032 -0.00038 -0.00010 -0.74282 D69 0.99110 -0.00002 0.00424 0.00226 0.00653 0.99762 D70 0.74286 0.00004 -0.00041 0.00034 -0.00003 0.74284 D71 -0.99108 0.00004 -0.00418 -0.00224 -0.00645 -0.99753 D72 -1.91186 -0.00002 0.00379 0.00278 0.00658 -1.90528 D73 0.17778 0.00001 0.00360 0.00286 0.00647 0.18425 D74 2.25674 -0.00003 0.00331 0.00278 0.00610 2.26283 D75 0.00007 -0.00001 -0.00006 -0.00003 -0.00009 -0.00002 D76 2.13866 0.00002 0.00047 0.00024 0.00072 2.13938 D77 -2.12071 0.00000 -0.00005 -0.00010 -0.00015 -2.12086 D78 -2.13863 -0.00001 -0.00054 -0.00027 -0.00081 -2.13944 D79 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00004 D80 2.02377 0.00000 -0.00053 -0.00034 -0.00087 2.02291 D81 2.12072 0.00000 0.00000 0.00008 0.00007 2.12080 D82 -2.02388 0.00002 0.00053 0.00035 0.00089 -2.02299 D83 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00004 D84 1.81838 -0.00003 -0.00649 -0.00476 -0.01124 1.80714 D85 -2.36707 -0.00007 -0.00574 -0.00455 -0.01028 -2.37735 D86 -0.29656 -0.00002 -0.00608 -0.00479 -0.01087 -0.30743 D87 -1.58579 0.00000 -0.00274 -0.00168 -0.00448 -1.59026 D88 -0.50835 0.00000 0.00315 0.00199 0.00520 -0.50314 D89 2.60296 0.00000 -0.00303 -0.00188 -0.00496 2.59800 D90 -2.60278 -0.00001 0.00287 0.00180 0.00472 -2.59806 D91 0.50849 -0.00002 -0.00329 -0.00205 -0.00541 0.50308 D92 1.58593 -0.00003 0.00260 0.00162 0.00427 1.59020 D93 0.29653 0.00003 0.00608 0.00480 0.01088 0.30740 D94 -1.81839 0.00003 0.00648 0.00476 0.01121 -1.80717 D95 2.36703 0.00007 0.00574 0.00455 0.01028 2.37731 D96 1.91172 0.00005 -0.00365 -0.00272 -0.00637 1.90535 D97 -0.17771 -0.00002 -0.00360 -0.00287 -0.00647 -0.18418 D98 -2.25663 0.00003 -0.00334 -0.00280 -0.00614 -2.26276 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.023733 0.001800 NO RMS Displacement 0.002706 0.001200 NO Predicted change in Energy=-4.239100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986703 0.669962 -0.705699 2 6 0 -1.986775 -0.669536 -0.705904 3 6 0 -0.775103 -1.295221 -0.047422 4 6 0 -0.699131 -0.777092 1.415311 5 6 0 -0.699046 0.776725 1.415552 6 6 0 -0.774968 1.295316 -0.047021 7 1 0 -0.798857 -2.388811 -0.069813 8 1 0 -2.786578 -1.275520 -1.123560 9 1 0 -2.786441 1.276159 -1.123169 10 1 0 -0.798610 2.388916 -0.069070 11 1 0 -1.555207 1.166611 1.975333 12 1 0 0.200921 1.180878 1.890718 13 1 0 -1.555343 -1.167055 1.974960 14 1 0 0.200781 -1.181496 1.890370 15 6 0 0.461261 -0.777462 -0.828388 16 8 0 1.709763 -1.146265 -0.242594 17 6 0 2.320666 -0.000202 0.314140 18 6 0 0.461353 0.777669 -0.828129 19 1 0 2.212397 -0.000401 1.410928 20 1 0 3.386108 -0.000209 0.053208 21 8 0 1.709876 1.146130 -0.242159 22 1 0 0.447798 1.185393 -1.843480 23 1 0 0.447615 -1.184848 -1.843871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339499 0.000000 3 C 2.400677 1.514341 0.000000 4 C 2.872367 2.483777 1.553646 0.000000 5 C 2.483780 2.872367 2.537526 1.553817 0.000000 6 C 1.514340 2.400676 2.590537 2.537526 1.553647 7 H 3.342368 2.184415 1.094077 2.193895 3.498127 8 H 2.144600 1.086893 2.281336 3.324414 3.875124 9 H 1.086893 2.144600 3.437254 3.875124 3.324418 10 H 2.184413 3.342368 3.684275 3.498126 2.193894 11 H 2.760576 3.278218 3.280353 2.196468 1.094704 12 H 3.433382 3.866845 3.292427 2.206751 1.095017 13 H 3.278207 2.760560 2.171458 1.094704 2.196466 14 H 3.866854 3.433386 2.172629 1.095018 2.206756 15 C 2.846510 2.453473 1.551315 2.526003 2.965986 16 O 4.144516 3.755838 2.496966 2.947492 3.499958 17 C 4.476899 4.476890 3.375142 3.306858 3.306870 18 C 2.453482 2.846520 2.536770 2.965979 2.525992 19 H 4.749941 4.749922 3.567702 3.013347 3.013378 20 H 5.467373 5.467369 4.359226 4.375848 4.375853 21 O 3.755836 4.144506 3.489017 3.499900 2.947434 22 H 2.736240 3.265270 3.297689 3.973224 3.479015 23 H 3.265220 2.736196 2.175880 3.479017 3.973215 6 7 8 9 10 6 C 0.000000 7 H 3.684275 0.000000 8 H 3.437253 2.510147 0.000000 9 H 2.281335 4.300239 2.551679 0.000000 10 H 1.094077 4.777727 4.300238 2.510144 0.000000 11 H 2.171463 4.170816 4.133208 3.335963 2.499210 12 H 2.172622 4.193556 4.903561 4.244635 2.509818 13 H 3.280345 2.499211 3.335945 4.133196 4.170807 14 H 3.292441 2.509821 4.244635 4.903569 4.193570 15 C 2.536770 2.181692 3.299037 3.853806 3.491387 16 O 3.489048 2.804808 4.583654 5.182606 4.338151 17 C 3.375168 3.947695 5.456863 5.456877 3.947736 18 C 1.551316 3.491385 3.853819 3.299047 2.181696 19 H 3.567751 4.118828 5.747982 5.748012 4.118906 20 H 4.359241 4.820216 6.411961 6.411968 4.820242 21 O 2.496955 4.338116 5.182601 4.583661 2.804813 22 H 2.175891 4.180308 4.127416 3.314723 2.480026 23 H 3.297665 2.480021 3.314675 4.127358 4.180285 11 12 13 14 15 11 H 0.000000 12 H 1.758223 0.000000 13 H 2.333666 2.933317 0.000000 14 H 2.933312 2.362374 1.758219 0.000000 15 C 3.963131 3.361012 3.475231 2.760930 0.000000 16 O 4.574782 3.499031 3.947011 2.613006 1.427560 17 C 4.375318 2.893764 4.375308 2.893764 2.316655 18 C 3.475226 2.760894 3.963121 3.361021 1.555130 19 H 3.984383 2.381524 3.984354 2.381480 2.947004 20 H 5.428869 3.862230 5.428867 3.862241 3.152152 21 O 3.946955 2.612913 4.574724 3.498984 2.367047 22 H 4.312274 3.742352 4.911931 4.427732 2.209839 23 H 4.911921 4.427716 4.312265 3.742392 1.094238 16 17 18 19 20 16 O 0.000000 17 C 1.413017 0.000000 18 C 2.367045 2.316658 0.000000 19 H 2.073591 1.102119 2.947019 0.000000 20 H 2.052091 1.096928 3.152148 1.794714 0.000000 21 O 2.292396 1.413015 1.427562 2.073586 2.052094 22 H 3.097099 3.093314 1.094239 3.887298 3.692796 23 H 2.039264 3.093334 2.209840 3.887298 3.692834 21 22 23 21 O 0.000000 22 H 2.039267 0.000000 23 H 3.097135 2.370241 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017156 0.669710 -0.674075 2 6 0 -2.017144 -0.669789 -0.674022 3 6 0 -0.798548 -1.295271 -0.028247 4 6 0 -0.707173 -0.776856 1.433503 5 6 0 -0.707186 0.776962 1.433445 6 6 0 -0.798575 1.295266 -0.028345 7 1 0 -0.822467 -2.388867 -0.050175 8 1 0 -2.821272 -1.275902 -1.083096 9 1 0 -2.821295 1.275777 -1.083197 10 1 0 -0.822518 2.388859 -0.050353 11 1 0 -1.557415 1.166902 2.002157 12 1 0 0.197721 1.181261 1.899007 13 1 0 -1.557405 -1.166764 2.002234 14 1 0 0.197729 -1.181113 1.899114 15 6 0 0.429469 -0.777586 -0.822319 16 8 0 1.684109 -1.146199 -0.249666 17 6 0 2.300782 0.000009 0.300368 18 6 0 0.429465 0.777544 -0.822361 19 1 0 2.204096 0.000015 1.398238 20 1 0 3.363410 0.000018 0.028205 21 8 0 1.684080 1.146197 -0.249673 22 1 0 0.405167 1.185072 -1.837589 23 1 0 0.405131 -1.185169 -1.837524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120608 1.1793284 1.0803121 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 676.6511765704 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000067 0.000064 Ang= -0.02 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584859996 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000152088 -0.000010238 0.000052625 2 6 -0.000152081 0.000009864 0.000052681 3 6 0.000181832 -0.000183966 -0.000278921 4 6 -0.000099579 -0.000443621 0.000314855 5 6 -0.000098664 0.000442969 0.000314432 6 6 0.000182535 0.000184073 -0.000278574 7 1 -0.000031588 -0.000000243 -0.000032280 8 1 0.000014556 0.000001043 -0.000028534 9 1 0.000014466 -0.000001057 -0.000028473 10 1 -0.000031353 0.000000136 -0.000032390 11 1 0.000033455 -0.000010985 -0.000046273 12 1 0.000184612 -0.000443687 -0.000119727 13 1 0.000033485 0.000011043 -0.000046221 14 1 0.000184850 0.000444375 -0.000120404 15 6 -0.000049291 0.000370864 0.000209291 16 8 0.000128133 0.000179786 0.000087453 17 6 -0.000302121 -0.000000581 -0.000373503 18 6 -0.000049371 -0.000370596 0.000209717 19 1 -0.000241789 -0.000000185 0.000202414 20 1 0.000144566 0.000000035 0.000088941 21 8 0.000128136 -0.000179259 0.000085747 22 1 -0.000011747 0.000051271 -0.000116228 23 1 -0.000010952 -0.000051040 -0.000116628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444375 RMS 0.000183680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246672 RMS 0.000061858 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -9.02D-06 DEPred=-4.24D-06 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 2.4821D+00 1.5222D-01 Trust test= 2.13D+00 RLast= 5.07D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.01010 0.01068 0.01776 0.02047 Eigenvalues --- 0.02106 0.02398 0.02649 0.02970 0.03112 Eigenvalues --- 0.03520 0.03854 0.04033 0.04419 0.04821 Eigenvalues --- 0.05056 0.05074 0.05317 0.05477 0.05577 Eigenvalues --- 0.05719 0.05996 0.06359 0.06715 0.06903 Eigenvalues --- 0.07073 0.07508 0.07524 0.07958 0.08629 Eigenvalues --- 0.08931 0.10008 0.11167 0.12600 0.13162 Eigenvalues --- 0.14899 0.15408 0.15999 0.18517 0.20515 Eigenvalues --- 0.22450 0.25236 0.25484 0.26897 0.30122 Eigenvalues --- 0.31439 0.32432 0.32587 0.32739 0.33319 Eigenvalues --- 0.34057 0.34871 0.34980 0.35356 0.35384 Eigenvalues --- 0.36626 0.36810 0.37197 0.38602 0.38819 Eigenvalues --- 0.40144 0.44101 0.47299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.97417117D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.06858 -1.89811 -1.63570 2.05476 -0.58953 Iteration 1 RMS(Cart)= 0.00523518 RMS(Int)= 0.00004859 Iteration 2 RMS(Cart)= 0.00004084 RMS(Int)= 0.00002878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53129 0.00008 0.00008 0.00026 0.00036 2.53164 R2 2.86169 0.00014 -0.00028 0.00012 -0.00014 2.86154 R3 2.05393 0.00000 0.00003 -0.00001 0.00002 2.05395 R4 2.86169 0.00014 -0.00027 0.00013 -0.00014 2.86155 R5 2.05393 0.00000 0.00003 -0.00001 0.00002 2.05395 R6 2.93597 0.00017 0.00096 -0.00016 0.00078 2.93674 R7 2.06751 0.00000 0.00007 -0.00005 0.00003 2.06753 R8 2.93156 -0.00001 0.00061 -0.00034 0.00027 2.93183 R9 2.93629 0.00015 0.00014 0.00020 0.00025 2.93654 R10 2.06869 -0.00005 -0.00011 -0.00001 -0.00012 2.06857 R11 2.06928 -0.00011 -0.00026 0.00012 -0.00019 2.06910 R12 2.93597 0.00017 0.00096 -0.00017 0.00077 2.93674 R13 2.06869 -0.00005 -0.00011 -0.00001 -0.00012 2.06857 R14 2.06928 -0.00011 -0.00026 0.00012 -0.00019 2.06909 R15 2.06751 0.00000 0.00007 -0.00004 0.00003 2.06754 R16 2.93156 -0.00001 0.00082 -0.00021 0.00060 2.93216 R17 4.50043 -0.00021 -0.03658 -0.01157 -0.04812 4.45231 R18 4.50035 -0.00021 -0.03649 -0.01156 -0.04801 4.45234 R19 2.69770 0.00007 -0.00012 0.00023 0.00013 2.69783 R20 2.93877 -0.00025 0.00112 -0.00057 0.00054 2.93931 R21 2.06781 0.00013 0.00040 -0.00022 0.00018 2.06799 R22 2.67021 -0.00019 -0.00099 0.00022 -0.00077 2.66944 R23 2.08270 0.00012 0.00018 -0.00023 0.00000 2.08270 R24 2.07289 0.00012 0.00013 -0.00027 -0.00015 2.07275 R25 2.67021 -0.00018 -0.00100 0.00022 -0.00077 2.66944 R26 2.69770 0.00007 -0.00011 0.00023 0.00014 2.69784 R27 2.06781 0.00013 0.00040 -0.00022 0.00018 2.06800 A1 1.99661 -0.00001 0.00038 -0.00016 0.00021 1.99682 A2 2.16233 0.00001 -0.00068 0.00021 -0.00047 2.16186 A3 2.12412 0.00001 0.00040 -0.00007 0.00032 2.12444 A4 1.99661 -0.00001 0.00039 -0.00015 0.00023 1.99684 A5 2.16233 0.00001 -0.00069 0.00021 -0.00048 2.16185 A6 2.12412 0.00001 0.00039 -0.00007 0.00031 2.12443 A7 1.88675 -0.00002 0.00006 -0.00029 -0.00024 1.88651 A8 1.96787 0.00000 0.00026 -0.00019 0.00007 1.96793 A9 1.85551 0.00003 -0.00075 0.00032 -0.00042 1.85510 A10 1.93229 0.00001 -0.00025 0.00013 -0.00011 1.93218 A11 1.90042 -0.00005 0.00007 0.00021 0.00026 1.90068 A12 1.91836 0.00002 0.00060 -0.00016 0.00043 1.91879 A13 1.91096 -0.00002 0.00020 -0.00010 0.00012 1.91108 A14 1.90104 0.00000 -0.00039 -0.00001 -0.00040 1.90064 A15 1.90231 0.00004 0.00114 0.00013 0.00128 1.90359 A16 1.93498 0.00004 0.00014 0.00009 0.00023 1.93521 A17 1.94895 -0.00010 -0.00054 -0.00043 -0.00101 1.94793 A18 1.86443 0.00004 -0.00054 0.00033 -0.00019 1.86424 A19 1.91096 -0.00002 0.00019 -0.00010 0.00011 1.91107 A20 1.93499 0.00004 0.00015 0.00010 0.00025 1.93523 A21 1.94894 -0.00010 -0.00056 -0.00043 -0.00103 1.94791 A22 1.90105 0.00000 -0.00038 -0.00001 -0.00038 1.90066 A23 1.90230 0.00004 0.00111 0.00013 0.00126 1.90355 A24 1.86444 0.00004 -0.00053 0.00034 -0.00017 1.86426 A25 1.88675 -0.00002 0.00007 -0.00028 -0.00023 1.88652 A26 1.96787 0.00000 0.00027 -0.00019 0.00008 1.96795 A27 1.85552 0.00003 -0.00079 0.00030 -0.00047 1.85505 A28 1.93229 0.00001 -0.00024 0.00013 -0.00010 1.93219 A29 1.90041 -0.00005 0.00004 0.00019 0.00021 1.90062 A30 1.91836 0.00002 0.00063 -0.00014 0.00049 1.91885 A31 2.00830 0.00013 -0.00365 -0.00078 -0.00444 2.00386 A32 2.00831 0.00013 -0.00371 -0.00079 -0.00451 2.00379 A33 1.98691 -0.00001 0.00104 0.00050 0.00156 1.98847 A34 1.91104 0.00007 0.00006 0.00006 0.00012 1.91116 A35 1.91027 -0.00003 0.00013 -0.00036 -0.00023 1.91004 A36 1.83198 -0.00002 -0.00095 0.00020 -0.00077 1.83121 A37 1.87081 0.00002 -0.00074 -0.00025 -0.00099 1.86982 A38 1.95245 -0.00003 0.00044 -0.00013 0.00031 1.95276 A39 1.90737 0.00003 -0.00103 -0.00115 -0.00223 1.90514 A40 1.92781 0.00001 0.00032 -0.00011 0.00026 1.92807 A41 1.90308 0.00004 0.00010 0.00017 0.00029 1.90337 A42 1.89230 -0.00002 -0.00146 0.00014 -0.00139 1.89092 A43 1.90937 -0.00008 0.00060 -0.00029 0.00028 1.90964 A44 1.92781 0.00001 0.00031 -0.00008 0.00028 1.92808 A45 1.90308 0.00004 0.00010 0.00018 0.00029 1.90337 A46 1.91104 0.00007 0.00004 0.00005 0.00008 1.91112 A47 1.98690 -0.00001 0.00105 0.00050 0.00156 1.98846 A48 1.91029 -0.00003 0.00015 -0.00034 -0.00019 1.91010 A49 1.83198 -0.00002 -0.00095 0.00020 -0.00077 1.83121 A50 1.95245 -0.00003 0.00043 -0.00014 0.00031 1.95276 A51 1.87082 0.00002 -0.00074 -0.00025 -0.00099 1.86982 A52 1.03794 -0.00003 0.00874 0.00258 0.01136 1.04930 A53 1.85811 -0.00001 0.01161 0.00378 0.01534 1.87345 A54 1.85815 -0.00001 0.01158 0.00378 0.01531 1.87346 A55 1.90737 0.00003 -0.00103 -0.00116 -0.00223 1.90514 D1 0.00000 0.00000 0.00002 0.00002 0.00004 0.00003 D2 3.12491 0.00007 0.00607 -0.00114 0.00492 3.12983 D3 -3.12492 -0.00007 -0.00607 0.00114 -0.00492 -3.12984 D4 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 D5 -1.00781 -0.00005 0.00054 -0.00046 0.00009 -1.00772 D6 3.13346 -0.00005 0.00063 -0.00030 0.00033 3.13379 D7 1.03030 -0.00010 0.00021 -0.00022 -0.00001 1.03029 D8 2.11751 0.00001 0.00647 -0.00155 0.00492 2.12243 D9 -0.02440 0.00001 0.00655 -0.00140 0.00516 -0.01924 D10 -2.12756 -0.00004 0.00614 -0.00132 0.00482 -2.12275 D11 1.00782 0.00005 -0.00056 0.00043 -0.00014 1.00768 D12 -3.13345 0.00005 -0.00067 0.00027 -0.00041 -3.13386 D13 -1.03030 0.00010 -0.00028 0.00017 -0.00011 -1.03041 D14 -2.11750 -0.00001 -0.00645 0.00156 -0.00490 -2.12240 D15 0.02441 -0.00001 -0.00656 0.00140 -0.00516 0.01924 D16 2.12756 0.00004 -0.00617 0.00130 -0.00487 2.12269 D17 -0.95613 -0.00004 0.00063 -0.00046 0.00017 -0.95596 D18 1.16239 0.00000 0.00068 -0.00041 0.00028 1.16267 D19 -3.09264 0.00007 0.00045 0.00006 0.00054 -3.09211 D20 -3.11959 -0.00004 0.00044 -0.00011 0.00032 -3.11927 D21 -1.00107 0.00000 0.00049 -0.00006 0.00042 -1.00065 D22 1.02708 0.00008 0.00025 0.00041 0.00068 1.02776 D23 1.05270 -0.00004 -0.00019 -0.00012 -0.00031 1.05239 D24 -3.11196 0.00000 -0.00014 -0.00007 -0.00021 -3.11217 D25 -1.08381 0.00008 -0.00038 0.00039 0.00005 -1.08376 D26 3.02043 -0.00003 -0.00053 0.00056 0.00002 3.02045 D27 0.97622 -0.00005 -0.00002 -0.00005 -0.00007 0.97615 D28 -1.16982 -0.00004 -0.00069 0.00031 -0.00039 -1.17021 D29 0.99147 0.00000 -0.00024 0.00062 0.00039 0.99186 D30 -1.05274 -0.00002 0.00027 0.00002 0.00030 -1.05244 D31 3.08440 -0.00001 -0.00039 0.00038 -0.00001 3.08439 D32 -1.12793 0.00000 -0.00034 0.00043 0.00009 -1.12785 D33 3.11104 -0.00002 0.00017 -0.00017 0.00001 3.11104 D34 0.96499 -0.00001 -0.00050 0.00019 -0.00031 0.96468 D35 0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 D36 2.09792 0.00002 -0.00023 0.00000 -0.00021 2.09771 D37 -2.10841 0.00003 -0.00116 0.00021 -0.00094 -2.10935 D38 -2.09790 -0.00002 0.00029 0.00003 0.00031 -2.09759 D39 0.00001 0.00000 0.00005 0.00001 0.00006 0.00008 D40 2.07687 0.00001 -0.00088 0.00022 -0.00067 2.07620 D41 2.10843 -0.00003 0.00124 -0.00017 0.00106 2.10950 D42 -2.07683 -0.00001 0.00099 -0.00018 0.00081 -2.07602 D43 0.00002 0.00000 0.00006 0.00002 0.00008 0.00010 D44 1.42936 -0.00006 0.00266 0.00031 0.00295 1.43231 D45 -0.68411 0.00000 0.00199 0.00062 0.00260 -0.68151 D46 -2.80238 -0.00001 0.00250 0.00055 0.00304 -2.79933 D47 0.95612 0.00004 -0.00065 0.00044 -0.00021 0.95592 D48 3.11959 0.00004 -0.00043 0.00010 -0.00032 3.11926 D49 -1.05271 0.00004 0.00022 0.00014 0.00036 -1.05236 D50 -1.16240 0.00000 -0.00072 0.00039 -0.00034 -1.16274 D51 1.00106 0.00000 -0.00051 0.00005 -0.00045 1.00061 D52 3.11194 0.00000 0.00015 0.00009 0.00023 3.11217 D53 3.09262 -0.00007 -0.00050 -0.00008 -0.00061 3.09201 D54 -1.02710 -0.00008 -0.00028 -0.00042 -0.00073 -1.02783 D55 1.08378 -0.00008 0.00037 -0.00038 -0.00005 1.08374 D56 0.68406 0.00000 -0.00205 -0.00065 -0.00268 0.68138 D57 -1.42940 0.00006 -0.00269 -0.00033 -0.00299 -1.43239 D58 2.80233 0.00001 -0.00254 -0.00057 -0.00310 2.79923 D59 -0.97618 0.00005 0.00000 0.00003 0.00003 -0.97615 D60 -3.02039 0.00003 0.00052 -0.00056 -0.00003 -3.02042 D61 1.16987 0.00004 0.00067 -0.00033 0.00034 1.17021 D62 1.05278 0.00002 -0.00031 -0.00005 -0.00038 1.05240 D63 -0.99143 0.00000 0.00021 -0.00064 -0.00044 -0.99186 D64 -3.08436 0.00001 0.00035 -0.00041 -0.00006 -3.08442 D65 -3.11101 0.00002 -0.00020 0.00015 -0.00006 -3.11107 D66 1.12797 0.00000 0.00032 -0.00045 -0.00012 1.12785 D67 -0.96496 0.00001 0.00047 -0.00021 0.00025 -0.96471 D68 -0.74282 -0.00003 -0.00021 -0.00011 -0.00038 -0.74320 D69 0.99762 -0.00004 0.00886 0.00278 0.01169 1.00932 D70 0.74284 0.00003 0.00022 0.00012 0.00041 0.74324 D71 -0.99753 0.00004 -0.00890 -0.00278 -0.01173 -1.00926 D72 -1.90528 -0.00006 0.00906 0.00245 0.01150 -1.89378 D73 0.18425 0.00001 0.00908 0.00294 0.01202 0.19627 D74 2.26283 -0.00002 0.00876 0.00276 0.01151 2.27435 D75 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00001 D76 2.13938 0.00002 0.00073 0.00076 0.00149 2.14086 D77 -2.12086 0.00001 -0.00049 0.00050 0.00002 -2.12084 D78 -2.13944 -0.00002 -0.00069 -0.00073 -0.00143 -2.14087 D79 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D80 2.02291 0.00000 -0.00120 -0.00024 -0.00145 2.02146 D81 2.12080 -0.00001 0.00052 -0.00048 0.00004 2.12083 D82 -2.02299 0.00000 0.00122 0.00026 0.00149 -2.02150 D83 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D84 1.80714 -0.00001 -0.01561 -0.00510 -0.02067 1.78647 D85 -2.37735 -0.00007 -0.01460 -0.00542 -0.01999 -2.39734 D86 -0.30743 -0.00002 -0.01526 -0.00503 -0.02028 -0.32772 D87 -1.59026 0.00003 -0.00598 -0.00206 -0.00814 -1.59840 D88 -0.50314 -0.00001 0.00747 0.00202 0.00961 -0.49354 D89 2.59800 0.00002 -0.00670 -0.00203 -0.00883 2.58917 D90 -2.59806 -0.00002 0.00675 0.00206 0.00892 -2.58914 D91 0.50308 0.00001 -0.00740 -0.00201 -0.00953 0.49355 D92 1.59020 -0.00003 0.00605 0.00207 0.00822 1.59842 D93 0.30740 0.00002 0.01527 0.00503 0.02030 0.32770 D94 -1.80717 0.00001 0.01561 0.00513 0.02070 -1.78648 D95 2.37731 0.00007 0.01461 0.00542 0.02001 2.39732 D96 1.90535 0.00006 -0.00910 -0.00248 -0.01158 1.89376 D97 -0.18418 -0.00001 -0.00910 -0.00295 -0.01205 -0.19623 D98 -2.26276 0.00002 -0.00877 -0.00277 -0.01154 -2.27430 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.045979 0.001800 NO RMS Displacement 0.005240 0.001200 NO Predicted change in Energy=-6.154323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986623 0.670075 -0.703196 2 6 0 -1.986634 -0.669613 -0.703449 3 6 0 -0.773769 -1.295556 -0.047582 4 6 0 -0.694883 -0.777151 1.415334 5 6 0 -0.694815 0.776801 1.415609 6 6 0 -0.773717 1.295715 -0.047125 7 1 0 -0.797873 -2.389158 -0.069689 8 1 0 -2.785493 -1.275184 -1.123527 9 1 0 -2.785447 1.275832 -1.123072 10 1 0 -0.797735 2.389328 -0.068859 11 1 0 -1.549856 1.166893 1.976827 12 1 0 0.205928 1.179867 1.889997 13 1 0 -1.550007 -1.167345 1.976354 14 1 0 0.205769 -1.180488 1.889669 15 6 0 0.460781 -0.777620 -0.831573 16 8 0 1.711856 -1.145375 -0.250457 17 6 0 2.314163 -0.000207 0.316357 18 6 0 0.460900 0.777794 -0.831369 19 1 0 2.188066 -0.000363 1.411237 20 1 0 3.383565 -0.000253 0.072516 21 8 0 1.712022 1.145211 -0.250128 22 1 0 0.444892 1.185831 -1.846664 23 1 0 0.444686 -1.185393 -1.846969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339688 0.000000 3 C 2.400947 1.514268 0.000000 4 C 2.872494 2.483834 1.554056 0.000000 5 C 2.483846 2.872511 2.538075 1.553952 0.000000 6 C 1.514264 2.400926 2.591271 2.538065 1.554055 7 H 3.342658 2.184408 1.094090 2.194189 3.498575 8 H 2.144506 1.086902 2.281470 3.326335 3.876698 9 H 1.086903 2.144514 3.437377 3.876687 3.326360 10 H 2.184415 3.342650 3.685023 3.498570 2.194192 11 H 2.760456 3.278325 3.280884 2.196716 1.094638 12 H 3.433921 3.867023 3.292679 2.206056 1.094918 13 H 3.278221 2.760386 2.171475 1.094639 2.196700 14 H 3.867055 3.433932 2.173862 1.094919 2.206074 15 C 2.846416 2.453145 1.551455 2.526687 2.966724 16 O 4.144825 3.756379 2.498409 2.950058 3.501800 17 C 4.470517 4.470455 3.368339 3.296323 3.296368 18 C 2.453242 2.846362 2.537225 2.966709 2.526774 19 H 4.727403 4.727358 3.546568 2.985767 2.985801 20 H 5.467173 5.467102 4.356106 4.363538 4.363587 21 O 3.756460 4.144773 3.489631 3.501775 2.950130 22 H 2.736016 3.265261 3.298349 3.974042 3.479750 23 H 3.265309 2.735870 2.175904 3.479640 3.974051 6 7 8 9 10 6 C 0.000000 7 H 3.685021 0.000000 8 H 3.437355 2.510407 0.000000 9 H 2.281472 4.300257 2.551016 0.000000 10 H 1.094093 4.778486 4.300251 2.510426 0.000000 11 H 2.171490 4.171236 4.135546 3.338851 2.498973 12 H 2.173837 4.193557 4.904814 4.246895 2.511424 13 H 3.280817 2.498965 3.338760 4.135440 4.171179 14 H 3.292741 2.511427 4.246877 4.904843 4.193619 15 C 2.537333 2.182139 3.297135 3.852224 3.492155 16 O 3.489748 2.806851 4.583148 5.181644 4.338796 17 C 3.368462 3.942193 5.450259 5.450344 3.942356 18 C 1.551631 3.492027 3.852161 3.297256 2.182343 19 H 3.546660 4.100648 5.725948 5.726013 4.100770 20 H 4.356242 4.817833 6.411961 6.412061 4.818023 21 O 2.498551 4.338651 5.181581 4.583265 2.807056 22 H 2.176102 4.181225 4.124913 3.311612 2.480547 23 H 3.298460 2.480267 3.311417 4.124975 4.181377 11 12 13 14 15 11 H 0.000000 12 H 1.757978 0.000000 13 H 2.334238 2.932605 0.000000 14 H 2.932578 2.360355 1.757964 0.000000 15 C 3.963698 3.362089 3.475573 2.762697 0.000000 16 O 4.576696 3.500873 3.949548 2.617188 1.427631 17 C 4.364622 2.883326 4.364586 2.883349 2.314550 18 C 3.475702 2.762699 3.963663 3.362144 1.555414 19 H 3.956569 2.356061 3.956564 2.356076 2.935615 20 H 5.415466 3.846205 5.415426 3.846218 3.156635 21 O 3.949638 2.617184 4.576677 3.500915 2.366635 22 H 4.312593 3.744298 4.912487 4.429089 2.210384 23 H 4.912521 4.429037 4.312415 3.744271 1.094334 16 17 18 19 20 16 O 0.000000 17 C 1.412609 0.000000 18 C 2.366629 2.314551 0.000000 19 H 2.073416 1.102117 2.935629 0.000000 20 H 2.051884 1.096850 3.156634 1.794824 0.000000 21 O 2.290587 1.412608 1.427636 2.073425 2.051888 22 H 3.096384 3.095080 1.094337 3.880674 3.704841 23 H 2.038669 3.095091 2.210387 3.880666 3.704860 21 22 23 21 O 0.000000 22 H 2.038675 0.000000 23 H 3.096411 2.371224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016894 0.669763 -0.672522 2 6 0 -2.016792 -0.669925 -0.672496 3 6 0 -0.797738 -1.295628 -0.027971 4 6 0 -0.705098 -0.776909 1.434028 5 6 0 -0.705163 0.777042 1.433978 6 6 0 -0.797907 1.295644 -0.028054 7 1 0 -0.821954 -2.389236 -0.049621 8 1 0 -2.819526 -1.275652 -1.084891 9 1 0 -2.819697 1.275364 -1.084968 10 1 0 -0.822224 2.389250 -0.049789 11 1 0 -1.554904 1.167180 2.003158 12 1 0 0.199981 1.180284 1.899762 13 1 0 -1.554857 -1.167059 2.003173 14 1 0 0.200024 -1.180071 1.899928 15 6 0 0.429315 -0.777750 -0.823682 16 8 0 1.685849 -1.145278 -0.254320 17 6 0 2.293378 0.000060 0.306548 18 6 0 0.429300 0.777664 -0.823804 19 1 0 2.177616 0.000122 1.402568 20 1 0 3.360431 0.000054 0.052628 21 8 0 1.685819 1.145309 -0.254469 22 1 0 0.403678 1.185486 -1.838988 23 1 0 0.403676 -1.185738 -1.838796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106695 1.1802065 1.0815982 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 676.7442366356 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000012 -0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584873013 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 -0.000082473 -0.000205817 -0.000127589 2 6 -0.000093706 0.000204246 -0.000125696 3 6 0.000226097 -0.000068399 -0.000003188 4 6 -0.000217217 -0.000367369 0.000167335 5 6 -0.000207527 0.000365459 0.000160047 6 6 0.000274355 0.000043299 -0.000038808 7 1 -0.000003362 0.000020068 -0.000045483 8 1 -0.000019559 -0.000022944 0.000085044 9 1 -0.000020057 0.000021813 0.000086033 10 1 0.000003602 -0.000023651 -0.000050356 11 1 -0.000010368 -0.000028268 -0.000014746 12 1 0.000202319 -0.000295997 -0.000176239 13 1 -0.000010569 0.000027767 -0.000014881 14 1 0.000203680 0.000298321 -0.000179090 15 6 -0.000103614 0.000290415 0.000031890 16 8 0.000070315 -0.000044952 0.000037607 17 6 -0.000075365 -0.000002270 -0.000141635 18 6 -0.000143359 -0.000261661 0.000068392 19 1 -0.000079491 0.000001098 0.000238034 20 1 0.000029732 0.000000550 0.000028390 21 8 0.000062332 0.000043891 0.000035262 22 1 -0.000006554 0.000007274 -0.000006898 23 1 0.000000788 -0.000002875 -0.000013421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367369 RMS 0.000138363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187911 RMS 0.000043567 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.30D-05 DEPred=-6.15D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 2.4821D+00 2.9400D-01 Trust test= 2.12D+00 RLast= 9.80D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00986 0.01073 0.01782 0.02106 Eigenvalues --- 0.02203 0.02402 0.02650 0.02735 0.03153 Eigenvalues --- 0.03516 0.03713 0.04026 0.04417 0.04793 Eigenvalues --- 0.05031 0.05068 0.05299 0.05488 0.05580 Eigenvalues --- 0.05726 0.06113 0.06354 0.06669 0.06703 Eigenvalues --- 0.07075 0.07333 0.07570 0.07945 0.08699 Eigenvalues --- 0.08862 0.09329 0.10101 0.12554 0.13186 Eigenvalues --- 0.14882 0.15447 0.16001 0.18515 0.20925 Eigenvalues --- 0.22525 0.24973 0.25171 0.26917 0.30249 Eigenvalues --- 0.31239 0.31736 0.32587 0.32713 0.33172 Eigenvalues --- 0.33856 0.34871 0.34975 0.35356 0.35376 Eigenvalues --- 0.36589 0.36813 0.37055 0.38311 0.38783 Eigenvalues --- 0.40145 0.43334 0.48412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.04132581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99813 -2.11680 0.50834 0.94367 -0.33333 Iteration 1 RMS(Cart)= 0.00225016 RMS(Int)= 0.00003100 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00003043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53164 -0.00011 0.00022 -0.00054 -0.00034 2.53130 R2 2.86154 0.00013 0.00041 0.00000 0.00041 2.86195 R3 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05393 R4 2.86155 0.00013 0.00040 0.00000 0.00040 2.86195 R5 2.05395 -0.00001 0.00000 -0.00002 -0.00002 2.05393 R6 2.93674 0.00000 0.00050 -0.00014 0.00039 2.93713 R7 2.06753 -0.00002 -0.00006 0.00002 -0.00004 2.06749 R8 2.93183 -0.00004 -0.00014 0.00006 -0.00007 2.93175 R9 2.93654 0.00008 0.00074 -0.00006 0.00077 2.93732 R10 2.06857 -0.00001 -0.00016 0.00002 -0.00014 2.06842 R11 2.06910 -0.00002 -0.00024 0.00006 -0.00013 2.06897 R12 2.93674 0.00001 0.00050 -0.00013 0.00039 2.93713 R13 2.06857 -0.00001 -0.00016 0.00002 -0.00014 2.06842 R14 2.06909 -0.00002 -0.00024 0.00006 -0.00013 2.06896 R15 2.06754 -0.00002 -0.00006 0.00002 -0.00005 2.06749 R16 2.93216 -0.00009 -0.00039 -0.00004 -0.00042 2.93174 R17 4.45231 -0.00013 -0.01747 -0.00561 -0.02312 4.42919 R18 4.45234 -0.00013 -0.01736 -0.00559 -0.02300 4.42934 R19 2.69783 0.00010 0.00027 0.00014 0.00039 2.69822 R20 2.93931 -0.00019 -0.00101 0.00038 -0.00062 2.93869 R21 2.06799 0.00001 0.00015 -0.00004 0.00012 2.06811 R22 2.66944 0.00000 -0.00044 0.00010 -0.00035 2.66909 R23 2.08270 0.00011 0.00046 0.00000 0.00041 2.08311 R24 2.07275 0.00002 0.00014 -0.00011 0.00004 2.07278 R25 2.66944 0.00000 -0.00043 0.00009 -0.00035 2.66909 R26 2.69784 0.00010 0.00027 0.00014 0.00038 2.69822 R27 2.06800 0.00001 0.00015 -0.00004 0.00011 2.06811 A1 1.99682 0.00000 0.00006 0.00002 0.00009 1.99691 A2 2.16186 0.00003 0.00011 -0.00001 0.00010 2.16196 A3 2.12444 -0.00003 -0.00020 -0.00001 -0.00020 2.12424 A4 1.99684 -0.00001 0.00004 0.00002 0.00007 1.99691 A5 2.16185 0.00004 0.00012 -0.00001 0.00012 2.16196 A6 2.12443 -0.00003 -0.00019 -0.00001 -0.00019 2.12424 A7 1.88651 -0.00003 -0.00064 0.00021 -0.00042 1.88608 A8 1.96793 0.00000 -0.00014 -0.00003 -0.00017 1.96776 A9 1.85510 0.00002 0.00049 -0.00008 0.00039 1.85549 A10 1.93218 0.00001 0.00042 -0.00009 0.00032 1.93250 A11 1.90068 0.00000 -0.00027 0.00004 -0.00020 1.90048 A12 1.91879 0.00000 0.00012 -0.00006 0.00006 1.91885 A13 1.91108 -0.00002 -0.00005 -0.00006 -0.00012 1.91095 A14 1.90064 0.00002 0.00031 0.00049 0.00078 1.90143 A15 1.90359 0.00002 0.00046 -0.00066 -0.00020 1.90339 A16 1.93521 0.00003 0.00060 0.00012 0.00073 1.93594 A17 1.94793 -0.00008 -0.00237 -0.00008 -0.00241 1.94552 A18 1.86424 0.00005 0.00112 0.00019 0.00130 1.86554 A19 1.91107 -0.00002 -0.00004 -0.00005 -0.00011 1.91096 A20 1.93523 0.00002 0.00058 0.00012 0.00071 1.93595 A21 1.94791 -0.00008 -0.00235 -0.00008 -0.00240 1.94551 A22 1.90066 0.00002 0.00029 0.00049 0.00077 1.90144 A23 1.90355 0.00001 0.00048 -0.00066 -0.00018 1.90337 A24 1.86426 0.00005 0.00111 0.00019 0.00128 1.86554 A25 1.88652 -0.00003 -0.00064 0.00021 -0.00043 1.88609 A26 1.96795 0.00000 -0.00015 -0.00003 -0.00018 1.96776 A27 1.85505 0.00003 0.00052 -0.00006 0.00044 1.85549 A28 1.93219 0.00001 0.00042 -0.00009 0.00032 1.93250 A29 1.90062 0.00001 -0.00023 0.00006 -0.00015 1.90047 A30 1.91885 -0.00001 0.00007 -0.00008 0.00000 1.91885 A31 2.00386 0.00013 0.00159 0.00055 0.00214 2.00600 A32 2.00379 0.00013 0.00159 0.00055 0.00214 2.00593 A33 1.98847 -0.00003 0.00016 -0.00013 0.00001 1.98849 A34 1.91116 0.00003 0.00035 -0.00016 0.00019 1.91136 A35 1.91004 -0.00001 -0.00037 0.00050 0.00013 1.91017 A36 1.83121 0.00002 -0.00002 -0.00019 -0.00019 1.83102 A37 1.86982 0.00000 -0.00022 -0.00012 -0.00034 1.86948 A38 1.95276 -0.00002 0.00012 0.00007 0.00018 1.95294 A39 1.90514 0.00000 -0.00095 0.00018 -0.00073 1.90441 A40 1.92807 0.00002 0.00012 0.00006 0.00014 1.92821 A41 1.90337 0.00001 0.00041 -0.00022 0.00018 1.90354 A42 1.89092 -0.00003 -0.00019 -0.00042 -0.00054 1.89037 A43 1.90964 -0.00003 -0.00086 0.00077 -0.00006 1.90959 A44 1.92808 0.00001 0.00013 0.00003 0.00011 1.92820 A45 1.90337 0.00002 0.00041 -0.00023 0.00017 1.90354 A46 1.91112 0.00004 0.00038 -0.00014 0.00023 1.91136 A47 1.98846 -0.00002 0.00016 -0.00012 0.00002 1.98848 A48 1.91010 -0.00002 -0.00040 0.00048 0.00008 1.91018 A49 1.83121 0.00001 -0.00003 -0.00018 -0.00019 1.83102 A50 1.95276 -0.00002 0.00012 0.00007 0.00018 1.95294 A51 1.86982 0.00000 -0.00022 -0.00012 -0.00034 1.86948 A52 1.04930 -0.00003 0.00244 0.00137 0.00379 1.05309 A53 1.87345 -0.00006 0.00352 0.00061 0.00420 1.87765 A54 1.87346 -0.00005 0.00354 0.00060 0.00420 1.87766 A55 1.90514 0.00000 -0.00095 0.00018 -0.00072 1.90441 D1 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D2 3.12983 0.00000 -0.00012 -0.00067 -0.00078 3.12905 D3 -3.12984 0.00000 0.00014 0.00066 0.00079 -3.12905 D4 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D5 -1.00772 -0.00006 -0.00049 0.00011 -0.00039 -1.00811 D6 3.13379 -0.00004 -0.00046 0.00010 -0.00036 3.13343 D7 1.03029 -0.00005 -0.00080 0.00025 -0.00054 1.02974 D8 2.12243 -0.00006 -0.00062 -0.00055 -0.00118 2.12124 D9 -0.01924 -0.00004 -0.00060 -0.00056 -0.00116 -0.02041 D10 -2.12275 -0.00005 -0.00094 -0.00041 -0.00134 -2.12409 D11 1.00768 0.00006 0.00051 -0.00009 0.00044 1.00812 D12 -3.13386 0.00005 0.00050 -0.00007 0.00044 -3.13342 D13 -1.03041 0.00006 0.00088 -0.00020 0.00067 -1.02974 D14 -2.12240 0.00005 0.00061 0.00054 0.00117 -2.12123 D15 0.01924 0.00004 0.00060 0.00056 0.00116 0.02041 D16 2.12269 0.00006 0.00098 0.00043 0.00140 2.12409 D17 -0.95596 -0.00004 -0.00040 0.00014 -0.00026 -0.95622 D18 1.16267 -0.00002 0.00050 0.00056 0.00105 1.16372 D19 -3.09211 0.00006 0.00226 0.00069 0.00292 -3.08918 D20 -3.11927 -0.00003 -0.00007 0.00009 0.00003 -3.11924 D21 -1.00065 0.00000 0.00083 0.00050 0.00134 -0.99931 D22 1.02776 0.00008 0.00259 0.00064 0.00321 1.03098 D23 1.05239 -0.00003 -0.00030 0.00018 -0.00012 1.05227 D24 -3.11217 -0.00001 0.00060 0.00060 0.00119 -3.11098 D25 -1.08376 0.00007 0.00236 0.00074 0.00306 -1.08069 D26 3.02045 0.00000 -0.00029 -0.00031 -0.00058 3.01987 D27 0.97615 -0.00002 -0.00060 0.00012 -0.00048 0.97567 D28 -1.17021 -0.00002 -0.00073 -0.00019 -0.00091 -1.17112 D29 0.99186 0.00002 0.00033 -0.00054 -0.00020 0.99166 D30 -1.05244 0.00000 0.00003 -0.00011 -0.00010 -1.05253 D31 3.08439 0.00000 -0.00011 -0.00042 -0.00053 3.08386 D32 -1.12785 0.00001 -0.00010 -0.00042 -0.00051 -1.12835 D33 3.11104 -0.00001 -0.00040 0.00001 -0.00041 3.11063 D34 0.96468 -0.00001 -0.00053 -0.00030 -0.00084 0.96385 D35 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D36 2.09771 0.00002 0.00071 0.00063 0.00133 2.09903 D37 -2.10935 0.00005 0.00095 0.00090 0.00184 -2.10751 D38 -2.09759 -0.00002 -0.00073 -0.00066 -0.00138 -2.09897 D39 0.00008 0.00000 -0.00002 -0.00001 -0.00003 0.00004 D40 2.07620 0.00003 0.00023 0.00026 0.00048 2.07668 D41 2.10950 -0.00005 -0.00099 -0.00094 -0.00191 2.10759 D42 -2.07602 -0.00003 -0.00028 -0.00028 -0.00057 -2.07659 D43 0.00010 0.00000 -0.00004 -0.00002 -0.00006 0.00005 D44 1.43231 -0.00003 -0.00022 0.00112 0.00093 1.43324 D45 -0.68151 0.00004 0.00105 0.00168 0.00276 -0.67875 D46 -2.79933 0.00002 0.00099 0.00146 0.00246 -2.79687 D47 0.95592 0.00005 0.00038 -0.00012 0.00026 0.95618 D48 3.11926 0.00003 0.00003 -0.00007 -0.00005 3.11921 D49 -1.05236 0.00003 0.00023 -0.00019 0.00005 -1.05231 D50 -1.16274 0.00002 -0.00049 -0.00054 -0.00103 -1.16377 D51 1.00061 0.00000 -0.00084 -0.00050 -0.00135 0.99926 D52 3.11217 0.00000 -0.00064 -0.00061 -0.00125 3.11092 D53 3.09201 -0.00006 -0.00224 -0.00068 -0.00288 3.08913 D54 -1.02783 -0.00007 -0.00259 -0.00063 -0.00320 -1.03103 D55 1.08374 -0.00008 -0.00239 -0.00074 -0.00310 1.08063 D56 0.68138 -0.00003 -0.00097 -0.00166 -0.00266 0.67873 D57 -1.43239 0.00004 0.00026 -0.00109 -0.00086 -1.43325 D58 2.79923 -0.00002 -0.00093 -0.00143 -0.00238 2.79685 D59 -0.97615 0.00003 0.00059 -0.00011 0.00048 -0.97567 D60 -3.02042 0.00000 0.00027 0.00030 0.00055 -3.01986 D61 1.17021 0.00002 0.00073 0.00019 0.00091 1.17112 D62 1.05240 0.00001 0.00000 0.00013 0.00014 1.05254 D63 -0.99186 -0.00002 -0.00032 0.00054 0.00021 -0.99165 D64 -3.08442 0.00000 0.00014 0.00043 0.00057 -3.08385 D65 -3.11107 0.00002 0.00041 0.00001 0.00044 -3.11063 D66 1.12785 -0.00001 0.00009 0.00042 0.00051 1.12836 D67 -0.96471 0.00001 0.00055 0.00031 0.00087 -0.96384 D68 -0.74320 0.00002 -0.00039 0.00149 0.00118 -0.74202 D69 1.00932 -0.00002 0.00261 0.00217 0.00471 1.01403 D70 0.74324 -0.00002 0.00037 -0.00150 -0.00121 0.74203 D71 -1.00926 0.00003 -0.00261 -0.00220 -0.00474 -1.01400 D72 -1.89378 -0.00003 0.00247 0.00112 0.00358 -1.89020 D73 0.19627 0.00001 0.00297 0.00072 0.00370 0.19997 D74 2.27435 0.00000 0.00299 0.00065 0.00365 2.27799 D75 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D76 2.14086 0.00000 0.00038 -0.00035 0.00002 2.14089 D77 -2.12084 0.00000 0.00016 -0.00056 -0.00040 -2.12124 D78 -2.14087 0.00000 -0.00037 0.00034 -0.00003 -2.14090 D79 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 D80 2.02146 0.00001 -0.00020 -0.00021 -0.00041 2.02105 D81 2.12083 0.00000 -0.00015 0.00055 0.00040 2.12123 D82 -2.02150 0.00000 0.00023 0.00021 0.00044 -2.02106 D83 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 D84 1.78647 0.00000 -0.00496 -0.00136 -0.00636 1.78011 D85 -2.39734 -0.00001 -0.00569 -0.00051 -0.00623 -2.40357 D86 -0.32772 0.00000 -0.00508 -0.00116 -0.00624 -0.33395 D87 -1.59840 0.00003 -0.00208 -0.00060 -0.00259 -1.60099 D88 -0.49354 -0.00002 0.00212 0.00109 0.00309 -0.49045 D89 2.58917 0.00002 -0.00212 -0.00085 -0.00286 2.58632 D90 -2.58914 -0.00003 0.00209 0.00084 0.00282 -2.58633 D91 0.49355 0.00002 -0.00215 -0.00107 -0.00310 0.49045 D92 1.59842 -0.00004 0.00206 0.00062 0.00257 1.60099 D93 0.32770 0.00000 0.00509 0.00116 0.00625 0.33395 D94 -1.78648 -0.00001 0.00498 0.00134 0.00636 -1.78012 D95 2.39732 0.00001 0.00570 0.00052 0.00625 2.40357 D96 1.89376 0.00003 -0.00246 -0.00110 -0.00356 1.89021 D97 -0.19623 -0.00001 -0.00300 -0.00073 -0.00373 -0.19996 D98 -2.27430 0.00000 -0.00302 -0.00066 -0.00368 -2.27798 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017080 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-6.285995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987026 0.669968 -0.702750 2 6 0 -1.987103 -0.669539 -0.702961 3 6 0 -0.773383 -1.295698 -0.048394 4 6 0 -0.693659 -0.777375 1.414725 5 6 0 -0.693549 0.776987 1.414969 6 6 0 -0.773236 1.295782 -0.047986 7 1 0 -0.797580 -2.389266 -0.070948 8 1 0 -2.786715 -1.275187 -1.121468 9 1 0 -2.786569 1.275839 -1.121065 10 1 0 -0.797312 2.389360 -0.070192 11 1 0 -1.547231 1.167817 1.977593 12 1 0 0.209134 1.177572 1.887608 13 1 0 -1.547421 -1.168256 1.977192 14 1 0 0.208943 -1.178242 1.887283 15 6 0 0.460728 -0.777443 -0.832792 16 8 0 1.712295 -1.144977 -0.252085 17 6 0 2.311464 -0.000184 0.318338 18 6 0 0.460814 0.777645 -0.832542 19 1 0 2.179028 -0.000350 1.412689 20 1 0 3.382286 -0.000199 0.080726 21 8 0 1.712417 1.144858 -0.251708 22 1 0 0.444794 1.185919 -1.847805 23 1 0 0.444657 -1.185390 -1.848186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339507 0.000000 3 C 2.401031 1.514479 0.000000 4 C 2.872507 2.483791 1.554263 0.000000 5 C 2.483800 2.872515 2.538469 1.554361 0.000000 6 C 1.514478 2.401032 2.591480 2.538471 1.554263 7 H 3.342584 2.184460 1.094069 2.194589 3.499133 8 H 2.144401 1.086893 2.281537 3.325804 3.876373 9 H 1.086893 2.144401 3.437491 3.876363 3.325816 10 H 2.184458 3.342583 3.685200 3.499133 2.194588 11 H 2.761433 3.279442 3.282129 2.197539 1.094562 12 H 3.433763 3.866047 3.290973 2.204647 1.094848 13 H 3.279391 2.761387 2.172182 1.094562 2.197535 14 H 3.866061 3.433767 2.173846 1.094850 2.204652 15 C 2.846649 2.453645 1.551418 2.526647 2.966654 16 O 4.145130 3.756977 2.498560 2.949915 3.501585 17 C 4.468640 4.468642 3.365877 3.291938 3.291914 18 C 2.453642 2.846652 2.537101 2.966666 2.526630 19 H 4.720213 4.720215 3.539691 2.975920 2.975896 20 H 5.467401 5.467405 4.354833 4.358542 4.358516 21 O 3.756972 4.145131 3.489535 3.501597 2.949884 22 H 2.736988 3.266116 3.298523 3.974255 3.479762 23 H 3.266108 2.736987 2.176014 3.479774 3.974244 6 7 8 9 10 6 C 0.000000 7 H 3.685201 0.000000 8 H 3.437491 2.510263 0.000000 9 H 2.281536 4.300211 2.551026 0.000000 10 H 1.094068 4.778627 4.300211 2.510260 0.000000 11 H 2.172191 4.172690 4.136275 3.339058 2.499594 12 H 2.173833 4.191867 4.903639 4.246882 2.512837 13 H 3.282102 2.499601 3.339008 4.136216 4.172659 14 H 3.291009 2.512835 4.246875 4.903648 4.191902 15 C 2.537095 2.182137 3.298025 3.852792 3.491829 16 O 3.489531 2.807230 4.584089 5.182206 4.338520 17 C 3.365873 3.940231 5.448863 5.448859 3.940224 18 C 1.551411 3.491834 3.852796 3.298020 2.182129 19 H 3.539688 4.094911 5.718895 5.718891 4.094905 20 H 4.354825 4.816838 6.413068 6.413061 4.816826 21 O 2.498550 4.338525 5.182209 4.584083 2.807218 22 H 2.176009 4.181228 4.126410 3.313298 2.480122 23 H 3.298515 2.480130 3.313298 4.126400 4.181219 11 12 13 14 15 11 H 0.000000 12 H 1.758695 0.000000 13 H 2.336073 2.931965 0.000000 14 H 2.931944 2.355814 1.758692 0.000000 15 C 3.964114 3.359458 3.475832 2.760950 0.000000 16 O 4.576570 3.497429 3.949173 2.614970 1.427838 17 C 4.359688 2.875676 4.359723 2.875761 2.313970 18 C 3.475822 2.760888 3.964107 3.359521 1.555088 19 H 3.945723 2.343828 3.945769 2.343908 2.932339 20 H 5.409483 3.836778 5.409525 3.836866 3.158184 21 O 3.949129 2.614882 4.576575 3.497501 2.366353 22 H 4.313022 3.742849 4.913416 4.426710 2.210271 23 H 4.913429 4.426648 4.313024 3.742905 1.094396 16 17 18 19 20 16 O 0.000000 17 C 1.412422 0.000000 18 C 2.366350 2.313969 0.000000 19 H 2.073518 1.102335 2.932336 0.000000 20 H 2.051865 1.096868 3.158180 1.794981 0.000000 21 O 2.289835 1.412421 1.427839 2.073510 2.051861 22 H 3.096120 3.095718 1.094396 3.878868 3.708769 23 H 2.038646 3.095724 2.210271 3.878874 3.708779 21 22 23 21 O 0.000000 22 H 2.038646 0.000000 23 H 3.096129 2.371309 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017485 0.669760 -0.671111 2 6 0 -2.017493 -0.669748 -0.671108 3 6 0 -0.797456 -1.295739 -0.028229 4 6 0 -0.703591 -0.777178 1.433967 5 6 0 -0.703562 0.777183 1.433962 6 6 0 -0.797444 1.295741 -0.028235 7 1 0 -0.821813 -2.389312 -0.050373 8 1 0 -2.821089 -1.275504 -1.081753 9 1 0 -2.821075 1.275523 -1.081757 10 1 0 -0.821791 2.389314 -0.050381 11 1 0 -1.551774 1.168059 2.004767 12 1 0 0.203636 1.177890 1.897772 13 1 0 -1.551844 -1.168014 2.004739 14 1 0 0.203567 -1.177923 1.897823 15 6 0 0.428971 -0.777546 -0.824627 16 8 0 1.686124 -1.144922 -0.256011 17 6 0 2.290730 -0.000007 0.308399 18 6 0 0.428977 0.777542 -0.824626 19 1 0 2.168900 -0.000006 1.403980 20 1 0 3.359200 -0.000005 0.060424 21 8 0 1.686128 1.144913 -0.256001 22 1 0 0.403102 1.185653 -1.839750 23 1 0 0.403087 -1.185656 -1.839752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107248 1.1806248 1.0820630 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 676.8055389246 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000195 0.000015 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584878903 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000007597 0.000034884 -0.000087667 2 6 0.000008358 -0.000035067 -0.000088185 3 6 0.000069865 0.000030320 0.000060952 4 6 -0.000083547 -0.000098741 -0.000003457 5 6 -0.000082962 0.000098563 -0.000003703 6 6 0.000068259 -0.000029575 0.000062702 7 1 0.000011334 0.000011852 -0.000021793 8 1 -0.000020378 -0.000020774 0.000065188 9 1 -0.000020517 0.000020828 0.000065126 10 1 0.000011157 -0.000011555 -0.000021577 11 1 -0.000016533 -0.000014057 -0.000005039 12 1 0.000088854 -0.000078371 -0.000100400 13 1 -0.000016518 0.000013944 -0.000004769 14 1 0.000089321 0.000079200 -0.000101648 15 6 -0.000060787 0.000090149 0.000003575 16 8 0.000013312 -0.000137747 -0.000024702 17 6 0.000019808 0.000000028 0.000012375 18 6 -0.000059295 -0.000090554 0.000001643 19 1 -0.000007700 -0.000000880 0.000124114 20 1 -0.000032184 -0.000000475 0.000004220 21 8 0.000012335 0.000138052 -0.000026310 22 1 0.000000120 -0.000014096 0.000044434 23 1 0.000000099 0.000014073 0.000044921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138052 RMS 0.000056000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076210 RMS 0.000022522 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -5.89D-06 DEPred=-6.29D-07 R= 9.37D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.4821D+00 1.2299D-01 Trust test= 9.37D+00 RLast= 4.10D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.01019 0.01074 0.01571 0.01784 Eigenvalues --- 0.02106 0.02394 0.02564 0.02650 0.03077 Eigenvalues --- 0.03515 0.03551 0.04022 0.04415 0.04708 Eigenvalues --- 0.05024 0.05069 0.05103 0.05456 0.05513 Eigenvalues --- 0.05579 0.05731 0.06351 0.06442 0.06694 Eigenvalues --- 0.07078 0.07228 0.07513 0.07942 0.08565 Eigenvalues --- 0.08650 0.09004 0.10109 0.12573 0.13298 Eigenvalues --- 0.14912 0.15424 0.16001 0.18514 0.20543 Eigenvalues --- 0.22447 0.24202 0.25126 0.26917 0.30150 Eigenvalues --- 0.31424 0.32300 0.32587 0.32710 0.33212 Eigenvalues --- 0.34005 0.34871 0.34971 0.35356 0.35381 Eigenvalues --- 0.36611 0.36812 0.37836 0.38512 0.38790 Eigenvalues --- 0.40145 0.43141 0.47544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.39168457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68750 -0.84381 0.06388 0.21775 -0.12532 Iteration 1 RMS(Cart)= 0.00115308 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53130 0.00004 -0.00030 0.00048 0.00017 2.53148 R2 2.86195 0.00001 0.00029 -0.00013 0.00016 2.86211 R3 2.05393 0.00000 -0.00001 0.00002 0.00001 2.05394 R4 2.86195 0.00001 0.00030 -0.00015 0.00015 2.86210 R5 2.05393 0.00000 -0.00001 0.00002 0.00001 2.05394 R6 2.93713 -0.00007 0.00009 -0.00031 -0.00021 2.93692 R7 2.06749 -0.00001 -0.00004 0.00001 -0.00003 2.06746 R8 2.93175 -0.00004 -0.00035 0.00018 -0.00016 2.93159 R9 2.93732 0.00001 0.00044 -0.00016 0.00028 2.93760 R10 2.06842 0.00001 -0.00006 -0.00001 -0.00007 2.06835 R11 2.06897 0.00001 -0.00003 -0.00005 -0.00007 2.06890 R12 2.93713 -0.00007 0.00009 -0.00030 -0.00021 2.93692 R13 2.06842 0.00001 -0.00006 -0.00001 -0.00007 2.06835 R14 2.06896 0.00001 -0.00003 -0.00004 -0.00006 2.06890 R15 2.06749 -0.00001 -0.00003 0.00000 -0.00003 2.06746 R16 2.93174 -0.00004 -0.00013 -0.00028 -0.00041 2.93133 R17 4.42919 -0.00005 -0.00801 -0.00281 -0.01082 4.41837 R18 4.42934 -0.00005 -0.00809 -0.00267 -0.01076 4.41858 R19 2.69822 0.00005 0.00024 0.00003 0.00027 2.69849 R20 2.93869 -0.00003 -0.00043 0.00004 -0.00039 2.93830 R21 2.06811 -0.00005 0.00001 -0.00015 -0.00013 2.06798 R22 2.66909 0.00007 -0.00006 0.00023 0.00017 2.66927 R23 2.08311 0.00003 0.00024 0.00002 0.00026 2.08337 R24 2.07278 -0.00003 0.00000 -0.00014 -0.00014 2.07264 R25 2.66909 0.00008 -0.00006 0.00025 0.00018 2.66927 R26 2.69822 0.00005 0.00024 0.00002 0.00026 2.69848 R27 2.06811 -0.00005 0.00002 -0.00015 -0.00014 2.06797 A1 1.99691 -0.00001 -0.00001 -0.00006 -0.00006 1.99685 A2 2.16196 0.00003 0.00018 0.00009 0.00026 2.16223 A3 2.12424 -0.00002 -0.00019 -0.00003 -0.00023 2.12402 A4 1.99691 -0.00001 0.00001 -0.00009 -0.00008 1.99683 A5 2.16196 0.00003 0.00017 0.00011 0.00028 2.16224 A6 2.12424 -0.00002 -0.00020 -0.00002 -0.00022 2.12402 A7 1.88608 -0.00001 -0.00024 0.00016 -0.00007 1.88601 A8 1.96776 -0.00001 -0.00014 0.00006 -0.00008 1.96768 A9 1.85549 0.00002 0.00034 0.00009 0.00042 1.85591 A10 1.93250 0.00001 0.00021 -0.00001 0.00020 1.93270 A11 1.90048 0.00000 -0.00008 -0.00031 -0.00038 1.90010 A12 1.91885 -0.00001 -0.00010 0.00001 -0.00009 1.91876 A13 1.91095 0.00000 -0.00009 0.00005 -0.00004 1.91091 A14 1.90143 0.00000 0.00055 -0.00006 0.00049 1.90192 A15 1.90339 0.00000 -0.00036 -0.00022 -0.00058 1.90281 A16 1.93594 0.00001 0.00038 0.00002 0.00041 1.93635 A17 1.94552 -0.00003 -0.00127 0.00011 -0.00116 1.94436 A18 1.86554 0.00002 0.00082 0.00008 0.00091 1.86644 A19 1.91096 0.00000 -0.00010 0.00007 -0.00003 1.91092 A20 1.93595 0.00001 0.00040 -0.00001 0.00039 1.93634 A21 1.94551 -0.00003 -0.00128 0.00014 -0.00114 1.94437 A22 1.90144 0.00000 0.00056 -0.00008 0.00048 1.90192 A23 1.90337 0.00000 -0.00036 -0.00019 -0.00055 1.90282 A24 1.86554 0.00002 0.00083 0.00006 0.00089 1.86643 A25 1.88609 -0.00001 -0.00023 0.00015 -0.00008 1.88601 A26 1.96776 -0.00001 -0.00013 0.00004 -0.00009 1.96768 A27 1.85549 0.00002 0.00030 0.00016 0.00046 1.85595 A28 1.93250 0.00001 0.00021 -0.00002 0.00019 1.93270 A29 1.90047 0.00000 -0.00010 -0.00025 -0.00034 1.90013 A30 1.91885 -0.00001 -0.00006 -0.00008 -0.00014 1.91871 A31 2.00600 0.00006 0.00183 -0.00002 0.00182 2.00781 A32 2.00593 0.00006 0.00184 -0.00001 0.00183 2.00776 A33 1.98849 -0.00001 -0.00018 0.00011 -0.00008 1.98841 A34 1.91136 0.00001 0.00011 -0.00003 0.00008 1.91144 A35 1.91017 0.00000 0.00009 -0.00009 0.00000 1.91017 A36 1.83102 0.00003 -0.00001 0.00010 0.00009 1.83111 A37 1.86948 -0.00001 -0.00009 -0.00008 -0.00017 1.86932 A38 1.95294 0.00000 0.00008 0.00000 0.00008 1.95302 A39 1.90441 -0.00003 -0.00017 -0.00032 -0.00049 1.90392 A40 1.92821 0.00000 0.00004 0.00004 0.00008 1.92828 A41 1.90354 0.00000 0.00004 -0.00010 -0.00006 1.90349 A42 1.89037 0.00000 -0.00016 0.00010 -0.00005 1.89032 A43 1.90959 0.00000 0.00000 -0.00001 -0.00001 1.90958 A44 1.92820 0.00000 0.00004 0.00005 0.00009 1.92828 A45 1.90354 0.00000 0.00004 -0.00009 -0.00005 1.90349 A46 1.91136 0.00000 0.00009 0.00002 0.00011 1.91147 A47 1.98848 -0.00001 -0.00018 0.00011 -0.00007 1.98841 A48 1.91018 0.00000 0.00011 -0.00014 -0.00004 1.91014 A49 1.83102 0.00003 -0.00001 0.00009 0.00008 1.83110 A50 1.95294 0.00000 0.00008 0.00001 0.00008 1.95302 A51 1.86948 -0.00001 -0.00009 -0.00008 -0.00017 1.86932 A52 1.05309 -0.00001 0.00096 0.00079 0.00174 1.05483 A53 1.87765 -0.00004 0.00066 0.00024 0.00091 1.87856 A54 1.87766 -0.00004 0.00063 0.00028 0.00092 1.87858 A55 1.90441 -0.00003 -0.00018 -0.00031 -0.00049 1.90392 D1 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D2 3.12905 -0.00002 -0.00149 -0.00038 -0.00187 3.12718 D3 -3.12905 0.00002 0.00148 0.00041 0.00189 -3.12716 D4 0.00000 0.00000 -0.00002 0.00005 0.00003 0.00003 D5 -1.00811 -0.00002 -0.00031 0.00017 -0.00014 -1.00825 D6 3.13343 -0.00001 -0.00033 0.00007 -0.00026 3.13316 D7 1.02974 -0.00001 -0.00039 0.00004 -0.00034 1.02940 D8 2.12124 -0.00004 -0.00174 -0.00025 -0.00199 2.11925 D9 -0.02041 -0.00003 -0.00176 -0.00035 -0.00211 -0.02252 D10 -2.12409 -0.00003 -0.00182 -0.00038 -0.00219 -2.12628 D11 1.00812 0.00002 0.00028 -0.00012 0.00016 1.00828 D12 -3.13342 0.00001 0.00029 0.00002 0.00031 -3.13312 D13 -1.02974 0.00001 0.00032 0.00011 0.00043 -1.02931 D14 -2.12123 0.00004 0.00175 0.00023 0.00197 -2.11926 D15 0.02041 0.00003 0.00176 0.00036 0.00212 0.02253 D16 2.12409 0.00003 0.00178 0.00046 0.00224 2.12633 D17 -0.95622 -0.00003 -0.00020 0.00004 -0.00016 -0.95638 D18 1.16372 -0.00002 0.00055 0.00007 0.00062 1.16434 D19 -3.08918 0.00001 0.00164 0.00002 0.00166 -3.08752 D20 -3.11924 -0.00001 -0.00001 -0.00013 -0.00014 -3.11938 D21 -0.99931 0.00000 0.00075 -0.00010 0.00064 -0.99866 D22 1.03098 0.00002 0.00184 -0.00016 0.00168 1.03266 D23 1.05227 -0.00001 0.00003 0.00007 0.00009 1.05236 D24 -3.11098 0.00000 0.00078 0.00010 0.00088 -3.11010 D25 -1.08069 0.00003 0.00188 0.00004 0.00191 -1.07878 D26 3.01987 0.00003 -0.00032 0.00019 -0.00013 3.01974 D27 0.97567 0.00000 -0.00027 0.00002 -0.00025 0.97542 D28 -1.17112 0.00000 -0.00050 0.00010 -0.00040 -1.17152 D29 0.99166 0.00003 -0.00018 0.00011 -0.00007 0.99159 D30 -1.05253 0.00000 -0.00013 -0.00006 -0.00020 -1.05273 D31 3.08386 0.00001 -0.00036 0.00002 -0.00034 3.08352 D32 -1.12835 0.00003 -0.00033 0.00031 -0.00002 -1.12837 D33 3.11063 0.00000 -0.00028 0.00014 -0.00014 3.11049 D34 0.96385 0.00000 -0.00051 0.00022 -0.00029 0.96356 D35 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 D36 2.09903 0.00000 0.00088 -0.00006 0.00081 2.09985 D37 -2.10751 0.00002 0.00135 0.00010 0.00144 -2.10607 D38 -2.09897 0.00000 -0.00087 0.00002 -0.00085 -2.09982 D39 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D40 2.07668 0.00001 0.00048 0.00012 0.00060 2.07728 D41 2.10759 -0.00002 -0.00133 -0.00017 -0.00150 2.10608 D42 -2.07659 -0.00001 -0.00045 -0.00023 -0.00068 -2.07727 D43 0.00005 0.00000 0.00002 -0.00007 -0.00005 0.00000 D44 1.43324 0.00001 0.00024 0.00084 0.00108 1.43431 D45 -0.67875 0.00003 0.00140 0.00085 0.00225 -0.67650 D46 -2.79687 0.00002 0.00115 0.00070 0.00186 -2.79501 D47 0.95618 0.00003 0.00023 -0.00007 0.00016 0.95634 D48 3.11921 0.00001 0.00005 0.00007 0.00012 3.11933 D49 -1.05231 0.00001 0.00005 -0.00020 -0.00015 -1.05246 D50 -1.16377 0.00002 -0.00055 -0.00005 -0.00060 -1.16437 D51 0.99926 0.00000 -0.00073 0.00009 -0.00064 0.99862 D52 3.11092 0.00000 -0.00073 -0.00018 -0.00091 3.11001 D53 3.08913 -0.00001 -0.00165 0.00003 -0.00162 3.08751 D54 -1.03103 -0.00002 -0.00183 0.00017 -0.00166 -1.03269 D55 1.08063 -0.00003 -0.00183 -0.00011 -0.00193 1.07870 D56 0.67873 -0.00003 -0.00145 -0.00071 -0.00216 0.67656 D57 -1.43325 -0.00001 -0.00026 -0.00076 -0.00103 -1.43427 D58 2.79685 -0.00002 -0.00119 -0.00060 -0.00179 2.79506 D59 -0.97567 0.00000 0.00026 -0.00001 0.00024 -0.97542 D60 -3.01986 -0.00003 0.00032 -0.00021 0.00011 -3.01975 D61 1.17112 0.00000 0.00048 -0.00008 0.00040 1.17152 D62 1.05254 0.00000 0.00009 0.00012 0.00022 1.05276 D63 -0.99165 -0.00003 0.00016 -0.00007 0.00008 -0.99157 D64 -3.08385 -0.00001 0.00032 0.00005 0.00037 -3.08348 D65 -3.11063 0.00000 0.00026 -0.00011 0.00015 -3.11048 D66 1.12836 -0.00002 0.00032 -0.00031 0.00001 1.12837 D67 -0.96384 0.00000 0.00048 -0.00018 0.00030 -0.96354 D68 -0.74202 0.00002 0.00091 0.00070 0.00162 -0.74040 D69 1.01403 -0.00001 0.00153 0.00108 0.00260 1.01663 D70 0.74203 -0.00002 -0.00090 -0.00074 -0.00165 0.74038 D71 -1.01400 0.00001 -0.00157 -0.00105 -0.00261 -1.01662 D72 -1.89020 -0.00002 0.00076 0.00042 0.00118 -1.88902 D73 0.19997 0.00000 0.00078 0.00052 0.00130 0.20126 D74 2.27799 0.00001 0.00083 0.00052 0.00135 2.27935 D75 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 D76 2.14089 0.00000 -0.00016 0.00018 0.00002 2.14091 D77 -2.12124 0.00000 -0.00023 0.00014 -0.00009 -2.12133 D78 -2.14090 0.00000 0.00018 -0.00019 -0.00001 -2.14091 D79 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 D80 2.02105 0.00000 -0.00007 -0.00003 -0.00009 2.02095 D81 2.12123 0.00000 0.00025 -0.00015 0.00010 2.12133 D82 -2.02106 0.00000 0.00008 0.00004 0.00012 -2.02094 D83 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 D84 1.78011 0.00001 -0.00134 -0.00075 -0.00209 1.77802 D85 -2.40357 0.00000 -0.00129 -0.00080 -0.00209 -2.40566 D86 -0.33395 0.00000 -0.00131 -0.00090 -0.00221 -0.33617 D87 -1.60099 0.00001 -0.00055 -0.00061 -0.00114 -1.60213 D88 -0.49045 -0.00002 0.00075 0.00034 0.00108 -0.48937 D89 2.58632 0.00001 -0.00063 -0.00050 -0.00112 2.58520 D90 -2.58633 -0.00001 0.00067 0.00045 0.00110 -2.58522 D91 0.49045 0.00002 -0.00070 -0.00042 -0.00111 0.48934 D92 1.60099 -0.00001 0.00060 0.00053 0.00112 1.60211 D93 0.33395 0.00000 0.00132 0.00091 0.00222 0.33617 D94 -1.78012 -0.00001 0.00134 0.00076 0.00211 -1.77801 D95 2.40357 0.00000 0.00130 0.00079 0.00209 2.40566 D96 1.89021 0.00001 -0.00079 -0.00038 -0.00117 1.88904 D97 -0.19996 0.00000 -0.00079 -0.00052 -0.00132 -0.20127 D98 -2.27798 -0.00001 -0.00083 -0.00054 -0.00138 -2.27936 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007001 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-1.044976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987299 0.670002 -0.702864 2 6 0 -1.987419 -0.669597 -0.703051 3 6 0 -0.773310 -1.295708 -0.048974 4 6 0 -0.693169 -0.777462 1.414030 5 6 0 -0.693026 0.777049 1.414251 6 6 0 -0.773096 1.295741 -0.048602 7 1 0 -0.797406 -2.389258 -0.071771 8 1 0 -2.787874 -1.275478 -1.119615 9 1 0 -2.787664 1.276131 -1.119239 10 1 0 -0.797045 2.389299 -0.071067 11 1 0 -1.545926 1.168288 1.977700 12 1 0 0.210855 1.176448 1.885524 13 1 0 -1.546143 -1.168720 1.977357 14 1 0 0.210645 -1.177149 1.885188 15 6 0 0.460787 -0.777328 -0.833139 16 8 0 1.712381 -1.145014 -0.252242 17 6 0 2.310257 -0.000166 0.319655 18 6 0 0.460844 0.777553 -0.832864 19 1 0 2.175386 -0.000349 1.413845 20 1 0 3.381531 -0.000169 0.084431 21 8 0 1.712469 1.144931 -0.251844 22 1 0 0.445040 1.185903 -1.848022 23 1 0 0.444959 -1.185310 -1.848447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339600 0.000000 3 C 2.401116 1.514559 0.000000 4 C 2.872484 2.483697 1.554150 0.000000 5 C 2.483702 2.872491 2.538463 1.554512 0.000000 6 C 1.514562 2.401133 2.591449 2.538474 1.554152 7 H 3.342633 2.184462 1.094053 2.194619 3.499237 8 H 2.144644 1.086897 2.281479 3.324931 3.875788 9 H 1.086897 2.144636 3.437651 3.875772 3.324931 10 H 2.184457 3.342640 3.685150 3.499240 2.194616 11 H 2.761978 3.280117 3.282624 2.197923 1.094524 12 H 3.433383 3.865360 3.289744 2.203935 1.094814 13 H 3.280107 2.761962 2.172421 1.094524 2.197934 14 H 3.865351 3.433376 2.173294 1.094815 2.203927 15 C 2.846904 2.454025 1.551331 2.526140 2.966165 16 O 4.145477 3.757362 2.498537 2.949276 3.501073 17 C 4.468070 4.468118 3.364922 3.289743 3.289667 18 C 2.453950 2.846944 2.536933 2.966201 2.526053 19 H 4.717815 4.717848 3.537316 2.971955 2.971891 20 H 5.467477 5.467530 4.354185 4.356054 4.355974 21 O 3.757294 4.145512 3.489552 3.501118 2.949172 22 H 2.737483 3.266603 3.298385 3.973827 3.479192 23 H 3.266561 2.737582 2.175884 3.479286 3.973797 6 7 8 9 10 6 C 0.000000 7 H 3.685152 0.000000 8 H 3.437669 2.510069 0.000000 9 H 2.281476 4.300394 2.551609 0.000000 10 H 1.094051 4.778557 4.300400 2.510054 0.000000 11 H 2.172420 4.173338 4.136156 3.338350 2.499827 12 H 2.173300 4.190686 4.902568 4.246134 2.512990 13 H 3.282632 2.499848 3.338342 4.136131 4.173330 14 H 3.289753 2.512978 4.246130 4.902553 4.190695 15 C 2.536845 2.181983 3.299094 3.853697 3.491479 16 O 3.489463 2.807089 4.584938 5.183053 4.338365 17 C 3.364825 3.939358 5.448748 5.448683 3.939230 18 C 1.551191 3.491582 3.853743 3.299000 2.181822 19 H 3.537251 4.092852 5.716496 5.716449 4.092766 20 H 4.354080 4.816187 6.413868 6.413793 4.816040 21 O 2.498416 4.338478 5.183097 4.584843 2.806919 22 H 2.175737 4.180970 4.128039 3.315063 2.479619 23 H 3.298290 2.479826 3.315198 4.127989 4.180848 11 12 13 14 15 11 H 0.000000 12 H 1.759217 0.000000 13 H 2.337008 2.931771 0.000000 14 H 2.931754 2.353597 1.759224 0.000000 15 C 3.963980 3.357207 3.475606 2.758936 0.000000 16 O 4.576088 3.494826 3.948373 2.612441 1.427979 17 C 4.357126 2.871211 4.357213 2.871333 2.313753 18 C 3.475496 2.758848 3.964002 3.357270 1.554881 19 H 3.941042 2.338101 3.941118 2.338211 2.931295 20 H 5.406441 3.831652 5.406538 3.831779 3.158585 21 O 3.948234 2.612313 4.576119 3.494916 2.366367 22 H 4.312819 3.740895 4.913510 4.424456 2.210093 23 H 4.913497 4.424392 4.312949 3.740989 1.094326 16 17 18 19 20 16 O 0.000000 17 C 1.412515 0.000000 18 C 2.366374 2.313757 0.000000 19 H 2.073759 1.102471 2.931294 0.000000 20 H 2.051848 1.096795 3.158590 1.795029 0.000000 21 O 2.289945 1.412518 1.427976 2.073760 2.051854 22 H 3.096101 3.095903 1.094324 3.878282 3.710003 23 H 2.038591 3.095896 2.210089 3.878281 3.709991 21 22 23 21 O 0.000000 22 H 2.038588 0.000000 23 H 3.096086 2.371213 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018002 0.669871 -0.670202 2 6 0 -2.018084 -0.669729 -0.670230 3 6 0 -0.797413 -1.295728 -0.028377 4 6 0 -0.702514 -0.777309 1.433682 5 6 0 -0.702414 0.777203 1.433720 6 6 0 -0.797271 1.295721 -0.028310 7 1 0 -0.821706 -2.389281 -0.050801 8 1 0 -2.822689 -1.275681 -1.078617 9 1 0 -2.822550 1.275928 -1.078543 10 1 0 -0.821478 2.389275 -0.050660 11 1 0 -1.549591 1.168484 2.005709 12 1 0 0.206169 1.176682 1.895792 13 1 0 -1.549742 -1.168524 2.005642 14 1 0 0.206025 -1.176915 1.895734 15 6 0 0.428686 -0.777406 -0.825028 16 8 0 1.686094 -1.144988 -0.256759 17 6 0 2.289682 -0.000056 0.308936 18 6 0 0.428700 0.777475 -0.824935 19 1 0 2.165871 -0.000114 1.404433 20 1 0 3.358526 -0.000057 0.062903 21 8 0 1.686119 1.144957 -0.256630 22 1 0 0.402631 1.185706 -1.839930 23 1 0 0.402615 -1.185508 -1.840076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110037 1.1809076 1.0822135 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 676.8453694838 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000176 0.000010 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880238 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000023162 -0.000041331 -0.000018718 2 6 0.000032283 0.000042666 -0.000019664 3 6 0.000000091 0.000044755 0.000010926 4 6 -0.000008465 0.000027047 -0.000021156 5 6 -0.000015996 -0.000026459 -0.000016185 6 6 -0.000037771 -0.000024896 0.000039982 7 1 0.000009826 0.000000934 -0.000008623 8 1 -0.000006945 0.000002983 0.000020325 9 1 -0.000006459 -0.000002121 0.000019538 10 1 0.000004418 0.000001884 -0.000004991 11 1 -0.000007687 -0.000004052 0.000012957 12 1 0.000011329 0.000022168 -0.000018710 13 1 -0.000007224 0.000004729 0.000013020 14 1 0.000011268 -0.000022825 -0.000017731 15 6 -0.000031156 -0.000014976 -0.000008614 16 8 -0.000010742 -0.000018877 -0.000014968 17 6 0.000023724 0.000001546 0.000043459 18 6 0.000001662 -0.000008753 -0.000036237 19 1 0.000011340 -0.000000221 0.000035377 20 1 -0.000010349 0.000000352 -0.000006781 21 8 -0.000002248 0.000018859 -0.000012502 22 1 0.000010558 -0.000008764 0.000002223 23 1 0.000005379 0.000005351 0.000007072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044755 RMS 0.000019329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052730 RMS 0.000008548 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.33D-06 DEPred=-1.04D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 2.4821D+00 5.9885D-02 Trust test= 1.28D+00 RLast= 2.00D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00998 0.01074 0.01224 0.01786 Eigenvalues --- 0.02106 0.02397 0.02648 0.02785 0.02998 Eigenvalues --- 0.03517 0.03620 0.04022 0.04414 0.04723 Eigenvalues --- 0.05024 0.05070 0.05077 0.05436 0.05574 Eigenvalues --- 0.05592 0.05737 0.06350 0.06486 0.06698 Eigenvalues --- 0.07078 0.07269 0.07527 0.07943 0.08573 Eigenvalues --- 0.08696 0.09090 0.10136 0.12628 0.13305 Eigenvalues --- 0.14960 0.15459 0.16000 0.18513 0.19828 Eigenvalues --- 0.22389 0.24322 0.25107 0.26917 0.30120 Eigenvalues --- 0.31397 0.32088 0.32587 0.32713 0.33177 Eigenvalues --- 0.33914 0.34872 0.34987 0.35356 0.35382 Eigenvalues --- 0.36641 0.36811 0.37141 0.38129 0.38773 Eigenvalues --- 0.40145 0.43420 0.47634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.38407699D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06247 -0.02096 -0.09308 0.02066 0.03091 Iteration 1 RMS(Cart)= 0.00021123 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 -0.00005 -0.00003 -0.00012 -0.00015 2.53133 R2 2.86211 -0.00002 0.00005 -0.00006 -0.00002 2.86209 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.86210 -0.00002 0.00005 -0.00006 -0.00001 2.86209 R5 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R6 2.93692 -0.00001 -0.00004 -0.00001 -0.00005 2.93686 R7 2.06746 0.00000 -0.00001 0.00001 0.00000 2.06746 R8 2.93159 -0.00002 -0.00007 -0.00014 -0.00020 2.93139 R9 2.93760 -0.00003 0.00005 -0.00009 -0.00003 2.93757 R10 2.06835 0.00001 0.00000 0.00002 0.00002 2.06837 R11 2.06890 0.00001 0.00000 0.00001 0.00002 2.06892 R12 2.93692 -0.00002 -0.00004 -0.00002 -0.00006 2.93686 R13 2.06835 0.00001 0.00000 0.00002 0.00002 2.06837 R14 2.06890 0.00002 0.00000 0.00001 0.00002 2.06892 R15 2.06746 0.00000 -0.00001 0.00001 0.00000 2.06746 R16 2.93133 0.00002 -0.00007 0.00026 0.00019 2.93152 R17 4.41837 0.00001 0.00155 -0.00109 0.00045 4.41882 R18 4.41858 0.00000 0.00153 -0.00121 0.00032 4.41890 R19 2.69849 0.00001 0.00003 0.00001 0.00003 2.69852 R20 2.93830 -0.00001 -0.00011 0.00006 -0.00005 2.93825 R21 2.06798 -0.00001 -0.00001 0.00000 -0.00001 2.06796 R22 2.66927 0.00003 0.00005 0.00004 0.00008 2.66935 R23 2.08337 0.00001 0.00004 0.00003 0.00007 2.08343 R24 2.07264 -0.00001 0.00001 -0.00002 -0.00001 2.07263 R25 2.66927 0.00002 0.00005 0.00003 0.00007 2.66934 R26 2.69848 0.00001 0.00003 0.00002 0.00004 2.69853 R27 2.06797 -0.00001 -0.00001 0.00001 -0.00001 2.06796 A1 1.99685 0.00000 -0.00002 -0.00001 -0.00003 1.99682 A2 2.16223 0.00000 0.00006 -0.00002 0.00004 2.16227 A3 2.12402 0.00000 -0.00005 0.00003 -0.00002 2.12399 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16224 0.00000 0.00006 -0.00004 0.00002 2.16226 A6 2.12402 0.00000 -0.00005 0.00002 -0.00003 2.12399 A7 1.88601 -0.00001 -0.00002 0.00005 0.00003 1.88604 A8 1.96768 0.00000 -0.00002 0.00000 -0.00003 1.96766 A9 1.85591 0.00000 0.00009 0.00007 0.00015 1.85606 A10 1.93270 0.00000 0.00004 -0.00001 0.00003 1.93273 A11 1.90010 0.00001 -0.00005 -0.00001 -0.00006 1.90004 A12 1.91876 -0.00001 -0.00004 -0.00009 -0.00013 1.91864 A13 1.91091 0.00000 -0.00002 0.00000 -0.00002 1.91089 A14 1.90192 0.00001 0.00010 0.00007 0.00017 1.90209 A15 1.90281 0.00000 -0.00013 -0.00008 -0.00021 1.90260 A16 1.93635 -0.00001 0.00005 -0.00008 -0.00003 1.93632 A17 1.94436 0.00001 -0.00014 0.00017 0.00003 1.94439 A18 1.86644 0.00000 0.00015 -0.00007 0.00007 1.86651 A19 1.91092 0.00000 -0.00002 -0.00002 -0.00004 1.91089 A20 1.93634 0.00000 0.00005 -0.00005 0.00000 1.93633 A21 1.94437 0.00000 -0.00014 0.00014 0.00001 1.94438 A22 1.90192 0.00000 0.00010 0.00008 0.00018 1.90210 A23 1.90282 0.00000 -0.00013 -0.00010 -0.00023 1.90259 A24 1.86643 0.00000 0.00015 -0.00006 0.00009 1.86652 A25 1.88601 0.00000 -0.00002 0.00006 0.00004 1.88605 A26 1.96768 0.00000 -0.00002 0.00001 -0.00001 1.96766 A27 1.85595 0.00000 0.00009 0.00001 0.00009 1.85604 A28 1.93270 0.00000 0.00004 0.00000 0.00004 1.93273 A29 1.90013 0.00000 -0.00005 -0.00006 -0.00011 1.90002 A30 1.91871 0.00000 -0.00004 -0.00002 -0.00005 1.91866 A31 2.00781 0.00000 0.00056 -0.00013 0.00043 2.00825 A32 2.00776 0.00000 0.00057 -0.00013 0.00044 2.00820 A33 1.98841 0.00000 -0.00012 -0.00001 -0.00013 1.98828 A34 1.91144 0.00000 0.00001 -0.00002 -0.00001 1.91143 A35 1.91017 0.00001 0.00001 0.00008 0.00010 1.91027 A36 1.83111 0.00000 0.00005 -0.00005 0.00001 1.83112 A37 1.86932 0.00000 0.00004 -0.00001 0.00003 1.86935 A38 1.95302 0.00000 -0.00001 0.00001 0.00000 1.95301 A39 1.90392 0.00000 0.00008 0.00004 0.00013 1.90405 A40 1.92828 0.00001 -0.00001 0.00009 0.00007 1.92835 A41 1.90349 0.00000 -0.00001 -0.00004 -0.00005 1.90343 A42 1.89032 -0.00001 0.00007 -0.00014 -0.00006 1.89026 A43 1.90958 0.00000 -0.00004 0.00005 0.00002 1.90960 A44 1.92828 0.00001 -0.00001 0.00009 0.00008 1.92836 A45 1.90349 0.00000 -0.00001 -0.00005 -0.00006 1.90343 A46 1.91147 -0.00001 0.00001 -0.00007 -0.00005 1.91141 A47 1.98841 -0.00001 -0.00011 -0.00001 -0.00013 1.98828 A48 1.91014 0.00001 0.00001 0.00013 0.00014 1.91028 A49 1.83110 0.00001 0.00005 -0.00004 0.00002 1.83112 A50 1.95302 0.00000 -0.00001 0.00000 -0.00001 1.95301 A51 1.86932 0.00000 0.00004 -0.00001 0.00003 1.86935 A52 1.05483 0.00000 -0.00052 0.00044 -0.00009 1.05474 A53 1.87856 -0.00001 -0.00082 0.00015 -0.00066 1.87790 A54 1.87858 -0.00001 -0.00082 0.00012 -0.00069 1.87789 A55 1.90392 0.00000 0.00008 0.00003 0.00012 1.90404 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D2 3.12718 -0.00001 -0.00052 -0.00018 -0.00070 3.12648 D3 -3.12716 0.00001 0.00052 0.00016 0.00068 -3.12648 D4 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D5 -1.00825 0.00000 -0.00005 0.00000 -0.00005 -1.00830 D6 3.13316 0.00000 -0.00007 -0.00005 -0.00012 3.13305 D7 1.02940 0.00000 -0.00007 -0.00004 -0.00010 1.02929 D8 2.11925 -0.00001 -0.00055 -0.00013 -0.00068 2.11857 D9 -0.02252 -0.00001 -0.00058 -0.00018 -0.00075 -0.02327 D10 -2.12628 -0.00001 -0.00057 -0.00017 -0.00074 -2.12703 D11 1.00828 0.00000 0.00005 -0.00005 -0.00001 1.00828 D12 -3.13312 0.00000 0.00007 -0.00003 0.00004 -3.13308 D13 -1.02931 -0.00001 0.00007 -0.00010 -0.00003 -1.02934 D14 -2.11926 0.00001 0.00055 0.00015 0.00070 -2.11856 D15 0.02253 0.00001 0.00058 0.00017 0.00075 0.02327 D16 2.12633 0.00000 0.00057 0.00010 0.00068 2.12701 D17 -0.95638 0.00000 -0.00004 0.00004 0.00000 -0.95638 D18 1.16434 0.00000 0.00007 -0.00001 0.00006 1.16440 D19 -3.08752 0.00000 0.00023 -0.00011 0.00011 -3.08741 D20 -3.11938 0.00000 -0.00003 0.00002 -0.00001 -3.11939 D21 -0.99866 0.00000 0.00008 -0.00004 0.00005 -0.99862 D22 1.03266 0.00000 0.00024 -0.00013 0.00010 1.03276 D23 1.05236 0.00001 0.00002 0.00014 0.00016 1.05253 D24 -3.11010 0.00000 0.00014 0.00009 0.00022 -3.10988 D25 -1.07878 0.00000 0.00029 -0.00001 0.00028 -1.07850 D26 3.01974 0.00000 -0.00004 -0.00009 -0.00012 3.01962 D27 0.97542 0.00000 -0.00004 0.00000 -0.00005 0.97537 D28 -1.17152 0.00000 -0.00005 -0.00005 -0.00010 -1.17161 D29 0.99159 0.00000 -0.00004 -0.00017 -0.00021 0.99138 D30 -1.05273 0.00000 -0.00004 -0.00009 -0.00014 -1.05286 D31 3.08352 0.00000 -0.00005 -0.00014 -0.00019 3.08334 D32 -1.12837 0.00000 -0.00003 -0.00010 -0.00013 -1.12850 D33 3.11049 0.00000 -0.00004 -0.00002 -0.00006 3.11044 D34 0.96356 0.00000 -0.00004 -0.00006 -0.00011 0.96345 D35 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D36 2.09985 0.00000 0.00014 0.00006 0.00020 2.10005 D37 -2.10607 0.00000 0.00026 0.00005 0.00031 -2.10576 D38 -2.09982 0.00000 -0.00015 -0.00003 -0.00018 -2.10000 D39 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 D40 2.07728 0.00000 0.00012 0.00001 0.00013 2.07741 D41 2.10608 0.00000 -0.00027 0.00000 -0.00026 2.10582 D42 -2.07727 0.00000 -0.00013 0.00006 -0.00006 -2.07734 D43 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 D44 1.43431 0.00001 -0.00012 0.00039 0.00027 1.43459 D45 -0.67650 0.00001 0.00008 0.00034 0.00042 -0.67607 D46 -2.79501 0.00001 0.00001 0.00039 0.00040 -2.79462 D47 0.95634 0.00000 0.00005 -0.00002 0.00002 0.95636 D48 3.11933 0.00000 0.00003 0.00003 0.00006 3.11939 D49 -1.05246 0.00000 -0.00002 -0.00003 -0.00005 -1.05251 D50 -1.16437 0.00000 -0.00007 0.00000 -0.00006 -1.16443 D51 0.99862 0.00000 -0.00008 0.00005 -0.00003 0.99860 D52 3.11001 0.00000 -0.00013 0.00000 -0.00014 3.10988 D53 3.08751 0.00000 -0.00022 0.00008 -0.00014 3.08737 D54 -1.03269 0.00000 -0.00024 0.00013 -0.00010 -1.03279 D55 1.07870 0.00000 -0.00029 0.00007 -0.00021 1.07849 D56 0.67656 -0.00001 -0.00008 -0.00044 -0.00053 0.67604 D57 -1.43427 -0.00001 0.00012 -0.00045 -0.00033 -1.43460 D58 2.79506 -0.00001 -0.00001 -0.00046 -0.00047 2.79459 D59 -0.97542 0.00000 0.00004 -0.00001 0.00004 -0.97539 D60 -3.01975 0.00000 0.00004 0.00010 0.00013 -3.01962 D61 1.17152 0.00000 0.00005 0.00003 0.00008 1.17160 D62 1.05276 0.00000 0.00004 0.00003 0.00008 1.05284 D63 -0.99157 0.00000 0.00004 0.00014 0.00017 -0.99140 D64 -3.08348 0.00000 0.00005 0.00007 0.00012 -3.08337 D65 -3.11048 0.00000 0.00004 -0.00001 0.00002 -3.11046 D66 1.12837 0.00000 0.00003 0.00009 0.00012 1.12849 D67 -0.96354 0.00000 0.00004 0.00002 0.00006 -0.96348 D68 -0.74040 0.00001 0.00017 0.00040 0.00059 -0.73982 D69 1.01663 0.00000 -0.00045 0.00055 0.00010 1.01673 D70 0.74038 -0.00001 -0.00017 -0.00037 -0.00055 0.73983 D71 -1.01662 -0.00001 0.00044 -0.00058 -0.00013 -1.01674 D72 -1.88902 0.00001 -0.00057 0.00033 -0.00024 -1.88926 D73 0.20126 0.00001 -0.00058 0.00027 -0.00032 0.20095 D74 2.27935 0.00000 -0.00055 0.00024 -0.00030 2.27904 D75 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D76 2.14091 -0.00001 -0.00010 -0.00005 -0.00015 2.14076 D77 -2.12133 -0.00001 -0.00002 -0.00009 -0.00011 -2.12144 D78 -2.14091 0.00001 0.00010 0.00007 0.00017 -2.14074 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D80 2.02095 0.00000 0.00008 -0.00004 0.00004 2.02099 D81 2.12133 0.00001 0.00002 0.00011 0.00013 2.12146 D82 -2.02094 0.00000 -0.00008 0.00004 -0.00004 -2.02098 D83 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D84 1.77802 0.00000 0.00102 -0.00035 0.00066 1.77868 D85 -2.40566 0.00001 0.00096 -0.00026 0.00069 -2.40497 D86 -0.33617 0.00000 0.00098 -0.00043 0.00056 -0.33561 D87 -1.60213 0.00001 0.00038 -0.00020 0.00020 -1.60194 D88 -0.48937 0.00000 -0.00046 0.00032 -0.00016 -0.48953 D89 2.58520 0.00000 0.00042 -0.00023 0.00021 2.58541 D90 -2.58522 0.00000 -0.00042 0.00029 -0.00015 -2.58537 D91 0.48934 0.00000 0.00046 -0.00026 0.00022 0.48957 D92 1.60211 0.00000 -0.00038 0.00026 -0.00014 1.60197 D93 0.33617 0.00000 -0.00098 0.00043 -0.00056 0.33561 D94 -1.77801 0.00000 -0.00102 0.00035 -0.00066 -1.77867 D95 2.40566 -0.00001 -0.00096 0.00027 -0.00069 2.40497 D96 1.88904 -0.00001 0.00057 -0.00038 0.00019 1.88923 D97 -0.20127 0.00000 0.00058 -0.00027 0.00032 -0.20096 D98 -2.27936 0.00000 0.00055 -0.00024 0.00031 -2.27905 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-7.942222D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5513 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5542 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,18) 1.5512 -DE/DX = 0.0 ! ! R17 R(12,19) 2.3381 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3382 -DE/DX = 0.0 ! ! R19 R(15,16) 1.428 -DE/DX = 0.0 ! ! R20 R(15,18) 1.5549 -DE/DX = 0.0 ! ! R21 R(15,23) 1.0943 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4125 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1025 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4125 -DE/DX = 0.0 ! ! R26 R(18,21) 1.428 -DE/DX = 0.0 ! ! R27 R(18,22) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4111 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8865 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.6971 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4099 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8872 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0604 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.74 -DE/DX = 0.0 ! ! A9 A(2,3,15) 106.3359 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.7356 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.8679 -DE/DX = 0.0 ! ! A12 A(7,3,15) 109.9369 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4873 -DE/DX = 0.0 ! ! A14 A(3,4,13) 108.972 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.023 -DE/DX = 0.0 ! ! A16 A(5,4,13) 110.9447 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.4036 -DE/DX = 0.0 ! ! A18 A(13,4,14) 106.9392 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4879 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9439 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.4043 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9718 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.0233 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.9386 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0605 -DE/DX = 0.0 ! ! A26 A(1,6,10) 112.7395 -DE/DX = 0.0 ! ! A27 A(1,6,18) 106.3381 -DE/DX = 0.0 ! ! A28 A(5,6,10) 110.7353 -DE/DX = 0.0 ! ! A29 A(5,6,18) 108.8694 -DE/DX = 0.0 ! ! A30 A(10,6,18) 109.9341 -DE/DX = 0.0 ! ! A31 A(5,12,19) 115.0393 -DE/DX = 0.0 ! ! A32 A(4,14,19) 115.0363 -DE/DX = 0.0 ! ! A33 A(3,15,16) 113.9275 -DE/DX = 0.0 ! ! A34 A(3,15,18) 109.5173 -DE/DX = 0.0 ! ! A35 A(3,15,23) 109.4447 -DE/DX = 0.0 ! ! A36 A(16,15,18) 104.9148 -DE/DX = 0.0 ! ! A37 A(16,15,23) 107.1039 -DE/DX = 0.0 ! ! A38 A(18,15,23) 111.8996 -DE/DX = 0.0 ! ! A39 A(15,16,17) 109.0866 -DE/DX = 0.0 ! ! A40 A(16,17,19) 110.4826 -DE/DX = 0.0 ! ! A41 A(16,17,20) 109.0617 -DE/DX = 0.0 ! ! A42 A(16,17,21) 108.3073 -DE/DX = 0.0 ! ! A43 A(19,17,20) 109.411 -DE/DX = 0.0 ! ! A44 A(19,17,21) 110.4823 -DE/DX = 0.0 ! ! A45 A(20,17,21) 109.062 -DE/DX = 0.0 ! ! A46 A(6,18,15) 109.5189 -DE/DX = 0.0 ! ! A47 A(6,18,21) 113.9275 -DE/DX = 0.0 ! ! A48 A(6,18,22) 109.443 -DE/DX = 0.0 ! ! A49 A(15,18,21) 104.9145 -DE/DX = 0.0 ! ! A50 A(15,18,22) 111.9 -DE/DX = 0.0 ! ! A51 A(21,18,22) 107.1039 -DE/DX = 0.0 ! ! A52 A(12,19,14) 60.4374 -DE/DX = 0.0 ! ! A53 A(12,19,17) 107.6334 -DE/DX = 0.0 ! ! A54 A(14,19,17) 107.6347 -DE/DX = 0.0 ! ! A55 A(17,21,18) 109.0868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1742 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.1733 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7684 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.517 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) 58.9802 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 121.4242 -DE/DX = 0.0 ! ! D9 D(9,1,6,10) -1.2903 -DE/DX = 0.0 ! ! D10 D(9,1,6,18) -121.8271 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7704 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.5144 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -58.9753 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.4246 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 1.2907 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 121.8298 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7966 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 66.7117 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.9021 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.7275 -DE/DX = 0.0 ! ! D21 D(7,3,4,13) -57.2191 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 59.167 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 60.2959 -DE/DX = 0.0 ! ! D24 D(15,3,4,13) -178.1957 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -61.8095 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) 173.0183 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 55.8874 -DE/DX = 0.0 ! ! D28 D(2,3,15,23) -67.1229 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 56.814 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -60.3169 -DE/DX = 0.0 ! ! D31 D(4,3,15,23) 176.6728 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -64.6509 -DE/DX = 0.0 ! ! D33 D(7,3,15,18) 178.2182 -DE/DX = 0.0 ! ! D34 D(7,3,15,23) 55.2079 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0009 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3124 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -120.6689 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -120.3109 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 119.0193 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.6696 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -119.019 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) -0.0002 -DE/DX = 0.0 ! ! D44 D(3,4,14,19) 82.1802 -DE/DX = 0.0 ! ! D45 D(5,4,14,19) -38.7605 -DE/DX = 0.0 ! ! D46 D(13,4,14,19) -160.1425 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 54.7943 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 178.7244 -DE/DX = 0.0 ! ! D49 D(4,5,6,18) -60.3018 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -66.7133 -DE/DX = 0.0 ! ! D51 D(11,5,6,10) 57.2168 -DE/DX = 0.0 ! ! D52 D(11,5,6,18) 178.1906 -DE/DX = 0.0 ! ! D53 D(12,5,6,1) 176.9011 -DE/DX = 0.0 ! ! D54 D(12,5,6,10) -59.1687 -DE/DX = 0.0 ! ! D55 D(12,5,6,18) 61.8051 -DE/DX = 0.0 ! ! D56 D(4,5,12,19) 38.7642 -DE/DX = 0.0 ! ! D57 D(6,5,12,19) -82.1778 -DE/DX = 0.0 ! ! D58 D(11,5,12,19) 160.1452 -DE/DX = 0.0 ! ! D59 D(1,6,18,15) -55.8876 -DE/DX = 0.0 ! ! D60 D(1,6,18,21) -173.0192 -DE/DX = 0.0 ! ! D61 D(1,6,18,22) 67.1232 -DE/DX = 0.0 ! ! D62 D(5,6,18,15) 60.3188 -DE/DX = 0.0 ! ! D63 D(5,6,18,21) -56.8129 -DE/DX = 0.0 ! ! D64 D(5,6,18,22) -176.6705 -DE/DX = 0.0 ! ! D65 D(10,6,18,15) -178.2176 -DE/DX = 0.0 ! ! D66 D(10,6,18,21) 64.6508 -DE/DX = 0.0 ! ! D67 D(10,6,18,22) -55.2068 -DE/DX = 0.0 ! ! D68 D(5,12,19,14) -42.422 -DE/DX = 0.0 ! ! D69 D(5,12,19,17) 58.2486 -DE/DX = 0.0 ! ! D70 D(4,14,19,12) 42.4207 -DE/DX = 0.0 ! ! D71 D(4,14,19,17) -58.2478 -DE/DX = 0.0 ! ! D72 D(3,15,16,17) -108.2326 -DE/DX = 0.0 ! ! D73 D(18,15,16,17) 11.5316 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) 130.597 -DE/DX = 0.0 ! ! D75 D(3,15,18,6) -0.0004 -DE/DX = 0.0 ! ! D76 D(3,15,18,21) 122.6649 -DE/DX = 0.0 ! ! D77 D(3,15,18,22) -121.5433 -DE/DX = 0.0 ! ! D78 D(16,15,18,6) -122.665 -DE/DX = 0.0 ! ! D79 D(16,15,18,21) 0.0003 -DE/DX = 0.0 ! ! D80 D(16,15,18,22) 115.7922 -DE/DX = 0.0 ! ! D81 D(23,15,18,6) 121.5432 -DE/DX = 0.0 ! ! D82 D(23,15,18,21) -115.7915 -DE/DX = 0.0 ! ! D83 D(23,15,18,22) 0.0004 -DE/DX = 0.0 ! ! D84 D(15,16,17,19) 101.8728 -DE/DX = 0.0 ! ! D85 D(15,16,17,20) -137.8342 -DE/DX = 0.0 ! ! D86 D(15,16,17,21) -19.2609 -DE/DX = 0.0 ! ! D87 D(16,17,19,12) -91.7955 -DE/DX = 0.0 ! ! D88 D(16,17,19,14) -28.0388 -DE/DX = 0.0 ! ! D89 D(20,17,19,12) 148.121 -DE/DX = 0.0 ! ! D90 D(20,17,19,14) -148.1223 -DE/DX = 0.0 ! ! D91 D(21,17,19,12) 28.0373 -DE/DX = 0.0 ! ! D92 D(21,17,19,14) 91.794 -DE/DX = 0.0 ! ! D93 D(16,17,21,18) 19.2612 -DE/DX = 0.0 ! ! D94 D(19,17,21,18) -101.8726 -DE/DX = 0.0 ! ! D95 D(20,17,21,18) 137.8343 -DE/DX = 0.0 ! ! D96 D(6,18,21,17) 108.2339 -DE/DX = 0.0 ! ! D97 D(15,18,21,17) -11.5322 -DE/DX = 0.0 ! ! D98 D(22,18,21,17) -130.5979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987299 0.670002 -0.702864 2 6 0 -1.987419 -0.669597 -0.703051 3 6 0 -0.773310 -1.295708 -0.048974 4 6 0 -0.693169 -0.777462 1.414030 5 6 0 -0.693026 0.777049 1.414251 6 6 0 -0.773096 1.295741 -0.048602 7 1 0 -0.797406 -2.389258 -0.071771 8 1 0 -2.787874 -1.275478 -1.119615 9 1 0 -2.787664 1.276131 -1.119239 10 1 0 -0.797045 2.389299 -0.071067 11 1 0 -1.545926 1.168288 1.977700 12 1 0 0.210855 1.176448 1.885524 13 1 0 -1.546143 -1.168720 1.977357 14 1 0 0.210645 -1.177149 1.885188 15 6 0 0.460787 -0.777328 -0.833139 16 8 0 1.712381 -1.145014 -0.252242 17 6 0 2.310257 -0.000166 0.319655 18 6 0 0.460844 0.777553 -0.832864 19 1 0 2.175386 -0.000349 1.413845 20 1 0 3.381531 -0.000169 0.084431 21 8 0 1.712469 1.144931 -0.251844 22 1 0 0.445040 1.185903 -1.848022 23 1 0 0.444959 -1.185310 -1.848447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339600 0.000000 3 C 2.401116 1.514559 0.000000 4 C 2.872484 2.483697 1.554150 0.000000 5 C 2.483702 2.872491 2.538463 1.554512 0.000000 6 C 1.514562 2.401133 2.591449 2.538474 1.554152 7 H 3.342633 2.184462 1.094053 2.194619 3.499237 8 H 2.144644 1.086897 2.281479 3.324931 3.875788 9 H 1.086897 2.144636 3.437651 3.875772 3.324931 10 H 2.184457 3.342640 3.685150 3.499240 2.194616 11 H 2.761978 3.280117 3.282624 2.197923 1.094524 12 H 3.433383 3.865360 3.289744 2.203935 1.094814 13 H 3.280107 2.761962 2.172421 1.094524 2.197934 14 H 3.865351 3.433376 2.173294 1.094815 2.203927 15 C 2.846904 2.454025 1.551331 2.526140 2.966165 16 O 4.145477 3.757362 2.498537 2.949276 3.501073 17 C 4.468070 4.468118 3.364922 3.289743 3.289667 18 C 2.453950 2.846944 2.536933 2.966201 2.526053 19 H 4.717815 4.717848 3.537316 2.971955 2.971891 20 H 5.467477 5.467530 4.354185 4.356054 4.355974 21 O 3.757294 4.145512 3.489552 3.501118 2.949172 22 H 2.737483 3.266603 3.298385 3.973827 3.479192 23 H 3.266561 2.737582 2.175884 3.479286 3.973797 6 7 8 9 10 6 C 0.000000 7 H 3.685152 0.000000 8 H 3.437669 2.510069 0.000000 9 H 2.281476 4.300394 2.551609 0.000000 10 H 1.094051 4.778557 4.300400 2.510054 0.000000 11 H 2.172420 4.173338 4.136156 3.338350 2.499827 12 H 2.173300 4.190686 4.902568 4.246134 2.512990 13 H 3.282632 2.499848 3.338342 4.136131 4.173330 14 H 3.289753 2.512978 4.246130 4.902553 4.190695 15 C 2.536845 2.181983 3.299094 3.853697 3.491479 16 O 3.489463 2.807089 4.584938 5.183053 4.338365 17 C 3.364825 3.939358 5.448748 5.448683 3.939230 18 C 1.551191 3.491582 3.853743 3.299000 2.181822 19 H 3.537251 4.092852 5.716496 5.716449 4.092766 20 H 4.354080 4.816187 6.413868 6.413793 4.816040 21 O 2.498416 4.338478 5.183097 4.584843 2.806919 22 H 2.175737 4.180970 4.128039 3.315063 2.479619 23 H 3.298290 2.479826 3.315198 4.127989 4.180848 11 12 13 14 15 11 H 0.000000 12 H 1.759217 0.000000 13 H 2.337008 2.931771 0.000000 14 H 2.931754 2.353597 1.759224 0.000000 15 C 3.963980 3.357207 3.475606 2.758936 0.000000 16 O 4.576088 3.494826 3.948373 2.612441 1.427979 17 C 4.357126 2.871211 4.357213 2.871333 2.313753 18 C 3.475496 2.758848 3.964002 3.357270 1.554881 19 H 3.941042 2.338101 3.941118 2.338211 2.931295 20 H 5.406441 3.831652 5.406538 3.831779 3.158585 21 O 3.948234 2.612313 4.576119 3.494916 2.366367 22 H 4.312819 3.740895 4.913510 4.424456 2.210093 23 H 4.913497 4.424392 4.312949 3.740989 1.094326 16 17 18 19 20 16 O 0.000000 17 C 1.412515 0.000000 18 C 2.366374 2.313757 0.000000 19 H 2.073759 1.102471 2.931294 0.000000 20 H 2.051848 1.096795 3.158590 1.795029 0.000000 21 O 2.289945 1.412518 1.427976 2.073760 2.051854 22 H 3.096101 3.095903 1.094324 3.878282 3.710003 23 H 2.038591 3.095896 2.210089 3.878281 3.709991 21 22 23 21 O 0.000000 22 H 2.038588 0.000000 23 H 3.096086 2.371213 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018002 0.669871 -0.670202 2 6 0 -2.018084 -0.669729 -0.670230 3 6 0 -0.797413 -1.295728 -0.028377 4 6 0 -0.702514 -0.777309 1.433682 5 6 0 -0.702414 0.777203 1.433720 6 6 0 -0.797271 1.295721 -0.028310 7 1 0 -0.821706 -2.389281 -0.050801 8 1 0 -2.822689 -1.275681 -1.078617 9 1 0 -2.822550 1.275928 -1.078543 10 1 0 -0.821478 2.389275 -0.050660 11 1 0 -1.549591 1.168484 2.005709 12 1 0 0.206169 1.176682 1.895792 13 1 0 -1.549742 -1.168524 2.005642 14 1 0 0.206025 -1.176915 1.895734 15 6 0 0.428686 -0.777406 -0.825028 16 8 0 1.686094 -1.144988 -0.256759 17 6 0 2.289682 -0.000056 0.308936 18 6 0 0.428700 0.777475 -0.824935 19 1 0 2.165871 -0.000114 1.404433 20 1 0 3.358526 -0.000057 0.062903 21 8 0 1.686119 1.144957 -0.256630 22 1 0 0.402631 1.185706 -1.839930 23 1 0 0.402615 -1.185508 -1.840076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110037 1.1809076 1.0822135 ********************************************************************** 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 -- -19.15183 -19.15182 -10.27624 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08215 -0.99185 -0.86266 -0.75234 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61847 -0.59221 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50961 -0.49771 -0.48525 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43325 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39498 -0.38606 -0.37600 -0.35190 -0.33603 Alpha occ. eigenvalues -- -0.32367 -0.30712 -0.29993 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01199 0.08130 0.10155 0.10907 0.13090 Alpha virt. eigenvalues -- 0.13590 0.14069 0.14497 0.15472 0.17187 Alpha virt. eigenvalues -- 0.17331 0.17611 0.20202 0.20529 0.21061 Alpha virt. eigenvalues -- 0.22030 0.22376 0.22761 0.23989 0.24679 Alpha virt. eigenvalues -- 0.25519 0.28056 0.31703 0.34527 0.39847 Alpha virt. eigenvalues -- 0.42230 0.48772 0.50023 0.51631 0.53852 Alpha virt. eigenvalues -- 0.55202 0.55504 0.56426 0.59578 0.59591 Alpha virt. eigenvalues -- 0.61127 0.62245 0.63525 0.64071 0.66711 Alpha virt. eigenvalues -- 0.67519 0.67866 0.71087 0.71150 0.76832 Alpha virt. eigenvalues -- 0.78475 0.80780 0.81097 0.82509 0.83158 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85264 0.86464 0.86757 Alpha virt. eigenvalues -- 0.88020 0.89905 0.91603 0.92079 0.93395 Alpha virt. eigenvalues -- 0.94100 0.94862 0.96370 1.02697 1.03191 Alpha virt. eigenvalues -- 1.08787 1.10640 1.11229 1.16028 1.17456 Alpha virt. eigenvalues -- 1.19810 1.21369 1.25607 1.30455 1.33027 Alpha virt. eigenvalues -- 1.37332 1.39213 1.48496 1.48919 1.53226 Alpha virt. eigenvalues -- 1.58341 1.60908 1.62601 1.63878 1.67124 Alpha virt. eigenvalues -- 1.69911 1.71230 1.74339 1.76597 1.77153 Alpha virt. eigenvalues -- 1.78108 1.83562 1.83733 1.87129 1.90590 Alpha virt. eigenvalues -- 1.92548 1.93270 1.99695 2.01116 2.01489 Alpha virt. eigenvalues -- 2.02188 2.05128 2.05686 2.07270 2.09676 Alpha virt. eigenvalues -- 2.12513 2.12980 2.18754 2.21053 2.21584 Alpha virt. eigenvalues -- 2.24430 2.26300 2.31046 2.36653 2.37325 Alpha virt. eigenvalues -- 2.39143 2.41206 2.44101 2.46286 2.46849 Alpha virt. eigenvalues -- 2.48832 2.54473 2.57263 2.62366 2.66995 Alpha virt. eigenvalues -- 2.67635 2.69538 2.70678 2.72702 2.77723 Alpha virt. eigenvalues -- 2.82123 2.82557 2.86894 2.89872 2.92701 Alpha virt. eigenvalues -- 2.99053 3.15546 4.01839 4.17449 4.21413 Alpha virt. eigenvalues -- 4.26814 4.27421 4.41464 4.42807 4.56023 Alpha virt. eigenvalues -- 4.56461 4.71274 5.03141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27624 -10.23796 -10.23778 1 1 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00009 2 2S -0.00009 0.00011 -0.00009 -0.00022 -0.00022 3 2PX -0.00002 0.00002 -0.00002 -0.00007 -0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00087 -0.00069 0.00015 0.00059 -0.00005 7 3PX 0.00051 -0.00039 0.00033 0.00023 0.00018 8 3PY -0.00029 0.00001 -0.00029 0.00010 0.00053 9 3PZ 0.00018 -0.00009 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00003 0.00007 -0.00003 -0.00010 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00006 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 17 2S 0.00013 0.00006 -0.00009 -0.00023 0.00022 18 2PX 0.00003 0.00001 -0.00002 -0.00007 0.00009 19 2PY -0.00001 0.00002 -0.00005 -0.00002 -0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00109 -0.00020 0.00015 0.00059 0.00007 22 3PX -0.00063 -0.00010 0.00033 0.00024 -0.00017 23 3PY -0.00027 0.00013 0.00029 -0.00012 0.00053 24 3PZ -0.00020 0.00000 0.00014 0.00009 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 31 3 C 1S 0.00001 0.00001 0.00005 0.00136 -0.00126 32 2S 0.00002 0.00003 0.00020 -0.00024 0.00055 33 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00002 0.00025 36 3S 0.00049 0.00000 -0.00126 0.00343 -0.00674 37 3PX -0.00020 -0.00022 -0.00031 0.00189 -0.00253 38 3PY 0.00019 -0.00003 -0.00079 0.00072 -0.00223 39 3PZ -0.00004 -0.00025 -0.00064 -0.00045 0.00020 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00013 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00024 0.00025 43 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 47 2S -0.00001 -0.00007 -0.00012 -0.00021 0.00045 48 2PX 0.00005 0.00000 -0.00010 -0.00012 0.00015 49 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 50 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 51 3S -0.00003 0.00040 0.00102 0.00003 -0.00081 52 3PX -0.00016 0.00012 0.00031 0.00058 -0.00163 53 3PY -0.00009 -0.00001 -0.00011 0.00018 -0.00105 54 3PZ 0.00020 -0.00010 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 0.00000 -0.00007 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00009 -0.00017 62 2S -0.00002 -0.00006 -0.00012 -0.00019 -0.00046 63 2PX -0.00004 0.00002 -0.00010 -0.00012 -0.00016 64 2PY 0.00001 0.00003 0.00004 0.00004 -0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00014 0.00027 66 3S 0.00021 0.00034 0.00102 0.00000 0.00081 67 3PX 0.00019 0.00003 0.00031 0.00051 0.00165 68 3PY -0.00007 0.00005 0.00011 -0.00014 -0.00106 69 3PZ -0.00023 0.00000 -0.00051 -0.00018 -0.00038 70 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00006 -0.00009 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 74 4XZ 0.00002 -0.00002 0.00002 -0.00004 -0.00006 75 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00131 0.00132 77 2S -0.00001 0.00004 0.00020 -0.00021 -0.00056 78 2PX -0.00002 0.00005 0.00000 -0.00008 0.00023 79 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 80 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00044 0.00023 -0.00126 0.00315 0.00688 82 3PX 0.00008 -0.00029 -0.00031 0.00179 0.00261 83 3PY 0.00018 -0.00007 0.00079 -0.00063 -0.00226 84 3PZ -0.00009 -0.00024 -0.00064 -0.00044 -0.00022 85 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00015 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 87 4ZZ -0.00001 0.00002 0.00004 -0.00022 -0.00026 88 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 89 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 90 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 91 7 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 92 2S 0.00004 0.00001 -0.00026 0.00017 -0.00019 93 8 H 1S -0.00001 0.00001 0.00004 0.00001 0.00001 94 2S -0.00018 0.00000 0.00018 0.00000 0.00004 95 9 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 96 2S 0.00016 -0.00008 0.00018 0.00000 -0.00004 97 10 H 1S -0.00001 0.00001 0.00000 -0.00013 -0.00011 98 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S 0.00012 -0.00004 0.00017 0.00046 0.00100 101 12 H 1S -0.00007 0.00004 -0.00009 -0.00001 -0.00019 102 2S 0.00005 -0.00019 -0.00016 -0.00038 -0.00046 103 13 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 104 2S -0.00013 0.00002 0.00017 0.00050 -0.00099 105 14 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 106 2S -0.00013 -0.00014 -0.00016 -0.00040 0.00045 107 15 C 1S 0.00001 0.00000 -0.00016 0.71628 -0.68823 108 2S 0.00015 0.00015 -0.00039 0.03584 -0.03584 109 2PX 0.00029 0.00013 0.00001 0.00042 -0.00029 110 2PY -0.00011 -0.00007 -0.00015 0.00009 0.00005 111 2PZ 0.00012 0.00005 -0.00001 0.00043 -0.00050 112 3S -0.00194 -0.00081 0.00126 -0.01105 0.02601 113 3PX -0.00140 -0.00034 0.00074 0.00038 -0.00033 114 3PY 0.00032 0.00031 0.00050 0.00054 0.00514 115 3PZ -0.00054 -0.00002 0.00091 -0.00161 0.00476 116 4XX 0.00020 0.00007 0.00011 -0.00626 0.00574 117 4YY 0.00010 -0.00001 -0.00007 -0.00655 0.00569 118 4ZZ 0.00005 0.00001 -0.00005 -0.00620 0.00557 119 4XY -0.00007 -0.00006 0.00003 -0.00006 -0.00001 120 4XZ 0.00008 0.00004 0.00014 0.00009 -0.00005 121 4YZ -0.00003 -0.00004 0.00001 0.00011 0.00003 122 16 O 1S 0.85040 0.51211 -0.00008 -0.00007 0.00018 123 2S 0.02200 0.01331 -0.00003 -0.00011 0.00065 124 2PX -0.00028 -0.00016 -0.00010 0.00009 -0.00006 125 2PY 0.00071 0.00041 -0.00002 0.00001 0.00002 126 2PZ 0.00005 0.00005 -0.00006 0.00005 0.00000 127 3S 0.01147 0.00678 0.00133 0.00119 -0.00553 128 3PX -0.00037 -0.00012 0.00062 -0.00058 0.00150 129 3PY 0.00031 0.00032 -0.00027 -0.00041 -0.00061 130 3PZ -0.00008 -0.00007 0.00032 -0.00027 0.00004 131 4XX -0.00709 -0.00424 -0.00018 -0.00037 0.00053 132 4YY -0.00709 -0.00433 -0.00050 -0.00006 0.00049 133 4ZZ -0.00706 -0.00424 -0.00001 -0.00017 0.00042 134 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 135 4XZ -0.00002 -0.00004 -0.00017 -0.00023 0.00028 136 4YZ -0.00002 -0.00001 -0.00022 0.00002 -0.00009 137 17 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 138 2S 0.00010 0.00039 0.04869 -0.00066 -0.00001 139 2PX -0.00004 -0.00017 -0.00080 0.00003 0.00000 140 2PY -0.00042 0.00010 0.00000 0.00000 -0.00016 141 2PZ -0.00005 -0.00020 -0.00055 -0.00008 0.00000 142 3S -0.00072 -0.00289 -0.01390 0.00268 0.00005 143 3PX 0.00013 0.00053 0.00081 -0.00169 -0.00003 144 3PY 0.00117 -0.00029 0.00000 0.00000 -0.00002 145 3PZ 0.00016 0.00066 -0.00020 -0.00042 -0.00001 146 4XX 0.00002 0.00008 -0.00873 0.00008 0.00000 147 4YY 0.00009 0.00036 -0.00871 -0.00002 0.00000 148 4ZZ 0.00002 0.00008 -0.00878 -0.00010 0.00000 149 4XY 0.00011 -0.00003 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00008 0.00005 0.00021 0.00000 151 4YZ 0.00014 -0.00004 0.00000 0.00000 -0.00004 152 18 C 1S -0.00001 0.00000 -0.00016 0.68786 0.71664 153 2S -0.00006 0.00020 -0.00039 0.03437 0.03726 154 2PX -0.00020 0.00025 0.00001 0.00040 0.00031 155 2PY -0.00007 0.00011 0.00015 -0.00009 0.00004 156 2PZ -0.00008 0.00010 -0.00001 0.00041 0.00052 157 3S 0.00134 -0.00162 0.00126 -0.00999 -0.02644 158 3PX 0.00108 -0.00096 0.00074 0.00037 0.00035 159 3PY 0.00014 -0.00043 -0.00050 -0.00075 0.00512 160 3PZ 0.00047 -0.00027 0.00091 -0.00142 -0.00482 161 4XX -0.00015 0.00016 0.00011 -0.00602 -0.00599 162 4YY -0.00009 0.00004 -0.00007 -0.00631 -0.00595 163 4ZZ -0.00004 0.00003 -0.00005 -0.00597 -0.00581 164 4XY -0.00004 0.00009 -0.00003 0.00006 -0.00001 165 4XZ -0.00005 0.00007 0.00014 0.00009 0.00006 166 4YZ -0.00001 0.00005 -0.00001 -0.00011 0.00003 167 19 H 1S 0.00003 0.00013 -0.00003 -0.00017 0.00000 168 2S 0.00001 0.00006 0.00294 -0.00031 -0.00001 169 20 H 1S 0.00004 0.00017 -0.00018 -0.00001 0.00000 170 2S 0.00003 0.00011 0.00230 0.00036 0.00001 171 21 O 1S -0.51210 0.85041 -0.00008 -0.00006 -0.00019 172 2S -0.01321 0.02206 -0.00003 -0.00009 -0.00066 173 2PX 0.00017 -0.00028 -0.00010 0.00008 0.00007 174 2PY 0.00044 -0.00069 0.00002 -0.00001 0.00002 175 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 176 3S -0.00697 0.01136 0.00133 0.00097 0.00557 177 3PX 0.00028 -0.00028 0.00062 -0.00052 -0.00152 178 3PY 0.00013 -0.00043 0.00027 0.00043 -0.00059 179 3PZ 0.00004 -0.00010 0.00033 -0.00027 -0.00005 180 4XX 0.00428 -0.00707 -0.00018 -0.00035 -0.00055 181 4YY 0.00424 -0.00715 -0.00050 -0.00004 -0.00049 182 4ZZ 0.00426 -0.00705 -0.00001 -0.00016 -0.00042 183 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 184 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 185 4YZ -0.00001 0.00002 0.00022 -0.00001 -0.00009 186 22 H 1S -0.00005 0.00010 0.00005 -0.00020 0.00014 187 2S 0.00004 0.00009 0.00025 0.00145 0.00098 188 23 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 189 2S 0.00001 0.00009 0.00025 0.00149 -0.00092 6 7 8 9 10 O O O O O Eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18259 1 1 C 1S -0.00958 0.01411 0.70143 0.70253 0.00162 2 2S -0.00016 0.00045 0.03480 0.03589 -0.00022 3 2PX -0.00016 -0.00001 0.00027 0.00036 -0.00008 4 2PY 0.00008 0.00000 0.00014 -0.00026 0.00009 5 2PZ -0.00011 0.00001 0.00012 0.00017 -0.00008 6 3S -0.01198 0.00445 -0.00689 -0.01866 0.00058 7 3PX -0.00617 0.00217 -0.00103 -0.00329 0.00055 8 3PY 0.00243 0.00003 -0.00031 0.00516 -0.00030 9 3PZ -0.00312 0.00110 -0.00048 -0.00161 0.00035 10 4XX 0.00012 -0.00026 -0.00664 -0.00634 -0.00014 11 4YY 0.00014 -0.00017 -0.00656 -0.00611 -0.00010 12 4ZZ 0.00014 -0.00026 -0.00669 -0.00644 -0.00006 13 4XY 0.00009 -0.00017 -0.00011 0.00000 0.00006 14 4XZ -0.00003 0.00000 0.00006 0.00008 0.00007 15 4YZ 0.00005 -0.00009 -0.00006 0.00000 -0.00003 16 2 C 1S 0.01299 0.01101 0.70212 -0.70184 0.00164 17 2S 0.00028 0.00039 0.03484 -0.03585 -0.00022 18 2PX 0.00015 -0.00005 0.00027 -0.00036 -0.00008 19 2PY 0.00008 -0.00002 -0.00014 -0.00026 -0.00009 20 2PZ 0.00011 -0.00002 0.00012 -0.00017 -0.00008 21 3S 0.01274 0.00108 -0.00691 0.01865 0.00061 22 3PX 0.00652 0.00044 -0.00103 0.00329 0.00056 23 3PY 0.00233 -0.00068 0.00031 0.00516 0.00031 24 3PZ 0.00330 0.00022 -0.00048 0.00161 0.00036 25 4XX -0.00019 -0.00022 -0.00664 0.00633 -0.00014 26 4YY -0.00018 -0.00012 -0.00657 0.00611 -0.00010 27 4ZZ -0.00021 -0.00021 -0.00669 0.00643 -0.00006 28 4XY 0.00014 0.00014 0.00011 0.00000 -0.00006 29 4XZ 0.00003 -0.00001 0.00006 -0.00008 0.00007 30 4YZ 0.00007 0.00008 0.00006 0.00000 0.00003 31 3 C 1S 0.79111 0.60062 -0.01275 0.01149 -0.00705 32 2S 0.04262 0.03006 -0.00056 0.00047 -0.00043 33 2PX 0.00002 -0.00002 0.00007 0.00012 -0.00001 34 2PY 0.00087 0.00011 0.00000 0.00001 0.00001 35 2PZ 0.00013 -0.00004 0.00002 0.00010 -0.00005 36 3S -0.03327 -0.01049 0.00092 -0.00278 0.00224 37 3PX -0.00097 -0.00029 -0.00082 0.00043 0.00006 38 3PY -0.01062 0.00009 -0.00005 -0.00073 -0.00022 39 3PZ -0.00026 -0.00006 -0.00039 0.00022 0.00152 40 4XX -0.00661 -0.00545 -0.00004 0.00007 -0.00009 41 4YY -0.00628 -0.00521 0.00016 0.00002 0.00001 42 4ZZ -0.00651 -0.00546 0.00002 -0.00001 -0.00019 43 4XY 0.00000 -0.00002 0.00003 -0.00009 0.00001 44 4XZ 0.00001 0.00001 -0.00007 0.00010 -0.00001 45 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 46 4 C 1S 0.00780 0.00584 -0.00189 0.00214 0.70474 47 2S -0.00009 0.00013 -0.00041 0.00055 0.03546 48 2PX -0.00002 -0.00002 0.00014 -0.00013 0.00003 49 2PY 0.00006 -0.00004 -0.00011 -0.00004 0.00003 50 2PZ -0.00050 0.00001 0.00010 -0.00013 -0.00019 51 3S 0.01072 0.00198 0.00071 -0.00185 -0.01024 52 3PX -0.00027 0.00003 -0.00064 0.00138 -0.00016 53 3PY 0.00060 -0.00057 0.00023 -0.00095 0.00095 54 3PZ -0.00423 -0.00085 -0.00070 0.00079 0.00091 55 4XX -0.00012 -0.00017 -0.00010 0.00008 -0.00627 56 4YY -0.00015 -0.00015 -0.00010 0.00009 -0.00666 57 4ZZ -0.00008 -0.00025 0.00001 0.00004 -0.00642 58 4XY -0.00003 -0.00002 0.00002 0.00004 0.00001 59 4XZ -0.00001 -0.00001 0.00005 -0.00004 -0.00001 60 4YZ -0.00015 -0.00013 0.00000 0.00006 -0.00009 61 5 C 1S -0.00595 0.00772 -0.00189 -0.00214 0.69942 62 2S 0.00012 0.00010 -0.00041 -0.00055 0.03519 63 2PX 0.00001 -0.00002 0.00014 0.00013 0.00003 64 2PY 0.00007 0.00002 0.00011 -0.00004 -0.00003 65 2PZ 0.00048 -0.00012 0.00010 0.00013 -0.00019 66 3S -0.00980 0.00478 0.00071 0.00185 -0.01010 67 3PX 0.00027 -0.00004 -0.00064 -0.00139 -0.00016 68 3PY 0.00073 0.00039 -0.00023 -0.00095 -0.00098 69 3PZ 0.00385 -0.00195 -0.00070 -0.00079 0.00090 70 4XX 0.00007 -0.00020 -0.00010 -0.00008 -0.00622 71 4YY 0.00010 -0.00018 -0.00010 -0.00009 -0.00661 72 4ZZ 0.00001 -0.00026 0.00001 -0.00004 -0.00637 73 4XY -0.00002 0.00003 -0.00002 0.00004 -0.00001 74 4XZ 0.00000 -0.00001 0.00005 0.00004 -0.00001 75 4YZ -0.00011 0.00016 0.00000 0.00006 0.00009 76 6 C 1S -0.60123 0.79065 -0.01276 -0.01152 -0.00700 77 2S -0.03301 0.04038 -0.00056 -0.00047 -0.00043 78 2PX -0.00002 -0.00002 0.00007 -0.00012 -0.00001 79 2PY 0.00081 -0.00034 0.00000 0.00001 -0.00001 80 2PZ -0.00014 0.00000 0.00002 -0.00010 -0.00005 81 3S 0.02925 -0.01902 0.00092 0.00278 0.00223 82 3PX 0.00085 -0.00054 -0.00082 -0.00043 0.00006 83 3PY -0.01025 0.00276 0.00005 -0.00073 0.00021 84 3PZ 0.00023 -0.00013 -0.00039 -0.00022 0.00151 85 4XX 0.00491 -0.00702 -0.00004 -0.00007 -0.00009 86 4YY 0.00465 -0.00670 0.00016 -0.00002 0.00001 87 4ZZ 0.00481 -0.00701 0.00002 0.00001 -0.00019 88 4XY 0.00000 0.00002 -0.00003 -0.00009 -0.00001 89 4XZ -0.00001 0.00001 -0.00007 -0.00010 -0.00001 90 4YZ 0.00003 0.00000 -0.00002 -0.00004 0.00003 91 7 H 1S -0.00013 0.00000 -0.00006 0.00003 -0.00015 92 2S -0.00017 0.00185 -0.00004 0.00010 -0.00023 93 8 H 1S 0.00009 -0.00013 -0.00040 0.00039 0.00006 94 2S 0.00167 0.00005 0.00111 -0.00013 0.00026 95 9 H 1S -0.00012 -0.00010 -0.00039 -0.00039 0.00006 96 2S -0.00159 0.00050 0.00111 0.00013 0.00026 97 10 H 1S 0.00012 -0.00003 -0.00006 -0.00003 -0.00015 98 2S 0.00066 0.00174 -0.00004 -0.00010 -0.00023 99 11 H 1S 0.00031 -0.00014 -0.00012 -0.00025 -0.00012 100 2S 0.00017 -0.00010 -0.00007 -0.00017 0.00172 101 12 H 1S 0.00033 -0.00019 0.00002 0.00006 -0.00010 102 2S 0.00004 -0.00006 0.00054 0.00075 0.00200 103 13 H 1S -0.00033 -0.00006 -0.00012 0.00025 -0.00012 104 2S -0.00019 -0.00005 -0.00007 0.00017 0.00174 105 14 H 1S -0.00037 -0.00010 0.00002 -0.00006 -0.00010 106 2S -0.00005 -0.00004 0.00054 -0.00075 0.00201 107 15 C 1S -0.00188 -0.00132 0.00002 -0.00001 0.00002 108 2S -0.00125 -0.00028 -0.00021 0.00020 -0.00023 109 2PX -0.00026 -0.00002 0.00008 -0.00009 0.00005 110 2PY 0.00007 -0.00009 -0.00001 -0.00005 -0.00012 111 2PZ 0.00008 -0.00006 0.00005 -0.00005 -0.00016 112 3S 0.01531 0.00203 0.00026 -0.00025 0.00071 113 3PX -0.00270 -0.00056 -0.00130 0.00200 0.00014 114 3PY 0.00189 -0.00070 0.00017 -0.00048 0.00017 115 3PZ 0.00528 0.00056 -0.00038 0.00136 0.00096 116 4XX -0.00002 -0.00017 -0.00004 0.00006 -0.00004 117 4YY -0.00015 -0.00013 -0.00008 0.00009 -0.00011 118 4ZZ -0.00015 -0.00017 -0.00009 0.00008 -0.00002 119 4XY -0.00013 -0.00012 0.00004 0.00005 0.00001 120 4XZ 0.00008 0.00006 -0.00010 0.00006 0.00001 121 4YZ 0.00010 0.00005 0.00004 -0.00001 -0.00004 122 16 O 1S 0.00005 -0.00001 -0.00006 0.00007 0.00007 123 2S 0.00029 -0.00005 -0.00027 0.00030 0.00032 124 2PX 0.00003 0.00003 0.00004 -0.00004 -0.00003 125 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00001 126 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00002 127 3S -0.00243 0.00015 0.00146 -0.00188 -0.00180 128 3PX 0.00127 0.00005 -0.00048 0.00065 0.00037 129 3PY -0.00038 0.00009 0.00016 -0.00004 -0.00041 130 3PZ 0.00000 0.00021 -0.00025 0.00028 -0.00022 131 4XX -0.00004 -0.00003 -0.00012 0.00011 0.00017 132 4YY 0.00009 -0.00007 -0.00018 0.00021 0.00014 133 4ZZ 0.00018 0.00000 -0.00018 0.00019 0.00022 134 4XY 0.00010 0.00001 -0.00004 0.00003 0.00004 135 4XZ -0.00004 -0.00004 0.00003 -0.00002 0.00001 136 4YZ -0.00003 -0.00002 -0.00002 0.00001 -0.00003 137 17 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 138 2S 0.00003 0.00021 -0.00008 0.00000 -0.00013 139 2PX -0.00001 -0.00010 0.00000 0.00000 0.00009 140 2PY -0.00011 0.00002 0.00000 0.00002 0.00000 141 2PZ 0.00001 0.00007 0.00003 0.00000 -0.00011 142 3S -0.00013 -0.00094 0.00027 0.00000 0.00145 143 3PX 0.00012 0.00089 0.00008 0.00000 -0.00089 144 3PY 0.00033 -0.00004 0.00000 0.00011 0.00000 145 3PZ -0.00005 -0.00033 -0.00004 0.00000 0.00030 146 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 147 4YY 0.00001 0.00006 0.00002 0.00000 -0.00004 148 4ZZ 0.00001 0.00007 -0.00004 0.00000 -0.00005 149 4XY 0.00002 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00005 151 4YZ -0.00003 0.00000 0.00000 -0.00002 0.00000 152 18 C 1S 0.00146 -0.00178 0.00002 0.00001 0.00002 153 2S 0.00113 -0.00060 -0.00021 -0.00020 -0.00022 154 2PX 0.00024 -0.00009 0.00008 0.00009 0.00005 155 2PY 0.00010 0.00007 0.00001 -0.00005 0.00012 156 2PZ -0.00009 -0.00003 0.00005 0.00005 -0.00016 157 3S -0.01421 0.00606 0.00026 0.00025 0.00069 158 3PX 0.00245 -0.00126 -0.00130 -0.00200 0.00014 159 3PY 0.00201 0.00017 -0.00017 -0.00048 -0.00017 160 3PZ -0.00494 0.00195 -0.00038 -0.00136 0.00094 161 4XX -0.00002 -0.00017 -0.00004 -0.00006 -0.00004 162 4YY 0.00011 -0.00017 -0.00008 -0.00009 -0.00011 163 4ZZ 0.00010 -0.00020 -0.00009 -0.00008 -0.00002 164 4XY -0.00010 0.00015 -0.00004 0.00005 -0.00001 165 4XZ -0.00006 0.00007 -0.00010 -0.00006 0.00001 166 4YZ 0.00009 -0.00007 -0.00004 -0.00001 0.00004 167 19 H 1S 0.00002 0.00014 0.00003 0.00000 -0.00012 168 2S 0.00005 0.00033 -0.00011 0.00000 -0.00068 169 20 H 1S -0.00001 -0.00004 -0.00002 0.00000 0.00002 170 2S -0.00005 -0.00038 -0.00007 0.00000 0.00030 171 21 O 1S -0.00005 0.00000 -0.00006 -0.00007 0.00007 172 2S -0.00030 0.00003 -0.00027 -0.00030 0.00032 173 2PX -0.00002 0.00003 0.00004 0.00004 -0.00003 174 2PY -0.00001 -0.00001 0.00001 -0.00001 -0.00001 175 2PZ -0.00004 -0.00002 0.00003 0.00003 0.00002 176 3S 0.00239 -0.00051 0.00146 0.00188 -0.00179 177 3PX -0.00121 0.00039 -0.00048 -0.00065 0.00036 178 3PY -0.00039 0.00002 -0.00016 -0.00004 0.00041 179 3PZ 0.00006 0.00021 -0.00025 -0.00028 -0.00023 180 4XX 0.00003 -0.00004 -0.00012 -0.00011 0.00017 181 4YY -0.00011 -0.00004 -0.00018 -0.00021 0.00014 182 4ZZ -0.00018 0.00005 -0.00018 -0.00019 0.00022 183 4XY 0.00009 -0.00004 0.00004 0.00003 -0.00004 184 4XZ 0.00003 -0.00005 0.00003 0.00002 0.00001 185 4YZ -0.00002 0.00003 0.00002 0.00001 0.00003 186 22 H 1S 0.00020 -0.00011 -0.00013 -0.00024 0.00005 187 2S -0.00070 0.00014 -0.00008 -0.00027 0.00052 188 23 H 1S -0.00022 -0.00005 -0.00013 0.00024 0.00005 189 2S 0.00072 -0.00006 -0.00008 0.00027 0.00053 11 12 13 14 15 O O O O O Eigenvalues -- -10.18241 -1.08215 -0.99185 -0.86266 -0.75234 1 1 C 1S 0.00185 -0.00217 0.00092 -0.08388 0.04523 2 2S -0.00035 0.00601 -0.00428 0.15903 -0.08617 3 2PX -0.00012 0.00315 -0.00221 0.04277 0.00783 4 2PY -0.00004 -0.00090 -0.00152 -0.03797 0.02967 5 2PZ -0.00003 0.00074 -0.00042 0.02163 -0.01284 6 3S 0.00357 -0.00265 0.02106 0.09172 -0.06900 7 3PX 0.00161 -0.00386 0.01155 -0.00099 0.00071 8 3PY -0.00172 0.00058 -0.01212 -0.00003 0.00088 9 3PZ 0.00088 -0.00055 0.00279 -0.00067 -0.00292 10 4XX -0.00014 0.00025 -0.00017 0.00033 0.00306 11 4YY -0.00014 0.00027 -0.00004 0.00234 -0.00195 12 4ZZ -0.00007 0.00029 -0.00031 -0.00626 0.00286 13 4XY -0.00001 -0.00006 -0.00035 -0.00072 0.00076 14 4XZ 0.00008 0.00022 -0.00007 0.00513 -0.00275 15 4YZ -0.00007 0.00001 -0.00006 -0.00028 0.00082 16 2 C 1S -0.00184 -0.00217 -0.00091 -0.08387 0.04546 17 2S 0.00035 0.00601 0.00428 0.15902 -0.08662 18 2PX 0.00012 0.00315 0.00221 0.04277 0.00762 19 2PY -0.00004 0.00090 -0.00152 0.03797 -0.02938 20 2PZ 0.00003 0.00074 0.00042 0.02163 -0.01295 21 3S -0.00357 -0.00265 -0.02106 0.09171 -0.06930 22 3PX -0.00161 -0.00386 -0.01155 -0.00099 0.00071 23 3PY -0.00172 -0.00058 -0.01212 0.00003 -0.00082 24 3PZ -0.00088 -0.00055 -0.00279 -0.00067 -0.00293 25 4XX 0.00014 0.00025 0.00016 0.00033 0.00304 26 4YY 0.00014 0.00027 0.00004 0.00234 -0.00193 27 4ZZ 0.00007 0.00029 0.00031 -0.00626 0.00287 28 4XY -0.00001 0.00006 -0.00035 0.00072 -0.00074 29 4XZ -0.00008 0.00022 0.00007 0.00513 -0.00278 30 4YZ -0.00007 -0.00001 -0.00006 0.00028 -0.00081 31 3 C 1S 0.00707 -0.00929 -0.01050 -0.09067 0.00536 32 2S 0.00020 0.01628 0.01494 0.16419 -0.00873 33 2PX -0.00004 0.01093 0.01311 -0.00743 0.05700 34 2PY -0.00005 0.00466 0.00114 0.04479 -0.00535 35 2PZ -0.00021 -0.00323 -0.00425 -0.00515 -0.04825 36 3S -0.00129 0.00949 0.03472 0.14285 -0.01207 37 3PX 0.00040 0.00002 0.00938 -0.00203 0.00864 38 3PY 0.00062 0.00232 0.01385 0.02679 -0.00607 39 3PZ -0.00156 -0.00130 0.00322 -0.00195 -0.01421 40 4XX 0.00003 0.00230 0.00304 -0.00177 0.00322 41 4YY 0.00002 0.00001 -0.00044 0.00067 -0.00033 42 4ZZ 0.00013 -0.00004 -0.00053 -0.00148 -0.00203 43 4XY 0.00001 0.00095 0.00110 -0.00139 0.00465 44 4XZ 0.00001 -0.00131 -0.00131 0.00059 -0.00555 45 4YZ 0.00003 -0.00053 -0.00043 -0.00081 -0.00355 46 4 C 1S -0.69966 -0.00410 -0.00285 -0.06448 0.06288 47 2S -0.03588 0.00622 0.00453 0.12030 -0.11989 48 2PX -0.00001 0.00211 0.00221 -0.00394 0.01047 49 2PY -0.00005 0.00007 -0.00217 0.01692 -0.02257 50 2PZ 0.00025 -0.00344 -0.00253 -0.03761 -0.00442 51 3S 0.01872 0.00409 -0.00380 0.08160 -0.09671 52 3PX 0.00005 0.00195 0.00009 -0.00092 0.00162 53 3PY 0.00286 0.00159 0.00151 0.00078 -0.00624 54 3PZ -0.00150 -0.00250 0.00175 -0.00027 -0.00155 55 4XX 0.00598 0.00001 0.00040 -0.00215 0.00031 56 4YY 0.00595 -0.00024 -0.00047 0.00103 -0.00176 57 4ZZ 0.00609 0.00018 0.00012 0.00229 0.00278 58 4XY 0.00001 -0.00005 -0.00009 0.00002 -0.00003 59 4XZ 0.00002 -0.00048 -0.00055 0.00050 -0.00096 60 4YZ -0.00003 0.00018 0.00023 -0.00011 0.00116 61 5 C 1S 0.70498 -0.00410 0.00285 -0.06448 0.06261 62 2S 0.03615 0.00622 -0.00453 0.12031 -0.11937 63 2PX 0.00001 0.00211 -0.00221 -0.00394 0.01046 64 2PY -0.00005 -0.00007 -0.00217 -0.01692 0.02283 65 2PZ -0.00025 -0.00345 0.00253 -0.03761 -0.00464 66 3S -0.01880 0.00410 0.00380 0.08161 -0.09627 67 3PX -0.00005 0.00195 -0.00009 -0.00092 0.00162 68 3PY 0.00286 -0.00159 0.00151 -0.00078 0.00632 69 3PZ 0.00151 -0.00250 -0.00175 -0.00027 -0.00158 70 4XX -0.00603 0.00001 -0.00040 -0.00215 0.00031 71 4YY -0.00600 -0.00024 0.00047 0.00103 -0.00179 72 4ZZ -0.00614 0.00018 -0.00012 0.00229 0.00281 73 4XY 0.00001 0.00005 -0.00009 -0.00001 0.00003 74 4XZ -0.00002 -0.00048 0.00055 0.00050 -0.00096 75 4YZ -0.00003 -0.00018 0.00024 0.00011 -0.00118 76 6 C 1S -0.00713 -0.00930 0.01050 -0.09069 0.00476 77 2S -0.00020 0.01629 -0.01495 0.16422 -0.00757 78 2PX 0.00004 0.01094 -0.01311 -0.00742 0.05701 79 2PY -0.00005 -0.00466 0.00114 -0.04479 0.00535 80 2PZ 0.00021 -0.00323 0.00426 -0.00516 -0.04827 81 3S 0.00131 0.00949 -0.03472 0.14287 -0.01109 82 3PX -0.00040 0.00002 -0.00938 -0.00203 0.00861 83 3PY 0.00062 -0.00231 0.01385 -0.02679 0.00606 84 3PZ 0.00157 -0.00130 -0.00322 -0.00195 -0.01424 85 4XX -0.00003 0.00230 -0.00304 -0.00176 0.00321 86 4YY -0.00002 0.00001 0.00044 0.00067 -0.00033 87 4ZZ -0.00013 -0.00004 0.00053 -0.00148 -0.00203 88 4XY 0.00001 -0.00095 0.00110 0.00139 -0.00465 89 4XZ -0.00001 -0.00131 0.00131 0.00059 -0.00555 90 4YZ 0.00003 0.00053 -0.00043 0.00081 0.00355 91 7 H 1S 0.00011 0.00269 0.00433 0.03613 -0.00160 92 2S 0.00047 0.00214 0.00482 0.00905 -0.00169 93 8 H 1S -0.00009 0.00042 -0.00003 0.02921 -0.02387 94 2S -0.00068 -0.00139 -0.00477 -0.00059 -0.00483 95 9 H 1S 0.00009 0.00042 0.00003 0.02921 -0.02373 96 2S 0.00068 -0.00139 0.00477 -0.00059 -0.00480 97 10 H 1S -0.00011 0.00269 -0.00433 0.03614 -0.00122 98 2S -0.00047 0.00214 -0.00482 0.00904 -0.00161 99 11 H 1S 0.00021 0.00096 -0.00081 0.02847 -0.04017 100 2S 0.00185 0.00137 -0.00065 0.00089 -0.01018 101 12 H 1S 0.00024 0.00256 -0.00300 0.02732 -0.03466 102 2S 0.00198 0.00205 -0.00262 -0.00004 -0.00928 103 13 H 1S -0.00021 0.00096 0.00081 0.02847 -0.04034 104 2S -0.00184 0.00137 0.00065 0.00089 -0.01021 105 14 H 1S -0.00024 0.00256 0.00300 0.02732 -0.03482 106 2S -0.00197 0.00205 0.00262 -0.00004 -0.00930 107 15 C 1S 0.00002 -0.05305 -0.04542 -0.05738 -0.10436 108 2S 0.00055 0.09769 0.09332 0.11108 0.20743 109 2PX -0.00002 0.05820 0.06313 -0.05034 0.01781 110 2PY -0.00003 0.00749 -0.03485 0.01742 0.03409 111 2PZ 0.00020 0.02904 0.03087 0.01519 -0.01741 112 3S -0.00338 0.03691 -0.01259 0.06913 0.16420 113 3PX -0.00016 -0.00427 -0.01610 -0.00737 -0.00408 114 3PY -0.00090 0.00320 -0.01272 0.00447 0.01325 115 3PZ -0.00245 -0.00084 -0.02255 -0.00119 -0.00308 116 4XX 0.00008 0.00718 0.00933 -0.00179 -0.00526 117 4YY 0.00011 -0.00159 -0.00861 0.00116 0.00311 118 4ZZ 0.00008 -0.00274 -0.00075 -0.00115 -0.00366 119 4XY 0.00001 -0.00156 -0.00513 0.00074 -0.00162 120 4XZ 0.00001 0.00774 0.00811 -0.00458 0.00132 121 4YZ -0.00006 0.00011 -0.00185 0.00056 0.00130 122 16 O 1S -0.00001 -0.13097 -0.15110 0.02218 0.00805 123 2S -0.00007 0.28232 0.32921 -0.04953 -0.01898 124 2PX -0.00001 -0.02486 -0.03479 -0.03471 -0.11609 125 2PY 0.00005 0.08270 0.05556 -0.02054 -0.03967 126 2PZ 0.00002 0.00441 0.00030 -0.01506 -0.07690 127 3S 0.00092 0.29059 0.35901 -0.05751 -0.02153 128 3PX -0.00055 -0.01363 -0.03130 -0.01524 -0.05218 129 3PY -0.00005 0.04970 0.03362 -0.01136 -0.01886 130 3PZ -0.00007 0.00248 -0.00424 -0.00671 -0.03507 131 4XX 0.00007 0.00099 0.00276 0.00346 0.00603 132 4YY -0.00002 0.00591 -0.00184 -0.00249 -0.00599 133 4ZZ -0.00004 -0.00628 -0.00650 0.00065 -0.00042 134 4XY -0.00001 -0.00033 -0.00214 -0.00330 -0.00908 135 4XZ -0.00004 0.00609 0.00647 0.00013 0.00264 136 4YZ -0.00003 0.00363 0.00166 -0.00197 -0.00683 137 17 C 1S 0.00000 -0.08661 0.00000 0.03486 0.10034 138 2S 0.00000 0.16720 0.00000 -0.07090 -0.20761 139 2PX 0.00000 -0.06520 0.00000 0.00802 -0.01145 140 2PY -0.00005 0.00000 -0.13230 -0.00001 -0.00014 141 2PZ 0.00000 -0.05554 -0.00001 0.01563 0.00042 142 3S 0.00001 0.03288 0.00000 -0.03727 -0.15101 143 3PX 0.00000 0.01020 0.00000 -0.00368 -0.00399 144 3PY -0.00023 0.00000 -0.00861 0.00000 -0.00002 145 3PZ 0.00000 0.01304 0.00000 -0.00178 -0.00814 146 4XX 0.00000 -0.00083 0.00000 0.00217 0.00467 147 4YY 0.00000 0.00792 0.00000 -0.00250 -0.00212 148 4ZZ 0.00000 -0.00446 0.00000 0.00143 0.00348 149 4XY 0.00003 0.00000 0.01862 0.00000 0.00001 150 4XZ 0.00000 0.00849 0.00000 -0.00114 0.00254 151 4YZ 0.00002 0.00000 0.01690 0.00000 0.00001 152 18 C 1S -0.00002 -0.05305 0.04543 -0.05739 -0.10461 153 2S -0.00055 0.09769 -0.09332 0.11110 0.20790 154 2PX 0.00002 0.05820 -0.06313 -0.05036 0.01752 155 2PY -0.00003 -0.00750 -0.03485 -0.01741 -0.03385 156 2PZ -0.00020 0.02904 -0.03088 0.01519 -0.01732 157 3S 0.00339 0.03691 0.01259 0.06914 0.16463 158 3PX 0.00016 -0.00427 0.01610 -0.00737 -0.00413 159 3PY -0.00090 -0.00320 -0.01273 -0.00447 -0.01322 160 3PZ 0.00245 -0.00084 0.02255 -0.00119 -0.00305 161 4XX -0.00008 0.00718 -0.00933 -0.00179 -0.00525 162 4YY -0.00011 -0.00159 0.00861 0.00115 0.00308 163 4ZZ -0.00008 -0.00274 0.00075 -0.00115 -0.00365 164 4XY 0.00001 0.00156 -0.00513 -0.00075 0.00160 165 4XZ -0.00001 0.00774 -0.00811 -0.00458 0.00129 166 4YZ -0.00006 -0.00011 -0.00184 -0.00056 -0.00129 167 19 H 1S 0.00000 0.02675 0.00000 -0.01411 -0.06316 168 2S 0.00000 -0.00320 0.00000 0.00174 -0.01393 169 20 H 1S 0.00000 0.02592 0.00000 -0.01764 -0.06726 170 2S 0.00000 0.00182 0.00000 -0.00177 -0.01691 171 21 O 1S 0.00001 -0.13097 0.15110 0.02219 0.00818 172 2S 0.00007 0.28232 -0.32921 -0.04955 -0.01926 173 2PX 0.00001 -0.02487 0.03479 -0.03471 -0.11629 174 2PY 0.00005 -0.08270 0.05555 0.02055 0.03978 175 2PZ -0.00002 0.00440 -0.00029 -0.01506 -0.07697 176 3S -0.00093 0.29059 -0.35900 -0.05754 -0.02189 177 3PX 0.00056 -0.01363 0.03130 -0.01525 -0.05226 178 3PY -0.00005 -0.04970 0.03361 0.01137 0.01891 179 3PZ 0.00007 0.00247 0.00424 -0.00671 -0.03510 180 4XX -0.00007 0.00099 -0.00276 0.00346 0.00605 181 4YY 0.00002 0.00591 0.00184 -0.00250 -0.00600 182 4ZZ 0.00004 -0.00628 0.00650 0.00065 -0.00042 183 4XY -0.00001 0.00033 -0.00214 0.00330 0.00909 184 4XZ 0.00004 0.00609 -0.00647 0.00013 0.00264 185 4YZ -0.00003 -0.00363 0.00166 0.00197 0.00683 186 22 H 1S 0.00007 0.01519 -0.01735 0.02645 0.06730 187 2S 0.00091 0.00002 0.00339 0.00089 0.01591 188 23 H 1S -0.00007 0.01519 0.01735 0.02645 0.06714 189 2S -0.00090 0.00002 -0.00339 0.00089 0.01588 16 17 18 19 20 O O O O O Eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61847 -0.59221 1 1 C 1S -0.04819 -0.11340 0.04834 -0.00593 0.02809 2 2S 0.09352 0.21922 -0.09592 0.01083 -0.05598 3 2PX 0.04183 -0.00723 0.06563 -0.00555 0.06033 4 2PY 0.05982 -0.07842 0.05758 0.00780 0.09318 5 2PZ 0.02158 -0.01339 0.01382 0.01415 0.04108 6 3S 0.06025 0.16896 -0.09028 0.01662 -0.04983 7 3PX 0.00070 -0.00201 0.01764 0.00254 0.01769 8 3PY 0.01354 -0.00513 0.00523 0.00241 0.02065 9 3PZ 0.00026 -0.00422 0.00114 0.00650 0.01309 10 4XX 0.00507 -0.00427 0.00589 -0.00109 0.00413 11 4YY -0.00452 0.00536 -0.00346 -0.00053 -0.00169 12 4ZZ -0.00190 -0.01066 0.00294 0.00105 0.00293 13 4XY 0.00353 -0.00300 0.00215 -0.00056 0.00447 14 4XZ 0.00557 0.00307 -0.00125 0.00183 0.00246 15 4YZ 0.00187 -0.00120 0.00160 0.00113 0.00191 16 2 C 1S 0.04801 -0.11339 0.04833 0.00593 0.02799 17 2S -0.09318 0.21920 -0.09590 -0.01084 -0.05577 18 2PX -0.04186 -0.00723 0.06563 0.00557 0.06033 19 2PY 0.05994 0.07843 -0.05760 0.00781 -0.09333 20 2PZ -0.02152 -0.01339 0.01383 -0.01415 0.04107 21 3S -0.05998 0.16895 -0.09027 -0.01663 -0.04966 22 3PX -0.00070 -0.00201 0.01764 -0.00253 0.01768 23 3PY 0.01355 0.00513 -0.00524 0.00241 -0.02071 24 3PZ -0.00024 -0.00422 0.00114 -0.00650 0.01308 25 4XX -0.00508 -0.00427 0.00589 0.00109 0.00413 26 4YY 0.00453 0.00536 -0.00346 0.00053 -0.00170 27 4ZZ 0.00189 -0.01066 0.00294 -0.00105 0.00292 28 4XY 0.00353 0.00300 -0.00215 -0.00056 -0.00447 29 4XZ -0.00555 0.00307 -0.00125 -0.00183 0.00246 30 4YZ 0.00187 0.00121 -0.00160 0.00113 -0.00191 31 3 C 1S 0.12155 0.00581 -0.04700 0.00698 -0.08607 32 2S -0.23433 -0.01277 0.09377 -0.01402 0.17567 33 2PX 0.00086 -0.05472 0.03981 0.05801 -0.01222 34 2PY 0.00058 0.00765 0.00355 0.00152 -0.08340 35 2PZ 0.00204 -0.07218 -0.03953 -0.10272 0.00607 36 3S -0.20006 -0.00382 0.08989 -0.01053 0.17557 37 3PX 0.00599 -0.00767 0.00243 0.01588 -0.00001 38 3PY -0.00237 0.00747 0.00204 0.00185 -0.02833 39 3PZ 0.00441 -0.01396 -0.01116 -0.03413 0.00005 40 4XX 0.00247 0.00475 -0.00424 0.00544 -0.00468 41 4YY 0.00110 0.00071 0.00166 -0.00016 0.00342 42 4ZZ 0.00124 -0.00570 -0.00341 -0.00458 -0.00753 43 4XY 0.00026 -0.00533 0.00429 0.00186 -0.00091 44 4XZ -0.00001 0.00324 -0.00299 -0.00542 0.00108 45 4YZ 0.00006 -0.00632 -0.00248 -0.00353 0.00160 46 4 C 1S 0.05608 0.10449 0.03463 0.07898 0.03600 47 2S -0.10719 -0.19903 -0.06701 -0.15818 -0.07268 48 2PX 0.00312 -0.01209 0.01383 0.00897 -0.00914 49 2PY 0.05239 -0.03586 -0.02283 0.07876 -0.06595 50 2PZ 0.04293 -0.00998 -0.04349 -0.00835 -0.08110 51 3S -0.09100 -0.17727 -0.06890 -0.15191 -0.07258 52 3PX -0.00019 -0.00635 0.00638 0.00251 -0.00277 53 3PY 0.01558 -0.00654 -0.00550 0.02472 -0.02150 54 3PZ 0.00670 -0.00058 -0.01045 -0.00650 -0.02663 55 4XX -0.00009 0.00079 -0.00146 -0.00425 -0.00251 56 4YY 0.00673 -0.00314 -0.00148 0.00887 -0.00223 57 4ZZ -0.00613 0.00403 0.00491 -0.00028 0.00722 58 4XY -0.00021 0.00006 0.00022 -0.00070 0.00006 59 4XZ -0.00047 0.00137 -0.00013 -0.00052 0.00087 60 4YZ -0.00318 0.00170 0.00147 0.00197 0.00454 61 5 C 1S -0.05640 0.10448 0.03466 -0.07898 0.03590 62 2S 0.10780 -0.19901 -0.06708 0.15818 -0.07247 63 2PX -0.00316 -0.01208 0.01384 -0.00896 -0.00911 64 2PY 0.05228 0.03587 0.02280 0.07874 0.06606 65 2PZ -0.04290 -0.00999 -0.04348 0.00835 -0.08106 66 3S 0.09150 -0.17724 -0.06896 0.15190 -0.07236 67 3PX 0.00018 -0.00635 0.00638 -0.00251 -0.00275 68 3PY 0.01555 0.00655 0.00548 0.02471 0.02154 69 3PZ -0.00670 -0.00059 -0.01045 0.00651 -0.02661 70 4XX 0.00009 0.00079 -0.00146 0.00425 -0.00250 71 4YY -0.00672 -0.00314 -0.00148 -0.00887 -0.00224 72 4ZZ 0.00611 0.00403 0.00491 0.00028 0.00722 73 4XY -0.00021 -0.00006 -0.00022 -0.00070 -0.00006 74 4XZ 0.00047 0.00137 -0.00013 0.00052 0.00087 75 4YZ -0.00318 -0.00170 -0.00148 0.00197 -0.00454 76 6 C 1S -0.12157 0.00578 -0.04699 -0.00697 -0.08604 77 2S 0.23437 -0.01271 0.09375 0.01400 0.17561 78 2PX -0.00111 -0.05472 0.03984 -0.05800 -0.01210 79 2PY 0.00056 -0.00764 -0.00356 0.00148 0.08340 80 2PZ -0.00179 -0.07218 -0.03958 0.10272 0.00622 81 3S 0.20011 -0.00377 0.08986 0.01051 0.17551 82 3PX -0.00603 -0.00767 0.00244 -0.01588 0.00002 83 3PY -0.00239 -0.00746 -0.00204 0.00183 0.02833 84 3PZ -0.00434 -0.01396 -0.01117 0.03413 0.00009 85 4XX -0.00249 0.00475 -0.00424 -0.00544 -0.00468 86 4YY -0.00110 0.00071 0.00166 0.00016 0.00342 87 4ZZ -0.00123 -0.00570 -0.00341 0.00458 -0.00753 88 4XY 0.00028 0.00532 -0.00429 0.00186 0.00091 89 4XZ 0.00003 0.00324 -0.00299 0.00542 0.00108 90 4YZ 0.00004 0.00632 0.00248 -0.00352 -0.00161 91 7 H 1S -0.07730 -0.00547 0.03277 -0.00571 0.10610 92 2S -0.01784 0.00025 0.00990 -0.00193 0.04868 93 8 H 1S -0.02931 0.06290 -0.04526 -0.00606 -0.02594 94 2S -0.00580 0.01354 -0.01528 -0.00361 -0.00933 95 9 H 1S 0.02941 0.06291 -0.04527 0.00605 -0.02606 96 2S 0.00582 0.01355 -0.01528 0.00360 -0.00938 97 10 H 1S 0.07731 -0.00545 0.03275 0.00568 0.10608 98 2S 0.01785 0.00026 0.00989 0.00192 0.04867 99 11 H 1S 0.03509 -0.05968 -0.03573 0.07645 -0.03375 100 2S 0.00618 -0.01453 -0.01367 0.02893 -0.01489 101 12 H 1S 0.03457 -0.06649 -0.02299 0.07024 -0.03630 102 2S 0.00448 -0.01188 -0.00727 0.02788 -0.01468 103 13 H 1S -0.03489 -0.05969 -0.03570 -0.07645 -0.03385 104 2S -0.00612 -0.01453 -0.01366 -0.02893 -0.01493 105 14 H 1S -0.03438 -0.06650 -0.02297 -0.07023 -0.03641 106 2S -0.00443 -0.01188 -0.00726 -0.02788 -0.01472 107 15 C 1S 0.04920 0.01183 -0.03489 -0.08670 0.05230 108 2S -0.09562 -0.02335 0.06798 0.18243 -0.10833 109 2PX 0.05619 -0.00983 -0.13029 0.01028 -0.01770 110 2PY 0.04802 -0.00093 0.05575 -0.09176 -0.13804 111 2PZ -0.01846 -0.01891 -0.01790 -0.03079 0.08808 112 3S -0.08946 -0.02320 0.07714 0.16243 -0.10667 113 3PX 0.01145 -0.00339 -0.03427 -0.00721 0.00180 114 3PY 0.00601 -0.00028 0.01410 -0.02477 -0.04540 115 3PZ -0.00685 -0.00960 0.00150 -0.01956 0.02727 116 4XX -0.00124 0.00188 -0.00956 -0.00030 0.01144 117 4YY 0.00558 -0.00024 0.00296 -0.00999 -0.00461 118 4ZZ -0.00141 -0.00140 0.00102 0.00135 0.00091 119 4XY -0.00426 0.00018 0.00601 -0.00243 -0.00141 120 4XZ 0.00544 0.00073 -0.00856 0.00135 -0.00097 121 4YZ 0.00112 0.00009 0.00258 0.00327 -0.00527 122 16 O 1S -0.02482 -0.00418 0.05425 0.02184 -0.04105 123 2S 0.05569 0.00839 -0.12256 -0.05192 0.09513 124 2PX 0.04200 0.02907 0.09273 -0.14128 -0.01386 125 2PY 0.02003 0.01063 0.06020 -0.04559 -0.07351 126 2PZ 0.01590 0.00744 0.07693 -0.09935 0.01411 127 3S 0.07294 0.01694 -0.17580 -0.06198 0.13310 128 3PX 0.01600 0.01091 0.04337 -0.06692 -0.00150 129 3PY 0.00900 0.00658 0.02804 -0.01677 -0.03877 130 3PZ 0.00637 0.00161 0.03394 -0.04751 0.01117 131 4XX -0.00349 -0.00174 0.00053 0.00660 0.00099 132 4YY 0.00063 0.00118 0.00779 -0.00284 -0.00611 133 4ZZ -0.00083 -0.00062 0.00270 -0.00018 -0.00051 134 4XY 0.00156 0.00196 0.00497 -0.00520 0.00324 135 4XZ -0.00007 0.00052 -0.00013 0.00337 -0.00193 136 4YZ 0.00107 0.00079 0.00549 -0.00418 0.00165 137 17 C 1S -0.00025 -0.02072 -0.12139 -0.00002 0.04216 138 2S 0.00052 0.04278 0.25750 0.00005 -0.08875 139 2PX 0.00003 0.00630 0.07168 0.00002 -0.02175 140 2PY -0.05575 -0.00001 -0.00002 0.15584 -0.00003 141 2PZ 0.00000 -0.00912 0.06359 0.00003 -0.01677 142 3S 0.00038 0.03381 0.23670 0.00005 -0.08989 143 3PX 0.00001 0.00572 0.02413 0.00000 -0.00374 144 3PY -0.00728 0.00000 -0.00001 0.03930 -0.00001 145 3PZ 0.00002 0.00187 0.02855 0.00001 -0.00642 146 4XX -0.00001 -0.00161 0.00015 0.00000 -0.00273 147 4YY 0.00000 0.00073 -0.00980 0.00000 0.00876 148 4ZZ -0.00001 -0.00080 0.00031 0.00000 -0.00291 149 4XY 0.00454 0.00000 0.00000 -0.00993 0.00000 150 4XZ -0.00001 0.00009 -0.00696 0.00000 -0.00004 151 4YZ 0.00555 0.00000 0.00000 -0.01043 0.00000 152 18 C 1S -0.04868 0.01182 -0.03492 0.08666 0.05229 153 2S 0.09460 -0.02333 0.06803 -0.18236 -0.10830 154 2PX -0.05630 -0.00984 -0.13030 -0.01031 -0.01767 155 2PY 0.04820 0.00094 -0.05572 -0.09184 0.13804 156 2PZ 0.01856 -0.01891 -0.01791 0.03074 0.08811 157 3S 0.08865 -0.02319 0.07719 -0.16236 -0.10664 158 3PX -0.01143 -0.00339 -0.03427 0.00719 0.00181 159 3PY 0.00608 0.00028 -0.01409 -0.02480 0.04540 160 3PZ 0.00687 -0.00960 0.00148 0.01955 0.02729 161 4XX 0.00126 0.00188 -0.00956 0.00029 0.01144 162 4YY -0.00559 -0.00024 0.00296 0.00999 -0.00461 163 4ZZ 0.00143 -0.00140 0.00102 -0.00135 0.00091 164 4XY -0.00427 -0.00018 -0.00601 -0.00243 0.00141 165 4XZ -0.00544 0.00072 -0.00856 -0.00135 -0.00097 166 4YZ 0.00113 -0.00009 -0.00258 0.00326 0.00527 167 19 H 1S 0.00016 0.00756 0.11184 0.00003 -0.04301 168 2S 0.00004 -0.00558 0.03264 0.00001 -0.01832 169 20 H 1S 0.00017 0.01564 0.11429 0.00002 -0.04271 170 2S 0.00004 0.00256 0.03770 0.00001 -0.01680 171 21 O 1S 0.02478 -0.00417 0.05426 -0.02181 -0.04104 172 2S -0.05561 0.00838 -0.12257 0.05184 0.09511 173 2PX -0.04142 0.02906 0.09270 0.14131 -0.01393 174 2PY 0.01984 -0.01063 -0.06020 -0.04565 0.07353 175 2PZ -0.01550 0.00743 0.07690 0.09936 0.01409 176 3S -0.07285 0.01693 -0.17581 0.06187 0.13307 177 3PX -0.01574 0.01091 0.04336 0.06693 -0.00153 178 3PY 0.00891 -0.00658 -0.02804 -0.01680 0.03878 179 3PZ -0.00619 0.00161 0.03392 0.04752 0.01117 180 4XX 0.00346 -0.00173 0.00053 -0.00661 0.00099 181 4YY -0.00061 0.00118 0.00779 0.00285 -0.00611 182 4ZZ 0.00083 -0.00062 0.00270 0.00018 -0.00051 183 4XY 0.00152 -0.00196 -0.00497 -0.00520 -0.00323 184 4XZ 0.00005 0.00052 -0.00013 -0.00337 -0.00193 185 4YZ 0.00104 -0.00079 -0.00549 -0.00418 -0.00165 186 22 H 1S 0.03190 -0.00082 0.02669 -0.09269 -0.05623 187 2S 0.00701 -0.00154 0.00933 -0.03276 -0.02445 188 23 H 1S -0.03224 -0.00083 0.02666 0.09272 -0.05624 189 2S -0.00709 -0.00154 0.00933 0.03277 -0.02445 21 22 23 24 25 O O O O O Eigenvalues -- -0.58780 -0.52793 -0.50961 -0.49771 -0.48525 1 1 C 1S 0.08678 -0.00191 -0.01391 0.06735 -0.00310 2 2S -0.17603 0.00163 0.02932 -0.13733 0.00577 3 2PX -0.00257 -0.05359 -0.13280 0.08685 0.08800 4 2PY -0.11934 0.07981 0.02600 -0.09467 -0.14125 5 2PZ 0.00256 -0.03549 -0.09312 0.03271 0.02305 6 3S -0.15591 0.02328 0.03736 -0.14581 0.00524 7 3PX 0.00425 -0.01132 -0.04033 0.03027 0.03069 8 3PY -0.04639 0.02425 0.00919 -0.04288 -0.03658 9 3PZ 0.00537 -0.00921 -0.03190 0.00970 0.00552 10 4XX -0.00428 0.00097 0.00142 0.00026 -0.00261 11 4YY 0.00674 0.00071 0.00272 0.00552 -0.00005 12 4ZZ 0.00482 0.00031 -0.00228 0.00272 -0.00217 13 4XY 0.00271 0.00171 -0.00065 0.01124 -0.00116 14 4XZ -0.00613 -0.00015 -0.00019 -0.00435 -0.00274 15 4YZ 0.00165 0.00103 0.00016 0.00483 -0.00045 16 2 C 1S -0.08681 -0.00192 -0.01393 -0.06735 -0.00308 17 2S 0.17610 0.00164 0.02935 0.13732 0.00574 18 2PX 0.00248 -0.05360 -0.13282 -0.08680 0.08804 19 2PY -0.11923 -0.07981 -0.02601 -0.09461 0.14126 20 2PZ -0.00261 -0.03549 -0.09313 -0.03268 0.02307 21 3S 0.15597 0.02330 0.03740 0.14580 0.00521 22 3PX -0.00428 -0.01132 -0.04034 -0.03026 0.03070 23 3PY -0.04637 -0.02424 -0.00920 -0.04286 0.03659 24 3PZ -0.00539 -0.00921 -0.03191 -0.00969 0.00553 25 4XX 0.00427 0.00097 0.00142 -0.00026 -0.00261 26 4YY -0.00674 0.00071 0.00272 -0.00553 -0.00005 27 4ZZ -0.00483 0.00031 -0.00228 -0.00272 -0.00217 28 4XY 0.00272 -0.00171 0.00065 0.01124 0.00116 29 4XZ 0.00613 -0.00015 -0.00019 0.00435 -0.00274 30 4YZ 0.00165 -0.00103 -0.00016 0.00483 0.00045 31 3 C 1S -0.02366 -0.00274 0.00957 0.05893 0.01619 32 2S 0.04970 0.00780 -0.01406 -0.12501 -0.03872 33 2PX -0.10960 -0.02919 0.09260 -0.08852 0.04491 34 2PY -0.00299 -0.12715 -0.08298 0.04788 0.11451 35 2PZ -0.08945 -0.02650 -0.01335 0.02248 -0.03725 36 3S 0.04729 0.00121 -0.04781 -0.13721 -0.02718 37 3PX -0.03252 -0.00328 0.02377 -0.03182 0.03922 38 3PY -0.00437 -0.06438 -0.05308 0.03123 0.06624 39 3PZ -0.02758 -0.01192 -0.00294 0.01304 -0.00291 40 4XX 0.00344 -0.00053 0.00398 0.00730 0.00106 41 4YY 0.00153 0.00034 -0.00026 -0.00637 -0.00344 42 4ZZ -0.00692 0.00376 0.00048 0.00606 0.00079 43 4XY -0.00377 -0.00127 0.00437 -0.00285 -0.00370 44 4XZ 0.00581 -0.00225 0.00135 0.00425 -0.00175 45 4YZ -0.00313 0.00036 -0.00013 0.00046 -0.00111 46 4 C 1S 0.07199 -0.01422 0.00188 -0.03853 -0.00232 47 2S -0.14477 0.02898 -0.00574 0.07963 0.00649 48 2PX -0.02124 -0.03932 0.11800 -0.02363 0.03801 49 2PY 0.07237 -0.03946 -0.03776 -0.03635 0.06816 50 2PZ -0.02722 0.08525 0.04698 0.07492 -0.01060 51 3S -0.14909 0.03730 0.00122 0.08647 -0.01329 52 3PX -0.00958 -0.01949 0.05441 -0.00822 0.01058 53 3PY 0.02784 -0.01658 -0.00938 -0.01714 0.02868 54 3PZ -0.01399 0.03024 0.00742 0.03401 -0.00089 55 4XX -0.00468 0.00351 0.00414 0.00580 -0.00165 56 4YY 0.00820 0.00151 -0.00054 -0.00512 0.00055 57 4ZZ 0.00137 -0.00264 -0.00205 -0.00417 -0.00111 58 4XY 0.00169 0.00051 -0.00122 0.00164 -0.00118 59 4XZ 0.00191 -0.00046 0.00072 0.00011 0.00146 60 4YZ 0.00331 0.00223 0.00178 -0.00655 -0.00261 61 5 C 1S -0.07203 -0.01423 0.00190 0.03852 -0.00233 62 2S 0.14485 0.02899 -0.00578 -0.07962 0.00651 63 2PX 0.02126 -0.03931 0.11802 0.02359 0.03800 64 2PY 0.07230 0.03947 0.03773 -0.03638 -0.06815 65 2PZ 0.02732 0.08526 0.04696 -0.07493 -0.01058 66 3S 0.14917 0.03731 0.00119 -0.08647 -0.01328 67 3PX 0.00959 -0.01949 0.05442 0.00820 0.01058 68 3PY 0.02781 0.01658 0.00937 -0.01715 -0.02867 69 3PZ 0.01402 0.03024 0.00741 -0.03401 -0.00088 70 4XX 0.00469 0.00351 0.00414 -0.00581 -0.00165 71 4YY -0.00820 0.00151 -0.00053 0.00512 0.00055 72 4ZZ -0.00137 -0.00264 -0.00205 0.00417 -0.00111 73 4XY 0.00169 -0.00051 0.00122 0.00164 0.00118 74 4XZ -0.00191 -0.00046 0.00071 -0.00011 0.00146 75 4YZ 0.00331 -0.00223 -0.00178 -0.00655 0.00261 76 6 C 1S 0.02376 -0.00274 0.00955 -0.05892 0.01621 77 2S -0.04990 0.00779 -0.01402 0.12499 -0.03875 78 2PX 0.10963 -0.02919 0.09264 0.08852 0.04489 79 2PY -0.00310 0.12718 0.08298 0.04780 -0.11452 80 2PZ 0.08944 -0.02649 -0.01336 -0.02249 -0.03726 81 3S -0.04749 0.00121 -0.04778 0.13721 -0.02722 82 3PX 0.03252 -0.00327 0.02378 0.03182 0.03921 83 3PY -0.00441 0.06439 0.05309 0.03120 -0.06625 84 3PZ 0.02758 -0.01192 -0.00294 -0.01304 -0.00291 85 4XX -0.00344 -0.00053 0.00398 -0.00730 0.00106 86 4YY -0.00154 0.00034 -0.00025 0.00637 -0.00344 87 4ZZ 0.00692 0.00376 0.00048 -0.00606 0.00079 88 4XY -0.00378 0.00127 -0.00437 -0.00285 0.00370 89 4XZ -0.00581 -0.00225 0.00134 -0.00426 -0.00175 90 4YZ -0.00313 -0.00036 0.00013 0.00046 0.00111 91 7 H 1S 0.02237 0.06735 0.03432 -0.07905 -0.07773 92 2S 0.00846 0.03485 0.01618 -0.03652 -0.03870 93 8 H 1S 0.10299 0.04948 0.08933 0.13639 -0.08027 94 2S 0.04517 0.03325 0.05830 0.08352 -0.06144 95 9 H 1S -0.10295 0.04947 0.08930 -0.13643 -0.08023 96 2S -0.04515 0.03324 0.05828 -0.08355 -0.06142 97 10 H 1S -0.02249 0.06736 0.03434 0.07901 -0.07775 98 2S -0.00852 0.03485 0.01619 0.03649 -0.03870 99 11 H 1S 0.06660 0.05728 -0.02871 -0.07270 -0.03103 100 2S 0.02583 0.03325 -0.01079 -0.04264 -0.02397 101 12 H 1S 0.08124 0.01898 0.07393 -0.04727 0.00638 102 2S 0.03025 0.01074 0.05475 -0.02153 0.01480 103 13 H 1S -0.06656 0.05727 -0.02868 0.07271 -0.03104 104 2S -0.02581 0.03325 -0.01078 0.04264 -0.02398 105 14 H 1S -0.08120 0.01898 0.07395 0.04725 0.00637 106 2S -0.03023 0.01074 0.05476 0.02152 0.01479 107 15 C 1S 0.03673 -0.01145 -0.01173 -0.00549 0.00406 108 2S -0.07695 0.02552 0.02351 0.01247 -0.00644 109 2PX -0.04057 0.01145 -0.00079 0.13241 -0.06126 110 2PY 0.03938 -0.10770 -0.05844 -0.00201 -0.13223 111 2PZ -0.00798 -0.18011 0.07006 -0.03926 -0.01290 112 3S -0.07771 0.02852 0.04258 0.00942 -0.01657 113 3PX -0.01212 0.00702 -0.01233 0.04114 -0.02283 114 3PY 0.00976 -0.03911 -0.02242 -0.00307 -0.05531 115 3PZ -0.00271 -0.07427 0.04028 -0.01406 -0.01892 116 4XX 0.00213 -0.00271 -0.00452 0.00409 -0.00027 117 4YY 0.00453 0.00063 -0.00026 -0.00263 -0.00298 118 4ZZ -0.00191 0.00495 0.00339 -0.00218 0.00347 119 4XY 0.00402 -0.00024 -0.00063 -0.01093 -0.01190 120 4XZ -0.00154 -0.00251 0.00342 0.00769 -0.00303 121 4YZ 0.00029 -0.00137 -0.00232 0.00230 -0.00197 122 16 O 1S -0.01284 -0.00890 0.01126 -0.00526 -0.03923 123 2S 0.03019 0.01830 -0.02520 0.01138 0.08529 124 2PX 0.10715 0.06667 -0.12477 -0.12560 -0.00211 125 2PY 0.03177 -0.08474 -0.05530 -0.03914 -0.22853 126 2PZ 0.05820 -0.08948 0.08948 -0.12720 0.00598 127 3S 0.04172 0.03394 -0.04599 0.02463 0.15271 128 3PX 0.05086 0.03802 -0.06646 -0.06081 0.00230 129 3PY 0.01345 -0.04679 -0.03257 -0.01643 -0.13402 130 3PZ 0.02492 -0.04764 0.05484 -0.06571 0.00780 131 4XX -0.00403 0.00204 0.00464 0.00108 0.00653 132 4YY 0.00203 -0.00630 -0.00502 -0.00207 -0.01879 133 4ZZ 0.00015 0.00354 0.00361 -0.00028 0.00415 134 4XY 0.00384 0.00932 -0.00486 -0.00444 0.00762 135 4XZ -0.00069 0.00574 -0.00158 0.00234 0.00270 136 4YZ 0.00255 -0.00412 0.00727 -0.00490 0.00272 137 17 C 1S -0.00002 -0.01607 -0.01586 0.00000 0.00978 138 2S 0.00005 0.03547 0.03101 -0.00001 -0.02583 139 2PX 0.00001 0.18031 -0.05679 0.00003 0.15925 140 2PY -0.10935 0.00000 0.00002 0.14963 -0.00003 141 2PZ 0.00001 -0.02065 0.24130 -0.00002 0.14648 142 3S 0.00005 0.04068 0.04711 -0.00001 -0.00382 143 3PX 0.00000 0.07153 -0.03504 0.00001 0.05360 144 3PY -0.02785 0.00000 0.00001 0.05308 -0.00001 145 3PZ 0.00000 -0.01715 0.08873 -0.00001 0.04926 146 4XX 0.00000 -0.00031 0.00067 0.00000 -0.00173 147 4YY -0.00001 -0.00428 -0.00827 0.00000 -0.00012 148 4ZZ 0.00000 0.00185 0.00659 0.00000 0.00194 149 4XY 0.00562 0.00000 0.00000 -0.00706 0.00000 150 4XZ 0.00000 -0.00688 -0.00571 0.00000 -0.01320 151 4YZ 0.00762 0.00000 0.00000 -0.00604 0.00000 152 18 C 1S -0.03679 -0.01144 -0.01173 0.00550 0.00406 153 2S 0.07707 0.02551 0.02349 -0.01248 -0.00644 154 2PX 0.04060 0.01145 -0.00084 -0.13244 -0.06122 155 2PY 0.03922 0.10772 0.05843 -0.00198 0.13223 156 2PZ 0.00790 -0.18011 0.07009 0.03926 -0.01289 157 3S 0.07783 0.02850 0.04257 -0.00945 -0.01659 158 3PX 0.01212 0.00701 -0.01235 -0.04114 -0.02281 159 3PY 0.00970 0.03912 0.02241 -0.00306 0.05532 160 3PZ 0.00268 -0.07428 0.04029 0.01405 -0.01892 161 4XX -0.00215 -0.00271 -0.00452 -0.00409 -0.00027 162 4YY -0.00453 0.00063 -0.00026 0.00263 -0.00298 163 4ZZ 0.00191 0.00495 0.00339 0.00218 0.00346 164 4XY 0.00402 0.00024 0.00063 -0.01093 0.01190 165 4XZ 0.00154 -0.00251 0.00341 -0.00769 -0.00303 166 4YZ 0.00028 0.00137 0.00232 0.00230 0.00197 167 19 H 1S 0.00003 -0.00362 0.14258 -0.00002 0.05774 168 2S 0.00001 0.00363 0.09294 -0.00001 0.04822 169 20 H 1S 0.00002 0.10026 -0.03661 0.00001 0.05370 170 2S 0.00001 0.05527 -0.02030 0.00001 0.04373 171 21 O 1S 0.01289 -0.00890 0.01126 0.00524 -0.03924 172 2S -0.03030 0.01830 -0.02521 -0.01135 0.08529 173 2PX -0.10714 0.06668 -0.12472 0.12565 -0.00214 174 2PY 0.03170 0.08475 0.05528 -0.03912 0.22854 175 2PZ -0.05821 -0.08946 0.08954 0.12718 0.00597 176 3S -0.04188 0.03394 -0.04600 -0.02457 0.15272 177 3PX -0.05086 0.03803 -0.06643 0.06084 0.00229 178 3PY 0.01341 0.04680 0.03256 -0.01642 0.13402 179 3PZ -0.02493 -0.04764 0.05487 0.06570 0.00780 180 4XX 0.00403 0.00204 0.00464 -0.00108 0.00653 181 4YY -0.00203 -0.00631 -0.00501 0.00207 -0.01879 182 4ZZ -0.00014 0.00354 0.00360 0.00028 0.00414 183 4XY 0.00385 -0.00932 0.00486 -0.00445 -0.00762 184 4XZ 0.00069 0.00574 -0.00158 -0.00234 0.00270 185 4YZ 0.00255 0.00411 -0.00727 -0.00490 -0.00272 186 22 H 1S 0.03111 0.11311 -0.00974 -0.02153 0.02849 187 2S 0.01193 0.06720 -0.00141 -0.01542 0.01613 188 23 H 1S -0.03105 0.11311 -0.00972 0.02153 0.02849 189 2S -0.01190 0.06720 -0.00140 0.01542 0.01614 26 27 28 29 30 O O O O O Eigenvalues -- -0.44841 -0.43791 -0.43325 -0.40530 -0.40504 1 1 C 1S 0.00046 -0.00553 0.00300 0.01830 0.02417 2 2S -0.00184 0.01068 -0.00470 -0.04217 -0.04748 3 2PX 0.06904 0.00738 -0.11654 -0.08764 0.03025 4 2PY 0.00754 0.00197 0.00461 0.24199 -0.01922 5 2PZ 0.08196 -0.01947 0.02959 -0.06801 0.03659 6 3S 0.01074 0.01978 -0.01993 -0.03687 -0.11688 7 3PX 0.02644 -0.00128 -0.05429 -0.02849 -0.00905 8 3PY 0.00399 -0.01056 -0.00175 0.07208 0.01530 9 3PZ 0.03810 -0.01496 0.01904 -0.02572 0.00609 10 4XX -0.00265 0.00172 -0.00205 0.01081 -0.00531 11 4YY -0.00067 -0.00257 0.00009 -0.00627 0.00535 12 4ZZ 0.00220 -0.00135 0.00385 0.00285 0.00225 13 4XY 0.00156 -0.00080 -0.00014 -0.00350 0.00625 14 4XZ 0.00050 -0.00178 0.00362 0.00389 -0.00223 15 4YZ -0.00057 -0.00221 -0.00253 -0.00184 0.00483 16 2 C 1S 0.00045 0.00553 0.00301 0.01858 -0.02396 17 2S -0.00183 -0.01068 -0.00472 -0.04271 0.04699 18 2PX 0.06904 -0.00722 -0.11655 -0.08734 -0.03124 19 2PY -0.00755 0.00196 -0.00460 -0.24174 -0.02206 20 2PZ 0.08195 0.01943 0.02962 -0.06761 -0.03733 21 3S 0.01076 -0.01975 -0.01995 -0.03820 0.11645 22 3PX 0.02644 0.00135 -0.05429 -0.02861 0.00873 23 3PY -0.00400 -0.01057 0.00175 -0.07225 0.01445 24 3PZ 0.03810 0.01494 0.01906 -0.02566 -0.00637 25 4XX -0.00265 -0.00171 -0.00206 0.01075 0.00543 26 4YY -0.00067 0.00257 0.00009 -0.00621 -0.00543 27 4ZZ 0.00220 0.00134 0.00385 0.00288 -0.00222 28 4XY -0.00156 -0.00080 0.00014 0.00343 0.00628 29 4XZ 0.00050 0.00177 0.00362 0.00387 0.00228 30 4YZ 0.00057 -0.00222 0.00252 0.00178 0.00485 31 3 C 1S 0.00533 -0.02501 -0.00263 0.00535 0.00531 32 2S -0.00719 0.05341 0.00421 -0.00965 -0.00325 33 2PX -0.11285 -0.02038 0.02055 0.03097 0.13009 34 2PY -0.00940 -0.06787 0.01700 0.08489 0.19156 35 2PZ 0.00006 0.08169 0.14150 -0.06318 -0.03672 36 3S -0.03397 0.06858 0.01735 -0.02232 -0.04062 37 3PX -0.04329 0.00344 0.00107 -0.00003 0.07186 38 3PY -0.01909 -0.02683 0.01808 0.03050 0.04365 39 3PZ 0.00682 0.04516 0.05056 -0.03080 -0.01218 40 4XX 0.00163 -0.00064 0.00136 0.00306 0.00926 41 4YY 0.00023 0.00645 -0.00056 -0.00580 -0.01195 42 4ZZ -0.00001 -0.00795 -0.00181 0.00051 0.00289 43 4XY -0.00576 0.00019 0.00162 0.00724 0.00387 44 4XZ -0.00292 0.00391 -0.00179 -0.00349 0.00150 45 4YZ -0.00021 0.00265 0.00666 0.00331 -0.00163 46 4 C 1S 0.00676 0.02384 0.00000 -0.00811 -0.00896 47 2S -0.01463 -0.04799 0.00005 0.01992 0.01320 48 2PX -0.19620 -0.00119 -0.06309 -0.12266 0.12472 49 2PY -0.01737 0.01898 0.00657 0.15769 0.01123 50 2PZ 0.03097 -0.08481 -0.14669 -0.01784 -0.02693 51 3S -0.02379 -0.07545 0.00429 0.01769 0.06436 52 3PX -0.08900 0.00356 -0.02855 -0.04842 0.06344 53 3PY 0.00076 0.01078 0.00071 0.07034 0.03594 54 3PZ 0.00381 -0.03429 -0.06411 -0.01446 -0.02341 55 4XX 0.00150 -0.00441 -0.00600 -0.00534 0.00067 56 4YY -0.00120 0.00372 -0.00022 0.00388 -0.00427 57 4ZZ 0.00033 0.00231 0.00303 -0.00049 0.00227 58 4XY 0.00238 0.00023 0.00061 0.00137 -0.00880 59 4XZ -0.00525 0.00058 -0.00238 -0.00781 0.00167 60 4YZ 0.00023 0.00687 0.00039 -0.00182 -0.00161 61 5 C 1S 0.00677 -0.02384 -0.00003 -0.00821 0.00886 62 2S -0.01464 0.04799 0.00011 0.02007 -0.01296 63 2PX -0.19620 0.00126 -0.06308 -0.12128 -0.12598 64 2PY 0.01739 0.01895 -0.00653 -0.15779 0.00934 65 2PZ 0.03096 0.08502 -0.14658 -0.01816 0.02661 66 3S -0.02381 0.07545 0.00439 0.01842 -0.06412 67 3PX -0.08900 -0.00353 -0.02855 -0.04771 -0.06392 68 3PY -0.00074 0.01077 -0.00069 -0.07074 0.03510 69 3PZ 0.00381 0.03439 -0.06406 -0.01473 0.02319 70 4XX 0.00150 0.00442 -0.00600 -0.00534 -0.00074 71 4YY -0.00120 -0.00372 -0.00023 0.00383 0.00432 72 4ZZ 0.00033 -0.00232 0.00303 -0.00046 -0.00227 73 4XY -0.00238 0.00023 -0.00061 -0.00127 -0.00881 74 4XZ -0.00525 -0.00058 -0.00238 -0.00779 -0.00175 75 4YZ -0.00023 0.00687 -0.00038 0.00184 -0.00159 76 6 C 1S 0.00532 0.02502 -0.00260 0.00541 -0.00525 77 2S -0.00719 -0.05342 0.00414 -0.00968 0.00315 78 2PX -0.11285 0.02034 0.02058 0.03242 -0.12979 79 2PY 0.00946 -0.06785 -0.01710 -0.08710 0.19057 80 2PZ 0.00007 -0.08192 0.14139 -0.06360 0.03607 81 3S -0.03396 -0.06862 0.01726 -0.02278 0.04039 82 3PX -0.04330 -0.00345 0.00106 0.00078 -0.07188 83 3PY 0.01911 -0.02681 -0.01812 -0.03101 0.04329 84 3PZ 0.00683 -0.04525 0.05050 -0.03094 0.01184 85 4XX 0.00163 0.00064 0.00136 0.00316 -0.00923 86 4YY 0.00023 -0.00645 -0.00057 -0.00593 0.01188 87 4ZZ -0.00001 0.00795 -0.00180 0.00055 -0.00289 88 4XY 0.00576 0.00019 -0.00162 -0.00728 0.00379 89 4XZ -0.00292 -0.00391 -0.00179 -0.00347 -0.00153 90 4YZ 0.00021 0.00265 -0.00666 -0.00329 -0.00167 91 7 H 1S 0.00214 0.06611 -0.00935 -0.06008 -0.13120 92 2S -0.00145 0.04765 -0.00406 -0.04729 -0.12244 93 8 H 1S -0.04574 -0.00750 0.04367 0.12429 0.06249 94 2S -0.03419 -0.00482 0.03477 0.11778 0.05574 95 9 H 1S -0.04575 0.00744 0.04369 0.12498 -0.06104 96 2S -0.03420 0.00478 0.03478 0.11840 -0.05438 97 10 H 1S 0.00217 -0.06611 -0.00944 -0.06159 0.13050 98 2S -0.00142 -0.04765 -0.00412 -0.04870 0.12189 99 11 H 1S 0.09539 0.05285 -0.01726 0.02853 0.06380 100 2S 0.07445 0.03263 -0.01321 0.03045 0.04815 101 12 H 1S -0.08074 0.04803 -0.07119 -0.09630 -0.06853 102 2S -0.03924 0.03046 -0.05988 -0.07794 -0.06067 103 13 H 1S 0.09540 -0.05282 -0.01733 0.02925 -0.06360 104 2S 0.07446 -0.03261 -0.01325 0.03099 -0.04791 105 14 H 1S -0.08074 -0.04794 -0.07125 -0.09705 0.06745 106 2S -0.03924 -0.03039 -0.05992 -0.07861 0.05980 107 15 C 1S -0.00335 0.04255 -0.01431 -0.00860 -0.02425 108 2S 0.00771 -0.08889 0.03362 0.01747 0.05153 109 2PX 0.07891 0.12517 0.13127 -0.12561 -0.09268 110 2PY -0.01227 0.03973 0.02007 0.02165 -0.00062 111 2PZ -0.05481 0.19669 0.08924 0.04309 0.15722 112 3S 0.01256 -0.12355 0.03964 0.03530 0.09534 113 3PX 0.01623 0.05512 0.06767 -0.05448 -0.04824 114 3PY -0.00634 0.00668 0.00391 0.00416 0.03863 115 3PZ -0.02221 0.07193 0.04189 0.03272 0.06251 116 4XX -0.00018 0.01163 0.00106 -0.00379 -0.00091 117 4YY -0.00008 0.00458 0.00097 0.00176 -0.00616 118 4ZZ 0.00208 -0.00940 -0.00370 -0.00033 0.00174 119 4XY -0.00097 -0.00950 -0.00402 -0.00352 0.00402 120 4XZ 0.00687 0.00719 0.00007 -0.00342 -0.00051 121 4YZ -0.00030 -0.01557 -0.00178 0.00067 -0.00702 122 16 O 1S 0.00563 -0.01441 0.02061 -0.02308 0.01416 123 2S -0.01343 0.03290 -0.04498 0.05096 -0.03300 124 2PX -0.11776 -0.20748 -0.13519 0.06672 -0.08307 125 2PY -0.01240 -0.05802 -0.03943 -0.08536 0.05009 126 2PZ 0.05091 -0.05571 -0.12884 0.08911 0.15691 127 3S -0.01669 0.06488 -0.09521 0.09736 -0.05062 128 3PX -0.06867 -0.10959 -0.06677 0.04252 -0.06310 129 3PY -0.00128 -0.02794 -0.01687 -0.05574 0.02897 130 3PZ 0.03081 -0.01963 -0.07106 0.05437 0.09992 131 4XX -0.00166 0.00292 0.00949 0.00063 0.00430 132 4YY -0.00120 -0.00269 -0.00216 -0.00604 0.00035 133 4ZZ 0.00395 -0.00445 0.00010 -0.00022 -0.00256 134 4XY -0.00691 -0.00695 -0.00361 0.00360 -0.00466 135 4XZ 0.00180 -0.00388 0.00299 -0.00132 -0.00496 136 4YZ 0.00558 -0.00214 -0.00623 0.00426 0.00593 137 17 C 1S -0.01518 0.00002 -0.02136 0.01401 0.00008 138 2S 0.03023 -0.00003 0.04540 -0.02964 -0.00017 139 2PX -0.13695 -0.00018 0.26600 -0.01345 -0.00011 140 2PY -0.00002 0.17908 0.00012 0.00027 -0.05063 141 2PZ 0.27146 -0.00003 0.06267 0.00038 0.00001 142 3S 0.04723 -0.00004 0.05344 -0.03370 -0.00019 143 3PX -0.05177 -0.00007 0.10823 0.00446 0.00001 144 3PY -0.00001 0.07845 0.00005 0.00010 -0.01907 145 3PZ 0.11500 -0.00001 0.02682 0.01072 0.00006 146 4XX -0.00562 -0.00001 0.01919 -0.00523 -0.00003 147 4YY -0.00823 0.00002 -0.02543 0.01283 0.00007 148 4ZZ 0.01198 -0.00001 0.00681 -0.00642 -0.00003 149 4XY 0.00000 -0.00305 0.00000 -0.00006 0.00996 150 4XZ -0.00018 0.00000 -0.00606 -0.00308 -0.00002 151 4YZ 0.00000 -0.01062 -0.00001 0.00003 -0.00536 152 18 C 1S -0.00335 -0.04253 -0.01437 -0.00887 0.02416 153 2S 0.00770 0.08884 0.03375 0.01804 -0.05136 154 2PX 0.07893 -0.12535 0.13110 -0.12663 0.09130 155 2PY 0.01228 0.03978 -0.02002 -0.02166 -0.00083 156 2PZ -0.05483 -0.19679 0.08896 0.04489 -0.15683 157 3S 0.01256 0.12349 0.03982 0.03637 -0.09496 158 3PX 0.01623 -0.05521 0.06760 -0.05501 0.04765 159 3PY 0.00635 0.00669 -0.00391 -0.00461 0.03859 160 3PZ -0.02221 -0.07198 0.04180 0.03343 -0.06217 161 4XX -0.00018 -0.01163 0.00105 -0.00380 0.00087 162 4YY -0.00008 -0.00458 0.00096 0.00169 0.00618 163 4ZZ 0.00208 0.00940 -0.00369 -0.00031 -0.00174 164 4XY 0.00097 -0.00951 0.00401 0.00347 0.00405 165 4XZ 0.00687 -0.00719 0.00006 -0.00342 0.00047 166 4YZ 0.00030 -0.01558 0.00176 -0.00059 -0.00703 167 19 H 1S 0.16729 -0.00003 0.04111 -0.02665 -0.00014 168 2S 0.10416 -0.00001 0.01983 -0.03099 -0.00016 169 20 H 1S -0.09216 -0.00012 0.17279 -0.02619 -0.00017 170 2S -0.07313 -0.00009 0.12738 -0.01855 -0.00012 171 21 O 1S 0.00563 0.01438 0.02063 -0.02292 -0.01442 172 2S -0.01342 -0.03284 -0.04503 0.05060 0.03357 173 2PX -0.11775 0.20766 -0.13490 0.06576 0.08384 174 2PY 0.01240 -0.05808 0.03936 0.08478 0.05105 175 2PZ 0.05089 0.05588 -0.12876 0.09086 -0.15591 176 3S -0.01668 -0.06474 -0.09531 0.09680 0.05169 177 3PX -0.06867 0.10967 -0.06662 0.04179 0.06359 178 3PY 0.00129 -0.02797 0.01684 0.05540 0.02960 179 3PZ 0.03080 0.01972 -0.07103 0.05549 -0.09931 180 4XX -0.00166 -0.00294 0.00948 0.00068 -0.00430 181 4YY -0.00120 0.00269 -0.00216 -0.00603 -0.00042 182 4ZZ 0.00395 0.00445 0.00010 -0.00025 0.00257 183 4XY 0.00691 -0.00695 0.00360 -0.00354 -0.00470 184 4XZ 0.00180 0.00387 0.00299 -0.00137 0.00495 185 4YZ -0.00558 -0.00215 0.00623 -0.00432 0.00588 186 22 H 1S 0.03379 0.16402 -0.04250 -0.01801 0.06134 187 2S 0.02153 0.11993 -0.03522 -0.00777 0.05593 188 23 H 1S 0.03378 -0.16397 -0.04273 -0.01730 -0.06149 189 2S 0.02153 -0.11989 -0.03539 -0.00712 -0.05596 31 32 33 34 35 O O O O O Eigenvalues -- -0.39498 -0.38606 -0.37600 -0.35190 -0.33603 1 1 C 1S -0.00293 0.00775 0.00916 -0.00049 -0.00817 2 2S 0.00635 -0.01829 -0.02116 0.00344 0.01270 3 2PX 0.00745 -0.15583 -0.15884 -0.00962 0.03949 4 2PY -0.12247 0.01341 -0.19357 -0.10833 0.00341 5 2PZ -0.06046 -0.10289 -0.03410 -0.04760 0.01615 6 3S 0.00438 -0.05430 -0.03727 -0.01803 0.06572 7 3PX 0.00304 -0.04371 -0.07156 -0.01184 0.03957 8 3PY -0.04005 0.03822 -0.07467 -0.04376 -0.00824 9 3PZ -0.02922 -0.03643 -0.01185 -0.02531 0.01334 10 4XX -0.00104 -0.00148 -0.00509 -0.00328 0.00146 11 4YY 0.00248 0.00776 0.00249 0.00302 -0.00262 12 4ZZ -0.00364 -0.00285 0.00209 -0.00099 -0.00096 13 4XY 0.00030 -0.01039 0.00102 0.00190 0.00220 14 4XZ -0.00482 -0.00268 -0.00215 -0.00291 0.00126 15 4YZ 0.00201 -0.00704 -0.00048 0.00046 0.00107 16 2 C 1S -0.00295 -0.00774 0.00916 -0.00049 0.00817 17 2S 0.00637 0.01828 -0.02116 0.00343 -0.01270 18 2PX 0.00745 0.15579 -0.15885 -0.00962 -0.03950 19 2PY 0.12246 0.01339 0.19359 0.10833 0.00343 20 2PZ -0.06048 0.10286 -0.03410 -0.04760 -0.01615 21 3S 0.00445 0.05428 -0.03726 -0.01804 -0.06572 22 3PX 0.00305 0.04369 -0.07155 -0.01184 -0.03958 23 3PY 0.04006 0.03821 0.07468 0.04376 -0.00823 24 3PZ -0.02923 0.03643 -0.01184 -0.02531 -0.01334 25 4XX -0.00104 0.00148 -0.00509 -0.00328 -0.00146 26 4YY 0.00248 -0.00775 0.00249 0.00302 0.00262 27 4ZZ -0.00364 0.00285 0.00209 -0.00099 0.00096 28 4XY -0.00029 -0.01039 -0.00102 -0.00190 0.00220 29 4XZ -0.00482 0.00268 -0.00215 -0.00291 -0.00126 30 4YZ -0.00201 -0.00704 0.00048 -0.00046 0.00107 31 3 C 1S 0.00443 -0.02480 -0.00006 -0.00270 0.00977 32 2S -0.00907 0.06001 -0.00117 0.00468 -0.02204 33 2PX 0.10856 -0.11485 0.14364 0.09070 0.01182 34 2PY -0.03440 0.24379 -0.02941 -0.07007 -0.07363 35 2PZ -0.08841 0.02960 0.16423 -0.07910 -0.00489 36 3S -0.01820 0.07660 -0.00295 0.01749 -0.03265 37 3PX 0.04380 -0.06578 0.06468 0.03749 -0.02839 38 3PY -0.01318 0.07822 -0.01071 -0.03538 -0.03580 39 3PZ -0.02103 0.01571 0.07043 -0.06564 -0.00046 40 4XX 0.00178 0.00355 -0.00703 -0.00057 0.00089 41 4YY 0.00133 -0.01184 0.00188 0.00560 0.00371 42 4ZZ -0.00134 0.00438 0.00534 -0.00356 -0.00224 43 4XY 0.00235 -0.00442 0.00164 -0.00278 0.00115 44 4XZ -0.00597 -0.00082 -0.00858 -0.00482 -0.00401 45 4YZ -0.00847 -0.00038 0.00322 0.00599 0.00027 46 4 C 1S 0.01172 -0.00887 -0.00452 -0.01270 0.00464 47 2S -0.02413 0.01639 0.00884 0.02562 -0.01172 48 2PX -0.13363 -0.13738 -0.08414 -0.03900 -0.12551 49 2PY -0.11822 0.01535 -0.09111 0.25825 -0.00139 50 2PZ 0.16554 -0.09916 -0.13577 0.00309 0.04312 51 3S -0.04537 0.05487 0.01756 0.06207 -0.00908 52 3PX -0.05915 -0.06550 -0.04419 -0.01996 -0.04687 53 3PY -0.05115 0.03090 -0.04551 0.11832 -0.00206 54 3PZ 0.08334 -0.03901 -0.07064 -0.00267 0.01651 55 4XX 0.00767 -0.00369 -0.00392 -0.00766 0.00051 56 4YY -0.00344 -0.00508 -0.00162 0.00901 0.00152 57 4ZZ 0.00079 0.00684 0.00349 -0.00527 -0.00145 58 4XY 0.00062 0.00904 0.00003 -0.00010 0.00841 59 4XZ -0.01161 -0.00200 -0.00638 -0.00446 -0.00727 60 4YZ 0.00003 0.00215 0.00125 0.00196 -0.00150 61 5 C 1S 0.01173 0.00886 -0.00452 -0.01270 -0.00464 62 2S -0.02414 -0.01638 0.00885 0.02563 0.01172 63 2PX -0.13373 0.13734 -0.08417 -0.03909 0.12551 64 2PY 0.11823 0.01529 0.09113 -0.25825 -0.00143 65 2PZ 0.16556 0.09915 -0.13575 0.00307 -0.04312 66 3S -0.04542 -0.05486 0.01756 0.06208 0.00909 67 3PX -0.05920 0.06549 -0.04420 -0.02000 0.04687 68 3PY 0.05118 0.03088 0.04552 -0.11832 -0.00208 69 3PZ 0.08335 0.03900 -0.07063 -0.00268 -0.01652 70 4XX 0.00767 0.00369 -0.00392 -0.00766 -0.00051 71 4YY -0.00343 0.00508 -0.00162 0.00901 -0.00152 72 4ZZ 0.00079 -0.00684 0.00349 -0.00527 0.00145 73 4XY -0.00063 0.00904 -0.00003 0.00010 0.00841 74 4XZ -0.01162 0.00200 -0.00638 -0.00446 0.00727 75 4YZ -0.00003 0.00215 -0.00125 -0.00196 -0.00150 76 6 C 1S 0.00443 0.02480 -0.00006 -0.00270 -0.00977 77 2S -0.00906 -0.06002 -0.00117 0.00468 0.02204 78 2PX 0.10847 0.11492 0.14361 0.09071 -0.01182 79 2PY 0.03451 0.24377 0.02937 0.07003 -0.07362 80 2PZ -0.08837 -0.02959 0.16421 -0.07910 0.00488 81 3S -0.01818 -0.07660 -0.00295 0.01749 0.03265 82 3PX 0.04374 0.06581 0.06466 0.03748 0.02839 83 3PY 0.01321 0.07822 0.01069 0.03537 -0.03580 84 3PZ -0.02101 -0.01571 0.07042 -0.06564 0.00045 85 4XX 0.00177 -0.00355 -0.00703 -0.00057 -0.00089 86 4YY 0.00133 0.01184 0.00187 0.00560 -0.00371 87 4ZZ -0.00134 -0.00438 0.00534 -0.00356 0.00224 88 4XY -0.00235 -0.00441 -0.00164 0.00279 0.00115 89 4XZ -0.00597 0.00081 -0.00858 -0.00482 0.00400 90 4YZ 0.00847 -0.00039 -0.00322 -0.00599 0.00027 91 7 H 1S 0.01704 -0.13437 0.01669 0.05252 0.04040 92 2S 0.01635 -0.13897 0.01503 0.03883 0.03358 93 8 H 1S -0.03197 -0.10274 -0.00074 -0.02687 0.01576 94 2S -0.03226 -0.09813 -0.00295 -0.02973 0.01319 95 9 H 1S -0.03201 0.10276 -0.00076 -0.02687 -0.01577 96 2S -0.03229 0.09815 -0.00297 -0.02974 -0.01320 97 10 H 1S 0.01711 0.13436 0.01668 0.05249 -0.04039 98 2S 0.01642 0.13896 0.01502 0.03879 -0.03357 99 11 H 1S 0.13926 -0.04097 0.02345 -0.02830 -0.08349 100 2S 0.12381 -0.02961 0.02025 -0.03238 -0.08800 101 12 H 1S -0.01477 0.09824 -0.05974 -0.07602 0.06793 102 2S -0.01315 0.08921 -0.04901 -0.08226 0.07218 103 13 H 1S 0.13920 0.04098 0.02342 -0.02834 0.08348 104 2S 0.12377 0.02962 0.02023 -0.03242 0.08799 105 14 H 1S -0.01470 -0.09827 -0.05972 -0.07598 -0.06794 106 2S -0.01309 -0.08924 -0.04900 -0.08222 -0.07219 107 15 C 1S -0.01768 -0.00737 -0.00525 0.00792 -0.02963 108 2S 0.03808 0.00978 0.00925 -0.01704 0.06292 109 2PX -0.07225 0.01001 -0.09502 0.01592 0.07537 110 2PY 0.02204 0.02562 -0.02016 -0.23416 0.00776 111 2PZ 0.17619 0.01162 -0.08730 0.02041 0.04094 112 3S 0.06384 0.07004 0.01686 -0.04371 0.12012 113 3PX -0.04742 -0.00274 -0.03487 0.01046 -0.02228 114 3PY 0.00126 0.03885 -0.00952 -0.09428 0.03995 115 3PZ 0.07402 0.00487 -0.03610 0.01507 0.01512 116 4XX 0.00181 0.00808 -0.01365 0.00707 0.00275 117 4YY 0.00275 -0.00639 0.00153 -0.00967 -0.00730 118 4ZZ -0.01013 -0.00178 0.01163 0.00432 0.00213 119 4XY 0.00003 -0.00379 0.00201 0.00663 0.00516 120 4XZ 0.00032 -0.00138 -0.00569 0.00342 0.00839 121 4YZ -0.00201 0.00178 0.00014 0.00202 0.00084 122 16 O 1S 0.00141 -0.00417 -0.00727 0.02961 0.03473 123 2S -0.00592 0.01120 0.01658 -0.05707 -0.06980 124 2PX -0.04270 -0.00960 0.12423 -0.08520 -0.13696 125 2PY -0.01438 0.02972 -0.01050 0.16095 0.35732 126 2PZ 0.02610 -0.06342 0.11101 -0.02860 0.07936 127 3S 0.00461 0.01749 0.02814 -0.14757 -0.13328 128 3PX -0.02690 0.00064 0.07232 -0.05614 -0.09849 129 3PY -0.00322 0.02020 -0.01668 0.10749 0.24225 130 3PZ 0.01500 -0.04166 0.07031 -0.02268 0.05470 131 4XX 0.00570 -0.00063 -0.00312 0.00361 0.00278 132 4YY -0.00149 0.00157 -0.00034 0.01248 0.01626 133 4ZZ -0.00609 -0.00074 0.00232 0.00013 -0.00153 134 4XY -0.00101 -0.00139 0.00543 -0.00060 -0.01122 135 4XZ -0.00198 0.00128 -0.00141 -0.00030 -0.00016 136 4YZ -0.00020 -0.00202 0.00510 0.00158 0.00355 137 17 C 1S -0.00129 0.00000 0.00191 -0.03047 0.00000 138 2S 0.00268 0.00001 -0.00277 0.07518 0.00000 139 2PX 0.12042 -0.00001 -0.12974 -0.06137 0.00000 140 2PY -0.00002 0.01997 0.00001 0.00001 -0.17244 141 2PZ -0.07510 -0.00003 -0.03104 -0.07706 -0.00002 142 3S 0.00131 0.00001 0.01049 0.08400 0.00000 143 3PX 0.05273 -0.00001 -0.04869 -0.03491 0.00000 144 3PY -0.00001 0.02160 0.00000 0.00000 -0.00572 145 3PZ -0.01797 -0.00001 -0.00520 -0.02983 0.00000 146 4XX 0.01083 0.00000 -0.01349 0.00549 0.00000 147 4YY -0.00271 0.00000 0.01782 -0.00922 0.00000 148 4ZZ -0.00828 0.00000 -0.00581 0.00033 0.00000 149 4XY 0.00000 -0.00104 0.00000 0.00000 0.02204 150 4XZ -0.00186 0.00000 0.00062 0.00547 0.00000 151 4YZ 0.00000 0.00305 0.00000 0.00000 0.00831 152 18 C 1S -0.01765 0.00737 -0.00525 0.00792 0.02963 153 2S 0.03804 -0.00977 0.00926 -0.01703 -0.06292 154 2PX -0.07218 -0.01005 -0.09502 0.01592 -0.07536 155 2PY -0.02207 0.02567 0.02017 0.23416 0.00780 156 2PZ 0.17608 -0.01159 -0.08731 0.02048 -0.04094 157 3S 0.06376 -0.07003 0.01686 -0.04370 -0.12013 158 3PX -0.04737 0.00273 -0.03488 0.01046 0.02228 159 3PY -0.00124 0.03887 0.00953 0.09428 0.03996 160 3PZ 0.07398 -0.00485 -0.03612 0.01510 -0.01512 161 4XX 0.00182 -0.00808 -0.01365 0.00707 -0.00275 162 4YY 0.00276 0.00639 0.00153 -0.00967 0.00730 163 4ZZ -0.01013 0.00178 0.01163 0.00432 -0.00213 164 4XY -0.00003 -0.00380 -0.00201 -0.00663 0.00516 165 4XZ 0.00032 0.00138 -0.00569 0.00342 -0.00839 166 4YZ 0.00201 0.00178 -0.00014 -0.00202 0.00084 167 19 H 1S -0.06105 -0.00002 -0.02502 -0.01309 0.00000 168 2S -0.06763 -0.00002 -0.03701 -0.03015 0.00000 169 20 H 1S 0.08915 0.00000 -0.08688 0.01290 0.00000 170 2S 0.07471 0.00000 -0.07747 0.00152 0.00000 171 21 O 1S 0.00140 0.00418 -0.00727 0.02961 -0.03472 172 2S -0.00589 -0.01121 0.01658 -0.05707 0.06980 173 2PX -0.04263 0.00962 0.12425 -0.08522 0.13696 174 2PY 0.01442 0.02968 0.01048 -0.16096 0.35731 175 2PZ 0.02596 0.06345 0.11099 -0.02859 -0.07933 176 3S 0.00466 -0.01752 0.02814 -0.14757 0.13326 177 3PX -0.02684 -0.00063 0.07233 -0.05615 0.09849 178 3PY 0.00324 0.02017 0.01667 -0.10749 0.24224 179 3PZ 0.01491 0.04168 0.07030 -0.02268 -0.05468 180 4XX 0.00570 0.00063 -0.00312 0.00361 -0.00278 181 4YY -0.00149 -0.00157 -0.00034 0.01248 -0.01625 182 4ZZ -0.00609 0.00074 0.00232 0.00013 0.00153 183 4XY 0.00101 -0.00139 -0.00543 0.00060 -0.01122 184 4XZ -0.00197 -0.00128 -0.00141 -0.00030 0.00016 185 4YZ 0.00020 -0.00202 -0.00510 -0.00158 0.00355 186 22 H 1S -0.09112 0.00851 0.07040 0.03938 -0.00768 187 2S -0.08731 0.01177 0.06442 0.04258 0.00693 188 23 H 1S -0.09116 -0.00851 0.07039 0.03940 0.00769 189 2S -0.08735 -0.01176 0.06442 0.04260 -0.00692 36 37 38 39 40 O O O O O Eigenvalues -- -0.32367 -0.30712 -0.29993 -0.26217 -0.26130 1 1 C 1S -0.00004 0.01299 -0.00204 0.00606 -0.00590 2 2S 0.00064 -0.03838 0.00573 -0.01453 0.01274 3 2PX 0.04837 -0.18842 -0.02025 -0.03999 -0.10112 4 2PY 0.00076 -0.02099 -0.12042 -0.01143 0.00706 5 2PZ -0.01053 -0.06472 -0.00403 -0.06757 0.27504 6 3S -0.00766 0.02535 0.00083 -0.03947 0.04559 7 3PX 0.02024 -0.04770 -0.01494 -0.03001 -0.06847 8 3PY 0.01554 -0.05740 -0.04032 -0.02281 0.01170 9 3PZ -0.00894 -0.00229 -0.00510 -0.04647 0.19587 10 4XX 0.00169 0.00003 -0.00649 0.00408 -0.00081 11 4YY -0.00012 0.00118 0.00590 -0.00026 0.00101 12 4ZZ -0.00263 0.00258 -0.00209 -0.00277 -0.00054 13 4XY 0.00442 -0.01605 0.00411 -0.00384 0.00614 14 4XZ -0.00324 0.00257 -0.00394 -0.00186 -0.00033 15 4YZ -0.00052 -0.00587 0.00214 -0.00556 -0.01077 16 2 C 1S 0.00004 -0.01299 -0.00204 -0.00607 -0.00589 17 2S -0.00064 0.03838 0.00573 0.01457 0.01271 18 2PX -0.04836 0.18841 -0.02026 0.03971 -0.10123 19 2PY 0.00073 -0.02102 0.12043 -0.01144 -0.00703 20 2PZ 0.01055 0.06473 -0.00403 0.06831 0.27487 21 3S 0.00767 -0.02535 0.00084 0.03958 0.04549 22 3PX -0.02023 0.04769 -0.01495 0.02981 -0.06855 23 3PY 0.01553 -0.05740 0.04034 -0.02284 -0.01165 24 3PZ 0.00895 0.00230 -0.00511 0.04700 0.19575 25 4XX -0.00169 -0.00003 -0.00649 -0.00409 -0.00080 26 4YY 0.00012 -0.00118 0.00590 0.00026 0.00101 27 4ZZ 0.00264 -0.00258 -0.00209 0.00277 -0.00054 28 4XY 0.00442 -0.01605 -0.00411 -0.00386 -0.00613 29 4XZ 0.00324 -0.00257 -0.00394 0.00186 -0.00034 30 4YZ -0.00052 -0.00587 -0.00214 -0.00553 0.01078 31 3 C 1S -0.01129 -0.00298 0.00456 0.01540 0.01322 32 2S 0.02741 -0.00193 -0.01719 -0.02675 -0.02088 33 2PX -0.01624 -0.15838 -0.03352 -0.17170 -0.04567 34 2PY 0.01954 -0.01688 -0.18662 -0.02201 -0.02330 35 2PZ 0.18654 -0.18855 -0.00925 0.10147 -0.03247 36 3S 0.03628 0.06619 -0.00744 -0.12691 -0.09900 37 3PX -0.01548 -0.06471 -0.01355 -0.07832 -0.01883 38 3PY -0.00282 0.02435 -0.06752 -0.04455 -0.04976 39 3PZ 0.07642 -0.09541 0.00920 0.06660 -0.00261 40 4XX -0.00440 0.00326 -0.00760 0.00029 0.01086 41 4YY 0.00013 0.00171 0.01938 0.00026 0.00042 42 4ZZ 0.00374 -0.00560 -0.00956 0.00106 -0.00826 43 4XY 0.00026 -0.00436 0.00283 -0.00534 -0.00321 44 4XZ 0.00529 0.00962 0.00143 0.00474 -0.00434 45 4YZ 0.00509 -0.00568 0.00084 0.00242 0.00178 46 4 C 1S -0.00712 0.00563 -0.00360 0.00159 0.01128 47 2S 0.01722 -0.01573 0.01274 -0.00523 -0.02917 48 2PX 0.15920 0.15925 0.00458 0.03218 0.04093 49 2PY -0.00860 0.00787 0.20981 -0.00273 0.03868 50 2PZ -0.18430 0.16297 0.03187 -0.06369 0.06871 51 3S 0.04395 -0.02811 -0.00669 0.00024 -0.04813 52 3PX 0.07515 0.07377 0.00078 0.00303 0.01300 53 3PY -0.00839 0.00251 0.10846 0.01636 0.04048 54 3PZ -0.08090 0.09711 0.02647 -0.07782 0.01194 55 4XX -0.00559 0.00715 -0.00472 -0.00082 0.00336 56 4YY -0.00007 0.00000 0.01056 0.00104 -0.00134 57 4ZZ 0.00354 -0.00537 -0.00735 -0.00049 -0.00222 58 4XY -0.01037 -0.01010 0.00095 -0.00189 -0.00136 59 4XZ 0.01022 0.01051 0.00059 0.00673 0.00508 60 4YZ 0.01091 -0.00961 0.00451 0.00411 0.00067 61 5 C 1S 0.00712 -0.00564 -0.00360 -0.00156 0.01128 62 2S -0.01722 0.01573 0.01273 0.00515 -0.02918 63 2PX -0.15920 -0.15925 0.00457 -0.03206 0.04100 64 2PY -0.00855 0.00788 -0.20982 -0.00285 -0.03868 65 2PZ 0.18431 -0.16297 0.03189 0.06388 0.06855 66 3S -0.04397 0.02811 -0.00671 -0.00038 -0.04812 67 3PX -0.07515 -0.07377 0.00077 -0.00299 0.01300 68 3PY -0.00837 0.00252 -0.10846 0.01623 -0.04052 69 3PZ 0.08090 -0.09711 0.02648 0.07787 0.01174 70 4XX 0.00559 -0.00716 -0.00472 0.00083 0.00336 71 4YY 0.00007 0.00000 0.01056 -0.00104 -0.00133 72 4ZZ -0.00353 0.00537 -0.00735 0.00049 -0.00222 73 4XY -0.01037 -0.01010 -0.00094 -0.00189 0.00136 74 4XZ -0.01022 -0.01051 0.00059 -0.00671 0.00510 75 4YZ 0.01091 -0.00961 -0.00451 0.00410 -0.00068 76 6 C 1S 0.01129 0.00298 0.00456 -0.01537 0.01326 77 2S -0.02741 0.00193 -0.01720 0.02671 -0.02095 78 2PX 0.01624 0.15837 -0.03354 0.17159 -0.04610 79 2PY 0.01952 -0.01689 0.18665 -0.02194 0.02336 80 2PZ -0.18654 0.18856 -0.00927 -0.10157 -0.03221 81 3S -0.03628 -0.06620 -0.00744 0.12670 -0.09933 82 3PX 0.01547 0.06470 -0.01355 0.07826 -0.01902 83 3PY -0.00283 0.02434 0.06752 -0.04442 0.04987 84 3PZ -0.07642 0.09542 0.00919 -0.06662 -0.00244 85 4XX 0.00440 -0.00326 -0.00760 -0.00027 0.01086 86 4YY -0.00013 -0.00171 0.01938 -0.00026 0.00042 87 4ZZ -0.00374 0.00560 -0.00957 -0.00108 -0.00826 88 4XY 0.00026 -0.00436 -0.00282 -0.00533 0.00323 89 4XZ -0.00529 -0.00962 0.00143 -0.00475 -0.00433 90 4YZ 0.00509 -0.00568 -0.00083 0.00241 -0.00178 91 7 H 1S -0.00335 0.02020 0.14867 0.00168 0.00460 92 2S -0.01863 0.02417 0.17469 0.00994 0.00067 93 8 H 1S 0.02643 -0.11122 -0.04350 -0.03756 -0.01258 94 2S 0.03075 -0.14672 -0.05381 -0.04686 -0.01648 95 9 H 1S -0.02642 0.11122 -0.04352 0.03752 -0.01267 96 2S -0.03074 0.14672 -0.05383 0.04681 -0.01660 97 10 H 1S 0.00333 -0.02020 0.14869 -0.00165 0.00460 98 2S 0.01860 -0.02416 0.17471 -0.00992 0.00068 99 11 H 1S 0.15470 0.04196 -0.04322 0.05334 -0.02061 100 2S 0.16220 0.04790 -0.04676 0.05353 -0.00029 101 12 H 1S -0.04667 -0.14674 -0.03888 -0.01327 0.02836 102 2S -0.02116 -0.14887 -0.03320 -0.07068 0.06254 103 13 H 1S -0.15469 -0.04197 -0.04322 -0.05340 -0.02048 104 2S -0.16219 -0.04791 -0.04676 -0.05353 -0.00016 105 14 H 1S 0.04668 0.14674 -0.03890 0.01335 0.02833 106 2S 0.02117 0.14887 -0.03323 0.07084 0.06237 107 15 C 1S -0.00370 0.01132 -0.00720 0.00611 -0.01772 108 2S 0.00003 -0.02107 0.01672 -0.02001 0.03886 109 2PX 0.09624 0.06624 0.02053 0.08601 -0.02094 110 2PY 0.02850 0.03169 0.26853 -0.00744 -0.01631 111 2PZ -0.09324 0.01543 -0.00277 -0.15160 -0.01679 112 3S 0.05578 -0.07290 0.04042 -0.00535 0.08411 113 3PX 0.06241 0.01667 0.01890 0.00178 -0.02994 114 3PY 0.05783 0.02499 0.11291 -0.00089 -0.01896 115 3PZ -0.02600 -0.02630 -0.01237 -0.04677 0.01752 116 4XX 0.00268 0.01193 -0.00844 -0.01531 -0.01324 117 4YY -0.00439 -0.00190 0.01607 0.00202 0.00277 118 4ZZ 0.00410 -0.00798 -0.00953 0.01448 0.00965 119 4XY -0.00148 -0.00146 0.00060 -0.00620 0.00201 120 4XZ -0.00241 0.00660 -0.00086 0.01074 0.00600 121 4YZ 0.00806 -0.00014 -0.00421 0.00699 -0.00025 122 16 O 1S 0.01468 -0.00026 -0.01970 0.00498 0.00539 123 2S -0.02461 0.00027 0.03618 -0.01259 -0.01105 124 2PX 0.06674 -0.06204 0.08252 -0.17175 -0.08922 125 2PY 0.18879 0.11050 -0.12519 -0.08976 -0.01455 126 2PZ -0.15797 -0.07122 0.00789 0.30837 0.24477 127 3S -0.08215 0.02788 0.10099 -0.02451 -0.02385 128 3PX 0.05662 -0.04668 0.05979 -0.14077 -0.06323 129 3PY 0.12275 0.08129 -0.08713 -0.07012 -0.01038 130 3PZ -0.10702 -0.04588 0.00927 0.22751 0.18381 131 4XX -0.00263 -0.00222 -0.00404 0.00068 0.00685 132 4YY 0.01063 0.00414 -0.00780 -0.00553 -0.00084 133 4ZZ 0.00293 -0.00244 -0.00105 0.00543 -0.00225 134 4XY -0.00026 -0.00469 -0.00161 -0.00503 -0.00151 135 4XZ 0.00353 0.00013 0.00052 -0.00189 -0.00371 136 4YZ -0.00561 -0.00247 -0.00299 0.01062 0.00814 137 17 C 1S 0.00000 0.00000 0.02367 0.00000 -0.00011 138 2S 0.00000 0.00000 -0.06168 0.00000 0.00400 139 2PX 0.00000 0.00000 0.04377 0.00007 0.06749 140 2PY -0.07038 0.00834 0.00000 -0.01291 0.00002 141 2PZ 0.00001 0.00002 0.08479 -0.00015 -0.13742 142 3S 0.00000 -0.00001 -0.07200 -0.00001 -0.00489 143 3PX 0.00000 0.00000 0.02516 0.00001 0.00825 144 3PY 0.00151 0.02797 0.00000 -0.03949 0.00005 145 3PZ 0.00000 0.00001 0.03377 -0.00001 -0.00793 146 4XX 0.00000 0.00000 -0.00514 0.00002 0.01685 147 4YY 0.00000 0.00000 0.00615 0.00001 0.00864 148 4ZZ 0.00000 0.00000 0.00209 -0.00003 -0.02630 149 4XY 0.00173 0.00420 0.00000 0.01251 -0.00002 150 4XZ 0.00000 0.00000 -0.00279 0.00000 -0.00464 151 4YZ 0.01520 0.00408 0.00000 -0.02152 0.00003 152 18 C 1S 0.00370 -0.01132 -0.00719 -0.00615 -0.01770 153 2S -0.00003 0.02108 0.01671 0.02012 0.03881 154 2PX -0.09624 -0.06624 0.02053 -0.08607 -0.02072 155 2PY 0.02849 0.03164 -0.26853 -0.00744 0.01633 156 2PZ 0.09326 -0.01544 -0.00281 0.15157 -0.01718 157 3S -0.05578 0.07291 0.04040 0.00557 0.08410 158 3PX -0.06241 -0.01667 0.01889 -0.00183 -0.02994 159 3PY 0.05782 0.02496 -0.11290 -0.00086 0.01895 160 3PZ 0.02601 0.02629 -0.01239 0.04681 0.01741 161 4XX -0.00268 -0.01193 -0.00844 0.01528 -0.01328 162 4YY 0.00438 0.00190 0.01607 -0.00201 0.00278 163 4ZZ -0.00410 0.00798 -0.00952 -0.01446 0.00968 164 4XY -0.00147 -0.00146 -0.00060 -0.00620 -0.00199 165 4XZ 0.00241 -0.00660 -0.00085 -0.01073 0.00603 166 4YZ 0.00806 -0.00014 0.00421 0.00700 0.00023 167 19 H 1S 0.00001 0.00001 0.02550 -0.00015 -0.13691 168 2S 0.00001 0.00001 0.04255 -0.00021 -0.18991 169 20 H 1S 0.00000 -0.00001 -0.01917 0.00010 0.09525 170 2S 0.00000 -0.00001 -0.00802 0.00014 0.12442 171 21 O 1S -0.01468 0.00025 -0.01970 -0.00497 0.00540 172 2S 0.02461 -0.00027 0.03618 0.01257 -0.01108 173 2PX -0.06675 0.06208 0.08249 0.17157 -0.08966 174 2PY 0.18877 0.11052 0.12520 -0.08968 0.01475 175 2PZ 0.15798 0.07124 0.00796 -0.30784 0.24554 176 3S 0.08216 -0.02786 0.10099 0.02445 -0.02390 177 3PX -0.05663 0.04671 0.05977 0.14065 -0.06358 178 3PY 0.12273 0.08131 0.08713 -0.07006 0.01053 179 3PZ 0.10703 0.04589 0.00932 -0.22711 0.18438 180 4XX 0.00263 0.00222 -0.00404 -0.00067 0.00685 181 4YY -0.01063 -0.00414 -0.00780 0.00553 -0.00085 182 4ZZ -0.00293 0.00244 -0.00105 -0.00544 -0.00224 183 4XY -0.00025 -0.00469 0.00161 -0.00503 0.00152 184 4XZ -0.00353 -0.00013 0.00052 0.00188 -0.00372 185 4YZ -0.00561 -0.00247 0.00299 0.01061 -0.00817 186 22 H 1S -0.05887 0.03927 -0.06869 -0.11864 0.04794 187 2S -0.06627 0.04629 -0.08006 -0.14060 0.04045 188 23 H 1S 0.05886 -0.03927 -0.06869 0.11874 0.04764 189 2S 0.06625 -0.04629 -0.08006 0.14067 0.04009 41 42 43 44 45 O V V V V Eigenvalues -- -0.23775 0.01199 0.08130 0.10155 0.10907 1 1 C 1S -0.00439 -0.00118 -0.01243 0.02554 0.04713 2 2S 0.00594 0.00601 0.04210 -0.05778 -0.06527 3 2PX 0.13752 -0.17649 -0.06441 -0.02091 0.10034 4 2PY 0.00803 0.00407 0.02994 -0.02912 -0.10722 5 2PZ -0.21003 0.35664 -0.01261 -0.02469 0.07943 6 3S 0.06067 -0.01570 0.12252 -0.23781 -0.78833 7 3PX 0.11387 -0.26397 -0.13602 0.00730 0.23871 8 3PY 0.01578 0.00654 0.01930 -0.11940 -0.28995 9 3PZ -0.15299 0.48881 -0.04308 -0.01212 0.14047 10 4XX -0.00328 0.00059 0.00354 0.00512 0.00973 11 4YY 0.00057 0.00050 0.00241 -0.00514 -0.00097 12 4ZZ 0.00260 -0.00103 -0.00118 0.00439 -0.00146 13 4XY -0.00485 -0.01005 0.00789 -0.00056 -0.01340 14 4XZ 0.00163 -0.00052 -0.00038 0.00135 0.00377 15 4YZ 0.01070 0.02044 0.00394 0.00027 -0.00743 16 2 C 1S -0.00439 0.00118 -0.01243 0.02554 0.04714 17 2S 0.00595 -0.00601 0.04210 -0.05778 -0.06528 18 2PX 0.13753 0.17650 -0.06441 -0.02090 0.10035 19 2PY -0.00805 0.00406 -0.02992 0.02912 0.10720 20 2PZ -0.21001 -0.35664 -0.01259 -0.02468 0.07943 21 3S 0.06067 0.01567 0.12248 -0.23785 -0.78835 22 3PX 0.11387 0.26398 -0.13603 0.00732 0.23873 23 3PY -0.01578 0.00655 -0.01930 0.11937 0.28992 24 3PZ -0.15297 -0.48881 -0.04307 -0.01211 0.14050 25 4XX -0.00328 -0.00059 0.00354 0.00512 0.00973 26 4YY 0.00057 -0.00050 0.00241 -0.00514 -0.00097 27 4ZZ 0.00260 0.00103 -0.00118 0.00439 -0.00146 28 4XY 0.00485 -0.01005 -0.00789 0.00056 0.01340 29 4XZ 0.00163 0.00052 -0.00038 0.00135 0.00377 30 4YZ -0.01071 0.02044 -0.00394 -0.00027 0.00743 31 3 C 1S 0.01322 -0.00031 -0.03489 -0.00239 0.01701 32 2S -0.01890 0.00391 0.05891 0.00148 -0.02773 33 2PX -0.09127 0.00224 -0.01834 -0.02671 0.00630 34 2PY -0.02483 -0.00010 -0.08581 -0.00007 0.11051 35 2PZ 0.07914 0.01519 -0.00396 -0.01278 0.01621 36 3S -0.12408 -0.04199 0.45189 0.03248 -0.27929 37 3PX -0.03392 0.04674 -0.03330 -0.02725 -0.05995 38 3PY -0.06325 -0.02131 -0.22808 -0.04446 0.35786 39 3PZ 0.06417 -0.08289 -0.01598 0.03988 -0.01150 40 4XX -0.00649 -0.01978 -0.00092 -0.00865 -0.01021 41 4YY 0.00087 0.00058 -0.01172 0.00128 0.01467 42 4ZZ 0.00846 0.01898 0.00701 0.00609 -0.00218 43 4XY -0.00174 0.00118 -0.00195 -0.00601 -0.00486 44 4XZ 0.00877 0.01408 -0.00297 -0.01166 -0.00210 45 4YZ 0.00104 -0.00090 -0.00307 -0.00131 -0.00586 46 4 C 1S -0.01640 -0.02886 -0.05290 0.01040 -0.01646 47 2S 0.03237 0.04490 0.08260 -0.00429 0.02554 48 2PX -0.01440 -0.02435 0.00504 -0.17064 0.02294 49 2PY -0.00161 -0.04449 -0.05243 0.02672 -0.02306 50 2PZ -0.07783 -0.08582 0.07683 -0.06265 0.06841 51 3S 0.08333 0.30937 0.68887 -0.25006 0.32037 52 3PX -0.00077 -0.01509 -0.03247 -0.41506 0.04628 53 3PY -0.00923 -0.07701 -0.17022 0.08811 -0.18024 54 3PZ -0.06239 -0.09044 0.20234 -0.08773 0.18961 55 4XX -0.00358 -0.00597 -0.00981 0.00290 -0.00837 56 4YY 0.00214 -0.00024 0.00277 0.00172 0.00361 57 4ZZ -0.00100 -0.00011 -0.00306 -0.00291 0.00485 58 4XY 0.00051 0.00127 -0.00278 -0.00873 -0.00405 59 4XZ -0.00028 -0.00524 0.00636 0.01245 0.00482 60 4YZ 0.00061 0.00409 0.00815 -0.00008 -0.00474 61 5 C 1S -0.01640 0.02886 -0.05290 0.01040 -0.01646 62 2S 0.03237 -0.04489 0.08260 -0.00429 0.02554 63 2PX -0.01441 0.02434 0.00504 -0.17065 0.02295 64 2PY 0.00161 -0.04449 0.05243 -0.02668 0.02305 65 2PZ -0.07781 0.08582 0.07683 -0.06265 0.06841 66 3S 0.08333 -0.30937 0.68888 -0.25005 0.32033 67 3PX -0.00078 0.01507 -0.03246 -0.41507 0.04629 68 3PY 0.00924 -0.07701 0.17021 -0.08804 0.18023 69 3PZ -0.06238 0.09045 0.20233 -0.08772 0.18960 70 4XX -0.00358 0.00597 -0.00981 0.00290 -0.00837 71 4YY 0.00214 0.00024 0.00277 0.00172 0.00361 72 4ZZ -0.00100 0.00012 -0.00306 -0.00291 0.00485 73 4XY -0.00051 0.00127 0.00278 0.00873 0.00406 74 4XZ -0.00028 0.00524 0.00636 0.01245 0.00482 75 4YZ -0.00061 0.00409 -0.00815 0.00008 0.00474 76 6 C 1S 0.01322 0.00030 -0.03489 -0.00239 0.01701 77 2S -0.01889 -0.00389 0.05891 0.00149 -0.02773 78 2PX -0.09122 -0.00223 -0.01834 -0.02671 0.00630 79 2PY 0.02483 -0.00011 0.08582 0.00009 -0.11052 80 2PZ 0.07911 -0.01520 -0.00395 -0.01279 0.01621 81 3S -0.12406 0.04205 0.45191 0.03255 -0.27933 82 3PX -0.03388 -0.04673 -0.03327 -0.02724 -0.05996 83 3PY 0.06323 -0.02132 0.22814 0.04452 -0.35789 84 3PZ 0.06415 0.08288 -0.01596 0.03990 -0.01152 85 4XX -0.00649 0.01978 -0.00092 -0.00865 -0.01021 86 4YY 0.00087 -0.00058 -0.01173 0.00128 0.01467 87 4ZZ 0.00846 -0.01898 0.00701 0.00609 -0.00218 88 4XY 0.00174 0.00118 0.00195 0.00602 0.00486 89 4XZ 0.00877 -0.01408 -0.00297 -0.01166 -0.00209 90 4YZ -0.00104 -0.00089 0.00307 0.00131 0.00586 91 7 H 1S 0.00625 0.00247 -0.03955 0.00708 0.05095 92 2S 0.00267 -0.00142 -0.57818 -0.02756 0.62082 93 8 H 1S -0.01110 0.00029 -0.01235 0.01987 0.06882 94 2S -0.01439 0.01096 -0.30488 0.20738 0.97061 95 9 H 1S -0.01109 -0.00028 -0.01235 0.01987 0.06882 96 2S -0.01438 -0.01094 -0.30489 0.20738 0.97061 97 10 H 1S 0.00625 -0.00248 -0.03955 0.00708 0.05095 98 2S 0.00267 0.00138 -0.57825 -0.02767 0.62086 99 11 H 1S -0.01023 -0.00602 -0.04291 -0.04482 -0.02301 100 2S -0.03200 0.09633 -0.58048 -0.34948 -0.25417 101 12 H 1S -0.01948 0.03854 -0.00690 0.05805 0.00139 102 2S -0.02387 0.14114 -0.40789 0.72190 -0.26278 103 13 H 1S -0.01025 0.00603 -0.04291 -0.04481 -0.02301 104 2S -0.03202 -0.09634 -0.58046 -0.34946 -0.25419 105 14 H 1S -0.01947 -0.03854 -0.00690 0.05805 0.00139 106 2S -0.02385 -0.14114 -0.40791 0.72192 -0.26281 107 15 C 1S 0.01159 0.03305 -0.03211 -0.01454 0.00794 108 2S -0.02863 -0.06082 0.06462 0.01431 -0.01561 109 2PX 0.09480 0.04069 -0.01874 -0.09763 -0.03034 110 2PY 0.04407 0.06532 -0.03146 -0.02502 0.00158 111 2PZ -0.07111 -0.05311 -0.10095 -0.13314 -0.06453 112 3S -0.05031 -0.29562 0.37762 0.30084 -0.02057 113 3PX -0.01452 -0.00437 -0.07195 -0.20786 -0.05006 114 3PY 0.04366 0.10250 -0.06927 -0.08488 -0.04344 115 3PZ -0.01745 -0.01955 -0.27127 -0.31847 -0.10633 116 4XX -0.00825 0.00708 0.00030 0.00909 0.00797 117 4YY -0.00058 -0.00153 0.00182 -0.00233 -0.00178 118 4ZZ 0.01011 0.00116 -0.01011 -0.01170 -0.00593 119 4XY -0.00011 -0.00225 0.00451 -0.00437 -0.01136 120 4XZ 0.01272 0.00610 0.00147 0.00891 0.00194 121 4YZ -0.00342 0.00173 -0.00914 -0.01098 -0.00275 122 16 O 1S -0.00196 -0.01753 -0.01152 -0.01828 -0.01262 123 2S -0.00290 0.02685 0.02690 0.02065 0.03460 124 2PX -0.16090 -0.04949 -0.01903 -0.09509 -0.07242 125 2PY -0.02387 0.01014 0.01651 0.04938 0.02437 126 2PZ 0.24312 0.01787 0.01434 0.00451 -0.02056 127 3S 0.04946 0.18332 0.12830 0.24148 0.10760 128 3PX -0.12922 -0.05818 -0.04007 -0.12375 -0.09927 129 3PY -0.01040 0.02602 0.07952 0.08770 0.04963 130 3PZ 0.18097 0.01451 0.00688 0.04609 -0.04295 131 4XX 0.00250 -0.00909 0.00309 -0.00966 -0.00153 132 4YY -0.00448 -0.00360 0.00264 -0.00339 0.00501 133 4ZZ -0.00443 -0.00441 -0.00265 -0.00928 -0.00060 134 4XY -0.00549 -0.00285 0.00085 0.00227 0.00093 135 4XZ -0.00254 -0.00085 0.00973 -0.00139 0.00569 136 4YZ 0.00683 0.00020 0.00065 -0.00467 0.00231 137 17 C 1S 0.00271 0.00000 -0.03572 0.04816 -0.04229 138 2S -0.00786 0.00000 0.07471 -0.05804 0.08811 139 2PX 0.09434 0.00000 0.05603 -0.00667 0.03990 140 2PY 0.00000 0.06178 -0.00001 0.00001 0.00000 141 2PZ -0.08721 0.00000 0.11730 -0.17651 0.10513 142 3S -0.00760 -0.00001 0.44967 -0.76686 0.58145 143 3PX 0.01653 0.00001 0.20779 0.00433 0.17781 144 3PY -0.00001 0.10597 -0.00002 0.00003 0.00000 145 3PZ 0.03070 0.00001 0.30885 -0.37689 0.27579 146 4XX 0.02141 0.00000 -0.01011 0.00420 -0.00155 147 4YY 0.00381 0.00000 -0.00052 -0.00171 -0.00457 148 4ZZ -0.02583 0.00000 -0.00204 0.00626 -0.00123 149 4XY 0.00000 0.00502 0.00000 0.00000 0.00000 150 4XZ -0.00381 0.00000 0.00716 -0.00071 0.00644 151 4YZ 0.00000 -0.00041 0.00000 0.00000 0.00000 152 18 C 1S 0.01159 -0.03305 -0.03211 -0.01454 0.00794 153 2S -0.02863 0.06082 0.06462 0.01431 -0.01561 154 2PX 0.09477 -0.04067 -0.01874 -0.09762 -0.03033 155 2PY -0.04406 0.06530 0.03147 0.02504 -0.00158 156 2PZ -0.07107 0.05310 -0.10096 -0.13315 -0.06452 157 3S -0.05029 0.29563 0.37762 0.30088 -0.02062 158 3PX -0.01454 0.00441 -0.07196 -0.20786 -0.05005 159 3PY -0.04366 0.10249 0.06930 0.08492 0.04347 160 3PZ -0.01744 0.01954 -0.27129 -0.31849 -0.10628 161 4XX -0.00824 -0.00708 0.00030 0.00909 0.00797 162 4YY -0.00058 0.00153 0.00182 -0.00233 -0.00178 163 4ZZ 0.01011 -0.00116 -0.01011 -0.01170 -0.00593 164 4XY 0.00011 -0.00226 -0.00451 0.00437 0.01136 165 4XZ 0.01272 -0.00610 0.00147 0.00891 0.00194 166 4YZ 0.00342 0.00173 0.00915 0.01099 0.00275 167 19 H 1S -0.12346 0.00000 -0.01174 0.03159 -0.01425 168 2S -0.20076 -0.00001 -0.48878 0.80276 -0.55204 169 20 H 1S 0.11414 0.00000 -0.02893 0.03102 -0.00894 170 2S 0.15776 0.00000 -0.35371 0.22266 -0.35893 171 21 O 1S -0.00196 0.01753 -0.01152 -0.01828 -0.01262 172 2S -0.00290 -0.02685 0.02690 0.02065 0.03459 173 2PX -0.16086 0.04950 -0.01903 -0.09510 -0.07242 174 2PY 0.02383 0.01014 -0.01651 -0.04938 -0.02437 175 2PZ 0.24307 -0.01785 0.01434 0.00450 -0.02057 176 3S 0.04947 -0.18333 0.12833 0.24147 0.10757 177 3PX -0.12919 0.05819 -0.04008 -0.12376 -0.09927 178 3PY 0.01037 0.02602 -0.07952 -0.08770 -0.04961 179 3PZ 0.18092 -0.01449 0.00687 0.04607 -0.04297 180 4XX 0.00250 0.00909 0.00309 -0.00966 -0.00153 181 4YY -0.00448 0.00360 0.00263 -0.00339 0.00501 182 4ZZ -0.00443 0.00441 -0.00265 -0.00927 -0.00060 183 4XY 0.00549 -0.00285 -0.00085 -0.00227 -0.00093 184 4XZ -0.00254 0.00085 0.00973 -0.00139 0.00569 185 4YZ -0.00683 0.00020 -0.00065 0.00467 -0.00231 186 22 H 1S 0.03956 -0.00781 -0.04068 -0.04665 -0.01025 187 2S 0.08224 -0.14848 -0.61332 -0.59577 -0.13524 188 23 H 1S 0.03959 0.00782 -0.04068 -0.04665 -0.01025 189 2S 0.08228 0.14845 -0.61329 -0.59572 -0.13530 46 47 48 49 50 V V V V V Eigenvalues -- 0.13090 0.13590 0.14069 0.14497 0.15472 1 1 C 1S -0.03600 -0.00557 0.00096 -0.01813 0.02670 2 2S 0.07175 -0.02064 -0.04173 0.02672 -0.01579 3 2PX 0.04357 -0.02948 -0.11731 -0.09367 0.03646 4 2PY 0.05922 0.01082 0.00395 0.05045 -0.06718 5 2PZ -0.08251 -0.02335 0.02627 0.00301 0.02921 6 3S 0.44126 0.21377 0.13855 0.53537 -0.59987 7 3PX -0.09230 -0.04749 -0.13165 -0.31453 0.03565 8 3PY 0.10559 0.08197 0.04059 -0.13456 -0.28626 9 3PZ -0.20173 0.03193 -0.03813 -0.06956 0.03214 10 4XX -0.00499 0.00162 -0.00054 0.00021 0.00912 11 4YY 0.00134 -0.00220 -0.00466 0.00738 0.00081 12 4ZZ 0.00149 -0.00484 -0.00188 -0.00281 -0.00351 13 4XY 0.00326 0.00129 0.00779 -0.00201 0.00095 14 4XZ 0.00218 -0.00972 -0.00839 -0.00027 0.00392 15 4YZ -0.00350 0.00278 0.00013 0.00120 0.00116 16 2 C 1S 0.03599 -0.00557 0.00095 0.01813 0.02670 17 2S -0.07174 -0.02064 -0.04171 -0.02676 -0.01578 18 2PX -0.04353 -0.02946 -0.11739 0.09358 0.03646 19 2PY 0.05920 -0.01081 -0.00398 0.05045 0.06717 20 2PZ 0.08252 -0.02335 0.02625 -0.00297 0.02924 21 3S -0.44121 0.21361 0.13894 -0.53531 -0.59978 22 3PX 0.09237 -0.04745 -0.13193 0.31443 0.03563 23 3PY 0.10555 -0.08204 -0.04047 -0.13462 0.28630 24 3PZ 0.20175 0.03192 -0.03823 0.06954 0.03220 25 4XX 0.00499 0.00161 -0.00054 -0.00021 0.00912 26 4YY -0.00134 -0.00221 -0.00465 -0.00738 0.00081 27 4ZZ -0.00149 -0.00484 -0.00188 0.00281 -0.00352 28 4XY 0.00326 -0.00129 -0.00779 -0.00202 -0.00095 29 4XZ -0.00218 -0.00972 -0.00839 0.00026 0.00392 30 4YZ -0.00350 -0.00278 -0.00013 0.00120 -0.00116 31 3 C 1S 0.00131 0.04060 0.03757 0.03296 -0.07157 32 2S 0.02307 -0.04153 -0.03389 -0.03691 0.07942 33 2PX 0.00644 -0.02178 -0.08402 -0.00328 0.02281 34 2PY 0.07713 -0.00893 -0.01362 0.22467 -0.03296 35 2PZ -0.02974 -0.05857 -0.01159 0.01565 0.01265 36 3S -0.28715 -0.69448 -0.66919 -0.75290 1.17041 37 3PX -0.14858 -0.14683 -0.26834 0.02192 0.00111 38 3PY 0.11875 -0.06919 -0.08301 0.75968 -0.12650 39 3PZ -0.04305 -0.02634 -0.11928 0.04231 0.04570 40 4XX -0.00872 -0.00456 -0.00432 0.00348 -0.00919 41 4YY 0.00754 0.00164 0.00263 0.00293 0.00055 42 4ZZ 0.00183 0.01021 0.00944 -0.00022 -0.00548 43 4XY 0.00832 0.00564 0.00976 0.00105 -0.00038 44 4XZ -0.00439 0.00235 -0.00632 0.00197 0.00327 45 4YZ -0.00154 -0.00025 -0.00300 0.00052 -0.00330 46 4 C 1S -0.00885 0.00651 -0.04242 0.03949 0.01226 47 2S 0.00610 -0.00488 0.03841 -0.01528 -0.00733 48 2PX 0.03868 0.16863 -0.03452 -0.00847 0.07265 49 2PY 0.02072 0.03027 -0.06091 0.07638 -0.00520 50 2PZ 0.01134 -0.15265 0.02113 -0.07420 0.06116 51 3S 0.15473 -0.21920 0.77099 -0.87680 -0.21102 52 3PX 0.19460 0.45182 -0.07694 -0.03464 0.27542 53 3PY -0.00461 0.06244 -0.23626 -0.10030 0.10375 54 3PZ 0.00131 -0.42697 -0.04445 -0.18865 0.24427 55 4XX -0.00097 0.00720 -0.00135 0.00464 -0.00322 56 4YY -0.00377 0.00387 0.00007 -0.00122 -0.00335 57 4ZZ 0.00289 -0.00837 -0.00794 0.00758 0.00890 58 4XY -0.00111 0.00715 0.00322 0.00045 0.00655 59 4XZ 0.00265 -0.00180 0.00448 -0.00152 -0.00581 60 4YZ -0.00209 -0.00779 -0.00233 0.00016 0.00754 61 5 C 1S 0.00886 0.00649 -0.04238 -0.03954 0.01226 62 2S -0.00611 -0.00487 0.03839 0.01532 -0.00733 63 2PX -0.03870 0.16862 -0.03453 0.00842 0.07264 64 2PY 0.02071 -0.03027 0.06082 0.07645 0.00522 65 2PZ -0.01131 -0.15264 0.02107 0.07425 0.06114 66 3S -0.15489 -0.21898 0.77020 0.87771 -0.21118 67 3PX -0.19465 0.45178 -0.07697 0.03449 0.27537 68 3PY -0.00465 -0.06252 0.23626 -0.10003 -0.10369 69 3PZ -0.00122 -0.42695 -0.04461 0.18863 0.24421 70 4XX 0.00097 0.00720 -0.00134 -0.00464 -0.00322 71 4YY 0.00377 0.00387 0.00007 0.00121 -0.00335 72 4ZZ -0.00288 -0.00837 -0.00793 -0.00759 0.00890 73 4XY -0.00111 -0.00715 -0.00322 0.00045 -0.00655 74 4XZ -0.00265 -0.00180 0.00447 0.00152 -0.00581 75 4YZ -0.00209 0.00779 0.00233 0.00016 -0.00754 76 6 C 1S -0.00132 0.04059 0.03759 -0.03293 -0.07156 77 2S -0.02306 -0.04151 -0.03391 0.03687 0.07940 78 2PX -0.00639 -0.02177 -0.08399 0.00323 0.02276 79 2PY 0.07713 0.00898 0.01341 0.22468 0.03296 80 2PZ 0.02977 -0.05859 -0.01159 -0.01565 0.01267 81 3S 0.28742 -0.69434 -0.66980 0.75224 1.17027 82 3PX 0.14874 -0.14680 -0.26822 -0.02207 0.00106 83 3PY 0.11873 0.06939 0.08236 0.75976 0.12648 84 3PZ 0.04312 -0.02634 -0.11926 -0.04244 0.04578 85 4XX 0.00873 -0.00457 -0.00431 -0.00348 -0.00919 86 4YY -0.00754 0.00164 0.00263 -0.00293 0.00055 87 4ZZ -0.00183 0.01021 0.00944 0.00023 -0.00548 88 4XY 0.00833 -0.00564 -0.00976 0.00105 0.00038 89 4XZ 0.00439 0.00235 -0.00631 -0.00197 0.00327 90 4YZ -0.00154 0.00025 0.00300 0.00052 0.00330 91 7 H 1S 0.03597 0.00980 0.01448 0.02399 -0.00149 92 2S 0.33128 0.19949 0.16991 1.17757 -0.58440 93 8 H 1S 0.02051 -0.02573 -0.03530 -0.00283 0.02661 94 2S 0.45328 -0.19819 -0.28705 0.47112 0.51446 95 9 H 1S -0.02050 -0.02572 -0.03530 0.00281 0.02661 96 2S -0.45323 -0.19826 -0.28665 -0.47127 0.51449 97 10 H 1S -0.03598 0.00979 0.01450 -0.02398 -0.00149 98 2S -0.33138 0.19920 0.17094 -1.17737 -0.58432 99 11 H 1S 0.00848 0.04422 -0.01956 -0.01282 0.02547 100 2S -0.08470 0.92992 -0.48929 -0.42851 0.25041 101 12 H 1S -0.00512 -0.00644 0.00780 -0.00713 -0.04540 102 2S 0.17867 -0.19376 -0.23723 -0.43636 -0.39605 103 13 H 1S -0.00848 0.04422 -0.01959 0.01280 0.02549 104 2S 0.08468 0.93003 -0.48972 0.42787 0.25045 105 14 H 1S 0.00512 -0.00644 0.00780 0.00714 -0.04540 106 2S -0.17861 -0.19371 -0.23767 0.43612 -0.39614 107 15 C 1S 0.00733 -0.01211 0.03322 0.00517 0.02142 108 2S -0.03961 -0.01339 -0.06828 0.01684 -0.03883 109 2PX -0.17907 -0.10210 -0.22201 0.04533 0.01585 110 2PY 0.17192 -0.03188 0.05799 0.04278 0.00183 111 2PZ -0.05422 -0.16883 0.08838 0.07896 -0.08728 112 3S 0.12258 0.47846 -0.38708 -0.33951 -0.23498 113 3PX -0.30330 -0.37153 -0.51892 0.11112 0.13528 114 3PY 0.33989 -0.14209 0.14072 -0.12650 0.09964 115 3PZ 0.06770 -0.33711 0.29193 0.21602 -0.18559 116 4XX 0.00886 0.00487 0.01177 0.00468 0.00602 117 4YY -0.01448 -0.00606 -0.00509 -0.00333 -0.00804 118 4ZZ 0.00611 -0.00517 -0.00367 0.00173 0.00601 119 4XY 0.00658 -0.00756 -0.01574 -0.00408 0.00254 120 4XZ 0.00401 0.00828 0.01896 -0.00301 -0.00339 121 4YZ 0.00248 -0.00369 0.00626 -0.00022 -0.00593 122 16 O 1S -0.07263 -0.01761 -0.03563 0.02769 -0.01370 123 2S 0.10746 0.03143 0.05634 -0.04507 0.01731 124 2PX 0.02202 -0.08723 -0.11388 -0.01756 -0.00351 125 2PY 0.07912 0.00833 0.03244 -0.01653 0.01492 126 2PZ 0.07963 -0.06970 -0.12722 -0.05661 0.01804 127 3S 0.84205 0.19149 0.39940 -0.33303 0.15430 128 3PX 0.07052 -0.14556 -0.16377 -0.03197 0.05321 129 3PY 0.19681 0.04452 0.06043 -0.08336 0.03565 130 3PZ 0.12903 -0.09836 -0.21998 -0.09260 0.01464 131 4XX -0.03523 -0.00425 -0.01325 0.00656 -0.01095 132 4YY -0.01254 -0.00066 -0.00561 0.00443 -0.00649 133 4ZZ -0.02584 -0.00471 -0.01560 0.00987 -0.00167 134 4XY -0.00463 -0.00006 -0.00695 -0.00235 -0.00562 135 4XZ -0.01079 0.00158 -0.00487 0.00024 -0.00454 136 4YZ 0.00151 0.00119 0.00473 -0.00426 0.00153 137 17 C 1S 0.00000 -0.02006 0.02576 0.00002 0.07664 138 2S 0.00000 0.02821 -0.03374 -0.00002 -0.11931 139 2PX 0.00002 -0.02987 -0.13707 -0.00008 -0.25227 140 2PY 0.37298 0.00002 0.00009 -0.11585 -0.00001 141 2PZ 0.00001 0.03188 0.07134 0.00004 0.08797 142 3S 0.00003 0.27079 -0.40248 -0.00023 -1.21090 143 3PX 0.00005 -0.18394 -0.37759 -0.00022 -0.63778 144 3PY 0.93477 0.00005 0.00028 -0.39567 0.00000 145 3PZ 0.00003 0.13893 0.13080 0.00007 0.17560 146 4XX 0.00000 0.00551 0.01470 0.00001 0.00784 147 4YY 0.00000 -0.01126 -0.01201 0.00000 0.00358 148 4ZZ 0.00000 -0.00062 0.00602 0.00000 0.00318 149 4XY 0.02386 0.00000 0.00000 -0.00492 0.00000 150 4XZ 0.00000 -0.00232 0.00327 0.00000 -0.00024 151 4YZ 0.01536 0.00000 0.00000 -0.00563 0.00000 152 18 C 1S -0.00733 -0.01211 0.03324 -0.00513 0.02140 153 2S 0.03962 -0.01339 -0.06828 -0.01690 -0.03878 154 2PX 0.17913 -0.10207 -0.22189 -0.04551 0.01581 155 2PY 0.17191 0.03194 -0.05802 0.04273 -0.00181 156 2PZ 0.05426 -0.16884 0.08844 -0.07882 -0.08728 157 3S -0.12268 0.47854 -0.38748 0.33905 -0.23474 158 3PX 0.30346 -0.37150 -0.51866 -0.11151 0.13516 159 3PY 0.33986 0.14219 -0.14058 -0.12664 -0.09961 160 3PZ -0.06767 -0.33714 0.29213 -0.21566 -0.18572 161 4XX -0.00886 0.00487 0.01178 -0.00467 0.00601 162 4YY 0.01448 -0.00605 -0.00509 0.00333 -0.00805 163 4ZZ -0.00611 -0.00518 -0.00367 -0.00174 0.00601 164 4XY 0.00657 0.00755 0.01574 -0.00407 -0.00254 165 4XZ -0.00401 0.00828 0.01896 0.00302 -0.00338 166 4YZ 0.00249 0.00369 -0.00626 -0.00023 0.00593 167 19 H 1S 0.00000 -0.00710 0.02550 0.00001 0.01119 168 2S 0.00002 -0.32019 -0.03425 -0.00003 0.17327 169 20 H 1S -0.00001 0.03448 0.05784 0.00003 0.05318 170 2S -0.00007 0.13898 0.75546 0.00042 1.47538 171 21 O 1S 0.07264 -0.01760 -0.03559 -0.02772 -0.01370 172 2S -0.10748 0.03142 0.05628 0.04512 0.01731 173 2PX -0.02198 -0.08724 -0.11391 0.01749 -0.00350 174 2PY 0.07914 -0.00831 -0.03239 -0.01656 -0.01492 175 2PZ -0.07959 -0.06970 -0.12729 0.05650 0.01804 176 3S -0.84215 0.19139 0.39888 0.33334 0.15434 177 3PX -0.07047 -0.14557 -0.16381 0.03188 0.05321 178 3PY 0.19685 -0.04448 -0.06028 -0.08341 -0.03566 179 3PZ -0.12897 -0.09837 -0.22009 0.09240 0.01464 180 4XX 0.03524 -0.00424 -0.01324 -0.00657 -0.01094 181 4YY 0.01254 -0.00066 -0.00560 -0.00444 -0.00649 182 4ZZ 0.02584 -0.00471 -0.01558 -0.00988 -0.00167 183 4XY -0.00463 0.00006 0.00696 -0.00234 0.00562 184 4XZ 0.01079 0.00158 -0.00487 -0.00024 -0.00454 185 4YZ 0.00151 -0.00119 -0.00473 -0.00426 -0.00153 186 22 H 1S -0.04090 -0.03751 0.00978 0.00618 0.00695 187 2S -0.25099 -0.70860 0.60378 -0.31877 -0.09084 188 23 H 1S 0.04090 -0.03751 0.00978 -0.00616 0.00697 189 2S 0.25104 -0.70848 0.60346 0.31951 -0.09060 51 52 53 54 55 V V V V V Eigenvalues -- 0.17187 0.17331 0.17611 0.20202 0.20529 1 1 C 1S -0.06949 -0.02200 -0.04218 -0.00439 -0.04021 2 2S 0.11198 0.06179 0.07079 0.03035 0.09631 3 2PX -0.04965 0.06250 -0.05757 -0.03622 -0.06602 4 2PY 0.06484 0.02855 0.04984 0.03846 0.02162 5 2PZ -0.05694 0.00289 0.06482 -0.06568 -0.02808 6 3S 0.87597 0.28467 0.40540 0.09239 0.25657 7 3PX -0.46530 0.10912 -0.31182 -0.13818 -0.47252 8 3PY 0.31745 0.17420 0.22736 0.11917 0.37584 9 3PZ -0.26647 0.08618 -0.04710 -0.23502 -0.21551 10 4XX -0.00193 -0.00522 -0.00559 -0.00095 0.00324 11 4YY -0.01050 0.00710 -0.00582 0.00002 -0.00975 12 4ZZ -0.00212 0.00152 -0.00023 0.00595 0.00159 13 4XY -0.00381 -0.00518 -0.00447 -0.00665 -0.00552 14 4XZ -0.00400 0.00050 -0.00155 0.00974 -0.00029 15 4YZ -0.00280 -0.00741 0.00139 0.01307 -0.00280 16 2 C 1S 0.06948 -0.02199 0.04220 -0.00446 0.04019 17 2S -0.11197 0.06178 -0.07081 0.03053 -0.09626 18 2PX 0.04966 0.06249 0.05757 -0.03634 0.06589 19 2PY 0.06482 -0.02855 0.04987 -0.03852 0.02148 20 2PZ 0.05694 0.00284 -0.06483 -0.06573 0.02796 21 3S -0.87584 0.28477 -0.40572 0.09270 -0.25604 22 3PX 0.46534 0.10912 0.31181 -0.13904 0.47218 23 3PY 0.31732 -0.17419 0.22748 -0.12003 0.37538 24 3PZ 0.26652 0.08614 0.04702 -0.23547 0.21510 25 4XX 0.00193 -0.00522 0.00559 -0.00095 -0.00324 26 4YY 0.01050 0.00710 0.00582 0.00001 0.00974 27 4ZZ 0.00212 0.00152 0.00024 0.00596 -0.00158 28 4XY -0.00381 0.00518 -0.00447 0.00666 -0.00550 29 4XZ 0.00399 0.00050 0.00155 0.00973 0.00031 30 4YZ -0.00280 0.00742 0.00138 -0.01306 -0.00282 31 3 C 1S -0.01117 0.05801 -0.01613 -0.01367 -0.05311 32 2S 0.05627 -0.06590 0.03081 0.00134 0.09871 33 2PX -0.08093 0.05066 -0.08069 -0.11535 0.00775 34 2PY 0.01736 0.02158 -0.02447 0.07805 -0.11583 35 2PZ -0.05173 -0.09697 0.00036 0.24685 0.00224 36 3S -0.09133 -0.97333 0.17544 0.27694 0.64992 37 3PX -0.17486 0.19013 -0.14464 -0.34969 -0.03868 38 3PY -0.19614 0.18694 -0.20230 0.46167 -0.71078 39 3PZ -0.28879 -0.33866 0.27975 0.90973 -0.05663 40 4XX -0.00501 0.00790 -0.00953 0.00450 -0.00100 41 4YY 0.00570 -0.00294 0.00109 0.00042 0.00098 42 4ZZ 0.00014 0.00411 0.00579 -0.00910 -0.00685 43 4XY 0.00198 -0.00786 0.00771 0.00477 0.00274 44 4XZ -0.00644 0.00184 -0.00641 -0.00618 0.00336 45 4YZ 0.01276 0.00489 -0.00973 -0.00942 0.00237 46 4 C 1S -0.08949 -0.04013 0.05618 0.04710 0.06103 47 2S 0.08257 0.02821 -0.04233 -0.04747 -0.07925 48 2PX -0.04161 -0.07474 -0.03929 -0.02409 0.03363 49 2PY 0.05822 -0.05649 -0.06920 0.06360 0.01580 50 2PZ 0.06924 -0.02187 -0.04404 0.11631 -0.04113 51 3S 1.68799 0.78036 -1.04173 -0.88891 -0.77475 52 3PX -0.13434 -0.20836 -0.04400 0.05906 0.13995 53 3PY 0.42822 -0.29026 -0.25320 0.24487 0.16589 54 3PZ 0.14857 -0.22235 -0.05045 0.61283 -0.21024 55 4XX -0.00126 0.00552 -0.00069 -0.00726 0.00146 56 4YY -0.01600 0.00004 0.01410 -0.00019 0.00930 57 4ZZ 0.00307 -0.01383 0.00002 0.01414 0.00806 58 4XY 0.00203 -0.00501 0.00287 0.00618 -0.00098 59 4XZ 0.00375 -0.00473 0.00543 0.00657 -0.00220 60 4YZ -0.00292 -0.00980 0.00083 0.01394 0.00367 61 5 C 1S 0.08948 -0.04018 -0.05614 0.04722 -0.06094 62 2S -0.08256 0.02825 0.04231 -0.04762 0.07915 63 2PX 0.04161 -0.07472 0.03933 -0.02403 -0.03372 64 2PY 0.05823 0.05643 -0.06925 -0.06367 0.01568 65 2PZ -0.06926 -0.02184 0.04408 0.11623 0.04133 66 3S -1.68778 0.78119 1.04103 -0.89050 0.77303 67 3PX 0.13438 -0.20832 0.04418 0.05936 -0.14004 68 3PY 0.42829 0.29007 -0.25347 -0.24537 0.16548 69 3PZ -0.14864 -0.22229 0.05074 0.61248 0.21141 70 4XX 0.00126 0.00552 0.00069 -0.00726 -0.00148 71 4YY 0.01600 0.00003 -0.01410 -0.00017 -0.00930 72 4ZZ -0.00308 -0.01382 -0.00001 0.01416 -0.00803 73 4XY 0.00204 0.00501 0.00286 -0.00618 -0.00099 74 4XZ -0.00375 -0.00474 -0.00542 0.00656 0.00221 75 4YZ -0.00292 0.00980 0.00081 -0.01394 0.00365 76 6 C 1S 0.01119 0.05801 0.01609 -0.01379 0.05307 77 2S -0.05629 -0.06590 -0.03077 0.00156 -0.09869 78 2PX 0.08094 0.05068 0.08060 -0.11529 -0.00786 79 2PY 0.01734 -0.02161 -0.02444 -0.07786 -0.11605 80 2PZ 0.05170 -0.09699 -0.00022 0.24681 -0.00187 81 3S 0.09098 -0.97346 -0.17467 0.27847 -0.64917 82 3PX 0.17490 0.19012 0.14429 -0.34966 0.03850 83 3PY -0.19623 -0.18709 -0.20218 -0.46041 -0.71195 84 3PZ 0.28870 -0.33892 -0.27930 0.90967 0.05813 85 4XX 0.00502 0.00790 0.00953 0.00449 0.00100 86 4YY -0.00571 -0.00294 -0.00109 0.00043 -0.00098 87 4ZZ -0.00013 0.00411 -0.00580 -0.00912 0.00683 88 4XY 0.00198 0.00786 0.00770 -0.00477 0.00273 89 4XZ 0.00644 0.00185 0.00641 -0.00617 -0.00337 90 4YZ 0.01276 -0.00490 -0.00973 0.00942 0.00238 91 7 H 1S 0.01356 -0.00718 -0.00652 0.01240 -0.05377 92 2S -0.11826 0.50022 -0.27004 0.39163 -1.07637 93 8 H 1S 0.04303 0.01255 0.03514 0.00995 0.01043 94 2S 1.08927 -0.07683 0.63299 -0.35067 0.81247 95 9 H 1S -0.04303 0.01254 -0.03514 0.01000 -0.01039 96 2S -1.08935 -0.07681 -0.63284 -0.34908 -0.81348 97 10 H 1S -0.01356 -0.00717 0.00652 0.01233 0.05381 98 2S 0.11845 0.50042 0.26962 0.38958 1.07737 99 11 H 1S 0.01520 0.01051 0.01784 -0.04561 -0.02979 100 2S 0.72183 -0.44608 -0.19681 -0.03019 -0.67613 101 12 H 1S -0.01289 0.01961 -0.01450 -0.03365 -0.01353 102 2S 0.37101 -0.03022 -0.42556 0.08483 -0.35881 103 13 H 1S -0.01520 0.01049 -0.01785 -0.04569 0.02970 104 2S -0.72189 -0.44589 0.19713 -0.03159 0.67594 105 14 H 1S 0.01290 0.01962 0.01447 -0.03367 0.01348 106 2S -0.37104 -0.02995 0.42550 0.08412 0.35921 107 15 C 1S 0.00601 -0.03739 -0.08000 -0.03370 0.05051 108 2S -0.00008 0.05552 0.08690 0.03786 -0.08966 109 2PX 0.04554 0.10723 -0.04061 -0.07590 0.03242 110 2PY -0.07434 -0.02996 0.03742 -0.07189 0.00641 111 2PZ 0.00272 -0.02256 -0.16869 0.00724 0.10573 112 3S -0.07485 0.56170 1.47986 0.69903 -0.56858 113 3PX 0.13801 0.33967 -0.22791 -0.22501 0.13700 114 3PY -0.17754 -0.27396 0.33970 -0.34237 0.23020 115 3PZ 0.12967 -0.05091 -0.63590 -0.04413 0.52983 116 4XX 0.00517 -0.00828 -0.00123 -0.01024 0.00687 117 4YY 0.00775 0.01240 -0.01307 0.00261 0.00878 118 4ZZ -0.00506 -0.00213 -0.00386 0.00535 0.00243 119 4XY -0.00291 0.00990 0.00107 -0.02075 0.00098 120 4XZ -0.00033 -0.00548 -0.00165 -0.00230 -0.00203 121 4YZ 0.00144 0.00732 0.00439 0.00937 -0.00405 122 16 O 1S 0.01853 0.04399 0.00127 0.03521 0.00261 123 2S -0.00557 -0.06963 0.00334 -0.03568 0.00547 124 2PX -0.04597 0.12704 -0.01385 -0.01278 -0.00558 125 2PY -0.03547 -0.07402 -0.04003 -0.10531 0.01541 126 2PZ -0.00402 0.01949 -0.00853 -0.05746 -0.02363 127 3S -0.30455 -0.57324 -0.02188 -0.50137 -0.09100 128 3PX -0.01657 0.27298 -0.07371 0.00490 0.02384 129 3PY -0.05839 -0.17207 -0.07203 -0.22941 -0.01909 130 3PZ -0.02553 0.04423 0.01419 -0.10288 -0.06071 131 4XX 0.01297 0.00557 0.00623 0.01617 -0.00185 132 4YY 0.01103 0.01013 -0.00273 0.01498 0.00179 133 4ZZ 0.01286 0.01544 0.00512 0.01560 0.00717 134 4XY 0.00240 0.00112 -0.00424 0.00738 0.00076 135 4XZ 0.00697 -0.00338 0.00382 -0.00334 -0.00583 136 4YZ 0.00365 0.00298 -0.00539 0.00877 -0.00122 137 17 C 1S 0.00000 -0.00075 0.00000 -0.06663 -0.00008 138 2S 0.00000 -0.00793 0.00000 0.13216 0.00014 139 2PX -0.00004 -0.27844 0.00004 -0.20333 -0.00020 140 2PY -0.13810 0.00003 0.00351 -0.00002 0.02707 141 2PZ 0.00000 0.06781 -0.00003 -0.05290 -0.00001 142 3S -0.00002 -0.16492 -0.00006 0.73806 0.00096 143 3PX -0.00010 -0.77579 0.00010 -0.62920 -0.00066 144 3PY -0.26723 0.00003 -0.17631 0.00009 -0.04665 145 3PZ -0.00001 0.14378 -0.00007 -0.17252 -0.00012 146 4XX 0.00000 -0.00060 0.00000 0.00512 0.00001 147 4YY 0.00000 0.00255 0.00000 -0.00969 -0.00001 148 4ZZ 0.00000 -0.00101 0.00000 0.00264 0.00000 149 4XY -0.00849 0.00000 -0.00152 0.00000 0.00529 150 4XZ 0.00000 -0.00898 0.00000 -0.01656 -0.00001 151 4YZ -0.00817 0.00000 -0.00414 0.00000 0.00041 152 18 C 1S -0.00602 -0.03734 0.07999 -0.03363 -0.05052 153 2S 0.00009 0.05547 -0.08690 0.03770 0.08965 154 2PX -0.04553 0.10727 0.04053 -0.07576 -0.03255 155 2PY -0.07433 0.02999 0.03744 0.07180 0.00647 156 2PZ -0.00274 -0.02245 0.16872 0.00730 -0.10580 157 3S 0.07500 0.56079 -1.47974 0.69853 0.56917 158 3PX -0.13798 0.33985 0.22768 -0.22464 -0.13728 159 3PY -0.17745 0.27421 0.33964 0.34175 0.23071 160 3PZ -0.12974 -0.05043 0.63600 -0.04360 -0.53020 161 4XX -0.00517 -0.00828 0.00123 -0.01023 -0.00688 162 4YY -0.00775 0.01241 0.01307 0.00262 -0.00878 163 4ZZ 0.00506 -0.00213 0.00386 0.00535 -0.00242 164 4XY -0.00292 -0.00990 0.00107 0.02075 0.00102 165 4XZ 0.00033 -0.00548 0.00165 -0.00230 0.00202 166 4YZ 0.00143 -0.00732 0.00439 -0.00936 -0.00405 167 19 H 1S 0.00000 -0.01887 0.00001 0.00176 0.00000 168 2S -0.00003 -0.35732 0.00015 -0.35328 -0.00054 169 20 H 1S 0.00000 0.01547 0.00000 0.02769 0.00004 170 2S 0.00013 1.04854 -0.00013 0.28745 0.00026 171 21 O 1S -0.01852 0.04400 -0.00128 0.03521 -0.00255 172 2S 0.00555 -0.06964 -0.00331 -0.03567 -0.00552 173 2PX 0.04599 0.12702 0.01382 -0.01281 0.00546 174 2PY -0.03546 0.07400 -0.04005 0.10531 0.01561 175 2PZ 0.00402 0.01948 0.00851 -0.05747 0.02350 176 3S 0.30443 -0.57338 0.02205 -0.50156 0.09013 177 3PX 0.01661 0.27300 0.07365 0.00490 -0.02401 178 3PY -0.05835 0.17205 -0.07210 0.22950 -0.01859 179 3PZ 0.02552 0.04421 -0.01421 -0.10291 0.06046 180 4XX -0.01297 0.00557 -0.00623 0.01617 0.00187 181 4YY -0.01103 0.01014 0.00273 0.01499 -0.00177 182 4ZZ -0.01285 0.01544 -0.00513 0.01561 -0.00714 183 4XY 0.00240 -0.00113 -0.00424 -0.00738 0.00074 184 4XZ -0.00697 -0.00338 -0.00382 -0.00335 0.00582 185 4YZ 0.00365 -0.00299 -0.00539 -0.00876 -0.00123 186 22 H 1S 0.02122 -0.02104 0.02924 0.02592 -0.03407 187 2S 0.03081 -0.47228 1.12441 -0.31773 -0.90727 188 23 H 1S -0.02123 -0.02105 -0.02921 0.02585 0.03408 189 2S -0.03096 -0.47295 -1.12436 -0.31885 0.90670 56 57 58 59 60 V V V V V Eigenvalues -- 0.21061 0.22030 0.22376 0.22761 0.23989 1 1 C 1S 0.03014 -0.04423 0.00945 0.00420 0.00427 2 2S -0.05217 0.01577 -0.05343 0.00772 -0.01483 3 2PX 0.08645 0.14047 -0.06853 0.05292 0.09250 4 2PY -0.12503 0.07235 0.03835 0.03471 0.03031 5 2PZ 0.01078 0.11948 -0.01865 -0.01025 0.07432 6 3S -0.73059 0.99635 0.04736 -0.31276 -0.23640 7 3PX 0.20604 0.63841 -0.16531 0.06064 0.47565 8 3PY -0.43521 0.32893 -0.01928 0.17221 0.14000 9 3PZ 0.06076 0.36271 -0.01292 0.06070 0.29383 10 4XX -0.01175 -0.00761 0.00913 -0.00198 -0.00485 11 4YY 0.00378 0.00122 -0.01058 0.00452 0.00437 12 4ZZ 0.00609 -0.00456 -0.00205 -0.00372 -0.00355 13 4XY 0.00871 -0.02130 0.00834 0.00189 0.00546 14 4XZ -0.00476 -0.01333 0.00362 -0.00366 -0.00601 15 4YZ 0.00812 -0.01228 -0.00473 -0.00163 0.00396 16 2 C 1S 0.03016 -0.04423 0.00942 -0.00422 -0.00425 17 2S -0.05222 0.01578 -0.05337 -0.00771 0.01487 18 2PX 0.08649 0.14044 -0.06861 -0.05289 -0.09251 19 2PY 0.12501 -0.07238 -0.03831 0.03468 0.03040 20 2PZ 0.01080 0.11945 -0.01869 0.01028 -0.07436 21 3S -0.73082 0.99643 0.04790 0.31309 0.23575 22 3PX 0.20628 0.63822 -0.16576 -0.06047 -0.47581 23 3PY 0.43518 -0.32904 0.01947 0.17210 0.14027 24 3PZ 0.06084 0.36261 -0.01310 -0.06060 -0.29402 25 4XX -0.01176 -0.00760 0.00914 0.00198 0.00485 26 4YY 0.00379 0.00122 -0.01059 -0.00452 -0.00436 27 4ZZ 0.00609 -0.00456 -0.00205 0.00372 0.00356 28 4XY -0.00871 0.02130 -0.00833 0.00190 0.00545 29 4XZ -0.00477 -0.01333 0.00362 0.00366 0.00601 30 4YZ -0.00813 0.01228 0.00473 -0.00163 0.00395 31 3 C 1S 0.01412 0.03499 -0.05145 -0.00092 -0.04628 32 2S -0.01115 -0.04149 0.04413 -0.00655 0.04057 33 2PX -0.16895 0.20388 0.06882 -0.03048 0.03148 34 2PY -0.18750 -0.11575 0.01722 0.00201 0.00503 35 2PZ -0.03397 0.11272 -0.11371 -0.00364 0.03122 36 3S -0.21232 -0.63134 0.93846 0.02286 1.08665 37 3PX -0.66247 0.87867 0.52931 0.20304 0.13407 38 3PY -0.78586 -0.56377 0.08098 0.04731 -0.07605 39 3PZ -0.16208 0.44220 -0.28148 -0.06844 -0.00126 40 4XX 0.00438 0.00731 -0.01320 -0.00262 -0.00914 41 4YY -0.00453 -0.00341 0.00506 -0.00361 0.01963 42 4ZZ 0.00051 0.00106 -0.00213 0.00512 -0.01589 43 4XY 0.00398 -0.01023 -0.00482 -0.00719 0.00632 44 4XZ -0.00522 0.00717 0.00079 -0.01652 0.00126 45 4YZ 0.00245 -0.01082 0.00552 -0.00185 0.00948 46 4 C 1S -0.00947 -0.01042 0.02797 0.02002 -0.02519 47 2S -0.00462 0.01343 -0.03438 -0.02158 0.02420 48 2PX -0.02154 0.01425 -0.08099 -0.30121 -0.07448 49 2PY -0.01274 0.00319 0.03364 -0.05510 0.30666 50 2PZ -0.05321 0.05578 -0.06499 -0.01122 0.02209 51 3S 0.19920 0.10462 -0.52415 -0.36265 0.46695 52 3PX 0.05350 -0.03946 -0.36712 -1.24018 -0.29141 53 3PY 0.05350 0.06474 0.13976 -0.26130 1.26248 54 3PZ -0.39963 0.05186 -0.08215 0.01868 0.08823 55 4XX 0.01382 0.00041 0.00327 -0.00173 0.00766 56 4YY -0.00228 0.00340 -0.00262 0.00615 -0.02357 57 4ZZ -0.01410 -0.00696 0.00422 -0.00211 0.01338 58 4XY 0.00571 -0.00479 -0.01584 0.00816 0.00248 59 4XZ 0.00533 -0.01090 0.00341 0.00380 -0.00457 60 4YZ 0.00096 0.01451 -0.00866 0.00053 -0.00089 61 5 C 1S -0.00949 -0.01040 0.02801 -0.02002 0.02517 62 2S -0.00459 0.01341 -0.03443 0.02158 -0.02417 63 2PX -0.02151 0.01424 -0.08090 0.30122 0.07457 64 2PY 0.01266 -0.00311 -0.03341 -0.05515 0.30671 65 2PZ -0.05322 0.05579 -0.06500 0.01122 -0.02201 66 3S 0.19939 0.10441 -0.52460 0.36258 -0.46643 67 3PX 0.05361 -0.03950 -0.36678 1.24009 0.29198 68 3PY -0.05378 -0.06442 -0.13895 -0.26148 1.26261 69 3PZ -0.39959 0.05192 -0.08230 -0.01867 -0.08808 70 4XX 0.01382 0.00041 0.00327 0.00173 -0.00766 71 4YY -0.00229 0.00341 -0.00260 -0.00615 0.02357 72 4ZZ -0.01409 -0.00697 0.00421 0.00211 -0.01339 73 4XY -0.00571 0.00479 0.01584 0.00817 0.00246 74 4XZ 0.00533 -0.01090 0.00341 -0.00380 0.00457 75 4YZ -0.00096 -0.01451 0.00866 0.00053 -0.00089 76 6 C 1S 0.01412 0.03499 -0.05142 0.00093 0.04631 77 2S -0.01115 -0.04150 0.04410 0.00654 -0.04059 78 2PX -0.16887 0.20386 0.06873 0.03057 -0.03169 79 2PY 0.18745 0.11574 -0.01711 0.00202 0.00501 80 2PZ -0.03400 0.11274 -0.11368 0.00367 -0.03117 81 3S -0.21222 -0.63147 0.93790 -0.02297 -1.08729 82 3PX -0.66225 0.87868 0.52895 -0.20271 -0.13520 83 3PY 0.78566 0.56372 -0.08065 0.04741 -0.07620 84 3PZ -0.16202 0.44230 -0.28146 0.06855 0.00138 85 4XX 0.00437 0.00732 -0.01319 0.00262 0.00914 86 4YY -0.00453 -0.00342 0.00505 0.00361 -0.01963 87 4ZZ 0.00051 0.00106 -0.00213 -0.00512 0.01590 88 4XY -0.00397 0.01023 0.00481 -0.00718 0.00630 89 4XZ -0.00521 0.00717 0.00079 0.01652 -0.00126 90 4YZ -0.00246 0.01082 -0.00551 -0.00185 0.00948 91 7 H 1S -0.03780 -0.02188 0.01554 -0.01978 0.10541 92 2S -0.85503 -0.33743 -0.21274 -0.00584 -0.16458 93 8 H 1S -0.03608 0.04043 0.00774 0.01680 0.02732 94 2S 0.76563 0.21712 -0.15557 -0.05629 -0.44589 95 9 H 1S -0.03607 0.04042 0.00771 -0.01678 -0.02735 96 2S 0.76537 0.21733 -0.15508 0.05628 0.44597 97 10 H 1S -0.03775 -0.02191 0.01544 0.01978 -0.10543 98 2S -0.85470 -0.33749 -0.21315 0.00582 0.16484 99 11 H 1S 0.00839 0.00183 -0.01789 0.04135 -0.04733 100 2S 0.11552 -0.08363 0.01754 1.11112 -0.09426 101 12 H 1S 0.03631 -0.05227 0.06544 -0.03423 -0.02955 102 2S 0.14588 -0.24252 0.75384 -1.25110 -0.63816 103 13 H 1S 0.00837 0.00185 -0.01786 -0.04136 0.04736 104 2S 0.11537 -0.08348 0.01733 -1.11111 0.09422 105 14 H 1S 0.03632 -0.05227 0.06545 0.03423 0.02949 106 2S 0.14596 -0.24247 0.75427 1.25112 0.63747 107 15 C 1S -0.03491 0.02735 0.06130 0.03220 -0.02309 108 2S 0.05135 -0.04873 -0.07636 -0.02776 0.02259 109 2PX -0.02741 -0.07541 0.01108 -0.10084 0.06199 110 2PY -0.01267 0.05778 0.11705 -0.04457 0.21071 111 2PZ 0.10890 -0.03563 -0.07098 0.04456 -0.06418 112 3S 0.60590 -0.41688 -1.04292 -0.70503 0.45085 113 3PX -0.23559 -0.27610 0.20603 -0.11677 0.28424 114 3PY -0.15383 0.22702 0.34074 -0.17719 0.79242 115 3PZ 0.43028 -0.22657 -0.30120 0.13207 -0.21815 116 4XX -0.00946 -0.00420 0.01594 0.00623 0.00239 117 4YY 0.01265 0.00148 -0.00052 0.00661 -0.01691 118 4ZZ -0.00053 0.00371 -0.00433 -0.00943 0.01084 119 4XY -0.00004 -0.00635 -0.00210 0.00385 -0.00191 120 4XZ 0.00616 0.00558 -0.00303 0.00787 -0.00533 121 4YZ 0.01381 -0.02209 -0.01500 -0.00019 0.00211 122 16 O 1S 0.03799 0.00931 0.00800 -0.01648 0.00388 123 2S -0.04468 -0.03039 0.00249 0.01877 0.00346 124 2PX 0.03293 -0.09624 -0.11185 -0.00943 -0.01044 125 2PY -0.13429 -0.08252 -0.08344 0.07122 -0.03827 126 2PZ -0.05941 -0.06072 -0.08659 -0.03340 -0.00416 127 3S -0.54072 -0.06705 -0.17369 0.23072 -0.14124 128 3PX 0.05975 -0.26866 -0.22438 -0.03591 -0.05928 129 3PY -0.25361 -0.21978 -0.24499 0.08897 -0.12063 130 3PZ -0.10564 -0.11831 -0.17594 -0.03695 0.00255 131 4XX 0.01925 0.00072 -0.00133 -0.01310 0.00053 132 4YY 0.01186 -0.00341 0.00169 -0.00217 -0.00324 133 4ZZ 0.01457 -0.00450 0.01527 -0.00811 0.00993 134 4XY 0.00181 0.00789 -0.00097 0.00165 -0.01241 135 4XZ -0.00325 -0.01126 -0.00534 -0.00520 -0.00481 136 4YZ 0.00582 -0.00443 -0.00087 -0.00226 -0.00829 137 17 C 1S -0.06699 -0.04092 -0.08956 0.00002 0.00001 138 2S 0.09595 0.04931 0.10976 -0.00003 0.00000 139 2PX -0.04054 -0.06519 -0.10011 0.00002 0.00001 140 2PY 0.00001 0.00000 0.00001 0.08501 0.07958 141 2PZ -0.08612 -0.17305 0.19104 0.00004 -0.00013 142 3S 0.94621 0.54200 1.51309 -0.00022 -0.00032 143 3PX -0.31593 -0.27790 -0.49523 0.00009 0.00006 144 3PY 0.00005 -0.00005 -0.00007 0.14787 -0.24831 145 3PZ -0.24167 -0.62209 0.29350 0.00012 -0.00029 146 4XX 0.00788 -0.00046 0.01009 0.00000 0.00000 147 4YY -0.01125 -0.01500 -0.01362 0.00000 0.00000 148 4ZZ -0.00276 0.01586 -0.00455 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.01157 0.00583 150 4XZ -0.01879 -0.00922 -0.00656 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00657 -0.00399 152 18 C 1S -0.03492 0.02736 0.06132 -0.03219 0.02302 153 2S 0.05135 -0.04872 -0.07637 0.02775 -0.02252 154 2PX -0.02733 -0.07544 0.01096 0.10085 -0.06201 155 2PY 0.01261 -0.05772 -0.11690 -0.04457 0.21081 156 2PZ 0.10872 -0.03557 -0.07074 -0.04459 0.06428 157 3S 0.60634 -0.41703 -1.04354 0.70487 -0.44952 158 3PX -0.23545 -0.27619 0.20572 0.11676 -0.28444 159 3PY 0.15371 -0.22690 -0.34037 -0.17727 0.79290 160 3PZ 0.42975 -0.22642 -0.30042 -0.13222 0.21869 161 4XX -0.00947 -0.00420 0.01594 -0.00622 -0.00240 162 4YY 0.01264 0.00148 -0.00051 -0.00662 0.01691 163 4ZZ -0.00053 0.00371 -0.00434 0.00943 -0.01084 164 4XY 0.00004 0.00635 0.00210 0.00385 -0.00191 165 4XZ 0.00616 0.00559 -0.00302 -0.00787 0.00533 166 4YZ -0.01381 0.02209 0.01501 -0.00019 0.00209 167 19 H 1S -0.01210 0.07058 -0.05332 0.00000 0.00002 168 2S -0.25196 0.46504 -1.33924 0.00001 0.00057 169 20 H 1S 0.01861 0.01159 0.05997 -0.00001 -0.00001 170 2S -0.25617 -0.16304 0.05176 0.00006 -0.00010 171 21 O 1S 0.03799 0.00931 0.00800 0.01646 -0.00386 172 2S -0.04467 -0.03039 0.00248 -0.01875 -0.00348 173 2PX 0.03291 -0.09620 -0.11182 0.00945 0.01050 174 2PY 0.13433 0.08251 0.08342 0.07115 -0.03823 175 2PZ -0.05938 -0.06069 -0.08661 0.03342 0.00421 176 3S -0.54074 -0.06696 -0.17367 -0.23039 0.14091 177 3PX 0.05969 -0.26858 -0.22428 0.03591 0.05946 178 3PY 0.25365 0.21975 0.24496 0.08882 -0.12062 179 3PZ -0.10555 -0.11828 -0.17601 0.03698 -0.00245 180 4XX 0.01925 0.00072 -0.00133 0.01309 -0.00052 181 4YY 0.01186 -0.00341 0.00170 0.00216 0.00326 182 4ZZ 0.01457 -0.00450 0.01527 0.00810 -0.00992 183 4XY -0.00181 -0.00789 0.00096 0.00165 -0.01242 184 4XZ -0.00325 -0.01126 -0.00534 0.00520 0.00481 185 4YZ -0.00582 0.00443 0.00086 -0.00226 -0.00830 186 22 H 1S 0.00768 -0.04264 -0.05005 0.01084 -0.03178 187 2S 0.13741 0.03165 0.19596 -0.32427 0.01788 188 23 H 1S 0.00768 -0.04265 -0.05004 -0.01085 0.03184 189 2S 0.13811 0.03143 0.19507 0.32424 -0.01807 61 62 63 64 65 V V V V V Eigenvalues -- 0.24679 0.25519 0.28056 0.31703 0.34527 1 1 C 1S -0.02177 0.00545 0.04921 0.02135 -0.00743 2 2S -0.02013 -0.01927 -0.07036 0.01363 0.02074 3 2PX 0.10442 -0.00888 -0.12032 0.10931 0.10795 4 2PY 0.02104 -0.00276 0.06028 0.10083 0.11866 5 2PZ 0.01712 -0.01973 -0.04260 -0.09372 0.14208 6 3S 0.53956 -0.06657 -1.36077 -1.10137 -0.12327 7 3PX 0.43551 -0.03602 -0.46166 0.24753 0.81845 8 3PY 0.15658 0.09754 1.03945 0.92956 0.86332 9 3PZ 0.15448 0.05693 -0.21945 -0.23393 0.75733 10 4XX -0.01807 -0.00343 -0.01220 -0.02005 -0.00113 11 4YY -0.00101 -0.00134 0.00653 0.01260 0.01196 12 4ZZ 0.00698 0.00292 0.00306 0.01003 -0.00640 13 4XY -0.01635 0.00173 -0.00352 0.00317 0.00601 14 4XZ -0.00887 -0.00167 -0.01578 0.00057 -0.01114 15 4YZ -0.00091 -0.00300 -0.00077 -0.00080 0.00241 16 2 C 1S -0.02176 -0.00546 -0.04921 -0.02135 0.00743 17 2S -0.02015 0.01928 0.07036 -0.01364 -0.02073 18 2PX 0.10439 0.00889 0.12037 -0.10929 -0.10794 19 2PY -0.02107 -0.00280 0.06029 0.10085 0.11866 20 2PZ 0.01706 0.01974 0.04260 0.09372 -0.14207 21 3S 0.53932 0.06683 1.36082 1.10126 0.12331 22 3PX 0.43531 0.03610 0.46196 -0.24741 -0.81839 23 3PY -0.15680 0.09743 1.03937 0.92963 0.86344 24 3PZ 0.15432 -0.05688 0.21949 0.23392 -0.75725 25 4XX -0.01807 0.00343 0.01219 0.02005 0.00113 26 4YY -0.00101 0.00134 -0.00652 -0.01260 -0.01196 27 4ZZ 0.00698 -0.00292 -0.00306 -0.01002 0.00639 28 4XY 0.01636 0.00174 -0.00352 0.00316 0.00601 29 4XZ -0.00887 0.00167 0.01578 -0.00057 0.01114 30 4YZ 0.00092 -0.00300 -0.00078 -0.00080 0.00241 31 3 C 1S 0.03533 -0.01838 -0.05735 -0.02211 -0.03974 32 2S -0.02973 0.02125 0.05969 0.03820 0.02029 33 2PX 0.07967 0.00073 0.06834 0.06997 -0.20312 34 2PY -0.10962 0.01738 0.09746 0.03968 0.05524 35 2PZ 0.14318 0.05564 0.04417 -0.18155 0.16718 36 3S -0.65590 0.43134 1.17693 0.30913 1.08358 37 3PX 0.16048 -0.06845 0.77911 0.35883 -1.18331 38 3PY -0.50488 0.09005 0.41891 -0.05243 0.49827 39 3PZ 0.52351 0.35670 0.33627 -0.59412 0.65425 40 4XX 0.01125 0.00335 -0.00215 -0.02673 -0.00870 41 4YY -0.00162 0.00653 0.00869 0.00891 0.00650 42 4ZZ -0.00132 -0.01039 -0.01212 0.01422 -0.00076 43 4XY -0.00396 0.01215 -0.02431 -0.00899 0.00385 44 4XZ -0.00441 0.00344 0.00789 0.00112 -0.02047 45 4YZ -0.00478 -0.02213 -0.00600 -0.00278 -0.00412 46 4 C 1S 0.03108 0.03025 0.03883 -0.00848 0.02961 47 2S -0.04250 -0.02802 -0.01567 0.02217 0.00054 48 2PX -0.03061 -0.01886 -0.00362 0.04490 0.09742 49 2PY 0.08737 -0.14490 0.01788 -0.10510 0.08553 50 2PZ -0.02830 0.22459 0.13720 -0.07942 0.08009 51 3S -0.60886 -0.43863 -0.84604 0.12718 -0.79739 52 3PX -0.24177 -0.08912 0.00203 0.11771 0.49188 53 3PY 0.25340 -0.69603 -0.15869 -0.40593 0.14811 54 3PZ -0.08467 0.81162 0.80024 -0.31183 0.78660 55 4XX 0.00355 -0.00794 -0.00655 -0.00178 -0.00488 56 4YY 0.00365 0.01164 0.00085 0.00653 -0.00388 57 4ZZ -0.00265 0.00080 0.01142 -0.00294 0.01197 58 4XY -0.01386 0.00155 -0.00396 -0.00293 0.00206 59 4XZ 0.00859 -0.00484 -0.00400 -0.00162 0.02358 60 4YZ 0.00965 -0.00645 -0.00545 -0.00146 -0.00123 61 5 C 1S 0.03111 -0.03024 -0.03882 0.00848 -0.02961 62 2S -0.04251 0.02801 0.01565 -0.02218 -0.00053 63 2PX -0.03067 0.01882 0.00362 -0.04491 -0.09740 64 2PY -0.08720 -0.14491 0.01788 -0.10510 0.08553 65 2PZ -0.02827 -0.22461 -0.13717 0.07944 -0.08012 66 3S -0.60939 0.43844 0.84597 -0.12717 0.79739 67 3PX -0.24200 0.08891 -0.00200 -0.11770 -0.49194 68 3PY -0.25261 -0.69604 -0.15872 -0.40595 0.14824 69 3PZ -0.08447 -0.81162 -0.80023 0.31179 -0.78660 70 4XX 0.00355 0.00794 0.00655 0.00178 0.00488 71 4YY 0.00366 -0.01164 -0.00085 -0.00653 0.00388 72 4ZZ -0.00266 -0.00080 -0.01142 0.00294 -0.01197 73 4XY 0.01386 0.00155 -0.00397 -0.00293 0.00206 74 4XZ 0.00859 0.00484 0.00400 0.00163 -0.02358 75 4YZ -0.00965 -0.00645 -0.00546 -0.00146 -0.00122 76 6 C 1S 0.03533 0.01837 0.05738 0.02213 0.03973 77 2S -0.02972 -0.02126 -0.05969 -0.03818 -0.02031 78 2PX 0.07971 -0.00066 -0.06837 -0.07000 0.20314 79 2PY 0.10954 0.01739 0.09750 0.03967 0.05523 80 2PZ 0.14316 -0.05564 -0.04406 0.18160 -0.16721 81 3S -0.65614 -0.43123 -1.17785 -0.30975 -1.08301 82 3PX 0.16068 0.06881 -0.77958 -0.35937 1.18376 83 3PY 0.50460 0.09000 0.41927 -0.05236 0.49815 84 3PZ 0.52360 -0.35663 -0.33578 0.59432 -0.65450 85 4XX 0.01125 -0.00335 0.00215 0.02674 0.00870 86 4YY -0.00162 -0.00653 -0.00869 -0.00891 -0.00650 87 4ZZ -0.00132 0.01038 0.01212 -0.01422 0.00076 88 4XY 0.00397 0.01216 -0.02432 -0.00899 0.00385 89 4XZ -0.00441 -0.00344 -0.00789 -0.00112 0.02047 90 4YZ 0.00479 -0.02213 -0.00599 -0.00278 -0.00412 91 7 H 1S -0.01279 0.02884 0.03689 0.03418 0.03499 92 2S -0.30342 0.01485 0.12473 -0.05001 0.12213 93 8 H 1S 0.00785 0.01019 0.04897 0.03211 0.05290 94 2S 0.18659 0.03915 0.56793 0.06987 -0.32854 95 9 H 1S 0.00786 -0.01017 -0.04899 -0.03213 -0.05289 96 2S 0.18681 -0.03923 -0.56780 -0.06984 0.32851 97 10 H 1S -0.01282 -0.02883 -0.03691 -0.03420 -0.03497 98 2S -0.30317 -0.01485 -0.12475 0.05006 -0.12214 99 11 H 1S -0.06390 0.02303 -0.01602 -0.01004 0.06531 100 2S 0.10061 0.70622 0.09852 -0.13022 -0.28711 101 12 H 1S 0.05367 0.03823 0.03951 0.02265 -0.03962 102 2S 0.61705 0.46362 0.14905 0.23787 0.30487 103 13 H 1S -0.06387 -0.02304 0.01600 0.01003 -0.06531 104 2S 0.10104 -0.70624 -0.09854 0.13021 0.28714 105 14 H 1S 0.05368 -0.03822 -0.03951 -0.02264 0.03963 106 2S 0.61707 -0.46343 -0.14906 -0.23788 -0.30481 107 15 C 1S -0.02614 -0.05588 0.04364 0.07633 0.01899 108 2S 0.05519 0.08252 -0.04238 -0.12035 -0.00605 109 2PX -0.01995 0.01359 0.16529 -0.09779 -0.20303 110 2PY -0.06248 0.24677 -0.07230 0.14670 -0.17265 111 2PZ 0.07754 0.16215 -0.13572 -0.18867 0.08383 112 3S 0.35148 0.82869 -0.88886 -1.11918 -0.38144 113 3PX -0.31949 0.12243 0.82681 -0.21011 -0.73644 114 3PY -0.03065 1.01922 -0.42642 0.33127 -0.86060 115 3PZ 0.14952 0.52070 -0.59890 -0.49130 0.22703 116 4XX -0.00667 0.00575 -0.00263 0.02644 0.00040 117 4YY -0.00136 -0.01987 0.00771 -0.00535 0.00980 118 4ZZ 0.00313 0.01015 0.00326 -0.01241 -0.01033 119 4XY 0.00561 -0.00283 -0.00664 -0.00051 -0.00479 120 4XZ 0.00434 -0.00447 -0.00732 0.00904 0.00830 121 4YZ 0.00550 -0.00504 0.00098 0.00060 0.00103 122 16 O 1S -0.03277 0.02334 -0.00070 -0.01559 -0.01211 123 2S 0.02118 -0.01428 -0.00771 0.04125 0.03103 124 2PX 0.14240 -0.01041 0.05923 -0.26683 -0.09603 125 2PY 0.17374 -0.08646 0.04797 -0.02859 -0.01334 126 2PZ -0.05318 -0.00285 0.09308 -0.12725 -0.04370 127 3S 0.58299 -0.43289 0.05469 0.14005 0.22363 128 3PX 0.18655 0.01490 0.14457 -0.51026 -0.11748 129 3PY 0.37303 -0.22092 0.10324 -0.09562 0.09847 130 3PZ -0.06429 -0.08399 0.23800 -0.24170 -0.12292 131 4XX -0.00942 0.01836 -0.00934 -0.01054 0.00609 132 4YY -0.01736 0.00320 0.00433 0.00119 0.00869 133 4ZZ -0.02083 0.01185 -0.00209 0.00697 -0.00528 134 4XY -0.00760 -0.01079 0.01169 -0.00558 0.00972 135 4XZ 0.01150 0.00002 -0.00031 0.00077 0.00960 136 4YZ 0.00212 -0.00663 0.00695 -0.00350 0.01422 137 17 C 1S 0.04535 0.00000 0.00000 0.00000 0.00000 138 2S -0.07278 -0.00001 0.00000 0.00001 -0.00001 139 2PX 0.04985 0.00001 0.00001 0.00000 -0.00001 140 2PY -0.00002 -0.04807 0.02359 -0.17816 -0.18037 141 2PZ 0.32068 0.00003 -0.00001 -0.00003 0.00001 142 3S -0.49323 0.00005 -0.00009 -0.00004 0.00005 143 3PX 0.21570 0.00001 0.00003 -0.00001 0.00000 144 3PY -0.00013 -0.46135 0.50898 -0.74937 0.01882 145 3PZ 1.04680 0.00006 0.00008 -0.00002 -0.00002 146 4XX -0.00430 0.00000 0.00000 0.00000 0.00000 147 4YY 0.01712 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.01696 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.01045 0.00485 -0.00238 -0.01075 150 4XZ 0.01693 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 -0.00404 0.00409 -0.01768 -0.00896 152 18 C 1S -0.02613 0.05589 -0.04367 -0.07636 -0.01897 153 2S 0.05517 -0.08253 0.04242 0.12037 0.00605 154 2PX -0.01994 -0.01359 -0.16532 0.09781 0.20302 155 2PY 0.06252 0.24678 -0.07227 0.14669 -0.17265 156 2PZ 0.07751 -0.16214 0.13576 0.18871 -0.08386 157 3S 0.35132 -0.82900 0.88982 1.11997 0.38076 158 3PX -0.31944 -0.12237 -0.82727 0.20983 0.73671 159 3PY 0.03085 1.01918 -0.42621 0.33147 -0.86082 160 3PZ 0.14944 -0.52072 0.59919 0.49158 -0.22733 161 4XX -0.00667 -0.00575 0.00262 -0.02645 -0.00040 162 4YY -0.00136 0.01987 -0.00771 0.00535 -0.00980 163 4ZZ 0.00312 -0.01015 -0.00325 0.01241 0.01032 164 4XY -0.00561 -0.00283 -0.00664 -0.00051 -0.00479 165 4XZ 0.00434 0.00447 0.00732 -0.00904 -0.00830 166 4YZ -0.00550 -0.00503 0.00096 0.00059 0.00104 167 19 H 1S -0.08544 -0.00001 -0.00001 -0.00001 0.00001 168 2S -1.01723 -0.00014 0.00000 0.00000 -0.00002 169 20 H 1S -0.01463 0.00000 0.00000 0.00000 0.00000 170 2S 0.41819 0.00001 0.00001 0.00001 0.00000 171 21 O 1S -0.03277 -0.02335 0.00070 0.01559 0.01211 172 2S 0.02119 0.01429 0.00770 -0.04126 -0.03103 173 2PX 0.14240 0.01040 -0.05917 0.26687 0.09602 174 2PY -0.17376 -0.08649 0.04797 -0.02861 -0.01334 175 2PZ -0.05318 0.00283 -0.09310 0.12723 0.04371 176 3S 0.58304 0.43303 -0.05464 -0.14010 -0.22364 177 3PX 0.18658 -0.01494 -0.14447 0.51035 0.11743 178 3PY -0.37308 -0.22097 0.10319 -0.09570 0.09850 179 3PZ -0.06429 0.08394 -0.23802 0.24168 0.12295 180 4XX -0.00942 -0.01836 0.00935 0.01055 -0.00609 181 4YY -0.01736 -0.00320 -0.00433 -0.00119 -0.00870 182 4ZZ -0.02083 -0.01185 0.00209 -0.00697 0.00528 183 4XY 0.00759 -0.01079 0.01169 -0.00558 0.00972 184 4XZ 0.01150 -0.00002 0.00031 -0.00076 -0.00960 185 4YZ -0.00212 -0.00663 0.00695 -0.00351 0.01422 186 22 H 1S 0.02600 -0.04038 -0.02307 0.01609 0.01071 187 2S 0.04762 -0.72096 0.38007 -0.09827 -0.11750 188 23 H 1S 0.02600 0.04037 0.02312 -0.01606 -0.01075 189 2S 0.04771 0.72096 -0.38013 0.09819 0.11753 66 67 68 69 70 V V V V V Eigenvalues -- 0.39847 0.42230 0.48772 0.50023 0.51631 1 1 C 1S 0.04680 0.08301 0.01015 0.00120 -0.00844 2 2S -0.01705 -0.00267 0.28198 0.02184 -0.14089 3 2PX -0.18833 -0.08228 -0.15706 -0.08746 0.09213 4 2PY -0.05240 0.19151 -0.30768 -0.24020 0.17240 5 2PZ -0.09131 0.00077 -0.01713 -0.15607 -0.03298 6 3S -1.21031 -3.57749 -0.26479 0.03961 0.10754 7 3PX -1.56941 -0.79602 0.14463 0.12058 -0.09486 8 3PY -0.38877 2.68767 0.51605 0.39257 -0.28392 9 3PZ -0.65323 -0.39482 0.04460 0.15939 0.08883 10 4XX 0.01020 -0.00733 0.00388 -0.03556 -0.00383 11 4YY 0.00590 0.02094 0.06649 0.02719 -0.03539 12 4ZZ -0.00913 -0.00834 -0.01634 -0.00753 0.01362 13 4XY -0.00358 -0.00825 -0.01748 0.00485 -0.00840 14 4XZ 0.00944 -0.00444 0.00833 -0.01394 -0.00523 15 4YZ -0.00510 -0.00360 -0.01885 0.00484 -0.01246 16 2 C 1S -0.04680 -0.08302 0.01015 0.00120 -0.00844 17 2S 0.01708 0.00267 0.28197 0.02184 -0.14091 18 2PX 0.18832 0.08231 -0.15704 -0.08744 0.09212 19 2PY -0.05243 0.19148 0.30774 0.24022 -0.17238 20 2PZ 0.09131 -0.00075 -0.01714 -0.15604 -0.03302 21 3S 1.21020 3.57755 -0.26453 0.03948 0.10783 22 3PX 1.56934 0.79636 0.14453 0.12052 -0.09473 23 3PY -0.38894 2.68757 -0.51579 -0.39273 0.28411 24 3PZ 0.65319 0.39496 0.04455 0.15937 0.08884 25 4XX -0.01021 0.00733 0.00388 -0.03556 -0.00383 26 4YY -0.00590 -0.02094 0.06648 0.02719 -0.03539 27 4ZZ 0.00913 0.00834 -0.01634 -0.00753 0.01362 28 4XY -0.00358 -0.00826 0.01748 -0.00484 0.00839 29 4XZ -0.00943 0.00444 0.00833 -0.01394 -0.00523 30 4YZ -0.00510 -0.00360 0.01885 -0.00484 0.01245 31 3 C 1S 0.05068 0.07509 -0.01200 -0.00872 0.00981 32 2S -0.02133 -0.05446 0.01878 0.02481 0.03051 33 2PX 0.12341 -0.15071 0.08420 0.11233 0.00920 34 2PY -0.07550 -0.10559 -0.05891 -0.00379 0.02768 35 2PZ 0.23961 -0.08281 0.07512 0.10437 0.22254 36 3S -1.66974 -1.84304 0.02027 0.08895 -0.32405 37 3PX 0.83306 -0.32842 -0.22236 -0.06534 0.02028 38 3PY -0.90772 -1.38678 0.24359 0.21367 -0.29187 39 3PZ 1.23925 -0.18443 -0.14511 -0.23575 -0.35936 40 4XX 0.01077 0.00231 -0.03126 -0.00881 -0.02290 41 4YY -0.00388 0.00400 0.01441 -0.02700 0.02541 42 4ZZ -0.00899 -0.01005 0.00729 0.04018 0.00842 43 4XY -0.01002 -0.00991 0.02195 0.01724 -0.02885 44 4XZ 0.00433 -0.00928 0.00423 -0.02376 0.02944 45 4YZ -0.01421 -0.01223 0.02469 0.02223 0.02634 46 4 C 1S -0.00751 -0.03447 0.00400 0.00237 -0.00180 47 2S -0.03203 -0.01895 -0.02479 0.11140 -0.06930 48 2PX -0.00552 0.03753 -0.21495 0.15520 0.07638 49 2PY 0.13872 0.01000 -0.15892 -0.00021 -0.33063 50 2PZ 0.16096 -0.01433 -0.09252 -0.23338 -0.02421 51 3S 0.37277 1.16527 -0.04820 -0.11805 0.14847 52 3PX -0.11446 0.10556 0.24421 -0.17461 -0.17018 53 3PY 0.86436 0.35849 0.18029 -0.03488 0.43783 54 3PZ 0.22549 -1.03829 0.14701 0.29151 -0.05655 55 4XX 0.00091 0.02095 0.00445 -0.01212 0.01615 56 4YY -0.00647 -0.00078 -0.03332 0.01756 -0.06904 57 4ZZ 0.00327 -0.02239 0.02075 0.02885 0.03768 58 4XY -0.00253 -0.00010 0.02742 -0.02427 -0.01514 59 4XZ -0.00620 0.00956 -0.03345 0.03967 0.00042 60 4YZ 0.00477 0.00058 -0.00397 0.01240 0.01382 61 5 C 1S 0.00751 0.03447 0.00401 0.00236 -0.00180 62 2S 0.03203 0.01897 -0.02479 0.11141 -0.06929 63 2PX 0.00553 -0.03750 -0.21494 0.15521 0.07640 64 2PY 0.13874 0.00999 0.15894 0.00022 0.33063 65 2PZ -0.16096 0.01430 -0.09251 -0.23338 -0.02423 66 3S -0.37271 -1.16535 -0.04833 -0.11799 0.14834 67 3PX 0.11455 -0.10554 0.24414 -0.17458 -0.17029 68 3PY 0.86438 0.35845 -0.18028 0.03484 -0.43769 69 3PZ -0.22547 1.03834 0.14715 0.29143 -0.05645 70 4XX -0.00091 -0.02095 0.00444 -0.01211 0.01615 71 4YY 0.00647 0.00079 -0.03332 0.01756 -0.06904 72 4ZZ -0.00326 0.02239 0.02075 0.02884 0.03769 73 4XY -0.00252 -0.00010 -0.02743 0.02427 0.01513 74 4XZ 0.00620 -0.00956 -0.03345 0.03968 0.00041 75 4YZ 0.00477 0.00058 0.00397 -0.01240 -0.01383 76 6 C 1S -0.05069 -0.07509 -0.01201 -0.00872 0.00980 77 2S 0.02133 0.05443 0.01877 0.02483 0.03049 78 2PX -0.12344 0.15066 0.08420 0.11232 0.00919 79 2PY -0.07546 -0.10560 0.05890 0.00377 -0.02768 80 2PZ -0.23962 0.08280 0.07517 0.10434 0.22255 81 3S 1.67005 1.84350 0.02045 0.08886 -0.32389 82 3PX -0.83306 0.32867 -0.22217 -0.06544 0.02045 83 3PY -0.90766 -1.38693 -0.24367 -0.21358 0.29172 84 3PZ -1.23953 0.18428 -0.14512 -0.23577 -0.35946 85 4XX -0.01077 -0.00232 -0.03127 -0.00881 -0.02290 86 4YY 0.00389 -0.00400 0.01442 -0.02699 0.02541 87 4ZZ 0.00898 0.01005 0.00729 0.04018 0.00842 88 4XY -0.01001 -0.00991 -0.02195 -0.01724 0.02885 89 4XZ -0.00433 0.00928 0.00423 -0.02376 0.02945 90 4YZ -0.01422 -0.01223 -0.02469 -0.02224 -0.02634 91 7 H 1S -0.01627 0.05853 0.04469 -0.12441 0.09135 92 2S -0.22460 -0.40561 0.02332 0.13398 -0.14078 93 8 H 1S -0.09178 -0.04097 0.14650 -0.01512 -0.03648 94 2S 0.61720 0.89285 -0.07189 0.02169 -0.00289 95 9 H 1S 0.09179 0.04098 0.14650 -0.01511 -0.03647 96 2S -0.61719 -0.89283 -0.07191 0.02173 -0.00295 97 10 H 1S 0.01628 -0.05852 0.04469 -0.12441 0.09137 98 2S 0.22459 0.40562 0.02332 0.13398 -0.14077 99 11 H 1S -0.01866 -0.01685 0.15957 -0.19352 0.01204 100 2S 0.06345 -0.25544 -0.09454 0.07749 -0.04806 101 12 H 1S 0.01945 -0.06466 -0.08836 0.08765 0.07760 102 2S -0.04227 0.04421 0.04508 0.01178 0.02631 103 13 H 1S 0.01868 0.01684 0.15957 -0.19352 0.01202 104 2S -0.06345 0.25550 -0.09449 0.07745 -0.04799 105 14 H 1S -0.01945 0.06466 -0.08834 0.08764 0.07763 106 2S 0.04226 -0.04422 0.04506 0.01179 0.02628 107 15 C 1S 0.01981 -0.05636 0.01434 -0.00810 -0.00136 108 2S -0.07947 0.09744 -0.06815 0.07892 -0.05578 109 2PX -0.23098 0.04613 -0.05781 -0.10221 0.21019 110 2PY -0.00864 0.02659 0.04517 0.11890 0.21580 111 2PZ -0.08606 0.17043 -0.18804 0.08187 -0.16528 112 3S 0.15429 1.18787 0.09555 -0.08634 0.17449 113 3PX -1.23123 -0.40347 0.11736 0.33889 -0.29387 114 3PY 0.13609 0.28971 -0.09275 -0.10885 -0.25576 115 3PZ -0.25300 0.65342 0.22396 0.07875 0.35454 116 4XX -0.01112 -0.00172 0.00548 0.01110 -0.02952 117 4YY 0.00184 -0.00109 -0.01469 0.04206 0.03368 118 4ZZ 0.00563 0.00515 0.02122 -0.04148 -0.01709 119 4XY 0.00017 0.00362 -0.00846 0.00559 -0.00363 120 4XZ 0.00915 0.00728 0.00494 -0.00134 0.01009 121 4YZ -0.00538 0.00106 0.01929 -0.02073 0.02666 122 16 O 1S -0.02385 0.01310 -0.00675 0.00319 -0.00661 123 2S 0.00399 -0.03885 0.11543 -0.05327 -0.03871 124 2PX -0.09534 0.12782 -0.03206 -0.09534 0.03350 125 2PY 0.02095 0.01202 0.02843 -0.09950 -0.07177 126 2PZ -0.14315 0.01425 -0.05572 0.06578 -0.07379 127 3S 0.52663 -0.14406 -0.27607 0.19895 0.37970 128 3PX -0.35696 0.17067 0.09622 0.03059 0.06952 129 3PY 0.02610 -0.04268 -0.01670 0.15092 0.24518 130 3PZ -0.25667 -0.02550 -0.03374 0.07551 -0.08960 131 4XX -0.01094 0.01169 0.01341 -0.03648 -0.02171 132 4YY -0.01352 -0.00917 0.01989 0.03942 0.03411 133 4ZZ -0.02092 -0.00885 0.04219 -0.02640 -0.03435 134 4XY 0.00810 -0.01130 -0.00625 0.01511 0.00427 135 4XZ -0.00641 -0.00547 -0.01095 0.01560 0.02659 136 4YZ -0.00342 -0.01071 0.00335 0.01449 0.01754 137 17 C 1S 0.00000 0.00000 0.00612 -0.01208 -0.00767 138 2S -0.00001 -0.00001 -0.06245 0.29084 0.20390 139 2PX 0.00001 -0.00001 0.23003 -0.40684 -0.09766 140 2PY -0.09007 0.16496 0.00000 0.00001 0.00004 141 2PZ 0.00000 0.00003 0.00497 -0.09281 -0.32893 142 3S 0.00002 0.00003 0.17387 -0.63630 -0.51612 143 3PX 0.00000 0.00000 -0.34084 0.84632 0.21850 144 3PY -0.30764 -0.06334 -0.00001 -0.00002 -0.00006 145 3PZ -0.00002 -0.00005 0.22088 0.14187 0.78670 146 4XX 0.00000 0.00000 0.03463 -0.00436 0.02702 147 4YY 0.00000 0.00000 -0.00362 -0.02271 -0.02366 148 4ZZ 0.00000 0.00000 -0.02435 0.02327 -0.02054 149 4XY -0.00377 0.00083 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00690 0.01490 0.00149 151 4YZ 0.00340 0.01529 0.00000 0.00000 0.00000 152 18 C 1S -0.01981 0.05637 0.01434 -0.00810 -0.00136 153 2S 0.07946 -0.09742 -0.06814 0.07889 -0.05581 154 2PX 0.23096 -0.04618 -0.05780 -0.10223 0.21018 155 2PY -0.00868 0.02663 -0.04519 -0.11884 -0.21584 156 2PZ 0.08604 -0.17041 -0.18805 0.08183 -0.16536 157 3S -0.15454 -1.18837 0.09532 -0.08618 0.17441 158 3PX 1.23147 0.40370 0.11741 0.33896 -0.29382 159 3PY 0.13602 0.28967 0.09277 0.10873 0.25575 160 3PZ 0.25301 -0.65363 0.22385 0.07891 0.35465 161 4XX 0.01112 0.00172 0.00548 0.01109 -0.02952 162 4YY -0.00184 0.00109 -0.01469 0.04207 0.03368 163 4ZZ -0.00563 -0.00515 0.02122 -0.04148 -0.01710 164 4XY 0.00017 0.00363 0.00846 -0.00559 0.00363 165 4XZ -0.00915 -0.00728 0.00494 -0.00134 0.01009 166 4YZ -0.00538 0.00107 -0.01929 0.02074 -0.02665 167 19 H 1S 0.00000 0.00001 -0.10119 0.03225 -0.11957 168 2S 0.00000 0.00000 -0.21464 0.14483 -0.16282 169 20 H 1S 0.00000 -0.00001 0.13152 -0.11567 0.04252 170 2S -0.00002 0.00001 0.00460 -0.15912 0.06792 171 21 O 1S 0.02385 -0.01310 -0.00675 0.00319 -0.00661 172 2S -0.00398 0.03885 0.11543 -0.05326 -0.03870 173 2PX 0.09532 -0.12784 -0.03207 -0.09534 0.03349 174 2PY 0.02093 0.01201 -0.02841 0.09949 0.07179 175 2PZ 0.14315 -0.01423 -0.05572 0.06578 -0.07379 176 3S -0.52671 0.14407 -0.27604 0.19889 0.37968 177 3PX 0.35696 -0.17073 0.09619 0.03061 0.06952 178 3PY 0.02609 -0.04265 0.01670 -0.15092 -0.24517 179 3PZ 0.25669 0.02552 -0.03374 0.07550 -0.08963 180 4XX 0.01094 -0.01169 0.01341 -0.03648 -0.02171 181 4YY 0.01352 0.00917 0.01989 0.03942 0.03412 182 4ZZ 0.02092 0.00885 0.04219 -0.02640 -0.03435 183 4XY 0.00810 -0.01130 0.00625 -0.01511 -0.00428 184 4XZ 0.00640 0.00547 -0.01095 0.01560 0.02659 185 4YZ -0.00342 -0.01071 -0.00335 -0.01448 -0.01754 186 22 H 1S -0.02956 0.01292 0.11554 -0.11692 0.05284 187 2S 0.11649 -0.23669 -0.03891 0.20503 0.06921 188 23 H 1S 0.02955 -0.01295 0.11554 -0.11693 0.05283 189 2S -0.11646 0.23666 -0.03885 0.20498 0.06921 71 72 73 74 75 V V V V V Eigenvalues -- 0.53852 0.55202 0.55504 0.56426 0.59578 1 1 C 1S 0.00249 0.01511 -0.00710 0.00119 0.00647 2 2S 0.24878 0.01170 0.16048 -0.15609 0.04338 3 2PX 0.04580 -0.01924 -0.00863 -0.16566 -0.18911 4 2PY 0.04766 0.00061 0.09167 -0.08783 0.03180 5 2PZ 0.00655 0.01432 0.35755 0.32790 0.24040 6 3S -0.44165 -0.43022 -0.33208 0.23813 -0.08076 7 3PX -0.05928 -0.25569 -0.11711 0.07527 0.20985 8 3PY -0.11932 0.21956 -0.16207 0.14655 -0.02655 9 3PZ -0.05308 -0.15618 -0.31276 -0.32955 -0.20730 10 4XX 0.03067 0.00639 0.00655 -0.01655 0.01640 11 4YY 0.02625 0.00028 0.01142 -0.01050 -0.00068 12 4ZZ -0.00533 0.00247 -0.00079 -0.00443 0.00217 13 4XY -0.01181 -0.00196 0.02994 0.03272 -0.04225 14 4XZ 0.02593 0.00771 0.00223 -0.03214 0.01884 15 4YZ -0.00141 0.00046 -0.01641 -0.00815 -0.04392 16 2 C 1S 0.00249 -0.01511 -0.00708 0.00117 0.00766 17 2S 0.24879 -0.01164 0.16047 -0.15611 0.04161 18 2PX 0.04582 0.01927 -0.00867 -0.16566 -0.18968 19 2PY -0.04767 0.00055 -0.09173 0.08795 -0.04360 20 2PZ 0.00652 -0.01425 0.35756 0.32789 0.23592 21 3S -0.44159 0.43010 -0.33235 0.23848 -0.07570 22 3PX -0.05929 0.25566 -0.11714 0.07535 0.22725 23 3PY 0.11942 0.21960 0.16195 -0.14647 0.03845 24 3PZ -0.05306 0.15614 -0.31280 -0.32955 -0.19908 25 4XX 0.03067 -0.00639 0.00654 -0.01656 0.01610 26 4YY 0.02625 -0.00028 0.01144 -0.01052 0.00265 27 4ZZ -0.00533 -0.00247 -0.00079 -0.00441 0.00104 28 4XY 0.01180 -0.00196 -0.02993 -0.03272 0.04201 29 4XZ 0.02593 -0.00770 0.00224 -0.03216 0.02052 30 4YZ 0.00141 0.00047 0.01641 0.00815 0.04359 31 3 C 1S -0.00650 0.01652 0.00413 -0.01189 0.02456 32 2S 0.00274 -0.05695 -0.09278 0.14389 -0.20945 33 2PX -0.06938 0.02639 -0.22746 0.24831 -0.12136 34 2PY -0.11938 -0.08515 -0.09259 0.17887 -0.18923 35 2PZ -0.15646 -0.06728 0.10144 -0.02823 -0.07686 36 3S 0.14359 -0.16551 0.47955 -0.42989 0.54496 37 3PX -0.02849 0.08351 0.21223 -0.45618 0.24023 38 3PY 0.30450 -0.09645 0.42125 -0.35842 0.27976 39 3PZ 0.05707 -0.03172 -0.13216 0.17240 0.23327 40 4XX 0.00343 -0.00338 0.00465 0.01821 -0.03026 41 4YY 0.02165 0.00613 -0.04418 -0.02150 0.04656 42 4ZZ -0.02706 -0.00072 0.03848 0.01272 -0.01528 43 4XY -0.00567 0.01082 -0.03231 0.00751 0.00276 44 4XZ 0.01469 0.00028 0.02211 0.00975 -0.02180 45 4YZ -0.02254 -0.00021 0.01462 0.00969 0.01692 46 4 C 1S 0.00824 -0.00626 -0.00349 0.00112 -0.00645 47 2S 0.02041 0.02026 0.10307 -0.02408 0.07407 48 2PX -0.04490 -0.05201 -0.03560 -0.09367 0.05456 49 2PY 0.28554 0.06164 0.08707 0.07775 -0.16283 50 2PZ 0.03720 -0.10500 -0.33389 0.01854 -0.20927 51 3S 0.01457 -0.02767 -0.09583 0.05712 -0.41629 52 3PX 0.03210 -0.11727 0.02602 0.13303 -0.07777 53 3PY -0.43967 -0.02363 -0.18136 -0.01532 0.25096 54 3PZ -0.02942 -0.10475 0.45403 -0.09407 0.24561 55 4XX -0.01214 0.01227 -0.03428 -0.02173 0.01243 56 4YY 0.05203 -0.00632 0.03787 0.00515 -0.01444 57 4ZZ -0.02435 -0.01222 0.01201 0.01218 -0.01027 58 4XY 0.00534 -0.00235 0.01743 0.02180 -0.00648 59 4XZ -0.02145 0.00499 -0.02307 -0.02307 0.01188 60 4YZ -0.02831 -0.00081 0.00744 0.01832 -0.05302 61 5 C 1S 0.00825 0.00626 -0.00349 0.00112 -0.00594 62 2S 0.02038 -0.02022 0.10309 -0.02403 0.07182 63 2PX -0.04491 0.05203 -0.03563 -0.09369 0.05544 64 2PY -0.28552 0.06169 -0.08710 -0.07771 0.16375 65 2PZ 0.03720 0.10487 -0.33393 0.01849 -0.21115 66 3S 0.01460 0.02760 -0.09590 0.05698 -0.41275 67 3PX 0.03213 0.11724 0.02595 0.13313 -0.08781 68 3PY 0.43965 -0.02369 0.18136 0.01540 -0.25374 69 3PZ -0.02932 0.10495 0.45401 -0.09399 0.25760 70 4XX -0.01215 -0.01228 -0.03427 -0.02174 0.01144 71 4YY 0.05203 0.00632 0.03787 0.00516 -0.01435 72 4ZZ -0.02434 0.01223 0.01200 0.01218 -0.00915 73 4XY -0.00533 -0.00235 -0.01742 -0.02179 0.00665 74 4XZ -0.02145 -0.00500 -0.02307 -0.02309 0.01231 75 4YZ 0.02832 -0.00082 -0.00743 -0.01832 0.05313 76 6 C 1S -0.00651 -0.01651 0.00414 -0.01189 0.02410 77 2S 0.00274 0.05686 -0.09281 0.14388 -0.20566 78 2PX -0.06939 -0.02653 -0.22740 0.24816 -0.10350 79 2PY 0.11939 -0.08508 0.09264 -0.17888 0.18492 80 2PZ -0.15636 0.06736 0.10140 -0.02829 -0.07302 81 3S 0.14363 0.16581 0.47921 -0.42929 0.52674 82 3PX -0.02845 -0.08331 0.21205 -0.45582 0.21552 83 3PY -0.30451 -0.09667 -0.42115 0.35815 -0.26759 84 3PZ 0.05699 0.03162 -0.13206 0.17223 0.24103 85 4XX 0.00343 0.00337 0.00466 0.01821 -0.03118 86 4YY 0.02165 -0.00614 -0.04418 -0.02150 0.04694 87 4ZZ -0.02706 0.00073 0.03848 0.01273 -0.01502 88 4XY 0.00567 0.01083 0.03231 -0.00751 -0.00127 89 4XZ 0.01468 -0.00028 0.02211 0.00975 -0.02112 90 4YZ 0.02255 -0.00022 -0.01463 -0.00970 -0.01817 91 7 H 1S 0.05195 0.02801 -0.12923 -0.13148 0.27256 92 2S 0.00657 -0.09898 0.23918 -0.00956 -0.07178 93 8 H 1S 0.13776 -0.02528 -0.03349 -0.20491 0.26747 94 2S 0.00824 0.18106 0.04585 -0.01286 -0.11347 95 9 H 1S 0.13776 0.02531 -0.03352 -0.20483 0.26049 96 2S 0.00822 -0.18106 0.04593 -0.01290 -0.12195 97 10 H 1S 0.05194 -0.02802 -0.12921 -0.13147 0.27342 98 2S 0.00655 0.09908 0.23914 -0.00946 -0.07480 99 11 H 1S 0.07148 0.01551 0.01368 0.04110 0.05321 100 2S -0.05127 0.01571 -0.04904 -0.01259 0.01450 101 12 H 1S -0.04388 -0.05581 -0.19524 -0.10977 0.11353 102 2S 0.06321 -0.19503 0.05509 0.13521 0.00814 103 13 H 1S 0.07149 -0.01550 0.01370 0.04106 0.05718 104 2S -0.05128 -0.01572 -0.04899 -0.01263 0.02281 105 14 H 1S -0.04387 0.05577 -0.19527 -0.10972 0.11168 106 2S 0.06323 0.19499 0.05499 0.13530 0.00137 107 15 C 1S -0.00129 -0.02896 -0.00151 -0.00658 -0.01887 108 2S -0.06159 0.10616 0.05489 0.00135 0.17455 109 2PX -0.11767 -0.00923 -0.04016 0.32204 0.10423 110 2PY 0.07690 0.23212 0.25369 -0.13524 -0.25843 111 2PZ -0.09870 0.05499 -0.02231 -0.02870 0.20333 112 3S 0.03039 0.15503 -0.06710 0.18141 -0.42743 113 3PX 0.26340 0.29895 0.11494 -0.46703 0.01553 114 3PY -0.00799 -0.05865 -0.45290 0.20981 0.28171 115 3PZ 0.26686 0.04583 -0.03142 0.09009 -0.28109 116 4XX -0.01729 0.00409 -0.00927 0.00923 -0.00280 117 4YY 0.00693 -0.01613 0.06044 -0.02088 -0.00194 118 4ZZ -0.00431 0.00573 -0.03638 0.00122 -0.00185 119 4XY -0.02673 -0.01645 -0.00682 0.04967 -0.02240 120 4XZ -0.00765 -0.01006 0.04511 -0.02920 0.01001 121 4YZ 0.01367 -0.00812 0.00135 -0.03007 0.01188 122 16 O 1S -0.00632 0.00757 -0.00014 0.00099 0.01211 123 2S -0.09687 -0.10957 0.01803 -0.12941 -0.06216 124 2PX -0.03390 -0.01136 0.00680 0.08274 0.02074 125 2PY -0.09232 -0.23145 0.12333 -0.15203 -0.09985 126 2PZ -0.12620 -0.04961 0.00981 -0.05624 0.06018 127 3S 0.55383 0.48917 -0.15658 0.52157 0.15069 128 3PX 0.06796 0.23002 0.04172 -0.05162 -0.03969 129 3PY 0.27957 0.10731 0.01223 0.13295 0.00894 130 3PZ -0.00939 0.20545 0.02884 -0.03834 0.00952 131 4XX -0.05865 -0.01888 -0.00353 -0.01982 0.02883 132 4YY 0.03847 0.00755 -0.00223 -0.01098 -0.01084 133 4ZZ -0.04829 -0.01868 -0.00018 -0.04104 -0.01518 134 4XY 0.02525 0.05609 0.00411 -0.00695 0.00383 135 4XZ 0.00611 0.03311 -0.00957 0.03702 0.02589 136 4YZ 0.02695 0.05493 -0.00299 0.00339 0.00557 137 17 C 1S -0.01338 0.00000 0.00818 -0.02071 -0.01825 138 2S 0.31300 -0.00005 -0.06019 0.15728 0.10941 139 2PX -0.33874 0.00004 0.06746 -0.13763 -0.15255 140 2PY -0.00004 -0.90624 0.00016 -0.00010 0.00143 141 2PZ -0.48334 0.00003 0.13271 -0.21884 -0.02609 142 3S -0.68186 0.00007 0.01022 -0.19237 -0.06288 143 3PX 0.93341 -0.00010 -0.15162 0.20588 0.17372 144 3PY 0.00004 1.56840 -0.00027 0.00015 -0.00002 145 3PZ 1.25347 -0.00010 -0.20081 0.51359 -0.05697 146 4XX 0.03411 -0.00001 -0.01677 0.01880 -0.03212 147 4YY -0.05167 0.00002 0.02027 -0.02031 0.00465 148 4ZZ -0.01140 0.00000 0.00650 -0.02590 0.00824 149 4XY -0.00001 -0.05805 0.00001 -0.00001 0.00089 150 4XZ 0.02526 0.00000 0.00755 -0.01497 -0.00876 151 4YZ -0.00001 -0.05609 0.00001 -0.00001 0.00040 152 18 C 1S -0.00129 0.02896 -0.00153 -0.00656 -0.01837 153 2S -0.06156 -0.10612 0.05487 0.00132 0.17268 154 2PX -0.11764 0.00917 -0.04008 0.32180 0.13111 155 2PY -0.07691 0.23204 -0.25364 0.13523 0.27255 156 2PZ -0.09871 -0.05496 -0.02231 -0.02873 0.20484 157 3S 0.03017 -0.15515 -0.06666 0.18106 -0.40307 158 3PX 0.26329 -0.29886 0.11459 -0.46618 -0.05896 159 3PY 0.00807 -0.05847 0.45269 -0.20980 -0.31376 160 3PZ 0.26679 -0.04592 -0.03112 0.08983 -0.27575 161 4XX -0.01729 -0.00410 -0.00928 0.00924 -0.00423 162 4YY 0.00693 0.01616 0.06045 -0.02089 -0.00052 163 4ZZ -0.00431 -0.00574 -0.03638 0.00123 -0.00256 164 4XY 0.02673 -0.01644 0.00682 -0.04966 0.02185 165 4XZ -0.00764 0.01009 0.04510 -0.02919 0.00826 166 4YZ -0.01367 -0.00813 -0.00133 0.03006 -0.01156 167 19 H 1S -0.20249 0.00005 0.05535 -0.13339 0.02463 168 2S -0.30964 0.00006 0.01096 -0.18313 0.03631 169 20 H 1S -0.03584 -0.00001 -0.02379 0.03738 -0.11823 170 2S -0.17528 0.00004 0.10315 -0.02364 0.03536 171 21 O 1S -0.00632 -0.00757 -0.00014 0.00099 0.01163 172 2S -0.09687 0.10963 0.01800 -0.12938 -0.06022 173 2PX -0.03388 0.01135 0.00681 0.08269 0.02380 174 2PY 0.09231 -0.23154 -0.12322 0.15192 0.10803 175 2PZ -0.12618 0.04962 0.00977 -0.05622 0.06226 176 3S 0.55381 -0.48941 -0.15631 0.52120 0.17677 177 3PX 0.06792 -0.23002 0.04179 -0.05163 -0.04842 178 3PY -0.27957 0.10741 -0.01227 -0.13287 -0.01259 179 3PZ -0.00945 -0.20542 0.02885 -0.03830 0.00153 180 4XX -0.05865 0.01890 -0.00352 -0.01984 0.03199 181 4YY 0.03847 -0.00756 -0.00223 -0.01098 -0.01109 182 4ZZ -0.04830 0.01871 -0.00018 -0.04103 -0.01476 183 4XY -0.02523 0.05609 -0.00413 0.00695 -0.00313 184 4XZ 0.00610 -0.03312 -0.00954 0.03699 0.02922 185 4YZ -0.02693 0.05493 0.00297 -0.00339 -0.00501 186 22 H 1S 0.12369 0.03058 -0.09358 -0.10012 -0.04238 187 2S 0.14498 -0.03739 -0.02037 0.08177 -0.00502 188 23 H 1S 0.12371 -0.03060 -0.09360 -0.10012 -0.04300 189 2S 0.14500 0.03733 -0.02049 0.08188 -0.01583 76 77 78 79 80 V V V V V Eigenvalues -- 0.59591 0.61127 0.62245 0.63525 0.64071 1 1 C 1S -0.02284 -0.00182 -0.00974 0.00471 -0.03030 2 2S 0.03347 0.01507 0.11490 0.05763 0.00299 3 2PX 0.01630 0.16744 0.33108 -0.00382 0.15428 4 2PY -0.22221 0.01922 0.09634 0.18820 0.15419 5 2PZ 0.07992 -0.34508 -0.20206 0.20946 0.17542 6 3S -0.09793 0.21204 -0.37710 -0.16993 -0.24667 7 3PX -0.33401 -0.08913 -0.60822 0.14790 -0.24543 8 3PY 0.22756 -0.24454 -0.11053 0.00346 -0.22018 9 3PZ -0.14977 0.40980 0.17573 -0.11548 -0.37517 10 4XX 0.00538 0.01685 0.03448 -0.00196 -0.06853 11 4YY -0.06264 0.00693 0.00761 0.04637 -0.00454 12 4ZZ 0.02126 -0.01403 -0.03909 -0.02118 0.03192 13 4XY -0.00336 0.00204 -0.02654 0.00872 0.00786 14 4XZ -0.03215 -0.00506 -0.05718 -0.00427 -0.02192 15 4YZ -0.00490 -0.00947 0.01426 0.00541 -0.00261 16 2 C 1S 0.02247 0.00182 -0.00974 -0.00468 -0.03031 17 2S -0.03583 -0.01509 0.11493 -0.05758 0.00301 18 2PX -0.00637 -0.16757 0.33101 0.00377 0.15438 19 2PY -0.22014 0.01922 -0.09644 0.18829 -0.15403 20 2PZ -0.09245 0.34518 -0.20179 -0.20963 0.17515 21 3S 0.10235 -0.21196 -0.37726 0.16993 -0.24685 22 3PX 0.32250 0.08941 -0.60807 -0.14782 -0.24594 23 3PY 0.22566 -0.24447 0.11053 0.00336 0.22015 24 3PZ 0.16045 -0.40993 0.17545 0.11579 -0.37494 25 4XX -0.00627 -0.01687 0.03447 0.00203 -0.06852 26 4YY 0.06259 -0.00693 0.00762 -0.04637 -0.00459 27 4ZZ -0.02135 0.01406 -0.03908 0.02114 0.03194 28 4XY -0.00562 0.00204 0.02654 0.00876 -0.00784 29 4XZ 0.03110 0.00510 -0.05718 0.00428 -0.02192 30 4YZ -0.00722 -0.00946 -0.01426 0.00541 0.00262 31 3 C 1S 0.00790 -0.00744 0.01698 -0.01750 0.03034 32 2S -0.06480 -0.03975 -0.17002 0.21722 -0.23055 33 2PX -0.33377 -0.20290 0.18629 0.15988 0.20406 34 2PY -0.07552 -0.04945 -0.12095 0.20470 -0.09770 35 2PZ -0.07024 0.37752 -0.13855 0.14248 -0.00500 36 3S 0.32020 0.27324 0.69042 -0.96477 0.80338 37 3PX 0.45418 0.36753 -0.32328 -0.43798 -0.48636 38 3PY 0.21776 0.31002 0.41561 -0.66214 0.16910 39 3PZ -0.15258 -0.28120 0.10530 -0.58318 0.01691 40 4XX 0.01830 -0.00279 -0.01527 0.00663 0.04173 41 4YY -0.00855 -0.00562 -0.01968 0.01402 -0.02611 42 4ZZ -0.00478 0.00507 0.04399 -0.03180 -0.00103 43 4XY 0.02799 -0.01036 0.00253 0.00500 0.01797 44 4XZ -0.01259 -0.00024 0.03585 -0.01470 -0.00591 45 4YZ -0.02429 0.02122 -0.00457 -0.04388 0.00211 46 4 C 1S -0.00938 0.01755 -0.01421 0.02936 -0.00965 47 2S 0.03902 -0.16447 0.10712 -0.36400 0.03484 48 2PX -0.01762 0.03392 -0.15697 0.02586 -0.05553 49 2PY 0.02099 -0.20690 -0.00960 -0.35730 -0.23147 50 2PZ 0.04451 -0.08860 -0.37651 0.43967 -0.08174 51 3S -0.04989 0.41528 -0.02809 1.34983 -0.31456 52 3PX 0.19170 -0.02743 0.26480 -0.07860 0.12157 53 3PY -0.05600 0.41915 -0.18668 0.91549 0.38689 54 3PZ -0.24181 0.30352 0.70385 -1.44966 0.07349 55 4XX 0.01850 -0.04461 -0.02872 -0.00968 0.02947 56 4YY -0.00141 0.01974 0.03816 0.02875 -0.03385 57 4ZZ -0.02100 0.01768 0.00030 -0.01421 -0.01345 58 4XY 0.00350 -0.00095 0.01064 0.00027 0.01561 59 4XZ -0.00819 0.00370 -0.01080 0.01211 -0.01597 60 4YZ 0.00357 0.00932 -0.02004 0.00866 -0.00805 61 5 C 1S 0.00970 -0.01755 -0.01421 -0.02936 -0.00968 62 2S -0.04291 0.16440 0.10709 0.36402 0.03516 63 2PX 0.01466 -0.03391 -0.15698 -0.02588 -0.05551 64 2PY 0.01243 -0.20682 0.00961 -0.35743 0.23109 65 2PZ -0.03329 0.08882 -0.37630 -0.43978 -0.08207 66 3S 0.07181 -0.41531 -0.02792 -1.34980 -0.31579 67 3PX -0.18729 0.02742 0.26481 0.07870 0.12167 68 3PY -0.04283 0.41890 0.18662 0.91571 -0.38605 69 3PZ 0.22828 -0.30394 0.70326 1.44999 0.07473 70 4XX -0.01913 0.04464 -0.02871 0.00966 0.02947 71 4YY 0.00215 -0.01978 0.03816 -0.02871 -0.03388 72 4ZZ 0.02152 -0.01769 0.00030 0.01421 -0.01343 73 4XY 0.00314 -0.00097 -0.01063 0.00028 -0.01562 74 4XZ 0.00754 -0.00370 -0.01080 -0.01208 -0.01597 75 4YZ 0.00075 0.00931 0.02005 0.00868 0.00806 76 6 C 1S -0.00920 0.00744 0.01697 0.01749 0.03035 77 2S 0.07584 0.03982 -0.16989 -0.21719 -0.23072 78 2PX 0.33979 0.20279 0.18647 -0.16000 0.20382 79 2PY -0.08559 -0.04949 0.12080 0.20477 0.09791 80 2PZ 0.07421 -0.37744 -0.13874 -0.14258 -0.00507 81 3S -0.34871 -0.27345 0.68988 0.96452 0.80397 82 3PX -0.46619 -0.36739 -0.32367 0.43819 -0.48595 83 3PY 0.23257 0.31032 -0.41509 -0.66236 -0.16968 84 3PZ 0.14000 0.28112 0.10531 0.58342 0.01760 85 4XX -0.01665 0.00281 -0.01527 -0.00668 0.04172 86 4YY 0.00606 0.00563 -0.01967 -0.01398 -0.02613 87 4ZZ 0.00558 -0.00510 0.04398 0.03179 -0.00100 88 4XY 0.02808 -0.01036 -0.00254 0.00501 -0.01798 89 4XZ 0.01373 0.00022 0.03585 0.01469 -0.00591 90 4YZ -0.02338 0.02122 0.00458 -0.04388 -0.00215 91 7 H 1S -0.02477 -0.02882 0.02990 -0.04069 0.03166 92 2S 0.05747 0.07644 0.19720 -0.22426 0.07274 93 8 H 1S 0.12411 -0.00747 -0.06472 -0.06884 -0.24764 94 2S 0.16263 -0.07607 -0.12454 -0.10405 0.03427 95 9 H 1S -0.13825 0.00752 -0.06473 0.06916 -0.24758 96 2S -0.15639 0.07616 -0.12460 0.10393 0.03447 97 10 H 1S 0.01026 0.02884 0.02989 0.04076 0.03160 98 2S -0.05362 -0.07653 0.19705 0.22427 0.07297 99 11 H 1S -0.07605 -0.02982 -0.09900 -0.07701 0.07837 100 2S -0.15885 -0.09204 -0.17019 -0.31975 0.01057 101 12 H 1S 0.03086 0.03751 -0.18707 -0.18261 0.00346 102 2S 0.12709 -0.03492 -0.17198 -0.29734 0.06697 103 13 H 1S 0.07319 0.02994 -0.09899 0.07692 0.07846 104 2S 0.15789 0.09215 -0.17021 0.31969 0.01078 105 14 H 1S -0.03683 -0.03741 -0.18714 0.18260 0.00364 106 2S -0.12723 0.03502 -0.17204 0.29719 0.06731 107 15 C 1S -0.00928 -0.01762 -0.00175 0.00883 -0.01294 108 2S 0.03075 0.36260 0.10958 -0.09822 -0.09601 109 2PX -0.50992 0.13449 0.16022 -0.02100 -0.46567 110 2PY 0.27714 0.35272 -0.12054 0.15971 -0.13736 111 2PZ -0.03373 0.01135 0.07295 -0.11128 -0.00662 112 3S -0.44628 -1.65279 -0.37034 0.31365 0.35480 113 3PX 1.40350 -0.43948 -0.39121 0.27531 0.81190 114 3PY -0.62155 -1.09490 0.25503 -0.41546 0.11277 115 3PZ -0.09010 -0.37727 -0.03680 0.21548 0.05001 116 4XX 0.02735 -0.00546 -0.02404 0.02737 0.01481 117 4YY -0.02690 -0.02994 -0.01312 -0.01761 -0.02934 118 4ZZ 0.01363 0.01989 0.01940 0.00871 0.00853 119 4XY -0.00966 0.00374 0.02628 -0.00717 -0.03176 120 4XZ 0.03269 0.02655 -0.00490 -0.03044 -0.01594 121 4YZ 0.00573 0.00912 0.01570 0.00004 -0.02581 122 16 O 1S 0.00886 -0.00098 -0.00593 0.00312 0.00263 123 2S -0.03553 -0.07241 0.04641 -0.01913 0.00559 124 2PX -0.05826 0.06494 0.04331 -0.01628 -0.10258 125 2PY 0.15735 -0.00936 -0.12033 0.02212 0.02965 126 2PZ -0.04080 0.00802 0.00252 -0.00017 0.00393 127 3S -0.49642 0.38681 0.15142 -0.13272 -0.22213 128 3PX 0.16733 -0.12400 -0.12768 0.11702 0.13917 129 3PY -0.06860 0.12859 0.03091 0.00385 -0.04389 130 3PZ 0.15090 -0.04279 -0.07496 0.07250 0.09286 131 4XX -0.06086 -0.00052 0.04550 -0.04071 -0.04422 132 4YY 0.00501 -0.00600 0.00618 0.00471 0.01161 133 4ZZ -0.00761 -0.03400 0.00414 0.01121 0.02035 134 4XY 0.01320 -0.02762 -0.01589 0.00704 0.01387 135 4XZ -0.06362 0.01305 0.01943 -0.00817 -0.02567 136 4YZ 0.01054 -0.01424 0.00157 0.00705 0.01246 137 17 C 1S 0.00048 0.00000 -0.00368 0.00000 -0.00083 138 2S -0.00285 -0.00001 0.07334 0.00003 0.00425 139 2PX 0.00398 -0.00002 0.03031 0.00002 -0.08273 140 2PY 0.05289 0.05719 0.00004 -0.06959 -0.00005 141 2PZ 0.00062 -0.00006 -0.01180 0.00002 -0.01288 142 3S 0.00164 0.00001 -0.06491 -0.00004 0.02964 143 3PX -0.00444 0.00016 -0.25850 -0.00024 0.51041 144 3PY 0.00169 -0.06964 -0.00005 0.22276 0.00009 145 3PZ 0.00176 0.00029 -0.13494 -0.00026 0.42110 146 4XX 0.00086 0.00001 0.00530 -0.00002 0.03482 147 4YY -0.00013 -0.00001 -0.00325 0.00001 -0.01211 148 4ZZ -0.00023 -0.00001 0.00418 0.00002 -0.02842 149 4XY 0.03361 -0.01364 0.00000 0.01748 0.00000 150 4XZ 0.00024 0.00002 -0.02910 -0.00002 0.03754 151 4YZ 0.01518 0.00216 0.00000 -0.00847 -0.00001 152 18 C 1S 0.01026 0.01762 -0.00173 -0.00883 -0.01296 153 2S -0.03998 -0.36271 0.10932 0.09838 -0.09576 154 2PX 0.50373 -0.13472 0.16024 0.02147 -0.46568 155 2PY 0.26325 0.35273 0.12069 0.15968 0.13724 156 2PZ 0.02293 -0.01137 0.07292 0.11140 -0.00652 157 3S 0.46819 1.65302 -0.36920 -0.31408 0.35387 158 3PX -1.40237 0.43997 -0.39110 -0.27618 0.81163 159 3PY -0.60618 -1.09501 -0.25564 -0.41541 -0.11228 160 3PZ 0.10471 0.37717 -0.03658 -0.21562 0.04967 161 4XX -0.02716 0.00547 -0.02403 -0.02738 0.01480 162 4YY 0.02693 0.02993 -0.01310 0.01764 -0.02935 163 4ZZ -0.01350 -0.01990 0.01938 -0.00872 0.00854 164 4XY -0.01084 0.00376 -0.02628 -0.00719 0.03175 165 4XZ -0.03320 -0.02655 -0.00494 0.03046 -0.01590 166 4YZ 0.00640 0.00915 -0.01569 0.00001 0.02581 167 19 H 1S -0.00073 -0.00010 0.08248 0.00014 -0.24805 168 2S -0.00106 -0.00011 0.04469 0.00010 -0.12131 169 20 H 1S 0.00313 0.00000 0.08086 -0.00001 -0.01851 170 2S -0.00099 -0.00008 0.11060 0.00016 -0.30332 171 21 O 1S -0.00949 0.00098 -0.00593 -0.00312 0.00263 172 2S 0.03868 0.07236 0.04644 0.01914 0.00556 173 2PX 0.05711 -0.06498 0.04328 0.01637 -0.10256 174 2PY 0.15192 -0.00941 0.12034 0.02219 -0.02968 175 2PZ 0.03752 -0.00807 0.00253 0.00021 0.00394 176 3S 0.48812 -0.38681 0.15126 0.13291 -0.22195 177 3PX -0.16507 0.12409 -0.12761 -0.11716 0.13906 178 3PY -0.06805 0.12858 -0.03083 0.00382 0.04384 179 3PZ -0.15120 0.04286 -0.07494 -0.07260 0.09282 180 4XX 0.05923 0.00047 0.04550 0.04077 -0.04421 181 4YY -0.00444 0.00601 0.00619 -0.00472 0.01160 182 4ZZ 0.00838 0.03400 0.00416 -0.01123 0.02031 183 4XY 0.01337 -0.02763 0.01587 0.00705 -0.01384 184 4XZ 0.06218 -0.01307 0.01943 0.00821 -0.02568 185 4YZ 0.01081 -0.01424 -0.00158 0.00706 -0.01245 186 22 H 1S 0.01331 0.11435 0.14075 0.03926 -0.08898 187 2S 0.20487 0.25661 0.09252 0.13455 -0.02198 188 23 H 1S -0.01115 -0.11445 0.14071 -0.03914 -0.08893 189 2S -0.20426 -0.25661 0.09238 -0.13449 -0.02192 81 82 83 84 85 V V V V V Eigenvalues -- 0.66711 0.67519 0.67866 0.71087 0.71150 1 1 C 1S 0.00783 -0.04429 -0.03725 0.00137 -0.03412 2 2S -0.06543 -0.01673 0.25038 -0.02520 0.06442 3 2PX -0.02639 0.07135 0.22598 -0.13036 -0.29086 4 2PY -0.11404 -0.15841 0.04916 0.01714 -0.15256 5 2PZ -0.18389 -0.25053 0.00361 0.05230 0.46586 6 3S 0.80945 0.13884 -0.44926 0.22130 0.11771 7 3PX 0.35155 -0.07091 -0.49027 0.52961 0.50635 8 3PY 0.28624 -0.13391 -0.44628 -0.08960 -0.43963 9 3PZ 0.47272 0.41821 -0.05653 -0.15379 -1.13830 10 4XX 0.03462 -0.02684 -0.02233 -0.00006 -0.03233 11 4YY 0.00611 -0.04488 0.00446 -0.01068 -0.03413 12 4ZZ -0.02827 0.00925 0.01704 0.01716 0.03620 13 4XY 0.05751 0.00085 -0.00537 0.01126 -0.00775 14 4XZ 0.00800 -0.04678 -0.03166 0.03175 -0.00581 15 4YZ 0.04211 -0.00624 -0.00521 0.00643 0.01074 16 2 C 1S 0.00783 0.04429 0.03725 0.00183 0.03410 17 2S -0.06528 0.01675 -0.25039 -0.02596 -0.06401 18 2PX -0.02625 -0.07137 -0.22600 -0.12619 0.29267 19 2PY 0.11402 -0.15843 0.04916 -0.01932 -0.15234 20 2PZ -0.18384 0.25059 -0.00366 0.04577 -0.46657 21 3S 0.80894 -0.13917 0.44955 0.21944 -0.12107 22 3PX 0.35104 0.07073 0.49057 0.52229 -0.51386 23 3PY -0.28637 -0.13383 -0.44628 0.08380 -0.44073 24 3PZ 0.47258 -0.41842 0.05661 -0.13791 1.14029 25 4XX 0.03462 0.02683 0.02235 0.00038 0.03233 26 4YY 0.00613 0.04488 -0.00446 -0.01019 0.03428 27 4ZZ -0.02827 -0.00925 -0.01704 0.01666 -0.03644 28 4XY -0.05751 0.00087 -0.00538 -0.01137 -0.00757 29 4XZ 0.00800 0.04677 0.03167 0.03181 0.00537 30 4YZ -0.04210 -0.00622 -0.00523 -0.00628 0.01084 31 3 C 1S 0.00846 0.00599 -0.02770 0.00366 -0.00445 32 2S 0.00271 0.06470 0.23180 0.07629 0.00502 33 2PX -0.48199 -0.25880 -0.20376 0.12648 -0.23997 34 2PY 0.18500 0.19359 0.15919 0.06416 0.04535 35 2PZ -0.10690 -0.08648 -0.16767 -0.60507 0.08411 36 3S -0.01298 -0.26722 -1.38466 -0.37202 0.00818 37 3PX 1.30704 0.41869 0.30908 -0.37680 0.91453 38 3PY -0.64506 -0.59920 -0.53192 -0.28078 0.02167 39 3PZ 0.23791 0.09004 0.44550 1.64075 0.02081 40 4XX 0.01736 0.02789 -0.00794 -0.01002 -0.01965 41 4YY -0.04873 0.00923 0.00594 -0.01544 -0.00041 42 4ZZ 0.04020 -0.03521 -0.02335 0.03192 0.01831 43 4XY 0.01672 -0.00295 -0.00187 -0.02121 -0.00907 44 4XZ -0.00987 0.01801 -0.00139 -0.01541 0.02395 45 4YZ 0.00233 -0.00781 0.00119 0.00091 0.00562 46 4 C 1S -0.01411 0.01050 -0.01219 -0.01729 0.00642 47 2S 0.03361 -0.18490 0.05986 0.06007 -0.00951 48 2PX -0.06139 -0.04862 0.03316 0.07162 -0.04950 49 2PY -0.20579 -0.25406 0.43765 -0.22598 -0.13760 50 2PZ -0.08891 0.10789 0.32649 -0.11434 -0.06942 51 3S -0.17747 0.70910 -0.40861 -0.77842 0.11199 52 3PX -0.02909 0.08700 -0.07240 -0.01650 0.01561 53 3PY 0.39424 0.94486 -0.83576 0.51266 0.29023 54 3PZ 0.11413 -0.73084 -0.62222 0.47504 0.38396 55 4XX 0.01489 0.00297 0.01572 0.03196 -0.01328 56 4YY -0.02251 0.02058 -0.04103 -0.00811 0.01249 57 4ZZ -0.00320 -0.02963 0.01545 -0.05388 0.01243 58 4XY -0.00137 0.00140 0.00014 -0.02167 -0.00340 59 4XZ -0.00653 -0.03356 -0.00074 0.02376 0.01499 60 4YZ 0.03071 -0.00808 -0.00359 -0.00347 0.00229 61 5 C 1S -0.01412 -0.01049 0.01217 -0.01738 -0.00617 62 2S 0.03374 0.18490 -0.05978 0.06020 0.00869 63 2PX -0.06133 0.04864 -0.03313 0.07236 0.04847 64 2PY 0.20544 -0.25421 0.43796 0.22383 -0.14080 65 2PZ -0.08881 -0.10785 -0.32666 -0.11313 0.07101 66 3S -0.17804 -0.70896 0.40800 -0.78005 -0.10102 67 3PX -0.02915 -0.08689 0.07239 -0.01689 -0.01527 68 3PY -0.39345 0.94510 -0.83635 -0.50811 0.29748 69 3PZ 0.11421 0.73081 0.62260 0.46913 -0.39059 70 4XX 0.01490 -0.00299 -0.01569 0.03215 0.01282 71 4YY -0.02254 -0.02056 0.04101 -0.00831 -0.01237 72 4ZZ -0.00319 0.02964 -0.01548 -0.05404 -0.01167 73 4XY 0.00137 0.00139 0.00015 0.02161 -0.00372 74 4XZ -0.00651 0.03356 0.00075 0.02354 -0.01532 75 4YZ -0.03071 -0.00808 -0.00358 0.00350 0.00225 76 6 C 1S 0.00845 -0.00600 0.02773 0.00370 0.00440 77 2S 0.00274 -0.06460 -0.23189 0.07640 -0.00601 78 2PX -0.48204 0.25907 0.20360 0.12975 0.23822 79 2PY -0.18487 0.19361 0.15914 -0.06360 0.04625 80 2PZ -0.10694 0.08655 0.16732 -0.60623 -0.07558 81 3S -0.01332 0.26690 1.38494 -0.37301 -0.00308 82 3PX 1.30715 -0.41945 -0.30883 -0.38929 -0.90949 83 3PY 0.64481 -0.59944 -0.53155 0.28127 0.01772 84 3PZ 0.23822 -0.09018 -0.44458 1.64042 -0.04392 85 4XX 0.01735 -0.02791 0.00795 -0.00976 0.01977 86 4YY -0.04873 -0.00921 -0.00597 -0.01543 0.00063 87 4ZZ 0.04021 0.03520 0.02339 0.03164 -0.01875 88 4XY -0.01673 -0.00293 -0.00188 0.02110 -0.00934 89 4XZ -0.00990 -0.01799 0.00136 -0.01573 -0.02373 90 4YZ -0.00234 -0.00782 0.00119 -0.00083 0.00564 91 7 H 1S -0.11905 0.13039 -0.18533 -0.06884 0.02101 92 2S -0.10967 -0.14858 -0.19119 -0.01949 0.03214 93 8 H 1S -0.04421 0.17038 0.07780 0.09613 0.13873 94 2S 0.19574 -0.20961 -0.14646 0.16879 -0.18852 95 9 H 1S -0.04425 -0.17038 -0.07774 0.09421 -0.13997 96 2S 0.19590 0.20950 0.14662 0.17127 0.18609 97 10 H 1S -0.11922 -0.13038 0.18530 -0.06921 -0.02003 98 2S -0.10962 0.14862 0.19116 -0.02005 -0.03180 99 11 H 1S -0.04712 -0.24014 0.02429 -0.18949 0.03969 100 2S 0.04518 -0.24097 0.04391 0.04157 0.00020 101 12 H 1S -0.11341 -0.02456 0.06930 0.00919 0.00974 102 2S 0.00314 -0.26654 0.04372 -0.15164 0.07839 103 13 H 1S -0.04700 0.24016 -0.02436 -0.19003 -0.03700 104 2S 0.04525 0.24094 -0.04387 0.04160 -0.00077 105 14 H 1S -0.11338 0.02459 -0.06935 0.00909 -0.00986 106 2S 0.00333 0.26655 -0.04385 -0.15277 -0.07629 107 15 C 1S -0.01386 0.01362 0.00944 0.01168 0.01180 108 2S 0.01922 -0.08940 -0.01252 -0.09564 0.11175 109 2PX -0.06868 0.01295 0.28426 0.01794 0.20721 110 2PY -0.23528 -0.35484 0.16447 0.23272 0.13540 111 2PZ 0.09991 0.05535 -0.10175 -0.05067 0.14646 112 3S -0.69396 0.57889 -0.23257 0.99792 -1.14842 113 3PX 0.00511 -0.27914 -1.04132 -0.33314 -1.15412 114 3PY 0.66820 1.16342 -0.48453 -0.58939 -0.20501 115 3PZ -0.42334 -0.14463 0.04648 0.16698 -0.72694 116 4XX -0.02429 -0.04283 0.00751 0.04024 -0.04916 117 4YY -0.02698 0.02913 -0.01664 0.01929 -0.01043 118 4ZZ 0.00255 0.01888 -0.00157 -0.02287 0.01691 119 4XY -0.00225 -0.01386 0.00911 0.03412 0.00125 120 4XZ 0.01662 -0.00633 -0.01371 -0.02087 0.01598 121 4YZ -0.02781 0.00549 0.00170 -0.01353 0.01196 122 16 O 1S 0.00030 -0.00950 -0.00337 -0.00110 -0.01399 123 2S -0.17181 -0.01241 -0.09886 0.07958 -0.00763 124 2PX 0.10958 0.08417 0.09214 0.02877 0.07652 125 2PY 0.03587 -0.09785 0.00977 0.07175 -0.05748 126 2PZ -0.13695 -0.14171 -0.06654 0.00049 -0.08510 127 3S 0.53407 0.37236 0.50493 -0.24138 0.66423 128 3PX -0.17025 -0.15661 -0.12826 0.11782 -0.36657 129 3PY -0.04574 0.02148 0.05846 0.01929 0.12317 130 3PZ -0.00979 0.03933 -0.05201 -0.04118 -0.11208 131 4XX -0.01991 0.02806 -0.01735 -0.00180 0.04533 132 4YY -0.05139 -0.02537 -0.02259 0.02993 -0.00372 133 4ZZ -0.06018 -0.00765 -0.03400 0.02056 -0.03619 134 4XY 0.01529 0.02517 -0.00370 -0.00122 -0.02060 135 4XZ -0.00645 0.00070 0.01099 -0.00521 0.01577 136 4YZ -0.00763 0.01212 -0.01943 0.00504 -0.01687 137 17 C 1S -0.01390 0.00000 0.00000 0.01757 -0.00012 138 2S -0.07680 0.00004 -0.00001 0.02359 -0.00016 139 2PX -0.01382 0.00000 0.00002 0.15506 -0.00107 140 2PY -0.00005 -0.16213 -0.02969 0.00023 0.03116 141 2PZ -0.19892 0.00006 -0.00006 -0.09048 0.00064 142 3S 0.34649 -0.00015 0.00004 -0.21542 0.00146 143 3PX 0.07230 -0.00005 -0.00005 -0.51644 0.00356 144 3PY 0.00003 0.26695 0.05373 -0.00158 -0.22399 145 3PZ 0.62994 -0.00024 0.00019 0.14476 -0.00105 146 4XX -0.00526 0.00000 0.00001 0.03026 -0.00021 147 4YY -0.00579 0.00001 0.00000 0.01256 -0.00009 148 4ZZ -0.02150 0.00001 -0.00001 -0.00882 0.00006 149 4XY -0.00001 -0.02144 -0.01237 -0.00022 -0.03141 150 4XZ 0.02237 -0.00001 0.00001 -0.00731 0.00004 151 4YZ -0.00001 -0.01167 0.00931 0.00004 0.00570 152 18 C 1S -0.01387 -0.01361 -0.00945 0.01153 -0.01196 153 2S 0.01936 0.08942 0.01248 -0.09721 -0.11035 154 2PX -0.06865 -0.01283 -0.28438 0.01522 -0.20740 155 2PY 0.23492 -0.35503 0.16454 -0.23081 0.13862 156 2PZ 0.09990 -0.05548 0.10185 -0.05281 -0.14573 157 3S -0.69476 -0.57847 0.23270 1.01395 1.13446 158 3PX 0.00501 0.27897 1.04135 -0.31741 1.15865 159 3PY -0.66701 1.16389 -0.48463 0.58645 -0.21322 160 3PZ -0.42348 0.14510 -0.04670 0.17715 0.72459 161 4XX -0.02426 0.04284 -0.00751 0.04094 0.04859 162 4YY -0.02702 -0.02911 0.01663 0.01943 0.01017 163 4ZZ 0.00255 -0.01888 0.00156 -0.02312 -0.01660 164 4XY 0.00224 -0.01388 0.00911 -0.03411 0.00172 165 4XZ 0.01664 0.00631 0.01371 -0.02111 -0.01568 166 4YZ 0.02780 0.00548 0.00173 0.01371 0.01178 167 19 H 1S -0.18800 0.00008 -0.00006 0.04753 -0.00033 168 2S -0.36121 0.00014 -0.00008 -0.01371 0.00012 169 20 H 1S -0.05896 0.00002 0.00001 0.16210 -0.00111 170 2S 0.02103 0.00002 0.00004 0.25210 -0.00175 171 21 O 1S 0.00031 0.00950 0.00337 -0.00091 0.01400 172 2S -0.17188 0.01252 0.09883 0.07964 0.00654 173 2PX 0.10958 -0.08422 -0.09211 0.02774 -0.07691 174 2PY -0.03597 -0.09785 0.00973 -0.07254 -0.05646 175 2PZ -0.13689 0.14177 0.06649 0.00165 0.08509 176 3S 0.53404 -0.37263 -0.50485 -0.25040 -0.66085 177 3PX -0.17017 0.15667 0.12826 0.12286 0.36490 178 3PY 0.04574 0.02144 0.05847 -0.01758 0.12338 179 3PZ -0.00981 -0.03933 0.05202 -0.03962 0.11266 180 4XX -0.01995 -0.02804 0.01734 -0.00244 -0.04530 181 4YY -0.05139 0.02540 0.02258 0.02996 0.00332 182 4ZZ -0.06020 0.00768 0.03398 0.02105 0.03590 183 4XY -0.01527 0.02518 -0.00371 0.00094 -0.02061 184 4XZ -0.00646 -0.00069 -0.01100 -0.00542 -0.01570 185 4YZ 0.00765 0.01212 -0.01943 -0.00526 -0.01680 186 22 H 1S -0.13556 -0.17609 0.02085 0.00517 -0.14350 187 2S 0.04012 -0.01525 0.04308 -0.00273 0.23569 188 23 H 1S -0.13541 0.17617 -0.02094 0.00722 0.14339 189 2S 0.04025 0.01530 -0.04307 -0.00611 -0.23559 86 87 88 89 90 V V V V V Eigenvalues -- 0.76832 0.78475 0.80780 0.81097 0.82509 1 1 C 1S -0.00540 -0.00260 0.03802 0.01199 -0.00139 2 2S -0.31493 -0.06445 -0.06245 0.25975 0.18314 3 2PX -0.10618 -0.03498 0.23661 0.14782 0.06591 4 2PY 0.05287 -0.09520 0.47693 0.01003 0.02987 5 2PZ -0.18588 0.03704 0.24561 -0.08149 -0.04558 6 3S 0.04466 0.59682 0.22975 -0.38831 -0.32779 7 3PX 0.15467 0.08431 -0.50518 -0.11079 -0.09730 8 3PY -0.24346 0.43594 -1.12110 -0.14403 -0.07207 9 3PZ 0.23634 -0.06213 -0.92295 0.03518 0.02241 10 4XX 0.01802 -0.01812 -0.02550 0.03138 0.00571 11 4YY -0.04606 0.01392 0.09640 0.02306 0.01823 12 4ZZ -0.02478 -0.00183 -0.02834 -0.00268 -0.00401 13 4XY -0.05076 0.05638 -0.02137 -0.01309 0.00310 14 4XZ -0.04135 -0.01214 0.01675 0.02529 0.00103 15 4YZ -0.00491 0.02312 -0.00731 0.02033 0.01960 16 2 C 1S -0.00540 -0.00259 -0.03802 0.01199 -0.00137 17 2S -0.31487 -0.06450 0.06232 0.25983 0.18325 18 2PX -0.10611 -0.03502 -0.23660 0.14790 0.06628 19 2PY -0.05294 0.09515 0.47701 -0.00996 -0.02996 20 2PZ -0.18583 0.03703 -0.24560 -0.08146 -0.04546 21 3S 0.04460 0.59705 -0.22950 -0.38887 -0.32869 22 3PX 0.15442 0.08461 0.50510 -0.11138 -0.09923 23 3PY 0.24379 -0.43600 -1.12136 0.14395 0.07263 24 3PZ 0.23616 -0.06219 0.92289 0.03498 0.02185 25 4XX 0.01802 -0.01813 0.02549 0.03139 0.00570 26 4YY -0.04605 0.01395 -0.09640 0.02304 0.01825 27 4ZZ -0.02478 -0.00185 0.02833 -0.00267 -0.00401 28 4XY 0.05075 -0.05638 -0.02139 0.01308 -0.00309 29 4XZ -0.04135 -0.01215 -0.01676 0.02528 0.00103 30 4YZ 0.00491 -0.02312 -0.00731 -0.02033 -0.01959 31 3 C 1S -0.00091 -0.00523 -0.01044 0.00450 -0.00582 32 2S -0.10722 -0.05323 -0.04160 0.11943 0.06262 33 2PX 0.11552 -0.06713 -0.34247 0.05480 0.08142 34 2PY -0.14812 0.05364 -0.01314 0.16787 0.03972 35 2PZ -0.02793 -0.19914 0.18670 -0.08912 0.00685 36 3S -0.28143 -0.05910 0.13400 -0.13768 0.18989 37 3PX -0.62200 0.36467 1.44574 -0.35477 -0.19167 38 3PY 0.09635 -0.15832 -0.03158 -0.42591 0.07567 39 3PZ 0.12558 0.55083 -0.90499 0.48146 0.21371 40 4XX -0.07507 -0.00905 -0.01320 0.03684 0.03367 41 4YY 0.04059 0.01429 -0.01045 -0.01416 -0.01500 42 4ZZ 0.00455 -0.02912 0.00839 0.00056 -0.00998 43 4XY -0.00142 0.03380 0.03483 -0.01634 -0.00721 44 4XZ -0.01999 0.05749 -0.00608 0.01143 -0.00943 45 4YZ -0.01076 0.02092 0.02209 -0.00440 0.00342 46 4 C 1S -0.00302 0.00235 -0.00140 0.01429 0.01597 47 2S -0.13047 -0.05324 -0.02647 0.21311 0.02592 48 2PX -0.07926 0.06903 0.05002 0.14745 -0.21824 49 2PY 0.04394 -0.06138 0.03098 -0.06116 0.02489 50 2PZ -0.03046 -0.06330 -0.04030 0.02594 0.00379 51 3S 0.42860 -0.26623 0.31097 -0.77354 -0.35491 52 3PX 0.36853 -0.30747 -0.23150 -0.08671 0.42100 53 3PY -0.29037 0.21645 -0.48093 0.42594 0.17091 54 3PZ 0.27047 0.20239 0.14281 -0.16652 -0.04963 55 4XX -0.02619 0.00993 -0.02951 0.06064 0.04710 56 4YY 0.01114 -0.02815 -0.00637 -0.00804 -0.02144 57 4ZZ 0.00716 0.00009 0.03923 -0.00871 -0.01434 58 4XY 0.05676 -0.01691 0.00262 0.08838 0.01311 59 4XZ 0.01023 -0.05055 -0.03294 -0.04026 0.01289 60 4YZ -0.02404 -0.03182 0.00081 0.00590 -0.00829 61 5 C 1S -0.00302 0.00235 0.00140 0.01429 0.01597 62 2S -0.13048 -0.05325 0.02641 0.21311 0.02597 63 2PX -0.07921 0.06910 -0.05002 0.14746 -0.21829 64 2PY -0.04391 0.06123 0.03096 0.06123 -0.02457 65 2PZ -0.03046 -0.06322 0.04029 0.02593 0.00363 66 3S 0.42857 -0.26607 -0.31090 -0.77351 -0.35515 67 3PX 0.36835 -0.30774 0.23144 -0.08678 0.42110 68 3PY 0.29032 -0.21574 -0.48085 -0.42644 -0.17252 69 3PZ 0.27057 0.20183 -0.14268 -0.16641 -0.04852 70 4XX -0.02620 0.00993 0.02950 0.06062 0.04710 71 4YY 0.01115 -0.02817 0.00637 -0.00801 -0.02141 72 4ZZ 0.00717 0.00011 -0.03923 -0.00872 -0.01437 73 4XY -0.05676 0.01691 0.00261 -0.08838 -0.01311 74 4XZ 0.01024 -0.05057 0.03293 -0.04025 0.01292 75 4YZ 0.02404 0.03183 0.00083 -0.00590 0.00829 76 6 C 1S -0.00092 -0.00523 0.01043 0.00450 -0.00583 77 2S -0.10717 -0.05331 0.04161 0.11949 0.06269 78 2PX 0.11550 -0.06712 0.34249 0.05477 0.08134 79 2PY 0.14810 -0.05370 -0.01311 -0.16791 -0.03979 80 2PZ -0.02793 -0.19899 -0.18676 -0.08923 0.00649 81 3S -0.28178 -0.05882 -0.13442 -0.13814 0.18937 82 3PX -0.62174 0.36477 -1.44586 -0.35448 -0.19081 83 3PY -0.09626 0.15843 -0.03169 0.42621 -0.07523 84 3PZ 0.12569 0.54982 0.90526 0.48209 0.21580 85 4XX -0.07508 -0.00905 0.01317 0.03683 0.03365 86 4YY 0.04059 0.01432 0.01047 -0.01417 -0.01503 87 4ZZ 0.00456 -0.02914 -0.00840 0.00057 -0.00994 88 4XY 0.00143 -0.03381 0.03482 0.01634 0.00718 89 4XZ -0.02000 0.05749 0.00610 0.01143 -0.00946 90 4YZ 0.01076 -0.02091 0.02208 0.00440 -0.00344 91 7 H 1S 0.01486 0.04846 -0.05533 0.01624 -0.01145 92 2S -0.10303 -0.16478 -0.01882 -0.14181 0.07282 93 8 H 1S 0.11078 -0.25539 -0.24957 0.09686 -0.03248 94 2S 0.03641 0.02983 0.21198 0.01996 0.08619 95 9 H 1S 0.11075 -0.25542 0.24952 0.09687 -0.03263 96 2S 0.03642 0.02976 -0.21202 0.02018 0.08687 97 10 H 1S 0.01482 0.04855 0.05534 0.01622 -0.01153 98 2S -0.10305 -0.16504 0.01882 -0.14186 0.07279 99 11 H 1S -0.02311 0.09475 -0.05652 0.40716 0.15947 100 2S -0.12890 -0.30571 0.31663 -0.15708 0.21747 101 12 H 1S -0.21127 0.00804 0.23344 -0.06780 0.19322 102 2S -0.28615 0.22713 -0.04496 0.45137 -0.19415 103 13 H 1S -0.02310 0.09469 0.05651 0.40720 0.15958 104 2S -0.12879 -0.30554 -0.31675 -0.15719 0.21726 105 14 H 1S -0.21127 0.00808 -0.23347 -0.06785 0.19319 106 2S -0.28620 0.22697 0.04490 0.45135 -0.19406 107 15 C 1S -0.01484 0.01425 -0.01304 -0.00883 0.00524 108 2S -0.30083 -0.09261 -0.06007 0.23171 0.12091 109 2PX 0.15097 0.10459 -0.14356 0.10101 0.01460 110 2PY 0.02800 0.05657 -0.25248 0.06052 0.08865 111 2PZ -0.08061 -0.12701 -0.01307 -0.01205 0.14290 112 3S 0.99494 0.06924 0.15931 0.00710 0.02663 113 3PX -0.14371 -0.24979 1.05606 -0.52098 -0.10189 114 3PY -0.36660 0.10427 1.56242 -0.06808 -0.21848 115 3PZ 0.25439 0.29430 -0.18056 0.15934 -0.42505 116 4XX 0.05333 -0.01450 -0.03660 0.00306 -0.01078 117 4YY -0.01916 -0.03913 0.02007 0.04862 0.03738 118 4ZZ -0.06896 0.06036 -0.00195 -0.03437 -0.00287 119 4XY -0.03429 -0.03122 -0.01617 -0.00174 -0.02761 120 4XZ 0.01117 0.01853 0.02255 -0.02001 -0.01910 121 4YZ -0.01529 0.03698 0.00249 -0.07844 -0.07266 122 16 O 1S 0.01870 0.00062 0.00101 0.00010 0.00086 123 2S -0.24418 -0.10394 -0.08985 0.04119 0.05517 124 2PX -0.15063 -0.18754 0.04032 0.00289 -0.06304 125 2PY 0.19042 0.02576 0.00570 0.04349 0.04371 126 2PZ 0.03207 -0.04849 -0.06604 -0.04396 0.06221 127 3S -0.04138 0.20335 0.03435 0.14287 0.05384 128 3PX 0.27232 0.05157 -0.00193 -0.13426 0.08875 129 3PY -0.23540 -0.03795 -0.12668 0.00995 0.01965 130 3PZ -0.01928 0.05691 0.12734 0.08745 -0.11935 131 4XX -0.08488 -0.00737 -0.01817 0.03044 0.06407 132 4YY -0.08850 -0.03549 -0.04535 -0.01452 -0.00762 133 4ZZ -0.03377 -0.05419 -0.01612 0.02610 -0.00812 134 4XY -0.00534 0.01529 0.02909 0.01149 0.06491 135 4XZ 0.00724 -0.01576 -0.02480 0.04172 0.02498 136 4YZ 0.00364 -0.01713 0.00748 0.03509 -0.00838 137 17 C 1S -0.03444 -0.03546 0.00000 -0.01178 -0.00929 138 2S -0.24082 0.02051 0.00002 0.47452 0.44175 139 2PX 0.01427 -0.13523 0.00003 -0.29970 0.49837 140 2PY -0.00001 0.00002 -0.09103 -0.00003 0.00001 141 2PZ 0.02406 0.18574 -0.00003 0.48733 -0.44455 142 3S 0.71252 0.16995 -0.00002 -0.81206 -0.82080 143 3PX 0.04581 0.70330 -0.00006 0.57233 -1.21156 144 3PY 0.00001 -0.00007 0.22018 0.00007 0.00001 145 3PZ 0.02419 -0.53499 0.00003 -1.08163 0.90140 146 4XX -0.02091 -0.10999 -0.00002 0.02691 -0.14301 147 4YY 0.04122 -0.00582 0.00001 0.08029 0.07698 148 4ZZ -0.06644 0.07492 0.00001 -0.05353 0.11058 149 4XY 0.00000 0.00000 0.00386 0.00000 0.00000 150 4XZ 0.03147 0.03705 0.00000 -0.02333 0.00282 151 4YZ 0.00001 0.00000 -0.00180 0.00001 -0.00001 152 18 C 1S -0.01483 0.01424 0.01305 -0.00881 0.00526 153 2S -0.30082 -0.09268 0.06000 0.23167 0.12080 154 2PX 0.15099 0.10449 0.14363 0.10105 0.01467 155 2PY -0.02797 -0.05640 -0.25257 -0.06056 -0.08876 156 2PZ -0.08060 -0.12706 0.01300 -0.01199 0.14304 157 3S 0.99502 0.06964 -0.15881 0.00726 0.02681 158 3PX -0.14376 -0.24900 -1.05620 -0.52129 -0.10253 159 3PY 0.36650 -0.10511 1.56266 0.06821 0.21894 160 3PZ 0.25442 0.29450 0.18084 0.15902 -0.42593 161 4XX 0.05334 -0.01449 0.03661 0.00307 -0.01077 162 4YY -0.01916 -0.03911 -0.02008 0.04860 0.03735 163 4ZZ -0.06896 0.06034 0.00196 -0.03436 -0.00286 164 4XY 0.03428 0.03123 -0.01616 0.00174 0.02761 165 4XZ 0.01118 0.01853 -0.02256 -0.02002 -0.01911 166 4YZ 0.01530 -0.03699 0.00248 0.07845 0.07267 167 19 H 1S -0.35349 0.09199 0.00004 -0.34801 0.32969 168 2S 0.06965 0.07657 -0.00005 1.12422 -0.88266 169 20 H 1S -0.31648 -0.61199 -0.00008 0.05507 -0.58450 170 2S -0.07411 -0.05173 0.00012 -0.38733 1.70623 171 21 O 1S 0.01870 0.00062 -0.00101 0.00010 0.00085 172 2S -0.24417 -0.10394 0.08984 0.04118 0.05511 173 2PX -0.15065 -0.18757 -0.04037 0.00291 -0.06300 174 2PY -0.19042 -0.02574 0.00566 -0.04350 -0.04378 175 2PZ 0.03205 -0.04848 0.06605 -0.04398 0.06219 176 3S -0.04139 0.20313 -0.03437 0.14302 0.05420 177 3PX 0.27233 0.05170 0.00199 -0.13434 0.08858 178 3PY 0.23541 0.03801 -0.12665 -0.00997 -0.01962 179 3PZ -0.01926 0.05698 -0.12737 0.08745 -0.11935 180 4XX -0.08487 -0.00738 0.01817 0.03044 0.06405 181 4YY -0.08849 -0.03551 0.04534 -0.01452 -0.00763 182 4ZZ -0.03377 -0.05417 0.01611 0.02608 -0.00815 183 4XY 0.00534 -0.01531 0.02908 -0.01149 -0.06491 184 4XZ 0.00724 -0.01577 0.02481 0.04172 0.02497 185 4YZ -0.00364 0.01712 0.00748 -0.03509 0.00839 186 22 H 1S -0.26124 0.37132 0.00206 -0.18121 -0.18745 187 2S 0.08844 -0.10150 -0.18012 0.40038 -0.07339 188 23 H 1S -0.26124 0.37136 -0.00201 -0.18125 -0.18754 189 2S 0.08841 -0.10172 0.18007 0.40057 -0.07285 91 92 93 94 95 V V V V V Eigenvalues -- 0.83158 0.84533 0.84832 0.85264 0.86464 1 1 C 1S -0.01962 0.01831 -0.00679 -0.00062 -0.02844 2 2S -0.04818 -0.14765 0.17180 -0.37319 0.38784 3 2PX -0.42911 0.35095 0.10603 0.02424 -0.40824 4 2PY -0.04504 -0.43360 -0.22635 -0.15491 0.30275 5 2PZ -0.13213 0.19634 0.14255 -0.05915 -0.22727 6 3S 0.99319 -1.19057 -1.45595 0.95928 -0.96784 7 3PX 2.17576 -1.36669 -1.22405 -0.19970 1.00768 8 3PY 0.22858 2.26497 0.51420 0.65685 -0.75422 9 3PZ 0.51630 -1.01386 -0.72555 -0.07333 0.56463 10 4XX 0.01204 0.01967 0.01128 -0.05602 0.00270 11 4YY -0.00869 -0.09315 -0.03980 -0.01314 0.01620 12 4ZZ 0.00372 0.01068 0.00594 0.01478 0.02427 13 4XY 0.01141 -0.00222 0.01117 0.00639 0.07525 14 4XZ -0.00308 0.01612 -0.01178 -0.00623 -0.04434 15 4YZ 0.00957 0.00239 0.00239 0.00516 0.04979 16 2 C 1S 0.01962 -0.01831 0.00678 -0.00061 -0.02844 17 2S 0.04792 0.14761 -0.17173 -0.37328 0.38781 18 2PX 0.42902 -0.35103 -0.10610 0.02430 -0.40812 19 2PY -0.04499 -0.43353 -0.22637 0.15499 -0.30250 20 2PZ 0.13221 -0.19641 -0.14259 -0.05911 -0.22721 21 3S -0.99242 1.19078 1.45570 0.95938 -0.96820 22 3PX -2.17560 1.36703 1.22425 -0.19967 1.00716 23 3PY 0.22846 2.26464 0.51422 -0.65733 0.75347 24 3PZ -0.51639 1.01402 0.72565 -0.07350 0.56442 25 4XX -0.01206 -0.01968 -0.01128 -0.05601 0.00271 26 4YY 0.00867 0.09315 0.03980 -0.01316 0.01618 27 4ZZ -0.00371 -0.01067 -0.00594 0.01477 0.02427 28 4XY 0.01139 -0.00222 0.01117 -0.00637 -0.07523 29 4XZ 0.00308 -0.01612 0.01178 -0.00623 -0.04435 30 4YZ 0.00959 0.00239 0.00238 -0.00515 -0.04978 31 3 C 1S 0.00203 0.00806 0.02260 -0.01143 0.01315 32 2S -0.03458 0.06573 -0.07030 -0.12367 -0.09872 33 2PX 0.01342 0.05366 -0.05560 -0.10874 0.00872 34 2PY -0.10976 0.17473 0.31940 -0.24704 0.17442 35 2PZ 0.44456 0.25880 -0.01402 -0.08946 0.01085 36 3S 0.67272 -0.94662 -0.61284 0.17456 -0.14012 37 3PX -0.39354 -0.43003 0.83269 0.50694 -0.10844 38 3PY 0.70416 -1.03035 -1.36871 0.71247 -0.77169 39 3PZ -2.47832 -1.09153 0.26198 0.22742 0.03583 40 4XX 0.03397 0.00131 -0.03591 -0.00378 -0.01846 41 4YY 0.01677 -0.00333 0.02861 0.02964 0.02796 42 4ZZ -0.03580 -0.00318 -0.00169 -0.04865 -0.02599 43 4XY -0.02051 0.01962 0.01384 0.03319 0.00817 44 4XZ 0.01972 -0.01044 -0.02172 0.00567 0.00057 45 4YZ -0.02531 0.02137 0.00194 0.02294 0.01020 46 4 C 1S -0.00158 0.01369 0.01626 0.00598 0.01252 47 2S -0.02829 -0.09783 -0.06899 -0.29071 -0.13072 48 2PX 0.12680 -0.42377 0.55265 0.32290 -0.18104 49 2PY 0.33380 0.13720 -0.01941 0.07233 0.10183 50 2PZ 0.23447 0.05007 -0.14486 -0.07509 -0.12699 51 3S 0.18445 0.66337 0.36215 0.37223 0.39380 52 3PX -0.43210 1.25468 -1.79965 -0.64786 0.39165 53 3PY -1.77274 -0.67446 0.29075 -0.24268 -0.12854 54 3PZ -1.43000 -0.61333 0.32538 0.45913 0.15190 55 4XX -0.00177 -0.00391 0.01085 -0.01338 0.00573 56 4YY -0.03145 -0.01589 -0.00095 -0.03228 -0.01562 57 4ZZ 0.03017 0.03729 0.00822 0.00176 0.01094 58 4XY 0.00636 -0.01358 0.01052 0.04328 -0.01906 59 4XZ -0.02638 0.03386 -0.01036 -0.05975 0.01756 60 4YZ 0.01124 0.00055 -0.01370 -0.08282 -0.04917 61 5 C 1S 0.00156 -0.01369 -0.01626 0.00598 0.01252 62 2S 0.02816 0.09772 0.06900 -0.29071 -0.13069 63 2PX -0.12652 0.42387 -0.55269 0.32273 -0.18093 64 2PY 0.33386 0.13713 -0.01935 -0.07243 -0.10175 65 2PZ -0.23447 -0.05009 0.14484 -0.07500 -0.12693 66 3S -0.18406 -0.66322 -0.36214 0.37233 0.39373 67 3PX 0.43131 -1.25494 1.79982 -0.64734 0.39130 68 3PY -1.77271 -0.67429 0.29053 0.24314 0.12832 69 3PZ 1.43009 0.61343 -0.32538 0.45869 0.15174 70 4XX 0.00172 0.00390 -0.01085 -0.01340 0.00574 71 4YY 0.03145 0.01588 0.00095 -0.03228 -0.01562 72 4ZZ -0.03016 -0.03729 -0.00822 0.00178 0.01094 73 4XY 0.00639 -0.01358 0.01052 -0.04328 0.01905 74 4XZ 0.02636 -0.03388 0.01036 -0.05974 0.01757 75 4YZ 0.01125 0.00059 -0.01371 0.08282 0.04915 76 6 C 1S -0.00203 -0.00806 -0.02260 -0.01144 0.01314 77 2S 0.03454 -0.06576 0.07031 -0.12362 -0.09854 78 2PX -0.01353 -0.05369 0.05568 -0.10872 0.00871 79 2PY -0.10968 0.17478 0.31930 0.24713 -0.17424 80 2PZ -0.44467 -0.25883 0.01401 -0.08931 0.01084 81 3S -0.67317 0.94656 0.61280 0.17460 -0.14067 82 3PX 0.39399 0.43016 -0.83300 0.50674 -0.10824 83 3PY 0.70396 -1.03053 -1.36842 -0.71272 0.77146 84 3PZ 2.47848 1.09159 -0.26198 0.22663 0.03587 85 4XX -0.03402 -0.00131 0.03591 -0.00376 -0.01843 86 4YY -0.01674 0.00334 -0.02861 0.02963 0.02791 87 4ZZ 0.03579 0.00316 0.00170 -0.04865 -0.02596 88 4XY -0.02052 0.01961 0.01383 -0.03319 -0.00818 89 4XZ -0.01969 0.01045 0.02172 0.00566 0.00056 90 4YZ -0.02532 0.02136 0.00193 -0.02293 -0.01019 91 7 H 1S 0.03765 0.05122 0.18585 -0.02869 0.18568 92 2S 0.19833 -0.42606 -0.80246 0.28874 -0.62458 93 8 H 1S 0.18783 -0.22366 -0.01140 -0.12231 -0.37432 94 2S -0.90773 1.58415 0.60156 -0.41979 1.46830 95 9 H 1S -0.18789 0.22358 0.01138 -0.12237 -0.37440 96 2S 0.90756 -1.58408 -0.60134 -0.41954 1.46886 97 10 H 1S -0.03764 -0.05121 -0.18583 -0.02875 0.18550 98 2S -0.19840 0.42605 0.80231 0.28894 -0.62408 99 11 H 1S -0.11648 0.10246 -0.17184 0.26758 0.05817 100 2S 0.25352 -0.63475 1.04608 -0.93417 0.03293 101 12 H 1S 0.04587 -0.18336 0.02909 -0.14335 0.15099 102 2S -0.29166 0.87759 -0.79458 0.25661 -0.49358 103 13 H 1S 0.11631 -0.10240 0.17183 0.26761 0.05815 104 2S -0.25392 0.63449 -1.04602 -0.93448 0.03299 105 14 H 1S -0.04605 0.18332 -0.02909 -0.14337 0.15101 106 2S 0.29189 -0.87752 0.79450 0.25683 -0.49388 107 15 C 1S -0.01629 -0.00041 -0.02080 -0.01311 -0.00672 108 2S 0.14774 0.09803 0.23497 0.14143 0.06179 109 2PX -0.10368 -0.00002 0.02232 -0.00172 0.02383 110 2PY -0.13417 -0.12022 -0.11200 -0.10009 -0.03591 111 2PZ -0.06739 -0.13010 -0.21681 -0.23645 -0.14530 112 3S -0.55432 0.14598 0.03839 -0.60943 -0.03169 113 3PX 0.91144 0.26210 -0.08905 0.19736 -0.03643 114 3PY 0.64130 0.50634 0.87424 0.15528 0.07721 115 3PZ 0.33133 0.76133 0.82516 0.24111 0.46070 116 4XX -0.02077 0.01716 0.06133 -0.01491 0.01398 117 4YY 0.01571 0.01328 0.02430 0.02506 0.01488 118 4ZZ 0.00064 0.00533 -0.05293 -0.02185 -0.02154 119 4XY -0.01159 -0.00519 -0.01039 -0.04696 -0.02519 120 4XZ 0.01281 -0.00197 0.00171 -0.03319 -0.01173 121 4YZ 0.00312 -0.00174 -0.01423 -0.02798 -0.01079 122 16 O 1S 0.00001 0.00383 0.00842 0.00371 0.00485 123 2S 0.05869 0.01939 0.01434 0.14640 0.05342 124 2PX -0.02889 -0.01834 -0.05733 0.12569 0.05969 125 2PY -0.08758 -0.04914 0.04636 0.07664 0.02764 126 2PZ 0.02091 0.01193 0.12439 0.10908 0.09651 127 3S -0.25468 -0.21182 -0.09414 -0.26169 -0.19516 128 3PX 0.06811 0.11492 0.14840 -0.07051 -0.03269 129 3PY 0.03053 0.00196 -0.14312 -0.10125 -0.05947 130 3PZ 0.03679 -0.02013 -0.17671 -0.14982 -0.09182 131 4XX 0.01476 0.01143 0.01022 0.04523 0.01282 132 4YY 0.00097 -0.00552 0.01236 0.03738 0.02010 133 4ZZ 0.03348 0.01904 0.00341 0.04892 0.02188 134 4XY -0.00021 0.00212 0.01946 0.03546 -0.00182 135 4XZ 0.00782 0.00190 0.03198 0.01146 -0.00060 136 4YZ 0.01225 0.00224 -0.01510 0.00456 0.00811 137 17 C 1S 0.00000 0.00001 -0.00001 0.04519 0.02307 138 2S -0.00021 0.00001 -0.00003 0.14945 -0.15089 139 2PX -0.00018 -0.00003 -0.00002 0.01913 -0.20488 140 2PY -0.02709 0.01538 -0.05101 0.00002 0.00000 141 2PZ 0.00014 0.00000 0.00003 -0.20514 0.04532 142 3S 0.00038 -0.00001 0.00005 -0.25279 0.34442 143 3PX 0.00049 0.00006 0.00010 -0.28627 0.43386 144 3PY 0.09003 -0.00458 0.05788 -0.00005 0.00001 145 3PZ -0.00029 -0.00003 -0.00005 0.28221 -0.23452 146 4XX 0.00004 0.00000 0.00000 0.00319 0.03100 147 4YY -0.00004 0.00000 -0.00001 0.03154 -0.00667 148 4ZZ -0.00003 0.00001 0.00000 0.05555 -0.00405 149 4XY -0.00369 -0.01175 -0.00107 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.01329 -0.00656 151 4YZ -0.02506 -0.00994 0.02462 0.00001 0.00000 152 18 C 1S 0.01630 0.00040 0.02080 -0.01312 -0.00671 153 2S -0.14788 -0.09799 -0.23505 0.14142 0.06184 154 2PX 0.10369 0.00001 -0.02230 -0.00178 0.02384 155 2PY -0.13415 -0.12020 -0.11209 0.10019 0.03599 156 2PZ 0.06716 0.12997 0.21685 -0.23641 -0.14529 157 3S 0.55448 -0.14616 -0.03808 -0.60943 -0.03175 158 3PX -0.91139 -0.26208 0.08895 0.19777 -0.03639 159 3PY 0.64122 0.50638 0.87448 -0.15562 -0.07747 160 3PZ -0.33075 -0.76112 -0.82513 0.24105 0.46070 161 4XX 0.02078 -0.01716 -0.06133 -0.01492 0.01398 162 4YY -0.01576 -0.01328 -0.02431 0.02506 0.01488 163 4ZZ -0.00061 -0.00534 0.05294 -0.02183 -0.02155 164 4XY -0.01162 -0.00519 -0.01041 0.04696 0.02518 165 4XZ -0.01279 0.00196 -0.00170 -0.03318 -0.01173 166 4YZ 0.00302 -0.00174 -0.01425 0.02799 0.01080 167 19 H 1S -0.00005 0.00005 -0.00004 0.38366 0.12137 168 2S 0.00022 -0.00002 0.00006 -0.39225 0.12222 169 20 H 1S 0.00017 0.00004 -0.00005 0.23149 0.22328 170 2S -0.00063 -0.00006 -0.00006 0.21820 -0.56646 171 21 O 1S -0.00002 -0.00383 -0.00842 0.00371 0.00485 172 2S -0.05873 -0.01935 -0.01440 0.14640 0.05346 173 2PX 0.02890 0.01837 0.05729 0.12570 0.05968 174 2PY -0.08754 -0.04915 0.04639 -0.07662 -0.02762 175 2PZ -0.02096 -0.01192 -0.12441 0.10904 0.09651 176 3S 0.25460 0.21175 0.09426 -0.26175 -0.19521 177 3PX -0.06810 -0.11494 -0.14840 -0.07049 -0.03270 178 3PY 0.03053 0.00196 -0.14319 0.10125 0.05946 179 3PZ -0.03671 0.02010 0.17673 -0.14973 -0.09182 180 4XX -0.01481 -0.01142 -0.01024 0.04523 0.01284 181 4YY -0.00095 0.00553 -0.01238 0.03738 0.02011 182 4ZZ -0.03348 -0.01903 -0.00343 0.04893 0.02189 183 4XY -0.00016 0.00212 0.01948 -0.03546 0.00182 184 4XZ -0.00786 -0.00190 -0.03198 0.01144 -0.00058 185 4YZ 0.01226 0.00225 -0.01510 -0.00457 -0.00811 186 22 H 1S 0.09450 0.09639 0.29331 -0.21782 -0.11345 187 2S -0.37017 -0.53336 -0.98717 0.46792 0.41891 188 23 H 1S -0.09419 -0.09641 -0.29324 -0.21783 -0.11344 189 2S 0.37020 0.53354 0.98700 0.46794 0.41879 96 97 98 99 100 V V V V V Eigenvalues -- 0.86757 0.88020 0.89905 0.91603 0.92079 1 1 C 1S 0.00145 -0.00005 -0.00345 0.00538 -0.00067 2 2S 0.09651 0.05330 -0.24795 -0.13410 -0.43872 3 2PX -0.05925 0.25613 -0.07116 0.24239 0.09620 4 2PY 0.16255 -0.18631 -0.06663 -0.14977 -0.11840 5 2PZ -0.09889 0.04501 -0.05192 0.11453 0.06440 6 3S 0.00335 -0.42902 0.58883 0.59693 1.37239 7 3PX -0.04454 -1.23080 0.00326 -0.54619 0.44183 8 3PY -0.67674 -0.14331 0.38402 0.46555 0.95564 9 3PZ -0.02036 -0.61891 0.04107 -0.24479 0.32786 10 4XX -0.01204 0.02376 0.00291 0.01484 -0.00453 11 4YY 0.04550 -0.03083 -0.01204 0.00859 -0.03314 12 4ZZ -0.00543 -0.01242 -0.02229 -0.05561 -0.02937 13 4XY 0.03224 -0.01157 0.00845 -0.02544 -0.01346 14 4XZ -0.00451 0.00680 -0.04720 0.01201 0.01373 15 4YZ 0.02062 -0.00048 0.03106 0.00933 -0.00941 16 2 C 1S -0.00144 0.00004 -0.00345 0.00538 0.00066 17 2S -0.09660 -0.05310 -0.24791 -0.13371 0.43891 18 2PX 0.05942 -0.25629 -0.07115 0.24225 -0.09645 19 2PY 0.16263 -0.18641 0.06659 0.14958 -0.11856 20 2PZ 0.09899 -0.04515 -0.05191 0.11447 -0.06451 21 3S -0.00304 0.42853 0.58885 0.59579 -1.37304 22 3PX 0.04411 1.23119 0.00325 -0.54628 -0.44118 23 3PY -0.67698 -0.14313 -0.38383 -0.46469 0.95617 24 3PZ 0.02012 0.61914 0.04107 -0.24492 -0.32756 25 4XX 0.01205 -0.02376 0.00290 0.01484 0.00451 26 4YY -0.04551 0.03084 -0.01203 0.00863 0.03314 27 4ZZ 0.00542 0.01244 -0.02229 -0.05558 0.02943 28 4XY 0.03225 -0.01159 -0.00845 0.02542 -0.01349 29 4XZ 0.00454 -0.00681 -0.04720 0.01200 -0.01375 30 4YZ 0.02064 -0.00050 -0.03105 -0.00933 -0.00939 31 3 C 1S 0.02948 -0.01544 -0.01318 -0.00802 0.00129 32 2S -0.39042 0.20150 -0.00064 -0.00548 0.03540 33 2PX 0.00834 -0.04038 -0.05609 -0.05332 0.17710 34 2PY 0.49380 -0.15552 -0.20915 -0.11065 0.03880 35 2PZ 0.07809 0.09004 -0.04706 -0.07718 0.04345 36 3S 0.82605 -0.43867 -0.11589 0.12511 -0.22866 37 3PX 0.37950 1.59856 0.15519 0.02101 -1.72174 38 3PY -1.07217 0.41310 0.62990 0.34397 0.01609 39 3PZ -0.22435 -0.29460 0.57882 0.37335 -0.49083 40 4XX -0.06872 0.02140 -0.00106 0.01901 0.02351 41 4YY 0.11070 -0.02922 0.01747 0.00087 0.02515 42 4ZZ -0.06437 0.02002 -0.02784 -0.01916 -0.05037 43 4XY 0.00312 0.01881 0.01543 -0.00676 0.03872 44 4XZ -0.01734 -0.04946 0.00836 0.01849 0.08199 45 4YZ 0.00882 -0.00816 0.02007 0.00928 0.02890 46 4 C 1S -0.00606 -0.00286 0.01038 0.01093 0.00767 47 2S -0.01660 0.10369 0.07678 0.06568 -0.24999 48 2PX -0.12287 0.29554 -0.20554 -0.45678 0.23669 49 2PY 0.15462 0.03558 -0.00352 -0.02250 0.14505 50 2PZ -0.04927 0.18596 0.01007 0.03975 -0.12780 51 3S 0.12124 -0.33125 -0.53971 -0.48165 0.65944 52 3PX 0.23493 -1.12807 0.52785 0.60599 -0.06808 53 3PY -0.45101 -0.05438 0.13665 0.16156 -0.72002 54 3PZ -0.07005 -0.72465 0.14126 0.08389 0.00422 55 4XX -0.01081 0.00423 0.02177 0.03247 -0.00660 56 4YY -0.01372 0.00458 -0.00936 -0.01093 -0.02501 57 4ZZ 0.01483 -0.00098 0.00114 -0.00354 0.00677 58 4XY -0.01191 -0.00281 0.02258 -0.08753 0.03506 59 4XZ 0.03314 0.05018 0.01709 0.01916 -0.10289 60 4YZ -0.03461 0.01877 -0.04225 -0.02352 -0.02259 61 5 C 1S 0.00605 0.00286 0.01037 0.01092 -0.00768 62 2S 0.01664 -0.10376 0.07680 0.06593 0.24992 63 2PX 0.12296 -0.29545 -0.20556 -0.45711 -0.23621 64 2PY 0.15464 0.03557 0.00360 0.02272 0.14507 65 2PZ 0.04932 -0.18602 0.01006 0.03986 0.12780 66 3S -0.12135 0.33142 -0.53980 -0.48228 -0.65894 67 3PX -0.23518 1.12799 0.52794 0.60649 0.06731 68 3PY -0.45105 -0.05450 -0.13690 -0.16243 -0.71987 69 3PZ 0.06995 0.72474 0.14136 0.08401 -0.00442 70 4XX 0.01080 -0.00422 0.02176 0.03249 0.00656 71 4YY 0.01372 -0.00459 -0.00935 -0.01092 0.02502 72 4ZZ -0.01484 0.00098 0.00114 -0.00354 -0.00676 73 4XY -0.01191 -0.00283 -0.02259 0.08756 0.03499 74 4XZ -0.03316 -0.05019 0.01709 0.01925 0.10288 75 4YZ -0.03463 0.01877 0.04225 0.02349 -0.02263 76 6 C 1S -0.02948 0.01544 -0.01318 -0.00802 -0.00127 77 2S 0.39050 -0.20145 -0.00061 -0.00556 -0.03538 78 2PX -0.00829 0.04039 -0.05608 -0.05344 -0.17705 79 2PY 0.49382 -0.15557 0.20921 0.11066 0.03874 80 2PZ -0.07808 -0.09008 -0.04712 -0.07726 -0.04332 81 3S -0.82617 0.43816 -0.11605 0.12546 0.22876 82 3PX -0.37957 -1.59873 0.15509 0.02203 1.72196 83 3PY -1.07230 0.41349 -0.63011 -0.34387 0.01623 84 3PZ 0.22427 0.29475 0.57904 0.37393 0.49028 85 4XX 0.06872 -0.02140 -0.00105 0.01898 -0.02352 86 4YY -0.11071 0.02921 0.01747 0.00085 -0.02516 87 4ZZ 0.06439 -0.02001 -0.02784 -0.01911 0.05040 88 4XY 0.00311 0.01882 -0.01544 0.00680 0.03872 89 4XZ 0.01735 0.04945 0.00836 0.01843 -0.08200 90 4YZ 0.00881 -0.00815 -0.02006 -0.00925 0.02891 91 7 H 1S 0.43936 -0.11354 -0.08815 -0.07601 0.03721 92 2S -1.38306 0.52850 0.38009 0.23659 -0.12542 93 8 H 1S 0.06289 -0.09065 -0.13189 0.09738 -0.20805 94 2S -0.31207 0.64687 -0.10462 -0.72192 0.55101 95 9 H 1S -0.06275 0.09054 -0.13188 0.09761 0.20792 96 2S 0.31157 -0.64626 -0.10472 -0.72261 -0.55024 97 10 H 1S -0.43940 0.11355 -0.08819 -0.07604 -0.03713 98 2S 1.38323 -0.52862 0.38023 0.23658 0.12525 99 11 H 1S 0.10190 0.04472 0.17278 -0.17675 -0.41407 100 2S -0.11878 0.03084 0.21467 0.58691 0.88000 101 12 H 1S -0.08700 -0.08238 0.10487 0.37915 0.17544 102 2S 0.35920 -0.68000 -0.30285 -0.59523 -0.07722 103 13 H 1S -0.10193 -0.04457 0.17279 -0.17635 0.41420 104 2S 0.11874 -0.03110 0.21460 0.58593 -0.88054 105 14 H 1S 0.08695 0.08234 0.10490 0.37903 -0.17581 106 2S -0.35899 0.68000 -0.30285 -0.59499 0.07788 107 15 C 1S 0.00787 0.02775 -0.00378 -0.00447 -0.00086 108 2S -0.18318 -0.07355 -0.55978 0.13400 -0.32140 109 2PX -0.07869 -0.04887 0.07617 0.10278 0.05685 110 2PY 0.10502 -0.03848 0.22835 -0.03292 0.22360 111 2PZ 0.31608 0.57111 0.47541 -0.30466 0.02345 112 3S 0.35879 -0.37771 1.33112 -0.45980 1.12157 113 3PX 0.37577 0.72579 -0.09227 -0.33073 -0.20875 114 3PY -0.17228 0.30392 -0.63579 0.11002 -1.04672 115 3PZ -0.99214 -2.28542 -1.09003 0.33362 0.98058 116 4XX -0.01349 -0.00921 -0.07630 -0.03121 -0.04057 117 4YY -0.01669 -0.00344 -0.03255 0.03095 -0.02837 118 4ZZ 0.01788 -0.00027 0.00418 0.00384 0.06004 119 4XY -0.02820 0.00620 -0.04113 -0.02750 -0.00442 120 4XZ 0.00513 0.00109 -0.03724 -0.01421 0.00022 121 4YZ 0.03143 0.01031 0.02697 -0.05488 0.03510 122 16 O 1S 0.00184 -0.00341 -0.00125 -0.00179 0.00536 123 2S -0.04244 0.07490 0.05146 -0.01079 0.10937 124 2PX -0.04208 -0.05485 0.14082 0.04509 -0.00612 125 2PY 0.05454 -0.05090 0.05655 0.10150 -0.00059 126 2PZ 0.05513 0.09284 0.05729 0.03626 -0.12856 127 3S 0.00073 0.07839 -0.01508 0.07483 -0.53252 128 3PX 0.02879 -0.14415 -0.21575 -0.26021 0.23291 129 3PY -0.03913 0.03885 0.06994 -0.13022 0.05045 130 3PZ 0.05479 0.10421 0.05788 -0.08159 0.13336 131 4XX -0.00676 0.03521 0.00472 0.01760 0.01332 132 4YY -0.00703 0.01694 0.02724 -0.03288 0.05758 133 4ZZ -0.02420 0.01527 0.01631 -0.00466 0.01608 134 4XY 0.00055 -0.01509 0.02102 0.00872 -0.00992 135 4XZ -0.02170 0.01502 -0.00043 -0.00200 -0.01775 136 4YZ 0.00726 0.00109 0.02061 0.01089 0.01204 137 17 C 1S -0.00001 0.00000 0.01631 0.00524 0.00000 138 2S -0.00001 0.00005 0.22516 -0.34011 0.00011 139 2PX 0.00005 0.00007 -0.21718 -0.37518 0.00016 140 2PY 0.02999 0.00657 0.00000 0.00001 0.02369 141 2PZ 0.00001 -0.00003 0.09299 0.10622 -0.00004 142 3S 0.00001 -0.00011 -0.35795 1.03248 -0.00039 143 3PX -0.00004 -0.00016 0.22876 0.86171 -0.00036 144 3PY -0.03876 -0.06055 0.00000 0.00002 0.05451 145 3PZ 0.00000 0.00008 -0.20774 -0.58714 0.00027 146 4XX -0.00001 0.00000 0.02663 -0.01421 0.00001 147 4YY -0.00001 0.00001 0.04545 0.00692 -0.00001 148 4ZZ 0.00001 0.00000 -0.01508 -0.00577 0.00000 149 4XY -0.00096 -0.00907 0.00000 0.00000 -0.00056 150 4XZ 0.00000 0.00000 0.01923 -0.01215 0.00000 151 4YZ 0.01453 -0.01375 0.00000 0.00000 -0.00386 152 18 C 1S -0.00786 -0.02776 -0.00379 -0.00448 0.00086 153 2S 0.18321 0.07362 -0.55973 0.13426 0.32138 154 2PX 0.07869 0.04883 0.07618 0.10273 -0.05694 155 2PY 0.10507 -0.03836 -0.22838 0.03314 0.22361 156 2PZ -0.31608 -0.57113 0.47527 -0.30480 -0.02321 157 3S -0.35887 0.37802 1.33103 -0.46052 -1.12175 158 3PX -0.37585 -0.72585 -0.09246 -0.33072 0.20914 159 3PY -0.17246 0.30366 0.63592 -0.11092 -1.04671 160 3PZ 0.99213 2.28570 -1.08969 0.33325 -0.98097 161 4XX 0.01349 0.00925 -0.07629 -0.03117 0.04060 162 4YY 0.01667 0.00344 -0.03254 0.03096 0.02834 163 4ZZ -0.01785 0.00026 0.00416 0.00379 -0.06003 164 4XY -0.02823 0.00620 0.04113 0.02749 -0.00444 165 4XZ -0.00511 -0.00110 -0.03724 -0.01421 -0.00019 166 4YZ 0.03143 0.01033 -0.02696 0.05492 0.03505 167 19 H 1S -0.00003 0.00000 -0.07451 0.09435 -0.00004 168 2S -0.00004 -0.00004 0.38977 0.22707 -0.00013 169 20 H 1S -0.00010 -0.00004 0.25593 0.10957 -0.00005 170 2S 0.00009 0.00017 -0.23379 -0.95318 0.00039 171 21 O 1S -0.00184 0.00341 -0.00125 -0.00180 -0.00536 172 2S 0.04238 -0.07488 0.05143 -0.01092 -0.10937 173 2PX 0.04201 0.05481 0.14084 0.04512 0.00608 174 2PY 0.05457 -0.05089 -0.05657 -0.10153 -0.00051 175 2PZ -0.05520 -0.09282 0.05728 0.03632 0.12850 176 3S -0.00056 -0.07848 -0.01498 0.07531 0.53246 177 3PX -0.02877 0.14428 -0.21577 -0.26038 -0.23266 178 3PY -0.03913 0.03890 -0.06994 0.13030 0.05036 179 3PZ -0.05474 -0.10425 0.05784 -0.08169 -0.13328 180 4XX 0.00674 -0.03521 0.00471 0.01757 -0.01333 181 4YY 0.00701 -0.01694 0.02723 -0.03294 -0.05755 182 4ZZ 0.02417 -0.01526 0.01630 -0.00468 -0.01608 183 4XY 0.00056 -0.01509 -0.02102 -0.00874 -0.00991 184 4XZ 0.02169 -0.01501 -0.00043 -0.00200 0.01775 185 4YZ 0.00727 0.00109 -0.02060 -0.01089 0.01204 186 22 H 1S -0.15456 -0.17532 0.21423 -0.22450 -0.38911 187 2S 0.88540 1.26474 -1.26861 0.54409 0.40040 188 23 H 1S 0.15466 0.17523 0.21433 -0.22412 0.38935 189 2S -0.88543 -1.26451 -1.26891 0.54347 -0.40077 101 102 103 104 105 V V V V V Eigenvalues -- 0.93395 0.94100 0.94862 0.96370 1.02697 1 1 C 1S 0.00676 0.00277 -0.00052 -0.00441 -0.00748 2 2S -0.12958 0.21833 -0.01116 -0.19711 -0.16314 3 2PX 0.15951 0.03664 -0.01846 0.06208 0.08539 4 2PY -0.05776 -0.00630 -0.20269 -0.15134 -0.09440 5 2PZ 0.03637 0.02101 -0.03785 0.06143 0.05586 6 3S 0.09331 -0.27811 -0.24988 0.38730 0.62254 7 3PX -0.11833 -0.18351 0.65859 -0.26987 -0.12931 8 3PY -0.19986 0.14200 1.20521 0.31242 0.34221 9 3PZ -0.02646 -0.09657 0.44419 -0.16158 -0.02841 10 4XX 0.02443 0.00145 0.02753 -0.01967 -0.00748 11 4YY -0.02372 0.03234 -0.03683 -0.00431 -0.00803 12 4ZZ -0.01011 -0.01172 0.00535 -0.02133 -0.01646 13 4XY -0.05478 0.01909 -0.00936 -0.02511 0.00991 14 4XZ 0.01809 -0.01148 0.02674 -0.01311 -0.01243 15 4YZ -0.00358 0.00876 -0.00378 -0.02569 0.00423 16 2 C 1S 0.00676 0.00277 0.00052 -0.00440 -0.00748 17 2S -0.12951 0.21832 0.01113 -0.19713 -0.16305 18 2PX 0.15948 0.03663 0.01853 0.06207 0.08538 19 2PY 0.05782 0.00635 -0.20262 0.15134 0.09443 20 2PZ 0.03635 0.02100 0.03789 0.06142 0.05585 21 3S 0.09287 -0.27811 0.24999 0.38740 0.62206 22 3PX -0.11815 -0.18327 -0.65865 -0.26954 -0.12920 23 3PY 0.19939 -0.14233 1.20518 -0.31263 -0.34253 24 3PZ -0.02635 -0.09641 -0.44424 -0.16136 -0.02842 25 4XX 0.02445 0.00146 -0.02753 -0.01965 -0.00749 26 4YY -0.02375 0.03234 0.03683 -0.00432 -0.00803 27 4ZZ -0.01010 -0.01172 -0.00536 -0.02133 -0.01644 28 4XY 0.05477 -0.01908 -0.00933 0.02512 -0.00990 29 4XZ 0.01810 -0.01148 -0.02674 -0.01310 -0.01242 30 4YZ 0.00358 -0.00875 -0.00377 0.02569 -0.00423 31 3 C 1S 0.00337 0.00167 0.00155 -0.00763 -0.00267 32 2S -0.15335 0.17457 -0.25215 -0.63588 -0.00637 33 2PX 0.06938 0.09354 0.11091 -0.01516 -0.01701 34 2PY 0.40331 -0.04952 0.16430 0.40934 0.12990 35 2PZ 0.00529 0.03702 0.02780 0.00383 0.01720 36 3S 0.30374 0.06809 1.30909 1.75539 0.13318 37 3PX -0.47306 -0.00545 -0.77755 0.13387 0.36334 38 3PY -0.96471 0.36990 -0.33352 -0.35349 0.10417 39 3PZ 0.11657 -0.00196 -0.33575 -0.08819 -0.03761 40 4XX -0.01116 0.01804 -0.00414 -0.08430 -0.00721 41 4YY -0.01469 0.00978 -0.01462 0.06243 0.01266 42 4ZZ -0.00995 0.01294 0.01720 -0.06860 -0.01723 43 4XY -0.02861 0.02547 0.02677 0.02941 0.00525 44 4XZ -0.02532 0.02900 0.02479 0.01317 -0.00050 45 4YZ 0.00226 0.00149 0.00992 0.00194 -0.00259 46 4 C 1S 0.00532 0.00996 -0.02914 -0.00927 0.00238 47 2S -0.28620 0.41127 0.61330 0.34676 -0.44428 48 2PX 0.00735 0.15746 0.10472 -0.06934 0.07773 49 2PY 0.08618 -0.02593 -0.21304 -0.00180 0.27701 50 2PZ -0.21622 0.02130 0.26619 0.12419 -0.33341 51 3S 0.50942 -0.86506 -1.21909 -0.74431 1.44675 52 3PX 0.08006 -0.30275 0.03163 0.07735 -0.16092 53 3PY 0.10070 0.13577 0.41859 0.03169 -0.58891 54 3PZ 0.09959 -0.06176 -0.45254 -0.07562 0.66946 55 4XX 0.03895 0.00189 -0.05494 -0.04890 0.00438 56 4YY -0.06720 0.04155 0.04366 0.07496 -0.04703 57 4ZZ -0.02342 0.03035 0.07042 0.01209 -0.01862 58 4XY 0.07037 -0.01569 0.01818 -0.00749 -0.10202 59 4XZ -0.00133 -0.01334 -0.02427 -0.00441 0.01717 60 4YZ 0.00760 0.00256 0.01627 -0.01041 -0.04352 61 5 C 1S 0.00531 0.00995 0.02915 -0.00928 0.00238 62 2S -0.28600 0.41143 -0.61320 0.34695 -0.44415 63 2PX 0.00738 0.15751 -0.10473 -0.06935 0.07767 64 2PY -0.08609 0.02597 -0.21305 0.00187 -0.27695 65 2PZ -0.21614 0.02134 -0.26624 0.12426 -0.33338 66 3S 0.50910 -0.86536 1.21878 -0.74476 1.44654 67 3PX 0.08001 -0.30273 -0.03162 0.07748 -0.16080 68 3PY -0.10091 -0.13589 0.41849 -0.03184 0.58881 69 3PZ 0.09943 -0.06179 0.45261 -0.07569 0.66938 70 4XX 0.03891 0.00188 0.05495 -0.04891 0.00439 71 4YY -0.06716 0.04156 -0.04366 0.07497 -0.04705 72 4ZZ -0.02339 0.03037 -0.07042 0.01210 -0.01859 73 4XY -0.07039 0.01569 0.01815 0.00750 0.10201 74 4XZ -0.00134 -0.01335 0.02426 -0.00442 0.01717 75 4YZ -0.00761 -0.00256 0.01628 0.01041 0.04351 76 6 C 1S 0.00337 0.00167 -0.00155 -0.00763 -0.00267 77 2S -0.15342 0.17448 0.25195 -0.63601 -0.00633 78 2PX 0.06938 0.09359 -0.11085 -0.01516 -0.01704 79 2PY -0.40341 0.04947 0.16406 -0.40937 -0.12988 80 2PZ 0.00528 0.03702 -0.02780 0.00378 0.01724 81 3S 0.30396 0.06860 -1.30841 1.75608 0.13293 82 3PX -0.47321 -0.00578 0.77743 0.13358 0.36318 83 3PY 0.96504 -0.36984 -0.33332 0.35349 -0.10404 84 3PZ 0.11656 -0.00203 0.33582 -0.08823 -0.03770 85 4XX -0.01117 0.01804 0.00412 -0.08430 -0.00723 86 4YY -0.01470 0.00978 0.01463 0.06243 0.01265 87 4ZZ -0.00994 0.01294 -0.01722 -0.06860 -0.01721 88 4XY 0.02861 -0.02548 0.02676 -0.02942 -0.00526 89 4XZ -0.02531 0.02901 -0.02478 0.01317 -0.00048 90 4YZ -0.00227 -0.00149 0.00992 -0.00192 0.00258 91 7 H 1S 0.11731 0.07646 0.07964 0.48399 0.13572 92 2S -0.73631 0.21578 -0.44359 -1.12469 -0.10737 93 8 H 1S 0.25617 -0.10546 -0.14815 -0.01820 -0.01610 94 2S -0.28992 0.01476 0.15307 -0.37898 -0.28965 95 9 H 1S 0.25616 -0.10551 0.14818 -0.01825 -0.01611 96 2S -0.28991 0.01479 -0.15330 -0.37903 -0.28968 97 10 H 1S 0.11735 0.07649 -0.07943 0.48401 0.13571 98 2S -0.73656 0.21565 0.44307 -1.12484 -0.10735 99 11 H 1S 0.31843 0.04114 0.33324 -0.22513 0.10442 100 2S -0.42057 0.07999 -0.72318 0.41107 -0.69879 101 12 H 1S 0.06756 0.00707 0.54161 -0.18522 0.43334 102 2S -0.05021 0.47836 -0.98542 0.28557 -1.18094 103 13 H 1S 0.31858 0.04122 -0.33317 -0.22502 0.10447 104 2S -0.42082 0.07983 0.72315 0.41081 -0.69895 105 14 H 1S 0.06774 0.00723 -0.54158 -0.18506 0.43342 106 2S -0.05057 0.47812 0.98556 0.28533 -1.18109 107 15 C 1S -0.01386 0.00979 -0.00421 -0.00335 0.00422 108 2S -0.27496 0.19575 0.00855 0.04480 0.07673 109 2PX -0.05765 0.13361 -0.02054 -0.03741 -0.01500 110 2PY 0.06296 -0.00900 0.02102 0.09383 -0.00964 111 2PZ 0.10447 0.18081 0.01460 0.00872 0.02675 112 3S 0.86613 -0.18843 0.05955 -0.28430 -0.24515 113 3PX -0.23700 -0.02037 0.21051 0.27017 0.12649 114 3PY -0.09704 0.09677 -0.06976 -0.00600 0.08783 115 3PZ 0.01180 -0.26329 0.00526 -0.13114 -0.07931 116 4XX -0.01506 0.04795 0.00079 -0.02586 0.02191 117 4YY -0.02356 -0.01853 -0.00039 0.01819 -0.01882 118 4ZZ -0.01362 0.02611 -0.00901 -0.00989 0.01354 119 4XY 0.09364 -0.05869 -0.00119 -0.07672 -0.00187 120 4XZ 0.03409 0.01580 -0.02364 -0.03924 0.01427 121 4YZ -0.00933 -0.01668 0.01270 0.02253 0.00925 122 16 O 1S -0.00707 0.01143 -0.00007 0.00372 0.00463 123 2S -0.09251 -0.10094 -0.02222 0.04364 -0.07560 124 2PX 0.00053 -0.14295 0.13666 0.07490 -0.02408 125 2PY -0.01349 0.37361 -0.00634 0.10379 0.11128 126 2PZ 0.05835 -0.13331 -0.14979 0.04013 -0.13760 127 3S 0.10463 -0.13103 0.02540 -0.03561 -0.01630 128 3PX -0.05910 0.19109 -0.12503 -0.06153 0.15141 129 3PY 0.02533 -0.64519 0.01544 -0.08198 -0.25715 130 3PZ -0.09276 0.06799 0.21711 -0.03279 0.13691 131 4XX -0.05018 -0.01878 -0.04080 0.01723 -0.03062 132 4YY 0.02578 -0.07045 -0.00174 0.00008 -0.04173 133 4ZZ -0.07405 -0.03158 0.03373 0.03278 0.00104 134 4XY -0.03325 -0.02833 0.00236 0.04848 -0.02726 135 4XZ -0.04246 0.02150 0.00682 0.00717 0.01382 136 4YZ -0.04745 0.00097 0.00283 0.02244 0.03792 137 17 C 1S -0.00060 0.00679 0.00000 0.02488 -0.00011 138 2S -0.76596 -0.53879 -0.00015 0.46245 0.44292 139 2PX -0.22522 -0.17400 -0.00007 0.03275 0.33677 140 2PY 0.00002 0.00002 -0.04289 0.00000 0.00004 141 2PZ -0.17356 -0.37223 -0.00008 -0.01422 0.07746 142 3S 1.83958 1.74006 0.00045 -0.91530 -1.38099 143 3PX 0.61670 -0.47952 0.00004 -0.18927 -1.12175 144 3PY -0.00006 -0.00003 0.19256 -0.00002 -0.00013 145 3PZ 0.45485 0.33530 0.00010 0.02704 -0.39865 146 4XX -0.02044 0.00096 0.00000 0.00297 0.09530 147 4YY -0.11425 0.02126 0.00000 0.07058 0.07523 148 4ZZ 0.05405 -0.02054 0.00001 0.01821 -0.11519 149 4XY -0.00001 0.00000 0.04753 -0.00001 0.00001 150 4XZ 0.05295 -0.07366 0.00000 -0.00677 -0.02733 151 4YZ -0.00001 0.00001 -0.04461 0.00001 -0.00002 152 18 C 1S -0.01386 0.00979 0.00420 -0.00335 0.00421 153 2S -0.27490 0.19569 -0.00857 0.04485 0.07657 154 2PX -0.05765 0.13361 0.02055 -0.03744 -0.01492 155 2PY -0.06299 0.00897 0.02098 -0.09379 0.00968 156 2PZ 0.10445 0.18083 -0.01453 0.00863 0.02676 157 3S 0.86601 -0.18821 -0.05945 -0.28461 -0.24429 158 3PX -0.23704 -0.02028 -0.21056 0.27029 0.12624 159 3PY 0.09714 -0.09670 -0.06975 0.00610 -0.08823 160 3PZ 0.01184 -0.26335 -0.00536 -0.13088 -0.07902 161 4XX -0.01505 0.04795 -0.00080 -0.02585 0.02191 162 4YY -0.02356 -0.01854 0.00038 0.01819 -0.01882 163 4ZZ -0.01362 0.02611 0.00902 -0.00989 0.01355 164 4XY -0.09364 0.05868 -0.00119 0.07674 0.00186 165 4XZ 0.03406 0.01579 0.02364 -0.03924 0.01431 166 4YZ 0.00932 0.01667 0.01271 -0.02253 -0.00926 167 19 H 1S 0.35030 0.27648 0.00011 0.04111 -0.48167 168 2S -1.06591 -0.90155 -0.00026 0.12718 1.33603 169 20 H 1S 0.09573 0.36502 0.00008 0.05016 0.07863 170 2S -0.78054 -0.34968 -0.00016 0.37019 0.73374 171 21 O 1S -0.00707 0.01143 0.00007 0.00372 0.00463 172 2S -0.09252 -0.10092 0.02218 0.04364 -0.07578 173 2PX 0.00059 -0.14294 -0.13666 0.07495 -0.02426 174 2PY 0.01348 -0.37357 -0.00649 -0.10377 -0.11138 175 2PZ 0.05830 -0.13338 0.14978 0.04008 -0.13752 176 3S 0.10469 -0.13109 -0.02542 -0.03567 -0.01593 177 3PX -0.05917 0.19109 0.12500 -0.06154 0.15175 178 3PY -0.02533 0.64514 0.01567 0.08193 0.25734 179 3PZ -0.09270 0.06813 -0.21713 -0.03274 0.13684 180 4XX -0.05019 -0.01879 0.04079 0.01722 -0.03065 181 4YY 0.02577 -0.07045 0.00173 0.00009 -0.04177 182 4ZZ -0.07403 -0.03156 -0.03376 0.03280 0.00094 183 4XY 0.03325 0.02833 0.00236 -0.04849 0.02726 184 4XZ -0.04244 0.02151 -0.00683 0.00717 0.01380 185 4YZ 0.04746 -0.00098 0.00285 -0.02245 -0.03793 186 22 H 1S 0.03533 0.09194 0.02768 -0.01067 0.06109 187 2S -0.23555 -0.14559 0.00669 -0.05122 -0.05141 188 23 H 1S 0.03538 0.09193 -0.02764 -0.01061 0.06102 189 2S -0.23562 -0.14550 -0.00680 -0.05144 -0.05140 106 107 108 109 110 V V V V V Eigenvalues -- 1.03191 1.08787 1.10640 1.11229 1.16028 1 1 C 1S 0.00053 -0.02390 -0.00054 -0.00052 -0.03963 2 2S -0.22976 -0.96244 -0.01084 -0.13745 -0.62549 3 2PX 0.06066 0.16253 -0.06320 0.03090 -0.01851 4 2PY 0.12839 0.22354 0.01381 0.02028 -0.07384 5 2PZ 0.04772 0.07478 -0.05376 0.02288 -0.04402 6 3S 1.28846 3.99084 -0.50233 0.65442 2.17548 7 3PX -0.43870 -1.41015 -0.17226 -0.55447 0.56222 8 3PY -1.04883 -1.92068 -0.12541 -0.28143 0.70864 9 3PZ -0.10367 -0.63610 -0.11322 -0.39227 0.30449 10 4XX -0.00219 -0.10703 -0.08995 -0.01513 -0.05755 11 4YY 0.02477 0.03067 0.00271 0.00623 -0.08539 12 4ZZ -0.03581 -0.03153 0.07818 -0.00192 0.06412 13 4XY 0.01434 0.05725 -0.02461 0.03560 0.02541 14 4XZ -0.02345 -0.06520 0.06314 -0.00169 -0.05283 15 4YZ 0.00523 0.02884 -0.03266 0.01903 0.01948 16 2 C 1S -0.00052 0.02390 -0.00053 0.00053 -0.03962 17 2S 0.22985 0.96242 -0.01068 0.13746 -0.62547 18 2PX -0.06069 -0.16249 -0.06325 -0.03088 -0.01850 19 2PY 0.12836 0.22357 -0.01375 0.02028 0.07383 20 2PZ -0.04774 -0.07476 -0.05375 -0.02287 -0.04403 21 3S -1.28883 -3.99071 -0.50293 -0.65423 2.17526 22 3PX 0.43859 1.40990 -0.17163 0.55450 0.56197 23 3PY -1.04871 -1.92092 0.12515 -0.28157 -0.70871 24 3PZ 0.10360 0.63604 -0.11293 0.39231 0.30438 25 4XX 0.00220 0.10705 -0.08994 0.01516 -0.05752 26 4YY -0.02477 -0.03069 0.00270 -0.00624 -0.08538 27 4ZZ 0.03581 0.03152 0.07819 0.00190 0.06409 28 4XY 0.01434 0.05721 0.02464 0.03558 -0.02541 29 4XZ 0.02346 0.06519 0.06317 0.00168 -0.05286 30 4YZ 0.00523 0.02883 0.03266 0.01901 -0.01949 31 3 C 1S -0.00095 0.02184 -0.02604 0.00682 0.03071 32 2S -0.11650 0.18354 -0.44486 0.07528 0.57605 33 2PX 0.00641 0.02992 0.07373 0.14022 -0.14570 34 2PY 0.03058 -0.10347 -0.06079 -0.09438 0.01820 35 2PZ -0.11143 0.00942 -0.00384 0.08137 -0.09113 36 3S 0.63985 -1.39533 1.38821 -0.10681 -1.74522 37 3PX 0.47261 0.03402 -0.18402 0.22634 1.02284 38 3PY 0.41506 0.41249 0.46607 0.34275 0.29142 39 3PZ 0.41984 0.24616 -0.32575 -0.29855 0.75863 40 4XX 0.00868 -0.03849 0.01796 -0.01483 -0.02755 41 4YY 0.03429 0.09625 0.00656 0.03311 0.04547 42 4ZZ -0.03054 -0.00880 -0.09077 0.01005 0.05347 43 4XY -0.00350 -0.04144 -0.04374 -0.00524 -0.03227 44 4XZ -0.04488 0.00140 -0.06400 -0.05381 -0.07819 45 4YZ -0.01922 -0.01710 0.08349 -0.01810 -0.01267 46 4 C 1S -0.00429 0.01099 -0.01896 0.00211 0.01398 47 2S -0.07965 0.49777 -0.32876 -0.12304 0.32777 48 2PX 0.03311 0.01876 -0.05366 0.05279 -0.15005 49 2PY 0.06352 -0.06398 -0.00135 0.07925 0.05193 50 2PZ -0.04193 0.15032 0.05864 -0.08950 -0.06020 51 3S -0.13408 -1.66274 0.62880 0.34639 -0.67058 52 3PX -0.03413 -0.12566 0.31055 -0.08740 0.32008 53 3PY -0.09895 -0.31372 -0.19750 -0.44209 0.01345 54 3PZ 0.31272 -0.56257 0.12154 0.11789 0.14079 55 4XX 0.01428 0.01504 -0.05144 0.00912 -0.00079 56 4YY -0.00424 0.02062 -0.03748 -0.01136 0.02725 57 4ZZ -0.03826 0.02018 0.01793 -0.00871 0.02280 58 4XY -0.00043 -0.00081 0.03179 -0.00033 0.03824 59 4XZ 0.01583 -0.00329 0.07029 0.05424 0.03470 60 4YZ -0.01225 0.00268 -0.09871 -0.01036 -0.00594 61 5 C 1S 0.00429 -0.01099 -0.01896 -0.00210 0.01397 62 2S 0.07989 -0.49774 -0.32878 0.12323 0.32767 63 2PX -0.03313 -0.01875 -0.05373 -0.05278 -0.14996 64 2PY 0.06365 -0.06399 0.00136 0.07927 -0.05192 65 2PZ 0.04210 -0.15036 0.05865 0.08952 -0.06022 66 3S 0.13331 1.66282 0.62875 -0.34689 -0.67009 67 3PX 0.03418 0.12555 0.31103 0.08726 0.31946 68 3PY -0.09923 -0.31370 0.19721 -0.44225 -0.01342 69 3PZ -0.31303 0.56259 0.12164 -0.11803 0.14077 70 4XX -0.01429 -0.01504 -0.05145 -0.00910 -0.00081 71 4YY 0.00427 -0.02062 -0.03748 0.01138 0.02725 72 4ZZ 0.03827 -0.02017 0.01793 0.00870 0.02280 73 4XY -0.00048 -0.00079 -0.03180 -0.00033 -0.03823 74 4XZ -0.01584 0.00327 0.07026 -0.05427 0.03476 75 4YZ -0.01226 0.00267 0.09870 -0.01039 0.00594 76 6 C 1S 0.00095 -0.02183 -0.02605 -0.00681 0.03071 77 2S 0.11643 -0.18342 -0.44491 -0.07508 0.57603 78 2PX -0.00638 -0.02994 0.07369 -0.14025 -0.14574 79 2PY 0.03062 -0.10347 0.06071 -0.09436 -0.01820 80 2PZ 0.11142 -0.00942 -0.00389 -0.08140 -0.09109 81 3S -0.63980 1.39511 1.38881 0.10609 -1.74521 82 3PX -0.47283 -0.03388 -0.18424 -0.22629 1.02323 83 3PY 0.41518 0.41252 -0.46598 0.34286 -0.29140 84 3PZ -0.41979 -0.24620 -0.32551 0.29880 0.75823 85 4XX -0.00868 0.03848 0.01797 0.01483 -0.02754 86 4YY -0.03429 -0.09623 0.00655 -0.03312 0.04545 87 4ZZ 0.03054 0.00881 -0.09077 -0.01001 0.05345 88 4XY -0.00351 -0.04146 0.04372 -0.00526 0.03232 89 4XZ 0.04487 -0.00139 -0.06396 0.05382 -0.07823 90 4YZ -0.01924 -0.01711 -0.08347 -0.01808 0.01263 91 7 H 1S 0.07336 0.20372 -0.02808 0.07915 0.26720 92 2S -0.07758 0.06234 -0.06056 0.15999 0.30828 93 8 H 1S 0.02252 0.35112 -0.03806 0.17473 -0.10213 94 2S 0.07058 0.55210 0.01575 0.20484 -0.18411 95 9 H 1S -0.02251 -0.35112 -0.03823 -0.17472 -0.10211 96 2S -0.07046 -0.55214 0.01555 -0.20484 -0.18408 97 10 H 1S -0.07339 -0.20368 -0.02811 -0.07917 0.26717 98 2S 0.07757 -0.06229 -0.06063 -0.15988 0.30823 99 11 H 1S -0.04198 0.06501 -0.06028 -0.04176 0.12782 100 2S 0.14401 -0.45793 -0.00462 0.22126 0.23088 101 12 H 1S -0.06460 0.07273 -0.06821 -0.17784 -0.00329 102 2S 0.24358 -0.58714 -0.42669 0.42641 -0.11301 103 13 H 1S 0.04193 -0.06502 -0.06040 0.04179 0.12797 104 2S -0.14367 0.45790 -0.00471 -0.22118 0.23106 105 14 H 1S 0.06440 -0.07269 -0.06813 0.17781 -0.00336 106 2S -0.24299 0.58709 -0.42663 -0.42608 -0.11306 107 15 C 1S 0.01630 0.01245 0.02355 0.00735 0.02860 108 2S 0.32736 0.29073 0.17343 0.15682 0.54253 109 2PX -0.18525 0.06887 -0.00738 0.02916 -0.13355 110 2PY 0.11083 0.02650 0.12499 -0.08875 0.15770 111 2PZ -0.00346 -0.07536 0.08872 0.11249 0.05820 112 3S -2.05983 -0.90901 -0.28850 -0.30587 -0.57661 113 3PX 0.42521 -0.45735 0.53605 0.35450 0.07849 114 3PY -1.08716 -0.73399 -0.28087 0.41423 -0.41882 115 3PZ -0.78214 0.62172 -0.45279 -0.66213 -0.21187 116 4XX -0.00369 0.02465 -0.01524 0.07816 0.09880 117 4YY 0.00859 0.00654 0.06230 0.00853 0.07495 118 4ZZ -0.03114 0.01088 0.01745 -0.05644 -0.06232 119 4XY -0.01115 -0.00568 -0.01333 0.01546 0.00657 120 4XZ -0.08228 0.03949 0.01697 -0.01621 -0.01479 121 4YZ 0.00183 0.00652 -0.10350 0.00918 0.04463 122 16 O 1S 0.00191 0.00535 0.00952 0.00389 0.00227 123 2S 0.44215 0.05139 0.19717 -0.11110 0.07765 124 2PX 0.30789 -0.13665 0.02377 0.20738 -0.15026 125 2PY -0.32017 0.01655 -0.06091 0.30931 -0.20276 126 2PZ -0.05511 0.07113 -0.46994 -0.37968 0.03984 127 3S -0.88653 0.00040 -0.58121 0.26810 -0.20434 128 3PX -0.66834 0.27227 -0.06405 -0.32852 0.23200 129 3PY 0.58573 0.03393 0.10280 -0.54848 0.38961 130 3PZ 0.03930 -0.16025 0.83382 0.60752 -0.11475 131 4XX 0.11432 0.05879 0.12289 -0.13084 0.03709 132 4YY 0.08811 0.03555 -0.00973 0.03484 -0.05763 133 4ZZ 0.20919 -0.03547 0.07669 0.00913 0.09913 134 4XY 0.01818 -0.00890 0.06245 -0.04508 -0.00819 135 4XZ 0.04243 0.00810 0.00819 0.08262 0.01768 136 4YZ -0.00302 -0.00091 -0.05033 -0.02011 0.00420 137 17 C 1S 0.00000 0.00000 -0.02454 0.00000 -0.04156 138 2S -0.00010 0.00002 -0.27930 0.00000 -0.57357 139 2PX -0.00007 0.00003 -0.10780 0.00000 0.01045 140 2PY 0.26477 -0.02685 -0.00001 -0.08766 0.00000 141 2PZ -0.00001 0.00001 0.02749 -0.00001 -0.05554 142 3S 0.00030 -0.00005 0.35637 0.00007 1.05691 143 3PX 0.00022 -0.00006 0.30215 0.00005 -0.21085 144 3PY -0.87699 0.14638 0.00012 0.14779 -0.00012 145 3PZ 0.00007 0.00003 -0.54744 0.00011 0.42326 146 4XX -0.00002 0.00002 -0.13556 0.00001 -0.04756 147 4YY -0.00001 0.00000 -0.00612 0.00000 -0.01384 148 4ZZ 0.00002 0.00000 0.02923 0.00000 -0.07828 149 4XY -0.00163 -0.04501 0.00002 0.14385 0.00003 150 4XZ 0.00000 0.00001 -0.13345 0.00003 -0.13363 151 4YZ -0.09817 0.05030 -0.00001 -0.07689 0.00001 152 18 C 1S -0.01630 -0.01246 0.02355 -0.00736 0.02861 153 2S -0.32743 -0.29077 0.17341 -0.15690 0.54253 154 2PX 0.18526 -0.06887 -0.00739 -0.02918 -0.13357 155 2PY 0.11083 0.02650 -0.12505 -0.08871 -0.15767 156 2PZ 0.00349 0.07534 0.08872 -0.11255 0.05810 157 3S 2.06010 0.90890 -0.28873 0.30612 -0.57653 158 3PX -0.42531 0.45727 0.53572 -0.35475 0.07910 159 3PY -1.08719 -0.73401 0.28118 0.41413 0.41846 160 3PZ 0.78205 -0.62177 -0.45309 0.66234 -0.21143 161 4XX 0.00369 -0.02466 -0.01526 -0.07816 0.09879 162 4YY -0.00858 -0.00655 0.06228 -0.00854 0.07496 163 4ZZ 0.03113 -0.01087 0.01747 0.05643 -0.06230 164 4XY -0.01116 -0.00568 0.01334 0.01544 -0.00658 165 4XZ 0.08227 -0.03948 0.01696 0.01620 -0.01476 166 4YZ 0.00183 0.00649 0.10350 0.00915 -0.04460 167 19 H 1S 0.00011 -0.00003 0.06778 0.00002 -0.13461 168 2S -0.00034 0.00006 0.16812 -0.00013 -0.43759 169 20 H 1S -0.00002 -0.00001 -0.00972 -0.00002 0.03511 170 2S -0.00014 0.00005 -0.29322 -0.00001 -0.15747 171 21 O 1S -0.00191 -0.00535 0.00952 -0.00390 0.00227 172 2S -0.44212 -0.05145 0.19715 0.11104 0.07770 173 2PX -0.30789 0.13667 0.02376 -0.20734 -0.15031 174 2PY -0.32012 0.01654 0.06103 0.30928 0.20279 175 2PZ 0.05514 -0.07106 -0.46978 0.37986 0.03975 176 3S 0.88653 -0.00024 -0.58103 -0.26789 -0.20463 177 3PX 0.66831 -0.27231 -0.06418 0.32844 0.23224 178 3PY 0.58560 0.03395 -0.10304 -0.54846 -0.38964 179 3PZ -0.03929 0.16011 0.83355 -0.60785 -0.11458 180 4XX -0.11431 -0.05882 0.12289 0.13080 0.03713 181 4YY -0.08809 -0.03555 -0.00976 -0.03482 -0.05762 182 4ZZ -0.20919 0.03545 0.07670 -0.00916 0.09913 183 4XY 0.01817 -0.00888 -0.06247 -0.04506 0.00818 184 4XZ -0.04243 -0.00811 0.00817 -0.08263 0.01766 185 4YZ -0.00299 -0.00093 0.05031 -0.02011 -0.00420 186 22 H 1S 0.15933 -0.05428 -0.01960 0.09802 0.02951 187 2S 0.08737 -0.33591 -0.17555 0.01468 0.05338 188 23 H 1S -0.15937 0.05429 -0.01953 -0.09804 0.02938 189 2S -0.08738 0.33592 -0.17540 -0.01461 0.05322 111 112 113 114 115 V V V V V Eigenvalues -- 1.17456 1.19810 1.21369 1.25607 1.30455 1 1 C 1S 0.00498 0.01159 -0.01645 0.02560 -0.00930 2 2S 0.06072 0.14077 -0.32227 0.44403 -0.41873 3 2PX 0.01491 0.05430 0.04108 0.10421 -0.17210 4 2PY 0.01839 -0.00896 0.03448 -0.09790 0.09361 5 2PZ -0.05491 0.03634 0.02038 0.04135 -0.08153 6 3S -0.50060 -0.29938 -0.11925 -0.61306 1.10172 7 3PX -0.18877 -0.06656 -0.93525 -0.62685 1.47125 8 3PY 0.29115 -0.14197 1.46188 0.41683 -0.36044 9 3PZ 0.09097 -0.03425 -0.50389 -0.33560 0.76034 10 4XX 0.08921 0.00302 -0.07249 0.03323 -0.03910 11 4YY 0.00018 0.02270 -0.01600 0.08116 -0.00824 12 4ZZ -0.08208 -0.00463 0.02754 -0.08132 0.01961 13 4XY -0.00850 0.07290 0.03843 -0.02548 -0.05771 14 4XZ -0.07754 0.03581 -0.02992 0.02146 -0.03415 15 4YZ 0.02512 -0.09621 0.01653 0.14034 -0.03481 16 2 C 1S -0.00499 0.01161 0.01644 0.02560 0.00929 17 2S -0.06093 0.14114 0.32216 0.44421 0.41851 18 2PX -0.01490 0.05429 -0.04110 0.10430 0.17204 19 2PY 0.01839 0.00900 0.03448 0.09792 0.09357 20 2PZ 0.05493 0.03629 -0.02042 0.04140 0.08150 21 3S 0.50140 -0.29957 0.11955 -0.61362 -1.10146 22 3PX 0.18916 -0.06581 0.93544 -0.62762 -1.47107 23 3PY 0.29104 0.14312 1.46159 -0.41701 -0.36012 24 3PZ -0.09077 -0.03375 0.50400 -0.33601 -0.76026 25 4XX -0.08922 0.00312 0.07249 0.03323 0.03906 26 4YY -0.00022 0.02272 0.01598 0.08117 0.00822 27 4ZZ 0.08212 -0.00469 -0.02753 -0.08132 -0.01958 28 4XY -0.00855 -0.07286 0.03850 0.02546 -0.05770 29 4XZ 0.07752 0.03582 0.02989 0.02147 0.03414 30 4YZ 0.02515 0.09621 0.01643 -0.14035 -0.03478 31 3 C 1S -0.00237 -0.00347 -0.01384 -0.01908 -0.01425 32 2S -0.05676 -0.12309 -0.43779 -0.30631 -0.11350 33 2PX -0.01227 -0.04357 0.13012 0.00843 -0.07766 34 2PY 0.04736 0.08835 0.18751 -0.02923 0.36893 35 2PZ 0.02888 -0.00379 0.08161 -0.03385 -0.04073 36 3S 0.11178 0.01489 0.72184 0.96166 2.49922 37 3PX 0.49769 0.11331 -0.58540 -0.26092 0.17167 38 3PY -0.34353 -0.45661 -1.81635 0.66873 -1.00119 39 3PZ -1.08492 -0.60304 -0.19170 0.74692 0.07501 40 4XX 0.07062 -0.01046 -0.00287 0.00803 0.05411 41 4YY -0.02759 -0.02329 -0.15359 0.01598 -0.08070 42 4ZZ -0.06089 0.00190 0.07842 -0.07209 0.05683 43 4XY -0.08552 0.03398 -0.03500 -0.00114 -0.01684 44 4XZ -0.07753 0.06739 -0.01866 0.07092 0.02274 45 4YZ 0.12102 -0.06516 -0.04172 0.01478 -0.06750 46 4 C 1S -0.02003 -0.04065 -0.02834 0.01584 0.02446 47 2S -0.21915 -0.81193 -0.42694 0.29845 0.41044 48 2PX 0.21299 -0.03068 0.02975 0.25102 -0.07991 49 2PY -0.00285 -0.05732 0.00642 0.03071 0.04146 50 2PZ -0.04791 0.05319 -0.09355 0.03030 -0.04767 51 3S 1.18755 1.79366 2.16602 -1.15132 -1.10614 52 3PX -1.50903 -0.02597 0.28651 -0.53917 0.18105 53 3PY -0.27745 -0.16627 1.12664 0.15595 0.51388 54 3PZ -0.02565 -0.37777 0.27025 0.37323 0.08516 55 4XX -0.02565 0.02372 -0.02772 -0.02297 0.03112 56 4YY -0.01083 -0.05240 0.00535 0.02704 0.02688 57 4ZZ 0.01362 -0.10947 -0.02145 0.02575 -0.01775 58 4XY -0.02137 -0.02239 0.03071 -0.12997 -0.01473 59 4XZ 0.14389 -0.04642 -0.00401 -0.08025 -0.03165 60 4YZ -0.03079 0.11124 0.06260 -0.07657 0.06581 61 5 C 1S 0.02002 -0.04064 0.02839 0.01584 -0.02446 62 2S 0.21901 -0.81171 0.42774 0.29830 -0.41036 63 2PX -0.21306 -0.03059 -0.02973 0.25104 0.07979 64 2PY -0.00284 0.05732 0.00636 -0.03072 0.04145 65 2PZ 0.04788 0.05326 0.09350 0.03031 0.04768 66 3S -1.18706 1.79239 -2.16794 -1.15092 1.10596 67 3PX 1.50910 -0.02697 -0.28634 -0.53906 -0.18072 68 3PY -0.27756 0.16750 1.12646 -0.15583 0.51386 69 3PZ 0.02544 -0.37803 -0.26979 0.37330 -0.08512 70 4XX 0.02565 0.02374 0.02772 -0.02296 -0.03112 71 4YY 0.01084 -0.05240 -0.00531 0.02700 -0.02689 72 4ZZ -0.01366 -0.10947 0.02154 0.02577 0.01777 73 4XY -0.02142 0.02241 0.03068 0.12997 -0.01478 74 4XZ -0.14388 -0.04636 0.00405 -0.08025 0.03168 75 4YZ -0.03084 -0.11116 0.06270 0.07658 0.06582 76 6 C 1S 0.00240 -0.00346 0.01384 -0.01908 0.01425 77 2S 0.05709 -0.12275 0.43783 -0.30630 0.11342 78 2PX 0.01220 -0.04370 -0.13008 0.00850 0.07769 79 2PY 0.04730 -0.08813 0.18761 0.02936 0.36892 80 2PZ -0.02887 -0.00386 -0.08161 -0.03383 0.04073 81 3S -0.11319 0.01429 -0.72163 0.96054 -2.49922 82 3PX -0.49734 0.11415 0.58519 -0.26120 -0.17175 83 3PY -0.34319 0.45492 -1.81688 -0.66903 -1.00103 84 3PZ 1.08500 -0.60337 0.19230 0.74709 -0.07507 85 4XX -0.07064 -0.01043 0.00288 0.00800 -0.05411 86 4YY 0.02759 -0.02318 0.15361 0.01601 0.08071 87 4ZZ 0.06095 0.00180 -0.07843 -0.07208 -0.05682 88 4XY -0.08551 -0.03399 -0.03497 0.00111 -0.01680 89 4XZ 0.07752 0.06737 0.01858 0.07092 -0.02280 90 4YZ 0.12105 0.06506 -0.04174 -0.01478 -0.06750 91 7 H 1S -0.08226 -0.09533 -0.42716 0.08165 -0.35233 92 2S -0.13560 -0.23873 -0.67510 0.05554 -0.67255 93 8 H 1S 0.03867 0.07511 0.46274 -0.12923 -0.24788 94 2S 0.02641 0.01546 0.65329 -0.23989 -0.49434 95 9 H 1S -0.03863 0.07470 -0.46281 -0.12908 0.24790 96 2S -0.02639 0.01490 -0.65332 -0.23964 0.49441 97 10 H 1S 0.08232 -0.09497 0.42722 0.08174 0.35226 98 2S 0.13559 -0.23804 0.67529 0.05575 0.67249 99 11 H 1S 0.42170 -0.12352 0.01408 0.04573 -0.16259 100 2S 0.44997 -0.24197 0.14633 -0.25233 -0.32806 101 12 H 1S -0.14608 -0.11411 0.16945 0.06637 -0.15931 102 2S -0.14086 -0.21519 0.15012 0.41088 -0.16178 103 13 H 1S -0.42170 -0.12333 -0.01393 0.04575 0.16259 104 2S -0.44996 -0.24183 -0.14609 -0.25222 0.32826 105 14 H 1S 0.14603 -0.11432 -0.16932 0.06647 0.15931 106 2S 0.14083 -0.21538 -0.14989 0.41097 0.16164 107 15 C 1S 0.01589 0.00731 -0.03882 -0.02476 0.02997 108 2S 0.08622 0.08598 -0.53239 -0.52022 0.52135 109 2PX -0.08481 0.05195 -0.01291 0.11812 -0.07367 110 2PY -0.01657 0.03206 -0.02153 0.05976 0.01934 111 2PZ -0.23910 0.18483 0.11418 0.01909 0.15203 112 3S -0.10179 0.02642 2.58096 1.06318 -0.96381 113 3PX 1.49551 0.18203 0.19786 -0.59808 0.59590 114 3PY 0.61284 0.05220 1.12225 -0.57344 0.14573 115 3PZ 1.39972 -0.20471 -0.16411 -0.38265 -0.74351 116 4XX -0.04285 0.01197 0.00175 -0.04678 0.09479 117 4YY 0.00870 -0.02469 -0.00285 0.01508 0.02456 118 4ZZ 0.10817 0.04222 -0.04531 -0.05687 -0.05436 119 4XY 0.02913 -0.17116 0.04559 -0.04304 0.02551 120 4XZ 0.04731 -0.05449 0.01087 0.00873 0.00393 121 4YZ -0.04159 0.00186 -0.02208 -0.01404 -0.02736 122 16 O 1S 0.00927 0.02309 -0.01099 0.00367 0.01064 123 2S 0.13643 0.31630 -0.25238 -0.02932 0.30753 124 2PX -0.13258 -0.22536 -0.03562 0.03123 -0.16548 125 2PY -0.07568 -0.02221 -0.12303 -0.22485 0.08250 126 2PZ -0.25699 0.15869 -0.00207 0.05283 -0.10741 127 3S -0.78820 -0.83205 0.40144 -0.22200 -0.44267 128 3PX 0.59360 0.35960 0.22872 -0.05812 0.24518 129 3PY 0.08697 -0.08162 0.15465 0.37535 -0.16950 130 3PZ 0.46967 -0.25844 0.17261 -0.21381 0.34275 131 4XX 0.09145 0.16881 -0.10541 0.01768 0.10637 132 4YY 0.03790 -0.05020 -0.11929 -0.10738 0.13129 133 4ZZ -0.01059 0.17094 0.00254 0.11042 0.01002 134 4XY 0.01275 0.04229 -0.01084 0.01633 -0.00902 135 4XZ -0.06021 0.05708 -0.05314 -0.01401 0.11554 136 4YZ -0.04345 0.08437 -0.00163 0.00772 -0.09369 137 17 C 1S -0.00001 -0.01387 0.00001 -0.05605 0.00002 138 2S -0.00008 -0.14543 0.00006 -0.93778 0.00027 139 2PX -0.00007 -0.24247 0.00011 0.19649 -0.00001 140 2PY 0.04417 -0.00001 0.00385 0.00000 -0.03449 141 2PZ -0.00003 -0.10928 0.00004 -0.06760 0.00002 142 3S 0.00034 0.81216 -0.00040 1.92466 -0.00078 143 3PX -0.00001 -0.08189 0.00001 -0.56894 0.00010 144 3PY 0.39525 0.00007 0.42031 0.00010 0.18901 145 3PZ 0.00019 0.23887 -0.00004 0.45170 -0.00004 146 4XX -0.00001 -0.06356 0.00003 -0.03817 0.00002 147 4YY 0.00003 0.12438 -0.00005 0.00053 -0.00003 148 4ZZ -0.00004 -0.10844 0.00004 -0.08935 0.00002 149 4XY -0.10312 0.00004 0.00854 -0.00001 -0.08898 150 4XZ -0.00005 -0.16346 0.00007 -0.11420 0.00002 151 4YZ 0.00571 -0.00002 -0.07962 0.00001 0.05010 152 18 C 1S -0.01589 0.00735 0.03881 -0.02477 -0.02996 153 2S -0.08596 0.08638 0.53230 -0.52041 -0.52119 154 2PX 0.08478 0.05194 0.01288 0.11814 0.07363 155 2PY -0.01662 -0.03208 -0.02146 -0.05976 0.01942 156 2PZ 0.23917 0.18459 -0.11437 0.01905 -0.15205 157 3S 0.10178 0.02413 -2.58092 1.06369 0.96378 158 3PX -1.49562 0.18252 -0.19803 -0.59851 -0.59562 159 3PY 0.61309 -0.05148 1.12235 0.57371 0.14561 160 3PZ -1.39959 -0.20395 0.16441 -0.38235 0.74374 161 4XX 0.04289 0.01194 -0.00173 -0.04679 -0.09474 162 4YY -0.00869 -0.02470 0.00286 0.01507 -0.02456 163 4ZZ -0.10816 0.04232 0.04526 -0.05686 0.05436 164 4XY 0.02922 0.17120 0.04545 0.04306 0.02545 165 4XZ -0.04735 -0.05446 -0.01083 0.00871 -0.00390 166 4YZ -0.04159 -0.00187 -0.02210 0.01404 -0.02738 167 19 H 1S -0.00004 -0.06546 0.00004 -0.24236 0.00008 168 2S -0.00014 -0.19677 0.00006 -0.60318 0.00017 169 20 H 1S 0.00004 0.17243 -0.00006 -0.10821 0.00005 170 2S -0.00011 -0.29021 0.00014 -0.00552 0.00008 171 21 O 1S -0.00926 0.02310 0.01097 0.00367 -0.01064 172 2S -0.13630 0.31650 0.25211 -0.02935 -0.30755 173 2PX 0.13242 -0.22538 0.03578 0.03133 0.16541 174 2PY -0.07566 0.02217 -0.12303 0.22485 0.08243 175 2PZ 0.25721 0.15861 0.00193 0.05294 0.10736 176 3S 0.78789 -0.83257 -0.40070 -0.22201 0.44287 177 3PX -0.59335 0.35966 -0.22893 -0.05832 -0.24491 178 3PY 0.08698 0.08163 0.15455 -0.37532 -0.16945 179 3PZ -0.47007 -0.25841 -0.17237 -0.21407 -0.34253 180 4XX -0.09137 0.16892 0.10525 0.01766 -0.10641 181 4YY -0.03793 -0.05011 0.11934 -0.10739 -0.13120 182 4ZZ 0.01068 0.17091 -0.00268 0.11042 -0.01011 183 4XY 0.01275 -0.04233 -0.01079 -0.01634 -0.00896 184 4XZ 0.06023 0.05706 0.05310 -0.01402 -0.11553 185 4YZ -0.04353 -0.08438 -0.00154 -0.00778 -0.09369 186 22 H 1S -0.32697 0.05705 0.12900 -0.22865 0.00264 187 2S -0.54159 -0.25598 0.23571 -0.35373 0.03281 188 23 H 1S 0.32703 0.05682 -0.12906 -0.22862 -0.00261 189 2S 0.54162 -0.25640 -0.23547 -0.35373 -0.03265 116 117 118 119 120 V V V V V Eigenvalues -- 1.33027 1.37332 1.39213 1.48496 1.48919 1 1 C 1S -0.00278 -0.01588 0.00309 0.01403 0.00836 2 2S -0.05533 -0.29079 0.08677 0.23261 0.17306 3 2PX -0.06058 -0.01377 0.05242 0.06955 0.09070 4 2PY 0.03372 0.01346 0.00897 -0.01446 -0.09296 5 2PZ -0.01711 -0.04450 -0.01280 -0.00059 -0.12393 6 3S -0.27130 0.53866 -0.12518 -1.01723 0.00870 7 3PX -0.01593 0.38942 0.00628 -0.58538 -0.49823 8 3PY -0.18536 0.48601 -0.03151 0.95107 0.54942 9 3PZ -0.06222 0.05654 0.02075 -0.26975 -0.23749 10 4XX 0.11385 -0.04494 -0.01346 -0.03229 -0.01608 11 4YY -0.00672 -0.01589 0.00008 -0.01094 0.04290 12 4ZZ -0.11182 0.03134 0.01544 0.05094 -0.03534 13 4XY -0.01447 -0.03350 0.12140 0.02225 0.18561 14 4XZ -0.09144 -0.02038 0.00001 0.08544 0.12347 15 4YZ -0.07028 0.00586 -0.17666 0.01885 -0.38005 16 2 C 1S -0.00278 0.01588 0.00308 -0.01404 0.00834 17 2S -0.05532 0.29086 0.08666 -0.23279 0.17267 18 2PX -0.06058 0.01379 0.05244 -0.06965 0.09060 19 2PY -0.03371 0.01345 -0.00897 -0.01455 0.09295 20 2PZ -0.01712 0.04451 -0.01279 0.00073 -0.12394 21 3S -0.27137 -0.53880 -0.12454 1.01727 0.01064 22 3PX -0.01594 -0.38935 0.00635 0.58601 -0.49720 23 3PY 0.18521 0.48611 0.03158 0.95152 -0.54783 24 3PZ -0.06221 -0.05652 0.02074 0.27004 -0.23702 25 4XX 0.11384 0.04494 -0.01346 0.03233 -0.01610 26 4YY -0.00673 0.01590 0.00009 0.01088 0.04293 27 4ZZ -0.11180 -0.03134 0.01542 -0.05092 -0.03536 28 4XY 0.01445 -0.03352 -0.12140 0.02247 -0.18559 29 4XZ -0.09142 0.02036 0.00000 -0.08559 0.12341 30 4YZ 0.07030 0.00588 0.17666 0.01841 0.38006 31 3 C 1S -0.02340 -0.01428 0.03467 -0.00861 -0.04607 32 2S -0.29988 -0.13331 0.64733 -0.12959 -0.60476 33 2PX 0.04876 0.00957 0.16792 0.11765 -0.00582 34 2PY -0.03301 0.12167 0.00826 -0.12070 -0.07931 35 2PZ 0.01160 0.08737 -0.00389 0.07896 -0.08653 36 3S 1.20657 0.87934 -1.62444 0.02483 2.08196 37 3PX -0.16380 0.08874 -0.34306 -0.34179 0.36956 38 3PY 0.07975 -0.87567 0.09027 0.20968 0.64532 39 3PZ 0.16328 -0.82844 -0.42562 -0.33043 0.90623 40 4XX -0.13190 0.07122 0.02911 -0.07288 -0.12535 41 4YY -0.01575 -0.08166 0.01031 0.00370 0.03173 42 4ZZ 0.11573 -0.00178 0.01698 0.03988 0.04488 43 4XY 0.09492 -0.00522 0.03798 0.12360 -0.12564 44 4XZ 0.03939 0.05564 0.04721 0.03105 -0.00643 45 4YZ -0.19707 0.04260 0.02775 -0.05199 -0.05836 46 4 C 1S 0.02614 0.00146 -0.02753 -0.00149 0.02375 47 2S 0.20609 0.05031 -0.24095 -0.09641 0.15024 48 2PX 0.03454 0.07916 0.09218 -0.01150 -0.01576 49 2PY 0.02536 0.01998 0.00385 -0.00960 -0.00434 50 2PZ -0.05258 -0.04302 -0.07027 0.01867 0.15395 51 3S -0.82664 0.36521 1.19241 0.29669 -1.45611 52 3PX -0.00368 -0.72504 -0.11191 0.22843 0.04721 53 3PY 0.23908 0.01674 -0.33220 -0.10063 0.41112 54 3PZ 0.19900 -0.11414 -0.22649 -0.03412 0.34621 55 4XX 0.11469 -0.00429 -0.04502 0.00585 -0.02567 56 4YY 0.03042 0.00597 -0.02926 -0.00583 0.01729 57 4ZZ -0.10873 0.01012 0.02050 0.00326 0.00902 58 4XY -0.02544 -0.00933 0.00982 0.01878 0.04811 59 4XZ -0.03699 0.05091 0.05061 -0.02379 0.06480 60 4YZ 0.18565 0.01581 0.02137 0.00990 -0.09196 61 5 C 1S 0.02614 -0.00146 -0.02754 0.00147 0.02376 62 2S 0.20606 -0.05030 -0.24098 0.09626 0.15047 63 2PX 0.03453 -0.07909 0.09223 0.01151 -0.01574 64 2PY -0.02536 0.01996 -0.00384 -0.00961 0.00432 65 2PZ -0.05258 0.04298 -0.07028 -0.01883 0.15393 66 3S -0.82656 -0.36495 1.19262 -0.29532 -1.45704 67 3PX -0.00363 0.72494 -0.11226 -0.22851 0.04701 68 3PY -0.23917 0.01676 0.33252 -0.10022 -0.41122 69 3PZ 0.19902 0.11410 -0.22656 0.03379 0.34629 70 4XX 0.11470 0.00428 -0.04503 -0.00580 -0.02568 71 4YY 0.03043 -0.00598 -0.02927 0.00581 0.01730 72 4ZZ -0.10875 -0.01011 0.02051 -0.00329 0.00902 73 4XY 0.02542 -0.00934 -0.00982 0.01886 -0.04810 74 4XZ -0.03702 -0.05088 0.05065 0.02369 0.06484 75 4YZ -0.18565 0.01580 -0.02133 0.00978 0.09196 76 6 C 1S -0.02341 0.01429 0.03468 0.00866 -0.04607 77 2S -0.29992 0.13355 0.64730 0.13018 -0.60461 78 2PX 0.04879 -0.00949 0.16790 -0.11769 -0.00595 79 2PY 0.03304 0.12165 -0.00819 -0.12077 0.07916 80 2PZ 0.01161 -0.08734 -0.00386 -0.07887 -0.08662 81 3S 1.20672 -0.88004 -1.62463 -0.02703 2.08237 82 3PX -0.16390 -0.08909 -0.34311 0.34147 0.36985 83 3PY -0.07977 -0.87572 -0.09045 0.21030 -0.64542 84 3PZ 0.16328 0.82832 -0.42600 0.32965 0.90676 85 4XX -0.13193 -0.07122 0.02918 0.07301 -0.12527 86 4YY -0.01577 0.08165 0.01033 -0.00375 0.03171 87 4ZZ 0.11576 0.00180 0.01689 -0.03992 0.04487 88 4XY -0.09493 -0.00521 -0.03798 0.12346 0.12582 89 4XZ 0.03941 -0.05563 0.04721 -0.03104 -0.00648 90 4YZ 0.19707 0.04259 -0.02783 -0.05203 0.05833 91 7 H 1S -0.12934 -0.22741 0.20392 0.00618 -0.11354 92 2S -0.05287 -0.33893 0.26299 0.14068 0.04809 93 8 H 1S -0.00280 0.06715 0.04553 0.17137 -0.21476 94 2S 0.04704 0.07148 0.02348 0.31081 -0.31058 95 9 H 1S -0.00278 -0.06712 0.04557 -0.17115 -0.21503 96 2S 0.04707 -0.07144 0.02353 -0.31049 -0.31109 97 10 H 1S -0.12937 0.22746 0.20399 -0.00605 -0.11352 98 2S -0.05285 0.33899 0.26311 -0.14073 0.04796 99 11 H 1S 0.17517 0.13035 -0.05736 0.00854 0.11184 100 2S 0.01122 0.15052 -0.21658 -0.00899 0.15198 101 12 H 1S 0.16515 -0.14261 -0.08980 0.04498 0.12154 102 2S 0.04847 -0.17054 -0.07625 0.12125 0.06189 103 13 H 1S 0.17517 -0.13035 -0.05724 -0.00864 0.11175 104 2S 0.01121 -0.15063 -0.21645 0.00883 0.15194 105 14 H 1S 0.16515 0.14260 -0.08980 -0.04509 0.12146 106 2S 0.04850 0.17058 -0.07630 -0.12128 0.06172 107 15 C 1S 0.00505 -0.00977 0.01207 -0.01561 0.01868 108 2S 0.06392 0.00789 0.22319 -0.30218 0.24434 109 2PX -0.04378 -0.03654 -0.08107 -0.03895 0.06969 110 2PY 0.02061 -0.00005 0.04578 0.02582 0.05147 111 2PZ -0.07392 -0.07998 0.03609 0.01893 0.07447 112 3S -0.32303 0.03515 -0.65891 1.07241 -0.90444 113 3PX 0.25748 -0.23783 -0.41549 0.78036 -0.37648 114 3PY 0.00891 1.77359 0.13948 0.09923 -0.07413 115 3PZ 0.00767 0.43470 -0.06930 -0.07809 -0.69511 116 4XX 0.15431 -0.16730 -0.13124 0.04145 0.02572 117 4YY -0.00822 0.02514 0.03510 -0.01332 0.08428 118 4ZZ -0.14865 0.10593 0.09765 -0.03697 -0.09199 119 4XY -0.10630 0.00798 -0.06095 -0.10851 0.08814 120 4XZ -0.13220 -0.03034 -0.05727 -0.04564 0.12949 121 4YZ 0.18983 -0.05547 -0.08917 -0.05213 0.06755 122 16 O 1S 0.00320 0.01822 0.00806 0.01345 -0.02291 123 2S -0.00606 0.25259 -0.02466 0.15276 -0.29518 124 2PX 0.15216 0.33605 0.36372 0.05185 -0.01979 125 2PY -0.02548 0.19484 0.09154 0.04171 -0.04689 126 2PZ -0.16701 0.26221 0.06042 -0.09289 0.08174 127 3S -0.14546 -0.80225 -0.34259 -0.70849 1.07913 128 3PX -0.32823 -1.14415 -1.13653 0.05968 -0.08733 129 3PY -0.00669 -0.79633 -0.49059 -0.08457 0.25346 130 3PZ 0.37966 -0.92916 -0.39688 0.43111 -0.21529 131 4XX -0.08751 0.06793 0.02643 0.18663 -0.10094 132 4YY -0.01774 0.17931 -0.05944 0.01720 -0.03800 133 4ZZ 0.11013 -0.03958 0.04400 -0.07898 -0.10441 134 4XY 0.08236 0.08027 0.10309 0.26987 -0.08026 135 4XZ 0.09748 -0.04239 -0.06774 0.04411 -0.02537 136 4YZ -0.11388 0.05734 0.02290 -0.21626 -0.02676 137 17 C 1S -0.00617 -0.00001 -0.05685 0.00001 -0.01387 138 2S -0.19042 -0.00017 -0.86702 0.00009 -0.07593 139 2PX 0.00939 0.00000 -0.00341 -0.00005 0.09828 140 2PY 0.00000 -0.24671 0.00005 0.04876 0.00001 141 2PZ 0.01148 -0.00001 -0.00963 0.00001 -0.00777 142 3S 0.35648 0.00065 3.33175 -0.00018 -0.09437 143 3PX 0.20270 0.00001 -0.06630 0.00021 -0.37253 144 3PY 0.00005 -1.43179 0.00033 0.07724 -0.00005 145 3PZ -0.33879 -0.00020 -0.51525 -0.00014 0.38759 146 4XX -0.13361 -0.00002 -0.08215 -0.00004 0.06420 147 4YY 0.03352 0.00000 0.07177 0.00001 -0.08691 148 4ZZ 0.07872 0.00002 0.01566 0.00004 -0.00571 149 4XY 0.00000 0.13362 -0.00006 -0.37388 -0.00020 150 4XZ -0.03278 0.00001 0.04697 -0.00006 0.05137 151 4YZ 0.00000 0.17701 0.00000 0.39179 0.00022 152 18 C 1S 0.00505 0.00977 0.01207 0.01559 0.01869 153 2S 0.06387 -0.00791 0.22315 0.30179 0.24461 154 2PX -0.04376 0.03651 -0.08102 0.03889 0.06973 155 2PY -0.02058 -0.00005 -0.04576 0.02588 -0.05148 156 2PZ -0.07390 0.07996 0.03599 -0.01901 0.07445 157 3S -0.32294 -0.03500 -0.65901 -1.07110 -0.90565 158 3PX 0.25744 0.23768 -0.41585 -0.77999 -0.37740 159 3PY -0.00899 1.77368 -0.13999 0.09925 0.07453 160 3PZ 0.00765 -0.43440 -0.06892 0.07884 -0.69519 161 4XX 0.15431 0.16724 -0.13133 -0.04147 0.02569 162 4YY -0.00819 -0.02513 0.03508 0.01325 0.08432 163 4ZZ -0.14870 -0.10590 0.09774 0.03704 -0.09198 164 4XY 0.10633 0.00802 0.06095 -0.10844 -0.08829 165 4XZ -0.13219 0.03031 -0.05729 0.04550 0.12953 166 4YZ -0.18981 -0.05542 0.08917 -0.05206 -0.06758 167 19 H 1S 0.09252 -0.00005 -0.28864 0.00007 -0.09432 168 2S -0.04156 -0.00005 -0.25221 0.00009 -0.15939 169 20 H 1S -0.06762 -0.00008 -0.35646 -0.00001 0.06271 170 2S -0.09500 -0.00011 -0.45920 -0.00009 0.22678 171 21 O 1S 0.00321 -0.01822 0.00806 -0.01343 -0.02293 172 2S -0.00606 -0.25256 -0.02460 -0.15244 -0.29543 173 2PX 0.15220 -0.33589 0.36385 -0.05189 -0.01986 174 2PY 0.02548 0.19486 -0.09165 0.04168 0.04696 175 2PZ -0.16698 -0.26218 0.06053 0.09280 0.08181 176 3S -0.14547 0.80196 -0.34274 0.70739 1.08014 177 3PX -0.32829 1.14371 -1.13701 -0.05939 -0.08733 178 3PY 0.00670 -0.79630 0.49099 -0.08436 -0.25366 179 3PZ 0.37961 0.92895 -0.39729 -0.43084 -0.21570 180 4XX -0.08751 -0.06790 0.02640 -0.18650 -0.10115 181 4YY -0.01776 -0.17935 -0.05937 -0.01714 -0.03807 182 4ZZ 0.11015 0.03963 0.04400 0.07904 -0.10432 183 4XY -0.08237 0.08021 -0.10307 0.26980 0.08056 184 4XZ 0.09748 0.04237 -0.06777 -0.04405 -0.02543 185 4YZ 0.11384 0.05730 -0.02297 -0.21630 0.02655 186 22 H 1S -0.00598 -0.18176 0.09551 0.07144 -0.03636 187 2S 0.14134 -0.44302 0.04667 0.17402 -0.13573 188 23 H 1S -0.00599 0.18178 0.09542 -0.07144 -0.03641 189 2S 0.14137 0.44306 0.04643 -0.17393 -0.13585 121 122 123 124 125 V V V V V Eigenvalues -- 1.53226 1.58341 1.60908 1.62601 1.63878 1 1 C 1S 0.00760 -0.00326 -0.01499 -0.01630 -0.00162 2 2S 0.30266 0.00530 -0.30461 -0.27013 -0.30669 3 2PX 0.16135 0.12658 -0.11943 -0.04253 -0.16438 4 2PY -0.06784 0.01386 -0.04113 -0.05694 0.11959 5 2PZ 0.08312 -0.03553 0.03007 -0.11741 -0.13259 6 3S 0.15408 0.25034 1.59907 1.73221 -0.56708 7 3PX -0.37114 0.24935 0.93691 1.02082 0.34937 8 3PY 0.49493 -0.02133 -0.81163 -1.14287 -0.85868 9 3PZ -0.07452 0.05769 0.36860 0.66746 0.24120 10 4XX -0.10771 -0.07651 0.06375 -0.24559 -0.07415 11 4YY 0.05962 -0.00564 0.01740 0.03286 -0.01276 12 4ZZ 0.02624 0.08317 -0.07895 0.22108 0.10216 13 4XY 0.01189 0.18213 0.02648 -0.01196 -0.06249 14 4XZ 0.09614 -0.09084 -0.09180 0.12657 0.03489 15 4YZ 0.16785 -0.17774 -0.06089 0.03757 -0.04576 16 2 C 1S 0.00761 -0.00324 0.01499 0.01630 -0.00160 17 2S 0.30267 0.00558 0.30481 0.27035 -0.30631 18 2PX 0.16134 0.12668 0.11946 0.04260 -0.16430 19 2PY 0.06783 -0.01390 -0.04107 -0.05682 -0.11964 20 2PZ 0.08310 -0.03555 -0.02997 0.11750 -0.13255 21 3S 0.15403 0.24886 -1.59883 -1.73168 -0.56932 22 3PX -0.37121 0.24833 -0.93746 -1.02134 0.34812 23 3PY -0.49476 0.02051 -0.81210 -1.14356 0.85742 24 3PZ -0.07455 0.05733 -0.36881 -0.66774 0.24057 25 4XX -0.10777 -0.07659 -0.06371 0.24568 -0.07403 26 4YY 0.05964 -0.00563 -0.01736 -0.03286 -0.01282 27 4ZZ 0.02628 0.08324 0.07886 -0.22118 0.10209 28 4XY -0.01188 -0.18212 0.02656 -0.01198 0.06250 29 4XZ 0.09618 -0.09075 0.09190 -0.12651 0.03489 30 4YZ -0.16787 0.17771 -0.06100 0.03753 0.04574 31 3 C 1S 0.02471 0.06360 0.00145 0.00176 -0.04116 32 2S 0.25467 0.69485 0.15174 0.22705 -0.45598 33 2PX -0.01891 -0.03966 -0.00426 -0.03423 0.06295 34 2PY -0.04134 0.00794 0.04032 0.05580 0.06716 35 2PZ 0.00806 -0.05237 0.03110 0.01241 -0.00150 36 3S -0.88989 -2.80506 0.55396 0.37599 1.77211 37 3PX 0.40104 -0.81521 -0.31616 0.00624 -0.28966 38 3PY 0.32268 -0.01155 0.35471 0.40594 -0.60053 39 3PZ -0.23942 0.61519 0.62066 0.07961 -0.06950 40 4XX 0.06020 -0.00945 0.10193 -0.22746 0.08615 41 4YY 0.03801 0.02286 0.00996 0.04333 -0.07239 42 4ZZ -0.07685 0.04006 -0.10019 0.19628 -0.03804 43 4XY -0.02752 0.15322 -0.16144 -0.04102 0.14650 44 4XZ -0.04490 0.14011 -0.15867 0.04948 0.13641 45 4YZ -0.00107 0.03073 0.18238 -0.27202 0.09694 46 4 C 1S -0.04694 -0.00586 0.05417 0.01959 0.01574 47 2S -0.68448 -0.01214 0.71246 0.29935 0.20872 48 2PX -0.07158 -0.05422 -0.00653 0.16897 -0.09845 49 2PY -0.11409 0.03511 -0.02257 0.05818 0.01260 50 2PZ 0.10854 -0.02155 -0.04625 -0.06459 0.03659 51 3S 1.48414 0.32808 -2.72185 -0.96568 -0.67146 52 3PX 0.11832 0.16457 0.45354 -1.03125 0.59325 53 3PY -0.16910 -0.16046 -0.59303 -0.19903 0.24917 54 3PZ -0.36333 -0.10105 0.21685 0.30236 0.04556 55 4XX -0.00007 -0.04125 -0.01388 0.02100 -0.09337 56 4YY -0.04122 -0.05748 -0.02043 0.03267 -0.01760 57 4ZZ -0.02389 0.10941 0.06395 -0.05130 0.11843 58 4XY -0.02704 -0.12234 0.06130 0.04330 -0.34872 59 4XZ -0.03874 -0.19314 0.06705 0.14505 -0.25439 60 4YZ -0.08955 -0.00380 -0.12641 0.10917 -0.08584 61 5 C 1S -0.04692 -0.00590 -0.05418 -0.01961 0.01569 62 2S -0.68430 -0.01263 -0.71261 -0.29973 0.20816 63 2PX -0.07155 -0.05426 0.00661 -0.16895 -0.09855 64 2PY 0.11408 -0.03511 -0.02250 0.05825 -0.01257 65 2PZ 0.10852 -0.02152 0.04623 0.06465 0.03664 66 3S 1.48349 0.32993 2.72207 0.96631 -0.66932 67 3PX 0.11834 0.16451 -0.45414 1.03097 0.59356 68 3PY 0.16921 0.16003 -0.59299 -0.19902 -0.24974 69 3PZ -0.36322 -0.10115 -0.21683 -0.30250 0.04525 70 4XX -0.00006 -0.04121 0.01397 -0.02092 -0.09329 71 4YY -0.04123 -0.05749 0.02052 -0.03265 -0.01769 72 4ZZ -0.02388 0.10937 -0.06416 0.05119 0.11842 73 4XY 0.02702 0.12239 0.06093 0.04315 0.34882 74 4XZ -0.03872 -0.19321 -0.06670 -0.14494 -0.25450 75 4YZ 0.08953 0.00372 -0.12641 0.10910 0.08582 76 6 C 1S 0.02471 0.06360 -0.00148 -0.00175 -0.04116 77 2S 0.25477 0.69471 -0.15204 -0.22685 -0.45617 78 2PX -0.01891 -0.03968 0.00421 0.03420 0.06294 79 2PY 0.04134 -0.00788 0.04039 0.05586 -0.06712 80 2PZ 0.00810 -0.05236 -0.03104 -0.01242 -0.00152 81 3S -0.89007 -2.80623 -0.55260 -0.37670 1.77155 82 3PX 0.40101 -0.81535 0.31727 -0.00577 -0.28927 83 3PY -0.32275 0.01191 0.35436 0.40536 0.60108 84 3PZ -0.23924 0.61498 -0.62124 -0.07953 -0.06987 85 4XX 0.06012 -0.00957 -0.10196 0.22733 0.08622 86 4YY 0.03803 0.02291 -0.00994 -0.04320 -0.07241 87 4ZZ -0.07679 0.04013 0.10018 -0.19628 -0.03810 88 4XY 0.02751 -0.15336 -0.16126 -0.04085 -0.14668 89 4XZ -0.04490 0.14020 0.15842 -0.04959 0.13646 90 4YZ 0.00116 -0.03060 0.18247 -0.27189 -0.09698 91 7 H 1S 0.17021 0.31245 0.03040 0.03908 -0.29843 92 2S 0.20355 0.18787 0.08520 0.09348 -0.36732 93 8 H 1S -0.06373 0.14098 -0.15171 -0.25490 0.18345 94 2S -0.26646 0.06046 -0.33440 -0.47387 0.40254 95 9 H 1S -0.06376 0.14116 0.15146 0.25464 0.18371 96 2S -0.26649 0.06082 0.33408 0.47347 0.40306 97 10 H 1S 0.17023 0.31242 -0.03050 -0.03891 -0.29844 98 2S 0.20358 0.18777 -0.08512 -0.09320 -0.36744 99 11 H 1S -0.18404 -0.08121 -0.31452 -0.00170 0.17574 100 2S -0.03809 0.00560 -0.23732 0.32741 0.32399 101 12 H 1S -0.16280 -0.03235 -0.12793 -0.25774 -0.04837 102 2S -0.27075 -0.05542 -0.01263 -0.30348 -0.12049 103 13 H 1S -0.18411 -0.08099 0.31446 0.00158 0.17593 104 2S -0.03811 0.00570 0.23713 -0.32757 0.32392 105 14 H 1S -0.16287 -0.03222 0.12799 0.25772 -0.04814 106 2S -0.27078 -0.05535 0.01275 0.30350 -0.12033 107 15 C 1S 0.02076 -0.06962 -0.03422 -0.00416 0.03865 108 2S 0.36740 -0.82413 -0.34211 0.00621 0.65864 109 2PX 0.05865 -0.03047 0.03559 -0.02844 -0.08021 110 2PY 0.06498 -0.04435 0.05974 0.01656 0.08693 111 2PZ 0.19249 0.02972 0.07177 -0.12010 0.10673 112 3S -0.92304 3.39438 0.86477 -0.52561 -1.51678 113 3PX -0.57361 -0.07083 -1.06329 -0.10778 -0.00903 114 3PY 0.02856 -0.97043 0.25882 -0.26689 0.25146 115 3PZ -0.73450 0.37283 -0.91516 0.51910 -0.23945 116 4XX 0.13710 0.07059 -0.07343 -0.03171 0.00300 117 4YY 0.06403 -0.05964 0.04472 -0.00368 0.04992 118 4ZZ -0.20031 -0.05329 -0.03279 0.01686 -0.03256 119 4XY 0.10158 0.00785 0.15135 -0.04612 0.04830 120 4XZ -0.04956 0.04664 -0.00256 0.02555 0.00360 121 4YZ 0.17293 -0.02575 -0.14555 0.02298 -0.04030 122 16 O 1S -0.01487 0.01752 -0.02813 -0.01575 -0.01716 123 2S -0.12411 0.20443 -0.51886 -0.41441 -0.17419 124 2PX 0.05358 -0.08228 0.09682 0.07638 0.02707 125 2PY 0.06390 -0.08188 -0.06728 -0.10006 0.01905 126 2PZ 0.05790 -0.15328 0.01254 -0.06795 0.08586 127 3S 0.57184 -0.82479 1.48232 0.85860 0.67616 128 3PX -0.52590 0.73370 -0.50002 -0.05993 -0.31531 129 3PY -0.17927 0.30948 0.18904 0.33775 -0.02412 130 3PZ -0.17595 0.64747 -0.08109 0.07862 -0.28278 131 4XX -0.24630 0.03533 -0.15759 -0.03358 -0.08396 132 4YY 0.09720 0.17046 -0.13352 -0.19448 -0.06566 133 4ZZ 0.01039 -0.04097 -0.07027 -0.03912 -0.01206 134 4XY -0.00897 -0.03822 0.11231 0.05042 0.01233 135 4XZ 0.16687 0.10251 -0.14163 -0.17231 -0.01810 136 4YZ -0.16582 -0.03816 -0.17173 0.01320 -0.04719 137 17 C 1S -0.02897 0.03342 -0.00001 0.00000 -0.01572 138 2S -0.18934 0.30291 -0.00001 0.00005 -0.11520 139 2PX -0.04588 -0.00918 -0.00001 -0.00002 0.00609 140 2PY -0.00003 -0.00001 0.00310 0.10641 0.00003 141 2PZ 0.05516 0.13293 -0.00005 0.00002 -0.02864 142 3S 1.03005 -1.62968 0.00025 -0.00010 0.53430 143 3PX -0.21108 0.39454 -0.00006 0.00002 -0.17366 144 3PY -0.00004 0.00001 0.02001 0.23094 0.00004 145 3PZ -0.32890 -0.30385 0.00012 -0.00005 0.24582 146 4XX -0.09640 0.01872 0.00000 0.00000 -0.02942 147 4YY -0.02137 -0.06834 0.00001 0.00000 -0.00995 148 4ZZ 0.08262 0.02543 0.00000 -0.00001 0.03823 149 4XY -0.00001 -0.00004 -0.08596 0.00736 -0.00002 150 4XZ 0.17785 0.08149 -0.00005 0.00004 -0.00663 151 4YZ 0.00001 0.00003 0.09748 -0.05288 0.00002 152 18 C 1S 0.02076 -0.06959 0.03426 0.00415 0.03868 153 2S 0.36742 -0.82387 0.34247 -0.00636 0.65884 154 2PX 0.05865 -0.03050 -0.03548 0.02848 -0.08021 155 2PY -0.06501 0.04442 0.05971 0.01660 -0.08690 156 2PZ 0.19244 0.02967 -0.07188 0.12012 0.10674 157 3S -0.92320 3.39437 -0.86703 0.52592 -1.51717 158 3PX -0.57375 -0.07022 1.06338 0.10780 -0.00829 159 3PY -0.02822 0.97092 0.25801 -0.26674 -0.25145 160 3PZ -0.73435 0.37403 0.91502 -0.51938 -0.23927 161 4XX 0.13710 0.07069 0.07343 0.03170 0.00307 162 4YY 0.06406 -0.05969 -0.04478 0.00376 0.04988 163 4ZZ -0.20036 -0.05328 0.03289 -0.01694 -0.03254 164 4XY -0.10155 -0.00771 0.15137 -0.04616 -0.04823 165 4XZ -0.04957 0.04661 0.00250 -0.02549 0.00357 166 4YZ -0.17291 0.02562 -0.14555 0.02289 0.04022 167 19 H 1S -0.15070 0.23726 -0.00005 0.00002 -0.12983 168 2S 0.06836 0.37837 -0.00007 0.00006 -0.24202 169 20 H 1S 0.00797 0.09713 -0.00002 0.00003 0.00855 170 2S -0.08995 -0.00308 0.00001 -0.00002 0.03457 171 21 O 1S -0.01488 0.01754 0.02812 0.01575 -0.01713 172 2S -0.12422 0.20491 0.51868 0.41454 -0.17361 173 2PX 0.05358 -0.08238 -0.09677 -0.07645 0.02694 174 2PY -0.06387 0.08183 -0.06732 -0.10007 -0.01916 175 2PZ 0.05788 -0.15328 -0.01244 0.06791 0.08590 176 3S 0.57212 -0.82620 -1.48165 -0.85888 0.67477 177 3PX -0.52585 0.73422 0.49963 0.06010 -0.31492 178 3PY 0.17916 -0.30941 0.18914 0.33778 0.02446 179 3PZ -0.17590 0.64751 0.08072 -0.07847 -0.28278 180 4XX -0.24631 0.03546 0.15760 0.03361 -0.08384 181 4YY 0.09710 0.17057 0.13340 0.19458 -0.06548 182 4ZZ 0.01043 -0.04087 0.07027 0.03909 -0.01197 183 4XY 0.00897 0.03830 0.11228 0.05043 -0.01222 184 4XZ 0.16684 0.10267 0.14152 0.17237 -0.01789 185 4YZ 0.16581 0.03804 -0.17177 0.01322 0.04708 186 22 H 1S 0.01412 -0.33238 0.19142 -0.10116 0.19568 187 2S -0.21594 -0.34739 0.33027 -0.22667 0.12351 188 23 H 1S 0.01410 -0.33254 -0.19125 0.10105 0.19563 189 2S -0.21599 -0.34770 -0.33002 0.22650 0.12344 126 127 128 129 130 V V V V V Eigenvalues -- 1.67124 1.69911 1.71230 1.74339 1.76597 1 1 C 1S -0.00259 -0.00022 0.00301 0.00002 -0.00163 2 2S -0.14294 -0.02597 0.18658 0.01337 -0.20613 3 2PX -0.12311 -0.04905 0.07493 0.04263 -0.01669 4 2PY -0.07939 -0.03824 0.06463 0.06478 0.00570 5 2PZ -0.02163 0.03729 0.09833 0.01544 -0.03435 6 3S 0.24025 0.11220 -0.20993 -0.51398 0.08237 7 3PX -0.08728 -0.00983 0.02944 -0.36691 0.39954 8 3PY 0.32725 0.20390 -0.19047 0.43451 -0.38578 9 3PZ -0.09876 -0.16104 -0.13309 -0.09962 0.23676 10 4XX 0.14481 0.29515 0.08316 -0.05829 -0.02416 11 4YY -0.06794 -0.01923 0.06284 -0.04238 -0.04985 12 4ZZ -0.04610 -0.27072 -0.15554 0.08812 0.08378 13 4XY -0.11440 0.00453 -0.02282 -0.03932 0.16947 14 4XZ 0.09974 -0.15422 -0.30408 0.03209 0.02221 15 4YZ 0.05311 -0.00609 -0.00923 -0.05208 0.00275 16 2 C 1S -0.00259 -0.00022 0.00301 -0.00002 -0.00163 17 2S -0.14300 -0.02585 0.18659 -0.01341 -0.20611 18 2PX -0.12310 -0.04903 0.07491 -0.04263 -0.01667 19 2PY 0.07942 0.03825 -0.06462 0.06480 -0.00569 20 2PZ -0.02169 0.03731 0.09831 -0.01548 -0.03433 21 3S 0.24072 0.11165 -0.20984 0.51405 0.08246 22 3PX -0.08707 -0.01004 0.02953 0.36691 0.39966 23 3PY -0.32689 -0.20417 0.19059 0.43438 0.38570 24 3PZ -0.09857 -0.16112 -0.13306 0.09969 0.23683 25 4XX 0.14473 0.29514 0.08319 0.05823 -0.02418 26 4YY -0.06796 -0.01923 0.06284 0.04238 -0.04981 27 4ZZ -0.04600 -0.27071 -0.15558 -0.08806 0.08376 28 4XY 0.11437 -0.00457 0.02282 -0.03930 -0.16947 29 4XZ 0.09984 -0.15421 -0.30407 -0.03198 0.02215 30 4YZ -0.05315 0.00612 0.00925 -0.05204 -0.00276 31 3 C 1S -0.00827 0.01206 -0.01329 -0.00959 -0.02220 32 2S 0.03674 0.11210 -0.12196 -0.08957 -0.07798 33 2PX 0.12344 -0.04273 -0.06753 0.00281 0.05270 34 2PY -0.04256 -0.06162 0.08001 0.01841 0.15383 35 2PZ -0.04476 0.13143 -0.10658 0.06502 0.18202 36 3S 0.15709 -0.51309 0.61553 0.22061 0.62435 37 3PX -0.11413 -0.16687 0.18693 -0.04906 0.07760 38 3PY 0.46813 0.40005 -0.44532 -0.33121 -0.95887 39 3PZ -0.04073 0.05223 0.32781 0.49320 -0.05287 40 4XX -0.15883 -0.00449 -0.11656 0.10107 0.12887 41 4YY 0.09014 0.04608 -0.05688 0.01553 -0.05562 42 4ZZ 0.06135 -0.03595 0.17319 -0.11682 -0.10526 43 4XY -0.17756 0.10331 0.07796 0.09549 -0.02908 44 4XZ 0.04517 0.02966 -0.03251 0.19326 -0.00869 45 4YZ -0.07851 -0.28601 0.10793 0.13608 -0.12072 46 4 C 1S 0.00379 -0.01307 0.00701 0.05472 0.02621 47 2S -0.08077 -0.30652 -0.09095 0.64817 0.36110 48 2PX -0.00006 0.01944 0.05474 0.05432 0.01054 49 2PY 0.00528 -0.16765 0.04521 -0.05862 -0.11581 50 2PZ 0.03496 0.05521 0.19595 -0.04856 -0.13378 51 3S 0.02290 0.34977 -0.31366 -2.31209 -0.75722 52 3PX 0.12438 0.03097 -0.20981 -0.55645 -0.10797 53 3PY -0.07924 0.12768 0.22494 -0.30740 0.40117 54 3PZ -0.01440 -0.08837 -0.15723 0.30517 0.22717 55 4XX 0.01880 0.03297 -0.09752 -0.01723 -0.14474 56 4YY 0.05090 0.10633 -0.16806 -0.02949 0.26064 57 4ZZ -0.06273 -0.12323 0.28311 0.07832 -0.10046 58 4XY -0.15490 -0.06368 0.05913 -0.05690 0.04527 59 4XZ -0.12682 -0.04684 0.07056 -0.02191 0.04540 60 4YZ 0.13712 -0.20143 -0.18239 -0.11560 -0.33046 61 5 C 1S 0.00379 -0.01305 0.00698 -0.05473 0.02621 62 2S -0.08070 -0.30636 -0.09134 -0.64816 0.36099 63 2PX 0.00000 0.01944 0.05471 -0.05435 0.01054 64 2PY -0.00530 0.16765 -0.04526 -0.05854 0.11581 65 2PZ 0.03494 0.05520 0.19600 0.04847 -0.13374 66 3S 0.02268 0.34925 -0.31235 2.31220 -0.75697 67 3PX 0.12386 0.03130 -0.20964 0.55646 -0.10791 68 3PY 0.07936 -0.12758 -0.22513 -0.30743 -0.40127 69 3PZ -0.01429 -0.08836 -0.15746 -0.30511 0.22707 70 4XX 0.01887 0.03296 -0.09754 0.01724 -0.14477 71 4YY 0.05090 0.10629 -0.16805 0.02967 0.26062 72 4ZZ -0.06280 -0.12318 0.28311 -0.07850 -0.10040 73 4XY 0.15489 0.06367 -0.05916 -0.05686 -0.04520 74 4XZ -0.12680 -0.04681 0.07057 0.02183 0.04542 75 4YZ -0.13716 0.20147 0.18230 -0.11560 0.33048 76 6 C 1S -0.00827 0.01206 -0.01329 0.00959 -0.02221 77 2S 0.03670 0.11226 -0.12193 0.08967 -0.07799 78 2PX 0.12336 -0.04266 -0.06754 -0.00283 0.05275 79 2PY 0.04257 0.06158 -0.08000 0.01843 -0.15386 80 2PZ -0.04470 0.13144 -0.10662 -0.06491 0.18196 81 3S 0.15718 -0.51349 0.61545 -0.22072 0.62465 82 3PX -0.11409 -0.16721 0.18707 0.04904 0.07763 83 3PY -0.46838 -0.39990 0.44521 -0.33136 0.95892 84 3PZ -0.04093 0.05242 0.32757 -0.49341 -0.05282 85 4XX -0.15888 -0.00455 -0.11665 -0.10102 0.12887 86 4YY 0.09014 0.04607 -0.05686 -0.01554 -0.05564 87 4ZZ 0.06144 -0.03592 0.17326 0.11674 -0.10525 88 4XY 0.17749 -0.10326 -0.07792 0.09548 0.02917 89 4XZ 0.04519 0.02970 -0.03258 -0.19326 -0.00865 90 4YZ 0.07869 0.28598 -0.10790 0.13620 0.12066 91 7 H 1S 0.04234 0.11355 -0.11603 -0.13055 -0.21776 92 2S 0.16600 0.19417 -0.22050 -0.13705 -0.44689 93 8 H 1S -0.22214 -0.08277 0.09513 0.10576 0.24475 94 2S -0.13436 -0.08362 0.06483 0.18234 0.19067 95 9 H 1S -0.22221 -0.08277 0.09510 -0.10583 0.24473 96 2S -0.13449 -0.08355 0.06478 -0.18237 0.19066 97 10 H 1S 0.04239 0.11354 -0.11597 0.13060 -0.21780 98 2S 0.16606 0.19413 -0.22045 0.13712 -0.44691 99 11 H 1S 0.06198 -0.07443 -0.01880 -0.05629 0.06153 100 2S 0.01041 -0.00773 0.01444 0.03056 0.03973 101 12 H 1S -0.04454 -0.12056 0.02781 -0.27027 0.08753 102 2S -0.01639 0.02278 0.21447 -0.35546 0.16225 103 13 H 1S 0.06205 -0.07454 -0.01874 0.05628 0.06151 104 2S 0.01056 -0.00783 0.01444 -0.03056 0.03971 105 14 H 1S -0.04462 -0.12056 0.02794 0.27027 0.08757 106 2S -0.01655 0.02284 0.21461 0.35540 0.16225 107 15 C 1S 0.00530 -0.00114 0.00755 -0.04802 0.00317 108 2S 0.06490 0.24231 0.05979 -0.47002 -0.16535 109 2PX -0.08533 -0.06086 -0.07165 0.02780 0.02196 110 2PY -0.11541 0.19584 -0.07785 0.08822 -0.09222 111 2PZ 0.09423 0.05839 -0.00033 -0.00114 -0.09662 112 3S 0.04639 0.16835 -0.36253 2.22776 0.06591 113 3PX 0.50490 0.06139 -0.01543 -0.08578 0.16281 114 3PY 0.02603 -0.55669 0.37071 0.36721 0.41300 115 3PZ -0.21320 -0.09308 -0.06723 -0.02583 0.38675 116 4XX -0.09935 0.02095 -0.04907 -0.13418 0.04910 117 4YY 0.20065 -0.07634 0.09215 0.01838 -0.03683 118 4ZZ -0.10167 0.02867 -0.05834 0.09301 0.00039 119 4XY 0.05264 0.20910 0.20591 -0.22673 -0.07542 120 4XZ 0.21521 -0.00566 0.03267 0.01602 -0.07991 121 4YZ 0.03395 -0.24466 0.17338 -0.19086 0.10051 122 16 O 1S 0.03832 -0.00971 0.00838 -0.00467 0.03454 123 2S 0.54753 -0.07678 0.24554 0.07915 0.50364 124 2PX 0.04165 -0.03038 -0.02664 -0.06290 0.00917 125 2PY 0.07907 -0.02553 0.06946 0.08953 0.04052 126 2PZ -0.05513 -0.01548 0.00618 -0.09176 -0.01256 127 3S -1.84708 0.29726 -0.60184 -0.16184 -1.70293 128 3PX -0.14652 0.13004 -0.26978 0.46569 -0.11240 129 3PY -0.61496 0.24509 -0.37451 -0.00240 -0.58705 130 3PZ 0.05429 0.06859 -0.20993 0.31384 -0.10869 131 4XX 0.25012 0.02971 0.05032 0.15962 0.09602 132 4YY 0.23717 -0.01374 0.02114 -0.28696 0.18163 133 4ZZ -0.10078 -0.08585 0.07439 0.13296 0.06110 134 4XY -0.01737 0.00030 0.04486 0.08865 -0.04236 135 4XZ 0.06043 -0.08260 0.06157 0.07840 0.15962 136 4YZ 0.12533 -0.05466 0.10386 0.15919 0.08456 137 17 C 1S -0.03254 0.00047 -0.01605 0.00000 -0.02708 138 2S -0.44323 0.11724 -0.17636 0.00002 -0.49542 139 2PX -0.05826 -0.03804 -0.08660 -0.00001 0.00908 140 2PY 0.00000 -0.00003 0.00004 0.13613 0.00000 141 2PZ -0.03712 0.02685 -0.08864 0.00001 -0.08078 142 3S 2.19308 -0.52678 1.29750 -0.00001 2.15640 143 3PX -0.26480 0.07430 -0.01172 0.00002 -0.27012 144 3PY 0.00002 -0.00009 0.00011 0.44776 0.00000 145 3PZ -0.52830 0.25005 -0.18221 0.00001 -0.48510 146 4XX 0.01927 -0.02648 -0.10739 0.00001 0.05991 147 4YY 0.07294 -0.05299 0.22701 0.00000 0.13968 148 4ZZ -0.09971 0.06124 -0.12578 -0.00001 -0.15432 149 4XY -0.00002 0.00001 0.00002 0.07010 0.00000 150 4XZ 0.12484 -0.02131 -0.10835 0.00001 0.04441 151 4YZ 0.00003 0.00000 -0.00002 -0.23141 0.00003 152 18 C 1S 0.00531 -0.00116 0.00757 0.04801 0.00315 153 2S 0.06481 0.24234 0.05998 0.47001 -0.16542 154 2PX -0.08527 -0.06091 -0.07166 -0.02773 0.02192 155 2PY 0.11541 -0.19585 0.07788 0.08813 0.09220 156 2PZ 0.09415 0.05841 -0.00033 0.00116 -0.09656 157 3S 0.04625 0.16870 -0.36340 -2.22771 0.06649 158 3PX 0.50505 0.06130 -0.01516 0.08579 0.16310 159 3PY -0.02592 0.55692 -0.37065 0.36738 -0.41327 160 3PZ -0.21248 -0.09308 -0.06722 0.02586 0.38626 161 4XX -0.09928 0.02091 -0.04901 0.13424 0.04903 162 4YY 0.20064 -0.07639 0.09219 -0.01846 -0.03678 163 4ZZ -0.10168 0.02871 -0.05840 -0.09301 0.00038 164 4XY -0.05260 -0.20900 -0.20598 -0.22672 0.07543 165 4XZ 0.21513 -0.00562 0.03267 -0.01606 -0.07980 166 4YZ -0.03396 0.24467 -0.17346 -0.19074 -0.10044 167 19 H 1S -0.06459 -0.03959 0.00434 -0.00001 0.01641 168 2S -0.13036 -0.06194 -0.16053 0.00002 -0.21074 169 20 H 1S -0.18036 0.09088 -0.09765 -0.00001 -0.25806 170 2S -0.27349 0.04208 -0.20190 -0.00001 -0.20706 171 21 O 1S 0.03833 -0.00971 0.00839 0.00467 0.03454 172 2S 0.54760 -0.07689 0.24562 -0.07917 0.50370 173 2PX 0.04164 -0.03035 -0.02661 0.06294 0.00917 174 2PY -0.07906 0.02552 -0.06944 0.08952 -0.04053 175 2PZ -0.05514 -0.01550 0.00621 0.09178 -0.01260 176 3S -1.84738 0.29749 -0.60211 0.16181 -1.70312 177 3PX -0.14635 0.13006 -0.26989 -0.46570 -0.11233 178 3PY 0.61495 -0.24518 0.37460 -0.00236 0.58711 179 3PZ 0.05435 0.06867 -0.20999 -0.31382 -0.10848 180 4XX 0.25013 0.02976 0.05033 -0.15959 0.09611 181 4YY 0.23719 -0.01387 0.02130 0.28694 0.18164 182 4ZZ -0.10077 -0.08584 0.07431 -0.13296 0.06105 183 4XY 0.01736 -0.00033 -0.04481 0.08870 0.04236 184 4XZ 0.06043 -0.08260 0.06154 -0.07840 0.15963 185 4YZ -0.12532 0.05463 -0.10385 0.15927 -0.08460 186 22 H 1S -0.00634 0.02779 0.01483 0.21190 0.05273 187 2S -0.13142 -0.12177 0.06273 0.17199 0.17949 188 23 H 1S -0.00649 0.02785 0.01475 -0.21189 0.05287 189 2S -0.13164 -0.12168 0.06263 -0.17205 0.17968 131 132 133 134 135 V V V V V Eigenvalues -- 1.77153 1.78108 1.83562 1.83733 1.87129 1 1 C 1S 0.00422 -0.00759 0.00568 0.04938 -0.00914 2 2S 0.26198 -0.28225 0.16939 0.47914 -0.01154 3 2PX 0.05924 -0.05834 0.03070 0.02653 0.02386 4 2PY 0.02794 0.04699 0.03918 0.14388 0.03827 5 2PZ -0.02656 -0.03438 0.01237 -0.01712 0.06261 6 3S -0.23283 0.51967 -0.14231 -3.75969 -0.00497 7 3PX -0.45206 0.08785 -0.25933 -2.17701 -0.06424 8 3PY 0.19212 -0.33689 0.04340 1.73944 -0.05298 9 3PZ -0.09994 -0.04143 -0.13964 -0.93331 -0.10120 10 4XX -0.23510 0.00889 -0.07636 0.06261 -0.08486 11 4YY 0.06262 -0.03537 0.08562 -0.08746 0.09049 12 4ZZ 0.17574 0.02409 -0.00709 -0.02460 -0.06979 13 4XY -0.20368 -0.04593 -0.18552 0.00926 -0.03958 14 4XZ 0.07008 -0.00733 -0.16494 0.29562 -0.08351 15 4YZ -0.13169 -0.04603 -0.15068 0.00892 0.08956 16 2 C 1S 0.00425 0.00758 0.00532 -0.04942 -0.00913 17 2S 0.26293 0.28140 0.16593 -0.48025 -0.01147 18 2PX 0.05943 0.05813 0.03049 -0.02671 0.02388 19 2PY -0.02782 0.04710 -0.03818 0.14417 -0.03832 20 2PZ -0.02643 0.03445 0.01248 0.01706 0.06263 21 3S -0.23530 -0.51895 -0.11581 3.76053 -0.00515 22 3PX -0.45275 -0.08650 -0.24394 2.17888 -0.06439 23 3PY -0.19362 -0.33637 -0.03113 1.73935 0.05295 24 3PZ -0.10003 0.04172 -0.13305 0.93433 -0.10128 25 4XX -0.23505 -0.00813 -0.07676 -0.06209 -0.08481 26 4YY 0.06267 0.03516 0.08617 0.08684 0.09048 27 4ZZ 0.17565 -0.02463 -0.00689 0.02468 -0.06983 28 4XY 0.20360 -0.04659 0.18565 0.00802 0.03962 29 4XZ 0.07009 0.00713 -0.16703 -0.29445 -0.08350 30 4YZ 0.13153 -0.04644 0.15074 0.00785 -0.08951 31 3 C 1S -0.00693 0.01889 -0.03009 0.01368 -0.02122 32 2S -0.09715 0.01745 -0.04392 0.17345 -0.25958 33 2PX -0.21000 -0.17155 -0.19827 0.07731 -0.00386 34 2PY -0.03811 -0.02211 0.08649 0.12632 0.00620 35 2PZ 0.00336 0.08224 -0.05987 0.03837 -0.08518 36 3S 0.43419 -0.61021 0.65558 -1.13061 0.96772 37 3PX 0.22931 0.47241 0.31210 0.19402 0.26613 38 3PY 0.42837 -0.24105 -0.01490 -1.07139 0.13968 39 3PZ -0.01581 -0.09590 0.14476 0.59308 0.04645 40 4XX -0.03073 0.18155 -0.01695 -0.07493 -0.10671 41 4YY 0.03077 0.01747 0.05512 -0.10822 0.00748 42 4ZZ 0.02204 -0.17365 -0.05845 0.19483 0.10581 43 4XY 0.13238 0.24840 0.10730 0.28167 0.06798 44 4XZ -0.19874 0.06235 -0.14344 -0.04791 0.03437 45 4YZ -0.05941 -0.05964 0.04450 0.16044 -0.02568 46 4 C 1S 0.00523 -0.02530 0.00853 0.08450 0.00084 47 2S 0.06120 -0.03208 0.00720 0.76862 -0.02963 48 2PX 0.00950 0.05230 0.05570 -0.02377 0.02740 49 2PY -0.01406 -0.01047 -0.01460 -0.02315 0.05906 50 2PZ -0.02881 -0.09559 -0.00476 -0.02290 0.10226 51 3S -0.24443 0.63906 -0.24915 -2.65159 -0.19676 52 3PX -0.11434 -0.80903 -0.22909 0.29416 -0.04691 53 3PY 0.00170 0.13736 0.07750 -0.47514 0.03112 54 3PZ 0.11667 0.05444 0.13366 0.17747 -0.01906 55 4XX -0.01879 0.04097 -0.03284 -0.12500 -0.01018 56 4YY 0.09794 0.01910 0.10570 -0.05233 -0.12131 57 4ZZ -0.09765 -0.08472 -0.07120 0.22111 0.13768 58 4XY -0.02253 -0.05970 0.01224 0.00722 0.03114 59 4XZ -0.09245 -0.01481 -0.00534 0.00335 0.11671 60 4YZ 0.09819 -0.02362 0.01734 -0.03905 -0.04130 61 5 C 1S 0.00533 0.02527 0.00792 -0.08456 0.00086 62 2S 0.06139 0.03188 0.00157 -0.76869 -0.02942 63 2PX 0.00934 -0.05233 0.05589 0.02336 0.02739 64 2PY 0.01404 -0.01061 0.01442 -0.02328 -0.05907 65 2PZ -0.02848 0.09568 -0.00458 0.02297 0.10225 66 3S -0.24686 -0.63799 -0.22969 2.65331 -0.19751 67 3PX -0.11169 0.80947 -0.23144 -0.29258 -0.04690 68 3PY -0.00131 0.13755 -0.08111 -0.47447 -0.03086 69 3PZ 0.11644 -0.05484 0.13231 -0.17843 -0.01894 70 4XX -0.01900 -0.04085 -0.03202 0.12526 -0.01015 71 4YY 0.09786 -0.01950 0.10608 0.05153 -0.12131 72 4ZZ -0.09726 0.08505 -0.07271 -0.22058 0.13764 73 4XY 0.02242 -0.05971 -0.01210 0.00732 -0.03117 74 4XZ -0.09244 0.01505 -0.00539 -0.00335 0.11670 75 4YZ -0.09819 -0.02351 -0.01761 -0.03895 0.04126 76 6 C 1S -0.00699 -0.01885 -0.03018 -0.01346 -0.02123 77 2S -0.09703 -0.01714 -0.04507 -0.17321 -0.25961 78 2PX -0.20932 0.17225 -0.19878 -0.07591 -0.00385 79 2PY 0.03800 -0.02219 -0.08560 0.12698 -0.00620 80 2PZ 0.00304 -0.08230 -0.06022 -0.03796 -0.08513 81 3S 0.43576 0.60857 0.66345 1.12603 0.96804 82 3PX 0.22765 -0.47329 0.31087 -0.19624 0.26624 83 3PY -0.42864 -0.23999 0.00760 -1.07166 -0.13995 84 3PZ -0.01517 0.09582 0.14064 -0.59410 0.04639 85 4XX -0.03137 -0.18138 -0.01647 0.07507 -0.10663 86 4YY 0.03071 -0.01760 0.05594 0.10778 0.00738 87 4ZZ 0.02260 0.17360 -0.05985 -0.19436 0.10582 88 4XY -0.13155 0.24888 -0.10532 0.28241 -0.06801 89 4XZ -0.19881 -0.06171 -0.14298 0.04893 0.03433 90 4YZ 0.05906 -0.05992 -0.04340 0.16077 0.02570 91 7 H 1S 0.03063 -0.02033 -0.11652 -0.04312 -0.07675 92 2S 0.13330 -0.05121 -0.04437 -0.34416 -0.08403 93 8 H 1S -0.22593 0.04188 -0.12740 0.41430 0.04600 94 2S -0.11097 -0.02209 -0.05836 0.74422 -0.06071 95 9 H 1S -0.22597 -0.04120 -0.13031 -0.41341 0.04605 96 2S -0.11073 0.02242 -0.06361 -0.74383 -0.06068 97 10 H 1S 0.03061 0.02037 -0.11631 0.04398 -0.07665 98 2S 0.13332 0.05093 -0.04201 0.34455 -0.08400 99 11 H 1S 0.01546 0.22678 0.01144 -0.30441 0.02650 100 2S -0.03374 0.22713 -0.10444 -0.24697 0.02703 101 12 H 1S 0.07909 -0.07138 0.08292 -0.23816 -0.02121 102 2S 0.05525 -0.17180 0.03177 -0.02206 0.01526 103 13 H 1S 0.01465 -0.22683 0.01365 0.30431 0.02648 104 2S -0.03450 -0.22706 -0.10258 0.24771 0.02699 105 14 H 1S 0.07924 0.07108 0.08457 0.23756 -0.02124 106 2S 0.05577 0.17155 0.03190 0.02181 0.01523 107 15 C 1S -0.00516 0.03762 0.02312 0.02818 0.00430 108 2S -0.13496 0.24249 -0.00236 0.32129 0.46276 109 2PX 0.13188 0.12141 0.22118 -0.05463 -0.03420 110 2PY 0.13732 -0.02777 -0.10219 -0.03375 0.23668 111 2PZ -0.05469 -0.06422 0.05674 -0.08282 0.04795 112 3S -0.13639 -1.67360 -0.15110 -0.69012 -0.55606 113 3PX -0.26014 -1.32139 -0.15803 0.42537 0.37771 114 3PY -0.03061 -0.20019 0.06203 -0.42339 -0.31881 115 3PZ -0.13118 0.42753 -0.12186 0.87694 -0.29962 116 4XX 0.16352 0.04712 -0.14352 0.02962 0.22348 117 4YY -0.26591 -0.03902 0.29891 -0.02293 -0.29622 118 4ZZ 0.08373 0.00877 -0.12015 0.02580 -0.00475 119 4XY 0.26313 -0.03216 -0.12520 0.11341 -0.29741 120 4XZ 0.01255 -0.34077 -0.22042 -0.03221 0.11715 121 4YZ -0.02191 0.08761 -0.12453 0.07511 -0.11866 122 16 O 1S 0.02017 -0.03416 0.00427 0.01061 0.03581 123 2S 0.21313 -0.34677 0.31568 0.09678 0.20929 124 2PX 0.10467 -0.09704 -0.15916 -0.02057 0.14676 125 2PY 0.05043 -0.00922 0.02322 -0.09374 -0.05898 126 2PZ 0.04297 0.07834 0.00394 -0.02452 0.05813 127 3S -0.74582 1.43405 -0.73219 -0.49939 -1.05718 128 3PX -0.45647 -0.20721 0.32902 0.15738 -0.06137 129 3PY -0.40750 0.20112 -0.13598 0.14918 -0.18584 130 3PZ -0.26742 -0.39783 -0.08048 -0.00862 -0.02665 131 4XX 0.08715 -0.32974 0.03028 -0.00856 0.20046 132 4YY 0.04706 -0.11023 0.17636 0.12916 0.14026 133 4ZZ 0.02644 0.17356 -0.03005 -0.02569 -0.14577 134 4XY -0.03476 0.10554 0.01351 -0.08408 -0.16678 135 4XZ 0.01806 0.04320 -0.04084 -0.11277 0.08618 136 4YZ 0.10742 -0.21222 -0.08356 -0.02670 -0.03241 137 17 C 1S -0.03455 0.00005 -0.02560 0.00009 -0.03825 138 2S -0.28249 0.00043 -0.42643 0.00149 -0.39116 139 2PX -0.11328 0.00019 0.13473 -0.00048 0.04704 140 2PY 0.00004 0.03579 -0.00011 -0.02516 0.00002 141 2PZ -0.10466 0.00018 0.04077 -0.00014 -0.02743 142 3S 1.89130 -0.00298 1.02813 -0.00354 1.45173 143 3PX -0.00852 -0.00004 -0.82652 0.00289 -0.57067 144 3PY 0.00001 0.03534 -0.00023 -0.06283 0.00003 145 3PZ -0.36050 0.00058 0.10343 -0.00039 -0.21530 146 4XX -0.06644 0.00012 0.21066 -0.00075 0.20604 147 4YY 0.21256 -0.00038 -0.29114 0.00103 -0.15472 148 4ZZ -0.13588 0.00024 0.10105 -0.00036 -0.01553 149 4XY 0.00009 0.04296 0.00019 0.05688 -0.00002 150 4XZ -0.10714 0.00020 0.21892 -0.00076 0.20644 151 4YZ -0.00008 -0.07437 -0.00017 -0.04187 0.00000 152 18 C 1S -0.00530 -0.03758 0.02293 -0.02834 0.00430 153 2S -0.13556 -0.24204 -0.00433 -0.32125 0.46250 154 2PX 0.13139 -0.12178 0.22150 0.05308 -0.03415 155 2PY -0.13743 -0.02728 0.10195 -0.03450 -0.23668 156 2PZ -0.05440 0.06444 0.05738 0.08244 0.04789 157 3S -0.13097 1.67391 -0.14720 0.69106 -0.55551 158 3PX -0.25620 1.32225 -0.16139 -0.42437 0.37816 159 3PY 0.03002 -0.20028 -0.06492 -0.42275 0.31877 160 3PZ -0.13293 -0.42716 -0.12825 -0.87628 -0.29968 161 4XX 0.16327 -0.04772 -0.14374 -0.02855 0.22349 162 4YY -0.26575 0.04003 0.29905 0.02078 -0.29628 163 4ZZ 0.08369 -0.00906 -0.12034 -0.02496 -0.00468 164 4XY -0.26319 -0.03133 0.12607 0.11249 0.29730 165 4XZ 0.01370 0.34068 -0.22018 0.03380 0.11725 166 4YZ 0.02215 0.08760 0.12503 0.07427 0.11868 167 19 H 1S -0.04452 0.00003 -0.26193 0.00091 -0.14455 168 2S -0.11552 0.00020 -0.16603 0.00059 -0.11623 169 20 H 1S -0.21066 0.00034 -0.03329 0.00012 -0.15263 170 2S -0.29413 0.00048 0.22256 -0.00079 0.05435 171 21 O 1S 0.02027 0.03409 0.00418 -0.01064 0.03583 172 2S 0.21404 0.34612 0.31476 -0.09903 0.20945 173 2PX 0.10502 0.09668 -0.15901 0.02170 0.14677 174 2PY -0.05047 -0.00908 -0.02386 -0.09358 0.05898 175 2PZ 0.04270 -0.07848 0.00413 0.02450 0.05811 176 3S -0.74980 -1.43170 -0.72789 0.50463 -1.05777 177 3PX -0.45591 0.20871 0.32771 -0.15977 -0.06125 178 3PY 0.40808 0.19981 0.13691 0.14823 0.18589 179 3PZ -0.26606 0.39871 -0.08050 0.00916 -0.02651 180 4XX 0.08819 0.32946 0.03024 0.00832 0.20053 181 4YY 0.04730 0.11014 0.17536 -0.13038 0.14033 182 4ZZ 0.02588 -0.17370 -0.02982 0.02588 -0.14582 183 4XY 0.03502 0.10539 -0.01414 -0.08398 0.16684 184 4XZ 0.01791 -0.04329 -0.04005 0.11307 0.08616 185 4YZ -0.10808 -0.21182 0.08347 -0.02729 0.03242 186 22 H 1S -0.03377 -0.23268 0.11283 -0.16076 0.03893 187 2S -0.06874 -0.28944 -0.06907 -0.37747 -0.09027 188 23 H 1S -0.03293 0.23287 0.11392 0.15995 0.03902 189 2S -0.06771 0.28964 -0.06645 0.37787 -0.09016 136 137 138 139 140 V V V V V Eigenvalues -- 1.90590 1.92548 1.93270 1.99695 2.01116 1 1 C 1S 0.01590 -0.00574 0.00645 0.00618 -0.00179 2 2S 0.27641 -0.15092 -0.09359 0.22864 -0.02717 3 2PX 0.00324 -0.06060 -0.10922 0.07754 -0.01777 4 2PY -0.03036 -0.01506 -0.04032 0.10881 -0.05455 5 2PZ 0.02207 -0.05502 -0.03218 0.05482 -0.01650 6 3S -1.35087 0.15776 -0.58339 -1.13504 -0.09823 7 3PX -0.52400 0.08893 -0.04488 -0.92199 0.06310 8 3PY 0.73239 0.06669 0.36005 0.05544 0.11654 9 3PZ -0.40913 0.05265 -0.20958 -0.56339 0.10450 10 4XX 0.02074 0.15750 0.16276 0.09701 -0.09316 11 4YY 0.02057 -0.02619 0.00397 -0.00809 0.00551 12 4ZZ -0.06550 -0.12711 -0.17035 -0.10754 0.08013 13 4XY 0.11472 0.07550 0.01585 -0.12701 0.05875 14 4XZ 0.10219 0.05431 -0.08497 -0.04725 0.00594 15 4YZ -0.03279 -0.08214 0.09218 -0.06008 0.02853 16 2 C 1S -0.01590 -0.00570 -0.00646 -0.00618 0.00177 17 2S -0.27662 -0.15063 0.09345 -0.22864 0.02692 18 2PX -0.00328 -0.06078 0.10911 -0.07753 0.01768 19 2PY -0.03028 0.01514 -0.04029 0.10883 -0.05470 20 2PZ -0.02210 -0.05503 0.03204 -0.05481 0.01644 21 3S 1.35109 0.15376 0.58358 1.13492 0.09868 22 3PX 0.52430 0.08751 0.04492 0.92197 -0.06287 23 3PY 0.73214 -0.06870 0.35981 0.05538 0.11672 24 3PZ 0.40924 0.05136 0.20962 0.56343 -0.10441 25 4XX -0.02046 0.15787 -0.16241 -0.09707 0.09313 26 4YY -0.02072 -0.02617 -0.00405 0.00810 -0.00530 27 4ZZ 0.06539 -0.12755 0.17010 0.10759 -0.08040 28 4XY 0.11445 -0.07564 0.01585 -0.12703 0.05890 29 4XZ -0.10211 0.05422 0.08504 0.04723 -0.00586 30 4YZ -0.03285 0.08199 0.09248 -0.06011 0.02863 31 3 C 1S -0.00046 0.01675 0.01654 0.04997 -0.00727 32 2S 0.06795 -0.29644 0.20422 0.79748 -0.22043 33 2PX -0.04216 -0.05291 0.07955 0.13531 -0.04967 34 2PY 0.05563 -0.10306 0.06509 0.14604 -0.04637 35 2PZ 0.17210 0.07673 -0.16414 0.01014 -0.02474 36 3S -0.35549 0.19251 -0.63475 -2.53789 0.56497 37 3PX -0.02759 0.09826 0.03570 0.00879 0.10472 38 3PY -0.43814 0.28535 -0.90969 -0.19980 -0.33560 39 3PZ -0.50321 -0.03164 -0.13793 -0.10042 0.23414 40 4XX 0.08785 0.24002 -0.18953 0.19429 -0.09679 41 4YY -0.03004 -0.01296 0.05669 -0.37140 0.24481 42 4ZZ -0.05845 -0.16329 0.15082 0.09300 -0.09345 43 4XY -0.01775 -0.03251 -0.07763 0.01012 -0.02960 44 4XZ -0.37085 -0.05966 -0.08703 0.09404 0.02305 45 4YZ -0.16734 0.05394 0.14755 -0.05047 0.02713 46 4 C 1S -0.00014 -0.01844 -0.01872 -0.02534 0.00322 47 2S 0.33326 0.43944 -0.40246 -0.12617 0.01024 48 2PX -0.08387 0.02219 -0.05528 -0.01783 0.01101 49 2PY -0.00871 0.21437 0.04227 0.09022 -0.03537 50 2PZ -0.13204 -0.05690 0.05338 -0.07688 -0.00616 51 3S -0.30670 -0.20614 1.58230 1.08386 -0.06095 52 3PX 0.93029 -0.01849 0.59797 0.15943 -0.11896 53 3PY -0.24054 -0.40489 0.47023 -0.32866 0.34231 54 3PZ 0.08067 0.24836 -0.51507 -0.17172 0.05290 55 4XX 0.14155 0.37453 -0.17478 0.03927 -0.06810 56 4YY 0.03667 -0.41595 0.00543 0.03278 0.00408 57 4ZZ -0.20039 0.01344 0.18179 -0.10501 0.08185 58 4XY 0.24284 -0.03379 0.03192 -0.14224 -0.02060 59 4XZ 0.13641 0.00887 0.05897 -0.12359 0.02080 60 4YZ 0.01895 0.05276 0.07631 0.24607 -0.14716 61 5 C 1S 0.00013 -0.01850 0.01867 0.02533 -0.00323 62 2S -0.33295 0.43884 0.40339 0.12635 -0.01040 63 2PX 0.08389 0.02194 0.05534 0.01783 -0.01108 64 2PY -0.00895 -0.21447 0.04186 0.09014 -0.03528 65 2PZ 0.13204 -0.05699 -0.05353 0.07688 0.00614 66 3S 0.30667 -0.20224 -1.58271 -1.08402 0.06115 67 3PX -0.93016 -0.01620 -0.59800 -0.15946 0.11918 68 3PY -0.23999 0.40401 0.47107 -0.32858 0.34221 69 3PZ -0.08058 0.24726 0.51568 0.17179 -0.05292 70 4XX -0.14122 0.37432 0.17562 -0.03911 0.06813 71 4YY -0.03718 -0.41589 -0.00626 -0.03296 -0.00393 72 4ZZ 0.20055 0.01359 -0.18186 0.10500 -0.08202 73 4XY 0.24299 0.03345 0.03200 -0.14224 -0.02069 74 4XZ -0.13640 0.00905 -0.05902 0.12360 -0.02075 75 4YZ 0.01886 -0.05302 0.07631 0.24614 -0.14717 76 6 C 1S 0.00051 0.01680 -0.01651 -0.04999 0.00726 77 2S -0.06827 -0.29554 -0.20467 -0.79769 0.22083 78 2PX 0.04227 -0.05272 -0.07978 -0.13531 0.04967 79 2PY 0.05582 0.10277 0.06523 0.14606 -0.04645 80 2PZ -0.17202 0.07657 0.16434 -0.01008 0.02468 81 3S 0.35513 0.18941 0.63481 2.53869 -0.56572 82 3PX 0.02736 0.09837 -0.03576 -0.00858 -0.10472 83 3PY -0.43869 -0.28231 -0.91023 -0.19980 -0.33548 84 3PZ 0.50323 -0.03247 0.13791 0.10020 -0.23389 85 4XX -0.08765 0.23976 0.19003 -0.19423 0.09683 86 4YY 0.02999 -0.01293 -0.05668 0.37141 -0.24470 87 4ZZ 0.05844 -0.16308 -0.15123 -0.09304 0.09326 88 4XY -0.01762 0.03265 -0.07759 0.01016 -0.02980 89 4XZ 0.37083 -0.06012 0.08679 -0.09412 -0.02281 90 4YZ -0.16738 -0.05407 0.14746 -0.05037 0.02699 91 7 H 1S -0.03423 0.07479 -0.18955 0.49680 -0.31097 92 2S -0.13807 0.01408 -0.22974 0.04199 -0.08592 93 8 H 1S 0.07353 -0.05047 0.01479 0.16066 -0.06958 94 2S 0.22088 0.02512 0.06233 0.20032 0.01127 95 9 H 1S -0.07344 -0.05027 -0.01505 -0.16061 0.06943 96 2S -0.22089 0.02572 -0.06231 -0.20031 -0.01115 97 10 H 1S 0.03447 0.07440 0.18968 -0.49688 0.31095 98 2S 0.13820 0.01331 0.22975 -0.04207 0.08597 99 11 H 1S -0.13740 -0.15614 -0.13288 0.04193 -0.00486 100 2S -0.31916 -0.01269 -0.14981 0.11732 -0.01400 101 12 H 1S 0.22001 -0.21680 0.09558 0.06295 -0.04662 102 2S 0.25130 0.02405 0.23831 0.23969 -0.04818 103 13 H 1S 0.13732 -0.15649 0.13249 -0.04203 0.00487 104 2S 0.31919 -0.01329 0.14975 -0.11727 0.01405 105 14 H 1S -0.22026 -0.21634 -0.09605 -0.06305 0.04660 106 2S -0.25133 0.02489 -0.23822 -0.23965 0.04808 107 15 C 1S 0.02502 0.00718 0.04699 0.00718 -0.03188 108 2S -0.03668 0.05035 0.87821 0.31018 -0.07019 109 2PX 0.14124 0.05046 -0.08214 -0.00535 0.05422 110 2PY 0.05331 0.01707 0.04380 0.06429 -0.02502 111 2PZ -0.08184 -0.01659 0.10333 0.11292 0.07556 112 3S 0.10290 -0.23808 -2.38313 -0.46220 1.03650 113 3PX 0.26016 -0.05365 -0.73359 -0.15370 0.15794 114 3PY 0.20780 -0.00457 -0.02062 -0.76934 0.38345 115 3PZ 0.58763 0.12426 -0.08367 -0.45334 -0.24911 116 4XX 0.02915 0.02746 0.00659 -0.09113 -0.05179 117 4YY -0.01972 -0.01756 0.04345 0.03492 0.10712 118 4ZZ 0.04139 -0.01735 -0.12239 0.02952 -0.04364 119 4XY -0.06491 0.09435 -0.19180 0.03579 -0.08267 120 4XZ -0.19107 -0.15148 -0.08214 0.00004 -0.08182 121 4YZ -0.14010 -0.12327 0.06502 -0.16887 0.06599 122 16 O 1S 0.00505 0.00816 -0.02542 -0.00023 0.02566 123 2S 0.23525 0.28463 -0.32784 -0.23412 -0.08147 124 2PX -0.08479 -0.02457 0.00249 -0.06747 -0.19335 125 2PY 0.05599 0.01443 0.08233 -0.11467 -0.25226 126 2PZ -0.01949 -0.00767 0.06838 -0.11893 -0.15608 127 3S -0.58939 -0.83932 1.35678 0.46341 -0.30050 128 3PX 0.24466 -0.11846 -0.36461 0.03588 0.33641 129 3PY -0.17282 -0.28126 -0.01675 0.23861 0.18081 130 3PZ 0.00179 -0.11043 -0.29879 0.22789 0.26741 131 4XX 0.13820 -0.08265 -0.01764 -0.01278 -0.08491 132 4YY -0.05492 0.12381 -0.34415 -0.02346 0.23855 133 4ZZ 0.00178 0.07717 0.12926 -0.07328 -0.12359 134 4XY 0.03165 -0.10674 0.21175 0.13479 0.09174 135 4XZ 0.02074 0.12676 0.06791 -0.06904 0.02758 136 4YZ 0.18978 0.06804 0.08369 0.07981 0.10124 137 17 C 1S -0.00001 -0.02724 -0.00003 -0.00001 0.00000 138 2S -0.00013 -0.38791 -0.00039 -0.00003 -0.00001 139 2PX 0.00002 0.05655 0.00006 0.00000 0.00002 140 2PY 0.02453 -0.00014 0.09917 0.21352 0.25250 141 2PZ 0.00000 -0.05428 -0.00004 -0.00002 0.00000 142 3S 0.00046 1.44089 0.00140 0.00029 -0.00009 143 3PX -0.00011 -0.24588 -0.00020 -0.00001 0.00022 144 3PY -0.02087 0.00000 0.02691 -0.00569 -0.21313 145 3PZ -0.00014 -0.42038 -0.00044 -0.00002 -0.00024 146 4XX 0.00002 0.11960 0.00009 0.00007 0.00009 147 4YY 0.00002 0.06864 0.00010 -0.00007 -0.00009 148 4ZZ -0.00004 -0.16330 -0.00017 0.00001 -0.00001 149 4XY 0.10340 -0.00010 0.02680 0.24474 0.51966 150 4XZ 0.00005 0.04335 0.00003 -0.00002 0.00004 151 4YZ 0.02702 -0.00003 0.02640 0.17974 0.42461 152 18 C 1S -0.02501 0.00732 -0.04700 -0.00718 0.03187 153 2S 0.03679 0.05253 -0.87835 -0.31010 0.07040 154 2PX -0.14130 0.05034 0.08228 0.00541 -0.05426 155 2PY 0.05330 -0.01721 0.04380 0.06428 -0.02507 156 2PZ 0.08187 -0.01638 -0.10339 -0.11291 -0.07551 157 3S -0.10299 -0.24372 2.38328 0.46166 -1.03615 158 3PX -0.26013 -0.05518 0.73321 0.15382 -0.15801 159 3PY 0.20803 0.00469 -0.02051 -0.76955 0.38383 160 3PZ -0.58748 0.12460 0.08410 0.45315 0.24872 161 4XX -0.02908 0.02744 -0.00658 0.09121 0.05161 162 4YY 0.01977 -0.01750 -0.04351 -0.03494 -0.10712 163 4ZZ -0.04146 -0.01754 0.12240 -0.02957 0.04378 164 4XY -0.06497 -0.09386 -0.19214 0.03580 -0.08271 165 4XZ 0.19100 -0.15188 0.08173 -0.00010 0.08184 166 4YZ -0.13994 0.12326 0.06528 -0.16886 0.06575 167 19 H 1S 0.00000 0.04150 0.00007 -0.00002 0.00014 168 2S -0.00001 -0.05252 -0.00005 -0.00004 0.00007 169 20 H 1S -0.00004 -0.23156 -0.00023 -0.00009 -0.00012 170 2S -0.00003 -0.10018 -0.00012 -0.00002 -0.00008 171 21 O 1S -0.00504 0.00810 0.02544 0.00024 -0.02567 172 2S -0.23510 0.28403 0.32842 0.23425 0.08147 173 2PX 0.08481 -0.02468 -0.00258 0.06751 0.19333 174 2PY 0.05599 -0.01462 0.08231 -0.11471 -0.25225 175 2PZ 0.01950 -0.00755 -0.06841 0.11893 0.15593 176 3S 0.58884 -0.83654 -1.35843 -0.46372 0.30069 177 3PX -0.24474 -0.11905 0.36443 -0.03597 -0.33652 178 3PY -0.17264 0.28134 -0.01628 0.23878 0.18066 179 3PZ -0.00187 -0.11107 0.29856 -0.22790 -0.26705 180 4XX -0.13825 -0.08265 0.01739 0.01284 0.08475 181 4YY 0.05497 0.12303 0.34438 0.02346 -0.23859 182 4ZZ -0.00173 0.07744 -0.12902 0.07330 0.12374 183 4XY 0.03172 0.10622 0.21196 0.13483 0.09194 184 4XZ -0.02060 0.12692 -0.06761 0.06899 -0.02759 185 4YZ 0.18977 -0.06834 0.08362 0.07977 0.10104 186 22 H 1S -0.19151 0.11715 -0.31283 0.04859 0.15301 187 2S -0.15513 0.06567 -0.25486 0.27184 0.09154 188 23 H 1S 0.19164 0.11627 0.31302 -0.04854 -0.15333 189 2S 0.15519 0.06497 0.25499 -0.27183 -0.09174 141 142 143 144 145 V V V V V Eigenvalues -- 2.01489 2.02188 2.05128 2.05686 2.07270 1 1 C 1S 0.01847 0.01834 -0.02686 0.01314 -0.00329 2 2S 0.03692 0.30572 -0.83399 0.35059 -0.01114 3 2PX 0.06426 0.07161 -0.21255 0.05465 -0.03222 4 2PY -0.09965 -0.14217 0.03213 -0.11328 -0.02945 5 2PZ 0.03193 0.03735 -0.12104 0.01476 -0.04773 6 3S -0.27310 -0.41183 3.37729 -0.39103 0.26364 7 3PX -0.13823 -0.21660 1.30550 -0.22000 0.10128 8 3PY 0.23982 0.14147 -2.24114 0.06899 0.13770 9 3PZ -0.06075 -0.09081 0.78077 -0.08902 -0.01390 10 4XX -0.02041 0.07053 -0.08272 0.06530 0.21246 11 4YY -0.07538 -0.24425 -0.01182 -0.22063 -0.06386 12 4ZZ 0.16539 0.24602 0.17828 0.18967 -0.13700 13 4XY 0.33355 0.04639 -0.06691 -0.11476 -0.07714 14 4XZ -0.07543 -0.05665 0.14965 -0.06284 0.02057 15 4YZ 0.19767 -0.00256 -0.00536 -0.06715 -0.09863 16 2 C 1S 0.01848 0.01835 0.02680 0.01326 -0.00328 17 2S 0.03728 0.30594 0.83239 0.35410 -0.01103 18 2PX 0.06437 0.07167 0.21231 0.05555 -0.03221 19 2PY 0.09960 0.14209 0.03155 0.11341 0.02952 20 2PZ 0.03199 0.03738 0.12099 0.01527 -0.04772 21 3S -0.27469 -0.41305 -3.37553 -0.40527 0.26298 22 3PX -0.13912 -0.21726 -1.30472 -0.22543 0.10120 23 3PY -0.24063 -0.14202 -2.24045 -0.07850 -0.13833 24 3PZ -0.06123 -0.09126 -0.78043 -0.09240 -0.01402 25 4XX -0.02047 0.07061 0.08234 0.06581 0.21252 26 4YY -0.07531 -0.24426 0.01286 -0.22060 -0.06387 27 4ZZ 0.16534 0.24593 -0.17911 0.18877 -0.13707 28 4XY -0.33355 -0.04638 -0.06737 0.11447 0.07701 29 4XZ -0.07541 -0.05659 -0.14934 -0.06357 0.02052 30 4YZ -0.19762 0.00257 -0.00563 0.06709 0.09859 31 3 C 1S 0.01990 0.00033 0.03786 -0.02339 0.01911 32 2S -0.62169 -0.12550 0.13713 0.27554 -0.00187 33 2PX 0.02812 -0.02409 -0.28665 0.02597 -0.05700 34 2PY -0.20662 0.00009 -0.05106 0.10648 -0.02021 35 2PZ -0.01117 0.04819 -0.21140 0.01340 -0.09092 36 3S 0.77146 0.25984 -0.78627 0.05048 -0.50530 37 3PX 0.07021 -0.17927 0.28309 -0.28581 -0.13036 38 3PY 0.88112 -0.17360 0.77764 -0.29294 -0.10525 39 3PZ 0.11506 -0.25596 0.50472 -0.07716 0.50894 40 4XX 0.01970 -0.05808 0.03420 -0.13273 0.06127 41 4YY -0.07777 -0.07379 -0.15117 0.08726 0.01525 42 4ZZ 0.17853 0.13276 0.13620 -0.03562 -0.05334 43 4XY 0.00807 -0.19493 0.08823 -0.10123 -0.10665 44 4XZ -0.03513 -0.23324 -0.04069 -0.09102 0.02976 45 4YZ -0.05021 -0.09543 0.21853 -0.08072 0.17242 46 4 C 1S 0.01326 0.00093 -0.02607 -0.02608 0.00906 47 2S -0.06049 0.19971 -0.75916 0.00269 0.03730 48 2PX 0.01068 0.07707 0.03412 0.00968 0.06986 49 2PY 0.01935 0.08202 0.02612 0.01068 -0.01455 50 2PZ 0.07918 -0.02371 0.19555 0.00244 -0.02554 51 3S -0.37995 -0.07576 1.49235 0.28440 -0.27907 52 3PX 0.06276 -0.24340 -0.42673 0.18088 0.03125 53 3PY -0.02938 -0.08721 0.25864 0.02897 0.09769 54 3PZ 0.04711 0.04255 -0.43764 -0.07604 0.02201 55 4XX -0.12915 -0.00594 -0.02609 0.19004 -0.20035 56 4YY 0.05806 -0.13399 -0.06404 -0.19559 0.11634 57 4ZZ 0.08290 0.12451 0.15653 -0.04392 0.06328 58 4XY -0.04197 -0.07376 0.24509 -0.17206 -0.14620 59 4XZ 0.02831 -0.07196 0.16162 -0.02651 0.19461 60 4YZ 0.21217 -0.07318 0.11048 -0.22155 0.10497 61 5 C 1S 0.01326 0.00092 0.02617 -0.02597 0.00907 62 2S -0.06022 0.19974 0.75903 0.00598 0.03753 63 2PX 0.01066 0.07702 -0.03419 0.00955 0.06986 64 2PY -0.01935 -0.08205 0.02622 -0.01061 0.01456 65 2PZ 0.07907 -0.02377 -0.19556 0.00159 -0.02560 66 3S -0.38020 -0.07532 -1.49313 0.27804 -0.27946 67 3PX 0.06310 -0.24297 0.42598 0.18254 0.03127 68 3PY 0.02961 0.08755 0.25870 -0.02780 -0.09783 69 3PZ 0.04727 0.04244 0.43780 -0.07416 0.02214 70 4XX -0.12900 -0.00582 0.02532 0.19013 -0.20034 71 4YY 0.05810 -0.13400 0.06482 -0.19534 0.11635 72 4ZZ 0.08268 0.12438 -0.15632 -0.04458 0.06323 73 4XY 0.04197 0.07362 0.24430 0.17319 0.14632 74 4XZ 0.02828 -0.07190 -0.16149 -0.02723 0.19454 75 4YZ -0.21218 0.07306 0.10962 0.22195 -0.10490 76 6 C 1S 0.01989 0.00033 -0.03776 -0.02355 0.01909 77 2S -0.62148 -0.12510 -0.13809 0.27499 -0.00205 78 2PX 0.02822 -0.02400 0.28661 0.02723 -0.05698 79 2PY 0.20654 -0.00019 -0.05070 -0.10673 0.02021 80 2PZ -0.01101 0.04826 0.21135 0.01429 -0.09088 81 3S 0.77087 0.25873 0.78599 0.05398 -0.50453 82 3PX 0.07010 -0.17930 -0.28175 -0.28693 -0.13034 83 3PY -0.88084 0.17391 0.77678 0.29628 0.10564 84 3PZ 0.11475 -0.25646 -0.50480 -0.07945 0.50880 85 4XX 0.01983 -0.05792 -0.03364 -0.13289 0.06116 86 4YY -0.07787 -0.07407 0.15073 0.08785 0.01547 87 4ZZ 0.17842 0.13280 -0.13598 -0.03612 -0.05343 88 4XY -0.00812 0.19489 0.08778 0.10160 0.10664 89 4XZ -0.03517 -0.23330 0.04113 -0.09082 0.02971 90 4YZ 0.05030 0.09549 0.21824 0.08171 -0.17233 91 7 H 1S 0.19093 -0.01790 0.36434 -0.15221 0.02943 92 2S 0.23075 -0.12073 0.27599 -0.13738 -0.05633 93 8 H 1S 0.26818 0.04711 -0.14716 -0.06107 -0.15639 94 2S -0.14458 -0.09115 -0.66818 -0.04250 0.02772 95 9 H 1S 0.26832 0.04727 0.14744 -0.06044 -0.15642 96 2S -0.14425 -0.09093 0.66840 -0.03967 0.02785 97 10 H 1S 0.19100 -0.01767 -0.36373 -0.15376 0.02910 98 2S 0.23066 -0.12080 -0.27546 -0.13857 -0.05650 99 11 H 1S 0.15143 -0.05168 0.14499 -0.05986 0.26725 100 2S 0.03691 -0.10123 0.17124 0.05632 -0.06495 101 12 H 1S 0.07765 0.00790 0.02049 -0.25167 -0.03525 102 2S -0.01058 0.11910 -0.06551 0.01237 0.03305 103 13 H 1S 0.15142 -0.05168 -0.14480 -0.06049 0.26723 104 2S 0.03682 -0.10132 -0.17146 0.05567 -0.06501 105 14 H 1S 0.07776 0.00804 -0.01940 -0.25182 -0.03528 106 2S -0.01048 0.11926 0.06543 0.01265 0.03302 107 15 C 1S 0.00363 0.00016 -0.04084 -0.02940 -0.02475 108 2S 0.16872 -0.37958 -0.48727 0.04781 0.13548 109 2PX 0.20226 0.02461 0.09093 0.08370 -0.00343 110 2PY 0.04402 -0.09499 0.06682 0.01116 0.08993 111 2PZ 0.06340 -0.09015 0.03024 0.07202 -0.00022 112 3S -0.18830 0.10569 1.63086 0.57809 0.61673 113 3PX 0.05290 -0.02781 -0.75706 -0.00152 -0.28634 114 3PY -0.25047 0.42645 -0.03395 -0.09604 -0.38011 115 3PZ -0.36859 0.65238 -0.59729 -0.28889 0.05751 116 4XX 0.01938 0.12776 -0.08305 -0.05527 -0.14509 117 4YY -0.01795 -0.00719 0.03628 -0.14224 -0.26930 118 4ZZ 0.01755 -0.09734 0.05432 0.15361 0.38257 119 4XY 0.14174 -0.05964 0.09107 -0.13361 0.04541 120 4XZ -0.13038 -0.00508 -0.09712 -0.03090 -0.06776 121 4YZ -0.00649 -0.20644 -0.09697 0.28838 0.06850 122 16 O 1S 0.00350 0.01200 -0.00526 0.00258 0.00829 123 2S 0.42621 -0.08283 0.12949 0.19330 0.26237 124 2PX -0.01704 -0.01571 -0.10520 0.03486 -0.13357 125 2PY 0.11060 0.00137 0.03319 0.07341 -0.02137 126 2PZ 0.00070 0.12021 -0.01512 -0.03192 0.02988 127 3S -0.88359 -0.04980 -0.03993 -0.30453 -0.74785 128 3PX -0.03382 0.20198 0.16354 -0.01657 0.23184 129 3PY -0.29437 -0.12413 -0.03287 -0.09152 -0.11788 130 3PZ -0.00134 -0.35251 0.03466 0.22981 -0.21452 131 4XX 0.04938 0.13404 -0.03632 0.02923 -0.08714 132 4YY 0.12295 0.00011 0.02734 -0.02007 0.14233 133 4ZZ 0.00361 -0.12664 0.03705 0.09664 0.04809 134 4XY -0.04282 0.26022 -0.00213 -0.08082 0.03658 135 4XZ -0.19878 0.09272 0.13599 -0.21236 0.16457 136 4YZ -0.00109 -0.18251 0.03566 0.04164 -0.17431 137 17 C 1S -0.03702 0.01915 0.00003 -0.00960 -0.02179 138 2S -0.13994 0.05799 -0.00040 0.22828 -0.23426 139 2PX -0.06504 -0.03245 0.00027 -0.11495 -0.04448 140 2PY 0.00004 0.00011 0.03821 0.00005 0.00002 141 2PZ -0.06730 0.06709 0.00011 -0.04977 0.02825 142 3S 1.29620 -0.20208 -0.00048 0.01827 0.88656 143 3PX -0.16937 -0.43977 -0.00068 0.40749 -0.65682 144 3PY -0.00002 -0.00011 0.05489 0.00015 0.00003 145 3PZ -0.03840 0.50313 0.00026 -0.12108 0.11989 146 4XX 0.12769 -0.26455 -0.00016 0.09453 -0.32087 147 4YY -0.27857 0.16087 0.00067 -0.29985 0.10905 148 4ZZ 0.17292 0.10646 -0.00052 0.20777 0.21324 149 4XY 0.00007 0.00023 -0.00211 -0.00005 -0.00001 150 4XZ -0.13805 0.02926 0.00021 -0.10812 0.17286 151 4YZ 0.00003 0.00020 0.03308 0.00000 0.00000 152 18 C 1S 0.00365 0.00020 0.04099 -0.02921 -0.02474 153 2S 0.16888 -0.37925 0.48699 0.04994 0.13562 154 2PX 0.20223 0.02456 -0.09136 0.08334 -0.00346 155 2PY -0.04402 0.09496 0.06694 -0.01090 -0.08990 156 2PZ 0.06336 -0.09019 -0.03057 0.07190 -0.00023 157 3S -0.18907 0.10416 -1.63387 0.57082 0.61634 158 3PX 0.05306 -0.02782 0.75735 0.00180 -0.28611 159 3PY 0.25081 -0.42620 -0.03486 0.09591 0.37986 160 3PZ -0.36824 0.65275 0.59868 -0.28650 0.05763 161 4XX 0.01938 0.12778 0.08334 -0.05485 -0.14504 162 4YY -0.01801 -0.00732 -0.03549 -0.14233 -0.26928 163 4ZZ 0.01759 -0.09725 -0.05516 0.15326 0.38251 164 4XY -0.14174 0.05958 0.09056 0.13402 -0.04537 165 4XZ -0.13040 -0.00505 0.09735 -0.03042 -0.06775 166 4YZ 0.00650 0.20656 -0.09572 -0.28881 -0.06864 167 19 H 1S -0.30295 -0.23052 0.00033 -0.09812 -0.30075 168 2S -0.10694 -0.10675 -0.00012 0.07393 -0.12600 169 20 H 1S -0.24777 0.36994 0.00040 -0.19352 0.28664 170 2S -0.07416 0.17216 0.00034 -0.15956 0.06151 171 21 O 1S 0.00350 0.01197 0.00524 0.00261 0.00830 172 2S 0.42623 -0.08273 -0.13058 0.19262 0.26234 173 2PX -0.01699 -0.01556 0.10512 0.03533 -0.13353 174 2PY -0.11064 -0.00163 0.03352 -0.07323 0.02137 175 2PZ 0.00073 0.12035 0.01525 -0.03189 0.02989 176 3S -0.88358 -0.04952 0.04190 -0.30418 -0.74786 177 3PX -0.03388 0.20168 -0.16357 -0.01734 0.23175 178 3PY 0.29437 0.12436 -0.03338 0.09132 0.11793 179 3PZ -0.00138 -0.35277 -0.03556 0.22974 -0.21453 180 4XX 0.04938 0.13412 0.03623 0.02945 -0.08709 181 4YY 0.12292 -0.00017 -0.02738 -0.02023 0.14229 182 4ZZ 0.00363 -0.12648 -0.03749 0.09643 0.04809 183 4XY 0.04289 -0.26018 -0.00247 0.08078 -0.03659 184 4XZ -0.19881 0.09264 -0.13509 -0.21299 0.16449 185 4YZ 0.00117 0.18260 0.03575 -0.04157 0.17431 186 22 H 1S -0.08899 0.30125 0.28981 -0.32765 -0.31532 187 2S -0.14386 0.24960 0.35610 -0.17208 0.02994 188 23 H 1S -0.08910 0.30097 -0.28819 -0.32893 -0.31541 189 2S -0.14396 0.24942 -0.35525 -0.17355 0.02982 146 147 148 149 150 V V V V V Eigenvalues -- 2.09676 2.12513 2.12980 2.18754 2.21053 1 1 C 1S -0.02443 0.00152 -0.02050 0.04367 -0.00169 2 2S -0.36175 -0.03408 -0.77955 0.28328 0.00677 3 2PX -0.03920 0.06430 -0.25189 0.01758 0.01963 4 2PY 0.16777 0.05230 -0.05573 -0.15963 0.01172 5 2PZ -0.02364 0.00349 -0.11011 -0.00289 -0.01546 6 3S 0.42201 -0.30875 2.79319 -0.95728 -0.02477 7 3PX 0.27886 -0.21677 1.49673 -0.53715 0.01545 8 3PY -0.29043 -0.12813 -1.33200 0.16614 -0.08984 9 3PZ 0.18272 -0.06871 0.53799 -0.29932 -0.08376 10 4XX -0.18855 -0.20360 0.30229 -0.01241 0.09503 11 4YY 0.26269 0.16138 -0.01133 -0.14261 0.02305 12 4ZZ -0.15623 -0.00661 -0.21639 0.27034 -0.14254 13 4XY 0.03882 0.13528 0.10456 0.07923 -0.02453 14 4XZ 0.08952 -0.18403 -0.09611 -0.38742 -0.13523 15 4YZ 0.00297 0.03754 0.03199 0.02144 -0.09231 16 2 C 1S -0.02443 0.00154 0.02049 0.04367 -0.00174 17 2S -0.36173 -0.03302 0.77955 0.28357 0.00728 18 2PX -0.03921 0.06464 0.25178 0.01771 0.01969 19 2PY -0.16776 -0.05237 -0.05572 0.15968 -0.01093 20 2PZ -0.02363 0.00364 0.11010 -0.00284 -0.01550 21 3S 0.42229 -0.31239 -2.79249 -0.95772 -0.02496 22 3PX 0.27895 -0.21874 -1.49643 -0.53744 0.01469 23 3PY 0.29056 0.12637 -1.33191 -0.16642 0.08881 24 3PZ 0.18279 -0.06938 -0.53791 -0.29935 -0.08321 25 4XX -0.18856 -0.20407 -0.30196 -0.01257 0.09389 26 4YY 0.26271 0.16144 0.01109 -0.14252 0.02366 27 4ZZ -0.15624 -0.00630 0.21632 0.27038 -0.14216 28 4XY -0.03877 -0.13509 0.10487 -0.07925 0.02381 29 4XZ 0.08949 -0.18387 0.09645 -0.38741 -0.13447 30 4YZ -0.00294 -0.03747 0.03206 -0.02143 0.09184 31 3 C 1S -0.01108 -0.02258 -0.01523 -0.07295 0.01391 32 2S 0.12010 -0.08845 -0.04204 -0.52163 0.24778 33 2PX 0.04586 0.04357 -0.19478 -0.00249 -0.02250 34 2PY 0.04830 -0.00535 0.01200 -0.02479 0.04427 35 2PZ 0.06185 0.03066 -0.09272 -0.02228 0.00477 36 3S -0.02511 0.67131 1.28527 2.59091 -0.78654 37 3PX 0.20625 -0.17188 0.62995 0.21451 -0.48980 38 3PY -0.17494 0.42451 0.41415 1.04817 -0.30876 39 3PZ -0.02058 -0.05168 -0.16683 0.10328 0.04472 40 4XX 0.04484 0.01899 -0.15329 0.07810 0.07408 41 4YY 0.02375 -0.02666 0.15290 0.14584 -0.05917 42 4ZZ -0.10813 0.01002 0.00568 -0.18217 -0.03538 43 4XY 0.09439 -0.04959 0.32282 0.06502 -0.22028 44 4XZ 0.05625 -0.15551 -0.14229 0.08723 -0.10251 45 4YZ -0.00189 0.00768 -0.09016 0.15393 0.21222 46 4 C 1S 0.00144 0.00675 -0.02630 0.01496 0.01235 47 2S 0.33378 -0.03151 -0.18298 0.10354 -0.20662 48 2PX 0.01661 0.04492 0.06610 0.02773 0.01221 49 2PY 0.09815 -0.03105 0.04745 0.01355 -0.09941 50 2PZ -0.08597 0.05431 0.01266 0.07658 0.03051 51 3S -0.18592 -0.22279 0.63413 -0.82013 0.15260 52 3PX -0.03350 0.45821 -0.90321 -0.22516 0.16958 53 3PY -0.17516 0.02389 0.29335 -0.00185 0.12018 54 3PZ 0.27128 0.05447 0.00657 0.49655 -0.19849 55 4XX 0.18589 0.17037 -0.07402 0.24588 -0.05024 56 4YY -0.10220 0.05922 0.07851 0.09165 0.18581 57 4ZZ -0.11665 -0.20274 -0.03493 -0.33163 -0.05355 58 4XY 0.00864 -0.41199 -0.20279 0.15282 -0.17754 59 4XZ 0.10908 0.32562 -0.14634 -0.07498 0.04896 60 4YZ -0.04985 0.03361 0.08797 0.07297 0.04629 61 5 C 1S 0.00144 0.00679 0.02629 0.01498 0.01224 62 2S 0.33380 -0.03132 0.18295 0.10366 -0.20839 63 2PX 0.01660 0.04482 -0.06617 0.02773 0.01207 64 2PY -0.09816 0.03112 0.04743 -0.01356 0.09946 65 2PZ -0.08596 0.05432 -0.01274 0.07660 0.03067 66 3S -0.18614 -0.22363 -0.63351 -0.82071 0.15859 67 3PX -0.03355 0.45956 0.90275 -0.22502 0.17119 68 3PY 0.17524 -0.02354 0.29322 0.00203 -0.12186 69 3PZ 0.27136 0.05446 -0.00683 0.49654 -0.19996 70 4XX 0.18589 0.17061 0.07368 0.24575 -0.05025 71 4YY -0.10220 0.05900 -0.07859 0.09168 0.18578 72 4ZZ -0.11666 -0.20272 0.03531 -0.33153 -0.05327 73 4XY -0.00863 0.41166 -0.20331 -0.15267 0.17872 74 4XZ 0.10902 0.32583 0.14595 -0.07509 0.04777 75 4YZ 0.04982 -0.03353 0.08806 -0.07292 -0.04648 76 6 C 1S -0.01108 -0.02257 0.01527 -0.07294 0.01399 77 2S 0.12007 -0.08842 0.04242 -0.52189 0.24834 78 2PX 0.04587 0.04385 0.19474 -0.00243 -0.02268 79 2PY -0.04828 0.00537 0.01190 0.02485 -0.04416 80 2PZ 0.06184 0.03078 0.09264 -0.02227 0.00451 81 3S -0.02496 0.66977 -1.28692 2.59115 -0.79005 82 3PX 0.20622 -0.17281 -0.62984 0.21407 -0.49232 83 3PY 0.17465 -0.42408 0.41529 -1.04839 0.30999 84 3PZ -0.02049 -0.05146 0.16691 0.10320 0.04495 85 4XX 0.04483 0.01921 0.15322 0.07811 0.07352 86 4YY 0.02375 -0.02686 -0.15287 0.14584 -0.05842 87 4ZZ -0.10811 0.01000 -0.00568 -0.18208 -0.03549 88 4XY -0.09438 0.05003 0.32277 -0.06483 0.22107 89 4XZ 0.05627 -0.15533 0.14255 0.08718 -0.10305 90 4YZ 0.00190 -0.00782 -0.09016 -0.15388 -0.21239 91 7 H 1S -0.04756 0.02854 -0.13826 -0.15897 0.06038 92 2S -0.04167 0.15739 0.09949 0.24965 -0.04650 93 8 H 1S 0.04991 0.19170 -0.15086 0.18091 -0.01203 94 2S 0.11581 -0.11979 -0.49698 -0.19618 -0.01421 95 9 H 1S 0.04989 0.19190 0.15050 0.18090 -0.01232 96 2S 0.11577 -0.11912 0.49720 -0.19605 -0.01369 97 10 H 1S -0.04750 0.02873 0.13817 -0.15891 0.06001 98 2S -0.04158 0.15730 -0.09987 0.24969 -0.04645 99 11 H 1S -0.03035 0.34551 0.15952 -0.14396 0.15452 100 2S -0.05923 0.11986 0.25290 -0.05235 0.04248 101 12 H 1S -0.09837 -0.42631 -0.15602 0.10725 -0.12330 102 2S -0.06522 0.01041 -0.21339 0.02350 0.11458 103 13 H 1S -0.03034 0.34530 -0.15993 -0.14405 0.15477 104 2S -0.05920 0.11948 -0.25303 -0.05239 0.04216 105 14 H 1S -0.09840 -0.42606 0.15652 0.10722 -0.12274 106 2S -0.06523 0.01072 0.21337 0.02350 0.11496 107 15 C 1S 0.00208 0.02381 -0.00118 0.02469 -0.01666 108 2S -0.15807 0.01127 -0.44064 0.36267 -0.44215 109 2PX -0.01286 0.04527 0.15804 0.00374 -0.17581 110 2PY -0.06813 0.03012 -0.03359 0.07537 -0.07325 111 2PZ -0.07055 -0.04287 -0.00698 -0.01127 -0.06047 112 3S 0.10105 -0.40772 0.42715 -1.39700 0.76711 113 3PX 0.25813 0.01491 -0.11905 0.13434 0.00535 114 3PY 0.16222 -0.01035 0.39464 0.01671 0.16028 115 3PZ 0.13600 -0.21481 -1.14456 -0.55424 0.57938 116 4XX 0.03260 0.01303 0.08105 -0.14443 0.15641 117 4YY 0.03448 0.06913 -0.08466 0.02336 0.02826 118 4ZZ -0.02643 -0.01974 0.08001 0.06996 -0.16182 119 4XY 0.05339 0.00847 0.00865 0.03513 -0.04901 120 4XZ 0.08854 0.02087 -0.00733 0.30047 0.05349 121 4YZ 0.14870 0.05258 -0.04286 -0.00160 -0.12749 122 16 O 1S -0.00280 -0.00300 0.00139 0.00038 -0.01420 123 2S 0.23815 -0.26044 -0.05441 -0.07737 -0.03578 124 2PX -0.02313 -0.02368 0.05602 0.04380 0.15947 125 2PY 0.07706 -0.06843 0.01468 -0.02207 0.09534 126 2PZ 0.10211 -0.05932 -0.05042 0.04032 0.09226 127 3S -0.47369 0.63017 0.23746 0.13537 0.36677 128 3PX 0.19868 -0.07677 -0.20815 -0.26528 -0.14615 129 3PY -0.15303 0.16674 -0.06046 -0.05234 0.08574 130 3PZ -0.25677 0.13974 0.16581 -0.24549 -0.00437 131 4XX 0.23497 0.06904 0.17416 -0.08340 -0.09942 132 4YY 0.10653 -0.10452 -0.03840 0.05916 -0.02307 133 4ZZ -0.29132 -0.06226 -0.13996 -0.00888 0.05829 134 4XY 0.17415 0.02041 -0.03885 -0.04723 -0.17483 135 4XZ -0.06959 -0.05924 -0.17836 0.11038 0.15213 136 4YZ -0.19307 0.12532 0.13031 -0.06262 -0.06963 137 17 C 1S -0.00178 0.01183 -0.00001 -0.02436 0.02408 138 2S 0.04617 0.06998 0.00003 -0.34718 0.52303 139 2PX -0.04339 -0.01969 -0.00002 0.09186 -0.11031 140 2PY -0.00001 0.00000 -0.01117 0.00001 0.00023 141 2PZ 0.02711 0.03512 -0.00003 -0.03574 -0.02531 142 3S 0.23339 -0.56015 0.00027 0.96478 -0.92676 143 3PX -0.44459 0.19004 -0.00002 -0.65941 1.19685 144 3PY -0.00004 -0.00003 -0.05243 -0.00003 -0.00033 145 3PZ 0.79347 -0.18021 0.00009 0.21142 0.06385 146 4XX -0.20430 -0.07499 0.00004 -0.14085 0.19059 147 4YY -0.07727 0.17613 -0.00016 0.10862 -0.26377 148 4ZZ 0.31278 -0.16036 0.00016 0.06483 0.08911 149 4XY 0.00000 -0.00002 -0.00251 0.00001 0.00008 150 4XZ -0.38164 0.30816 -0.00020 -0.01860 -0.58462 151 4YZ -0.00001 0.00005 0.02498 0.00003 0.00056 152 18 C 1S 0.00207 0.02381 0.00114 0.02469 -0.01676 153 2S -0.15811 0.01194 0.44072 0.36273 -0.44047 154 2PX -0.01284 0.04508 -0.15818 0.00375 -0.17559 155 2PY 0.06814 -0.03018 -0.03355 -0.07540 0.07303 156 2PZ -0.07054 -0.04286 0.00706 -0.01132 -0.05983 157 3S 0.10108 -0.40858 -0.42616 -1.39708 0.76888 158 3PX 0.25810 0.01504 0.11914 0.13454 0.00490 159 3PY -0.16213 0.01101 0.39452 -0.01658 -0.15933 160 3PZ 0.13586 -0.21336 1.14499 -0.55360 0.57906 161 4XX 0.03256 0.01287 -0.08110 -0.14448 0.15505 162 4YY 0.03452 0.06927 0.08450 0.02344 0.02901 163 4ZZ -0.02643 -0.01986 -0.07987 0.06994 -0.16150 164 4XY -0.05342 -0.00847 0.00877 -0.03520 0.04842 165 4XZ 0.08854 0.02086 0.00728 0.30037 0.05261 166 4YZ -0.14864 -0.05259 -0.04291 0.00160 0.12846 167 19 H 1S -0.57718 0.30140 -0.00021 -0.22923 0.05533 168 2S -0.17047 0.00311 0.00003 -0.18360 0.09919 169 20 H 1S 0.16065 0.17040 -0.00012 0.08780 -0.40741 170 2S 0.21134 -0.08598 0.00002 0.18636 -0.26262 171 21 O 1S -0.00280 -0.00300 -0.00138 0.00038 -0.01427 172 2S 0.23815 -0.26033 0.05485 -0.07722 -0.03424 173 2PX -0.02314 -0.02377 -0.05600 0.04374 0.15888 174 2PY -0.07706 0.06843 0.01457 0.02203 -0.09599 175 2PZ 0.10209 -0.05924 0.05049 0.04032 0.09212 176 3S -0.47368 0.62986 -0.23852 0.13499 0.36514 177 3PX 0.19871 -0.07650 0.20832 -0.26509 -0.14506 178 3PY 0.15302 -0.16681 -0.06019 0.05243 -0.08495 179 3PZ -0.25672 0.13947 -0.16590 -0.24551 -0.00415 180 4XX 0.23495 0.06880 -0.17425 -0.08344 -0.09955 181 4YY 0.10652 -0.10445 0.03850 0.05916 -0.02296 182 4ZZ -0.29130 -0.06208 0.14011 -0.00880 0.05855 183 4XY -0.17416 -0.02047 -0.03880 0.04720 0.17435 184 4XZ -0.06962 -0.05902 0.17842 0.11041 0.15143 185 4YZ 0.19315 -0.12513 0.13046 0.06265 0.07006 186 22 H 1S -0.04830 -0.00994 0.26236 -0.03893 0.19987 187 2S 0.06729 -0.01674 0.39306 -0.00772 0.12362 188 23 H 1S -0.04825 -0.01031 -0.26248 -0.03905 0.20007 189 2S 0.06735 -0.01724 -0.39302 -0.00795 0.12406 151 152 153 154 155 V V V V V Eigenvalues -- 2.21584 2.24430 2.26300 2.31046 2.36653 1 1 C 1S -0.01148 0.01224 0.00049 0.00479 0.00127 2 2S 0.11717 0.12447 0.09159 0.25330 0.38146 3 2PX 0.01489 -0.00533 0.04016 0.09688 0.10319 4 2PY -0.16869 0.05483 -0.02445 -0.03233 -0.13860 5 2PZ -0.00675 0.02669 0.03853 0.01684 0.06291 6 3S -0.06680 -1.59150 -0.15351 -0.61396 0.12079 7 3PX -0.18710 -0.78707 -0.18856 -0.36246 -0.08748 8 3PY 0.23540 0.48938 -0.09830 0.06437 0.32549 9 3PZ 0.10211 -0.59508 -0.04902 -0.40427 0.02626 10 4XX -0.24275 0.09009 -0.12594 0.03299 0.13507 11 4YY 0.13508 -0.06641 0.05254 0.05531 -0.32655 12 4ZZ 0.07310 -0.06517 0.08943 -0.10697 0.18461 13 4XY 0.15537 -0.04480 -0.02278 -0.14369 -0.05316 14 4XZ 0.16639 -0.05002 -0.11957 -0.27001 0.14536 15 4YZ 0.10774 0.01694 -0.13035 0.19382 0.01184 16 2 C 1S 0.01148 -0.01224 -0.00049 -0.00479 0.00123 17 2S -0.11712 -0.12451 -0.09156 -0.25323 0.38187 18 2PX -0.01483 0.00534 -0.04018 -0.09687 0.10352 19 2PY -0.16872 0.05480 -0.02442 -0.03230 0.13874 20 2PZ 0.00665 -0.02669 -0.03854 -0.01683 0.06320 21 3S 0.06642 1.59150 0.15332 0.61396 0.12618 22 3PX 0.18705 0.78715 0.18846 0.36246 -0.08527 23 3PY 0.23581 0.48935 -0.09832 0.06429 -0.32378 24 3PZ -0.10254 0.59515 0.04895 0.40428 0.02739 25 4XX 0.24314 -0.09015 0.12593 -0.03301 0.13536 26 4YY -0.13500 0.06648 -0.05253 -0.05534 -0.32635 27 4ZZ -0.07366 0.06514 -0.08942 0.10703 0.18406 28 4XY 0.15539 -0.04480 -0.02280 -0.14369 0.05257 29 4XZ -0.16710 0.05006 0.11945 0.27004 0.14501 30 4YZ 0.10817 0.01693 -0.13034 0.19378 -0.01116 31 3 C 1S 0.01465 0.00822 0.03333 0.03905 0.02086 32 2S 0.13091 0.52220 -0.12474 -0.19487 0.06563 33 2PX -0.02991 0.16975 0.01415 -0.00538 -0.03834 34 2PY -0.01645 0.12445 -0.07374 -0.14112 -0.03770 35 2PZ -0.05598 -0.09257 -0.00371 -0.03361 -0.02079 36 3S -0.69102 -0.85550 -0.58553 -1.02003 -0.52467 37 3PX -0.52160 0.48271 -0.03816 -0.01094 0.25580 38 3PY -0.24615 -0.85360 -0.08597 0.05632 -0.29677 39 3PZ 0.06244 0.33474 0.01399 -0.16737 0.02060 40 4XX -0.12456 -0.04229 0.12521 -0.00614 -0.08798 41 4YY 0.16205 0.16150 -0.11972 -0.00895 0.23293 42 4ZZ -0.02809 -0.20277 0.06585 0.11546 -0.14761 43 4XY -0.16668 0.12843 -0.10531 0.00389 0.28196 44 4XZ -0.11536 0.17801 -0.05613 0.09417 0.20778 45 4YZ 0.04113 0.04816 -0.10696 -0.26250 0.02639 46 4 C 1S -0.02345 -0.03992 -0.01177 -0.02482 -0.01588 47 2S -0.37514 -0.20339 0.08985 -0.03202 -0.10386 48 2PX -0.03406 -0.07651 0.03745 -0.06726 -0.00214 49 2PY -0.01031 0.01803 0.04864 0.08540 -0.04922 50 2PZ 0.03206 -0.06549 -0.04136 -0.02215 -0.01553 51 3S 1.26846 1.41802 0.12767 0.63459 0.26719 52 3PX 0.37358 0.78312 -0.10587 0.26571 0.01797 53 3PY 0.36364 0.66053 0.07191 0.16347 0.08954 54 3PZ -0.28695 -0.09463 -0.30402 -0.55907 -0.24953 55 4XX 0.00175 0.05309 -0.33062 -0.45463 -0.06025 56 4YY 0.00313 0.08202 0.06636 0.15846 -0.02235 57 4ZZ 0.04511 -0.17076 0.19399 0.23585 0.05496 58 4XY -0.24434 0.26601 -0.21780 0.26956 -0.07808 59 4XZ -0.25459 0.18041 0.04152 -0.01098 0.38915 60 4YZ 0.04672 0.06554 -0.06278 -0.07171 0.05050 61 5 C 1S 0.02351 0.03992 0.01177 0.02481 -0.01558 62 2S 0.37433 0.20344 -0.08991 0.03204 -0.10153 63 2PX 0.03414 0.07652 -0.03745 0.06727 -0.00203 64 2PY -0.00987 0.01800 0.04865 0.08540 0.04935 65 2PZ -0.03191 0.06545 0.04139 0.02214 -0.01521 66 3S -1.26820 -1.41795 -0.12775 -0.63459 0.25375 67 3PX -0.37280 -0.78307 0.10588 -0.26571 0.01701 68 3PY 0.36311 0.66066 0.07187 0.16344 -0.08535 69 3PZ 0.28628 0.09461 0.30408 0.55909 -0.24613 70 4XX -0.00192 -0.05310 0.33062 0.45471 -0.05969 71 4YY -0.00221 -0.08212 -0.06626 -0.15852 -0.02289 72 4ZZ -0.04550 0.17085 -0.19407 -0.23589 0.05486 73 4XY -0.24354 0.26601 -0.21788 0.26947 0.07794 74 4XZ 0.25488 -0.18037 -0.04159 0.01105 0.38904 75 4YZ 0.04646 0.06554 -0.06277 -0.07168 -0.05171 76 6 C 1S -0.01461 -0.00821 -0.03334 -0.03905 0.02068 77 2S -0.12995 -0.52230 0.12474 0.19493 0.06220 78 2PX 0.02982 -0.16980 -0.01414 0.00540 -0.03865 79 2PY -0.01665 0.12447 -0.07376 -0.14114 0.03833 80 2PZ 0.05601 0.09260 0.00368 0.03359 -0.02062 81 3S 0.68822 0.85522 0.58590 1.02010 -0.51494 82 3PX 0.51939 -0.48288 0.03811 0.01101 0.25531 83 3PY -0.24506 -0.85339 -0.08616 0.05642 0.29084 84 3PZ -0.06220 -0.33496 -0.01396 0.16738 0.02139 85 4XX 0.12493 0.04230 -0.12518 0.00610 -0.08818 86 4YY -0.16227 -0.16155 0.11975 0.00907 0.23281 87 4ZZ 0.02788 0.20279 -0.06589 -0.11552 -0.14679 88 4XY -0.16568 0.12844 -0.10526 0.00386 -0.28146 89 4XZ 0.11491 -0.17807 0.05617 -0.09412 0.20784 90 4YZ 0.04007 0.04823 -0.10703 -0.26251 -0.02668 91 7 H 1S -0.08432 -0.19639 0.13499 0.12543 -0.15747 92 2S 0.01274 -0.15745 -0.03152 0.07431 -0.03519 93 8 H 1S -0.05454 0.09051 -0.03150 -0.02907 -0.09927 94 2S 0.12006 0.27578 0.02318 0.12348 -0.07094 95 9 H 1S 0.05457 -0.09050 0.03152 0.02906 -0.09948 96 2S -0.12018 -0.27576 -0.02321 -0.12347 -0.07154 97 10 H 1S 0.08455 0.19640 -0.13500 -0.12551 -0.15709 98 2S -0.01286 0.15737 0.03158 -0.07432 -0.03408 99 11 H 1S 0.05335 -0.05043 -0.16664 -0.06401 0.19363 100 2S -0.07490 -0.21056 0.03673 -0.17387 -0.01349 101 12 H 1S 0.12648 0.19571 -0.05154 -0.17070 -0.17102 102 2S 0.09344 0.28624 -0.09799 0.07690 0.12019 103 13 H 1S -0.05263 0.05045 0.16660 0.06402 0.19314 104 2S 0.07509 0.21056 -0.03673 0.17385 -0.01313 105 14 H 1S -0.12709 -0.19571 0.05156 0.17067 -0.17196 106 2S -0.09287 -0.28623 0.09799 -0.07689 0.11987 107 15 C 1S -0.01974 0.02453 -0.00725 0.00429 0.00162 108 2S 0.37238 0.67831 -0.08551 -0.05181 -0.07522 109 2PX 0.04939 -0.02362 0.05379 0.07619 -0.09693 110 2PY 0.04295 -0.11354 0.00004 -0.04515 -0.01549 111 2PZ 0.13800 0.22790 0.00133 0.02508 -0.00067 112 3S 0.29149 -1.48289 0.47162 0.13145 -0.12390 113 3PX -0.08699 -0.36688 -0.19596 -0.05021 -0.38041 114 3PY -0.25147 -0.50805 0.08606 -0.42874 0.09109 115 3PZ -0.13004 -1.95501 -0.08537 0.07894 -0.14927 116 4XX -0.29747 -0.30635 -0.01741 0.03305 0.03409 117 4YY 0.16142 -0.02896 -0.02790 -0.08825 0.08284 118 4ZZ 0.06810 0.27628 0.06384 0.10621 -0.12527 119 4XY 0.11763 -0.06364 0.07034 -0.02212 0.11496 120 4XZ -0.17822 -0.06263 -0.27037 -0.15186 -0.11502 121 4YZ -0.20113 0.17741 0.19020 -0.19226 0.00929 122 16 O 1S -0.01500 -0.02876 -0.01492 -0.00082 -0.02447 123 2S 0.32230 -0.00439 0.11368 0.19744 -0.23415 124 2PX -0.12448 -0.06065 -0.03393 -0.06635 -0.01435 125 2PY 0.13265 0.05928 0.07230 0.01417 -0.00661 126 2PZ -0.02794 -0.07987 -0.07595 0.01311 0.04107 127 3S -0.32398 0.86660 0.00618 -0.36713 0.96054 128 3PX 0.23078 -0.31417 -0.09547 0.26345 -0.12235 129 3PY -0.15360 0.08029 -0.10918 0.00517 0.28043 130 3PZ 0.05395 0.21399 0.19542 -0.02526 -0.16467 131 4XX -0.03104 -0.06447 -0.06083 0.04321 0.06641 132 4YY 0.03637 -0.00380 -0.10684 0.11527 0.02429 133 4ZZ 0.04138 -0.03429 0.13853 -0.13445 -0.23118 134 4XY 0.09963 -0.08687 -0.15027 0.04242 0.08059 135 4XZ -0.15965 -0.24875 -0.06090 -0.08990 0.05977 136 4YZ -0.10804 0.02914 0.30640 -0.16484 -0.12238 137 17 C 1S 0.00005 0.00000 0.00000 0.00000 0.01268 138 2S 0.00114 -0.00003 0.00001 -0.00001 0.00457 139 2PX -0.00023 0.00000 0.00000 0.00001 0.05171 140 2PY -0.09678 -0.03998 -0.00545 -0.06832 0.00005 141 2PZ -0.00006 0.00000 -0.00001 0.00000 0.05182 142 3S -0.00203 0.00010 -0.00001 -0.00003 -0.45768 143 3PX 0.00266 -0.00005 0.00005 0.00000 0.25055 144 3PY 0.13189 0.07862 0.06554 0.03912 -0.00001 145 3PZ 0.00024 -0.00003 0.00001 0.00006 0.25837 146 4XX 0.00041 0.00000 -0.00001 0.00001 0.37014 147 4YY -0.00055 0.00002 -0.00005 0.00003 0.03564 148 4ZZ 0.00019 -0.00002 0.00005 -0.00003 -0.40559 149 4XY -0.00941 -0.21888 -0.42001 0.20123 -0.00023 150 4XZ -0.00139 0.00002 -0.00006 -0.00003 -0.22920 151 4YZ -0.26080 0.06189 0.37497 -0.27543 0.00028 152 18 C 1S 0.01967 -0.02454 0.00726 -0.00429 0.00150 153 2S -0.37449 -0.67843 0.08555 0.05179 -0.07704 154 2PX -0.05018 0.02369 -0.05383 -0.07624 -0.09628 155 2PY 0.04333 -0.11349 0.00003 -0.04515 0.01555 156 2PZ -0.13833 -0.22790 -0.00133 -0.02510 -0.00109 157 3S -0.28836 1.48326 -0.47187 -0.13163 -0.12027 158 3PX 0.08697 0.36681 0.19603 0.05017 -0.37910 159 3PY -0.25231 -0.50829 0.08604 -0.42883 -0.09231 160 3PZ 0.13270 1.95526 0.08528 -0.07900 -0.14680 161 4XX 0.29811 0.30639 0.01739 -0.03307 0.03384 162 4YY -0.16119 0.02886 0.02788 0.08831 0.08294 163 4ZZ -0.06884 -0.27623 -0.06380 -0.10624 -0.12472 164 4XY 0.11778 -0.06369 0.07033 -0.02211 -0.11446 165 4XZ 0.17855 0.06246 0.27049 0.15189 -0.11526 166 4YZ -0.20050 0.17758 0.19021 -0.19225 -0.01006 167 19 H 1S 0.00009 0.00001 -0.00001 -0.00001 0.23480 168 2S 0.00018 -0.00001 0.00000 -0.00002 -0.19084 169 20 H 1S -0.00092 0.00000 -0.00003 -0.00001 -0.21454 170 2S -0.00057 0.00000 -0.00001 0.00002 0.08283 171 21 O 1S 0.01493 0.02876 0.01492 0.00082 -0.02443 172 2S -0.32250 0.00449 -0.11373 -0.19751 -0.23321 173 2PX 0.12521 0.06061 0.03398 0.06636 -0.01458 174 2PY 0.13221 0.05926 0.07228 0.01418 0.00655 175 2PZ 0.02841 0.07987 0.07597 -0.01309 0.04096 176 3S 0.32580 -0.86696 -0.00603 0.36737 0.95745 177 3PX -0.23149 0.31429 0.09535 -0.26351 -0.12095 178 3PY -0.15401 0.08042 -0.10919 0.00511 -0.27998 179 3PZ -0.05414 -0.21399 -0.19544 0.02518 -0.16445 180 4XX 0.03050 0.06446 0.06077 -0.04322 0.06630 181 4YY -0.03640 0.00382 0.10679 -0.11523 0.02470 182 4ZZ -0.04114 0.03433 -0.13844 0.13438 -0.23111 183 4XY 0.10041 -0.08697 -0.15022 0.04242 -0.08092 184 4XZ 0.16047 0.24871 0.06093 0.08996 0.05967 185 4YZ -0.10767 0.02913 0.30644 -0.16485 0.12283 186 22 H 1S 0.05817 0.49077 0.14449 0.01201 0.03286 187 2S 0.11453 0.49975 0.02896 0.10474 -0.06346 188 23 H 1S -0.05723 -0.49070 -0.14449 -0.01200 0.03337 189 2S -0.11387 -0.49969 -0.02896 -0.10471 -0.06453 156 157 158 159 160 V V V V V Eigenvalues -- 2.37325 2.39143 2.41206 2.44101 2.46286 1 1 C 1S -0.01386 0.01637 -0.01797 0.03175 -0.00649 2 2S 0.12888 -0.01187 -0.03770 0.00339 -0.13622 3 2PX 0.09624 -0.10529 0.06993 0.02921 0.00257 4 2PY -0.04048 -0.06644 -0.03273 0.17956 0.13422 5 2PZ 0.08716 -0.00608 -0.04942 0.00708 0.02232 6 3S 1.70064 -0.22526 1.26878 0.10971 -0.10194 7 3PX 0.73218 -0.22417 0.60389 0.39567 0.13856 8 3PY -0.50887 0.03644 -0.43929 -0.07063 -0.42033 9 3PZ 0.37133 -0.04661 0.02197 0.12565 0.07633 10 4XX 0.09720 -0.19972 0.10055 0.00233 -0.26765 11 4YY 0.05518 0.00137 0.05007 -0.22227 0.21139 12 4ZZ -0.17409 0.22286 -0.16306 0.26612 -0.00173 13 4XY 0.15781 -0.17971 -0.28156 -0.21283 0.08316 14 4XZ -0.10786 0.01832 0.02962 -0.17146 -0.06218 15 4YZ -0.22255 -0.01084 0.60951 0.07639 0.07302 16 2 C 1S 0.01386 0.01637 0.01797 -0.03174 -0.00651 17 2S -0.12766 -0.01191 0.03768 -0.00332 -0.13629 18 2PX -0.09591 -0.10531 -0.06993 -0.02922 0.00251 19 2PY -0.04003 0.06645 -0.03273 0.17963 -0.13411 20 2PZ -0.08697 -0.00610 0.04941 -0.00710 0.02229 21 3S -1.70026 -0.22572 -1.26876 -0.10986 -0.10234 22 3PX -0.73252 -0.22441 -0.60392 -0.39583 0.13805 23 3PY -0.50981 -0.03657 -0.43923 -0.07071 0.42039 24 3PZ -0.37129 -0.04666 -0.02200 -0.12575 0.07619 25 4XX -0.09672 -0.19976 -0.10057 -0.00230 -0.26769 26 4YY -0.05623 0.00133 -0.05005 0.22225 0.21155 27 4ZZ 0.17464 0.22294 0.16307 -0.26611 -0.00187 28 4XY 0.15795 0.17973 -0.28157 -0.21273 -0.08321 29 4XZ 0.10826 0.01841 -0.02957 0.17143 -0.06208 30 4YZ -0.22261 0.01080 0.60951 0.07645 -0.07278 31 3 C 1S -0.06131 -0.01176 -0.04593 -0.03564 0.01351 32 2S -1.11223 -0.05928 -0.42125 -0.75075 0.16322 33 2PX -0.08454 -0.09673 -0.12135 0.13917 -0.04778 34 2PY -0.19278 0.03712 -0.01714 -0.14711 0.04247 35 2PZ 0.05549 -0.02749 0.12853 0.03036 0.01893 36 3S 3.28571 0.27358 1.87954 2.41360 -0.68724 37 3PX -0.13362 -0.00466 -0.07859 0.25304 -0.53205 38 3PY 1.90090 0.24607 0.82190 1.31539 -0.65423 39 3PZ 0.24057 -0.27892 0.43354 0.30440 -0.15551 40 4XX -0.05000 0.04141 -0.06780 0.07985 -0.39624 41 4YY -0.04137 -0.23907 -0.05753 -0.05187 0.44314 42 4ZZ 0.25748 0.22648 0.15706 0.09256 -0.05279 43 4XY -0.13929 0.05701 -0.06734 0.13855 -0.23462 44 4XZ 0.03020 0.24925 0.02782 -0.04821 0.07357 45 4YZ 0.09749 -0.31321 0.02318 0.08265 -0.15833 46 4 C 1S 0.09668 0.00250 0.06666 0.03375 -0.00978 47 2S 0.74059 0.08149 0.57583 -0.15746 0.22521 48 2PX 0.03360 0.01582 0.01416 -0.03226 -0.00384 49 2PY -0.04807 0.04921 -0.06807 -0.09222 0.01625 50 2PZ 0.10252 0.01142 0.03292 0.15911 -0.09417 51 3S -4.31645 -0.05484 -2.87671 -1.23149 0.10743 52 3PX -0.29112 -0.05420 -0.28481 0.75085 0.05443 53 3PY -1.32848 -0.08007 -0.63281 -0.25186 -0.00728 54 3PZ 1.12982 0.01945 0.96596 0.30916 -0.10884 55 4XX 0.20165 0.06160 0.27500 0.33499 -0.04514 56 4YY -0.17876 -0.07855 -0.15123 -0.24628 -0.10120 57 4ZZ -0.04443 0.01626 -0.14606 0.02781 0.05318 58 4XY 0.02135 -0.04964 0.08464 -0.19179 -0.04382 59 4XZ -0.01441 0.28969 -0.17948 0.26397 -0.04026 60 4YZ 0.35894 -0.06390 -0.08265 -0.12603 0.01566 61 5 C 1S -0.09673 0.00247 -0.06666 -0.03374 -0.00982 62 2S -0.74095 0.08118 -0.57587 0.15734 0.22508 63 2PX -0.03362 0.01580 -0.01417 0.03226 -0.00381 64 2PY -0.04789 -0.04923 -0.06806 -0.09220 -0.01631 65 2PZ -0.10254 0.01139 -0.03291 -0.15905 -0.09430 66 3S 4.31717 -0.05324 2.87675 1.23140 0.10935 67 3PX 0.29103 -0.05401 0.28473 -0.75094 0.05341 68 3PY -1.32877 0.07961 -0.63279 -0.25177 0.00687 69 3PZ -1.13062 0.01899 -0.96600 -0.30909 -0.10929 70 4XX -0.20178 0.06150 -0.27497 -0.33500 -0.04536 71 4YY 0.17868 -0.07849 0.15124 0.24641 -0.10103 72 4ZZ 0.04456 0.01633 0.14603 -0.02786 0.05320 73 4XY 0.02163 0.04964 0.08469 -0.19173 0.04346 74 4XZ 0.01562 0.28967 0.17941 -0.26401 -0.04066 75 4YZ 0.35878 0.06392 -0.08268 -0.12596 -0.01566 76 6 C 1S 0.06137 -0.01174 0.04593 0.03563 0.01355 77 2S 1.11250 -0.05895 0.42130 0.75065 0.16397 78 2PX 0.08442 -0.09672 0.12138 -0.13920 -0.04790 79 2PY -0.19267 -0.03717 -0.01714 -0.14709 -0.04260 80 2PZ -0.05554 -0.02756 -0.12853 -0.03038 0.01894 81 3S -3.28722 0.27240 -1.87947 -2.41329 -0.68973 82 3PX 0.13462 -0.00474 0.07867 -0.25290 -0.53174 83 3PY 1.90176 -0.24548 0.82191 1.31510 0.65571 84 3PZ -0.24021 -0.27900 -0.43348 -0.30427 -0.15587 85 4XX 0.04966 0.04143 0.06779 -0.07964 -0.39623 86 4YY 0.04216 -0.23906 0.05753 0.05160 0.44309 87 4ZZ -0.25799 0.22642 -0.15707 -0.09248 -0.05287 88 4XY -0.14019 -0.05706 -0.06729 0.13857 0.23479 89 4XZ -0.02948 0.24922 -0.02786 0.04822 0.07363 90 4YZ 0.09732 0.31318 0.02313 0.08257 0.15839 91 7 H 1S 0.10246 0.17106 0.02183 0.07255 -0.29932 92 2S 0.35135 0.01403 0.11316 0.25930 -0.12854 93 8 H 1S -0.06501 -0.06021 0.00477 -0.06816 0.18392 94 2S -0.19314 -0.05731 -0.14894 -0.13654 0.07762 95 9 H 1S 0.06471 -0.06019 -0.00478 0.06808 0.18401 96 2S 0.19291 -0.05725 0.14895 0.13649 0.07773 97 10 H 1S -0.10299 0.17104 -0.02183 -0.07239 -0.29938 98 2S -0.35141 0.01393 -0.11315 -0.25924 -0.12879 99 11 H 1S -0.16268 0.08694 0.08070 -0.22531 0.01436 100 2S 0.11874 -0.02982 0.05654 -0.19158 0.01579 101 12 H 1S -0.27746 -0.14064 -0.20208 0.33532 -0.02355 102 2S -0.09575 0.10150 -0.08055 0.12353 0.07866 103 13 H 1S 0.16325 0.08697 -0.08073 0.22528 0.01482 104 2S -0.11877 -0.02988 -0.05654 0.19156 0.01599 105 14 H 1S 0.27693 -0.14055 0.20210 -0.33529 -0.02395 106 2S 0.09613 0.10155 0.08054 -0.12357 0.07856 107 15 C 1S -0.03703 0.00989 -0.04166 0.03116 -0.03548 108 2S -0.52573 -0.30790 -0.38906 0.52915 -0.02034 109 2PX 0.22375 0.08431 0.14359 0.17717 -0.02250 110 2PY -0.00604 -0.10923 0.04921 0.01991 -0.10481 111 2PZ -0.12736 -0.02417 -0.04877 0.09055 0.06704 112 3S 0.98173 0.11621 1.25457 -2.23033 0.76871 113 3PX 0.44343 0.12952 -0.02267 0.20613 -0.08245 114 3PY 0.41232 0.07803 0.51345 -0.65169 0.02671 115 3PZ 0.71060 0.29167 0.40704 -1.33955 0.67663 116 4XX -0.07564 -0.10291 -0.06446 0.13054 -0.13331 117 4YY 0.04136 0.18618 0.10654 0.03899 -0.09546 118 4ZZ 0.14581 0.07732 -0.00357 -0.26970 0.19861 119 4XY -0.13048 -0.00555 0.13153 0.02504 0.07949 120 4XZ -0.06352 0.16150 0.00983 -0.06558 -0.01165 121 4YZ 0.25528 -0.19563 0.06900 0.02499 -0.20386 122 16 O 1S 0.01143 -0.00314 0.00829 -0.00926 0.01135 123 2S 0.29407 0.11324 0.12760 0.11086 0.20661 124 2PX -0.07258 -0.00212 -0.03404 -0.03322 -0.03915 125 2PY 0.02418 0.02614 0.02390 0.04458 0.02962 126 2PZ -0.04128 0.02456 -0.04921 -0.02650 0.01904 127 3S -0.94305 -0.20502 -0.46231 0.23504 -0.61398 128 3PX 0.41007 0.15968 0.15136 -0.13439 0.23806 129 3PY -0.15633 -0.00346 -0.15675 -0.07147 -0.15311 130 3PZ 0.09254 0.00843 0.09457 0.12351 -0.12703 131 4XX -0.03445 -0.29063 -0.11592 0.20050 -0.19986 132 4YY 0.10974 0.06330 -0.04432 -0.06559 0.06646 133 4ZZ 0.03368 0.22017 0.23672 -0.18931 0.23310 134 4XY 0.10545 -0.12772 0.02107 0.07840 0.11925 135 4XZ -0.04374 0.14177 0.03754 -0.32854 0.06183 136 4YZ -0.10164 0.09841 0.12961 0.01416 -0.22905 137 17 C 1S 0.00002 0.00641 0.00000 0.00000 0.00038 138 2S 0.00000 0.07528 0.00002 -0.00004 0.14806 139 2PX 0.00009 0.01292 -0.00001 0.00002 -0.07124 140 2PY -0.03276 0.00001 0.02118 -0.07962 0.00002 141 2PZ 0.00008 0.01000 0.00000 0.00001 -0.05451 142 3S -0.00076 -0.21159 0.00000 -0.00001 0.11340 143 3PX 0.00039 0.19690 0.00001 -0.00006 0.18876 144 3PY -0.01393 -0.00001 -0.02709 -0.03857 -0.00004 145 3PZ 0.00043 0.02175 -0.00002 -0.00002 -0.03459 146 4XX 0.00067 -0.28098 -0.00001 -0.00008 0.28380 147 4YY 0.00008 -0.11858 -0.00002 0.00000 0.05001 148 4ZZ -0.00076 0.38704 0.00003 0.00009 -0.34863 149 4XY 0.13525 0.00001 -0.11484 0.15102 0.00005 150 4XZ -0.00036 -0.10039 0.00002 0.00005 -0.08974 151 4YZ -0.12390 -0.00003 0.20513 -0.13377 0.00005 152 18 C 1S 0.03704 0.00990 0.04166 -0.03115 -0.03554 153 2S 0.52572 -0.30771 0.38917 -0.52915 -0.02058 154 2PX -0.22412 0.08425 -0.14360 -0.17717 -0.02258 155 2PY -0.00607 0.10927 0.04917 0.01989 0.10474 156 2PZ 0.12737 -0.02409 0.04877 -0.09056 0.06712 157 3S -0.98232 0.11578 -1.25471 2.23025 0.77162 158 3PX -0.44471 0.12935 0.02275 -0.20610 -0.08223 159 3PY 0.41217 -0.07766 0.51348 -0.65185 -0.02816 160 3PZ -0.71130 0.29137 -0.40709 1.33928 0.67721 161 4XX 0.07569 -0.10287 0.06448 -0.13044 -0.13339 162 4YY -0.04116 0.18604 -0.10658 -0.03898 -0.09518 163 4ZZ -0.14618 0.07738 0.00356 0.26964 0.19841 164 4XY -0.13084 0.00555 0.13157 0.02511 -0.07942 165 4XZ 0.06317 0.16146 -0.00978 0.06556 -0.01167 166 4YZ 0.25514 0.19576 0.06892 0.02484 0.20365 167 19 H 1S 0.00042 -0.19008 0.00000 -0.00006 0.21132 168 2S -0.00034 0.10748 0.00001 0.00004 -0.12135 169 20 H 1S -0.00037 0.07596 0.00001 0.00007 -0.22336 170 2S 0.00016 -0.10038 -0.00001 0.00000 -0.03599 171 21 O 1S -0.01151 -0.00314 -0.00828 0.00926 0.01136 172 2S -0.29493 0.11320 -0.12761 -0.11095 0.20671 173 2PX 0.07254 -0.00211 0.03405 0.03325 -0.03913 174 2PY 0.02421 -0.02613 0.02390 0.04458 -0.02966 175 2PZ 0.04141 0.02456 0.04921 0.02649 0.01901 176 3S 0.94646 -0.20479 0.46231 -0.23488 -0.61455 177 3PX -0.41058 0.15960 -0.15142 0.13430 0.23825 178 3PY -0.15730 0.00339 -0.15671 -0.07148 0.15330 179 3PZ -0.09309 0.00843 -0.09456 -0.12341 -0.12686 180 4XX 0.03476 -0.29060 0.11598 -0.20038 -0.19983 181 4YY -0.10967 0.06332 0.04426 0.06554 0.06647 182 4ZZ -0.03454 0.22009 -0.23671 0.18921 0.23315 183 4XY 0.10515 0.12776 0.02109 0.07839 -0.11929 184 4XZ 0.04392 0.14174 -0.03755 0.32847 0.06171 185 4YZ -0.10119 -0.09842 0.12963 0.01400 0.22898 186 22 H 1S 0.14036 0.07936 0.07392 -0.03098 0.02237 187 2S -0.33196 0.09849 -0.19715 0.38738 0.21966 188 23 H 1S -0.14033 0.07936 -0.07394 0.03096 0.02241 189 2S 0.33167 0.09866 0.19711 -0.38745 0.21954 161 162 163 164 165 V V V V V Eigenvalues -- 2.46849 2.48832 2.54473 2.57263 2.62366 1 1 C 1S 0.02338 0.00298 -0.02550 0.05146 0.02070 2 2S -0.05274 -0.06315 -0.22380 0.47926 0.10118 3 2PX -0.11870 -0.02336 0.01821 0.07138 -0.05333 4 2PY -0.07547 0.02715 0.01459 0.09933 -0.04604 5 2PZ -0.06652 -0.00720 0.02846 0.04543 -0.03703 6 3S -0.34358 -0.33590 2.55991 -2.28225 -0.47798 7 3PX -0.30215 -0.34151 1.17500 -0.89483 -0.32546 8 3PY 0.14773 -0.20466 -0.91082 0.93911 0.01514 9 3PZ -0.16199 -0.05032 0.66707 -0.36900 -0.15202 10 4XX -0.04162 -0.00991 0.11214 -0.13375 -0.13216 11 4YY 0.04077 -0.01971 0.00068 -0.17060 0.05503 12 4ZZ 0.06860 0.04423 -0.08781 0.24317 0.05588 13 4XY -0.13479 0.02813 0.04695 0.18139 -0.08148 14 4XZ -0.07851 -0.03091 0.11957 -0.23904 -0.11122 15 4YZ -0.06461 -0.28473 -0.17679 -0.02638 -0.01921 16 2 C 1S 0.02338 -0.00300 0.02551 -0.05146 0.02073 17 2S -0.05261 0.06311 0.22381 -0.47928 0.10146 18 2PX -0.11864 0.02343 -0.01824 -0.07139 -0.05330 19 2PY 0.07549 0.02701 0.01461 0.09936 0.04600 20 2PZ -0.06648 0.00725 -0.02847 -0.04544 -0.03702 21 3S -0.34321 0.33592 -2.56012 2.28225 -0.47962 22 3PX -0.30187 0.34171 -1.17525 0.89490 -0.32608 23 3PY -0.14779 -0.20429 -0.91069 0.93890 -0.01579 24 3PZ -0.16188 0.05041 -0.66719 0.36901 -0.15235 25 4XX -0.04159 0.00973 -0.11214 0.13381 -0.13221 26 4YY 0.04073 0.01987 -0.00065 0.17057 0.05491 27 4ZZ 0.06859 -0.04431 0.08780 -0.24318 0.05600 28 4XY 0.13477 0.02801 0.04699 0.18141 0.08141 29 4XZ -0.07851 0.03084 -0.11963 0.23906 -0.11136 30 4YZ 0.06455 -0.28480 -0.17677 -0.02637 0.01919 31 3 C 1S -0.03442 0.00792 -0.08499 0.00529 -0.01101 32 2S -0.16425 0.25358 -0.73190 -0.47261 -0.10702 33 2PX -0.02445 -0.01219 0.01213 0.14176 -0.09983 34 2PY -0.00268 0.04266 -0.04404 -0.11089 -0.01945 35 2PZ -0.00632 0.06053 -0.11450 0.00923 0.00652 36 3S 0.98199 -0.64986 3.52356 0.74344 0.45643 37 3PX -0.02987 0.68445 0.29220 0.37935 -0.31581 38 3PY 0.87105 -0.47851 1.63682 0.47601 0.37990 39 3PZ 0.18203 -0.28263 -0.17765 0.02978 0.17051 40 4XX 0.22272 -0.00054 0.03046 -0.01600 -0.07080 41 4YY -0.52146 -0.08638 -0.13733 0.18903 -0.07044 42 4ZZ 0.30076 0.01625 0.15978 -0.00499 0.16067 43 4XY -0.09169 0.01398 0.06915 0.16709 -0.25169 44 4XZ 0.09684 -0.00286 -0.05641 -0.01602 0.20377 45 4YZ 0.00805 -0.00273 -0.22643 0.05107 0.03136 46 4 C 1S 0.02467 -0.00743 -0.01549 0.03205 0.00732 47 2S -0.06275 -0.19361 -0.28034 0.06161 -0.18675 48 2PX 0.01170 0.02820 -0.01514 -0.03263 -0.02499 49 2PY 0.04452 -0.01456 0.06242 -0.08792 -0.02067 50 2PZ 0.13400 -0.00963 0.16742 0.02214 0.10827 51 3S -0.51022 0.85932 -0.12003 -1.05029 -0.15539 52 3PX -0.01680 -0.97878 0.16012 0.22597 0.16735 53 3PY -0.02408 0.13797 0.41585 -0.55526 0.10133 54 3PZ 0.28058 -0.14609 0.02466 0.24284 -0.00247 55 4XX 0.17616 0.04742 -0.03411 0.14683 0.10095 56 4YY 0.06737 -0.04029 0.16187 -0.25753 0.03621 57 4ZZ -0.15504 0.05315 -0.08433 0.16222 -0.05953 58 4XY 0.01237 0.38353 -0.04044 0.18727 -0.00135 59 4XZ -0.03295 -0.39933 0.08642 -0.18452 -0.08319 60 4YZ -0.09604 -0.18487 -0.30451 0.17082 -0.06237 61 5 C 1S 0.02469 0.00741 0.01550 -0.03203 0.00732 62 2S -0.06257 0.19380 0.28027 -0.06166 -0.18671 63 2PX 0.01168 -0.02820 0.01514 0.03262 -0.02501 64 2PY -0.04452 -0.01454 0.06243 -0.08794 0.02068 65 2PZ 0.13405 0.00948 -0.16739 -0.02205 0.10824 66 3S -0.51153 -0.85891 0.12000 1.04995 -0.15543 67 3PX -0.01618 0.97886 -0.16006 -0.22601 0.16755 68 3PY 0.02438 0.13784 0.41589 -0.55526 -0.10119 69 3PZ 0.28090 0.14581 -0.02463 -0.24268 -0.00253 70 4XX 0.17620 -0.04750 0.03410 -0.14667 0.10091 71 4YY 0.06734 0.04011 -0.16181 0.25755 0.03619 72 4ZZ -0.15507 -0.05300 0.08432 -0.16234 -0.05947 73 4XY -0.01216 0.38358 -0.04048 0.18733 0.00132 74 4XZ -0.03271 0.39930 -0.08649 0.18454 -0.08316 75 4YZ 0.09593 -0.18500 -0.30452 0.17090 0.06227 76 6 C 1S -0.03445 -0.00789 0.08498 -0.00530 -0.01100 77 2S -0.16471 -0.25335 0.73176 0.47254 -0.10712 78 2PX -0.02440 0.01214 -0.01218 -0.14178 -0.09978 79 2PY 0.00276 0.04263 -0.04400 -0.11086 0.01952 80 2PZ -0.00635 -0.06054 0.11450 -0.00919 0.00654 81 3S 0.98338 0.64865 -3.52340 -0.74344 0.45602 82 3PX -0.03032 -0.68502 -0.29214 -0.37937 -0.31572 83 3PY -0.87195 -0.47749 1.63655 0.47574 -0.37979 84 3PZ 0.18218 0.28243 0.17772 -0.02942 0.17037 85 4XX 0.22272 0.00013 -0.03035 0.01606 -0.07076 86 4YY -0.52140 0.08700 0.13720 -0.18925 -0.07040 87 4ZZ 0.30082 -0.01649 -0.15978 0.00519 0.16063 88 4XY 0.09161 0.01418 0.06919 0.16710 0.25156 89 4XZ 0.09686 0.00285 0.05637 0.01608 0.20374 90 4YZ -0.00812 -0.00258 -0.22640 0.05093 -0.03139 91 7 H 1S 0.36936 0.01534 0.06890 -0.06003 0.05969 92 2S 0.16402 -0.07599 0.27305 0.07345 0.11054 93 8 H 1S -0.08816 0.03070 -0.00276 -0.14216 0.00548 94 2S -0.08845 0.01452 -0.40840 0.38261 -0.10186 95 9 H 1S -0.08820 -0.03051 0.00275 0.14211 0.00540 96 2S -0.08848 -0.01442 0.40835 -0.38262 -0.10160 97 10 H 1S 0.36938 -0.01577 -0.06880 0.06018 0.05967 98 2S 0.16418 0.07578 -0.27298 -0.07334 0.11058 99 11 H 1S -0.05163 0.52790 -0.03194 0.07499 -0.03514 100 2S 0.00471 0.12737 -0.18875 -0.09622 0.10716 101 12 H 1S -0.01943 -0.35320 0.08943 -0.13710 -0.02749 102 2S 0.04326 -0.08439 -0.07958 0.24125 0.01539 103 13 H 1S -0.05197 -0.52785 0.03192 -0.07501 -0.03521 104 2S 0.00462 -0.12737 0.18877 0.09623 0.10712 105 14 H 1S -0.01924 0.35320 -0.08941 0.13707 -0.02750 106 2S 0.04333 0.08444 0.07956 -0.24125 0.01550 107 15 C 1S 0.00671 -0.04663 0.04934 0.07496 -0.00428 108 2S 0.11688 0.03257 0.56494 0.80655 0.19329 109 2PX 0.12836 0.05874 0.25434 0.01791 -0.12138 110 2PY 0.06792 0.09583 -0.04500 -0.14475 0.07497 111 2PZ 0.01232 0.04827 0.05094 0.05642 0.03446 112 3S -0.27618 1.28239 -2.76035 -3.47927 -0.30549 113 3PX 0.03613 0.55751 0.72266 0.51451 -0.44622 114 3PY -0.16467 1.07893 -0.54576 -1.34930 -0.29557 115 3PZ -0.24861 0.01854 -0.97047 -0.41821 -0.38713 116 4XX -0.08662 0.02794 -0.15599 0.12735 -0.08218 117 4YY -0.04356 0.29123 -0.17645 -0.41333 -0.03707 118 4ZZ 0.13793 -0.42536 0.27414 0.16966 0.06228 119 4XY 0.00935 0.05262 0.24239 0.13287 -0.04092 120 4XZ 0.12814 0.00927 0.40167 0.11672 -0.38792 121 4YZ 0.09334 0.17661 0.12102 -0.28963 -0.02030 122 16 O 1S 0.00419 0.00816 -0.00139 0.01999 -0.03892 123 2S 0.13388 0.16907 0.26851 0.04562 -0.69686 124 2PX -0.02240 0.00441 -0.07589 0.01554 -0.02731 125 2PY 0.01836 0.05621 0.05673 -0.05221 -0.08662 126 2PZ 0.01404 -0.04616 -0.01587 -0.02958 -0.04792 127 3S -0.36130 -0.57157 -0.27999 -0.18070 2.21921 128 3PX 0.04594 0.10967 0.04198 -0.21221 -0.16001 129 3PY -0.17023 -0.26966 -0.29082 -0.02403 0.99655 130 3PZ -0.13245 0.20652 -0.00146 -0.00903 0.17244 131 4XX 0.03203 0.12921 -0.06826 -0.10661 -0.15116 132 4YY -0.02027 -0.05088 -0.19667 -0.11851 0.45081 133 4ZZ 0.00345 -0.00923 0.21825 0.28687 -0.45810 134 4XY 0.22293 0.09971 0.27970 -0.13020 -0.02796 135 4XZ -0.02459 -0.22124 0.01155 -0.08749 -0.00209 136 4YZ -0.30482 0.10956 -0.05173 0.01923 0.18753 137 17 C 1S -0.02162 0.00001 0.00000 0.00001 0.05608 138 2S -0.04073 0.00008 -0.00004 -0.00006 -0.48768 139 2PX -0.05179 -0.00002 0.00002 0.00003 0.36434 140 2PY 0.00000 -0.04609 -0.08022 -0.13239 0.00001 141 2PZ -0.08197 0.00000 0.00001 0.00003 0.34495 142 3S 0.66333 -0.00016 -0.00006 -0.00013 -1.60192 143 3PX -0.35057 0.00019 -0.00001 0.00002 0.61608 144 3PY 0.00002 0.00887 -0.12111 -0.30593 -0.00001 145 3PZ 0.02434 -0.00003 0.00003 0.00001 0.44321 146 4XX 0.56382 -0.00005 0.00003 -0.00001 -0.07533 147 4YY 0.00273 0.00002 0.00000 -0.00004 0.19151 148 4ZZ -0.57945 0.00002 -0.00001 0.00007 0.01551 149 4XY -0.00003 -0.00770 0.22835 0.08652 0.00000 150 4XZ 0.04303 -0.00004 -0.00001 -0.00002 -0.48396 151 4YZ 0.00000 -0.02548 0.06422 0.39520 0.00000 152 18 C 1S 0.00675 0.04660 -0.04933 -0.07496 -0.00428 153 2S 0.11698 -0.03269 -0.56483 -0.80663 0.19347 154 2PX 0.12841 -0.05882 -0.25439 -0.01794 -0.12134 155 2PY -0.06787 0.09596 -0.04503 -0.14477 -0.07497 156 2PZ 0.01228 -0.04821 -0.05095 -0.05645 0.03449 157 3S -0.27764 -1.28140 2.76026 3.47946 -0.30551 158 3PX 0.03604 -0.55764 -0.72272 -0.51475 -0.44581 159 3PY 0.16558 1.07891 -0.54584 -1.34924 0.29556 160 3PZ -0.24862 -0.01773 0.97028 0.41797 -0.38694 161 4XX -0.08663 -0.02796 0.15598 -0.12731 -0.08219 162 4YY -0.04376 -0.29133 0.17641 0.41338 -0.03703 163 4ZZ 0.13819 0.42546 -0.27407 -0.16971 0.06226 164 4XY -0.00940 0.05255 0.24249 0.13290 0.04084 165 4XZ 0.12817 -0.00936 -0.40166 -0.11681 -0.38780 166 4YZ -0.09328 0.17671 0.12102 -0.28957 0.02027 167 19 H 1S 0.23069 0.00002 0.00001 -0.00001 0.09726 168 2S -0.25928 0.00003 -0.00001 0.00001 -0.00916 169 20 H 1S -0.27362 -0.00001 0.00000 0.00001 0.03648 170 2S 0.17985 -0.00008 0.00002 0.00001 0.01249 171 21 O 1S 0.00419 -0.00815 0.00138 -0.02000 -0.03892 172 2S 0.13388 -0.16898 -0.26864 -0.04576 -0.69667 173 2PX -0.02243 -0.00443 0.07591 -0.01554 -0.02734 174 2PY -0.01834 0.05619 0.05674 -0.05220 0.08660 175 2PZ 0.01404 0.04618 0.01587 0.02956 -0.04792 176 3S -0.36116 0.57129 0.28036 0.18113 2.21871 177 3PX 0.04594 -0.10951 -0.04208 0.21217 -0.15988 178 3PY 0.17016 -0.26962 -0.29092 -0.02422 -0.99639 179 3PZ -0.13252 -0.20657 0.00144 0.00907 0.17235 180 4XX 0.03191 -0.12936 0.06831 0.10663 -0.15119 181 4YY -0.02034 0.05092 0.19669 0.11857 0.45077 182 4ZZ 0.00360 0.00941 -0.21837 -0.28697 -0.45804 183 4XY -0.22293 0.09971 0.27969 -0.13021 0.02788 184 4XZ -0.02450 0.22130 -0.01153 0.08748 -0.00212 185 4YZ 0.30487 0.10957 -0.05167 0.01923 -0.18741 186 22 H 1S -0.13097 -0.06913 0.12969 -0.21251 -0.09716 187 2S -0.03094 -0.00493 0.07914 0.08412 -0.08654 188 23 H 1S -0.13095 0.06921 -0.12974 0.21247 -0.09720 189 2S -0.03097 0.00511 -0.07915 -0.08415 -0.08660 166 167 168 169 170 V V V V V Eigenvalues -- 2.66995 2.67635 2.69538 2.70678 2.72702 1 1 C 1S -0.06718 0.02039 -0.03336 -0.03452 0.02420 2 2S -0.28389 0.07909 -0.44046 -0.14478 0.15379 3 2PX 0.04409 -0.05850 -0.06994 0.12288 -0.05351 4 2PY -0.10869 -0.03707 -0.11863 0.10633 -0.07851 5 2PZ 0.02175 -0.03168 -0.02381 0.07037 -0.03738 6 3S 3.63332 -0.52124 2.27189 0.77232 -2.24278 7 3PX 1.51052 -0.30674 0.78971 0.39786 -1.05512 8 3PY -1.17838 -0.06944 -1.13204 0.15515 0.76314 9 3PZ 0.79779 -0.10680 0.44232 0.25342 -0.62872 10 4XX 0.19238 -0.07481 -0.00050 0.15089 0.03630 11 4YY 0.18270 0.05566 0.23877 -0.02543 0.11982 12 4ZZ -0.39219 0.00599 -0.08292 -0.07523 -0.11923 13 4XY -0.00194 -0.06374 -0.21694 0.21018 0.15289 14 4XZ 0.23696 -0.16415 0.18983 0.26703 -0.22645 15 4YZ -0.19738 -0.04167 -0.07737 0.13189 -0.11091 16 2 C 1S 0.06708 0.02070 0.03335 -0.03459 -0.02416 17 2S 0.28347 0.08027 0.44047 -0.14491 -0.15361 18 2PX -0.04383 -0.05873 0.06995 0.12295 0.05335 19 2PY -0.10887 0.03657 -0.11863 -0.10615 -0.07837 20 2PZ -0.02160 -0.03179 0.02383 0.07043 0.03728 21 3S -3.63076 -0.53766 -2.27172 0.77648 2.24186 22 3PX -1.50915 -0.31354 -0.78978 0.39938 1.05471 23 3PY -1.17847 0.06424 -1.13198 -0.15364 0.76313 24 3PZ -0.79731 -0.11038 -0.44233 0.25431 0.62845 25 4XX -0.19202 -0.07566 0.00048 0.15062 -0.03641 26 4YY -0.18292 0.05480 -0.23876 -0.02508 -0.11982 27 4ZZ 0.39213 0.00781 0.08293 -0.07536 0.11929 28 4XY -0.00225 0.06378 -0.21698 -0.21005 0.15312 29 4XZ -0.23619 -0.16521 -0.18981 0.26740 0.22613 30 4YZ -0.19758 0.04083 -0.07738 -0.13206 -0.11077 31 3 C 1S -0.03665 -0.00816 -0.00363 -0.00262 0.06072 32 2S -0.63084 -0.06777 0.26598 -0.07177 0.88281 33 2PX -0.18126 0.04745 -0.02077 0.17782 0.01714 34 2PY -0.06956 -0.00988 0.08851 -0.02247 0.12374 35 2PZ -0.05344 -0.23736 -0.07760 0.04830 0.09137 36 3S 2.32970 0.39392 0.24798 0.07006 -3.16102 37 3PX -0.37827 0.06533 -0.13762 0.72625 -0.04683 38 3PY 1.36906 0.24319 -0.02790 0.01770 -1.78380 39 3PZ -0.30113 -0.88270 0.14371 0.23493 -0.24386 40 4XX -0.04665 0.47119 -0.01102 -0.23976 -0.28834 41 4YY 0.12272 -0.01994 -0.16393 -0.04642 -0.04525 42 4ZZ 0.08744 -0.43589 0.04081 0.30572 0.12709 43 4XY -0.09440 -0.00761 -0.22395 0.38653 0.08137 44 4XZ 0.31371 -0.22053 -0.11255 -0.46644 0.12580 45 4YZ -0.15847 -0.45800 -0.01606 0.05877 -0.16055 46 4 C 1S 0.01210 -0.04872 -0.00193 0.01523 0.02353 47 2S -0.16434 -0.20592 -0.29191 0.00788 0.03421 48 2PX 0.01589 -0.04133 0.00369 -0.03816 -0.00550 49 2PY -0.02004 -0.09685 -0.07621 0.02346 -0.17173 50 2PZ 0.10834 -0.11098 0.02940 0.07898 -0.11995 51 3S -0.58003 0.87194 0.47505 -0.33734 0.53536 52 3PX -0.14076 0.12849 0.01557 0.17194 -0.00782 53 3PY -0.22740 -0.10123 0.10475 0.08226 -0.35222 54 3PZ 0.03391 -0.60988 -0.21879 0.13347 -0.46547 55 4XX 0.10747 -0.29442 0.20250 0.11774 0.32032 56 4YY -0.07585 -0.13177 -0.29278 0.02596 -0.55237 57 4ZZ 0.06238 0.40463 0.17725 -0.12086 0.27983 58 4XY -0.02559 -0.01186 -0.00467 -0.04781 -0.02510 59 4XZ 0.18898 -0.01332 -0.17769 -0.07239 0.07718 60 4YZ -0.04344 0.24987 -0.22877 -0.09683 -0.22468 61 5 C 1S -0.01186 -0.04879 0.00192 0.01520 -0.02355 62 2S 0.16537 -0.20525 0.29192 0.00784 -0.03426 63 2PX -0.01569 -0.04139 -0.00370 -0.03815 0.00553 64 2PY -0.02050 0.09672 -0.07621 -0.02365 -0.17171 65 2PZ -0.10782 -0.11144 -0.02943 0.07909 0.11985 66 3S 0.57584 0.87496 -0.47489 -0.33796 -0.53494 67 3PX 0.14008 0.12914 -0.01562 0.17190 0.00759 68 3PY -0.22789 0.09985 0.10478 -0.08265 -0.35215 69 3PZ -0.03098 -0.61002 0.21873 0.13398 0.46528 70 4XX -0.10606 -0.29490 -0.20254 0.11732 -0.32047 71 4YY 0.07649 -0.13129 0.29278 0.02655 0.55237 72 4ZZ -0.06433 0.40420 -0.17723 -0.12112 -0.27969 73 4XY -0.02561 0.01177 -0.00461 0.04774 -0.02503 74 4XZ -0.18894 -0.01425 0.17775 -0.07244 -0.07715 75 4YZ -0.04220 -0.24997 -0.22879 0.09644 -0.22475 76 6 C 1S 0.03669 -0.00800 0.00364 -0.00269 -0.06072 77 2S 0.63124 -0.06470 -0.26595 -0.07291 -0.88273 78 2PX 0.18106 0.04835 0.02078 0.17778 -0.01728 79 2PY -0.06964 0.00952 0.08849 0.02260 0.12373 80 2PZ 0.05457 -0.23713 0.07759 0.04812 -0.09145 81 3S -2.33162 0.38347 -0.24820 0.07430 3.16125 82 3PX 0.37806 0.06718 0.13777 0.72626 0.04597 83 3PY 1.37024 -0.23680 -0.02781 -0.02008 -1.78393 84 3PZ 0.30540 -0.88119 -0.14388 0.23515 0.24344 85 4XX 0.04439 0.47136 0.01101 -0.23940 0.28877 86 4YY -0.12263 -0.02064 0.16402 -0.04618 0.04523 87 4ZZ -0.08537 -0.43616 -0.04086 0.30542 -0.12752 88 4XY -0.09440 0.00716 -0.22410 -0.38634 0.08178 89 4XZ -0.31273 -0.22198 0.11251 -0.46650 -0.12532 90 4YZ -0.16064 0.45729 -0.01597 -0.05895 -0.16046 91 7 H 1S -0.00611 0.02217 0.05814 0.01599 -0.03645 92 2S 0.29126 0.07499 -0.19377 0.00432 -0.45411 93 8 H 1S 0.10580 0.02642 0.10760 -0.00137 -0.01064 94 2S -0.52835 -0.07447 -0.40688 0.09180 0.36776 95 9 H 1S -0.10592 0.02594 -0.10761 -0.00132 0.01062 96 2S 0.52871 -0.07211 0.40687 0.09124 -0.36787 97 10 H 1S 0.00601 0.02222 -0.05814 0.01597 0.03647 98 2S -0.29163 0.07364 0.19376 0.00487 0.45412 99 11 H 1S -0.03526 0.05087 0.19337 0.01048 0.09990 100 2S 0.03603 0.13646 -0.08427 0.12391 0.00094 101 12 H 1S 0.06032 0.01840 0.05619 -0.06086 0.19246 102 2S -0.13381 0.00984 -0.00660 -0.05157 -0.06482 103 13 H 1S 0.03500 0.05108 -0.19334 0.01034 -0.09992 104 2S -0.03670 0.13625 0.08423 0.12394 -0.00107 105 14 H 1S -0.06040 0.01814 -0.05620 -0.06112 -0.19238 106 2S 0.13377 0.01042 0.00661 -0.05150 0.06486 107 15 C 1S -0.03034 0.04435 0.03648 0.04843 -0.01606 108 2S 0.06096 0.16488 0.23047 0.08981 -0.16147 109 2PX 0.15578 0.01207 -0.02693 -0.04938 -0.21519 110 2PY 0.02069 0.10864 -0.14642 0.11499 0.00786 111 2PZ 0.05170 -0.04769 0.08634 -0.09516 -0.00786 112 3S -0.08961 -1.11752 -1.30722 -0.99052 1.29863 113 3PX 0.20536 0.14918 -0.55120 0.02065 -0.34799 114 3PY -0.16243 0.08505 -0.87156 0.01487 0.33346 115 3PZ -0.05296 -0.57109 -0.82587 -0.28680 0.72653 116 4XX 0.06231 -0.24786 0.15318 -0.42238 -0.17322 117 4YY 0.19604 0.12635 -0.52049 0.15789 0.03189 118 4ZZ -0.32063 0.12843 0.32570 0.31077 0.15725 119 4XY -0.08789 -0.13438 -0.35712 -0.10067 0.19184 120 4XZ 0.00529 0.16548 -0.11014 0.09420 -0.18269 121 4YZ -0.41465 0.17459 0.06075 0.04519 -0.03910 122 16 O 1S 0.02059 -0.02187 0.01342 -0.02888 -0.03002 123 2S 0.20572 -0.35593 -0.04588 -0.35221 -0.26846 124 2PX -0.01426 0.03425 0.03793 -0.01186 -0.01589 125 2PY 0.00168 -0.01688 -0.02571 -0.02892 -0.00295 126 2PZ -0.01218 0.00144 0.00104 0.01688 0.01430 127 3S -0.62984 1.21673 0.22680 1.28687 0.74771 128 3PX 0.14249 -0.28503 -0.31829 -0.10449 0.12075 129 3PY -0.12961 0.36323 -0.01158 0.53171 0.36794 130 3PZ 0.09143 0.01724 -0.07736 -0.07965 -0.00897 131 4XX -0.20117 -0.02782 0.06517 -0.10472 -0.03366 132 4YY 0.09393 0.08145 -0.01382 0.09051 0.10425 133 4ZZ 0.21460 -0.16977 -0.01507 -0.09762 -0.16266 134 4XY -0.19430 -0.02473 -0.16795 -0.05409 0.12660 135 4XZ -0.20042 0.04534 -0.17670 0.28318 0.29588 136 4YZ 0.01595 -0.02874 -0.16281 -0.01992 0.14223 137 17 C 1S -0.00004 0.01391 -0.00001 0.02799 -0.00002 138 2S -0.00001 0.01960 0.00006 -0.11709 0.00008 139 2PX -0.00021 0.07472 -0.00004 0.15393 -0.00010 140 2PY -0.17232 -0.00047 -0.20922 0.00020 0.37555 141 2PZ -0.00024 0.08476 -0.00005 0.13329 -0.00007 142 3S 0.00173 -0.68588 0.00016 -0.97424 0.00070 143 3PX -0.00092 0.37081 -0.00006 0.27841 -0.00019 144 3PY -0.08939 -0.00028 -0.26007 0.00023 0.38131 145 3PZ -0.00054 0.21000 -0.00006 0.32628 -0.00018 146 4XX -0.00021 0.09077 -0.00001 0.13788 -0.00010 147 4YY -0.00012 0.03159 -0.00003 -0.09835 0.00013 148 4ZZ 0.00040 -0.15168 0.00002 0.01997 -0.00006 149 4XY -0.06899 -0.00013 0.19420 -0.00020 -0.28594 150 4XZ 0.00053 -0.20861 0.00006 -0.24235 0.00013 151 4YZ 0.24990 0.00066 0.14903 -0.00017 -0.30099 152 18 C 1S 0.03013 0.04449 -0.03648 0.04846 0.01602 153 2S -0.06178 0.16454 -0.23055 0.09003 0.16134 154 2PX -0.15582 0.01136 0.02695 -0.04912 0.21525 155 2PY 0.02119 -0.10856 -0.14636 -0.11493 0.00794 156 2PZ -0.05152 -0.04799 -0.08637 -0.09518 0.00792 157 3S 0.09500 -1.11748 1.30725 -0.99262 -1.29792 158 3PX -0.20602 0.14806 0.55136 0.02102 0.34798 159 3PY -0.16212 -0.08576 -0.87175 -0.01425 0.33355 160 3PZ 0.05578 -0.57118 0.82590 -0.28785 -0.72637 161 4XX -0.06117 -0.24821 -0.15318 -0.42203 0.17372 162 4YY -0.19656 0.12543 0.52054 0.15760 -0.03206 163 4ZZ 0.31996 0.12995 -0.32572 0.31061 -0.15764 164 4XY -0.08849 0.13391 -0.35717 0.10066 0.19170 165 4XZ -0.00604 0.16544 0.11021 0.09437 0.18261 166 4YZ -0.41393 -0.17664 0.06091 -0.04526 -0.03909 167 19 H 1S -0.00032 0.12831 -0.00001 0.03454 -0.00002 168 2S 0.00017 -0.06823 0.00000 -0.00370 -0.00001 169 20 H 1S 0.00017 -0.07022 0.00000 -0.05072 0.00003 170 2S -0.00003 0.00944 -0.00001 0.10155 -0.00006 171 21 O 1S -0.02048 -0.02198 -0.01342 -0.02884 0.03005 172 2S -0.20394 -0.35700 0.04605 -0.35193 0.26884 173 2PX 0.01410 0.03431 -0.03793 -0.01183 0.01593 174 2PY 0.00158 0.01688 -0.02572 0.02890 -0.00298 175 2PZ 0.01218 0.00150 -0.00104 0.01686 -0.01432 176 3S 0.62376 1.22022 -0.22734 1.28613 -0.74911 177 3PX -0.14114 -0.28580 0.31835 -0.10477 -0.12080 178 3PY -0.12772 -0.36393 -0.01139 -0.53121 0.36860 179 3PZ -0.09156 0.01675 0.07732 -0.07973 0.00903 180 4XX 0.20135 -0.02683 -0.06517 -0.10452 0.03385 181 4YY -0.09441 0.08098 0.01376 0.09026 -0.10443 182 4ZZ -0.21372 -0.17088 0.01515 -0.09748 0.16276 183 4XY -0.19444 0.02375 -0.16796 0.05412 0.12665 184 4XZ 0.20021 0.04637 0.17668 0.28287 -0.29619 185 4YZ 0.01585 0.02881 -0.16278 0.02006 0.14222 186 22 H 1S -0.22138 -0.11424 0.21246 -0.08643 0.01088 187 2S 0.15663 -0.11370 0.25541 0.06436 -0.18713 188 23 H 1S 0.22194 -0.11311 -0.21241 -0.08645 -0.01079 189 2S -0.15603 -0.11438 -0.25538 0.06464 0.18701 171 172 173 174 175 V V V V V Eigenvalues -- 2.77723 2.82123 2.82557 2.86894 2.89872 1 1 C 1S -0.04945 0.01389 -0.00197 -0.02405 -0.00141 2 2S 0.07086 0.03613 -0.08367 -0.15053 0.15448 3 2PX -0.01684 -0.03667 0.01765 0.09164 -0.07611 4 2PY -0.48093 -0.01549 0.08969 0.09662 -0.47274 5 2PZ -0.00732 -0.02677 -0.00429 0.07162 -0.03193 6 3S 1.80116 -0.30634 0.34626 2.65382 1.31924 7 3PX 0.13414 -0.16589 0.40861 1.09511 -0.12740 8 3PY -1.13722 -0.04342 0.02625 -1.05931 -1.48188 9 3PZ 0.00347 -0.05043 0.00354 0.59615 -0.07349 10 4XX -0.35353 -0.07329 0.08805 0.08537 -0.47601 11 4YY 0.75109 0.03845 -0.13469 -0.15194 0.76579 12 4ZZ -0.35564 0.04122 0.04318 0.02669 -0.15285 13 4XY -0.21194 -0.02830 -0.03177 -0.40496 -0.03794 14 4XZ 0.08601 -0.06927 0.06207 0.17000 -0.25260 15 4YZ -0.03210 -0.01052 0.10078 -0.21998 -0.03538 16 2 C 1S 0.04943 0.01389 0.00198 0.02405 0.00142 17 2S -0.07096 0.03620 0.08372 0.15054 -0.15446 18 2PX 0.01684 -0.03670 -0.01767 -0.09161 0.07604 19 2PY -0.48100 0.01558 0.08971 0.09663 -0.47275 20 2PZ 0.00734 -0.02680 0.00427 -0.07160 0.03191 21 3S -1.80074 -0.30690 -0.34651 -2.65379 -1.31937 22 3PX -0.13404 -0.16609 -0.40872 -1.09523 0.12717 23 3PY -1.13725 0.04326 0.02635 -1.05919 -1.48186 24 3PZ -0.00338 -0.05069 -0.00361 -0.59619 0.07339 25 4XX 0.35356 -0.07337 -0.08813 -0.08543 0.47598 26 4YY -0.75104 0.03858 0.13471 0.15203 -0.76578 27 4ZZ 0.35560 0.04118 -0.04314 -0.02671 0.15285 28 4XY -0.21221 0.02825 -0.03171 -0.40493 -0.03812 29 4XZ -0.08588 -0.06933 -0.06213 -0.17002 0.25258 30 4YZ -0.03222 0.01040 0.10082 -0.21996 -0.03544 31 3 C 1S 0.03066 -0.00169 -0.01384 -0.06444 -0.04130 32 2S -0.02850 -0.13168 -0.12842 -1.31199 -0.47902 33 2PX -0.00347 -0.05399 0.07435 0.06117 0.17204 34 2PY -0.04053 -0.02373 0.00463 -0.15593 -0.05533 35 2PZ -0.04817 0.00150 -0.20763 -0.06684 0.00118 36 3S -0.19199 0.36229 0.68517 4.58718 1.96853 37 3PX 0.22356 -0.07757 0.38393 0.52585 1.14160 38 3PY -0.04955 0.15140 0.27247 2.35247 0.95746 39 3PZ -0.20158 -0.08298 -0.99100 0.32152 0.58739 40 4XX 0.14154 0.04404 0.38583 0.03803 0.00006 41 4YY 0.23759 0.05182 -0.01550 0.28467 -0.19128 42 4ZZ -0.33114 -0.03631 -0.33927 0.07009 0.27043 43 4XY 0.06552 -0.11322 0.10723 -0.05900 0.39093 44 4XZ 0.05405 0.09917 -0.30365 -0.08638 -0.25971 45 4YZ -0.00908 -0.02855 -0.36169 0.01932 0.15865 46 4 C 1S -0.01293 -0.00544 -0.00852 0.01134 0.01365 47 2S -0.03637 -0.02934 -0.03348 -0.05894 0.00509 48 2PX -0.00395 -0.00829 -0.00815 0.01326 -0.00951 49 2PY -0.07371 -0.00972 -0.13885 0.03078 0.07326 50 2PZ -0.07881 0.00228 -0.10426 0.19082 0.14109 51 3S 0.30645 0.04345 0.14009 -1.58708 -0.98916 52 3PX -0.13035 0.04543 -0.10302 0.04855 -0.00851 53 3PY -0.22476 -0.00298 -0.61920 0.07959 0.25264 54 3PZ -0.20547 -0.00896 -0.58526 0.56391 0.51319 55 4XX -0.04240 0.00235 -0.07702 0.01200 0.06885 56 4YY -0.19972 -0.01412 -0.42817 0.12986 0.17736 57 4ZZ 0.20635 0.00288 0.49010 -0.10418 -0.22479 58 4XY 0.03136 0.01531 0.00306 0.06490 0.01392 59 4XZ 0.09212 -0.01859 0.00462 -0.14004 -0.00617 60 4YZ 0.24627 0.01877 0.20314 0.04964 -0.15705 61 5 C 1S 0.01294 -0.00544 0.00852 -0.01134 -0.01365 62 2S 0.03636 -0.02933 0.03350 0.05892 -0.00510 63 2PX 0.00392 -0.00830 0.00813 -0.01326 0.00952 64 2PY -0.07373 0.00982 -0.13886 0.03079 0.07327 65 2PZ 0.07886 0.00215 0.10425 -0.19082 -0.14109 66 3S -0.30667 0.04403 -0.14015 1.58717 0.98924 67 3PX 0.13044 0.04537 0.10295 -0.04857 0.00853 68 3PY -0.22484 0.00341 -0.61925 0.07966 0.25270 69 3PZ 0.20554 -0.00948 0.58528 -0.56394 -0.51319 70 4XX 0.04249 0.00229 0.07704 -0.01200 -0.06887 71 4YY 0.19972 -0.01441 0.42815 -0.12987 -0.17735 72 4ZZ -0.20641 0.00321 -0.49011 0.10421 0.22479 73 4XY 0.03143 -0.01528 0.00310 0.06487 0.01390 74 4XZ -0.09215 -0.01852 -0.00460 0.14008 0.00617 75 4YZ 0.24637 -0.01891 0.20320 0.04959 -0.15710 76 6 C 1S -0.03066 -0.00167 0.01385 0.06444 0.04131 77 2S 0.02845 -0.13139 0.12829 1.31199 0.47895 78 2PX 0.00357 -0.05395 -0.07451 -0.06117 -0.17212 79 2PY -0.04053 0.02371 0.00467 -0.15594 -0.05529 80 2PZ 0.04818 0.00142 0.20771 0.06682 -0.00114 81 3S 0.19199 0.36117 -0.68526 -4.58759 -1.96877 82 3PX -0.22322 -0.07739 -0.38421 -0.52570 -1.14172 83 3PY -0.04952 -0.15082 0.27240 2.35255 0.95758 84 3PZ 0.20172 -0.08370 0.99113 -0.32145 -0.58738 85 4XX -0.14170 0.04427 -0.38590 -0.03800 -0.00001 86 4YY -0.23762 0.05173 0.01562 -0.28469 0.19125 87 4ZZ 0.33137 -0.03655 0.33919 -0.07009 -0.27047 88 4XY 0.06534 0.11306 0.10741 -0.05911 0.39097 89 4XZ -0.05432 0.09900 0.30385 0.08630 0.25981 90 4YZ -0.00916 0.02876 -0.36178 0.01934 0.15867 91 7 H 1S -0.10321 -0.03338 0.00205 -0.09074 0.08791 92 2S -0.02372 0.06653 0.03382 0.52779 0.10202 93 8 H 1S 0.11143 0.02330 -0.00331 0.17038 -0.11862 94 2S -0.18273 -0.02923 -0.08063 -0.46225 -0.13673 95 9 H 1S -0.11142 0.02324 0.00334 -0.17038 0.11863 96 2S 0.18279 -0.02913 0.08060 0.46224 0.13671 97 10 H 1S 0.10320 -0.03335 -0.00210 0.09078 -0.08792 98 2S 0.02371 0.06640 -0.03380 -0.52778 -0.10200 99 11 H 1S -0.01847 -0.01390 -0.00403 -0.00716 -0.01280 100 2S 0.08606 0.02580 -0.02443 -0.13744 -0.09316 101 12 H 1S -0.02304 0.01566 -0.03879 -0.13683 -0.02036 102 2S 0.03306 -0.04675 -0.01110 -0.04021 -0.01837 103 13 H 1S 0.01847 -0.01392 0.00402 0.00717 0.01280 104 2S -0.08598 0.02584 0.02441 0.13743 0.09314 105 14 H 1S 0.02300 0.01569 0.03881 0.13681 0.02036 106 2S -0.03308 -0.04671 0.01108 0.04023 0.01835 107 15 C 1S 0.00115 0.01442 0.01706 0.09342 0.05327 108 2S 0.00822 0.01135 0.09025 0.81018 0.53247 109 2PX -0.05070 -0.16179 0.17830 0.02482 0.05869 110 2PY -0.00688 0.10219 0.07401 -0.09564 0.04213 111 2PZ 0.00725 -0.02296 -0.02252 0.01174 -0.02195 112 3S -0.06311 -0.42250 -0.64131 -5.27048 -3.00394 113 3PX 0.03146 -0.18648 0.68699 0.07556 0.17230 114 3PY 0.21933 0.05618 0.41261 -1.40466 -0.61901 115 3PZ -0.35792 -0.18597 -0.43460 -1.88302 -1.26001 116 4XX 0.14997 -0.06984 -0.24347 -0.04470 -0.23004 117 4YY -0.13193 -0.04903 0.32106 -0.19225 0.15802 118 4ZZ -0.07460 0.11929 -0.02968 0.12170 -0.03352 119 4XY 0.33038 0.24864 -0.28915 0.05706 -0.27315 120 4XZ 0.00212 -0.12264 0.36513 -0.04360 0.16056 121 4YZ 0.14484 0.08283 0.07545 -0.12292 -0.05901 122 16 O 1S -0.00294 -0.05272 -0.00061 -0.03024 -0.00069 123 2S 0.01299 -0.45211 -0.03800 -0.67186 -0.23836 124 2PX 0.01612 -0.01811 0.01341 0.01251 0.00086 125 2PY 0.02383 0.04846 -0.00308 -0.00253 -0.03730 126 2PZ -0.00515 -0.00328 0.00391 -0.01989 -0.00278 127 3S 0.02643 1.71990 0.10073 2.37530 0.87426 128 3PX -0.22128 0.05251 0.12810 -0.32856 -0.21174 129 3PY -0.20698 0.45949 0.09333 0.80239 0.35728 130 3PZ -0.05182 0.19723 0.15724 0.26020 0.05430 131 4XX 0.24368 0.18003 -0.19480 -0.05721 -0.10545 132 4YY -0.21872 -0.29573 0.15950 0.29266 0.16556 133 4ZZ -0.06643 -0.10873 0.03454 -0.21706 0.00857 134 4XY 0.11302 0.36962 0.05408 0.22035 -0.10452 135 4XZ 0.00312 0.48253 -0.03304 0.12314 -0.00111 136 4YZ 0.02821 0.33766 0.02076 0.31098 0.01851 137 17 C 1S 0.00002 0.06177 0.00002 -0.00002 0.00000 138 2S -0.00006 -0.24424 -0.00010 0.00009 -0.00001 139 2PX 0.00007 0.23324 0.00009 -0.00006 0.00001 140 2PY -0.06177 0.00010 0.10945 0.69020 0.14497 141 2PZ 0.00007 0.23939 0.00009 -0.00003 0.00002 142 3S -0.00049 -1.66199 -0.00053 0.00047 -0.00009 143 3PX 0.00013 0.16918 0.00006 -0.00005 0.00000 144 3PY -0.15488 0.00005 0.17756 0.52317 0.07811 145 3PZ 0.00011 0.15886 0.00004 -0.00004 0.00000 146 4XX 0.00008 0.50395 0.00015 -0.00012 0.00003 147 4YY -0.00010 -0.86575 -0.00026 0.00023 -0.00004 148 4ZZ 0.00004 0.46299 0.00015 -0.00014 0.00002 149 4XY 0.17376 -0.00008 -0.16987 -0.53458 -0.16573 150 4XZ -0.00007 0.02306 0.00000 -0.00001 0.00000 151 4YZ 0.01747 -0.00016 -0.07992 -0.42417 -0.02982 152 18 C 1S -0.00112 0.01439 -0.01707 -0.09340 -0.05327 153 2S -0.00818 0.01115 -0.09020 -0.81025 -0.53243 154 2PX 0.05069 -0.16166 -0.17845 -0.02482 -0.05874 155 2PY -0.00695 -0.10226 0.07403 -0.09560 0.04216 156 2PZ -0.00729 -0.02297 0.02261 -0.01178 0.02200 157 3S 0.06266 -0.42097 0.64172 5.27074 3.00430 158 3PX -0.03142 -0.18593 -0.68718 -0.07559 -0.17236 159 3PY 0.21930 -0.05697 0.41265 -1.40494 -0.61914 160 3PZ 0.35786 -0.18560 0.43475 1.88298 1.26003 161 4XX -0.15019 -0.06996 0.24359 0.04465 0.23011 162 4YY 0.13196 -0.04872 -0.32117 0.19238 -0.15804 163 4ZZ 0.07485 0.11916 0.02971 -0.12171 0.03350 164 4XY 0.33046 -0.24843 -0.28932 0.05716 -0.27319 165 4XZ -0.00204 -0.12237 -0.36533 0.04366 -0.16062 166 4YZ 0.14483 -0.08293 0.07545 -0.12290 -0.05905 167 19 H 1S 0.00001 -0.06175 -0.00002 0.00000 0.00000 168 2S 0.00002 0.25245 0.00009 -0.00004 0.00002 169 20 H 1S -0.00002 -0.05308 -0.00001 0.00001 0.00000 170 2S 0.00004 0.23522 0.00006 -0.00005 0.00001 171 21 O 1S 0.00292 -0.05270 0.00058 0.03026 0.00069 172 2S -0.01325 -0.45180 0.03778 0.67203 0.23835 173 2PX -0.01614 -0.01811 -0.01343 -0.01249 -0.00087 174 2PY 0.02385 -0.04846 -0.00311 -0.00253 -0.03731 175 2PZ 0.00515 -0.00328 -0.00393 0.01990 0.00277 176 3S -0.02551 1.71885 -0.09995 -2.37600 -0.87421 177 3PX 0.22134 0.05275 -0.12791 0.32837 0.21181 178 3PY -0.20740 -0.45920 0.09309 0.80270 0.35728 179 3PZ 0.05184 0.19720 -0.15702 -0.26028 -0.05419 180 4XX -0.24376 0.17989 0.19488 0.05725 0.10546 181 4YY 0.21878 -0.29566 -0.15962 -0.29272 -0.16560 182 4ZZ 0.06639 -0.10866 -0.03457 0.21717 -0.00857 183 4XY 0.11297 -0.36965 0.05377 0.22057 -0.10462 184 4XZ -0.00291 0.48237 0.03327 -0.12325 0.00110 185 4YZ 0.02817 -0.33759 0.02048 0.31111 0.01843 186 22 H 1S 0.04709 -0.04064 0.02957 -0.04743 -0.03383 187 2S 0.09892 0.00561 0.04927 0.31577 0.22010 188 23 H 1S -0.04714 -0.04061 -0.02956 0.04742 0.03381 189 2S -0.09885 0.00555 -0.04924 -0.31575 -0.22010 176 177 178 179 180 V V V V V Eigenvalues -- 2.92701 2.99053 3.15546 4.01839 4.17449 1 1 C 1S 0.02255 0.04800 -0.04913 -0.06974 -0.12010 2 2S 0.13739 0.14256 -0.17112 0.63745 0.88413 3 2PX -0.03686 -0.02510 0.09186 0.00052 0.00906 4 2PY -0.04177 0.04820 0.06038 -0.04088 -0.04341 5 2PZ -0.02110 -0.02971 0.07379 -0.01557 0.00882 6 3S -0.54045 -2.60669 3.47649 -0.14260 0.07892 7 3PX -0.35177 -1.34918 1.69925 -0.22453 -0.13369 8 3PY 0.02280 0.71957 -1.13898 0.01915 0.06898 9 3PZ -0.08952 -0.74145 0.69590 -0.04202 -0.07809 10 4XX -0.12079 0.04084 0.09826 -0.36199 -0.46843 11 4YY 0.03121 -0.12385 -0.10864 -0.29630 -0.46629 12 4ZZ 0.09007 0.10161 -0.08893 -0.27351 -0.48563 13 4XY -0.03436 -0.60735 0.16202 -0.00017 0.03894 14 4XZ -0.04822 -0.18038 0.12750 -0.01570 0.00035 15 4YZ 0.00172 -0.33366 0.06697 0.00061 0.02558 16 2 C 1S 0.02255 -0.04799 0.04913 -0.06973 -0.12012 17 2S 0.13738 -0.14253 0.17113 0.63744 0.88427 18 2PX -0.03683 0.02510 -0.09184 0.00052 0.00906 19 2PY 0.04173 0.04822 0.06038 0.04089 0.04339 20 2PZ -0.02109 0.02969 -0.07378 -0.01557 0.00882 21 3S -0.54005 2.60658 -3.47644 -0.14275 0.07866 22 3PX -0.35153 1.34922 -1.69936 -0.22457 -0.13386 23 3PY -0.02274 0.71941 -1.13877 -0.01917 -0.06909 24 3PZ -0.08938 0.74145 -0.69596 -0.04205 -0.07817 25 4XX -0.12073 -0.04096 -0.09822 -0.36197 -0.46851 26 4YY 0.03112 0.12400 0.10859 -0.29629 -0.46638 27 4ZZ 0.09006 -0.10164 0.08892 -0.27350 -0.48571 28 4XY 0.03434 -0.60730 0.16203 0.00018 -0.03895 29 4XZ -0.04820 0.18026 -0.12747 -0.01571 0.00035 30 4YZ -0.00170 -0.33364 0.06699 -0.00060 -0.02558 31 3 C 1S -0.00994 0.06532 -0.08883 -0.02877 -0.16596 32 2S -0.14163 0.51750 -1.30176 0.07182 0.82832 33 2PX -0.03340 0.15226 0.00410 0.03031 -0.00173 34 2PY -0.03349 0.00021 -0.12458 -0.01499 -0.01350 35 2PZ 0.01312 0.14689 -0.16650 -0.03287 0.01529 36 3S 0.68422 -3.16814 5.39104 0.44570 0.66937 37 3PX -0.07777 0.04320 0.62683 -0.08101 -0.00808 38 3PY 0.36305 -1.29906 2.61403 0.23231 0.21270 39 3PZ -0.15668 -0.02588 -0.04078 -0.07229 -0.05762 40 4XX -0.01589 -0.41441 0.33274 -0.02609 -0.52221 41 4YY -0.01103 0.28166 -0.00577 -0.08418 -0.68588 42 4ZZ 0.05568 0.05783 0.08670 -0.08425 -0.46747 43 4XY -0.10877 0.10413 -0.01106 -0.02401 0.00083 44 4XZ 0.11336 -0.28915 0.06144 -0.01449 -0.00312 45 4YZ -0.05102 -0.01169 -0.12237 -0.03804 0.01263 46 4 C 1S -0.00874 0.00073 0.00945 0.04930 -0.23526 47 2S -0.00731 0.07689 -0.21309 -0.37189 1.41038 48 2PX 0.02386 -0.00810 -0.00543 -0.01264 -0.00306 49 2PY 0.01568 -0.02159 0.01519 -0.03569 0.02732 50 2PZ 0.02319 -0.09428 0.18665 0.00145 0.01439 51 3S 0.04016 0.71677 -1.36752 -0.18391 0.71027 52 3PX -0.03654 0.01618 0.19640 0.11932 0.01563 53 3PY -0.05234 -0.04521 -0.04242 0.04957 -0.08882 54 3PZ 0.02770 -0.17207 0.36166 -0.00162 0.09807 55 4XX 0.01566 -0.00125 0.08337 0.21602 -0.94006 56 4YY -0.03961 -0.01127 0.01529 0.19012 -0.80614 57 4ZZ -0.02750 -0.00315 0.02494 0.20573 -0.90767 58 4XY 0.02498 -0.05358 0.05776 0.00036 -0.00240 59 4XZ -0.05459 -0.01938 -0.05494 -0.03185 0.00760 60 4YZ -0.00451 0.05754 -0.04057 0.01208 0.04431 61 5 C 1S -0.00873 -0.00073 -0.00944 0.04930 -0.23525 62 2S -0.00727 -0.07688 0.21308 -0.37195 1.41030 63 2PX 0.02387 0.00810 0.00542 -0.01264 -0.00307 64 2PY -0.01569 -0.02159 0.01521 0.03569 -0.02732 65 2PZ 0.02323 0.09427 -0.18665 0.00145 0.01438 66 3S 0.03973 -0.71678 1.36751 -0.18376 0.71047 67 3PX -0.03656 -0.01619 -0.19644 0.11935 0.01563 68 3PY 0.05242 -0.04523 -0.04238 -0.04966 0.08879 69 3PZ 0.02784 0.17207 -0.36166 -0.00165 0.09798 70 4XX 0.01568 0.00122 -0.08336 0.21604 -0.94002 71 4YY -0.03960 0.01127 -0.01527 0.19016 -0.80609 72 4ZZ -0.02753 0.00316 -0.02492 0.20574 -0.90764 73 4XY -0.02499 -0.05358 0.05776 -0.00036 0.00242 74 4XZ -0.05462 0.01938 0.05497 -0.03185 0.00760 75 4YZ 0.00455 0.05753 -0.04058 -0.01207 -0.04430 76 6 C 1S -0.00995 -0.06532 0.08883 -0.02876 -0.16593 77 2S -0.14182 -0.51745 1.30165 0.07186 0.82838 78 2PX -0.03345 -0.15227 -0.00415 0.03032 -0.00172 79 2PY 0.03352 0.00023 -0.12459 0.01498 0.01347 80 2PZ 0.01315 -0.14690 0.16651 -0.03287 0.01529 81 3S 0.68493 3.16835 -5.39152 0.44546 0.66880 82 3PX -0.07791 -0.04334 -0.62675 -0.08106 -0.00815 83 3PY -0.36344 -1.29907 2.61419 -0.23217 -0.21238 84 3PZ -0.15667 0.02584 0.04093 -0.07230 -0.05767 85 4XX -0.01595 0.41448 -0.33269 -0.02609 -0.52218 86 4YY -0.01104 -0.28168 0.00583 -0.08415 -0.68583 87 4ZZ 0.05578 -0.05792 -0.08672 -0.08420 -0.46742 88 4XY 0.10882 0.10413 -0.01106 0.02401 -0.00084 89 4XZ 0.11346 0.28925 -0.06150 -0.01449 -0.00311 90 4YZ 0.05101 -0.01176 -0.12237 0.03804 -0.01265 91 7 H 1S 0.02233 -0.09974 0.03832 0.01387 0.11767 92 2S 0.11101 -0.10396 0.53682 0.07921 -0.10089 93 8 H 1S 0.01920 0.29878 -0.10607 0.04887 0.05985 94 2S -0.08767 0.28622 -0.45999 -0.12629 -0.15130 95 9 H 1S 0.01919 -0.29879 0.10607 0.04888 0.05985 96 2S -0.08773 -0.28622 0.46000 -0.12629 -0.15123 97 10 H 1S 0.02236 0.09973 -0.03835 0.01387 0.11765 98 2S 0.11109 0.10394 -0.53684 0.07920 -0.10095 99 11 H 1S -0.04586 0.00282 -0.01318 -0.01293 0.09781 100 2S -0.02321 0.06430 -0.20409 0.10633 -0.24469 101 12 H 1S 0.02355 0.04648 -0.06055 -0.00887 0.08953 102 2S -0.01434 0.08666 0.01717 -0.00780 -0.25150 103 13 H 1S -0.04586 -0.00282 0.01319 -0.01293 0.09783 104 2S -0.02320 -0.06431 0.20408 0.10631 -0.24470 105 14 H 1S 0.02353 -0.04646 0.06054 -0.00886 0.08954 106 2S -0.01437 -0.08667 -0.01715 -0.00779 -0.25152 107 15 C 1S 0.05342 -0.03383 0.12421 -0.04790 -0.13732 108 2S -0.12228 -0.56629 0.80127 0.48963 0.87394 109 2PX -0.37123 -0.10032 -0.30641 -0.04877 -0.03507 110 2PY 0.11687 0.10277 0.15132 0.06063 0.02593 111 2PZ -0.13317 -0.09853 -0.11428 -0.02691 -0.00578 112 3S -1.37431 2.56557 -6.68178 -0.94488 0.26804 113 3PX -0.62732 -0.17090 -0.60283 -0.45256 0.11491 114 3PY 0.22773 0.95265 -0.89705 0.07420 -0.04401 115 3PZ -0.48751 1.31399 -2.79909 -0.30848 -0.10517 116 4XX -0.35491 -0.24012 -0.59605 -0.26299 -0.57560 117 4YY 0.23144 0.34598 0.30875 -0.16447 -0.47291 118 4ZZ 0.18105 0.07179 0.09853 -0.19436 -0.56784 119 4XY 0.23391 0.06680 0.17395 -0.05603 0.05387 120 4XZ -0.42872 -0.01452 -0.29531 -0.04333 -0.03380 121 4YZ 0.10339 -0.02344 0.07551 -0.01764 -0.01998 122 16 O 1S -0.00872 0.00739 0.01624 -0.37496 0.03255 123 2S -0.16933 0.26116 -0.68587 -0.40403 -0.00392 124 2PX 0.05988 -0.01505 0.03302 0.05894 -0.03600 125 2PY 0.05098 -0.01023 0.02183 -0.11616 0.02109 126 2PZ 0.02336 0.02661 -0.00307 0.00144 -0.01509 127 3S 0.48748 -1.00442 2.19324 4.64681 -0.29784 128 3PX -1.30782 -0.00760 -1.80196 -0.31537 -0.02184 129 3PY -0.39602 -0.36822 0.13190 0.90343 -0.00659 130 3PZ -0.66464 -0.36401 -0.59146 0.02268 0.01906 131 4XX 0.55269 0.03830 0.68921 -1.12298 0.17692 132 4YY -0.43312 -0.20755 -0.21519 -1.14047 0.10647 133 4ZZ -0.08617 0.13441 -0.02263 -1.28734 0.12024 134 4XY -0.56874 -0.22350 -0.41337 0.01910 -0.04443 135 4XZ 0.23732 0.13423 0.21635 0.09196 0.05410 136 4YZ -0.34272 -0.22893 -0.22098 0.08847 -0.00377 137 17 C 1S -0.06015 0.00000 0.00000 -0.11757 0.02155 138 2S 0.10834 -0.00002 0.00003 0.94801 -0.02809 139 2PX -0.24883 0.00001 -0.00001 0.12842 -0.01401 140 2PY -0.00007 -0.38696 -0.19478 0.00000 0.00000 141 2PZ -0.26299 -0.00001 -0.00002 0.08901 0.00639 142 3S 1.97652 -0.00007 0.00000 -2.01645 -0.12013 143 3PX -0.43739 -0.00001 0.00001 0.59633 0.09340 144 3PY -0.00006 -0.37265 -0.74290 -0.00002 -0.00001 145 3PZ -0.38008 0.00000 -0.00005 0.59747 -0.05094 146 4XX -0.18789 0.00002 -0.00001 -0.54715 0.06004 147 4YY 0.34455 -0.00006 -0.00002 -0.37054 0.02240 148 4ZZ -0.09334 0.00004 0.00001 -0.53264 0.06725 149 4XY 0.00006 0.29915 0.21598 0.00001 0.00000 150 4XZ 0.21062 0.00002 0.00002 -0.05549 -0.02908 151 4YZ 0.00009 0.26581 0.23585 0.00001 0.00000 152 18 C 1S 0.05343 0.03381 -0.12421 -0.04790 -0.13730 153 2S -0.12220 0.56631 -0.80129 0.48952 0.87366 154 2PX -0.37122 0.10036 0.30642 -0.04876 -0.03507 155 2PY -0.11680 0.10277 0.15134 -0.06063 -0.02593 156 2PZ -0.13315 0.09856 0.11431 -0.02691 -0.00577 157 3S -1.37479 -2.56551 6.68239 -0.94461 0.26840 158 3PX -0.62727 0.17096 0.60285 -0.45254 0.11493 159 3PY -0.22736 0.95285 -0.89743 -0.07421 0.04393 160 3PZ -0.48757 -1.31394 2.79927 -0.30840 -0.10492 161 4XX -0.35485 0.24027 0.59610 -0.26295 -0.57545 162 4YY 0.23136 -0.34604 -0.30877 -0.16442 -0.47275 163 4ZZ 0.18106 -0.07189 -0.09851 -0.19431 -0.56770 164 4XY -0.23387 0.06677 0.17395 0.05604 -0.05384 165 4XZ -0.42880 0.01454 0.29538 -0.04332 -0.03379 166 4YZ -0.10331 -0.02349 0.07549 0.01764 0.01999 167 19 H 1S -0.10516 0.00000 0.00000 0.22778 -0.00759 168 2S -0.07433 0.00000 0.00000 -0.08238 0.11105 169 20 H 1S -0.01614 0.00000 0.00000 0.21503 -0.02039 170 2S -0.08529 0.00001 -0.00001 0.01403 -0.02231 171 21 O 1S -0.00872 -0.00739 -0.01624 -0.37494 0.03255 172 2S -0.16939 -0.26113 0.68594 -0.40400 -0.00388 173 2PX 0.05987 0.01504 -0.03301 0.05894 -0.03600 174 2PY -0.05099 -0.01022 0.02183 0.11615 -0.02108 175 2PZ 0.02334 -0.02662 0.00308 0.00145 -0.01509 176 3S 0.48773 1.00440 -2.19356 4.64650 -0.29799 177 3PX -1.30770 0.00773 1.80208 -0.31535 -0.02173 178 3PY 0.39597 -0.36828 0.13187 -0.90337 0.00662 179 3PZ -0.66447 0.36406 0.59151 0.02259 0.01908 180 4XX 0.55266 -0.03835 -0.68926 -1.12291 0.17688 181 4YY -0.43311 0.20762 0.21527 -1.14038 0.10647 182 4ZZ -0.08614 -0.13448 0.02262 -1.28727 0.12025 183 4XY 0.56860 -0.22357 -0.41334 -0.01912 0.04441 184 4XZ 0.23739 -0.13432 -0.21645 0.09194 0.05409 185 4YZ 0.34257 -0.22895 -0.22093 -0.08845 0.00377 186 22 H 1S -0.03924 -0.03314 0.01838 0.06454 0.06648 187 2S -0.00072 -0.36768 0.39621 -0.01899 -0.18658 188 23 H 1S -0.03926 0.03314 -0.01836 0.06456 0.06650 189 2S -0.00071 0.36763 -0.39616 -0.01901 -0.18667 181 182 183 184 185 V V V V V Eigenvalues -- 4.21413 4.26814 4.27421 4.41464 4.42807 1 1 C 1S -0.05375 0.12390 -0.28562 0.07182 0.27163 2 2S 0.73538 -0.68548 1.60795 -0.34330 -1.36311 3 2PX -0.02554 0.03102 -0.09153 0.02409 0.09278 4 2PY 0.08556 0.00870 -0.05704 -0.00147 -0.22351 5 2PZ -0.03458 0.01157 -0.04366 0.00955 0.04312 6 3S -2.13116 -0.34218 1.04453 -0.28160 -1.59319 7 3PX -1.25093 -0.12180 0.26611 -0.12362 -0.10371 8 3PY 0.94032 0.09877 -0.01172 0.04394 0.52991 9 3PZ -0.49534 -0.08007 0.09678 -0.06723 0.00951 10 4XX -0.38326 0.48378 -1.08927 0.27772 0.98565 11 4YY -0.41480 0.43138 -1.00252 0.23750 1.23191 12 4ZZ -0.27655 0.44404 -1.10975 0.23884 1.00408 13 4XY -0.01491 -0.01679 -0.01046 -0.02398 -0.00617 14 4XZ -0.06014 -0.02035 -0.04111 -0.03268 0.00674 15 4YZ -0.02362 0.00294 0.00173 0.00904 -0.01837 16 2 C 1S 0.05374 0.12389 -0.28563 0.07188 -0.27161 17 2S -0.73530 -0.68537 1.60803 -0.34351 1.36300 18 2PX 0.02555 0.03102 -0.09152 0.02411 -0.09280 19 2PY 0.08556 -0.00872 0.05705 0.00151 -0.22351 20 2PZ 0.03458 0.01157 -0.04366 0.00955 -0.04313 21 3S 2.13115 -0.34246 1.04445 -0.28223 1.59313 22 3PX 1.25103 -0.12198 0.26603 -0.12379 0.10376 23 3PY 0.94017 -0.09889 0.01165 -0.04420 0.52990 24 3PZ 0.49538 -0.08014 0.09675 -0.06729 -0.00949 25 4XX 0.38322 0.48373 -1.08931 0.27789 -0.98557 26 4YY 0.41477 0.43132 -1.00255 0.23772 -1.23183 27 4ZZ 0.27650 0.44400 -1.10977 0.23904 -1.00402 28 4XY -0.01490 0.01679 0.01048 0.02399 -0.00620 29 4XZ 0.06013 -0.02035 -0.04111 -0.03269 -0.00674 30 4YZ -0.02363 -0.00293 -0.00171 -0.00903 -0.01838 31 3 C 1S 0.07261 0.02498 0.06853 0.03100 -0.13744 32 2S 0.61867 -0.20772 -0.50381 -0.13848 0.09929 33 2PX -0.04561 0.00044 -0.06694 0.00414 -0.03242 34 2PY 0.04682 -0.01228 0.01850 -0.01246 -0.08550 35 2PZ 0.08142 0.02486 -0.00602 0.02759 0.00867 36 3S -3.23129 0.05456 -0.24177 -0.11948 1.14940 37 3PX -0.36019 0.09277 0.18538 0.02717 -0.06774 38 3PY -1.71847 0.17675 0.03094 0.09877 0.73317 39 3PZ -0.20871 0.05264 0.06586 -0.20631 -0.12114 40 4XX -0.16101 0.05262 0.33333 0.05262 -0.32660 41 4YY 0.01961 0.11493 0.29540 0.12017 -0.34113 42 4ZZ -0.00017 0.15610 0.29948 0.15181 -0.30067 43 4XY -0.01020 0.01728 -0.06684 -0.02096 -0.05777 44 4XZ -0.00929 0.01316 0.10082 0.02227 0.05611 45 4YZ 0.02550 0.05871 0.00208 0.05272 -0.01466 46 4 C 1S 0.02250 -0.15781 0.00889 -0.20105 -0.16255 47 2S -0.29108 0.80343 0.06564 0.84896 1.06611 48 2PX -0.04990 0.01080 -0.03354 -0.03231 -0.03551 49 2PY 0.00145 -0.00154 0.02253 -0.02992 -0.04921 50 2PZ -0.06781 0.05628 0.00283 0.07043 0.04391 51 3S 1.17136 0.59042 -0.09474 1.13755 0.34057 52 3PX 0.17640 -0.02991 0.15736 0.16291 0.30578 53 3PY 0.19190 0.01507 -0.02939 -0.02973 -0.14174 54 3PZ -0.58746 -0.05091 0.09201 -0.22809 0.23519 55 4XX 0.09136 -0.59398 0.01932 -0.73471 -0.67577 56 4YY 0.15762 -0.52385 0.01316 -0.64115 -0.73767 57 4ZZ 0.17921 -0.61983 -0.03972 -0.72655 -0.64317 58 4XY -0.01626 0.01230 0.00319 -0.00939 0.00933 59 4XZ 0.06296 -0.00789 -0.04235 -0.02072 0.01933 60 4YZ -0.01359 -0.01608 -0.01883 -0.00283 0.04486 61 5 C 1S -0.02256 -0.15781 0.00888 -0.20107 0.16252 62 2S 0.29135 0.80343 0.06564 0.84907 -1.06603 63 2PX 0.04990 0.01080 -0.03355 -0.03232 0.03550 64 2PY 0.00145 0.00154 -0.02252 0.02993 -0.04920 65 2PZ 0.06782 0.05627 0.00283 0.07043 -0.04390 66 3S -1.17119 0.59055 -0.09470 1.13770 -0.34046 67 3PX -0.17632 -0.02987 0.15739 0.16306 -0.30576 68 3PY 0.19189 -0.01508 0.02937 0.02973 -0.14170 69 3PZ 0.58749 -0.05097 0.09198 -0.22812 -0.23522 70 4XX -0.09155 -0.59399 0.01930 -0.73480 0.67569 71 4YY -0.15778 -0.52386 0.01314 -0.64123 0.73761 72 4ZZ -0.17941 -0.61982 -0.03972 -0.72661 0.64311 73 4XY -0.01627 -0.01229 -0.00318 0.00941 0.00934 74 4XZ -0.06298 -0.00789 -0.04234 -0.02071 -0.01934 75 4YZ -0.01358 0.01608 0.01883 0.00283 0.04487 76 6 C 1S -0.07262 0.02498 0.06851 0.03097 0.13746 77 2S -0.61858 -0.20762 -0.50377 -0.13833 -0.09931 78 2PX 0.04566 0.00042 -0.06697 0.00411 0.03241 79 2PY 0.04682 0.01229 -0.01847 0.01249 -0.08550 80 2PZ -0.08143 0.02488 -0.00601 0.02762 -0.00867 81 3S 3.23157 0.05424 -0.24167 -0.11950 -1.14958 82 3PX 0.36013 0.09271 0.18543 0.02706 0.06777 83 3PY -1.71861 -0.17660 -0.03098 -0.09876 0.73315 84 3PZ 0.20863 0.05262 0.06582 -0.20638 0.12124 85 4XX 0.16096 0.05255 0.33327 0.05247 0.32660 86 4YY -0.01964 0.11492 0.29535 0.12007 0.34119 87 4ZZ 0.00018 0.15607 0.29942 0.15168 0.30070 88 4XY -0.01019 -0.01727 0.06683 0.02098 -0.05775 89 4XZ 0.00931 0.01316 0.10082 0.02229 -0.05610 90 4YZ 0.02548 -0.05872 -0.00208 -0.05272 -0.01467 91 7 H 1S -0.03478 -0.00577 -0.02529 0.00065 0.06430 92 2S -0.37121 0.09800 0.08091 0.09541 0.14589 93 8 H 1S 0.02523 -0.07417 0.12752 -0.03864 0.10701 94 2S 0.48063 0.02768 -0.15007 -0.00396 -0.14323 95 9 H 1S -0.02522 -0.07416 0.12752 -0.03861 -0.10702 96 2S -0.48063 0.02774 -0.15003 -0.00393 0.14324 97 10 H 1S 0.03479 -0.00577 -0.02529 0.00067 -0.06430 98 2S 0.37123 0.09797 0.08091 0.09541 -0.14585 99 11 H 1S 0.00117 0.03564 0.01467 0.04594 -0.11397 100 2S -0.10051 -0.13623 0.05342 -0.07991 0.13573 101 12 H 1S 0.14370 0.05551 -0.00191 0.03700 -0.00871 102 2S -0.06552 -0.11372 -0.11343 -0.29832 0.28690 103 13 H 1S -0.00116 0.03563 0.01467 0.04591 0.11397 104 2S 0.10049 -0.13624 0.05341 -0.07992 -0.13573 105 14 H 1S -0.14368 0.05552 -0.00190 0.03702 0.00871 106 2S 0.06541 -0.11372 -0.11343 -0.29826 -0.28695 107 15 C 1S 0.06151 0.10270 0.19710 0.19160 -0.05267 108 2S -1.29920 -0.38874 -0.93686 -0.94348 0.35713 109 2PX 0.11610 0.00960 0.01813 0.00412 0.03578 110 2PY 0.04044 0.04672 -0.00114 0.02984 -0.01502 111 2PZ 0.05580 0.04420 0.03760 0.06806 -0.01060 112 3S 4.39862 -0.55661 -0.59797 -1.20002 0.39813 113 3PX 1.07083 -0.18150 0.33316 -0.17703 0.88085 114 3PY 0.74778 -0.14295 -0.08706 0.04781 -0.09617 115 3PZ 1.85437 -0.33151 0.01479 -0.32399 0.23783 116 4XX 0.63956 0.35632 0.74013 0.79013 -0.21860 117 4YY 0.53429 0.31148 0.63353 0.65579 -0.22038 118 4ZZ 0.47151 0.35965 0.75352 0.72562 -0.22765 119 4XY 0.03436 -0.02867 -0.02981 -0.04233 0.07307 120 4XZ 0.06636 -0.03183 0.05199 0.02814 -0.00764 121 4YZ 0.02749 0.00826 0.00309 0.01570 -0.02528 122 16 O 1S 0.39135 -0.01065 0.06822 -0.17812 0.15998 123 2S 0.70156 -0.14174 0.10786 -0.20859 0.26518 124 2PX -0.09061 0.04988 0.02006 0.04359 -0.06322 125 2PY 0.16517 0.03297 0.02009 -0.10296 0.07265 126 2PZ 0.01030 0.03327 0.00717 -0.01127 -0.00943 127 3S -5.58407 0.35240 -0.96265 2.51301 -2.20792 128 3PX 1.19848 -0.04697 0.15947 -0.18882 0.32262 129 3PY -0.82830 0.27263 -0.14849 0.32724 -0.28235 130 3PZ 0.24454 0.05489 0.07749 0.04959 0.08856 131 4XX 1.03189 -0.04336 0.11027 -0.65718 0.51124 132 4YY 1.24557 0.19586 0.27890 -0.65254 0.51624 133 4ZZ 1.39487 -0.06625 0.21407 -0.62576 0.55744 134 4XY 0.17180 0.13009 0.07717 -0.04892 0.01614 135 4XZ -0.20126 0.04108 -0.06581 -0.10153 -0.03020 136 4YZ 0.02991 0.14399 0.03406 -0.03840 -0.00995 137 17 C 1S -0.00003 -0.39160 -0.08346 0.25645 0.00002 138 2S 0.00014 2.20989 0.33879 -1.45823 -0.00012 139 2PX 0.00002 0.13897 0.01998 -0.04932 0.00000 140 2PY -0.07684 0.00000 0.00000 0.00001 -0.02632 141 2PZ 0.00001 0.12296 0.00560 -0.01269 0.00000 142 3S 0.00003 1.48665 0.84499 -2.21150 -0.00017 143 3PX -0.00002 0.04684 -0.22653 0.26904 0.00000 144 3PY -0.34247 0.00003 0.00004 0.00005 -0.23375 145 3PZ 0.00001 0.12252 -0.08474 0.07140 0.00000 146 4XX -0.00010 -1.49365 -0.26229 1.03425 0.00008 147 4YY -0.00010 -1.66517 -0.36103 1.16057 0.00010 148 4ZZ -0.00012 -1.53138 -0.29586 0.95977 0.00007 149 4XY -0.02636 0.00000 0.00000 0.00000 0.00046 150 4XZ 0.00000 -0.05711 0.02505 0.03692 0.00001 151 4YZ -0.12680 0.00000 0.00000 0.00003 -0.03984 152 18 C 1S -0.06146 0.10270 0.19710 0.19158 0.05274 153 2S 1.29897 -0.38891 -0.93683 -0.94347 -0.35753 154 2PX -0.11607 0.00962 0.01814 0.00414 -0.03576 155 2PY 0.04042 -0.04672 0.00114 -0.02984 -0.01504 156 2PZ -0.05579 0.04420 0.03760 0.06806 0.01061 157 3S -4.39919 -0.55594 -0.59774 -1.19933 -0.39833 158 3PX -1.07088 -0.18129 0.33333 -0.17666 -0.88099 159 3PY 0.74808 0.14290 0.08697 -0.04786 -0.09613 160 3PZ -1.85450 -0.33122 0.01481 -0.32369 -0.23790 161 4XX -0.63937 0.35641 0.74011 0.79011 0.21890 162 4YY -0.53413 0.31154 0.63350 0.65574 0.22062 163 4ZZ -0.47131 0.35969 0.75349 0.72556 0.22792 164 4XY 0.03437 0.02865 0.02979 0.04229 0.07310 165 4XZ -0.06635 -0.03182 0.05198 0.02814 0.00766 166 4YZ 0.02747 -0.00826 -0.00311 -0.01570 -0.02530 167 19 H 1S 0.00001 0.11922 -0.02389 0.04704 0.00000 168 2S -0.00002 -0.44097 -0.11677 0.40221 0.00002 169 20 H 1S 0.00002 0.11255 -0.00361 -0.01295 0.00000 170 2S -0.00001 -0.38405 -0.06146 0.28880 0.00003 171 21 O 1S -0.39139 -0.01058 0.06827 -0.17803 -0.16002 172 2S -0.70163 -0.14162 0.10792 -0.20843 -0.26522 173 2PX 0.09063 0.04986 0.02004 0.04356 0.06324 174 2PY 0.16518 -0.03300 -0.02012 0.10292 0.07267 175 2PZ -0.01028 0.03326 0.00717 -0.01126 0.00944 176 3S 5.58463 0.35139 -0.96325 2.51176 2.20849 177 3PX -1.19857 -0.04677 0.15955 -0.18860 -0.32267 178 3PY -0.82836 -0.27249 0.14857 -0.32707 -0.28240 179 3PZ -0.24462 0.05490 0.07752 0.04959 -0.08859 180 4XX -1.03201 -0.04317 0.11043 -0.65692 -0.51141 181 4YY -1.24566 0.19613 0.27906 -0.65227 -0.51638 182 4ZZ -1.39501 -0.06602 0.21423 -0.62545 -0.55759 183 4XY 0.17175 -0.13011 -0.07717 0.04891 0.01614 184 4XZ 0.20128 0.04103 -0.06583 -0.10155 0.03016 185 4YZ 0.02990 -0.14396 -0.03405 0.03840 -0.00994 186 22 H 1S 0.12491 -0.07432 -0.06429 -0.06638 -0.05022 187 2S -0.41128 -0.02388 0.16496 0.10516 0.05406 188 23 H 1S -0.12495 -0.07431 -0.06428 -0.06639 0.05019 189 2S 0.41128 -0.02393 0.16498 0.10513 -0.05401 186 187 188 189 V V V V Eigenvalues -- 4.56023 4.56461 4.71274 5.03141 1 1 C 1S 0.01672 0.24817 0.02461 0.04513 2 2S -0.17331 -0.92157 -0.18028 -0.09959 3 2PX 0.03177 0.09976 -0.00791 -0.04061 4 2PY 0.02272 -0.16047 -0.01074 0.00888 5 2PZ 0.01382 0.04694 0.01771 -0.04521 6 3S -0.40359 -3.62820 -0.73643 -3.81904 7 3PX -0.11626 -1.13784 -0.31195 -1.68108 8 3PY -0.04862 1.25854 -0.04079 1.09137 9 3PZ -0.06829 -0.58359 -0.14052 -0.83698 10 4XX 0.16078 0.84130 0.10264 0.18081 11 4YY 0.07241 1.05638 0.16196 0.12593 12 4ZZ 0.10153 0.82309 0.12658 0.12407 13 4XY 0.08637 0.05297 0.07135 0.06438 14 4XZ 0.02979 -0.00098 0.06702 -0.00031 15 4YZ 0.04857 0.04033 0.00451 0.04406 16 2 C 1S 0.01624 -0.24820 -0.02461 -0.04513 17 2S -0.17150 0.92190 0.18029 0.09957 18 2PX 0.03157 -0.09984 0.00791 0.04061 19 2PY -0.02303 -0.16042 -0.01074 0.00888 20 2PZ 0.01373 -0.04698 -0.01771 0.04520 21 3S -0.39694 3.62899 0.73639 3.81906 22 3PX -0.11423 1.13822 0.31192 1.68122 23 3PY 0.05094 1.25829 -0.04082 1.09115 24 3PZ -0.06723 0.58379 0.14051 0.83704 25 4XX 0.15913 -0.84159 -0.10264 -0.18079 26 4YY 0.07038 -1.05652 -0.16198 -0.12594 27 4ZZ 0.09994 -0.82328 -0.12659 -0.12406 28 4XY -0.08627 0.05311 0.07134 0.06440 29 4XZ 0.02978 0.00093 -0.06702 0.00032 30 4YZ -0.04848 0.04041 0.00451 0.04406 31 3 C 1S -0.31969 0.07160 0.18349 0.45663 32 2S 1.60550 -0.08509 -0.63317 -0.49604 33 2PX -0.02304 0.03613 0.04929 -0.02739 34 2PY -0.07907 0.05669 0.10113 0.25415 35 2PZ -0.00499 0.03005 -0.04704 0.09243 36 3S 2.50347 -1.13880 -1.44754 -8.03911 37 3PX 0.20451 -0.00968 0.35630 -0.59772 38 3PY 0.24858 -0.71091 -0.50297 -3.16652 39 3PZ 0.10352 0.10779 -0.10203 -0.15955 40 4XX -1.24587 0.25472 0.62218 1.23371 41 4YY -1.20303 0.21470 0.60727 1.27227 42 4ZZ -1.25738 0.10264 0.66866 1.29035 43 4XY -0.00073 -0.06008 -0.01908 -0.00575 44 4XZ 0.02821 0.07731 0.08318 -0.03177 45 4YZ 0.01228 -0.04898 0.05789 -0.01143 46 4 C 1S 0.09532 0.27756 -0.21467 -0.00913 47 2S -0.49204 -1.22100 0.70815 0.02171 48 2PX -0.00557 -0.02951 -0.02181 0.00156 49 2PY -0.00482 0.04513 -0.01100 0.00969 50 2PZ -0.01537 -0.09530 0.04827 -0.17354 51 3S -1.01346 -2.08702 2.88374 2.56382 52 3PX 0.02443 0.32901 0.29357 -0.19890 53 3PY 0.12115 -0.35796 0.56403 0.10630 54 3PZ 0.21833 0.10445 -0.47667 -0.86971 55 4XX 0.35756 0.96741 -0.64952 0.00650 56 4YY 0.31285 1.12150 -0.80586 -0.01156 57 4ZZ 0.46081 0.96739 -0.74423 -0.05010 58 4XY 0.01742 0.01789 0.02393 -0.03522 59 4XZ -0.00225 -0.01900 -0.03811 0.02012 60 4YZ 0.07640 0.02875 -0.09402 -0.05897 61 5 C 1S 0.09476 -0.27776 0.21467 0.00914 62 2S -0.48959 1.22199 -0.70811 -0.02177 63 2PX -0.00551 0.02952 0.02180 -0.00155 64 2PY 0.00492 0.04511 -0.01100 0.00967 65 2PZ -0.01519 0.09533 -0.04827 0.17354 66 3S -1.00913 2.08901 -2.88379 -2.56392 67 3PX 0.02379 -0.32909 -0.29351 0.19894 68 3PY -0.12190 -0.35769 0.56403 0.10620 69 3PZ 0.21805 -0.10490 0.47672 0.86972 70 4XX 0.35562 -0.96813 0.64951 -0.00646 71 4YY 0.31061 -1.12214 0.80586 0.01160 72 4ZZ 0.45886 -0.96831 0.74421 0.05014 73 4XY -0.01739 0.01790 0.02395 -0.03521 74 4XZ -0.00221 0.01901 0.03812 -0.02014 75 4YZ -0.07635 0.02889 -0.09402 -0.05897 76 6 C 1S -0.31982 -0.07098 -0.18352 -0.45663 77 2S 1.60570 0.08195 0.63319 0.49611 78 2PX -0.02316 -0.03606 -0.04926 0.02740 79 2PY 0.07919 0.05653 0.10112 0.25416 80 2PZ -0.00501 -0.03005 0.04703 -0.09240 81 3S 2.50531 1.13386 1.44756 8.03981 82 3PX 0.20452 0.00924 -0.35639 0.59768 83 3PY -0.24975 -0.71043 -0.50295 -3.16663 84 3PZ 0.10327 -0.10799 0.10198 0.15935 85 4XX -1.24641 -0.25226 -0.62221 -1.23379 86 4YY -1.20342 -0.21233 -0.60734 -1.27231 87 4ZZ -1.25757 -0.10018 -0.66870 -1.29040 88 4XY 0.00064 -0.06008 -0.01909 -0.00572 89 4XZ 0.02809 -0.07738 -0.08323 0.03182 90 4YZ -0.01238 -0.04896 0.05791 -0.01145 91 7 H 1S 0.03242 -0.05681 -0.05088 -0.06660 92 2S -0.31019 -0.13640 0.02465 -0.30478 93 8 H 1S 0.03155 0.12736 -0.00200 0.05432 94 2S 0.00503 0.23800 0.00939 0.45069 95 9 H 1S 0.03131 -0.12743 0.00201 -0.05432 96 2S 0.00462 -0.23800 -0.00939 -0.45068 97 10 H 1S 0.03252 0.05675 0.05088 0.06659 98 2S -0.30997 0.13702 -0.02468 0.30474 99 11 H 1S -0.00215 -0.03808 0.04806 0.09852 100 2S 0.14593 -0.35099 0.05870 0.16609 101 12 H 1S 0.01495 0.03372 0.08509 0.11620 102 2S 0.09100 -0.14069 0.33149 -0.02676 103 13 H 1S -0.00208 0.03809 -0.04806 -0.09852 104 2S 0.14663 0.35070 -0.05871 -0.16606 105 14 H 1S 0.01489 -0.03375 -0.08509 -0.11620 106 2S 0.09128 0.14050 -0.33148 0.02675 107 15 C 1S 0.16936 0.11951 0.31646 -0.26621 108 2S -0.76603 -0.62163 -0.94200 0.20100 109 2PX 0.01086 -0.02952 -0.05284 -0.02737 110 2PY 0.01275 0.01235 0.02725 0.01515 111 2PZ 0.05778 0.00056 0.12409 -0.03310 112 3S -1.31508 -0.42129 -3.76377 7.52334 113 3PX 0.14810 0.27221 -0.36168 -0.23604 114 3PY 0.03567 -0.09906 -0.84204 1.36627 115 3PZ -0.25761 0.58464 -0.97480 2.22974 116 4XX 0.70742 0.46748 1.01336 -0.65899 117 4YY 0.54053 0.50352 1.11232 -0.74094 118 4ZZ 0.67089 0.46445 1.01690 -0.69348 119 4XY 0.05725 0.00452 -0.03938 -0.05681 120 4XZ -0.05401 0.02160 0.04365 0.07882 121 4YZ -0.04037 0.01299 -0.02651 0.08462 122 16 O 1S 0.01045 -0.01715 -0.11213 0.11643 123 2S 0.03582 0.01818 -0.22060 0.33685 124 2PX 0.00856 0.01791 0.05743 -0.02493 125 2PY -0.00453 -0.02654 -0.04330 0.03854 126 2PZ 0.01916 -0.00625 0.01028 0.00947 127 3S -0.11703 0.02579 2.02412 -2.62279 128 3PX 0.00010 0.15391 -0.38028 0.75499 129 3PY -0.04689 0.05294 0.23272 -0.37389 130 3PZ -0.06117 0.06854 -0.00628 0.04767 131 4XX -0.03567 -0.13105 -0.40233 0.30674 132 4YY 0.08023 -0.05747 -0.37346 0.35714 133 4ZZ 0.01164 -0.05009 -0.38296 0.40059 134 4XY 0.03576 0.03813 0.03545 0.03441 135 4XZ -0.02526 -0.02961 -0.08397 0.01436 136 4YZ 0.03036 0.02750 0.02343 -0.03674 137 17 C 1S -0.05131 0.00006 0.00000 0.00000 138 2S 0.02041 -0.00004 0.00002 -0.00001 139 2PX 0.04224 -0.00004 0.00000 0.00000 140 2PY 0.00003 0.02782 0.03183 -0.08532 141 2PZ -0.01118 0.00002 0.00000 0.00000 142 3S 0.68298 -0.00077 0.00004 0.00002 143 3PX -0.37077 0.00040 -0.00001 -0.00003 144 3PY 0.00014 0.12916 0.14757 -0.02536 145 3PZ 0.04767 -0.00003 0.00000 0.00002 146 4XX -0.10520 0.00012 -0.00002 0.00000 147 4YY -0.16141 0.00018 -0.00002 -0.00001 148 4ZZ -0.14241 0.00016 -0.00001 -0.00001 149 4XY -0.00002 -0.01908 0.00259 0.01362 150 4XZ 0.03926 -0.00004 0.00000 0.00000 151 4YZ 0.00000 -0.00390 0.03388 -0.04045 152 18 C 1S 0.16910 -0.11986 -0.31650 0.26622 153 2S -0.76485 0.62319 0.94213 -0.20102 154 2PX 0.01088 0.02951 0.05283 0.02734 155 2PY -0.01271 0.01237 0.02729 0.01515 156 2PZ 0.05781 -0.00068 -0.12409 0.03314 157 3S -1.31363 0.42392 3.76407 -7.52405 158 3PX 0.14771 -0.27258 0.36166 0.23615 159 3PY -0.03597 -0.09888 -0.84214 1.36655 160 3PZ -0.25852 -0.58421 0.97480 -2.22982 161 4XX 0.70653 -0.46892 -1.01351 0.65907 162 4YY 0.53950 -0.50464 -1.11245 0.74095 163 4ZZ 0.66996 -0.46584 -1.01704 0.69355 164 4XY -0.05727 0.00463 -0.03940 -0.05686 165 4XZ -0.05409 -0.02149 -0.04367 -0.07887 166 4YZ 0.04040 0.01291 -0.02650 0.08465 167 19 H 1S -0.05174 0.00006 0.00000 0.00000 168 2S -0.16630 0.00018 0.00000 -0.00002 169 20 H 1S 0.01189 -0.00001 0.00000 0.00000 170 2S 0.06813 -0.00007 0.00000 0.00001 171 21 O 1S 0.01052 0.01711 0.11214 -0.11644 172 2S 0.03588 -0.01828 0.22062 -0.33686 173 2PX 0.00851 -0.01793 -0.05743 0.02493 174 2PY 0.00446 -0.02655 -0.04330 0.03854 175 2PZ 0.01917 0.00621 -0.01028 -0.00946 176 3S -0.11769 -0.02530 -2.02431 2.62295 177 3PX -0.00002 -0.15392 0.38031 -0.75501 178 3PY 0.04708 0.05280 0.23273 -0.37392 179 3PZ -0.06127 -0.06841 0.00630 -0.04773 180 4XX -0.03534 0.13108 0.40237 -0.30677 181 4YY 0.08047 0.05725 0.37347 -0.35714 182 4ZZ 0.01186 0.05002 0.38299 -0.40063 183 4XY -0.03569 0.03820 0.03544 0.03442 184 4XZ -0.02522 0.02967 0.08398 -0.01435 185 4YZ -0.03030 0.02757 0.02343 -0.03674 186 22 H 1S -0.04215 -0.05056 0.02651 0.08726 187 2S 0.14958 -0.29981 -0.03139 -0.15630 188 23 H 1S -0.04204 0.05064 -0.02650 -0.08727 189 2S 0.15014 0.29947 0.03137 0.15627 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.06274 0.32470 3 2PX 0.00265 0.00113 0.38939 4 2PY 0.00303 -0.00581 -0.00526 0.42582 5 2PZ 0.00125 0.00233 0.02653 -0.00356 0.35080 6 3S -0.17164 0.26594 -0.00436 0.02337 -0.00594 7 3PX -0.00291 -0.00557 0.15551 0.00879 -0.04153 8 3PY -0.00439 0.02372 0.01481 0.13743 0.00303 9 3PZ -0.00087 -0.00242 -0.04236 0.00246 0.21436 10 4XX -0.01736 -0.00271 0.00048 0.01450 -0.00067 11 4YY -0.01750 -0.00161 -0.00372 -0.01151 -0.00165 12 4ZZ -0.01250 -0.01263 -0.00010 0.00393 0.00080 13 4XY 0.00232 -0.00445 0.01117 -0.00342 0.01231 14 4XZ -0.00373 0.00759 -0.00068 0.00849 0.00070 15 4YZ 0.00114 -0.00231 0.01238 -0.00179 -0.00672 16 2 C 1S 0.01976 -0.03903 0.00112 0.08547 0.00030 17 2S -0.03903 0.06662 -0.00771 -0.17156 -0.00098 18 2PX 0.00111 -0.00769 0.08702 0.00901 -0.11631 19 2PY -0.08547 0.17156 -0.00905 -0.31370 -0.00443 20 2PZ 0.00030 -0.00097 -0.11631 0.00441 0.25782 21 3S 0.00061 0.02730 0.01904 -0.12847 -0.00364 22 3PX 0.00324 -0.00159 0.06810 0.01774 -0.08466 23 3PY -0.01202 0.04230 -0.00060 -0.08915 -0.00062 24 3PZ 0.00110 0.00203 -0.07813 0.00854 0.18104 25 4XX 0.00336 -0.00755 -0.00071 0.01116 0.00038 26 4YY -0.00601 0.01075 0.00072 -0.00494 0.00058 27 4ZZ 0.00258 -0.00559 -0.00049 0.00813 -0.00123 28 4XY 0.00026 0.00001 0.01445 -0.00082 -0.00011 29 4XZ 0.00067 -0.00160 0.00060 0.00262 -0.00022 30 4YZ 0.00016 0.00002 -0.00013 -0.00038 0.01450 31 3 C 1S -0.00328 0.00743 0.00505 -0.01005 0.00230 32 2S 0.00883 -0.01853 -0.01246 0.03047 -0.00785 33 2PX -0.00935 0.02749 0.00594 -0.03377 0.02082 34 2PY 0.01233 -0.02714 -0.00747 0.03468 -0.00320 35 2PZ -0.00516 0.01529 0.02609 -0.01587 -0.02918 36 3S 0.00350 -0.01298 -0.04540 0.02085 -0.00429 37 3PX -0.00733 0.01677 0.01625 -0.03581 0.01676 38 3PY 0.00281 -0.00901 -0.00697 -0.00125 0.00745 39 3PZ -0.00442 0.00999 0.02699 -0.01670 -0.01879 40 4XX 0.00054 -0.00120 -0.00490 0.00161 0.00796 41 4YY -0.00154 0.00362 0.00165 -0.00698 0.00070 42 4ZZ 0.00049 -0.00094 0.00340 0.00184 -0.00861 43 4XY 0.00122 -0.00231 -0.00068 0.00622 -0.00155 44 4XZ 0.00022 -0.00068 0.00318 0.00013 -0.00636 45 4YZ 0.00063 -0.00110 -0.00124 0.00312 0.00100 46 4 C 1S -0.00191 0.00373 -0.00218 -0.00181 0.01473 47 2S 0.00368 -0.00598 0.00784 0.00423 -0.03304 48 2PX -0.00113 0.00319 -0.00813 -0.00455 0.02082 49 2PY 0.00363 -0.00781 -0.01989 -0.00818 0.00037 50 2PZ -0.00519 0.00799 -0.01747 -0.01305 0.05450 51 3S 0.00680 -0.01570 0.01134 0.01140 -0.07427 52 3PX 0.00107 0.00030 0.00198 0.00528 0.00603 53 3PY 0.00238 -0.00678 -0.02264 -0.00458 0.01041 54 3PZ -0.00344 0.00584 -0.00897 -0.01290 0.03044 55 4XX -0.00032 0.00050 -0.00081 -0.00002 0.00314 56 4YY -0.00019 0.00029 0.00059 -0.00139 -0.00208 57 4ZZ 0.00044 -0.00070 0.00032 0.00223 -0.00034 58 4XY 0.00002 0.00020 0.00096 0.00104 -0.00102 59 4XZ 0.00005 -0.00021 -0.00115 0.00043 0.00305 60 4YZ -0.00021 0.00089 0.00135 -0.00028 -0.00107 61 5 C 1S -0.00286 0.00491 0.00393 0.00194 0.01042 62 2S 0.00451 -0.01372 -0.01094 -0.00489 -0.02666 63 2PX -0.00719 0.01972 0.01273 0.00916 0.01297 64 2PY 0.00107 -0.00357 -0.00155 0.00198 -0.00268 65 2PZ -0.00928 0.02517 0.03431 0.00678 0.01261 66 3S 0.01127 -0.01692 -0.00803 0.00015 -0.06511 67 3PX -0.00672 0.00958 0.00501 0.01306 -0.00291 68 3PY 0.00114 -0.00665 -0.00256 0.00008 -0.02279 69 3PZ -0.00895 0.01631 0.03120 -0.00305 0.01016 70 4XX -0.00105 0.00170 0.00106 0.00096 0.00207 71 4YY 0.00023 -0.00101 -0.00128 -0.00139 -0.00356 72 4ZZ -0.00040 0.00032 0.00214 0.00213 0.00212 73 4XY -0.00024 0.00067 0.00010 -0.00031 0.00027 74 4XZ -0.00167 0.00389 0.00558 0.00301 0.00750 75 4YZ -0.00024 0.00091 0.00289 0.00141 -0.00075 76 6 C 1S 0.01212 -0.02357 -0.05005 -0.02634 -0.02638 77 2S -0.02016 0.03692 0.09923 0.05850 0.05316 78 2PX 0.05711 -0.11884 -0.19563 -0.12577 -0.12699 79 2PY 0.02779 -0.05337 -0.09786 -0.05291 -0.05246 80 2PZ 0.02910 -0.06318 -0.12597 -0.06422 -0.01468 81 3S -0.00686 0.02052 0.11481 0.03209 0.06021 82 3PX 0.01230 -0.03083 -0.07731 -0.06440 -0.05443 83 3PY 0.01154 -0.02424 -0.04434 -0.00918 -0.02361 84 3PZ 0.00605 -0.01641 -0.04534 -0.03227 -0.01025 85 4XX -0.00364 0.00663 -0.00336 0.00613 0.00717 86 4YY 0.00124 -0.00252 -0.00170 -0.00921 -0.00091 87 4ZZ 0.00075 -0.00224 -0.00091 0.00034 -0.00929 88 4XY -0.00380 0.00733 0.00732 -0.00315 0.00627 89 4XZ -0.00414 0.00796 0.00844 0.00588 -0.00266 90 4YZ -0.00212 0.00413 0.00656 -0.00138 -0.00084 91 7 H 1S -0.00794 0.01690 0.00173 -0.02937 0.00055 92 2S -0.01070 0.02254 0.01004 -0.05365 0.00614 93 8 H 1S 0.01310 -0.02679 0.01742 0.04208 0.00915 94 2S 0.01608 -0.02718 0.04658 0.07987 0.02218 95 9 H 1S -0.06201 0.11617 -0.19296 0.14940 -0.09777 96 2S -0.01602 0.03021 -0.17500 0.12963 -0.08768 97 10 H 1S 0.00890 -0.01774 -0.01757 -0.03275 -0.01022 98 2S 0.00911 -0.01737 -0.02909 -0.05998 -0.01694 99 11 H 1S 0.00362 -0.00996 -0.00477 -0.00458 -0.02003 100 2S 0.00393 -0.00965 -0.01947 0.00110 -0.00762 101 12 H 1S -0.00778 0.01910 0.02450 0.01325 0.01593 102 2S -0.01010 0.02766 0.03607 0.01877 0.05430 103 13 H 1S -0.00052 0.00081 0.00547 0.00258 -0.00344 104 2S -0.00083 0.00162 -0.00295 0.00739 0.01825 105 14 H 1S -0.00036 0.00001 -0.00872 -0.00134 0.02057 106 2S 0.00013 -0.00263 -0.02495 -0.00356 0.03950 107 15 C 1S -0.00168 0.00294 0.01061 -0.00238 -0.01214 108 2S 0.00267 -0.00443 -0.02345 0.00467 0.03134 109 2PX -0.00575 0.01036 0.03010 -0.01243 -0.03324 110 2PY 0.00357 -0.00849 -0.00862 -0.00673 -0.02061 111 2PZ 0.00137 -0.00047 -0.01262 0.00454 0.02027 112 3S 0.00680 -0.01182 -0.04302 0.01456 0.05527 113 3PX -0.00139 0.00554 0.00596 -0.00608 0.00387 114 3PY 0.00273 -0.00758 0.00099 -0.00160 -0.02971 115 3PZ 0.00395 -0.00339 -0.00376 0.01617 0.01276 116 4XX 0.00020 -0.00060 0.00208 0.00186 -0.00287 117 4YY -0.00014 0.00045 -0.00135 -0.00159 0.00180 118 4ZZ -0.00015 0.00029 0.00020 0.00044 0.00042 119 4XY -0.00003 0.00052 -0.00069 -0.00003 0.00188 120 4XZ -0.00044 0.00051 0.00219 -0.00080 -0.00283 121 4YZ 0.00028 -0.00055 -0.00079 0.00062 0.00014 122 16 O 1S -0.00024 0.00111 -0.00127 -0.00023 0.00414 123 2S 0.00092 -0.00320 0.00128 0.00142 -0.00615 124 2PX 0.00242 -0.00346 -0.02317 -0.00061 0.02632 125 2PY -0.00232 0.00158 0.00439 -0.00068 0.00110 126 2PZ -0.00027 -0.00156 0.00190 -0.00059 -0.00259 127 3S 0.00043 -0.00555 0.01059 -0.00049 -0.03721 128 3PX 0.00239 -0.00259 -0.01940 0.00230 0.02824 129 3PY -0.00202 0.00219 0.00640 0.00076 -0.00016 130 3PZ -0.00035 -0.00074 -0.00024 -0.00095 0.00060 131 4XX -0.00004 0.00019 -0.00069 0.00019 0.00232 132 4YY 0.00003 -0.00001 -0.00040 0.00011 0.00139 133 4ZZ 0.00027 -0.00046 -0.00072 0.00047 0.00078 134 4XY 0.00008 -0.00010 -0.00067 0.00020 0.00129 135 4XZ -0.00003 0.00007 0.00037 0.00004 -0.00026 136 4YZ 0.00001 -0.00015 -0.00014 0.00023 0.00022 137 17 C 1S -0.00033 0.00021 0.00126 0.00138 -0.00008 138 2S 0.00094 -0.00182 -0.00456 -0.00075 0.00211 139 2PX -0.00176 0.00336 0.00673 0.00271 -0.00192 140 2PY 0.00325 -0.00534 -0.00854 -0.00409 -0.00689 141 2PZ 0.00007 0.00034 0.00477 0.00064 -0.00844 142 3S 0.00114 -0.00173 -0.00628 -0.01146 -0.00356 143 3PX 0.00079 -0.00128 -0.00098 0.00585 -0.00093 144 3PY 0.00157 -0.00365 -0.00611 -0.00227 -0.00324 145 3PZ -0.00090 0.00152 0.00808 0.00168 -0.00585 146 4XX -0.00051 0.00112 0.00221 0.00111 -0.00006 147 4YY 0.00036 -0.00095 -0.00173 -0.00033 0.00072 148 4ZZ 0.00017 -0.00025 -0.00072 -0.00013 -0.00054 149 4XY 0.00013 -0.00066 -0.00062 -0.00043 -0.00103 150 4XZ -0.00008 0.00028 0.00061 -0.00024 -0.00059 151 4YZ -0.00029 0.00035 0.00029 0.00044 0.00131 152 18 C 1S -0.00392 0.00658 0.01416 0.00338 -0.00129 153 2S 0.00751 -0.01604 -0.03444 -0.00883 0.00305 154 2PX -0.00801 0.02326 0.02209 0.00400 0.01174 155 2PY 0.00324 -0.00751 -0.01292 -0.00278 -0.00087 156 2PZ 0.00350 -0.00502 -0.01516 -0.00365 -0.01805 157 3S 0.01322 -0.02472 -0.07869 -0.00590 0.03269 158 3PX -0.00762 0.00710 -0.00380 -0.00154 0.01714 159 3PY 0.00248 -0.00772 -0.02093 -0.00353 0.01165 160 3PZ 0.00184 -0.00857 -0.02975 0.01153 -0.00692 161 4XX -0.00216 0.00451 0.01138 0.00445 -0.00005 162 4YY 0.00031 -0.00124 -0.00409 -0.00166 0.00115 163 4ZZ 0.00044 -0.00170 -0.00468 -0.00074 0.00096 164 4XY -0.00042 0.00100 0.00144 0.00104 0.00159 165 4XZ -0.00116 0.00240 0.00351 0.00099 -0.00030 166 4YZ -0.00004 -0.00011 -0.00002 -0.00097 -0.00227 167 19 H 1S 0.00087 -0.00077 -0.00177 -0.00108 -0.00305 168 2S 0.00145 -0.00190 -0.00652 0.00010 0.00020 169 20 H 1S -0.00206 0.00422 0.00883 0.00332 -0.00039 170 2S -0.00382 0.00747 0.01734 0.00404 -0.00178 171 21 O 1S 0.00129 -0.00334 -0.00786 -0.00278 0.00033 172 2S -0.00361 0.00747 0.01419 0.00732 0.00296 173 2PX 0.01064 -0.02739 -0.04397 -0.01896 -0.01283 174 2PY -0.00087 -0.00524 -0.00445 0.00060 0.00381 175 2PZ -0.00100 -0.00131 -0.00186 0.00262 0.01765 176 3S -0.00372 0.01796 0.06142 0.01304 -0.01752 177 3PX 0.00721 -0.02158 -0.04382 -0.01194 -0.00245 178 3PY -0.00041 -0.00458 -0.00855 -0.00103 0.00459 179 3PZ -0.00208 0.00062 -0.00325 0.00274 0.01951 180 4XX 0.00008 -0.00081 -0.00286 -0.00050 0.00080 181 4YY -0.00033 -0.00013 -0.00122 0.00003 0.00109 182 4ZZ -0.00027 -0.00067 -0.00185 0.00051 0.00169 183 4XY -0.00039 0.00135 0.00209 0.00059 0.00030 184 4XZ 0.00007 0.00009 0.00035 0.00002 -0.00010 185 4YZ 0.00005 0.00010 0.00023 -0.00034 -0.00089 186 22 H 1S 0.00207 -0.00665 -0.01542 -0.00153 0.01474 187 2S 0.00135 -0.00538 -0.01010 0.00861 -0.00283 188 23 H 1S -0.00016 0.00008 0.00103 0.00174 0.00279 189 2S 0.00077 -0.00152 0.01464 0.00842 -0.02326 6 7 8 9 10 6 3S 0.27554 7 3PX 0.01154 0.07845 8 3PY 0.01845 0.00829 0.05821 9 3PZ 0.00078 -0.04673 0.00038 0.14287 10 4XX -0.00046 0.00009 0.00360 -0.00014 0.00099 11 4YY -0.00254 -0.00138 -0.00281 -0.00047 -0.00040 12 4ZZ -0.00854 0.00048 -0.00002 0.00036 0.00026 13 4XY -0.00631 0.00184 -0.00036 0.00565 -0.00007 14 4XZ 0.00740 -0.00003 0.00266 0.00025 0.00024 15 4YZ -0.00224 0.00614 -0.00024 -0.00632 -0.00013 16 2 C 1S 0.00061 0.00324 0.01202 0.00110 0.00336 17 2S 0.02730 -0.00160 -0.04230 0.00203 -0.00755 18 2PX 0.01906 0.06810 0.00059 -0.07813 -0.00072 19 2PY 0.12847 -0.01775 -0.08915 -0.00855 -0.01116 20 2PZ -0.00364 -0.08466 0.00061 0.18104 0.00038 21 3S -0.02031 0.00673 -0.01642 -0.00599 -0.00723 22 3PX 0.00673 0.04539 0.00843 -0.06195 -0.00026 23 3PY 0.01642 -0.00843 -0.01710 -0.00394 -0.00365 24 3PZ -0.00599 -0.06194 0.00394 0.12598 0.00069 25 4XX -0.00723 -0.00026 0.00365 0.00069 0.00042 26 4YY 0.01049 -0.00007 -0.00169 0.00009 -0.00016 27 4ZZ -0.00400 0.00010 0.00227 -0.00100 0.00033 28 4XY -0.00246 0.00538 0.00119 -0.00263 0.00001 29 4XZ -0.00290 0.00035 0.00158 -0.00045 0.00003 30 4YZ -0.00142 -0.00253 0.00031 0.00902 -0.00002 31 3 C 1S -0.00340 -0.00480 -0.00154 -0.00268 -0.00006 32 2S -0.02544 -0.00529 0.01620 -0.00364 0.00010 33 2PX -0.01041 -0.02065 0.00044 0.00744 -0.00061 34 2PY -0.09582 -0.00861 0.04641 -0.00385 0.00021 35 2PZ -0.01376 0.00420 0.01239 -0.03998 -0.00022 36 3S -0.01996 -0.01881 0.00446 0.00599 0.00018 37 3PX -0.00420 -0.00577 -0.00585 0.00486 -0.00138 38 3PY -0.03606 -0.00707 0.00693 0.00502 0.00028 39 3PZ -0.00107 0.01001 0.00465 -0.02352 -0.00041 40 4XX -0.00189 -0.00281 0.00083 0.00623 0.00001 41 4YY 0.00650 0.00058 -0.00408 0.00015 -0.00019 42 4ZZ -0.00203 0.00274 0.00184 -0.00616 0.00004 43 4XY -0.00230 -0.00051 0.00190 -0.00099 0.00027 44 4XZ 0.00019 0.00283 -0.00035 -0.00441 -0.00006 45 4YZ -0.00154 -0.00103 0.00113 0.00023 0.00009 46 4 C 1S 0.00367 -0.00353 -0.00167 0.01063 0.00014 47 2S -0.01588 0.00536 0.00776 -0.02543 -0.00021 48 2PX 0.00198 -0.01184 -0.01014 0.01567 0.00002 49 2PY -0.01739 -0.01509 -0.00491 0.00273 -0.00142 50 2PZ 0.05676 -0.00191 -0.02799 0.05486 0.00026 51 3S -0.03272 0.01328 0.01647 -0.05264 -0.00091 52 3PX 0.00125 -0.00143 -0.00201 0.00444 0.00014 53 3PY -0.01655 -0.01531 -0.00002 0.00959 -0.00101 54 3PZ 0.02784 -0.00124 -0.01596 0.03000 -0.00012 55 4XX 0.00228 -0.00015 -0.00076 0.00281 0.00005 56 4YY 0.00139 0.00040 -0.00137 -0.00155 -0.00005 57 4ZZ -0.00255 -0.00010 0.00190 -0.00051 0.00007 58 4XY 0.00070 0.00108 0.00107 -0.00064 0.00003 59 4XZ 0.00021 -0.00076 -0.00030 0.00214 -0.00001 60 4YZ -0.00021 0.00007 0.00099 -0.00108 -0.00003 61 5 C 1S 0.00839 0.00317 0.00113 0.01128 -0.00015 62 2S -0.00539 0.00004 -0.00899 -0.02178 -0.00053 63 2PX 0.02898 0.01282 0.02068 0.01343 0.00066 64 2PY 0.00561 0.00753 0.00153 -0.00294 0.00058 65 2PZ 0.00295 0.00238 0.03507 0.01456 0.00025 66 3S 0.01165 0.01148 -0.01492 -0.04490 -0.00043 67 3PX 0.01328 0.00631 0.01214 0.00041 0.00070 68 3PY -0.01026 0.00393 0.00264 -0.01611 0.00007 69 3PZ -0.00812 0.00008 0.01373 0.00449 0.00068 70 4XX 0.00165 0.00021 0.00174 0.00164 0.00003 71 4YY -0.00237 -0.00038 0.00018 -0.00209 -0.00017 72 4ZZ 0.00058 0.00050 -0.00081 0.00075 0.00029 73 4XY 0.00115 0.00051 0.00074 0.00044 0.00002 74 4XZ 0.00420 0.00208 0.00246 0.00392 -0.00008 75 4YZ -0.00018 0.00085 0.00186 -0.00097 0.00009 76 6 C 1S 0.02207 0.00300 -0.00578 0.00119 -0.00322 77 2S 0.00061 0.01844 0.00515 0.01022 0.00608 78 2PX -0.11298 -0.07614 -0.07672 -0.04438 0.00296 79 2PY -0.09555 -0.03887 0.00698 -0.02138 -0.00678 80 2PZ -0.02454 -0.02961 -0.04435 -0.00192 -0.00630 81 3S -0.05106 0.00722 -0.00340 0.00617 0.00625 82 3PX -0.02620 -0.02688 -0.03341 -0.01919 0.00074 83 3PY -0.01731 -0.00859 0.00277 -0.00598 -0.00276 84 3PZ 0.00720 -0.00470 -0.01836 -0.00296 -0.00319 85 4XX 0.00750 -0.00229 0.00270 0.00575 0.00028 86 4YY -0.00649 -0.00150 -0.00159 -0.00087 -0.00058 87 4ZZ 0.00132 0.00199 -0.00107 -0.00570 -0.00001 88 4XY 0.00648 0.00248 0.00028 0.00268 -0.00034 89 4XZ 0.00799 0.00487 0.00382 -0.00309 -0.00008 90 4YZ 0.00299 0.00234 0.00048 -0.00108 0.00011 91 7 H 1S 0.05755 0.00350 -0.03076 0.00151 -0.00071 92 2S 0.05643 0.00414 -0.03883 0.00252 -0.00118 93 8 H 1S -0.04530 0.00279 0.02016 0.00131 0.00136 94 2S -0.04360 0.01103 0.03482 0.00407 0.00287 95 9 H 1S 0.11510 -0.06147 0.04592 -0.03090 0.00468 96 2S 0.04512 -0.05292 0.02971 -0.02564 0.00479 97 10 H 1S -0.06393 -0.01711 0.00175 -0.00988 -0.00300 98 2S -0.05681 -0.01814 -0.00304 -0.01097 -0.00464 99 11 H 1S -0.01810 -0.00666 -0.00324 -0.01410 0.00021 100 2S -0.01880 -0.01469 -0.00113 -0.00159 0.00100 101 12 H 1S 0.02230 0.01307 0.02350 0.01040 0.00038 102 2S 0.03304 0.01580 0.02963 0.03486 0.00000 103 13 H 1S 0.01513 0.01064 0.00083 0.00123 0.00036 104 2S 0.01418 0.00279 0.00167 0.01613 0.00065 105 14 H 1S 0.01201 -0.00481 -0.01094 0.01841 0.00037 106 2S 0.00982 -0.01525 -0.01480 0.03146 0.00050 107 15 C 1S 0.00538 0.00569 -0.00375 -0.01052 -0.00013 108 2S -0.00631 -0.01246 0.00582 0.02568 0.00010 109 2PX 0.04538 0.03237 -0.01742 -0.02686 -0.00109 110 2PY -0.00587 0.00070 -0.00083 -0.01611 -0.00105 111 2PZ -0.01963 -0.01505 0.00315 0.01501 -0.00026 112 3S -0.02631 -0.02543 0.02313 0.04377 0.00001 113 3PX 0.00510 0.00170 -0.00530 -0.00084 -0.00043 114 3PY -0.00605 0.00847 0.00402 -0.02018 -0.00103 115 3PZ -0.01419 -0.00786 0.00979 0.00859 0.00051 116 4XX 0.00020 0.00235 -0.00010 -0.00128 -0.00001 117 4YY 0.00040 -0.00179 -0.00105 0.00096 0.00002 118 4ZZ 0.00043 0.00010 0.00091 -0.00023 0.00001 119 4XY 0.00082 -0.00030 0.00037 0.00141 -0.00020 120 4XZ 0.00418 0.00265 -0.00156 -0.00184 -0.00004 121 4YZ -0.00111 -0.00044 0.00019 0.00045 0.00019 122 16 O 1S -0.00455 -0.00269 0.00246 0.00257 -0.00007 123 2S 0.01073 0.00585 -0.00627 -0.00282 0.00028 124 2PX -0.03238 -0.02427 0.01115 0.02082 0.00028 125 2PY 0.03314 0.02396 -0.00972 0.01211 0.00006 126 2PZ 0.01257 -0.00025 0.00282 -0.00827 -0.00001 127 3S 0.01972 0.01764 -0.00823 -0.02364 -0.00008 128 3PX -0.02410 -0.01995 0.00931 0.02122 0.00026 129 3PY 0.02710 0.01929 -0.00639 0.00773 0.00001 130 3PZ 0.01212 -0.00025 0.00106 -0.00435 -0.00004 131 4XX 0.00040 -0.00060 0.00036 0.00161 0.00001 132 4YY 0.00063 0.00033 -0.00046 0.00147 0.00002 133 4ZZ -0.00149 -0.00097 0.00022 0.00038 0.00009 134 4XY -0.00155 -0.00125 0.00061 0.00090 0.00006 135 4XZ 0.00052 0.00052 -0.00009 -0.00006 0.00000 136 4YZ 0.00027 -0.00015 0.00008 0.00003 0.00004 137 17 C 1S 0.00294 0.00201 0.00103 -0.00008 -0.00012 138 2S -0.00678 -0.00403 -0.00317 0.00239 0.00039 139 2PX 0.01864 0.00881 0.00790 -0.00162 -0.00061 140 2PY -0.02004 -0.01205 -0.00372 -0.00663 0.00040 141 2PZ -0.00640 0.00185 -0.00068 -0.00950 -0.00046 142 3S -0.00700 -0.00410 -0.00692 -0.00107 0.00019 143 3PX 0.00143 0.00037 0.00359 -0.00086 0.00003 144 3PY 0.00224 0.00051 -0.00360 0.00041 0.00018 145 3PZ 0.00816 0.00788 0.00247 -0.00581 -0.00064 146 4XX 0.00401 0.00227 0.00132 -0.00007 -0.00015 147 4YY 0.00023 -0.00060 -0.00002 0.00091 0.00010 148 4ZZ -0.00434 -0.00182 -0.00098 -0.00083 0.00005 149 4XY 0.00107 0.00059 -0.00137 -0.00044 0.00007 150 4XZ -0.00088 -0.00005 -0.00038 -0.00059 -0.00004 151 4YZ 0.00368 0.00207 0.00065 0.00190 -0.00008 152 18 C 1S 0.01391 0.01499 0.00639 -0.00338 -0.00162 153 2S -0.02868 -0.03187 -0.01123 0.00869 0.00330 154 2PX 0.01712 0.01619 0.02648 -0.00479 -0.00826 155 2PY -0.01148 -0.00896 -0.00558 0.00852 0.00203 156 2PZ -0.02249 -0.01669 -0.00821 -0.00700 0.00487 157 3S -0.01082 -0.04879 -0.02558 0.03562 0.00348 158 3PX -0.00032 -0.00235 0.00314 0.00617 -0.00265 159 3PY -0.01411 -0.01140 0.00001 0.01436 0.00071 160 3PZ -0.00386 -0.01215 -0.00337 0.00277 0.00228 161 4XX -0.00039 0.00263 0.00208 -0.00248 0.00022 162 4YY -0.00059 -0.00100 0.00002 0.00139 -0.00022 163 4ZZ 0.00211 -0.00034 -0.00072 0.00166 -0.00017 164 4XY 0.00185 0.00106 0.00145 0.00085 -0.00016 165 4XZ 0.00328 0.00254 0.00303 -0.00046 -0.00045 166 4YZ 0.00043 0.00067 -0.00007 -0.00134 0.00002 167 19 H 1S -0.01791 -0.00645 -0.00457 -0.00457 0.00015 168 2S -0.03063 -0.01434 -0.00636 -0.00248 0.00070 169 20 H 1S 0.01971 0.01023 0.00640 0.00016 -0.00056 170 2S 0.03083 0.01775 0.00903 -0.00135 -0.00104 171 21 O 1S -0.00220 -0.00309 -0.00641 0.00144 0.00023 172 2S -0.00159 0.00163 0.01456 -0.00138 -0.00044 173 2PX -0.04394 -0.02981 -0.03402 -0.00730 0.00349 174 2PY 0.05522 0.02881 0.00127 0.01499 0.00017 175 2PZ 0.07136 0.03278 0.01417 0.02855 -0.00069 176 3S 0.01680 0.02940 0.02588 -0.02046 -0.00066 177 3PX -0.03510 -0.02879 -0.02474 0.00023 0.00246 178 3PY 0.03698 0.01710 -0.00121 0.01223 0.00014 179 3PZ 0.05330 0.02254 0.01261 0.02454 -0.00115 180 4XX -0.00013 -0.00134 -0.00018 0.00130 0.00011 181 4YY -0.00358 -0.00235 -0.00061 0.00019 0.00000 182 4ZZ -0.00016 -0.00067 -0.00030 0.00134 -0.00002 183 4XY 0.00090 0.00078 0.00127 -0.00025 -0.00017 184 4XZ -0.00119 -0.00052 0.00004 -0.00044 -0.00005 185 4YZ -0.00219 -0.00090 -0.00051 -0.00126 -0.00003 186 22 H 1S 0.00526 -0.00454 -0.00155 0.01347 -0.00133 187 2S 0.01674 0.00795 0.00317 0.00184 -0.00193 188 23 H 1S 0.00701 0.00300 0.00240 0.00220 0.00078 189 2S 0.00372 0.01070 0.00492 -0.01814 0.00116 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00001 0.00081 13 4XY 0.00004 0.00014 0.00146 14 4XZ -0.00032 -0.00007 -0.00026 0.00054 15 4YZ 0.00001 0.00017 0.00040 -0.00005 0.00087 16 2 C 1S -0.00601 0.00258 -0.00026 0.00067 -0.00016 17 2S 0.01075 -0.00559 -0.00001 -0.00160 -0.00002 18 2PX 0.00072 -0.00049 -0.01445 0.00060 0.00013 19 2PY 0.00494 -0.00813 -0.00082 -0.00262 -0.00038 20 2PZ 0.00058 -0.00123 0.00011 -0.00022 -0.01450 21 3S 0.01049 -0.00400 0.00246 -0.00290 0.00142 22 3PX -0.00007 0.00010 -0.00538 0.00035 0.00253 23 3PY 0.00169 -0.00227 0.00119 -0.00158 0.00031 24 3PZ 0.00009 -0.00100 0.00263 -0.00045 -0.00902 25 4XX -0.00016 0.00033 -0.00001 0.00003 0.00002 26 4YY -0.00007 -0.00037 0.00006 0.00016 0.00002 27 4ZZ -0.00037 0.00035 -0.00001 0.00004 -0.00004 28 4XY -0.00006 0.00001 0.00091 -0.00005 0.00074 29 4XZ 0.00016 0.00004 0.00005 0.00003 -0.00002 30 4YZ -0.00002 0.00004 0.00074 0.00002 -0.00017 31 3 C 1S -0.00069 -0.00006 0.00166 0.00000 0.00091 32 2S 0.00138 0.00017 -0.00338 -0.00022 -0.00191 33 2PX -0.00280 0.00036 0.00804 -0.00067 0.00511 34 2PY 0.00288 0.00006 -0.00494 0.00000 -0.00270 35 2PZ -0.00157 0.00001 0.00525 -0.00070 0.00070 36 3S 0.00085 0.00012 -0.00553 0.00041 -0.00289 37 3PX -0.00052 0.00002 0.00389 -0.00048 0.00265 38 3PY 0.00067 0.00001 -0.00265 0.00044 -0.00133 39 3PZ -0.00027 -0.00050 0.00240 -0.00070 0.00079 40 4XX 0.00021 -0.00002 0.00010 -0.00001 -0.00034 41 4YY -0.00008 -0.00014 0.00019 -0.00005 0.00010 42 4ZZ -0.00003 0.00009 -0.00004 0.00000 0.00037 43 4XY -0.00027 0.00018 0.00022 0.00004 0.00023 44 4XZ 0.00020 -0.00003 -0.00034 0.00002 0.00014 45 4YZ -0.00015 0.00014 0.00025 0.00005 -0.00008 46 4 C 1S -0.00015 -0.00040 0.00001 0.00006 -0.00026 47 2S 0.00033 0.00070 0.00031 -0.00022 0.00086 48 2PX 0.00053 -0.00075 -0.00049 -0.00027 -0.00047 49 2PY 0.00132 0.00016 0.00034 -0.00073 -0.00114 50 2PZ 0.00036 -0.00095 -0.00106 0.00001 -0.00028 51 3S 0.00145 0.00118 0.00030 -0.00060 0.00251 52 3PX 0.00009 -0.00018 -0.00010 0.00004 0.00025 53 3PY 0.00154 -0.00024 0.00036 -0.00089 -0.00138 54 3PZ 0.00037 -0.00058 -0.00104 0.00013 -0.00016 55 4XX 0.00002 -0.00007 -0.00004 0.00001 -0.00006 56 4YY -0.00007 0.00004 0.00005 0.00001 0.00013 57 4ZZ 0.00001 -0.00001 -0.00007 -0.00001 -0.00007 58 4XY 0.00001 -0.00004 0.00002 0.00001 0.00001 59 4XZ 0.00010 -0.00006 -0.00020 0.00000 -0.00029 60 4YZ 0.00006 -0.00016 0.00025 -0.00021 -0.00003 61 5 C 1S 0.00034 -0.00141 0.00071 -0.00061 -0.00069 62 2S -0.00114 0.00253 -0.00162 0.00154 0.00117 63 2PX 0.00128 -0.00288 0.00094 -0.00039 -0.00093 64 2PY -0.00073 0.00081 -0.00169 0.00115 0.00115 65 2PZ 0.00251 -0.00640 0.00387 -0.00691 -0.00302 66 3S -0.00226 0.00337 -0.00310 0.00193 0.00230 67 3PX 0.00046 -0.00130 -0.00006 0.00002 -0.00043 68 3PY 0.00015 0.00045 -0.00168 0.00031 0.00077 69 3PZ 0.00108 -0.00365 0.00265 -0.00330 -0.00139 70 4XX 0.00004 -0.00023 0.00010 -0.00020 -0.00014 71 4YY 0.00028 -0.00002 0.00003 -0.00016 0.00007 72 4ZZ -0.00026 0.00012 0.00002 0.00030 0.00009 73 4XY 0.00004 -0.00010 0.00004 -0.00002 -0.00006 74 4XZ -0.00005 -0.00009 0.00032 0.00017 0.00006 75 4YZ -0.00014 -0.00014 0.00002 -0.00015 -0.00013 76 6 C 1S 0.00122 0.00009 -0.00386 -0.00267 -0.00201 77 2S -0.00297 -0.00022 0.00690 0.00543 0.00372 78 2PX 0.00350 0.00026 -0.00738 -0.00547 -0.00627 79 2PY 0.01117 -0.00015 0.00305 -0.00523 0.00158 80 2PZ 0.00190 0.00805 -0.00644 0.00391 0.00180 81 3S -0.00265 -0.00102 0.00935 0.00367 0.00351 82 3PX 0.00166 -0.00085 -0.00372 -0.00209 -0.00301 83 3PY 0.00413 0.00082 0.00062 -0.00152 0.00103 84 3PZ 0.00098 0.00313 -0.00337 0.00185 0.00132 85 4XX -0.00030 -0.00028 -0.00008 0.00013 -0.00056 86 4YY 0.00076 -0.00008 0.00035 -0.00037 0.00019 87 4ZZ -0.00023 0.00028 -0.00057 0.00008 0.00022 88 4XY 0.00001 -0.00018 0.00027 0.00013 0.00012 89 4XZ -0.00011 -0.00018 -0.00004 0.00034 0.00039 90 4YZ -0.00003 -0.00037 0.00013 -0.00014 0.00008 91 7 H 1S -0.00103 -0.00037 0.00166 -0.00023 0.00093 92 2S -0.00095 -0.00067 0.00209 -0.00028 0.00126 93 8 H 1S 0.00145 0.00116 0.00832 0.00015 0.00417 94 2S -0.00152 0.00184 0.00859 0.00061 0.00422 95 9 H 1S -0.00243 -0.00319 -0.01270 0.00628 -0.00651 96 2S -0.00209 -0.00025 -0.01186 0.00423 -0.00598 97 10 H 1S 0.00670 -0.00057 0.00499 -0.00188 0.00258 98 2S 0.00698 -0.00099 0.00307 -0.00313 0.00153 99 11 H 1S -0.00052 0.00024 -0.00058 -0.00149 -0.00026 100 2S -0.00034 -0.00046 -0.00055 -0.00172 -0.00157 101 12 H 1S 0.00036 -0.00226 0.00135 -0.00097 -0.00062 102 2S 0.00021 -0.00238 0.00304 -0.00083 -0.00078 103 13 H 1S -0.00043 0.00040 0.00003 0.00044 0.00102 104 2S -0.00072 0.00031 0.00055 0.00062 0.00046 105 14 H 1S 0.00027 -0.00022 -0.00120 0.00016 -0.00044 106 2S 0.00025 -0.00027 -0.00191 0.00023 -0.00220 107 15 C 1S -0.00005 -0.00009 -0.00035 0.00029 0.00006 108 2S 0.00029 0.00029 0.00105 -0.00037 -0.00002 109 2PX 0.00027 0.00005 -0.00055 0.00065 -0.00012 110 2PY 0.00149 -0.00034 -0.00112 -0.00099 0.00099 111 2PZ 0.00030 -0.00003 0.00045 0.00002 0.00067 112 3S 0.00145 -0.00047 0.00361 -0.00168 -0.00118 113 3PX 0.00008 -0.00007 0.00050 0.00014 -0.00057 114 3PY 0.00143 -0.00020 -0.00084 -0.00073 0.00109 115 3PZ -0.00016 0.00003 0.00131 -0.00020 0.00014 116 4XX 0.00009 -0.00002 -0.00042 0.00009 0.00000 117 4YY -0.00004 -0.00003 0.00016 -0.00008 -0.00003 118 4ZZ -0.00008 0.00005 0.00020 0.00003 -0.00006 119 4XY 0.00006 0.00007 0.00012 0.00001 0.00014 120 4XZ 0.00002 0.00000 -0.00013 0.00004 0.00002 121 4YZ -0.00004 -0.00006 -0.00005 0.00000 -0.00017 122 16 O 1S -0.00007 0.00004 0.00036 -0.00004 -0.00003 123 2S 0.00006 -0.00009 -0.00070 0.00009 -0.00015 124 2PX -0.00029 -0.00035 0.00165 -0.00069 0.00064 125 2PY -0.00041 -0.00023 -0.00008 0.00050 0.00003 126 2PZ -0.00012 0.00010 0.00022 -0.00028 -0.00060 127 3S 0.00036 0.00009 -0.00298 0.00029 0.00101 128 3PX -0.00019 -0.00019 0.00179 -0.00054 0.00017 129 3PY -0.00036 -0.00009 -0.00024 0.00050 0.00015 130 3PZ -0.00004 0.00010 0.00025 -0.00017 -0.00071 131 4XX -0.00002 0.00002 0.00012 0.00001 -0.00005 132 4YY -0.00003 -0.00001 0.00007 0.00000 -0.00007 133 4ZZ -0.00005 -0.00001 0.00007 -0.00002 -0.00011 134 4XY -0.00006 -0.00001 0.00009 -0.00002 -0.00001 135 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00001 136 4YZ -0.00003 0.00000 0.00001 0.00000 -0.00006 137 17 C 1S -0.00002 -0.00014 -0.00006 0.00009 0.00013 138 2S -0.00017 0.00022 0.00016 -0.00007 -0.00040 139 2PX 0.00036 -0.00006 -0.00018 0.00032 0.00048 140 2PY 0.00032 0.00037 -0.00059 -0.00040 -0.00057 141 2PZ 0.00010 0.00008 -0.00028 0.00012 0.00054 142 3S -0.00016 0.00015 0.00005 -0.00020 -0.00029 143 3PX -0.00001 0.00008 -0.00008 0.00016 0.00014 144 3PY 0.00008 0.00008 -0.00047 -0.00010 -0.00026 145 3PZ 0.00017 0.00041 -0.00022 0.00024 0.00057 146 4XX 0.00008 0.00009 -0.00004 0.00009 0.00006 147 4YY -0.00004 -0.00002 0.00004 -0.00007 -0.00004 148 4ZZ -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 149 4XY -0.00004 -0.00007 -0.00007 -0.00001 -0.00008 150 4XZ 0.00002 0.00001 -0.00001 0.00000 0.00002 151 4YZ 0.00001 0.00002 0.00004 0.00005 0.00011 152 18 C 1S 0.00022 -0.00023 0.00002 0.00049 0.00119 153 2S -0.00083 -0.00033 -0.00018 -0.00156 -0.00256 154 2PX 0.00306 0.00304 -0.00042 0.00164 0.00365 155 2PY -0.00071 -0.00006 -0.00016 -0.00004 -0.00251 156 2PZ -0.00058 -0.00230 -0.00034 0.00002 -0.00257 157 3S -0.00180 0.00057 -0.00105 -0.00107 -0.00413 158 3PX 0.00114 0.00099 0.00004 0.00105 0.00065 159 3PY 0.00036 -0.00040 0.00008 -0.00060 -0.00207 160 3PZ -0.00045 -0.00030 -0.00123 0.00042 -0.00165 161 4XX -0.00023 -0.00019 0.00025 0.00019 0.00020 162 4YY 0.00029 -0.00004 0.00007 -0.00014 0.00000 163 4ZZ 0.00000 0.00031 -0.00019 0.00013 -0.00004 164 4XY -0.00010 0.00009 -0.00012 0.00011 0.00010 165 4XZ 0.00019 0.00008 0.00001 -0.00002 0.00023 166 4YZ 0.00011 -0.00006 0.00002 0.00000 0.00003 167 19 H 1S -0.00010 -0.00016 -0.00007 -0.00008 -0.00005 168 2S -0.00022 -0.00072 0.00004 -0.00028 -0.00038 169 20 H 1S 0.00032 0.00024 -0.00012 0.00035 0.00030 170 2S 0.00053 0.00033 -0.00022 0.00047 0.00064 171 21 O 1S 0.00011 0.00011 -0.00015 -0.00008 -0.00035 172 2S -0.00010 0.00019 0.00030 0.00025 0.00056 173 2PX -0.00128 -0.00175 -0.00039 -0.00157 -0.00235 174 2PY -0.00049 -0.00080 -0.00003 0.00030 0.00055 175 2PZ 0.00063 0.00126 0.00039 0.00023 0.00100 176 3S -0.00047 -0.00072 0.00104 0.00000 0.00266 177 3PX -0.00078 -0.00101 -0.00047 -0.00090 -0.00222 178 3PY -0.00037 -0.00043 -0.00009 0.00024 0.00028 179 3PZ 0.00068 0.00118 0.00040 0.00033 0.00080 180 4XX 0.00001 0.00002 -0.00005 -0.00001 -0.00018 181 4YY 0.00004 0.00006 0.00002 0.00000 -0.00009 182 4ZZ -0.00003 0.00008 -0.00001 0.00005 -0.00003 183 4XY 0.00007 0.00007 0.00002 0.00004 0.00012 184 4XZ 0.00000 0.00003 -0.00001 -0.00002 0.00002 185 4YZ 0.00001 -0.00005 -0.00001 -0.00001 0.00001 186 22 H 1S -0.00024 0.00179 -0.00041 -0.00013 -0.00001 187 2S -0.00024 0.00247 -0.00143 0.00097 0.00123 188 23 H 1S -0.00054 0.00009 0.00067 0.00002 -0.00092 189 2S -0.00083 0.00017 0.00035 0.00014 -0.00034 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.06274 0.32470 18 2PX 0.00265 0.00113 0.38939 19 2PY -0.00303 0.00581 0.00526 0.42582 20 2PZ 0.00125 0.00233 0.02653 0.00357 0.35080 21 3S -0.17164 0.26594 -0.00437 -0.02337 -0.00594 22 3PX -0.00291 -0.00557 0.15550 -0.00879 -0.04153 23 3PY 0.00439 -0.02373 -0.01481 0.13744 -0.00303 24 3PZ -0.00087 -0.00242 -0.04236 -0.00246 0.21436 25 4XX -0.01736 -0.00271 0.00048 -0.01450 -0.00068 26 4YY -0.01750 -0.00161 -0.00371 0.01152 -0.00164 27 4ZZ -0.01250 -0.01263 -0.00010 -0.00393 0.00080 28 4XY -0.00232 0.00445 -0.01117 -0.00341 -0.01231 29 4XZ -0.00373 0.00759 -0.00068 -0.00849 0.00070 30 4YZ -0.00114 0.00231 -0.01238 -0.00179 0.00672 31 3 C 1S 0.01212 -0.02357 -0.05005 0.02635 -0.02638 32 2S -0.02016 0.03692 0.09922 -0.05851 0.05316 33 2PX 0.05711 -0.11884 -0.19560 0.12579 -0.12698 34 2PY -0.02780 0.05339 0.09788 -0.05294 0.05247 35 2PZ 0.02910 -0.06317 -0.12596 0.06424 -0.01468 36 3S -0.00686 0.02052 0.11481 -0.03211 0.06021 37 3PX 0.01230 -0.03083 -0.07730 0.06441 -0.05443 38 3PY -0.01154 0.02424 0.04435 -0.00920 0.02362 39 3PZ 0.00605 -0.01641 -0.04534 0.03227 -0.01024 40 4XX -0.00364 0.00663 -0.00336 -0.00613 0.00717 41 4YY 0.00124 -0.00251 -0.00170 0.00921 -0.00091 42 4ZZ 0.00075 -0.00224 -0.00091 -0.00034 -0.00929 43 4XY 0.00380 -0.00733 -0.00732 -0.00315 -0.00627 44 4XZ -0.00414 0.00796 0.00843 -0.00588 -0.00266 45 4YZ 0.00212 -0.00413 -0.00656 -0.00137 0.00084 46 4 C 1S -0.00286 0.00491 0.00393 -0.00194 0.01042 47 2S 0.00451 -0.01372 -0.01094 0.00489 -0.02666 48 2PX -0.00719 0.01973 0.01273 -0.00917 0.01298 49 2PY -0.00107 0.00356 0.00155 0.00198 0.00268 50 2PZ -0.00928 0.02517 0.03431 -0.00678 0.01261 51 3S 0.01127 -0.01692 -0.00803 -0.00015 -0.06511 52 3PX -0.00672 0.00958 0.00501 -0.01306 -0.00291 53 3PY -0.00114 0.00665 0.00256 0.00008 0.02279 54 3PZ -0.00895 0.01631 0.03121 0.00305 0.01016 55 4XX -0.00105 0.00170 0.00106 -0.00096 0.00207 56 4YY 0.00023 -0.00101 -0.00128 0.00139 -0.00356 57 4ZZ -0.00040 0.00032 0.00214 -0.00213 0.00212 58 4XY 0.00024 -0.00067 -0.00010 -0.00030 -0.00027 59 4XZ -0.00167 0.00389 0.00558 -0.00301 0.00750 60 4YZ 0.00024 -0.00091 -0.00289 0.00141 0.00075 61 5 C 1S -0.00191 0.00373 -0.00218 0.00181 0.01473 62 2S 0.00368 -0.00598 0.00784 -0.00423 -0.03304 63 2PX -0.00113 0.00319 -0.00813 0.00455 0.02082 64 2PY -0.00362 0.00781 0.01989 -0.00818 -0.00038 65 2PZ -0.00520 0.00799 -0.01746 0.01305 0.05450 66 3S 0.00680 -0.01571 0.01134 -0.01140 -0.07427 67 3PX 0.00107 0.00030 0.00198 -0.00528 0.00603 68 3PY -0.00237 0.00678 0.02264 -0.00458 -0.01041 69 3PZ -0.00345 0.00584 -0.00897 0.01290 0.03044 70 4XX -0.00032 0.00050 -0.00081 0.00002 0.00314 71 4YY -0.00019 0.00029 0.00059 0.00139 -0.00208 72 4ZZ 0.00044 -0.00070 0.00032 -0.00223 -0.00034 73 4XY -0.00002 -0.00020 -0.00096 0.00104 0.00102 74 4XZ 0.00005 -0.00021 -0.00115 -0.00043 0.00305 75 4YZ 0.00021 -0.00089 -0.00135 -0.00028 0.00107 76 6 C 1S -0.00328 0.00743 0.00505 0.01005 0.00230 77 2S 0.00883 -0.01853 -0.01246 -0.03047 -0.00784 78 2PX -0.00935 0.02750 0.00595 0.03377 0.02082 79 2PY -0.01232 0.02714 0.00747 0.03468 0.00320 80 2PZ -0.00516 0.01529 0.02610 0.01587 -0.02918 81 3S 0.00350 -0.01297 -0.04540 -0.02084 -0.00430 82 3PX -0.00733 0.01677 0.01626 0.03581 0.01675 83 3PY -0.00281 0.00901 0.00697 -0.00125 -0.00745 84 3PZ -0.00442 0.00999 0.02699 0.01670 -0.01879 85 4XX 0.00054 -0.00120 -0.00490 -0.00160 0.00796 86 4YY -0.00154 0.00362 0.00165 0.00698 0.00069 87 4ZZ 0.00049 -0.00094 0.00340 -0.00184 -0.00862 88 4XY -0.00122 0.00231 0.00068 0.00622 0.00155 89 4XZ 0.00022 -0.00068 0.00318 -0.00013 -0.00636 90 4YZ -0.00063 0.00110 0.00124 0.00312 -0.00100 91 7 H 1S 0.00890 -0.01774 -0.01757 0.03275 -0.01022 92 2S 0.00911 -0.01737 -0.02909 0.05998 -0.01693 93 8 H 1S -0.06201 0.11617 -0.19297 -0.14937 -0.09778 94 2S -0.01602 0.03021 -0.17501 -0.12961 -0.08768 95 9 H 1S 0.01310 -0.02679 0.01741 -0.04209 0.00915 96 2S 0.01608 -0.02718 0.04657 -0.07988 0.02218 97 10 H 1S -0.00794 0.01690 0.00174 0.02937 0.00055 98 2S -0.01070 0.02254 0.01005 0.05364 0.00614 99 11 H 1S -0.00052 0.00081 0.00547 -0.00258 -0.00344 100 2S -0.00083 0.00162 -0.00295 -0.00739 0.01825 101 12 H 1S -0.00036 0.00001 -0.00872 0.00134 0.02057 102 2S 0.00013 -0.00263 -0.02495 0.00356 0.03950 103 13 H 1S 0.00362 -0.00996 -0.00477 0.00459 -0.02003 104 2S 0.00393 -0.00965 -0.01947 -0.00110 -0.00762 105 14 H 1S -0.00778 0.01910 0.02450 -0.01325 0.01593 106 2S -0.01010 0.02766 0.03607 -0.01878 0.05430 107 15 C 1S -0.00392 0.00658 0.01416 -0.00338 -0.00129 108 2S 0.00751 -0.01604 -0.03444 0.00883 0.00305 109 2PX -0.00801 0.02326 0.02209 -0.00400 0.01174 110 2PY -0.00324 0.00751 0.01292 -0.00278 0.00087 111 2PZ 0.00350 -0.00503 -0.01515 0.00366 -0.01804 112 3S 0.01322 -0.02471 -0.07869 0.00591 0.03269 113 3PX -0.00762 0.00710 -0.00379 0.00153 0.01714 114 3PY -0.00248 0.00772 0.02094 -0.00353 -0.01165 115 3PZ 0.00184 -0.00857 -0.02976 -0.01152 -0.00692 116 4XX -0.00216 0.00451 0.01138 -0.00445 -0.00005 117 4YY 0.00031 -0.00124 -0.00409 0.00166 0.00115 118 4ZZ 0.00044 -0.00170 -0.00468 0.00074 0.00096 119 4XY 0.00043 -0.00100 -0.00144 0.00104 -0.00159 120 4XZ -0.00116 0.00240 0.00351 -0.00099 -0.00030 121 4YZ 0.00004 0.00011 0.00002 -0.00097 0.00227 122 16 O 1S 0.00129 -0.00334 -0.00786 0.00278 0.00033 123 2S -0.00361 0.00747 0.01418 -0.00732 0.00296 124 2PX 0.01063 -0.02738 -0.04396 0.01896 -0.01282 125 2PY 0.00087 0.00524 0.00445 0.00060 -0.00381 126 2PZ -0.00100 -0.00131 -0.00186 -0.00262 0.01765 127 3S -0.00372 0.01796 0.06141 -0.01304 -0.01753 128 3PX 0.00721 -0.02158 -0.04381 0.01194 -0.00244 129 3PY 0.00041 0.00458 0.00855 -0.00103 -0.00459 130 3PZ -0.00208 0.00062 -0.00325 -0.00274 0.01951 131 4XX 0.00008 -0.00081 -0.00286 0.00050 0.00080 132 4YY -0.00033 -0.00013 -0.00122 -0.00003 0.00109 133 4ZZ -0.00027 -0.00067 -0.00185 -0.00051 0.00169 134 4XY 0.00039 -0.00135 -0.00209 0.00059 -0.00030 135 4XZ 0.00007 0.00009 0.00035 -0.00002 -0.00010 136 4YZ -0.00005 -0.00010 -0.00023 -0.00034 0.00089 137 17 C 1S -0.00033 0.00021 0.00126 -0.00138 -0.00008 138 2S 0.00094 -0.00181 -0.00456 0.00075 0.00211 139 2PX -0.00176 0.00336 0.00673 -0.00271 -0.00192 140 2PY -0.00325 0.00534 0.00854 -0.00409 0.00689 141 2PZ 0.00007 0.00034 0.00477 -0.00064 -0.00844 142 3S 0.00114 -0.00173 -0.00628 0.01146 -0.00356 143 3PX 0.00079 -0.00128 -0.00098 -0.00585 -0.00093 144 3PY -0.00157 0.00365 0.00610 -0.00227 0.00324 145 3PZ -0.00090 0.00152 0.00808 -0.00168 -0.00585 146 4XX -0.00051 0.00112 0.00221 -0.00111 -0.00006 147 4YY 0.00036 -0.00095 -0.00173 0.00033 0.00072 148 4ZZ 0.00017 -0.00025 -0.00072 0.00013 -0.00054 149 4XY -0.00013 0.00066 0.00062 -0.00043 0.00103 150 4XZ -0.00008 0.00028 0.00061 0.00024 -0.00059 151 4YZ 0.00029 -0.00035 -0.00029 0.00044 -0.00131 152 18 C 1S -0.00168 0.00294 0.01061 0.00238 -0.01214 153 2S 0.00267 -0.00443 -0.02345 -0.00467 0.03134 154 2PX -0.00575 0.01035 0.03010 0.01242 -0.03323 155 2PY -0.00357 0.00849 0.00862 -0.00672 0.02060 156 2PZ 0.00136 -0.00047 -0.01261 -0.00453 0.02026 157 3S 0.00679 -0.01181 -0.04302 -0.01456 0.05527 158 3PX -0.00139 0.00554 0.00596 0.00608 0.00388 159 3PY -0.00273 0.00758 -0.00099 -0.00159 0.02970 160 3PZ 0.00395 -0.00338 -0.00375 -0.01617 0.01276 161 4XX 0.00020 -0.00060 0.00208 -0.00186 -0.00287 162 4YY -0.00014 0.00045 -0.00135 0.00159 0.00180 163 4ZZ -0.00015 0.00029 0.00020 -0.00043 0.00042 164 4XY 0.00003 -0.00053 0.00069 -0.00003 -0.00188 165 4XZ -0.00044 0.00051 0.00219 0.00080 -0.00283 166 4YZ -0.00028 0.00055 0.00079 0.00062 -0.00014 167 19 H 1S 0.00087 -0.00077 -0.00177 0.00108 -0.00305 168 2S 0.00145 -0.00190 -0.00652 -0.00009 0.00020 169 20 H 1S -0.00206 0.00422 0.00883 -0.00332 -0.00039 170 2S -0.00382 0.00747 0.01734 -0.00404 -0.00178 171 21 O 1S -0.00024 0.00111 -0.00127 0.00023 0.00414 172 2S 0.00092 -0.00320 0.00128 -0.00143 -0.00615 173 2PX 0.00242 -0.00345 -0.02317 0.00061 0.02632 174 2PY 0.00232 -0.00158 -0.00439 -0.00068 -0.00110 175 2PZ -0.00027 -0.00156 0.00190 0.00058 -0.00258 176 3S 0.00043 -0.00555 0.01059 0.00049 -0.03721 177 3PX 0.00238 -0.00259 -0.01940 -0.00230 0.02823 178 3PY 0.00202 -0.00219 -0.00640 0.00076 0.00016 179 3PZ -0.00035 -0.00074 -0.00024 0.00095 0.00060 180 4XX -0.00004 0.00019 -0.00069 -0.00019 0.00232 181 4YY 0.00003 -0.00001 -0.00040 -0.00011 0.00139 182 4ZZ 0.00027 -0.00046 -0.00072 -0.00047 0.00078 183 4XY -0.00008 0.00010 0.00067 0.00020 -0.00129 184 4XZ -0.00003 0.00007 0.00037 -0.00004 -0.00026 185 4YZ -0.00001 0.00015 0.00014 0.00023 -0.00022 186 22 H 1S -0.00016 0.00008 0.00103 -0.00174 0.00279 187 2S 0.00077 -0.00152 0.01464 -0.00842 -0.02326 188 23 H 1S 0.00207 -0.00665 -0.01542 0.00152 0.01474 189 2S 0.00135 -0.00538 -0.01010 -0.00861 -0.00283 21 22 23 24 25 21 3S 0.27553 22 3PX 0.01153 0.07844 23 3PY -0.01845 -0.00829 0.05822 24 3PZ 0.00078 -0.04673 -0.00039 0.14287 25 4XX -0.00046 0.00009 -0.00360 -0.00014 0.00099 26 4YY -0.00254 -0.00138 0.00281 -0.00047 -0.00040 27 4ZZ -0.00854 0.00048 0.00002 0.00036 0.00026 28 4XY 0.00631 -0.00184 -0.00036 -0.00565 0.00007 29 4XZ 0.00740 -0.00003 -0.00266 0.00025 0.00024 30 4YZ 0.00224 -0.00614 -0.00024 0.00632 0.00013 31 3 C 1S 0.02207 0.00300 0.00578 0.00119 -0.00322 32 2S 0.00060 0.01844 -0.00515 0.01022 0.00608 33 2PX -0.11297 -0.07612 0.07673 -0.04437 0.00296 34 2PY 0.09555 0.03888 0.00697 0.02139 0.00678 35 2PZ -0.02453 -0.02960 0.04436 -0.00191 -0.00630 36 3S -0.05106 0.00722 0.00339 0.00617 0.00625 37 3PX -0.02620 -0.02688 0.03341 -0.01918 0.00074 38 3PY 0.01731 0.00859 0.00277 0.00598 0.00276 39 3PZ 0.00720 -0.00470 0.01837 -0.00296 -0.00319 40 4XX 0.00749 -0.00229 -0.00270 0.00575 0.00028 41 4YY -0.00649 -0.00150 0.00159 -0.00087 -0.00058 42 4ZZ 0.00132 0.00199 0.00107 -0.00570 -0.00001 43 4XY -0.00649 -0.00248 0.00028 -0.00268 0.00034 44 4XZ 0.00799 0.00487 -0.00382 -0.00309 -0.00008 45 4YZ -0.00299 -0.00234 0.00048 0.00109 -0.00011 46 4 C 1S 0.00839 0.00317 -0.00113 0.01128 -0.00015 47 2S -0.00539 0.00004 0.00899 -0.02178 -0.00052 48 2PX 0.02898 0.01282 -0.02068 0.01343 0.00066 49 2PY -0.00562 -0.00753 0.00154 0.00294 -0.00058 50 2PZ 0.00295 0.00237 -0.03507 0.01455 0.00025 51 3S 0.01165 0.01148 0.01493 -0.04490 -0.00043 52 3PX 0.01329 0.00631 -0.01214 0.00042 0.00070 53 3PY 0.01026 -0.00393 0.00264 0.01611 -0.00007 54 3PZ -0.00812 0.00008 -0.01373 0.00449 0.00068 55 4XX 0.00165 0.00021 -0.00174 0.00164 0.00003 56 4YY -0.00237 -0.00038 -0.00018 -0.00209 -0.00017 57 4ZZ 0.00058 0.00050 0.00081 0.00075 0.00029 58 4XY -0.00115 -0.00051 0.00074 -0.00044 -0.00002 59 4XZ 0.00420 0.00208 -0.00246 0.00392 -0.00008 60 4YZ 0.00018 -0.00085 0.00186 0.00097 -0.00009 61 5 C 1S 0.00367 -0.00353 0.00167 0.01063 0.00014 62 2S -0.01588 0.00536 -0.00776 -0.02543 -0.00021 63 2PX 0.00198 -0.01184 0.01014 0.01567 0.00002 64 2PY 0.01738 0.01509 -0.00491 -0.00274 0.00142 65 2PZ 0.05676 -0.00190 0.02799 0.05486 0.00026 66 3S -0.03272 0.01328 -0.01647 -0.05264 -0.00091 67 3PX 0.00126 -0.00143 0.00201 0.00444 0.00014 68 3PY 0.01654 0.01531 -0.00003 -0.00959 0.00101 69 3PZ 0.02784 -0.00124 0.01596 0.03000 -0.00012 70 4XX 0.00228 -0.00015 0.00076 0.00281 0.00005 71 4YY 0.00139 0.00040 0.00137 -0.00155 -0.00005 72 4ZZ -0.00255 -0.00010 -0.00190 -0.00051 0.00007 73 4XY -0.00070 -0.00108 0.00107 0.00064 -0.00003 74 4XZ 0.00021 -0.00076 0.00030 0.00214 -0.00001 75 4YZ 0.00021 -0.00007 0.00099 0.00108 0.00003 76 6 C 1S -0.00339 -0.00480 0.00155 -0.00268 -0.00006 77 2S -0.02544 -0.00529 -0.01620 -0.00364 0.00010 78 2PX -0.01040 -0.02065 -0.00044 0.00744 -0.00061 79 2PY 0.09582 0.00862 0.04641 0.00385 -0.00021 80 2PZ -0.01375 0.00420 -0.01238 -0.03998 -0.00022 81 3S -0.01995 -0.01881 -0.00446 0.00599 0.00019 82 3PX -0.00419 -0.00577 0.00585 0.00485 -0.00139 83 3PY 0.03606 0.00707 0.00693 -0.00501 -0.00028 84 3PZ -0.00107 0.01001 -0.00465 -0.02352 -0.00041 85 4XX -0.00189 -0.00281 -0.00083 0.00623 0.00001 86 4YY 0.00650 0.00058 0.00408 0.00015 -0.00019 87 4ZZ -0.00203 0.00274 -0.00184 -0.00616 0.00004 88 4XY 0.00230 0.00051 0.00190 0.00099 -0.00027 89 4XZ 0.00019 0.00283 0.00035 -0.00441 -0.00006 90 4YZ 0.00154 0.00103 0.00113 -0.00023 -0.00009 91 7 H 1S -0.06393 -0.01711 -0.00175 -0.00988 -0.00300 92 2S -0.05681 -0.01815 0.00305 -0.01097 -0.00464 93 8 H 1S 0.11510 -0.06147 -0.04591 -0.03090 0.00469 94 2S 0.04512 -0.05292 -0.02970 -0.02564 0.00479 95 9 H 1S -0.04530 0.00279 -0.02016 0.00131 0.00136 96 2S -0.04360 0.01103 -0.03482 0.00407 0.00287 97 10 H 1S 0.05755 0.00351 0.03076 0.00151 -0.00071 98 2S 0.05643 0.00415 0.03883 0.00252 -0.00118 99 11 H 1S 0.01513 0.01064 -0.00083 0.00123 0.00036 100 2S 0.01418 0.00279 -0.00167 0.01613 0.00065 101 12 H 1S 0.01201 -0.00481 0.01094 0.01841 0.00037 102 2S 0.00982 -0.01525 0.01480 0.03146 0.00050 103 13 H 1S -0.01810 -0.00666 0.00324 -0.01410 0.00021 104 2S -0.01880 -0.01469 0.00113 -0.00159 0.00100 105 14 H 1S 0.02230 0.01307 -0.02350 0.01040 0.00038 106 2S 0.03304 0.01579 -0.02964 0.03486 -0.00001 107 15 C 1S 0.01391 0.01499 -0.00639 -0.00338 -0.00162 108 2S -0.02867 -0.03187 0.01122 0.00869 0.00330 109 2PX 0.01712 0.01619 -0.02648 -0.00479 -0.00826 110 2PY 0.01148 0.00895 -0.00558 -0.00851 -0.00204 111 2PZ -0.02250 -0.01669 0.00821 -0.00700 0.00487 112 3S -0.01082 -0.04879 0.02558 0.03562 0.00348 113 3PX -0.00032 -0.00235 -0.00314 0.00617 -0.00265 114 3PY 0.01411 0.01140 0.00001 -0.01436 -0.00071 115 3PZ -0.00387 -0.01215 0.00337 0.00277 0.00228 116 4XX -0.00039 0.00262 -0.00208 -0.00248 0.00022 117 4YY -0.00059 -0.00100 -0.00002 0.00139 -0.00022 118 4ZZ 0.00211 -0.00034 0.00072 0.00166 -0.00017 119 4XY -0.00185 -0.00106 0.00145 -0.00085 0.00016 120 4XZ 0.00328 0.00253 -0.00303 -0.00046 -0.00045 121 4YZ -0.00043 -0.00067 -0.00007 0.00134 -0.00002 122 16 O 1S -0.00220 -0.00309 0.00641 0.00144 0.00023 123 2S -0.00159 0.00163 -0.01455 -0.00138 -0.00044 124 2PX -0.04393 -0.02980 0.03403 -0.00729 0.00349 125 2PY -0.05523 -0.02881 0.00127 -0.01499 -0.00017 126 2PZ 0.07135 0.03278 -0.01418 0.02855 -0.00069 127 3S 0.01679 0.02939 -0.02588 -0.02047 -0.00066 128 3PX -0.03509 -0.02878 0.02475 0.00024 0.00246 129 3PY -0.03698 -0.01711 -0.00121 -0.01223 -0.00014 130 3PZ 0.05329 0.02254 -0.01262 0.02453 -0.00115 131 4XX -0.00013 -0.00134 0.00018 0.00130 0.00011 132 4YY -0.00358 -0.00235 0.00061 0.00018 0.00000 133 4ZZ -0.00016 -0.00067 0.00030 0.00134 -0.00002 134 4XY -0.00090 -0.00078 0.00127 0.00025 0.00017 135 4XZ -0.00119 -0.00052 -0.00004 -0.00044 -0.00005 136 4YZ 0.00219 0.00090 -0.00051 0.00126 0.00003 137 17 C 1S 0.00294 0.00201 -0.00103 -0.00008 -0.00012 138 2S -0.00678 -0.00403 0.00317 0.00239 0.00039 139 2PX 0.01864 0.00881 -0.00789 -0.00162 -0.00061 140 2PY 0.02004 0.01205 -0.00372 0.00663 -0.00040 141 2PZ -0.00640 0.00185 0.00068 -0.00950 -0.00046 142 3S -0.00700 -0.00410 0.00692 -0.00107 0.00019 143 3PX 0.00143 0.00037 -0.00359 -0.00086 0.00003 144 3PY -0.00224 -0.00051 -0.00360 -0.00041 -0.00018 145 3PZ 0.00815 0.00788 -0.00247 -0.00581 -0.00064 146 4XX 0.00400 0.00227 -0.00132 -0.00007 -0.00015 147 4YY 0.00023 -0.00060 0.00002 0.00092 0.00010 148 4ZZ -0.00435 -0.00182 0.00098 -0.00083 0.00005 149 4XY -0.00107 -0.00059 -0.00137 0.00044 -0.00007 150 4XZ -0.00088 -0.00005 0.00038 -0.00059 -0.00004 151 4YZ -0.00368 -0.00207 0.00065 -0.00190 0.00008 152 18 C 1S 0.00537 0.00569 0.00375 -0.01052 -0.00013 153 2S -0.00631 -0.01246 -0.00583 0.02568 0.00010 154 2PX 0.04537 0.03237 0.01742 -0.02685 -0.00109 155 2PY 0.00587 -0.00070 -0.00084 0.01611 0.00105 156 2PZ -0.01963 -0.01505 -0.00316 0.01500 -0.00026 157 3S -0.02630 -0.02543 -0.02314 0.04376 0.00001 158 3PX 0.00509 0.00170 0.00530 -0.00084 -0.00043 159 3PY 0.00605 -0.00847 0.00402 0.02018 0.00103 160 3PZ -0.01419 -0.00786 -0.00979 0.00859 0.00051 161 4XX 0.00020 0.00235 0.00010 -0.00128 0.00000 162 4YY 0.00041 -0.00179 0.00105 0.00096 0.00002 163 4ZZ 0.00043 0.00010 -0.00091 -0.00023 0.00001 164 4XY -0.00082 0.00030 0.00037 -0.00141 0.00020 165 4XZ 0.00418 0.00265 0.00156 -0.00184 -0.00004 166 4YZ 0.00111 0.00044 0.00019 -0.00045 -0.00019 167 19 H 1S -0.01791 -0.00645 0.00457 -0.00457 0.00015 168 2S -0.03063 -0.01434 0.00636 -0.00248 0.00070 169 20 H 1S 0.01970 0.01023 -0.00640 0.00016 -0.00056 170 2S 0.03083 0.01775 -0.00903 -0.00135 -0.00104 171 21 O 1S -0.00455 -0.00269 -0.00246 0.00257 -0.00007 172 2S 0.01073 0.00585 0.00627 -0.00282 0.00028 173 2PX -0.03237 -0.02427 -0.01114 0.02082 0.00028 174 2PY -0.03314 -0.02396 -0.00972 -0.01211 -0.00006 175 2PZ 0.01256 -0.00026 -0.00282 -0.00827 -0.00001 176 3S 0.01972 0.01764 0.00823 -0.02364 -0.00008 177 3PX -0.02409 -0.01995 -0.00931 0.02121 0.00025 178 3PY -0.02710 -0.01929 -0.00638 -0.00773 -0.00001 179 3PZ 0.01211 -0.00026 -0.00106 -0.00435 -0.00004 180 4XX 0.00040 -0.00060 -0.00036 0.00161 0.00001 181 4YY 0.00063 0.00033 0.00046 0.00147 0.00002 182 4ZZ -0.00149 -0.00097 -0.00022 0.00038 0.00009 183 4XY 0.00155 0.00125 0.00061 -0.00090 -0.00006 184 4XZ 0.00052 0.00053 0.00009 -0.00006 0.00000 185 4YZ -0.00027 0.00015 0.00008 -0.00003 -0.00004 186 22 H 1S 0.00701 0.00300 -0.00240 0.00220 0.00078 187 2S 0.00371 0.01069 -0.00492 -0.01814 0.00116 188 23 H 1S 0.00526 -0.00454 0.00154 0.01347 -0.00133 189 2S 0.01674 0.00795 -0.00317 0.00184 -0.00192 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00001 0.00081 28 4XY -0.00004 -0.00014 0.00146 29 4XZ -0.00032 -0.00007 0.00026 0.00054 30 4YZ -0.00001 -0.00017 0.00040 0.00005 0.00087 31 3 C 1S 0.00122 0.00009 0.00386 -0.00267 0.00201 32 2S -0.00296 -0.00022 -0.00690 0.00543 -0.00372 33 2PX 0.00350 0.00026 0.00738 -0.00547 0.00627 34 2PY -0.01117 0.00015 0.00305 0.00523 0.00158 35 2PZ 0.00190 0.00805 0.00644 0.00391 -0.00180 36 3S -0.00265 -0.00102 -0.00935 0.00367 -0.00351 37 3PX 0.00166 -0.00085 0.00372 -0.00209 0.00301 38 3PY -0.00413 -0.00082 0.00062 0.00152 0.00103 39 3PZ 0.00098 0.00313 0.00337 0.00185 -0.00132 40 4XX -0.00030 -0.00028 0.00008 0.00013 0.00056 41 4YY 0.00076 -0.00008 -0.00035 -0.00037 -0.00019 42 4ZZ -0.00023 0.00028 0.00057 0.00008 -0.00022 43 4XY -0.00001 0.00018 0.00027 -0.00013 0.00012 44 4XZ -0.00011 -0.00018 0.00004 0.00034 -0.00039 45 4YZ 0.00003 0.00037 0.00013 0.00014 0.00008 46 4 C 1S 0.00034 -0.00141 -0.00071 -0.00061 0.00069 47 2S -0.00114 0.00253 0.00162 0.00154 -0.00117 48 2PX 0.00128 -0.00288 -0.00094 -0.00039 0.00093 49 2PY 0.00073 -0.00080 -0.00169 -0.00115 0.00115 50 2PZ 0.00251 -0.00640 -0.00387 -0.00691 0.00302 51 3S -0.00226 0.00337 0.00310 0.00193 -0.00230 52 3PX 0.00046 -0.00130 0.00006 0.00002 0.00043 53 3PY -0.00015 -0.00045 -0.00168 -0.00031 0.00077 54 3PZ 0.00108 -0.00365 -0.00265 -0.00330 0.00139 55 4XX 0.00004 -0.00023 -0.00010 -0.00020 0.00014 56 4YY 0.00028 -0.00002 -0.00003 -0.00016 -0.00007 57 4ZZ -0.00026 0.00012 -0.00002 0.00030 -0.00009 58 4XY -0.00004 0.00010 0.00004 0.00002 -0.00006 59 4XZ -0.00005 -0.00009 -0.00032 0.00017 -0.00006 60 4YZ 0.00014 0.00014 0.00002 0.00015 -0.00013 61 5 C 1S -0.00015 -0.00040 -0.00001 0.00006 0.00026 62 2S 0.00033 0.00070 -0.00031 -0.00022 -0.00086 63 2PX 0.00053 -0.00075 0.00049 -0.00027 0.00047 64 2PY -0.00132 -0.00016 0.00034 0.00073 -0.00114 65 2PZ 0.00036 -0.00095 0.00106 0.00001 0.00028 66 3S 0.00145 0.00118 -0.00030 -0.00060 -0.00251 67 3PX 0.00009 -0.00018 0.00010 0.00004 -0.00025 68 3PY -0.00154 0.00024 0.00036 0.00089 -0.00138 69 3PZ 0.00037 -0.00058 0.00104 0.00013 0.00016 70 4XX 0.00002 -0.00007 0.00004 0.00001 0.00006 71 4YY -0.00007 0.00004 -0.00005 0.00001 -0.00013 72 4ZZ 0.00001 -0.00001 0.00007 -0.00001 0.00007 73 4XY -0.00001 0.00004 0.00002 -0.00001 0.00001 74 4XZ 0.00010 -0.00006 0.00020 0.00000 0.00029 75 4YZ -0.00006 0.00016 0.00025 0.00021 -0.00003 76 6 C 1S -0.00069 -0.00006 -0.00166 0.00000 -0.00091 77 2S 0.00138 0.00017 0.00338 -0.00022 0.00191 78 2PX -0.00279 0.00036 -0.00804 -0.00067 -0.00511 79 2PY -0.00288 -0.00006 -0.00494 0.00000 -0.00270 80 2PZ -0.00157 0.00001 -0.00525 -0.00070 -0.00070 81 3S 0.00085 0.00012 0.00553 0.00041 0.00289 82 3PX -0.00052 0.00002 -0.00389 -0.00048 -0.00265 83 3PY -0.00067 -0.00001 -0.00265 -0.00044 -0.00133 84 3PZ -0.00027 -0.00050 -0.00240 -0.00070 -0.00079 85 4XX 0.00021 -0.00002 -0.00010 -0.00001 0.00034 86 4YY -0.00008 -0.00014 -0.00019 -0.00005 -0.00010 87 4ZZ -0.00003 0.00009 0.00004 0.00000 -0.00037 88 4XY 0.00027 -0.00018 0.00022 -0.00004 0.00023 89 4XZ 0.00020 -0.00003 0.00034 0.00002 -0.00014 90 4YZ 0.00015 -0.00014 0.00025 -0.00005 -0.00008 91 7 H 1S 0.00670 -0.00057 -0.00499 -0.00188 -0.00258 92 2S 0.00698 -0.00099 -0.00307 -0.00313 -0.00153 93 8 H 1S -0.00243 -0.00319 0.01270 0.00628 0.00651 94 2S -0.00210 -0.00025 0.01186 0.00423 0.00598 95 9 H 1S 0.00145 0.00116 -0.00832 0.00015 -0.00417 96 2S -0.00152 0.00184 -0.00859 0.00061 -0.00422 97 10 H 1S -0.00103 -0.00037 -0.00166 -0.00023 -0.00093 98 2S -0.00095 -0.00067 -0.00209 -0.00028 -0.00126 99 11 H 1S -0.00043 0.00040 -0.00003 0.00044 -0.00102 100 2S -0.00072 0.00031 -0.00055 0.00062 -0.00046 101 12 H 1S 0.00026 -0.00022 0.00120 0.00016 0.00044 102 2S 0.00025 -0.00027 0.00191 0.00023 0.00220 103 13 H 1S -0.00052 0.00024 0.00058 -0.00149 0.00026 104 2S -0.00034 -0.00046 0.00055 -0.00172 0.00157 105 14 H 1S 0.00036 -0.00226 -0.00135 -0.00097 0.00062 106 2S 0.00021 -0.00238 -0.00304 -0.00083 0.00078 107 15 C 1S 0.00022 -0.00023 -0.00002 0.00049 -0.00119 108 2S -0.00083 -0.00033 0.00018 -0.00156 0.00256 109 2PX 0.00306 0.00304 0.00042 0.00164 -0.00365 110 2PY 0.00071 0.00006 -0.00016 0.00004 -0.00251 111 2PZ -0.00058 -0.00230 0.00034 0.00002 0.00258 112 3S -0.00180 0.00057 0.00105 -0.00107 0.00413 113 3PX 0.00114 0.00099 -0.00004 0.00105 -0.00065 114 3PY -0.00036 0.00040 0.00008 0.00060 -0.00207 115 3PZ -0.00045 -0.00030 0.00123 0.00042 0.00165 116 4XX -0.00023 -0.00019 -0.00025 0.00019 -0.00020 117 4YY 0.00029 -0.00004 -0.00007 -0.00014 0.00000 118 4ZZ 0.00000 0.00031 0.00019 0.00013 0.00004 119 4XY 0.00010 -0.00009 -0.00012 -0.00011 0.00010 120 4XZ 0.00019 0.00008 -0.00001 -0.00002 -0.00023 121 4YZ -0.00011 0.00006 0.00002 0.00000 0.00003 122 16 O 1S 0.00011 0.00011 0.00015 -0.00008 0.00035 123 2S -0.00010 0.00019 -0.00030 0.00025 -0.00056 124 2PX -0.00128 -0.00175 0.00039 -0.00157 0.00235 125 2PY 0.00049 0.00080 -0.00003 -0.00030 0.00055 126 2PZ 0.00063 0.00126 -0.00039 0.00023 -0.00100 127 3S -0.00047 -0.00072 -0.00104 0.00000 -0.00266 128 3PX -0.00078 -0.00101 0.00047 -0.00090 0.00222 129 3PY 0.00037 0.00043 -0.00009 -0.00024 0.00028 130 3PZ 0.00068 0.00118 -0.00040 0.00032 -0.00080 131 4XX 0.00001 0.00002 0.00005 -0.00001 0.00018 132 4YY 0.00004 0.00006 -0.00002 0.00000 0.00009 133 4ZZ -0.00003 0.00008 0.00001 0.00005 0.00003 134 4XY -0.00007 -0.00007 0.00002 -0.00004 0.00012 135 4XZ 0.00000 0.00003 0.00001 -0.00002 -0.00002 136 4YZ -0.00001 0.00005 -0.00001 0.00001 0.00001 137 17 C 1S -0.00002 -0.00014 0.00006 0.00009 -0.00013 138 2S -0.00017 0.00022 -0.00016 -0.00007 0.00040 139 2PX 0.00036 -0.00006 0.00018 0.00032 -0.00048 140 2PY -0.00032 -0.00037 -0.00059 0.00040 -0.00057 141 2PZ 0.00010 0.00008 0.00028 0.00012 -0.00054 142 3S -0.00016 0.00015 -0.00005 -0.00020 0.00029 143 3PX -0.00001 0.00008 0.00008 0.00016 -0.00014 144 3PY -0.00008 -0.00008 -0.00047 0.00010 -0.00026 145 3PZ 0.00017 0.00041 0.00022 0.00024 -0.00057 146 4XX 0.00008 0.00009 0.00004 0.00009 -0.00006 147 4YY -0.00004 -0.00002 -0.00004 -0.00007 0.00004 148 4ZZ -0.00003 -0.00005 0.00001 -0.00001 0.00003 149 4XY 0.00004 0.00007 -0.00007 0.00001 -0.00008 150 4XZ 0.00002 0.00001 0.00001 0.00000 -0.00002 151 4YZ -0.00001 -0.00002 0.00004 -0.00005 0.00011 152 18 C 1S -0.00005 -0.00009 0.00035 0.00029 -0.00006 153 2S 0.00029 0.00029 -0.00105 -0.00037 0.00002 154 2PX 0.00027 0.00005 0.00055 0.00065 0.00012 155 2PY -0.00149 0.00034 -0.00112 0.00099 0.00099 156 2PZ 0.00030 -0.00003 -0.00045 0.00002 -0.00067 157 3S 0.00145 -0.00047 -0.00361 -0.00168 0.00118 158 3PX 0.00008 -0.00007 -0.00050 0.00014 0.00057 159 3PY -0.00143 0.00020 -0.00084 0.00073 0.00109 160 3PZ -0.00016 0.00003 -0.00131 -0.00020 -0.00014 161 4XX 0.00009 -0.00002 0.00042 0.00009 0.00000 162 4YY -0.00004 -0.00003 -0.00016 -0.00008 0.00003 163 4ZZ -0.00008 0.00005 -0.00020 0.00003 0.00006 164 4XY -0.00006 -0.00007 0.00012 -0.00001 0.00014 165 4XZ 0.00002 0.00000 0.00013 0.00004 -0.00002 166 4YZ 0.00004 0.00006 -0.00005 0.00000 -0.00017 167 19 H 1S -0.00010 -0.00016 0.00007 -0.00008 0.00005 168 2S -0.00022 -0.00072 -0.00004 -0.00028 0.00038 169 20 H 1S 0.00032 0.00024 0.00012 0.00035 -0.00030 170 2S 0.00053 0.00033 0.00022 0.00047 -0.00064 171 21 O 1S -0.00007 0.00004 -0.00036 -0.00004 0.00003 172 2S 0.00006 -0.00009 0.00070 0.00009 0.00015 173 2PX -0.00029 -0.00035 -0.00165 -0.00069 -0.00064 174 2PY 0.00041 0.00023 -0.00008 -0.00050 0.00003 175 2PZ -0.00012 0.00010 -0.00022 -0.00028 0.00060 176 3S 0.00036 0.00009 0.00298 0.00029 -0.00101 177 3PX -0.00019 -0.00019 -0.00180 -0.00054 -0.00017 178 3PY 0.00036 0.00009 -0.00024 -0.00050 0.00015 179 3PZ -0.00004 0.00010 -0.00025 -0.00017 0.00071 180 4XX -0.00002 0.00002 -0.00012 0.00001 0.00005 181 4YY -0.00003 -0.00001 -0.00007 0.00000 0.00007 182 4ZZ -0.00005 -0.00001 -0.00007 -0.00002 0.00011 183 4XY 0.00006 0.00001 0.00009 0.00002 -0.00001 184 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 185 4YZ 0.00003 0.00000 0.00001 0.00000 -0.00006 186 22 H 1S -0.00054 0.00009 -0.00067 0.00002 0.00092 187 2S -0.00083 0.00017 -0.00035 0.00014 0.00034 188 23 H 1S -0.00024 0.00179 0.00041 -0.00013 0.00001 189 2S -0.00024 0.00247 0.00143 0.00097 -0.00123 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.05098 0.30960 33 2PX -0.00173 0.00239 0.38956 34 2PY 0.00479 -0.00153 0.00080 0.41078 35 2PZ 0.00054 0.00558 0.00213 0.00223 0.38511 36 3S -0.22033 0.29755 0.02917 0.00406 -0.03915 37 3PX -0.00086 -0.00285 0.15944 0.00332 -0.00384 38 3PY -0.02008 0.00342 0.01139 0.15884 -0.02146 39 3PZ 0.00295 -0.00338 -0.01468 0.00041 0.17056 40 4XX -0.01384 -0.00697 -0.00128 0.00956 -0.00981 41 4YY -0.01739 0.00095 -0.00098 -0.02307 0.00003 42 4ZZ -0.01367 -0.00693 0.00188 0.00955 0.00992 43 4XY -0.00011 0.00017 0.01160 -0.00132 0.00047 44 4XZ -0.00002 0.00014 -0.01385 0.00038 0.00122 45 4YZ 0.00001 0.00023 0.00075 -0.00172 0.01102 46 4 C 1S 0.01012 -0.01683 -0.00441 -0.02244 -0.05650 47 2S -0.01894 0.02795 0.00991 0.04261 0.11405 48 2PX 0.00253 -0.00635 0.00828 -0.00569 -0.01908 49 2PY 0.01807 -0.03919 -0.00896 -0.02614 -0.10245 50 2PZ 0.05795 -0.12442 -0.02024 -0.10191 -0.28239 51 3S 0.01394 0.00921 0.01701 0.07640 0.13175 52 3PX -0.00003 -0.00117 0.00663 -0.00185 -0.01067 53 3PY 0.00620 -0.01202 -0.01037 0.00043 -0.04928 54 3PZ 0.00651 -0.03463 0.00023 -0.04350 -0.14952 55 4XX 0.00211 -0.00482 -0.00184 -0.00118 -0.00734 56 4YY 0.00099 -0.00257 -0.00041 -0.00939 -0.00377 57 4ZZ -0.00507 0.00991 0.00189 0.00724 0.00546 58 4XY -0.00024 0.00037 -0.00143 -0.00041 0.00074 59 4XZ -0.00057 0.00111 -0.01081 0.00071 0.00131 60 4YZ -0.00352 0.00668 0.00074 -0.00495 0.00862 61 5 C 1S -0.00214 0.00469 0.00148 0.00943 0.00507 62 2S 0.00465 -0.01036 -0.00355 -0.01853 -0.01621 63 2PX 0.00006 0.00037 -0.00076 0.00050 -0.00012 64 2PY -0.00872 0.02521 0.00266 0.03599 0.03447 65 2PZ -0.00357 0.01852 0.00311 0.00997 0.02012 66 3S -0.00316 -0.01530 -0.01060 -0.07191 -0.01792 67 3PX 0.00014 0.00094 -0.00808 0.00132 0.00096 68 3PY -0.00489 0.01711 0.00117 0.04884 0.02824 69 3PZ 0.00048 0.01076 0.00096 0.00727 0.01772 70 4XX -0.00040 0.00114 0.00029 0.00053 0.00062 71 4YY -0.00056 0.00070 0.00015 0.00142 0.00163 72 4ZZ 0.00004 -0.00092 -0.00019 -0.00081 -0.00149 73 4XY -0.00003 0.00010 -0.00005 0.00028 0.00046 74 4XZ 0.00010 -0.00023 0.00073 -0.00012 -0.00050 75 4YZ -0.00133 0.00308 0.00070 0.00425 0.00859 76 6 C 1S -0.00528 0.00597 -0.00157 0.00884 0.00014 77 2S 0.00597 -0.02370 0.00019 -0.02927 -0.00562 78 2PX -0.00157 0.00020 -0.04577 0.00215 -0.00331 79 2PY -0.00884 0.02927 -0.00215 0.02686 0.00120 80 2PZ 0.00014 -0.00562 -0.00331 -0.00119 -0.04949 81 3S 0.03116 -0.01936 0.02338 -0.01287 0.02428 82 3PX -0.00012 0.00012 -0.03201 0.00062 0.00514 83 3PY -0.01189 0.00135 -0.01693 -0.02342 -0.01886 84 3PZ 0.00151 -0.00495 -0.00701 -0.00280 -0.02893 85 4XX -0.00025 -0.00065 0.00009 -0.00168 -0.00019 86 4YY -0.00120 0.00102 -0.00013 0.00181 -0.00021 87 4ZZ -0.00049 -0.00057 -0.00052 -0.00151 0.00001 88 4XY 0.00018 -0.00033 0.00202 -0.00015 0.00011 89 4XZ 0.00010 -0.00010 0.00057 -0.00015 0.00100 90 4YZ 0.00016 -0.00014 0.00034 -0.00004 0.00171 91 7 H 1S -0.05609 0.10545 -0.00617 -0.27038 -0.00557 92 2S -0.01378 0.02461 -0.01040 -0.24019 -0.01039 93 8 H 1S 0.01153 -0.02362 0.04765 0.00025 0.02429 94 2S 0.01520 -0.02315 0.08511 0.00753 0.04796 95 9 H 1S -0.00742 0.01688 -0.03257 0.01824 -0.01785 96 2S -0.01145 0.02095 -0.06224 0.03193 -0.03803 97 10 H 1S -0.00260 0.00915 0.00055 0.00785 0.00096 98 2S -0.00319 0.01547 0.00351 0.02259 0.00718 99 11 H 1S -0.00287 0.01063 -0.00148 0.00840 0.01856 100 2S -0.00446 0.01309 -0.00367 0.01818 0.02416 101 12 H 1S -0.00239 0.00976 0.00444 0.00824 0.01573 102 2S -0.00391 0.01186 0.01815 0.01599 0.02061 103 13 H 1S 0.00783 -0.02084 0.01373 -0.00095 -0.03019 104 2S 0.01102 -0.02468 0.03173 -0.00315 -0.05946 105 14 H 1S 0.00688 -0.01982 -0.01691 -0.00046 -0.02876 106 2S 0.01273 -0.02776 -0.05545 -0.00576 -0.05088 107 15 C 1S 0.01024 -0.02008 -0.05362 -0.02236 0.02901 108 2S -0.02111 0.03067 0.11409 0.04274 -0.06647 109 2PX 0.04498 -0.08937 -0.18317 -0.08832 0.12825 110 2PY 0.02026 -0.04301 -0.10345 -0.02775 0.05754 111 2PZ -0.03710 0.07390 0.15683 0.05674 -0.08303 112 3S 0.01901 0.01531 0.11849 0.07238 -0.02479 113 3PX -0.00045 -0.00968 -0.05462 -0.03282 0.06162 114 3PY 0.00603 -0.00739 -0.04707 0.00814 0.03750 115 3PZ -0.00139 0.02339 0.06787 0.02491 -0.01504 116 4XX -0.00364 0.00640 -0.00358 0.00504 -0.00845 117 4YY 0.00106 -0.00310 -0.00380 -0.01019 0.00227 118 4ZZ 0.00054 -0.00136 -0.00075 0.00087 0.01063 119 4XY -0.00298 0.00535 0.00620 -0.00490 -0.00476 120 4XZ 0.00473 -0.00874 -0.01162 -0.00542 0.00046 121 4YZ 0.00182 -0.00327 -0.00347 0.00328 0.00086 122 16 O 1S -0.00202 0.00615 0.01184 -0.00081 0.00127 123 2S 0.00428 -0.01159 -0.02480 0.00260 -0.00005 124 2PX -0.01888 0.03388 0.07598 0.01341 -0.01500 125 2PY -0.00489 0.01137 0.01309 -0.00476 -0.01076 126 2PZ 0.01755 -0.02289 -0.04771 -0.01894 0.02326 127 3S 0.00652 -0.02600 -0.06844 0.00155 -0.02392 128 3PX -0.01341 0.02770 0.06537 0.00955 -0.00435 129 3PY -0.00392 0.00754 0.00808 -0.00474 -0.01460 130 3PZ 0.01572 -0.02260 -0.04747 -0.02043 0.02714 131 4XX -0.00086 0.00151 0.00647 0.00171 -0.00163 132 4YY -0.00059 0.00149 0.00095 -0.00124 0.00029 133 4ZZ 0.00030 0.00004 -0.00123 -0.00018 0.00329 134 4XY -0.00077 0.00184 0.00410 0.00094 -0.00072 135 4XZ 0.00011 -0.00076 -0.00110 -0.00026 0.00010 136 4YZ 0.00038 -0.00040 -0.00050 0.00042 -0.00005 137 17 C 1S 0.00100 -0.00200 -0.00441 -0.00068 0.00208 138 2S -0.00220 0.00671 0.01217 0.00319 -0.00576 139 2PX 0.00276 -0.00750 -0.01166 -0.00240 0.00719 140 2PY 0.00134 -0.00424 -0.01305 0.00410 -0.00098 141 2PZ 0.00173 -0.00540 -0.01089 -0.00328 0.00648 142 3S -0.00413 0.00690 0.02201 0.00688 -0.00333 143 3PX 0.00130 -0.00117 -0.00256 -0.00045 0.00260 144 3PY 0.00028 -0.00053 -0.00757 -0.00037 -0.00310 145 3PZ 0.00346 -0.00714 -0.01865 -0.00518 0.01016 146 4XX 0.00092 -0.00128 -0.00319 -0.00065 0.00112 147 4YY 0.00025 -0.00027 0.00018 -0.00018 0.00031 148 4ZZ -0.00081 0.00119 0.00250 0.00090 -0.00087 149 4XY 0.00057 -0.00104 -0.00284 -0.00085 0.00068 150 4XZ -0.00010 0.00014 -0.00025 -0.00038 -0.00016 151 4YZ -0.00081 0.00133 0.00278 0.00045 -0.00110 152 18 C 1S -0.00238 0.00631 0.00740 0.01000 -0.00175 153 2S 0.00640 -0.01146 -0.02171 -0.01951 0.01101 154 2PX -0.00199 0.00994 0.00635 0.00660 -0.00418 155 2PY -0.01028 0.02747 0.03216 0.03839 -0.02274 156 2PZ 0.00352 -0.01014 -0.01750 -0.00662 0.00637 157 3S -0.00411 -0.02631 -0.02824 -0.08006 -0.03237 158 3PX -0.00008 0.00476 0.00217 0.00339 -0.00960 159 3PY -0.00453 0.01911 0.02206 0.04770 -0.00645 160 3PZ -0.00270 -0.00684 -0.00803 -0.00447 -0.01929 161 4XX -0.00029 0.00023 0.00063 0.00026 0.00036 162 4YY -0.00040 0.00039 0.00089 0.00089 -0.00093 163 4ZZ -0.00016 0.00041 -0.00006 0.00015 -0.00068 164 4XY -0.00091 0.00179 0.00519 0.00368 -0.00337 165 4XZ -0.00020 0.00108 0.00088 0.00074 0.00019 166 4YZ 0.00101 -0.00190 -0.00521 -0.00246 0.00303 167 19 H 1S -0.00263 0.00342 0.00734 0.00240 -0.00379 168 2S -0.00628 0.00862 0.01908 0.00556 -0.01308 169 20 H 1S 0.00319 -0.00505 -0.01153 -0.00224 0.00446 170 2S 0.00610 -0.01070 -0.02666 -0.00645 0.00899 171 21 O 1S -0.00022 -0.00072 -0.00073 -0.00064 -0.00149 172 2S -0.00067 0.00267 0.00541 0.00318 -0.00101 173 2PX 0.00124 -0.00966 -0.01138 -0.00835 0.00300 174 2PY 0.00126 -0.00628 -0.00716 -0.00978 0.00509 175 2PZ 0.00288 -0.00309 -0.00684 -0.00818 0.00371 176 3S 0.00556 -0.00209 -0.00443 0.00245 0.02787 177 3PX -0.00001 -0.00789 -0.01032 -0.00860 -0.00452 178 3PY 0.00022 -0.00469 -0.00193 -0.00992 0.00075 179 3PZ 0.00202 -0.00095 -0.00365 -0.00675 0.00221 180 4XX 0.00006 -0.00003 -0.00011 0.00047 -0.00057 181 4YY -0.00039 0.00048 0.00091 0.00040 -0.00150 182 4ZZ -0.00063 0.00064 0.00220 0.00101 -0.00190 183 4XY 0.00037 -0.00034 -0.00084 -0.00087 0.00090 184 4XZ -0.00008 0.00016 0.00018 0.00024 -0.00024 185 4YZ 0.00009 -0.00037 -0.00078 -0.00053 0.00051 186 22 H 1S -0.00372 0.01040 0.01865 0.00922 -0.01491 187 2S -0.00583 0.01238 0.02703 0.01838 -0.02502 188 23 H 1S 0.01135 -0.02359 -0.02779 -0.00189 0.03538 189 2S 0.01649 -0.02756 -0.05157 -0.00206 0.07628 36 37 38 39 40 36 3S 0.37845 37 3PX 0.01025 0.07331 38 3PY 0.04100 0.00763 0.08219 39 3PZ -0.03789 -0.00695 -0.01546 0.08421 40 4XX -0.00643 -0.00039 0.00322 -0.00395 0.00139 41 4YY 0.00360 -0.00041 -0.00798 0.00020 -0.00065 42 4ZZ -0.00764 0.00070 0.00270 0.00421 -0.00002 43 4XY 0.00086 0.00396 -0.00024 -0.00011 -0.00011 44 4XZ -0.00048 -0.00486 -0.00012 0.00109 -0.00009 45 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 46 4 C 1S -0.00153 -0.00096 -0.00992 -0.01140 0.00217 47 2S 0.00833 0.00149 0.01700 0.03226 -0.00521 48 2PX 0.00512 0.01574 0.00181 -0.01395 0.00161 49 2PY -0.02465 -0.00434 -0.01204 -0.05588 0.00080 50 2PZ -0.10027 -0.00519 -0.02275 -0.12381 0.00813 51 3S -0.02293 0.00298 0.01732 0.03954 -0.00479 52 3PX 0.00489 0.00781 0.00114 -0.00760 0.00075 53 3PY -0.01335 -0.00458 -0.00612 -0.02473 0.00152 54 3PZ 0.00038 0.00196 0.00290 -0.06953 0.00315 55 4XX -0.00480 -0.00056 0.00004 -0.00297 0.00042 56 4YY -0.00180 -0.00012 -0.00368 -0.00170 -0.00022 57 4ZZ 0.00954 0.00057 0.00264 0.00262 -0.00009 58 4XY -0.00008 -0.00156 -0.00029 0.00068 -0.00008 59 4XZ 0.00111 -0.00378 0.00018 0.00061 0.00008 60 4YZ 0.00490 0.00008 -0.00346 0.00433 -0.00036 61 5 C 1S 0.00533 0.00032 0.00551 0.00372 0.00062 62 2S -0.00625 0.00056 -0.00893 -0.00950 -0.00137 63 2PX -0.00386 -0.01604 -0.00069 0.00428 0.00078 64 2PY 0.02348 0.00445 0.01230 0.03367 0.00213 65 2PZ -0.01348 -0.00115 -0.02856 0.02333 0.00283 66 3S -0.01040 -0.00191 -0.02970 -0.01137 -0.00294 67 3PX -0.00353 -0.01089 -0.00076 0.00295 0.00017 68 3PY 0.01280 0.00238 0.01602 0.02067 0.00097 69 3PZ -0.00766 -0.00083 -0.01103 0.01621 0.00097 70 4XX 0.00002 0.00001 -0.00105 0.00138 0.00022 71 4YY 0.00025 -0.00008 0.00025 -0.00021 -0.00021 72 4ZZ 0.00021 0.00000 0.00108 -0.00064 0.00004 73 4XY -0.00037 -0.00093 0.00000 0.00050 0.00001 74 4XZ -0.00059 0.00016 -0.00013 -0.00005 0.00010 75 4YZ 0.00178 0.00014 0.00073 0.00420 -0.00013 76 6 C 1S 0.03116 -0.00012 0.01189 0.00151 -0.00025 77 2S -0.01936 0.00012 -0.00135 -0.00494 -0.00065 78 2PX 0.02338 -0.03201 0.01693 -0.00701 0.00009 79 2PY 0.01287 -0.00062 -0.02342 0.00280 0.00168 80 2PZ 0.02428 0.00514 0.01886 -0.02893 -0.00019 81 3S -0.01568 0.00975 0.01097 0.00482 -0.00139 82 3PX 0.00975 -0.01998 0.00698 0.00088 -0.00051 83 3PY -0.01097 -0.00698 -0.02659 -0.00650 0.00104 84 3PZ 0.00482 0.00088 0.00650 -0.01157 -0.00044 85 4XX -0.00139 -0.00051 -0.00104 -0.00044 0.00030 86 4YY 0.00013 0.00013 -0.00047 0.00022 -0.00003 87 4ZZ -0.00035 0.00012 -0.00061 0.00022 -0.00019 88 4XY -0.00063 0.00198 -0.00035 0.00003 0.00005 89 4XZ -0.00131 -0.00002 -0.00063 0.00098 -0.00021 90 4YZ -0.00103 0.00014 -0.00024 0.00191 -0.00006 91 7 H 1S 0.10704 -0.00532 -0.09926 -0.00378 -0.00892 92 2S 0.03217 -0.00446 -0.08313 -0.00321 -0.00724 93 8 H 1S -0.04965 0.02254 -0.00604 0.01017 0.00462 94 2S -0.04538 0.03500 -0.00408 0.01863 0.00244 95 9 H 1S 0.03414 -0.02742 0.00582 -0.01561 0.00071 96 2S 0.04064 -0.03877 0.01540 -0.02428 0.00142 97 10 H 1S -0.00023 0.00107 -0.01399 0.00190 0.00036 98 2S 0.01086 0.00228 -0.00502 0.00620 -0.00030 99 11 H 1S 0.00359 0.00743 -0.00737 0.01370 0.00034 100 2S 0.00873 0.00382 -0.00011 0.01438 0.00088 101 12 H 1S -0.00126 -0.00595 -0.00742 0.01668 0.00118 102 2S 0.00483 0.00040 -0.00199 0.01736 0.00161 103 13 H 1S -0.02657 -0.00098 0.00532 -0.01489 0.00032 104 2S -0.02594 0.00696 0.00407 -0.02414 0.00230 105 14 H 1S -0.01813 0.00084 0.00725 -0.01905 0.00173 106 2S -0.03702 -0.01362 -0.00097 -0.01977 0.00363 107 15 C 1S 0.00640 -0.00509 -0.00309 0.00884 -0.00318 108 2S 0.01241 0.02569 0.01526 -0.02322 0.00579 109 2PX -0.09421 -0.08174 -0.04108 0.05834 0.00090 110 2PY -0.04000 -0.05129 -0.00883 0.04553 -0.00451 111 2PZ 0.11473 0.06661 0.03992 -0.04218 0.00538 112 3S -0.02576 0.01994 0.00960 -0.00274 0.00595 113 3PX 0.01107 -0.02162 -0.00475 0.02074 -0.00149 114 3PY -0.01132 -0.02589 -0.00221 0.02533 -0.00190 115 3PZ 0.02303 0.02626 0.00797 -0.00799 0.00225 116 4XX 0.01625 -0.00095 0.00595 -0.00586 0.00029 117 4YY -0.00384 -0.00109 -0.00385 0.00211 -0.00043 118 4ZZ -0.00984 -0.00051 -0.00375 0.00529 -0.00010 119 4XY 0.00495 0.00192 -0.00288 -0.00309 -0.00026 120 4XZ -0.01341 -0.00509 -0.00450 0.00153 0.00048 121 4YZ -0.00371 -0.00266 0.00127 -0.00012 0.00000 122 16 O 1S -0.00406 -0.00321 -0.00833 -0.00401 -0.00104 123 2S 0.01466 0.00573 0.01964 0.00777 0.00234 124 2PX 0.12508 0.04441 0.04529 -0.02493 -0.01075 125 2PY 0.05011 -0.02769 -0.00731 -0.03234 0.00123 126 2PZ -0.21445 -0.01865 -0.09366 0.05242 0.00197 127 3S 0.00255 -0.00006 0.02560 0.00987 0.00141 128 3PX 0.09739 0.03415 0.03514 -0.01632 -0.00644 129 3PY 0.03516 -0.01824 -0.00397 -0.02441 0.00126 130 3PZ -0.16079 -0.01921 -0.06942 0.04287 0.00192 131 4XX -0.00117 0.00229 -0.00022 -0.00027 0.00046 132 4YY 0.00436 -0.00155 -0.00064 -0.00205 -0.00005 133 4ZZ -0.00062 -0.00063 -0.00020 0.00115 -0.00018 134 4XY 0.00471 0.00314 0.00187 -0.00099 -0.00040 135 4XZ 0.00140 -0.00070 0.00107 -0.00023 0.00002 136 4YZ -0.00702 -0.00015 -0.00289 0.00123 0.00014 137 17 C 1S -0.00479 -0.00087 -0.00018 0.00156 0.00009 138 2S 0.00640 0.00151 -0.00289 -0.00786 0.00002 139 2PX -0.02037 0.00006 -0.00080 0.01692 0.00104 140 2PY 0.00069 0.00363 0.01089 0.00208 0.00138 141 2PZ 0.00949 -0.00743 0.01139 0.00710 -0.00035 142 3S 0.00701 0.00630 -0.00114 -0.00685 -0.00026 143 3PX 0.00088 0.00034 0.00388 0.00559 0.00031 144 3PY 0.01408 -0.00277 0.00628 -0.00201 0.00076 145 3PZ -0.02267 -0.00890 -0.00783 0.01127 0.00016 146 4XX -0.00779 -0.00181 -0.00355 0.00160 0.00042 147 4YY -0.00238 0.00084 -0.00082 0.00133 -0.00024 148 4ZZ 0.01022 0.00074 0.00482 -0.00257 -0.00013 149 4XY -0.00316 -0.00209 -0.00166 0.00091 0.00020 150 4XZ 0.00186 -0.00041 0.00023 -0.00116 -0.00001 151 4YZ 0.00755 0.00060 0.00197 -0.00177 -0.00019 152 18 C 1S 0.00234 0.00349 0.00226 -0.00297 -0.00021 153 2S -0.01535 -0.01151 -0.00949 0.00836 0.00012 154 2PX -0.00756 0.01143 -0.01435 -0.00806 0.00008 155 2PY 0.04321 0.02553 0.01142 -0.03358 0.00321 156 2PZ -0.01990 -0.02758 0.00952 0.00083 -0.00017 157 3S -0.01399 -0.00707 -0.02117 -0.00864 0.00126 158 3PX 0.00920 0.00133 0.00218 -0.00907 0.00056 159 3PY 0.02662 0.00971 0.01495 -0.01360 0.00268 160 3PZ -0.00873 -0.01255 0.00274 -0.00974 0.00127 161 4XX -0.00082 0.00061 0.00042 -0.00082 -0.00011 162 4YY 0.00016 -0.00088 0.00021 0.00074 0.00014 163 4ZZ 0.00103 0.00112 -0.00049 -0.00084 0.00007 164 4XY 0.00207 0.00235 0.00196 -0.00144 -0.00002 165 4XZ -0.00209 0.00072 -0.00216 0.00012 -0.00002 166 4YZ -0.00391 -0.00295 -0.00154 0.00177 -0.00020 167 19 H 1S 0.03667 -0.00039 0.01846 -0.00786 -0.00056 168 2S 0.07219 0.00585 0.03549 -0.01819 -0.00108 169 20 H 1S -0.03252 -0.00392 -0.01338 0.01039 0.00145 170 2S -0.05521 -0.01000 -0.02333 0.01635 0.00177 171 21 O 1S 0.00875 0.00107 0.00286 -0.00217 0.00047 172 2S -0.01802 -0.00051 -0.00530 0.00081 -0.00084 173 2PX 0.01626 -0.00528 0.01812 0.00940 -0.00012 174 2PY 0.01155 -0.01863 0.00218 0.01400 -0.00032 175 2PZ -0.01843 -0.00494 -0.01788 0.01238 -0.00062 176 3S -0.04321 -0.00509 -0.01235 0.02560 -0.00318 177 3PX 0.00834 -0.00586 0.01118 0.00237 0.00051 178 3PY 0.01170 -0.01247 0.00209 0.00713 -0.00029 179 3PZ -0.01353 -0.00174 -0.01498 0.00821 -0.00036 180 4XX -0.00091 -0.00019 -0.00018 -0.00034 0.00017 181 4YY 0.00051 0.00087 0.00001 -0.00185 0.00010 182 4ZZ 0.00329 0.00131 0.00143 -0.00130 0.00010 183 4XY -0.00169 -0.00045 -0.00112 0.00031 -0.00008 184 4XZ 0.00036 0.00051 0.00010 -0.00019 0.00002 185 4YZ 0.00028 -0.00028 0.00033 0.00009 -0.00002 186 22 H 1S 0.02114 0.02171 -0.00347 -0.01051 0.00128 187 2S 0.02091 0.02242 0.00044 -0.01567 0.00122 188 23 H 1S -0.07308 -0.02042 -0.02074 0.01841 0.00004 189 2S -0.08660 -0.02621 -0.02717 0.03748 -0.00148 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00144 43 4XY 0.00004 0.00004 0.00068 44 4XZ 0.00003 0.00004 -0.00035 0.00116 45 4YZ 0.00010 0.00018 0.00004 -0.00004 0.00068 46 4 C 1S 0.00162 -0.00584 -0.00023 -0.00064 -0.00324 47 2S -0.00335 0.01041 0.00056 0.00119 0.00626 48 2PX 0.00026 -0.00163 0.00121 0.01120 -0.00071 49 2PY 0.00794 -0.00795 0.00036 -0.00055 0.00528 50 2PZ 0.00261 -0.00376 -0.00089 -0.00119 -0.00933 51 3S -0.00625 0.01306 0.00059 0.00182 0.00695 52 3PX 0.00001 -0.00067 0.00089 0.00532 -0.00035 53 3PY 0.00293 -0.00417 -0.00010 -0.00031 0.00230 54 3PZ 0.00193 -0.00290 -0.00003 -0.00060 -0.00509 55 4XX -0.00025 0.00015 -0.00008 0.00008 -0.00047 56 4YY 0.00082 -0.00048 0.00006 0.00002 0.00017 57 4ZZ -0.00042 0.00005 0.00004 -0.00011 -0.00003 58 4XY 0.00004 0.00003 -0.00004 -0.00040 0.00003 59 4XZ 0.00002 -0.00016 -0.00033 0.00084 0.00003 60 4YZ 0.00041 -0.00022 0.00004 -0.00002 0.00026 61 5 C 1S -0.00136 0.00006 -0.00011 -0.00029 -0.00116 62 2S 0.00286 -0.00053 0.00033 0.00067 0.00208 63 2PX -0.00007 -0.00065 0.00006 -0.00101 0.00003 64 2PY -0.00709 0.00336 -0.00059 0.00031 -0.00762 65 2PZ -0.00089 -0.00030 -0.00023 -0.00133 -0.00135 66 3S 0.00531 -0.00075 0.00012 0.00146 0.00257 67 3PX -0.00016 -0.00007 -0.00001 -0.00016 0.00003 68 3PY -0.00516 0.00311 -0.00032 0.00067 -0.00327 69 3PZ -0.00009 -0.00063 -0.00009 -0.00071 -0.00068 70 4XX -0.00016 -0.00003 -0.00002 -0.00008 -0.00027 71 4YY 0.00004 0.00026 0.00004 0.00006 0.00032 72 4ZZ -0.00008 -0.00005 0.00000 0.00001 -0.00020 73 4XY -0.00003 0.00001 -0.00006 -0.00038 0.00002 74 4XZ 0.00000 -0.00010 -0.00001 -0.00012 0.00002 75 4YZ -0.00016 0.00013 0.00002 0.00000 0.00022 76 6 C 1S -0.00120 -0.00049 -0.00018 0.00010 -0.00016 77 2S 0.00102 -0.00057 0.00033 -0.00010 0.00014 78 2PX -0.00013 -0.00052 -0.00202 0.00057 -0.00034 79 2PY -0.00181 0.00151 -0.00015 0.00015 -0.00004 80 2PZ -0.00021 0.00001 -0.00011 0.00100 -0.00171 81 3S 0.00013 -0.00035 0.00063 -0.00131 0.00103 82 3PX 0.00013 0.00012 -0.00198 -0.00002 -0.00014 83 3PY 0.00047 0.00061 -0.00035 0.00063 -0.00024 84 3PZ 0.00022 0.00022 -0.00003 0.00098 -0.00191 85 4XX -0.00003 -0.00019 -0.00005 -0.00021 0.00006 86 4YY 0.00019 -0.00005 -0.00002 0.00002 0.00000 87 4ZZ -0.00005 0.00031 0.00001 0.00020 -0.00008 88 4XY 0.00002 -0.00001 -0.00024 -0.00008 0.00001 89 4XZ 0.00002 0.00020 0.00008 0.00011 -0.00002 90 4YZ 0.00000 0.00008 0.00001 0.00002 -0.00029 91 7 H 1S 0.01706 -0.00935 0.00077 0.00008 0.00108 92 2S 0.01612 -0.00794 0.00068 0.00028 0.00071 93 8 H 1S -0.00418 0.00250 0.00349 0.00129 0.00187 94 2S -0.00410 0.00329 0.00492 -0.00132 0.00276 95 9 H 1S -0.00239 0.00035 0.00108 0.00053 0.00044 96 2S -0.00326 0.00000 0.00039 0.00162 -0.00014 97 10 H 1S 0.00021 0.00029 0.00010 0.00003 0.00014 98 2S 0.00091 -0.00033 0.00029 0.00005 0.00013 99 11 H 1S -0.00104 0.00096 -0.00011 0.00101 -0.00122 100 2S -0.00192 0.00083 -0.00012 0.00109 -0.00120 101 12 H 1S -0.00108 0.00021 -0.00004 -0.00143 -0.00106 102 2S -0.00164 0.00010 0.00017 -0.00275 -0.00103 103 13 H 1S -0.00285 0.00510 -0.00019 -0.00623 -0.00201 104 2S -0.00229 0.00171 0.00050 -0.00676 -0.00310 105 14 H 1S -0.00268 0.00338 -0.00026 0.00696 -0.00211 106 2S -0.00177 -0.00003 -0.00176 0.00636 -0.00316 107 15 C 1S 0.00110 -0.00072 -0.00265 0.00468 0.00177 108 2S -0.00312 -0.00007 0.00572 -0.00943 -0.00359 109 2PX 0.00441 0.00088 -0.00554 0.00819 0.00449 110 2PY 0.00806 -0.00251 0.00403 0.00622 -0.00264 111 2PZ -0.00085 -0.00862 0.00616 -0.00150 -0.00257 112 3S -0.00524 0.00100 0.00602 -0.01040 -0.00241 113 3PX 0.00252 -0.00042 -0.00176 0.00321 0.00253 114 3PY 0.00212 0.00007 0.00159 0.00354 -0.00081 115 3PZ -0.00104 -0.00283 0.00280 -0.00110 -0.00016 116 4XX -0.00024 -0.00036 -0.00027 0.00045 -0.00017 117 4YY 0.00088 -0.00036 0.00017 0.00016 -0.00006 118 4ZZ -0.00038 0.00067 -0.00027 -0.00015 0.00048 119 4XY 0.00030 -0.00016 0.00018 -0.00025 -0.00008 120 4XZ 0.00016 -0.00004 -0.00038 0.00046 0.00004 121 4YZ -0.00026 0.00036 -0.00013 -0.00011 0.00002 122 16 O 1S -0.00004 0.00024 0.00008 -0.00037 0.00030 123 2S 0.00011 -0.00052 -0.00045 0.00080 -0.00033 124 2PX 0.00230 0.00259 0.00318 -0.00270 -0.00129 125 2PY 0.00009 0.00015 0.00001 0.00018 0.00070 126 2PZ -0.00015 0.00050 -0.00149 0.00089 0.00040 127 3S 0.00112 -0.00066 -0.00096 0.00331 -0.00233 128 3PX 0.00149 0.00103 0.00273 -0.00255 -0.00051 129 3PY -0.00008 -0.00012 -0.00019 0.00006 0.00031 130 3PZ 0.00007 0.00027 -0.00146 0.00085 0.00070 131 4XX -0.00024 -0.00014 0.00015 -0.00037 0.00002 132 4YY 0.00010 -0.00004 -0.00001 -0.00003 0.00012 133 4ZZ -0.00006 0.00017 -0.00011 -0.00005 0.00017 134 4XY -0.00008 0.00017 -0.00001 -0.00018 0.00004 135 4XZ -0.00002 0.00011 -0.00003 -0.00012 -0.00001 136 4YZ -0.00012 0.00004 -0.00010 -0.00003 0.00004 137 17 C 1S 0.00026 -0.00020 0.00015 0.00021 -0.00023 138 2S -0.00071 0.00060 -0.00053 -0.00085 0.00051 139 2PX 0.00003 -0.00125 0.00041 0.00087 -0.00017 140 2PY -0.00053 -0.00094 -0.00063 0.00055 -0.00003 141 2PZ 0.00085 -0.00045 0.00033 0.00018 -0.00028 142 3S -0.00116 0.00104 -0.00070 -0.00142 0.00060 143 3PX 0.00013 -0.00070 0.00059 0.00001 -0.00027 144 3PY 0.00020 -0.00087 -0.00011 0.00047 -0.00008 145 3PZ 0.00052 0.00008 -0.00024 0.00048 0.00010 146 4XX -0.00008 -0.00008 -0.00011 0.00021 0.00009 147 4YY 0.00011 0.00007 0.00010 -0.00004 -0.00007 148 4ZZ 0.00001 -0.00006 0.00008 -0.00011 -0.00002 149 4XY 0.00004 -0.00009 -0.00003 0.00011 0.00001 150 4XZ 0.00005 0.00002 -0.00002 0.00002 0.00001 151 4YZ 0.00009 0.00006 0.00013 -0.00003 -0.00003 152 18 C 1S -0.00124 0.00096 -0.00086 0.00014 0.00058 153 2S 0.00281 -0.00190 0.00139 -0.00012 -0.00089 154 2PX -0.00096 0.00180 -0.00102 0.00105 0.00069 155 2PY -0.00725 0.00215 -0.00615 -0.00108 0.00369 156 2PZ 0.00077 -0.00130 0.00030 -0.00023 -0.00034 157 3S 0.00599 -0.00530 0.00177 -0.00006 -0.00194 158 3PX -0.00016 -0.00045 -0.00035 -0.00038 0.00038 159 3PY -0.00467 0.00092 -0.00220 -0.00102 0.00145 160 3PZ 0.00007 -0.00120 0.00043 -0.00014 -0.00046 161 4XX -0.00020 0.00018 -0.00021 0.00004 0.00011 162 4YY 0.00014 -0.00013 0.00034 -0.00020 -0.00021 163 4ZZ -0.00018 0.00012 -0.00022 0.00007 0.00018 164 4XY -0.00020 0.00004 0.00014 -0.00016 -0.00013 165 4XZ -0.00010 0.00022 -0.00008 0.00005 0.00005 166 4YZ 0.00008 0.00023 -0.00016 0.00009 0.00005 167 19 H 1S 0.00024 -0.00021 0.00027 -0.00046 -0.00020 168 2S 0.00048 -0.00082 0.00098 -0.00053 -0.00064 169 20 H 1S -0.00049 -0.00037 -0.00042 0.00077 0.00033 170 2S -0.00019 -0.00024 -0.00079 0.00167 0.00041 171 21 O 1S 0.00003 -0.00029 0.00005 -0.00007 0.00002 172 2S -0.00033 0.00055 -0.00022 -0.00014 0.00000 173 2PX 0.00163 -0.00261 0.00161 -0.00053 -0.00111 174 2PY 0.00187 -0.00145 0.00191 0.00071 -0.00077 175 2PZ 0.00108 0.00098 0.00033 0.00077 0.00003 176 3S 0.00028 0.00222 0.00046 0.00081 -0.00043 177 3PX 0.00123 -0.00236 0.00107 -0.00051 -0.00076 178 3PY 0.00164 -0.00124 0.00159 0.00035 -0.00062 179 3PZ 0.00077 0.00068 0.00020 0.00050 0.00014 180 4XX -0.00009 -0.00007 -0.00007 -0.00004 0.00006 181 4YY -0.00008 -0.00001 -0.00008 -0.00008 0.00005 182 4ZZ -0.00009 -0.00006 0.00003 -0.00010 0.00002 183 4XY 0.00013 0.00004 0.00004 0.00008 -0.00002 184 4XZ -0.00001 -0.00002 -0.00001 0.00001 0.00000 185 4YZ 0.00007 -0.00006 0.00004 0.00003 -0.00004 186 22 H 1S -0.00131 0.00023 -0.00084 -0.00026 0.00059 187 2S -0.00220 0.00092 -0.00058 0.00003 0.00056 188 23 H 1S -0.00317 0.00628 -0.00255 -0.00376 0.00160 189 2S -0.00283 0.00663 -0.00326 -0.00045 0.00314 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.05380 0.30601 48 2PX -0.00052 -0.00079 0.41276 49 2PY 0.00222 -0.00187 -0.00171 0.38132 50 2PZ -0.00316 0.00328 -0.00170 -0.00899 0.38500 51 3S -0.18744 0.28605 0.00722 0.00474 -0.03194 52 3PX -0.00178 0.00202 0.18594 -0.00107 0.00058 53 3PY -0.00057 -0.00364 0.00089 0.17519 -0.00425 54 3PZ 0.00137 0.00353 0.00235 -0.00504 0.18468 55 4XX -0.01814 0.00083 0.00297 -0.01098 0.01519 56 4YY -0.01548 -0.00521 -0.00013 0.01559 -0.00009 57 4ZZ -0.01597 -0.00412 -0.00289 -0.00820 -0.01089 58 4XY 0.00009 -0.00007 -0.01564 0.00040 0.00017 59 4XZ 0.00030 -0.00080 0.01919 0.00008 -0.00267 60 4YZ 0.00174 -0.00351 0.00023 0.00150 -0.01115 61 5 C 1S 0.01065 -0.02007 0.00119 -0.06232 0.00422 62 2S -0.02007 0.03139 -0.00255 0.12704 -0.00788 63 2PX 0.00120 -0.00256 0.00005 0.00097 0.00476 64 2PY 0.06232 -0.12704 -0.00101 -0.31593 -0.00513 65 2PZ 0.00423 -0.00788 0.00476 0.00511 0.01505 66 3S 0.00322 0.01291 -0.00778 0.12945 -0.00818 67 3PX 0.00003 -0.00043 -0.00240 0.00090 0.00032 68 3PY 0.01352 -0.03982 -0.00037 -0.14924 -0.01851 69 3PZ 0.00383 -0.00888 0.00255 0.00396 -0.00368 70 4XX 0.00233 -0.00541 0.00023 -0.00731 0.00084 71 4YY -0.00690 0.01191 -0.00027 0.00849 0.00021 72 4ZZ 0.00200 -0.00471 0.00005 -0.00824 0.00152 73 4XY 0.00008 -0.00020 -0.01158 -0.00019 0.00041 74 4XZ 0.00016 -0.00034 -0.00027 -0.00014 0.00080 75 4YZ 0.00032 -0.00028 0.00022 0.00024 -0.01042 76 6 C 1S -0.00214 0.00465 0.00006 0.00872 -0.00357 77 2S 0.00469 -0.01036 0.00037 -0.02521 0.01852 78 2PX 0.00148 -0.00354 -0.00076 -0.00266 0.00311 79 2PY -0.00943 0.01853 -0.00049 0.03600 -0.00997 80 2PZ 0.00507 -0.01621 -0.00012 -0.03447 0.02011 81 3S 0.00532 -0.00624 -0.00387 -0.02348 -0.01348 82 3PX 0.00032 0.00056 -0.01604 -0.00444 -0.00115 83 3PY -0.00551 0.00893 0.00069 0.01230 0.02856 84 3PZ 0.00372 -0.00950 0.00428 -0.03368 0.02332 85 4XX 0.00062 -0.00137 0.00078 -0.00214 0.00283 86 4YY -0.00136 0.00286 -0.00007 0.00709 -0.00089 87 4ZZ 0.00006 -0.00053 -0.00065 -0.00337 -0.00030 88 4XY 0.00011 -0.00033 -0.00006 -0.00059 0.00023 89 4XZ -0.00029 0.00067 -0.00101 -0.00031 -0.00133 90 4YZ 0.00116 -0.00208 -0.00003 -0.00762 0.00135 91 7 H 1S 0.00909 -0.01899 0.00246 0.02699 0.02324 92 2S 0.00932 -0.01884 0.00450 0.05315 0.04900 93 8 H 1S -0.00260 0.00726 -0.00099 -0.00568 -0.01912 94 2S -0.00310 0.01101 -0.01244 -0.01171 -0.04005 95 9 H 1S -0.00050 0.00020 0.00052 0.00082 -0.00093 96 2S 0.00036 -0.00330 0.00450 -0.00097 0.01010 97 10 H 1S -0.00704 0.01404 -0.00053 0.03512 -0.00453 98 2S -0.00832 0.01802 -0.00080 0.05860 -0.02083 99 11 H 1S 0.00759 -0.01870 0.01962 -0.02873 -0.01316 100 2S 0.00901 -0.01931 0.03850 -0.05198 -0.01486 101 12 H 1S 0.00908 -0.02193 -0.01957 -0.02899 -0.00458 102 2S 0.01100 -0.02278 -0.03716 -0.05134 -0.00348 103 13 H 1S -0.05379 0.10515 -0.21297 -0.08998 0.13564 104 2S -0.00796 0.02497 -0.18949 -0.07452 0.12230 105 14 H 1S -0.05362 0.10274 0.22727 -0.09236 0.10896 106 2S -0.00534 0.01863 0.19536 -0.07469 0.09662 107 15 C 1S -0.00252 0.00418 0.00564 -0.00049 -0.00706 108 2S 0.00448 -0.01310 -0.01410 0.00286 0.02462 109 2PX -0.00659 0.01391 0.01379 -0.00060 -0.03287 110 2PY -0.00022 0.00382 0.00829 0.00486 -0.00020 111 2PZ 0.00917 -0.02287 -0.01354 0.00695 0.03368 112 3S 0.00941 -0.00792 -0.03809 -0.00495 0.00343 113 3PX -0.00456 0.01118 0.02610 0.00610 -0.03773 114 3PY -0.00156 0.00727 0.01738 0.00228 -0.02394 115 3PZ 0.00822 -0.00764 -0.01312 0.00355 0.00081 116 4XX 0.00029 -0.00099 0.00000 0.00016 0.00318 117 4YY 0.00036 -0.00104 -0.00056 0.00135 0.00310 118 4ZZ -0.00178 0.00299 0.00150 -0.00182 -0.00938 119 4XY 0.00018 -0.00057 -0.00014 0.00097 0.00220 120 4XZ 0.00067 -0.00157 -0.00056 0.00150 0.00523 121 4YZ -0.00021 0.00060 0.00066 0.00010 -0.00060 122 16 O 1S -0.00080 0.00139 0.00322 -0.00141 -0.00342 123 2S 0.00235 -0.00287 -0.00723 0.00425 0.00369 124 2PX -0.00476 0.01635 0.01332 -0.00540 -0.01496 125 2PY -0.00076 -0.00278 0.00521 -0.00520 0.00419 126 2PZ 0.00313 -0.01359 -0.02158 0.00595 -0.00498 127 3S 0.00078 -0.00734 -0.01562 0.00270 0.03212 128 3PX -0.00182 0.01116 0.00751 -0.00185 -0.01571 129 3PY -0.00015 -0.00354 -0.00122 -0.00366 0.00976 130 3PZ 0.00135 -0.00824 -0.01345 0.00503 -0.00630 131 4XX 0.00034 -0.00064 -0.00069 0.00067 0.00005 132 4YY 0.00021 -0.00013 -0.00032 0.00041 -0.00077 133 4ZZ -0.00007 0.00099 0.00103 -0.00009 -0.00314 134 4XY -0.00015 0.00074 0.00038 -0.00052 -0.00116 135 4XZ 0.00016 -0.00003 -0.00120 0.00018 -0.00013 136 4YZ 0.00019 -0.00071 -0.00138 0.00037 -0.00027 137 17 C 1S -0.00064 0.00116 0.00367 0.00058 0.00152 138 2S 0.00102 -0.00334 -0.00930 -0.00137 -0.00372 139 2PX -0.00115 0.00363 0.00728 0.00246 0.00524 140 2PY 0.00043 0.00062 0.00353 0.00084 0.00544 141 2PZ 0.00374 -0.00583 -0.01952 0.00420 -0.00576 142 3S 0.00330 -0.00304 -0.01430 -0.00402 -0.00881 143 3PX 0.00008 -0.00184 -0.00641 -0.00252 0.00192 144 3PY 0.00148 -0.00202 -0.00332 0.00147 0.00475 145 3PZ 0.00235 -0.00369 -0.01755 0.00407 -0.00656 146 4XX -0.00041 0.00011 0.00095 0.00068 0.00045 147 4YY -0.00015 0.00022 0.00034 0.00006 -0.00025 148 4ZZ 0.00019 -0.00017 -0.00054 -0.00029 -0.00039 149 4XY 0.00011 -0.00062 -0.00002 0.00012 0.00032 150 4XZ 0.00013 -0.00016 -0.00065 -0.00007 0.00009 151 4YZ -0.00022 0.00049 0.00039 -0.00011 -0.00008 152 18 C 1S -0.00254 0.00516 -0.00064 0.00226 -0.00841 153 2S 0.00511 -0.00791 0.00110 -0.00497 0.01279 154 2PX -0.00529 0.00884 -0.00324 0.01220 -0.01226 155 2PY -0.00294 0.00333 0.00437 -0.00713 -0.01373 156 2PZ 0.00464 -0.00796 0.00132 -0.00987 0.01073 157 3S 0.01060 -0.02800 0.01367 -0.00772 0.07531 158 3PX -0.00088 0.00070 -0.00976 0.01479 -0.00179 159 3PY -0.00138 0.00295 0.01170 -0.00238 -0.01711 160 3PZ 0.00265 -0.00990 0.00499 0.00086 0.02151 161 4XX -0.00001 0.00018 -0.00051 -0.00120 -0.00062 162 4YY -0.00008 0.00016 -0.00039 0.00175 0.00114 163 4ZZ -0.00039 0.00068 0.00089 -0.00040 -0.00081 164 4XY 0.00011 -0.00029 -0.00045 -0.00058 0.00040 165 4XZ -0.00041 0.00083 -0.00047 0.00101 -0.00100 166 4YZ -0.00004 0.00051 0.00031 -0.00080 -0.00097 167 19 H 1S 0.00272 -0.00430 -0.00928 -0.00112 -0.00209 168 2S 0.00033 -0.00012 0.00783 -0.00088 0.00570 169 20 H 1S -0.00121 0.00160 0.00483 0.00151 0.00278 170 2S -0.00200 0.00331 0.01081 0.00550 0.00283 171 21 O 1S 0.00050 -0.00106 0.00045 0.00007 0.00155 172 2S -0.00045 0.00165 -0.00026 0.00151 -0.00181 173 2PX 0.00323 -0.00575 0.00129 0.00213 0.00837 174 2PY 0.00002 0.00013 0.00391 0.00488 0.00491 175 2PZ -0.00297 0.00629 0.00738 0.00101 0.00101 176 3S -0.00525 0.00947 -0.00522 -0.00707 -0.02016 177 3PX 0.00337 -0.00719 0.00246 0.00425 0.01229 178 3PY 0.00097 -0.00043 0.00449 0.00432 0.00614 179 3PZ -0.00313 0.00533 0.00681 0.00244 0.00043 180 4XX 0.00037 -0.00011 0.00076 0.00031 0.00054 181 4YY 0.00025 -0.00027 -0.00011 0.00063 0.00053 182 4ZZ 0.00034 -0.00018 0.00017 0.00072 0.00035 183 4XY -0.00008 0.00012 -0.00019 0.00016 -0.00024 184 4XZ -0.00001 -0.00004 -0.00022 0.00024 0.00001 185 4YZ 0.00017 -0.00013 0.00002 -0.00010 0.00015 186 22 H 1S -0.00103 0.00054 0.00092 0.00126 -0.00031 187 2S -0.00250 0.00183 -0.00306 0.00292 -0.00208 188 23 H 1S -0.00605 0.01228 0.00315 -0.00864 -0.03153 189 2S -0.00814 0.02021 0.01081 -0.01127 -0.06314 51 52 53 54 55 51 3S 0.30552 52 3PX 0.00640 0.08488 53 3PY 0.00287 -0.00020 0.08707 54 3PZ -0.01988 0.00266 -0.00457 0.09965 55 4XX 0.00074 0.00137 -0.00469 0.00708 0.00112 56 4YY -0.00444 -0.00009 0.00627 -0.00038 -0.00039 57 4ZZ -0.00219 -0.00128 -0.00327 -0.00453 -0.00008 58 4XY -0.00055 -0.00708 0.00008 0.00001 -0.00012 59 4XZ -0.00067 0.00842 0.00039 -0.00130 0.00008 60 4YZ -0.00290 -0.00002 0.00109 -0.00560 -0.00052 61 5 C 1S 0.00322 0.00003 -0.01352 0.00383 0.00233 62 2S 0.01291 -0.00043 0.03982 -0.00887 -0.00541 63 2PX -0.00780 -0.00240 0.00035 0.00254 0.00023 64 2PY -0.12945 -0.00091 -0.14924 -0.00397 0.00731 65 2PZ -0.00819 0.00033 0.01850 -0.00368 0.00084 66 3S -0.00340 -0.00255 0.03487 -0.01116 -0.00602 67 3PX -0.00256 -0.00241 0.00015 -0.00080 0.00001 68 3PY -0.03487 -0.00016 -0.06862 -0.01071 0.00307 69 3PZ -0.01117 -0.00080 0.01070 -0.00841 -0.00005 70 4XX -0.00602 0.00001 -0.00307 -0.00005 0.00021 71 4YY 0.01302 -0.00002 0.00467 0.00039 -0.00011 72 4ZZ -0.00545 0.00006 -0.00445 0.00108 0.00026 73 4XY -0.00073 -0.00535 -0.00016 0.00009 -0.00006 74 4XZ -0.00078 -0.00008 -0.00001 0.00052 0.00004 75 4YZ -0.00034 0.00003 -0.00012 -0.00538 -0.00042 76 6 C 1S -0.00316 0.00014 0.00489 0.00048 -0.00040 77 2S -0.01530 0.00094 -0.01711 0.01076 0.00114 78 2PX -0.01059 -0.00808 -0.00117 0.00096 0.00029 79 2PY 0.07191 -0.00131 0.04885 -0.00727 -0.00053 80 2PZ -0.01792 0.00096 -0.02824 0.01772 0.00062 81 3S -0.01040 -0.00353 -0.01280 -0.00766 0.00002 82 3PX -0.00190 -0.01089 -0.00238 -0.00083 0.00001 83 3PY 0.02970 0.00076 0.01602 0.01103 0.00105 84 3PZ -0.01137 0.00294 -0.02067 0.01621 0.00138 85 4XX -0.00294 0.00017 -0.00097 0.00097 0.00022 86 4YY 0.00531 -0.00016 0.00516 -0.00009 -0.00016 87 4ZZ -0.00075 -0.00007 -0.00311 -0.00063 -0.00003 88 4XY -0.00012 0.00001 -0.00031 0.00009 0.00002 89 4XZ 0.00146 -0.00016 -0.00067 -0.00071 -0.00008 90 4YZ -0.00257 -0.00003 -0.00327 0.00068 0.00027 91 7 H 1S -0.05105 0.00103 0.00612 0.01940 -0.00157 92 2S -0.04958 0.00109 0.01689 0.02846 -0.00084 93 8 H 1S 0.01578 0.00585 -0.00705 -0.01689 -0.00031 94 2S 0.01986 -0.00003 -0.01064 -0.02657 -0.00121 95 9 H 1S 0.00353 0.00005 0.00210 -0.00133 0.00013 96 2S -0.00191 0.00190 0.00099 0.00536 0.00067 97 10 H 1S 0.04544 -0.00092 0.03581 -0.00186 -0.00063 98 2S 0.04395 -0.00110 0.04595 -0.00676 -0.00190 99 11 H 1S -0.02321 0.00925 -0.01580 -0.01222 -0.00028 100 2S -0.02112 0.01705 -0.02203 -0.01043 0.00097 101 12 H 1S -0.03357 -0.01021 -0.01687 -0.00681 -0.00016 102 2S -0.03143 -0.01689 -0.02326 -0.00102 0.00084 103 13 H 1S 0.08382 -0.09421 -0.04359 0.06515 0.00672 104 2S 0.00630 -0.08413 -0.03492 0.05812 0.00551 105 14 H 1S 0.09099 0.10328 -0.04145 0.05395 0.00912 106 2S 0.00720 0.08624 -0.02893 0.04090 0.00777 107 15 C 1S 0.00446 0.00604 -0.00022 -0.00564 -0.00053 108 2S -0.01029 -0.00661 0.00457 0.01451 0.00085 109 2PX 0.02582 0.00754 -0.00469 -0.02604 -0.00028 110 2PY -0.01596 0.00785 0.00631 0.01043 0.00025 111 2PZ -0.04224 0.00413 0.01279 0.04167 0.00052 112 3S 0.00632 -0.01685 0.00970 -0.00182 0.00051 113 3PX 0.00979 0.01165 -0.00144 -0.01279 -0.00132 114 3PY 0.01163 0.01117 0.00520 -0.00755 -0.00066 115 3PZ -0.01092 -0.00197 0.00668 0.00530 -0.00026 116 4XX -0.00147 0.00071 -0.00059 0.00499 0.00007 117 4YY -0.00392 -0.00051 0.00061 0.00146 0.00006 118 4ZZ 0.00587 0.00011 -0.00040 -0.00791 -0.00023 119 4XY 0.00044 0.00018 0.00049 0.00130 -0.00003 120 4XZ -0.00037 -0.00013 0.00120 0.00015 0.00024 121 4YZ 0.00161 -0.00006 -0.00046 -0.00087 0.00001 122 16 O 1S 0.00969 0.00211 -0.00153 -0.00243 -0.00020 123 2S -0.01956 -0.00501 0.00341 0.00453 0.00030 124 2PX -0.00143 0.00320 -0.01695 0.02303 -0.00163 125 2PY 0.03633 0.01461 -0.00683 0.01199 0.00000 126 2PZ 0.00342 -0.01367 0.03235 -0.06817 0.00068 127 3S -0.03680 -0.00943 0.00212 0.01999 0.00134 128 3PX -0.00378 0.00197 -0.01119 0.01715 -0.00135 129 3PY 0.02135 0.00792 -0.00536 0.01245 0.00021 130 3PZ 0.00375 -0.00926 0.02284 -0.05029 0.00043 131 4XX -0.00052 -0.00032 0.00076 -0.00045 -0.00001 132 4YY 0.00197 0.00048 -0.00020 0.00040 -0.00008 133 4ZZ 0.00101 0.00013 -0.00011 -0.00203 -0.00009 134 4XY -0.00013 -0.00021 -0.00086 0.00019 -0.00009 135 4XZ -0.00012 -0.00067 -0.00042 0.00048 -0.00002 136 4YZ -0.00008 -0.00075 0.00133 -0.00262 0.00003 137 17 C 1S 0.00170 0.00193 -0.00077 0.00097 -0.00017 138 2S 0.00158 -0.00336 0.00100 -0.00473 -0.00004 139 2PX -0.00302 0.00263 0.00069 0.00592 -0.00015 140 2PY -0.01255 -0.00064 -0.00264 0.00783 0.00029 141 2PZ -0.02458 -0.00959 0.00624 0.00034 0.00042 142 3S 0.00277 -0.00664 -0.00137 -0.00688 -0.00024 143 3PX -0.00635 -0.00289 -0.00145 0.00428 -0.00006 144 3PY -0.00634 -0.00019 -0.00116 0.00871 0.00010 145 3PZ -0.00634 -0.00768 0.00490 -0.00731 -0.00006 146 4XX 0.00189 0.00058 0.00053 -0.00108 0.00002 147 4YY -0.00038 0.00013 0.00026 -0.00071 -0.00002 148 4ZZ -0.00168 -0.00036 -0.00062 0.00193 0.00000 149 4XY 0.00030 0.00023 0.00115 -0.00124 0.00006 150 4XZ 0.00071 -0.00018 -0.00028 0.00028 -0.00001 151 4YZ 0.00090 0.00072 -0.00105 0.00234 -0.00004 152 18 C 1S 0.01211 -0.00064 -0.00023 -0.00436 -0.00040 153 2S -0.02537 -0.00237 -0.00148 0.00708 0.00088 154 2PX 0.03596 -0.00085 0.00801 -0.01059 -0.00102 155 2PY 0.02519 -0.00024 -0.00449 -0.01296 -0.00032 156 2PZ -0.02211 -0.00396 -0.01030 0.00344 0.00080 157 3S -0.06836 0.00217 -0.00422 0.03899 0.00331 158 3PX 0.00767 -0.00456 0.00924 -0.00106 -0.00055 159 3PY 0.01690 0.00526 0.00242 -0.00940 -0.00029 160 3PZ -0.01555 0.00104 -0.00144 0.00964 0.00093 161 4XX 0.00087 -0.00049 -0.00086 -0.00143 -0.00002 162 4YY 0.00021 0.00004 0.00179 0.00120 0.00003 163 4ZZ 0.00134 0.00056 -0.00069 -0.00027 -0.00003 164 4XY -0.00073 -0.00003 -0.00055 0.00061 -0.00001 165 4XZ 0.00303 -0.00007 0.00053 -0.00098 -0.00007 166 4YZ 0.00134 -0.00017 -0.00055 -0.00117 0.00000 167 19 H 1S -0.01648 -0.00456 0.00084 0.00553 0.00036 168 2S -0.01824 0.00275 -0.00191 0.01795 0.00049 169 20 H 1S 0.00667 0.00259 0.00142 -0.00264 -0.00005 170 2S 0.01125 0.00551 0.00419 -0.00700 0.00001 171 21 O 1S -0.00237 -0.00065 -0.00036 0.00204 0.00012 172 2S 0.00619 0.00232 0.00186 -0.00469 -0.00040 173 2PX -0.02779 0.00097 0.00900 0.00508 0.00037 174 2PY -0.00448 0.01057 0.00443 0.01502 0.00005 175 2PZ 0.00665 0.00939 -0.00999 0.01365 0.00004 176 3S 0.01570 0.00199 -0.00168 -0.01649 -0.00096 177 3PX -0.02331 0.00047 0.00919 0.00463 0.00054 178 3PY -0.00470 0.00834 0.00266 0.01313 0.00008 179 3PZ 0.00768 0.00723 -0.00575 0.00910 -0.00006 180 4XX -0.00028 0.00015 0.00008 0.00017 0.00002 181 4YY 0.00030 -0.00043 0.00036 -0.00033 0.00001 182 4ZZ -0.00070 0.00013 0.00037 0.00081 0.00000 183 4XY 0.00041 -0.00019 -0.00025 -0.00015 -0.00001 184 4XZ 0.00000 -0.00011 0.00041 -0.00011 0.00000 185 4YZ -0.00011 -0.00018 0.00027 -0.00020 -0.00001 186 22 H 1S 0.00604 0.00231 0.00203 0.00205 -0.00011 187 2S 0.01342 0.00219 -0.00023 0.00177 -0.00042 188 23 H 1S 0.03361 -0.00589 -0.00717 -0.03759 -0.00053 189 2S 0.04505 -0.00114 -0.00787 -0.05668 -0.00157 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00030 0.00093 58 4XY 0.00003 0.00010 0.00093 59 4XZ -0.00002 -0.00007 -0.00071 0.00129 60 4YZ 0.00023 0.00035 -0.00001 0.00011 0.00085 61 5 C 1S -0.00690 0.00200 -0.00008 0.00016 -0.00032 62 2S 0.01191 -0.00471 0.00020 -0.00034 0.00029 63 2PX -0.00027 0.00005 0.01158 -0.00027 -0.00022 64 2PY -0.00849 0.00824 -0.00019 0.00014 0.00024 65 2PZ 0.00021 0.00152 -0.00041 0.00080 0.01042 66 3S 0.01302 -0.00545 0.00073 -0.00078 0.00034 67 3PX -0.00002 0.00006 0.00535 -0.00008 -0.00003 68 3PY -0.00467 0.00445 -0.00016 0.00001 -0.00012 69 3PZ 0.00039 0.00108 -0.00009 0.00052 0.00538 70 4XX -0.00011 0.00026 0.00006 0.00004 0.00042 71 4YY -0.00003 -0.00024 0.00002 -0.00005 -0.00008 72 4ZZ -0.00024 0.00015 -0.00009 -0.00001 -0.00033 73 4XY -0.00002 0.00009 0.00087 -0.00055 -0.00002 74 4XZ -0.00005 -0.00001 0.00055 0.00000 -0.00010 75 4YZ 0.00008 0.00033 -0.00002 0.00010 0.00056 76 6 C 1S -0.00056 0.00004 0.00003 0.00010 0.00133 77 2S 0.00070 -0.00092 -0.00010 -0.00023 -0.00308 78 2PX 0.00015 -0.00018 0.00005 0.00073 -0.00070 79 2PY -0.00142 0.00081 0.00028 0.00012 0.00425 80 2PZ 0.00163 -0.00149 -0.00046 -0.00051 -0.00859 81 3S 0.00025 0.00021 0.00037 -0.00059 -0.00178 82 3PX -0.00008 0.00000 0.00093 0.00016 -0.00014 83 3PY -0.00025 -0.00108 0.00000 0.00013 0.00073 84 3PZ -0.00021 -0.00064 -0.00050 -0.00005 -0.00420 85 4XX -0.00021 0.00004 -0.00001 0.00010 0.00013 86 4YY 0.00004 -0.00008 0.00003 0.00000 0.00016 87 4ZZ 0.00026 -0.00005 -0.00001 -0.00010 -0.00013 88 4XY -0.00004 0.00000 -0.00006 0.00001 0.00002 89 4XZ 0.00006 0.00001 0.00038 -0.00012 0.00000 90 4YZ -0.00032 0.00020 0.00002 -0.00002 0.00022 91 7 H 1S 0.00623 -0.00179 0.00042 0.00017 0.00552 92 2S 0.00688 -0.00434 0.00031 0.00005 0.00303 93 8 H 1S 0.00003 0.00002 0.00005 -0.00225 0.00044 94 2S -0.00033 0.00090 0.00053 -0.00341 0.00114 95 9 H 1S -0.00039 0.00058 0.00010 0.00067 -0.00091 96 2S -0.00066 0.00055 -0.00030 0.00159 -0.00212 97 10 H 1S -0.00006 -0.00017 0.00022 -0.00003 0.00184 98 2S 0.00051 0.00002 0.00030 0.00004 0.00262 99 11 H 1S 0.00233 0.00096 -0.00680 0.00135 0.00412 100 2S -0.00083 0.00191 -0.00691 0.00245 0.00366 101 12 H 1S 0.00190 0.00116 0.00703 -0.00089 0.00308 102 2S -0.00132 0.00229 0.00672 -0.00175 0.00264 103 13 H 1S -0.00521 -0.00129 0.00847 -0.01174 -0.00602 104 2S -0.00369 -0.00041 0.00805 -0.01094 -0.00493 105 14 H 1S -0.00542 -0.00379 -0.00923 0.01027 -0.00492 106 2S -0.00374 -0.00293 -0.00850 0.01027 -0.00368 107 15 C 1S 0.00025 -0.00113 -0.00004 0.00155 0.00003 108 2S -0.00103 0.00132 0.00040 -0.00369 -0.00064 109 2PX 0.00194 -0.00395 0.00010 0.00562 0.00163 110 2PY 0.00151 -0.00163 0.00071 0.00219 0.00060 111 2PZ -0.00195 0.00334 0.00013 -0.00699 -0.00119 112 3S -0.00251 0.00233 0.00153 -0.00449 0.00120 113 3PX 0.00087 -0.00060 -0.00096 0.00332 0.00162 114 3PY 0.00023 0.00002 -0.00049 0.00173 0.00108 115 3PZ -0.00101 0.00157 0.00041 -0.00322 0.00033 116 4XX -0.00012 0.00018 0.00000 0.00005 -0.00018 117 4YY 0.00030 -0.00025 0.00005 0.00004 0.00012 118 4ZZ -0.00008 0.00008 -0.00008 0.00022 0.00024 119 4XY 0.00010 0.00004 0.00002 -0.00019 0.00006 120 4XZ 0.00015 -0.00045 0.00003 0.00016 -0.00014 121 4YZ -0.00004 -0.00005 -0.00003 0.00020 -0.00005 122 16 O 1S -0.00008 0.00034 -0.00011 -0.00006 0.00013 123 2S 0.00015 -0.00067 0.00023 0.00005 -0.00014 124 2PX 0.00041 0.00167 -0.00036 0.00007 0.00038 125 2PY -0.00056 0.00028 -0.00016 -0.00056 -0.00040 126 2PZ 0.00017 -0.00101 0.00055 -0.00107 0.00079 127 3S 0.00073 -0.00166 0.00055 0.00030 -0.00159 128 3PX 0.00012 0.00143 -0.00016 -0.00029 0.00069 129 3PY -0.00035 0.00008 0.00000 -0.00063 -0.00052 130 3PZ 0.00029 -0.00102 0.00038 -0.00016 0.00075 131 4XX -0.00006 0.00008 0.00000 -0.00022 0.00001 132 4YY 0.00000 0.00005 0.00002 -0.00004 0.00005 133 4ZZ 0.00000 0.00002 -0.00003 0.00017 0.00011 134 4XY -0.00001 0.00010 -0.00004 0.00000 0.00003 135 4XZ 0.00004 -0.00003 0.00005 0.00002 0.00001 136 4YZ -0.00003 -0.00001 0.00003 -0.00010 0.00001 137 17 C 1S 0.00003 -0.00011 -0.00015 0.00039 0.00004 138 2S -0.00040 0.00033 0.00010 -0.00079 -0.00002 139 2PX 0.00046 -0.00035 -0.00023 0.00074 -0.00001 140 2PY -0.00016 -0.00019 -0.00027 0.00068 -0.00035 141 2PZ 0.00018 -0.00027 0.00081 -0.00079 0.00025 142 3S -0.00048 0.00055 0.00010 -0.00115 -0.00009 143 3PX 0.00009 0.00014 0.00005 -0.00019 0.00001 144 3PY 0.00003 -0.00012 0.00025 -0.00001 -0.00026 145 3PZ 0.00012 -0.00028 0.00037 -0.00054 0.00024 146 4XX -0.00002 -0.00007 -0.00004 0.00005 0.00001 147 4YY 0.00003 -0.00002 -0.00003 0.00002 0.00001 148 4ZZ 0.00002 0.00007 0.00007 -0.00004 -0.00003 149 4XY 0.00003 -0.00006 0.00001 0.00001 -0.00001 150 4XZ 0.00000 0.00001 0.00002 -0.00004 0.00000 151 4YZ -0.00003 0.00004 -0.00002 -0.00004 0.00000 152 18 C 1S -0.00006 0.00030 0.00003 -0.00011 0.00002 153 2S 0.00013 -0.00025 -0.00029 0.00049 0.00056 154 2PX 0.00019 -0.00009 0.00067 -0.00029 -0.00052 155 2PY -0.00199 0.00154 -0.00138 0.00024 -0.00022 156 2PZ -0.00049 0.00025 -0.00049 0.00004 0.00076 157 3S 0.00113 -0.00231 -0.00141 0.00085 -0.00095 158 3PX 0.00048 -0.00021 0.00122 -0.00041 -0.00097 159 3PY -0.00169 0.00147 -0.00141 0.00061 0.00042 160 3PZ -0.00013 -0.00034 -0.00060 0.00001 -0.00055 161 4XX -0.00003 0.00008 0.00001 -0.00003 0.00008 162 4YY 0.00001 -0.00002 0.00003 -0.00005 0.00008 163 4ZZ -0.00002 -0.00005 -0.00003 0.00007 -0.00025 164 4XY -0.00006 0.00010 0.00000 -0.00016 -0.00015 165 4XZ -0.00006 0.00004 -0.00001 -0.00005 0.00018 166 4YZ 0.00004 -0.00008 -0.00002 0.00019 0.00011 167 19 H 1S -0.00009 0.00017 0.00055 -0.00060 0.00000 168 2S 0.00014 0.00023 0.00042 0.00008 -0.00018 169 20 H 1S 0.00002 -0.00027 -0.00026 0.00040 0.00002 170 2S 0.00015 -0.00071 -0.00033 0.00090 0.00011 171 21 O 1S -0.00006 -0.00009 0.00015 -0.00003 -0.00019 172 2S -0.00001 0.00011 -0.00039 0.00008 0.00022 173 2PX 0.00118 -0.00060 0.00054 0.00051 -0.00070 174 2PY 0.00062 -0.00073 -0.00015 0.00026 -0.00001 175 2PZ -0.00082 -0.00058 -0.00119 0.00039 0.00032 176 3S 0.00016 0.00036 -0.00035 0.00008 0.00158 177 3PX 0.00086 -0.00060 0.00027 0.00043 -0.00076 178 3PY 0.00053 -0.00064 -0.00001 0.00015 -0.00024 179 3PZ -0.00052 -0.00044 -0.00087 0.00040 0.00019 180 4XX -0.00005 0.00000 -0.00008 0.00004 -0.00002 181 4YY -0.00002 0.00002 -0.00001 -0.00003 -0.00005 182 4ZZ 0.00000 0.00000 0.00002 -0.00003 -0.00011 183 4XY 0.00000 -0.00001 0.00002 -0.00002 0.00006 184 4XZ 0.00001 0.00001 -0.00002 -0.00001 -0.00001 185 4YZ 0.00006 -0.00001 0.00006 0.00002 0.00000 186 22 H 1S -0.00025 0.00013 -0.00016 -0.00018 -0.00108 187 2S -0.00023 0.00016 0.00018 -0.00096 -0.00207 188 23 H 1S -0.00001 -0.00062 -0.00025 0.00241 0.00089 189 2S -0.00003 -0.00030 -0.00062 0.00308 0.00169 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.05380 0.30601 63 2PX -0.00053 -0.00079 0.41276 64 2PY -0.00222 0.00187 0.00171 0.38131 65 2PZ -0.00315 0.00328 -0.00170 0.00899 0.38501 66 3S -0.18744 0.28605 0.00722 -0.00474 -0.03195 67 3PX -0.00179 0.00202 0.18594 0.00107 0.00058 68 3PY 0.00057 0.00364 -0.00089 0.17519 0.00425 69 3PZ 0.00137 0.00353 0.00235 0.00504 0.18468 70 4XX -0.01814 0.00083 0.00297 0.01098 0.01520 71 4YY -0.01548 -0.00521 -0.00014 -0.01559 -0.00009 72 4ZZ -0.01597 -0.00412 -0.00289 0.00820 -0.01088 73 4XY -0.00009 0.00007 0.01564 0.00040 -0.00017 74 4XZ 0.00030 -0.00080 0.01919 -0.00008 -0.00266 75 4YZ -0.00174 0.00351 -0.00024 0.00150 0.01115 76 6 C 1S 0.01012 -0.01894 0.00253 -0.01807 0.05794 77 2S -0.01683 0.02795 -0.00635 0.03919 -0.12441 78 2PX -0.00441 0.00991 0.00828 0.00896 -0.02023 79 2PY 0.02244 -0.04262 0.00569 -0.02615 0.10192 80 2PZ -0.05650 0.11405 -0.01907 0.10247 -0.28238 81 3S -0.00153 0.00834 0.00512 0.02465 -0.10026 82 3PX -0.00096 0.00149 0.01575 0.00433 -0.00519 83 3PY 0.00992 -0.01700 -0.00181 -0.01204 0.02276 84 3PZ -0.01140 0.03226 -0.01395 0.05589 -0.12381 85 4XX 0.00217 -0.00521 0.00161 -0.00080 0.00813 86 4YY 0.00162 -0.00335 0.00026 -0.00794 0.00261 87 4ZZ -0.00584 0.01041 -0.00163 0.00795 -0.00376 88 4XY 0.00023 -0.00056 -0.00121 0.00036 0.00089 89 4XZ -0.00064 0.00119 0.01120 0.00055 -0.00120 90 4YZ 0.00324 -0.00626 0.00071 0.00528 0.00933 91 7 H 1S -0.00704 0.01404 -0.00054 -0.03512 -0.00453 92 2S -0.00832 0.01802 -0.00080 -0.05860 -0.02083 93 8 H 1S -0.00050 0.00020 0.00052 -0.00082 -0.00093 94 2S 0.00036 -0.00330 0.00450 0.00097 0.01009 95 9 H 1S -0.00260 0.00726 -0.00099 0.00568 -0.01912 96 2S -0.00310 0.01101 -0.01244 0.01171 -0.04005 97 10 H 1S 0.00909 -0.01899 0.00246 -0.02699 0.02324 98 2S 0.00932 -0.01884 0.00450 -0.05315 0.04899 99 11 H 1S -0.05379 0.10515 -0.21295 0.09000 0.13565 100 2S -0.00796 0.02497 -0.18948 0.07454 0.12231 101 12 H 1S -0.05362 0.10274 0.22728 0.09232 0.10896 102 2S -0.00534 0.01863 0.19536 0.07466 0.09662 103 13 H 1S 0.00759 -0.01870 0.01963 0.02873 -0.01316 104 2S 0.00901 -0.01931 0.03851 0.05197 -0.01486 105 14 H 1S 0.00908 -0.02193 -0.01957 0.02899 -0.00458 106 2S 0.01100 -0.02278 -0.03716 0.05134 -0.00348 107 15 C 1S -0.00254 0.00516 -0.00064 -0.00226 -0.00841 108 2S 0.00511 -0.00791 0.00110 0.00497 0.01279 109 2PX -0.00529 0.00885 -0.00324 -0.01220 -0.01226 110 2PY 0.00294 -0.00333 -0.00437 -0.00713 0.01374 111 2PZ 0.00464 -0.00797 0.00132 0.00987 0.01074 112 3S 0.01060 -0.02800 0.01367 0.00771 0.07532 113 3PX -0.00088 0.00071 -0.00976 -0.01479 -0.00180 114 3PY 0.00138 -0.00295 -0.01170 -0.00239 0.01711 115 3PZ 0.00265 -0.00990 0.00498 -0.00086 0.02151 116 4XX -0.00001 0.00018 -0.00051 0.00120 -0.00062 117 4YY -0.00008 0.00016 -0.00039 -0.00175 0.00114 118 4ZZ -0.00039 0.00068 0.00089 0.00040 -0.00081 119 4XY -0.00011 0.00029 0.00045 -0.00058 -0.00039 120 4XZ -0.00041 0.00083 -0.00047 -0.00101 -0.00100 121 4YZ 0.00004 -0.00051 -0.00031 -0.00080 0.00097 122 16 O 1S 0.00050 -0.00106 0.00045 -0.00007 0.00155 123 2S -0.00045 0.00165 -0.00026 -0.00151 -0.00181 124 2PX 0.00323 -0.00575 0.00129 -0.00213 0.00837 125 2PY -0.00002 -0.00013 -0.00391 0.00488 -0.00491 126 2PZ -0.00297 0.00629 0.00738 -0.00101 0.00101 127 3S -0.00525 0.00947 -0.00522 0.00707 -0.02016 128 3PX 0.00338 -0.00719 0.00246 -0.00425 0.01229 129 3PY -0.00097 0.00043 -0.00450 0.00432 -0.00614 130 3PZ -0.00313 0.00533 0.00681 -0.00244 0.00043 131 4XX 0.00037 -0.00011 0.00076 -0.00031 0.00054 132 4YY 0.00025 -0.00027 -0.00011 -0.00063 0.00053 133 4ZZ 0.00034 -0.00018 0.00017 -0.00072 0.00035 134 4XY 0.00008 -0.00012 0.00019 0.00016 0.00024 135 4XZ -0.00001 -0.00004 -0.00022 -0.00024 0.00001 136 4YZ -0.00017 0.00013 -0.00002 -0.00009 -0.00015 137 17 C 1S -0.00064 0.00116 0.00367 -0.00058 0.00152 138 2S 0.00102 -0.00334 -0.00931 0.00137 -0.00372 139 2PX -0.00115 0.00363 0.00728 -0.00246 0.00524 140 2PY -0.00043 -0.00062 -0.00353 0.00084 -0.00544 141 2PZ 0.00374 -0.00583 -0.01952 -0.00419 -0.00576 142 3S 0.00330 -0.00304 -0.01430 0.00402 -0.00881 143 3PX 0.00008 -0.00184 -0.00641 0.00252 0.00192 144 3PY -0.00148 0.00202 0.00332 0.00147 -0.00475 145 3PZ 0.00235 -0.00369 -0.01755 -0.00407 -0.00656 146 4XX -0.00041 0.00011 0.00095 -0.00068 0.00045 147 4YY -0.00015 0.00022 0.00034 -0.00006 -0.00025 148 4ZZ 0.00019 -0.00017 -0.00054 0.00029 -0.00039 149 4XY -0.00011 0.00062 0.00002 0.00012 -0.00032 150 4XZ 0.00013 -0.00016 -0.00065 0.00007 0.00009 151 4YZ 0.00022 -0.00049 -0.00039 -0.00011 0.00008 152 18 C 1S -0.00252 0.00418 0.00564 0.00049 -0.00706 153 2S 0.00448 -0.01310 -0.01410 -0.00286 0.02462 154 2PX -0.00659 0.01391 0.01379 0.00060 -0.03287 155 2PY 0.00022 -0.00381 -0.00828 0.00486 0.00019 156 2PZ 0.00917 -0.02287 -0.01354 -0.00695 0.03368 157 3S 0.00941 -0.00792 -0.03810 0.00497 0.00343 158 3PX -0.00456 0.01118 0.02610 -0.00610 -0.03773 159 3PY 0.00156 -0.00726 -0.01738 0.00227 0.02394 160 3PZ 0.00822 -0.00765 -0.01312 -0.00355 0.00082 161 4XX 0.00029 -0.00099 0.00000 -0.00016 0.00318 162 4YY 0.00036 -0.00104 -0.00056 -0.00135 0.00310 163 4ZZ -0.00178 0.00299 0.00150 0.00182 -0.00938 164 4XY -0.00018 0.00057 0.00014 0.00097 -0.00220 165 4XZ 0.00067 -0.00157 -0.00056 -0.00150 0.00523 166 4YZ 0.00021 -0.00060 -0.00067 0.00010 0.00061 167 19 H 1S 0.00272 -0.00430 -0.00928 0.00113 -0.00209 168 2S 0.00033 -0.00012 0.00784 0.00088 0.00570 169 20 H 1S -0.00121 0.00160 0.00483 -0.00151 0.00278 170 2S -0.00200 0.00331 0.01081 -0.00550 0.00284 171 21 O 1S -0.00080 0.00139 0.00323 0.00141 -0.00342 172 2S 0.00235 -0.00287 -0.00723 -0.00425 0.00369 173 2PX -0.00476 0.01635 0.01332 0.00541 -0.01497 174 2PY 0.00076 0.00278 -0.00521 -0.00520 -0.00420 175 2PZ 0.00313 -0.01359 -0.02158 -0.00595 -0.00499 176 3S 0.00078 -0.00734 -0.01562 -0.00270 0.03213 177 3PX -0.00182 0.01117 0.00751 0.00185 -0.01572 178 3PY 0.00015 0.00354 0.00122 -0.00366 -0.00976 179 3PZ 0.00135 -0.00825 -0.01346 -0.00503 -0.00630 180 4XX 0.00034 -0.00064 -0.00069 -0.00067 0.00005 181 4YY 0.00021 -0.00013 -0.00032 -0.00041 -0.00077 182 4ZZ -0.00007 0.00099 0.00103 0.00009 -0.00314 183 4XY 0.00015 -0.00074 -0.00038 -0.00052 0.00116 184 4XZ 0.00016 -0.00003 -0.00120 -0.00018 -0.00013 185 4YZ -0.00019 0.00071 0.00138 0.00037 0.00027 186 22 H 1S -0.00605 0.01228 0.00315 0.00864 -0.03154 187 2S -0.00814 0.02021 0.01081 0.01128 -0.06315 188 23 H 1S -0.00103 0.00055 0.00092 -0.00126 -0.00031 189 2S -0.00251 0.00183 -0.00305 -0.00292 -0.00208 66 67 68 69 70 66 3S 0.30553 67 3PX 0.00641 0.08489 68 3PY -0.00287 0.00019 0.08707 69 3PZ -0.01988 0.00266 0.00457 0.09965 70 4XX 0.00074 0.00137 0.00469 0.00708 0.00112 71 4YY -0.00444 -0.00009 -0.00627 -0.00038 -0.00039 72 4ZZ -0.00219 -0.00128 0.00327 -0.00453 -0.00008 73 4XY 0.00055 0.00708 0.00008 -0.00001 0.00012 74 4XZ -0.00067 0.00842 -0.00039 -0.00130 0.00008 75 4YZ 0.00290 0.00002 0.00109 0.00560 0.00052 76 6 C 1S 0.01394 -0.00003 -0.00620 0.00651 0.00211 77 2S 0.00921 -0.00116 0.01202 -0.03462 -0.00482 78 2PX 0.01700 0.00664 0.01037 0.00024 -0.00184 79 2PY -0.07641 0.00185 0.00042 0.04351 0.00119 80 2PZ 0.13174 -0.01067 0.04929 -0.14952 -0.00734 81 3S -0.02293 0.00490 0.01334 0.00039 -0.00480 82 3PX 0.00298 0.00781 0.00457 0.00196 -0.00056 83 3PY -0.01732 -0.00114 -0.00612 -0.00289 -0.00004 84 3PZ 0.03954 -0.00760 0.02474 -0.06953 -0.00297 85 4XX -0.00479 0.00075 -0.00152 0.00315 0.00042 86 4YY -0.00624 0.00001 -0.00293 0.00193 -0.00025 87 4ZZ 0.01306 -0.00067 0.00418 -0.00290 0.00015 88 4XY -0.00059 -0.00089 -0.00010 0.00003 0.00008 89 4XZ 0.00182 0.00532 0.00031 -0.00060 0.00008 90 4YZ -0.00695 0.00035 0.00230 0.00509 0.00047 91 7 H 1S 0.04544 -0.00092 -0.03581 -0.00186 -0.00063 92 2S 0.04395 -0.00110 -0.04595 -0.00676 -0.00190 93 8 H 1S 0.00353 0.00005 -0.00209 -0.00133 0.00013 94 2S -0.00191 0.00190 -0.00099 0.00536 0.00067 95 9 H 1S 0.01578 0.00585 0.00705 -0.01689 -0.00031 96 2S 0.01986 -0.00003 0.01064 -0.02657 -0.00121 97 10 H 1S -0.05105 0.00103 -0.00612 0.01940 -0.00157 98 2S -0.04958 0.00109 -0.01689 0.02846 -0.00084 99 11 H 1S 0.08381 -0.09420 0.04360 0.06516 0.00671 100 2S 0.00629 -0.08413 0.03492 0.05812 0.00551 101 12 H 1S 0.09099 0.10329 0.04143 0.05395 0.00913 102 2S 0.00720 0.08624 0.02891 0.04090 0.00778 103 13 H 1S -0.02321 0.00925 0.01579 -0.01222 -0.00028 104 2S -0.02112 0.01705 0.02203 -0.01043 0.00098 105 14 H 1S -0.03357 -0.01021 0.01687 -0.00680 -0.00017 106 2S -0.03143 -0.01689 0.02326 -0.00102 0.00084 107 15 C 1S 0.01211 -0.00064 0.00023 -0.00436 -0.00040 108 2S -0.02537 -0.00236 0.00148 0.00708 0.00088 109 2PX 0.03596 -0.00085 -0.00801 -0.01059 -0.00102 110 2PY -0.02520 0.00024 -0.00449 0.01296 0.00032 111 2PZ -0.02211 -0.00395 0.01030 0.00345 0.00080 112 3S -0.06837 0.00217 0.00422 0.03899 0.00331 113 3PX 0.00768 -0.00456 -0.00924 -0.00106 -0.00055 114 3PY -0.01690 -0.00526 0.00242 0.00940 0.00029 115 3PZ -0.01555 0.00104 0.00144 0.00964 0.00093 116 4XX 0.00087 -0.00049 0.00086 -0.00143 -0.00002 117 4YY 0.00021 0.00004 -0.00179 0.00120 0.00003 118 4ZZ 0.00134 0.00056 0.00069 -0.00027 -0.00003 119 4XY 0.00073 0.00003 -0.00055 -0.00061 0.00001 120 4XZ 0.00303 -0.00007 -0.00053 -0.00098 -0.00007 121 4YZ -0.00134 0.00017 -0.00055 0.00117 0.00000 122 16 O 1S -0.00237 -0.00065 0.00036 0.00204 0.00012 123 2S 0.00619 0.00232 -0.00186 -0.00469 -0.00040 124 2PX -0.02780 0.00097 -0.00900 0.00508 0.00037 125 2PY 0.00449 -0.01057 0.00443 -0.01503 -0.00005 126 2PZ 0.00665 0.00939 0.00999 0.01364 0.00004 127 3S 0.01569 0.00199 0.00168 -0.01649 -0.00096 128 3PX -0.02332 0.00047 -0.00919 0.00463 0.00054 129 3PY 0.00470 -0.00835 0.00266 -0.01313 -0.00008 130 3PZ 0.00769 0.00723 0.00575 0.00910 -0.00006 131 4XX -0.00028 0.00015 -0.00008 0.00017 0.00002 132 4YY 0.00030 -0.00043 -0.00036 -0.00033 0.00001 133 4ZZ -0.00070 0.00013 -0.00037 0.00081 0.00000 134 4XY -0.00041 0.00019 -0.00025 0.00015 0.00001 135 4XZ 0.00000 -0.00011 -0.00041 -0.00011 0.00000 136 4YZ 0.00011 0.00018 0.00027 0.00020 0.00001 137 17 C 1S 0.00170 0.00193 0.00077 0.00098 -0.00017 138 2S 0.00159 -0.00336 -0.00100 -0.00473 -0.00004 139 2PX -0.00303 0.00263 -0.00069 0.00593 -0.00015 140 2PY 0.01255 0.00064 -0.00264 -0.00783 -0.00029 141 2PZ -0.02459 -0.00959 -0.00624 0.00034 0.00042 142 3S 0.00277 -0.00664 0.00137 -0.00689 -0.00024 143 3PX -0.00635 -0.00289 0.00145 0.00428 -0.00006 144 3PY 0.00634 0.00019 -0.00116 -0.00871 -0.00010 145 3PZ -0.00635 -0.00769 -0.00490 -0.00731 -0.00006 146 4XX 0.00189 0.00058 -0.00053 -0.00108 0.00002 147 4YY -0.00038 0.00013 -0.00026 -0.00071 -0.00002 148 4ZZ -0.00168 -0.00036 0.00062 0.00193 0.00000 149 4XY -0.00030 -0.00023 0.00115 0.00124 -0.00006 150 4XZ 0.00071 -0.00018 0.00028 0.00028 -0.00001 151 4YZ -0.00090 -0.00072 -0.00105 -0.00234 0.00004 152 18 C 1S 0.00445 0.00604 0.00022 -0.00564 -0.00053 153 2S -0.01029 -0.00661 -0.00457 0.01451 0.00085 154 2PX 0.02582 0.00754 0.00469 -0.02604 -0.00028 155 2PY 0.01598 -0.00785 0.00631 -0.01044 -0.00025 156 2PZ -0.04224 0.00413 -0.01280 0.04168 0.00052 157 3S 0.00633 -0.01685 -0.00970 -0.00182 0.00051 158 3PX 0.00978 0.01165 0.00144 -0.01279 -0.00131 159 3PY -0.01162 -0.01117 0.00520 0.00755 0.00066 160 3PZ -0.01093 -0.00197 -0.00668 0.00531 -0.00026 161 4XX -0.00147 0.00071 0.00059 0.00499 0.00007 162 4YY -0.00392 -0.00051 -0.00061 0.00147 0.00006 163 4ZZ 0.00587 0.00011 0.00040 -0.00791 -0.00023 164 4XY -0.00044 -0.00018 0.00049 -0.00130 0.00003 165 4XZ -0.00037 -0.00013 -0.00120 0.00015 0.00024 166 4YZ -0.00161 0.00006 -0.00046 0.00087 -0.00001 167 19 H 1S -0.01649 -0.00456 -0.00084 0.00553 0.00036 168 2S -0.01824 0.00275 0.00191 0.01795 0.00049 169 20 H 1S 0.00667 0.00259 -0.00142 -0.00264 -0.00005 170 2S 0.01125 0.00551 -0.00419 -0.00700 0.00001 171 21 O 1S 0.00969 0.00211 0.00153 -0.00243 -0.00020 172 2S -0.01957 -0.00501 -0.00341 0.00454 0.00030 173 2PX -0.00142 0.00321 0.01695 0.02303 -0.00163 174 2PY -0.03633 -0.01461 -0.00682 -0.01199 0.00000 175 2PZ 0.00341 -0.01368 -0.03235 -0.06818 0.00069 176 3S -0.03681 -0.00943 -0.00212 0.01999 0.00134 177 3PX -0.00378 0.00197 0.01119 0.01715 -0.00135 178 3PY -0.02135 -0.00792 -0.00535 -0.01245 -0.00021 179 3PZ 0.00374 -0.00927 -0.02284 -0.05030 0.00043 180 4XX -0.00052 -0.00032 -0.00076 -0.00045 -0.00001 181 4YY 0.00197 0.00048 0.00020 0.00040 -0.00008 182 4ZZ 0.00101 0.00013 0.00011 -0.00203 -0.00009 183 4XY 0.00013 0.00021 -0.00086 -0.00019 0.00009 184 4XZ -0.00012 -0.00067 0.00042 0.00048 -0.00002 185 4YZ 0.00008 0.00075 0.00133 0.00262 -0.00003 186 22 H 1S 0.03362 -0.00589 0.00718 -0.03760 -0.00053 187 2S 0.04506 -0.00114 0.00787 -0.05669 -0.00157 188 23 H 1S 0.00605 0.00231 -0.00203 0.00205 -0.00011 189 2S 0.01342 0.00219 0.00022 0.00177 -0.00042 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00030 0.00093 73 4XY -0.00003 -0.00010 0.00093 74 4XZ -0.00002 -0.00007 0.00071 0.00129 75 4YZ -0.00023 -0.00035 -0.00001 -0.00011 0.00085 76 6 C 1S 0.00099 -0.00507 0.00024 -0.00057 0.00352 77 2S -0.00256 0.00991 -0.00037 0.00111 -0.00668 78 2PX -0.00041 0.00189 0.00143 -0.01081 -0.00074 79 2PY 0.00939 -0.00725 -0.00041 -0.00071 -0.00495 80 2PZ -0.00377 0.00546 -0.00074 0.00131 -0.00862 81 3S -0.00180 0.00954 0.00008 0.00111 -0.00490 82 3PX -0.00012 0.00057 0.00156 -0.00378 -0.00008 83 3PY 0.00368 -0.00264 -0.00029 -0.00018 -0.00346 84 3PZ -0.00170 0.00262 -0.00068 0.00061 -0.00433 85 4XX -0.00022 -0.00009 0.00008 0.00008 0.00036 86 4YY 0.00082 -0.00042 -0.00004 0.00002 -0.00041 87 4ZZ -0.00048 0.00005 -0.00003 -0.00016 0.00022 88 4XY -0.00006 -0.00004 -0.00004 0.00033 0.00004 89 4XZ 0.00002 -0.00011 0.00040 0.00084 0.00002 90 4YZ -0.00017 0.00003 0.00003 -0.00003 0.00026 91 7 H 1S -0.00006 -0.00017 -0.00022 -0.00003 -0.00184 92 2S 0.00051 0.00002 -0.00030 0.00004 -0.00262 93 8 H 1S -0.00039 0.00058 -0.00010 0.00067 0.00091 94 2S -0.00066 0.00055 0.00030 0.00159 0.00212 95 9 H 1S 0.00003 0.00002 -0.00005 -0.00225 -0.00044 96 2S -0.00033 0.00090 -0.00053 -0.00341 -0.00114 97 10 H 1S 0.00623 -0.00180 -0.00041 0.00017 -0.00552 98 2S 0.00688 -0.00434 -0.00031 0.00005 -0.00303 99 11 H 1S -0.00520 -0.00129 -0.00847 -0.01174 0.00602 100 2S -0.00369 -0.00040 -0.00805 -0.01094 0.00493 101 12 H 1S -0.00542 -0.00379 0.00923 0.01027 0.00492 102 2S -0.00374 -0.00293 0.00850 0.01027 0.00368 103 13 H 1S 0.00232 0.00096 0.00680 0.00135 -0.00412 104 2S -0.00083 0.00191 0.00691 0.00245 -0.00366 105 14 H 1S 0.00190 0.00116 -0.00703 -0.00089 -0.00308 106 2S -0.00132 0.00229 -0.00672 -0.00175 -0.00264 107 15 C 1S -0.00006 0.00030 -0.00003 -0.00011 -0.00002 108 2S 0.00013 -0.00025 0.00029 0.00049 -0.00056 109 2PX 0.00019 -0.00009 -0.00067 -0.00029 0.00052 110 2PY 0.00199 -0.00154 -0.00138 -0.00024 -0.00022 111 2PZ -0.00049 0.00025 0.00049 0.00004 -0.00076 112 3S 0.00113 -0.00231 0.00141 0.00085 0.00095 113 3PX 0.00048 -0.00021 -0.00122 -0.00041 0.00097 114 3PY 0.00169 -0.00147 -0.00141 -0.00061 0.00042 115 3PZ -0.00013 -0.00034 0.00060 0.00001 0.00055 116 4XX -0.00003 0.00008 -0.00001 -0.00003 -0.00008 117 4YY 0.00001 -0.00002 -0.00003 -0.00005 -0.00008 118 4ZZ -0.00002 -0.00005 0.00003 0.00007 0.00025 119 4XY 0.00006 -0.00010 0.00000 0.00016 -0.00015 120 4XZ -0.00006 0.00004 0.00001 -0.00005 -0.00018 121 4YZ -0.00004 0.00008 -0.00002 -0.00019 0.00011 122 16 O 1S -0.00006 -0.00009 -0.00015 -0.00003 0.00019 123 2S -0.00001 0.00011 0.00039 0.00008 -0.00022 124 2PX 0.00118 -0.00060 -0.00054 0.00051 0.00070 125 2PY -0.00062 0.00073 -0.00015 -0.00026 -0.00001 126 2PZ -0.00082 -0.00058 0.00118 0.00039 -0.00032 127 3S 0.00016 0.00036 0.00035 0.00008 -0.00158 128 3PX 0.00086 -0.00060 -0.00027 0.00043 0.00076 129 3PY -0.00053 0.00064 -0.00001 -0.00015 -0.00024 130 3PZ -0.00052 -0.00044 0.00087 0.00040 -0.00019 131 4XX -0.00005 0.00000 0.00008 0.00004 0.00002 132 4YY -0.00002 0.00002 0.00001 -0.00003 0.00005 133 4ZZ 0.00000 0.00000 -0.00002 -0.00003 0.00011 134 4XY 0.00000 0.00001 0.00002 0.00002 0.00006 135 4XZ 0.00001 0.00001 0.00002 -0.00001 0.00001 136 4YZ -0.00006 0.00001 0.00006 -0.00002 0.00000 137 17 C 1S 0.00003 -0.00011 0.00015 0.00039 -0.00004 138 2S -0.00040 0.00033 -0.00010 -0.00079 0.00002 139 2PX 0.00046 -0.00035 0.00023 0.00074 0.00001 140 2PY 0.00016 0.00019 -0.00027 -0.00068 -0.00035 141 2PZ 0.00018 -0.00027 -0.00081 -0.00079 -0.00025 142 3S -0.00048 0.00055 -0.00010 -0.00115 0.00009 143 3PX 0.00009 0.00014 -0.00005 -0.00019 -0.00001 144 3PY -0.00003 0.00012 0.00025 0.00001 -0.00026 145 3PZ 0.00012 -0.00028 -0.00037 -0.00054 -0.00023 146 4XX -0.00002 -0.00007 0.00004 0.00005 -0.00001 147 4YY 0.00003 -0.00002 0.00003 0.00002 -0.00001 148 4ZZ 0.00002 0.00007 -0.00007 -0.00004 0.00003 149 4XY -0.00003 0.00006 0.00001 -0.00001 -0.00001 150 4XZ 0.00000 0.00001 -0.00002 -0.00004 0.00000 151 4YZ 0.00003 -0.00004 -0.00002 0.00004 0.00000 152 18 C 1S 0.00025 -0.00113 0.00004 0.00155 -0.00003 153 2S -0.00103 0.00132 -0.00040 -0.00369 0.00064 154 2PX 0.00194 -0.00395 -0.00010 0.00562 -0.00163 155 2PY -0.00151 0.00163 0.00071 -0.00218 0.00060 156 2PZ -0.00195 0.00334 -0.00013 -0.00699 0.00119 157 3S -0.00251 0.00233 -0.00153 -0.00449 -0.00120 158 3PX 0.00087 -0.00060 0.00096 0.00332 -0.00162 159 3PY -0.00023 -0.00002 -0.00049 -0.00173 0.00108 160 3PZ -0.00101 0.00157 -0.00041 -0.00322 -0.00033 161 4XX -0.00012 0.00018 0.00000 0.00005 0.00018 162 4YY 0.00030 -0.00025 -0.00005 0.00004 -0.00012 163 4ZZ -0.00008 0.00008 0.00008 0.00022 -0.00024 164 4XY -0.00010 -0.00004 0.00002 0.00019 0.00006 165 4XZ 0.00015 -0.00045 -0.00003 0.00016 0.00014 166 4YZ 0.00004 0.00005 -0.00003 -0.00020 -0.00005 167 19 H 1S -0.00009 0.00017 -0.00055 -0.00060 0.00000 168 2S 0.00014 0.00023 -0.00042 0.00008 0.00018 169 20 H 1S 0.00002 -0.00027 0.00026 0.00040 -0.00002 170 2S 0.00015 -0.00071 0.00033 0.00090 -0.00011 171 21 O 1S -0.00008 0.00034 0.00011 -0.00006 -0.00013 172 2S 0.00015 -0.00067 -0.00023 0.00005 0.00014 173 2PX 0.00041 0.00167 0.00036 0.00007 -0.00038 174 2PY 0.00056 -0.00028 -0.00016 0.00056 -0.00039 175 2PZ 0.00017 -0.00101 -0.00055 -0.00108 -0.00079 176 3S 0.00073 -0.00166 -0.00055 0.00030 0.00159 177 3PX 0.00012 0.00143 0.00016 -0.00029 -0.00069 178 3PY 0.00035 -0.00008 0.00000 0.00063 -0.00052 179 3PZ 0.00029 -0.00102 -0.00037 -0.00016 -0.00075 180 4XX -0.00006 0.00008 0.00000 -0.00022 -0.00001 181 4YY 0.00000 0.00005 -0.00002 -0.00004 -0.00005 182 4ZZ 0.00000 0.00002 0.00003 0.00017 -0.00011 183 4XY 0.00001 -0.00010 -0.00004 0.00000 0.00003 184 4XZ 0.00004 -0.00003 -0.00005 0.00002 -0.00001 185 4YZ 0.00003 0.00001 0.00003 0.00010 0.00001 186 22 H 1S -0.00001 -0.00062 0.00025 0.00241 -0.00089 187 2S -0.00003 -0.00030 0.00062 0.00308 -0.00170 188 23 H 1S -0.00025 0.00013 0.00016 -0.00018 0.00108 189 2S -0.00023 0.00016 -0.00018 -0.00096 0.00207 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.05098 0.30960 78 2PX -0.00174 0.00239 0.38957 79 2PY -0.00479 0.00152 -0.00080 0.41079 80 2PZ 0.00054 0.00558 0.00211 -0.00222 0.38511 81 3S -0.22033 0.29754 0.02916 -0.00406 -0.03914 82 3PX -0.00086 -0.00286 0.15943 -0.00331 -0.00384 83 3PY 0.02008 -0.00341 -0.01139 0.15884 0.02146 84 3PZ 0.00295 -0.00338 -0.01468 -0.00041 0.17056 85 4XX -0.01384 -0.00697 -0.00128 -0.00956 -0.00981 86 4YY -0.01739 0.00095 -0.00098 0.02307 0.00003 87 4ZZ -0.01367 -0.00693 0.00188 -0.00955 0.00992 88 4XY 0.00011 -0.00017 -0.01160 -0.00132 -0.00047 89 4XZ -0.00002 0.00014 -0.01385 -0.00038 0.00122 90 4YZ -0.00001 -0.00023 -0.00075 -0.00172 -0.01103 91 7 H 1S -0.00260 0.00915 0.00055 -0.00785 0.00096 92 2S -0.00319 0.01547 0.00350 -0.02259 0.00718 93 8 H 1S -0.00742 0.01687 -0.03257 -0.01824 -0.01785 94 2S -0.01145 0.02095 -0.06225 -0.03192 -0.03803 95 9 H 1S 0.01153 -0.02361 0.04766 -0.00026 0.02429 96 2S 0.01520 -0.02315 0.08511 -0.00754 0.04796 97 10 H 1S -0.05609 0.10545 -0.00615 0.27038 -0.00555 98 2S -0.01377 0.02461 -0.01040 0.24019 -0.01036 99 11 H 1S 0.00783 -0.02083 0.01373 0.00095 -0.03019 100 2S 0.01102 -0.02468 0.03173 0.00315 -0.05946 101 12 H 1S 0.00688 -0.01982 -0.01691 0.00046 -0.02876 102 2S 0.01273 -0.02776 -0.05545 0.00577 -0.05088 103 13 H 1S -0.00287 0.01063 -0.00148 -0.00840 0.01856 104 2S -0.00446 0.01308 -0.00368 -0.01818 0.02416 105 14 H 1S -0.00239 0.00976 0.00444 -0.00824 0.01573 106 2S -0.00391 0.01186 0.01815 -0.01599 0.02061 107 15 C 1S -0.00238 0.00631 0.00740 -0.01000 -0.00175 108 2S 0.00640 -0.01146 -0.02171 0.01951 0.01102 109 2PX -0.00199 0.00994 0.00635 -0.00660 -0.00418 110 2PY 0.01028 -0.02747 -0.03215 0.03840 0.02274 111 2PZ 0.00352 -0.01014 -0.01750 0.00662 0.00637 112 3S -0.00410 -0.02631 -0.02824 0.08007 -0.03237 113 3PX -0.00008 0.00476 0.00217 -0.00339 -0.00960 114 3PY 0.00453 -0.01911 -0.02205 0.04770 0.00646 115 3PZ -0.00269 -0.00684 -0.00803 0.00447 -0.01929 116 4XX -0.00029 0.00023 0.00062 -0.00026 0.00036 117 4YY -0.00040 0.00039 0.00089 -0.00089 -0.00093 118 4ZZ -0.00016 0.00041 -0.00006 -0.00015 -0.00068 119 4XY 0.00091 -0.00179 -0.00519 0.00368 0.00337 120 4XZ -0.00020 0.00108 0.00088 -0.00074 0.00019 121 4YZ -0.00101 0.00190 0.00521 -0.00246 -0.00303 122 16 O 1S -0.00022 -0.00072 -0.00073 0.00064 -0.00149 123 2S -0.00067 0.00267 0.00540 -0.00318 -0.00101 124 2PX 0.00124 -0.00966 -0.01137 0.00835 0.00300 125 2PY -0.00126 0.00628 0.00716 -0.00979 -0.00509 126 2PZ 0.00288 -0.00309 -0.00683 0.00819 0.00371 127 3S 0.00556 -0.00209 -0.00444 -0.00245 0.02787 128 3PX -0.00001 -0.00789 -0.01032 0.00860 -0.00452 129 3PY -0.00022 0.00469 0.00193 -0.00992 -0.00076 130 3PZ 0.00202 -0.00095 -0.00365 0.00675 0.00221 131 4XX 0.00006 -0.00003 -0.00011 -0.00047 -0.00057 132 4YY -0.00039 0.00048 0.00091 -0.00040 -0.00150 133 4ZZ -0.00063 0.00064 0.00220 -0.00101 -0.00190 134 4XY -0.00037 0.00034 0.00084 -0.00087 -0.00090 135 4XZ -0.00008 0.00016 0.00018 -0.00024 -0.00024 136 4YZ -0.00009 0.00037 0.00078 -0.00053 -0.00051 137 17 C 1S 0.00100 -0.00200 -0.00441 0.00068 0.00208 138 2S -0.00220 0.00671 0.01217 -0.00319 -0.00576 139 2PX 0.00276 -0.00750 -0.01166 0.00240 0.00719 140 2PY -0.00134 0.00425 0.01306 0.00410 0.00098 141 2PZ 0.00173 -0.00540 -0.01089 0.00328 0.00648 142 3S -0.00413 0.00690 0.02200 -0.00688 -0.00332 143 3PX 0.00130 -0.00117 -0.00256 0.00045 0.00260 144 3PY -0.00028 0.00053 0.00757 -0.00037 0.00310 145 3PZ 0.00346 -0.00714 -0.01865 0.00518 0.01016 146 4XX 0.00092 -0.00128 -0.00319 0.00065 0.00112 147 4YY 0.00025 -0.00027 0.00019 0.00018 0.00031 148 4ZZ -0.00081 0.00119 0.00250 -0.00090 -0.00087 149 4XY -0.00057 0.00104 0.00284 -0.00085 -0.00068 150 4XZ -0.00010 0.00014 -0.00025 0.00038 -0.00016 151 4YZ 0.00081 -0.00133 -0.00278 0.00045 0.00110 152 18 C 1S 0.01024 -0.02008 -0.05363 0.02236 0.02901 153 2S -0.02111 0.03068 0.11410 -0.04275 -0.06648 154 2PX 0.04498 -0.08939 -0.18317 0.08833 0.12827 155 2PY -0.02026 0.04302 0.10344 -0.02774 -0.05754 156 2PZ -0.03711 0.07392 0.15685 -0.05675 -0.08304 157 3S 0.01901 0.01531 0.11848 -0.07238 -0.02479 158 3PX -0.00046 -0.00968 -0.05461 0.03282 0.06162 159 3PY -0.00603 0.00739 0.04706 0.00814 -0.03749 160 3PZ -0.00139 0.02339 0.06787 -0.02491 -0.01504 161 4XX -0.00364 0.00640 -0.00358 -0.00504 -0.00845 162 4YY 0.00106 -0.00311 -0.00380 0.01019 0.00227 163 4ZZ 0.00054 -0.00136 -0.00075 -0.00087 0.01064 164 4XY 0.00298 -0.00535 -0.00620 -0.00490 0.00476 165 4XZ 0.00473 -0.00874 -0.01162 0.00542 0.00046 166 4YZ -0.00182 0.00327 0.00347 0.00328 -0.00086 167 19 H 1S -0.00263 0.00342 0.00734 -0.00240 -0.00379 168 2S -0.00628 0.00862 0.01908 -0.00556 -0.01307 169 20 H 1S 0.00319 -0.00505 -0.01153 0.00224 0.00446 170 2S 0.00610 -0.01070 -0.02666 0.00645 0.00899 171 21 O 1S -0.00202 0.00615 0.01184 0.00081 0.00127 172 2S 0.00428 -0.01159 -0.02480 -0.00260 -0.00005 173 2PX -0.01888 0.03388 0.07598 -0.01341 -0.01499 174 2PY 0.00489 -0.01137 -0.01309 -0.00476 0.01076 175 2PZ 0.01755 -0.02289 -0.04770 0.01894 0.02326 176 3S 0.00652 -0.02601 -0.06844 -0.00156 -0.02392 177 3PX -0.01341 0.02770 0.06537 -0.00955 -0.00435 178 3PY 0.00392 -0.00754 -0.00808 -0.00475 0.01460 179 3PZ 0.01572 -0.02261 -0.04746 0.02043 0.02714 180 4XX -0.00086 0.00151 0.00647 -0.00171 -0.00163 181 4YY -0.00059 0.00149 0.00095 0.00124 0.00029 182 4ZZ 0.00030 0.00004 -0.00123 0.00018 0.00329 183 4XY 0.00077 -0.00184 -0.00410 0.00094 0.00072 184 4XZ 0.00011 -0.00076 -0.00110 0.00026 0.00010 185 4YZ -0.00038 0.00040 0.00050 0.00042 0.00005 186 22 H 1S 0.01136 -0.02359 -0.02779 0.00189 0.03538 187 2S 0.01649 -0.02757 -0.05157 0.00205 0.07629 188 23 H 1S -0.00372 0.01040 0.01865 -0.00922 -0.01491 189 2S -0.00583 0.01238 0.02703 -0.01838 -0.02502 81 82 83 84 85 81 3S 0.37845 82 3PX 0.01023 0.07330 83 3PY -0.04099 -0.00763 0.08219 84 3PZ -0.03789 -0.00694 0.01546 0.08421 85 4XX -0.00643 -0.00039 -0.00321 -0.00395 0.00139 86 4YY 0.00360 -0.00041 0.00798 0.00021 -0.00065 87 4ZZ -0.00764 0.00069 -0.00270 0.00421 -0.00002 88 4XY -0.00086 -0.00396 -0.00024 0.00011 0.00011 89 4XZ -0.00048 -0.00486 0.00012 0.00109 -0.00009 90 4YZ 0.00092 0.00000 -0.00147 -0.00384 0.00028 91 7 H 1S -0.00023 0.00107 0.01399 0.00190 0.00036 92 2S 0.01086 0.00228 0.00503 0.00620 -0.00030 93 8 H 1S 0.03414 -0.02742 -0.00582 -0.01561 0.00070 94 2S 0.04064 -0.03877 -0.01540 -0.02428 0.00142 95 9 H 1S -0.04965 0.02254 0.00604 0.01017 0.00462 96 2S -0.04538 0.03500 0.00408 0.01863 0.00244 97 10 H 1S 0.10704 -0.00532 0.09927 -0.00378 -0.00892 98 2S 0.03217 -0.00446 0.08313 -0.00320 -0.00724 99 11 H 1S -0.02658 -0.00099 -0.00531 -0.01489 0.00032 100 2S -0.02595 0.00695 -0.00407 -0.02413 0.00230 101 12 H 1S -0.01812 0.00084 -0.00725 -0.01905 0.00173 102 2S -0.03702 -0.01362 0.00097 -0.01977 0.00363 103 13 H 1S 0.00359 0.00743 0.00737 0.01370 0.00034 104 2S 0.00872 0.00382 0.00010 0.01438 0.00088 105 14 H 1S -0.00126 -0.00595 0.00742 0.01668 0.00118 106 2S 0.00483 0.00040 0.00199 0.01736 0.00161 107 15 C 1S 0.00234 0.00349 -0.00226 -0.00297 -0.00021 108 2S -0.01536 -0.01151 0.00949 0.00836 0.00012 109 2PX -0.00756 0.01143 0.01435 -0.00806 0.00008 110 2PY -0.04321 -0.02552 0.01142 0.03358 -0.00321 111 2PZ -0.01991 -0.02758 -0.00952 0.00082 -0.00017 112 3S -0.01399 -0.00707 0.02117 -0.00864 0.00126 113 3PX 0.00919 0.00133 -0.00217 -0.00907 0.00056 114 3PY -0.02662 -0.00970 0.01495 0.01360 -0.00268 115 3PZ -0.00873 -0.01255 -0.00273 -0.00974 0.00127 116 4XX -0.00082 0.00061 -0.00042 -0.00082 -0.00011 117 4YY 0.00016 -0.00088 -0.00021 0.00074 0.00014 118 4ZZ 0.00103 0.00112 0.00049 -0.00084 0.00007 119 4XY -0.00207 -0.00235 0.00196 0.00144 0.00002 120 4XZ -0.00209 0.00072 0.00216 0.00012 -0.00002 121 4YZ 0.00391 0.00295 -0.00154 -0.00177 0.00020 122 16 O 1S 0.00875 0.00107 -0.00286 -0.00217 0.00047 123 2S -0.01801 -0.00051 0.00530 0.00081 -0.00084 124 2PX 0.01627 -0.00528 -0.01812 0.00940 -0.00012 125 2PY -0.01155 0.01863 0.00218 -0.01400 0.00032 126 2PZ -0.01844 -0.00494 0.01788 0.01239 -0.00062 127 3S -0.04320 -0.00508 0.01234 0.02560 -0.00318 128 3PX 0.00834 -0.00586 -0.01118 0.00237 0.00051 129 3PY -0.01170 0.01247 0.00209 -0.00714 0.00029 130 3PZ -0.01354 -0.00173 0.01498 0.00822 -0.00036 131 4XX -0.00092 -0.00019 0.00018 -0.00034 0.00017 132 4YY 0.00051 0.00087 -0.00001 -0.00185 0.00010 133 4ZZ 0.00329 0.00131 -0.00143 -0.00130 0.00010 134 4XY 0.00169 0.00045 -0.00112 -0.00031 0.00008 135 4XZ 0.00036 0.00051 -0.00010 -0.00019 0.00002 136 4YZ -0.00028 0.00028 0.00033 -0.00009 0.00002 137 17 C 1S -0.00479 -0.00087 0.00018 0.00156 0.00009 138 2S 0.00640 0.00151 0.00289 -0.00786 0.00002 139 2PX -0.02036 0.00007 0.00080 0.01692 0.00104 140 2PY -0.00069 -0.00363 0.01089 -0.00208 -0.00139 141 2PZ 0.00949 -0.00743 -0.01139 0.00710 -0.00035 142 3S 0.00701 0.00629 0.00114 -0.00684 -0.00026 143 3PX 0.00088 0.00034 -0.00388 0.00559 0.00031 144 3PY -0.01408 0.00277 0.00628 0.00201 -0.00076 145 3PZ -0.02268 -0.00890 0.00783 0.01127 0.00016 146 4XX -0.00779 -0.00181 0.00355 0.00160 0.00042 147 4YY -0.00238 0.00084 0.00082 0.00133 -0.00024 148 4ZZ 0.01022 0.00074 -0.00482 -0.00257 -0.00013 149 4XY 0.00316 0.00209 -0.00166 -0.00090 -0.00020 150 4XZ 0.00186 -0.00041 -0.00023 -0.00116 -0.00001 151 4YZ -0.00756 -0.00059 0.00197 0.00177 0.00019 152 18 C 1S 0.00641 -0.00509 0.00309 0.00884 -0.00318 153 2S 0.01241 0.02569 -0.01526 -0.02322 0.00579 154 2PX -0.09421 -0.08172 0.04108 0.05834 0.00090 155 2PY 0.03999 0.05128 -0.00882 -0.04553 0.00451 156 2PZ 0.11474 0.06661 -0.03991 -0.04218 0.00538 157 3S -0.02579 0.01992 -0.00959 -0.00273 0.00595 158 3PX 0.01108 -0.02161 0.00474 0.02073 -0.00149 159 3PY 0.01132 0.02589 -0.00220 -0.02533 0.00190 160 3PZ 0.02303 0.02625 -0.00796 -0.00799 0.00225 161 4XX 0.01625 -0.00095 -0.00595 -0.00586 0.00029 162 4YY -0.00384 -0.00109 0.00386 0.00211 -0.00043 163 4ZZ -0.00984 -0.00051 0.00375 0.00529 -0.00010 164 4XY -0.00495 -0.00192 -0.00288 0.00309 0.00026 165 4XZ -0.01341 -0.00509 0.00450 0.00153 0.00048 166 4YZ 0.00372 0.00266 0.00127 0.00011 0.00000 167 19 H 1S 0.03668 -0.00039 -0.01846 -0.00786 -0.00056 168 2S 0.07220 0.00585 -0.03549 -0.01819 -0.00108 169 20 H 1S -0.03252 -0.00392 0.01338 0.01039 0.00145 170 2S -0.05521 -0.01000 0.02333 0.01635 0.00177 171 21 O 1S -0.00406 -0.00321 0.00834 -0.00401 -0.00104 172 2S 0.01467 0.00573 -0.01964 0.00777 0.00234 173 2PX 0.12510 0.04441 -0.04530 -0.02492 -0.01076 174 2PY -0.05009 0.02770 -0.00733 0.03234 -0.00123 175 2PZ -0.21448 -0.01863 0.09366 0.05243 0.00197 176 3S 0.00256 -0.00006 -0.02562 0.00987 0.00141 177 3PX 0.09740 0.03414 -0.03514 -0.01631 -0.00644 178 3PY -0.03515 0.01824 -0.00399 0.02441 -0.00126 179 3PZ -0.16081 -0.01920 0.06941 0.04288 0.00192 180 4XX -0.00117 0.00229 0.00022 -0.00027 0.00046 181 4YY 0.00436 -0.00155 0.00065 -0.00205 -0.00005 182 4ZZ -0.00062 -0.00063 0.00019 0.00115 -0.00018 183 4XY -0.00471 -0.00314 0.00187 0.00099 0.00040 184 4XZ 0.00140 -0.00070 -0.00107 -0.00023 0.00002 185 4YZ 0.00702 0.00015 -0.00289 -0.00123 -0.00014 186 22 H 1S -0.07309 -0.02041 0.02073 0.01841 0.00004 187 2S -0.08661 -0.02621 0.02716 0.03749 -0.00148 188 23 H 1S 0.02114 0.02171 0.00347 -0.01050 0.00128 189 2S 0.02091 0.02242 -0.00044 -0.01567 0.00122 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00073 0.00144 88 4XY -0.00004 -0.00004 0.00068 89 4XZ 0.00003 0.00005 0.00035 0.00116 90 4YZ -0.00010 -0.00018 0.00004 0.00004 0.00068 91 7 H 1S 0.00021 0.00029 -0.00010 0.00003 -0.00014 92 2S 0.00091 -0.00033 -0.00029 0.00005 -0.00013 93 8 H 1S -0.00239 0.00035 -0.00108 0.00053 -0.00044 94 2S -0.00326 0.00000 -0.00039 0.00162 0.00014 95 9 H 1S -0.00418 0.00250 -0.00349 0.00129 -0.00187 96 2S -0.00410 0.00329 -0.00492 -0.00132 -0.00276 97 10 H 1S 0.01706 -0.00935 -0.00077 0.00008 -0.00107 98 2S 0.01612 -0.00794 -0.00068 0.00028 -0.00070 99 11 H 1S -0.00285 0.00510 0.00019 -0.00623 0.00201 100 2S -0.00229 0.00171 -0.00050 -0.00676 0.00310 101 12 H 1S -0.00268 0.00338 0.00026 0.00696 0.00211 102 2S -0.00177 -0.00003 0.00176 0.00636 0.00316 103 13 H 1S -0.00104 0.00096 0.00011 0.00101 0.00122 104 2S -0.00192 0.00083 0.00012 0.00109 0.00120 105 14 H 1S -0.00108 0.00021 0.00004 -0.00143 0.00106 106 2S -0.00164 0.00010 -0.00017 -0.00275 0.00103 107 15 C 1S -0.00124 0.00096 0.00086 0.00014 -0.00058 108 2S 0.00281 -0.00190 -0.00139 -0.00012 0.00089 109 2PX -0.00096 0.00180 0.00102 0.00105 -0.00069 110 2PY 0.00725 -0.00215 -0.00615 0.00108 0.00369 111 2PZ 0.00077 -0.00130 -0.00030 -0.00023 0.00034 112 3S 0.00599 -0.00530 -0.00177 -0.00006 0.00194 113 3PX -0.00016 -0.00045 0.00035 -0.00038 -0.00038 114 3PY 0.00467 -0.00092 -0.00220 0.00102 0.00146 115 3PZ 0.00007 -0.00120 -0.00043 -0.00014 0.00046 116 4XX -0.00020 0.00018 0.00021 0.00004 -0.00011 117 4YY 0.00014 -0.00013 -0.00034 -0.00020 0.00021 118 4ZZ -0.00018 0.00012 0.00022 0.00007 -0.00018 119 4XY 0.00020 -0.00004 0.00014 0.00016 -0.00013 120 4XZ -0.00010 0.00022 0.00008 0.00005 -0.00005 121 4YZ -0.00008 -0.00023 -0.00017 -0.00009 0.00005 122 16 O 1S 0.00003 -0.00029 -0.00005 -0.00007 -0.00002 123 2S -0.00033 0.00055 0.00022 -0.00014 0.00000 124 2PX 0.00163 -0.00261 -0.00162 -0.00053 0.00111 125 2PY -0.00187 0.00145 0.00191 -0.00071 -0.00077 126 2PZ 0.00108 0.00099 -0.00033 0.00077 -0.00003 127 3S 0.00028 0.00222 -0.00046 0.00081 0.00043 128 3PX 0.00123 -0.00236 -0.00107 -0.00051 0.00076 129 3PY -0.00164 0.00124 0.00159 -0.00035 -0.00062 130 3PZ 0.00077 0.00068 -0.00020 0.00050 -0.00014 131 4XX -0.00009 -0.00007 0.00007 -0.00004 -0.00006 132 4YY -0.00008 -0.00001 0.00008 -0.00008 -0.00005 133 4ZZ -0.00009 -0.00006 -0.00003 -0.00010 -0.00002 134 4XY -0.00013 -0.00004 0.00004 -0.00008 -0.00002 135 4XZ -0.00001 -0.00002 0.00001 0.00001 0.00000 136 4YZ -0.00007 0.00006 0.00004 -0.00003 -0.00004 137 17 C 1S 0.00026 -0.00020 -0.00015 0.00021 0.00023 138 2S -0.00071 0.00060 0.00053 -0.00085 -0.00051 139 2PX 0.00003 -0.00125 -0.00041 0.00087 0.00017 140 2PY 0.00053 0.00094 -0.00063 -0.00055 -0.00003 141 2PZ 0.00085 -0.00045 -0.00033 0.00018 0.00029 142 3S -0.00116 0.00104 0.00071 -0.00142 -0.00060 143 3PX 0.00013 -0.00070 -0.00059 0.00001 0.00027 144 3PY -0.00020 0.00087 -0.00011 -0.00047 -0.00008 145 3PZ 0.00052 0.00008 0.00024 0.00048 -0.00010 146 4XX -0.00008 -0.00008 0.00011 0.00021 -0.00009 147 4YY 0.00011 0.00007 -0.00010 -0.00004 0.00007 148 4ZZ 0.00001 -0.00006 -0.00008 -0.00011 0.00002 149 4XY -0.00004 0.00009 -0.00003 -0.00011 0.00001 150 4XZ 0.00005 0.00002 0.00002 0.00002 -0.00001 151 4YZ -0.00009 -0.00006 0.00013 0.00003 -0.00003 152 18 C 1S 0.00110 -0.00072 0.00266 0.00468 -0.00177 153 2S -0.00313 -0.00007 -0.00572 -0.00943 0.00359 154 2PX 0.00441 0.00088 0.00554 0.00819 -0.00449 155 2PY -0.00806 0.00251 0.00403 -0.00622 -0.00264 156 2PZ -0.00085 -0.00863 -0.00616 -0.00150 0.00257 157 3S -0.00524 0.00100 -0.00602 -0.01040 0.00241 158 3PX 0.00252 -0.00042 0.00176 0.00321 -0.00253 159 3PY -0.00212 -0.00007 0.00159 -0.00354 -0.00081 160 3PZ -0.00104 -0.00283 -0.00280 -0.00110 0.00016 161 4XX -0.00024 -0.00036 0.00027 0.00045 0.00017 162 4YY 0.00088 -0.00036 -0.00017 0.00016 0.00006 163 4ZZ -0.00038 0.00067 0.00027 -0.00015 -0.00048 164 4XY -0.00030 0.00016 0.00018 0.00025 -0.00008 165 4XZ 0.00016 -0.00004 0.00038 0.00046 -0.00004 166 4YZ 0.00026 -0.00036 -0.00013 0.00011 0.00002 167 19 H 1S 0.00024 -0.00021 -0.00027 -0.00046 0.00020 168 2S 0.00048 -0.00082 -0.00098 -0.00053 0.00064 169 20 H 1S -0.00049 -0.00037 0.00042 0.00077 -0.00033 170 2S -0.00019 -0.00024 0.00079 0.00167 -0.00041 171 21 O 1S -0.00004 0.00024 -0.00008 -0.00037 -0.00030 172 2S 0.00011 -0.00052 0.00045 0.00080 0.00033 173 2PX 0.00230 0.00259 -0.00318 -0.00270 0.00129 174 2PY -0.00009 -0.00015 0.00001 -0.00018 0.00070 175 2PZ -0.00015 0.00050 0.00149 0.00089 -0.00040 176 3S 0.00112 -0.00066 0.00096 0.00331 0.00233 177 3PX 0.00149 0.00103 -0.00273 -0.00255 0.00051 178 3PY 0.00008 0.00012 -0.00019 -0.00006 0.00031 179 3PZ 0.00007 0.00027 0.00146 0.00085 -0.00070 180 4XX -0.00024 -0.00014 -0.00015 -0.00037 -0.00002 181 4YY 0.00010 -0.00004 0.00001 -0.00003 -0.00012 182 4ZZ -0.00006 0.00017 0.00011 -0.00005 -0.00017 183 4XY 0.00008 -0.00017 -0.00001 0.00018 0.00004 184 4XZ -0.00002 0.00011 0.00003 -0.00012 0.00001 185 4YZ 0.00012 -0.00004 -0.00010 0.00003 0.00004 186 22 H 1S -0.00317 0.00628 0.00255 -0.00376 -0.00160 187 2S -0.00283 0.00663 0.00326 -0.00045 -0.00314 188 23 H 1S -0.00131 0.00023 0.00084 -0.00026 -0.00059 189 2S -0.00220 0.00092 0.00058 0.00003 -0.00056 91 92 93 94 95 91 7 H 1S 0.21819 92 2S 0.17494 0.16159 93 8 H 1S -0.02042 -0.02129 0.21538 94 2S -0.02514 -0.02620 0.16973 0.15412 95 9 H 1S -0.00964 -0.02043 -0.02168 -0.02569 0.21538 96 2S -0.01679 -0.02606 -0.02569 -0.03235 0.16973 97 10 H 1S 0.00069 -0.00193 -0.00964 -0.01679 -0.02042 98 2S -0.00193 -0.00006 -0.02043 -0.02605 -0.02129 99 11 H 1S -0.00589 -0.01547 -0.00077 -0.00052 0.00204 100 2S -0.01208 -0.02102 -0.00017 -0.00038 0.00857 101 12 H 1S -0.00652 -0.01580 0.00317 0.01090 -0.00676 102 2S -0.01110 -0.02033 0.00797 0.01918 -0.01825 103 13 H 1S -0.01311 -0.01040 0.00204 0.00455 -0.00077 104 2S -0.01254 -0.00951 0.00857 0.01102 -0.00017 105 14 H 1S -0.01156 -0.00804 -0.00676 -0.01822 0.00317 106 2S -0.00963 -0.00364 -0.01825 -0.03159 0.00797 107 15 C 1S 0.00804 0.01086 -0.00394 -0.00581 0.00002 108 2S -0.01791 -0.02004 0.00908 0.01273 -0.00045 109 2PX 0.02713 0.04117 -0.01278 -0.02983 -0.00340 110 2PY 0.02593 0.05930 -0.00776 -0.01539 0.00194 111 2PZ -0.00713 -0.01713 0.01444 0.01841 -0.00055 112 3S -0.04484 -0.04570 0.02234 0.03022 -0.00245 113 3PX 0.02038 0.02157 -0.00206 -0.00575 -0.00348 114 3PY 0.00086 0.01066 -0.00499 -0.00908 0.00176 115 3PZ -0.00887 -0.01394 0.02001 0.02332 -0.00068 116 4XX -0.00091 -0.00253 -0.00202 -0.00302 0.00116 117 4YY 0.00662 0.00807 0.00006 -0.00010 -0.00054 118 4ZZ -0.00235 -0.00335 0.00127 0.00193 -0.00028 119 4XY 0.00498 0.00238 0.00027 0.00065 -0.00057 120 4XZ 0.00026 0.00171 -0.00117 -0.00279 -0.00001 121 4YZ -0.00339 -0.00252 -0.00017 -0.00017 0.00075 122 16 O 1S 0.00171 -0.00532 0.00193 0.00380 -0.00104 123 2S -0.00394 0.01030 -0.00320 -0.00776 0.00250 124 2PX 0.01257 0.01447 0.01311 0.02872 -0.00234 125 2PY 0.00547 -0.02173 -0.00090 -0.00672 -0.00019 126 2PZ -0.00303 -0.00418 -0.00622 -0.00652 -0.00147 127 3S -0.00378 0.02418 -0.01663 -0.02490 0.00741 128 3PX 0.00974 0.01039 0.01378 0.02485 -0.00279 129 3PY 0.00421 -0.01409 -0.00188 -0.00627 -0.00018 130 3PZ -0.00008 0.00060 -0.00520 -0.00704 -0.00077 131 4XX -0.00110 -0.00164 0.00089 0.00108 -0.00031 132 4YY 0.00128 -0.00067 0.00023 0.00013 -0.00014 133 4ZZ -0.00011 -0.00030 0.00045 0.00074 0.00015 134 4XY -0.00012 -0.00039 0.00071 0.00157 -0.00012 135 4XZ -0.00006 0.00028 -0.00014 -0.00023 -0.00001 136 4YZ -0.00090 -0.00125 -0.00006 0.00002 0.00010 137 17 C 1S 0.00073 0.00353 0.00007 -0.00004 0.00007 138 2S -0.00277 -0.01131 0.00081 0.00193 0.00081 139 2PX 0.00011 0.00829 -0.00087 -0.00385 -0.00087 140 2PY -0.00446 0.00240 -0.00338 -0.00542 0.00338 141 2PZ 0.00366 0.01297 0.00012 0.00044 0.00012 142 3S -0.00575 -0.01509 -0.00052 0.00095 -0.00052 143 3PX 0.00090 0.00509 0.00204 0.00121 0.00204 144 3PY 0.00105 0.00194 -0.00263 -0.00542 0.00263 145 3PZ 0.00170 0.00517 -0.00164 -0.00227 -0.00164 146 4XX -0.00050 -0.00103 -0.00034 -0.00086 -0.00034 147 4YY 0.00032 0.00102 0.00014 0.00030 0.00014 148 4ZZ 0.00020 0.00058 0.00046 0.00073 0.00046 149 4XY 0.00019 0.00010 -0.00051 -0.00122 0.00051 150 4XZ 0.00032 -0.00005 -0.00013 -0.00011 -0.00013 151 4YZ 0.00055 -0.00021 0.00037 0.00042 -0.00037 152 18 C 1S -0.00686 -0.00969 0.00002 0.00159 -0.00394 153 2S 0.01344 0.01908 -0.00045 -0.00395 0.00908 154 2PX -0.00353 -0.01126 -0.00340 0.00170 -0.01278 155 2PY -0.03466 -0.06570 -0.00194 -0.00158 0.00776 156 2PZ 0.00251 0.01301 -0.00056 -0.00360 0.01444 157 3S 0.04887 0.05775 -0.00245 -0.01180 0.02234 158 3PX 0.00005 -0.00045 -0.00348 -0.00327 -0.00205 159 3PY -0.03218 -0.04613 -0.00176 -0.00187 0.00498 160 3PZ 0.00061 0.00378 -0.00068 -0.00465 0.02001 161 4XX -0.00084 -0.00114 0.00116 0.00263 -0.00202 162 4YY 0.00041 0.00134 -0.00054 -0.00109 0.00006 163 4ZZ -0.00056 -0.00181 -0.00028 -0.00088 0.00127 164 4XY -0.00177 -0.00169 0.00057 0.00132 -0.00027 165 4XZ -0.00049 -0.00162 -0.00001 0.00067 -0.00117 166 4YZ 0.00090 0.00131 -0.00075 -0.00118 0.00017 167 19 H 1S 0.00142 0.00403 0.00138 0.00276 0.00138 168 2S 0.00336 0.00884 0.00331 0.00528 0.00331 169 20 H 1S -0.00240 -0.00351 -0.00174 -0.00412 -0.00174 170 2S -0.00153 -0.00165 -0.00419 -0.00744 -0.00419 171 21 O 1S 0.00023 -0.00077 -0.00104 -0.00270 0.00193 172 2S -0.00182 -0.00013 0.00250 0.00669 -0.00320 173 2PX 0.00874 0.02467 -0.00234 -0.00933 0.01311 174 2PY 0.01135 0.01730 0.00019 -0.00688 0.00090 175 2PZ 0.00543 -0.00035 -0.00147 -0.00486 -0.00622 176 3S -0.00100 0.00658 0.00741 0.01529 -0.01663 177 3PX 0.00743 0.01884 -0.00279 -0.00866 0.01378 178 3PY 0.01042 0.01469 0.00018 -0.00505 0.00188 179 3PZ 0.00472 -0.00031 -0.00077 -0.00296 -0.00520 180 4XX -0.00054 -0.00078 -0.00031 -0.00063 0.00089 181 4YY -0.00042 -0.00098 -0.00014 0.00010 0.00023 182 4ZZ -0.00047 -0.00065 0.00015 0.00015 0.00045 183 4XY 0.00061 0.00065 0.00012 0.00044 -0.00071 184 4XZ -0.00011 -0.00008 -0.00001 0.00010 -0.00014 185 4YZ 0.00042 0.00094 -0.00010 -0.00010 0.00006 186 22 H 1S -0.00622 -0.01823 -0.00009 -0.00030 -0.00005 187 2S -0.01246 -0.02489 0.00166 0.00127 0.00585 188 23 H 1S -0.01628 -0.01947 -0.00005 0.00177 -0.00009 189 2S -0.01794 -0.02110 0.00584 0.00723 0.00166 96 97 98 99 100 96 2S 0.15412 97 10 H 1S -0.02514 0.21819 98 2S -0.02620 0.17494 0.16160 99 11 H 1S 0.00455 -0.01311 -0.01041 0.21534 100 2S 0.01101 -0.01254 -0.00952 0.17001 0.15202 101 12 H 1S -0.01822 -0.01155 -0.00804 -0.02492 -0.04766 102 2S -0.03159 -0.00963 -0.00363 -0.04827 -0.04977 103 13 H 1S -0.00052 -0.00589 -0.01546 -0.02796 -0.03219 104 2S -0.00038 -0.01208 -0.02102 -0.03219 -0.03528 105 14 H 1S 0.01090 -0.00652 -0.01580 0.01572 0.03051 106 2S 0.01918 -0.01110 -0.02034 0.02910 0.04106 107 15 C 1S 0.00159 -0.00686 -0.00969 -0.00018 -0.00165 108 2S -0.00395 0.01344 0.01908 -0.00114 -0.00020 109 2PX 0.00170 -0.00353 -0.01126 0.00095 -0.00233 110 2PY 0.00158 0.03466 0.06572 0.00249 0.00192 111 2PZ -0.00360 0.00251 0.01302 -0.00089 -0.00233 112 3S -0.01180 0.04887 0.05777 0.00603 0.01198 113 3PX -0.00327 0.00005 -0.00045 0.00432 0.00620 114 3PY 0.00187 0.03218 0.04614 0.00986 0.00847 115 3PZ -0.00465 0.00061 0.00379 0.00035 0.00199 116 4XX 0.00263 -0.00084 -0.00114 0.00034 0.00020 117 4YY -0.00109 0.00041 0.00134 0.00016 0.00011 118 4ZZ -0.00088 -0.00056 -0.00181 -0.00005 0.00001 119 4XY -0.00132 0.00177 0.00169 -0.00091 -0.00142 120 4XZ 0.00066 -0.00049 -0.00162 -0.00014 -0.00074 121 4YZ 0.00118 -0.00090 -0.00131 0.00069 0.00158 122 16 O 1S -0.00270 0.00023 -0.00077 0.00027 0.00035 123 2S 0.00669 -0.00182 -0.00013 -0.00065 0.00016 124 2PX -0.00933 0.00874 0.02467 -0.00015 0.00829 125 2PY 0.00688 -0.01135 -0.01730 0.00218 0.00170 126 2PZ -0.00486 0.00543 -0.00035 -0.00388 -0.01207 127 3S 0.01529 -0.00100 0.00658 -0.00196 -0.00531 128 3PX -0.00865 0.00743 0.01885 -0.00029 0.00722 129 3PY 0.00505 -0.01042 -0.01470 0.00133 0.00038 130 3PZ -0.00296 0.00472 -0.00032 -0.00359 -0.00943 131 4XX -0.00063 -0.00054 -0.00078 -0.00039 -0.00038 132 4YY 0.00010 -0.00042 -0.00098 0.00011 0.00028 133 4ZZ 0.00015 -0.00047 -0.00065 0.00012 0.00054 134 4XY -0.00044 -0.00061 -0.00065 0.00006 0.00043 135 4XZ 0.00010 -0.00011 -0.00008 0.00004 0.00012 136 4YZ 0.00010 -0.00042 -0.00094 -0.00003 -0.00016 137 17 C 1S -0.00004 0.00073 0.00353 -0.00149 -0.00191 138 2S 0.00193 -0.00277 -0.01131 0.00355 0.00530 139 2PX -0.00385 0.00011 0.00829 -0.00279 -0.00573 140 2PY 0.00542 0.00446 -0.00241 0.00100 0.00267 141 2PZ 0.00044 0.00366 0.01297 0.00487 0.00694 142 3S 0.00095 -0.00575 -0.01509 0.00532 0.00628 143 3PX 0.00121 0.00090 0.00509 0.00302 0.00196 144 3PY 0.00542 -0.00105 -0.00194 -0.00227 -0.00181 145 3PZ -0.00227 0.00169 0.00517 0.00349 0.00337 146 4XX -0.00086 -0.00050 -0.00103 -0.00051 -0.00071 147 4YY 0.00030 0.00032 0.00102 -0.00025 0.00001 148 4ZZ 0.00073 0.00020 0.00058 0.00029 0.00028 149 4XY 0.00122 -0.00019 -0.00010 0.00012 -0.00041 150 4XZ -0.00011 0.00032 -0.00005 0.00030 0.00012 151 4YZ -0.00042 -0.00055 0.00021 -0.00004 0.00052 152 18 C 1S -0.00581 0.00804 0.01086 -0.00664 -0.00816 153 2S 0.01274 -0.01791 -0.02004 0.01694 0.02483 154 2PX -0.02983 0.02713 0.04118 -0.02581 -0.04247 155 2PY 0.01538 -0.02593 -0.05931 0.01011 0.01536 156 2PZ 0.01842 -0.00713 -0.01713 0.02336 0.04584 157 3S 0.03022 -0.04484 -0.04571 0.02456 0.03225 158 3PX -0.00575 0.02038 0.02157 -0.02907 -0.03523 159 3PY 0.00907 -0.00086 -0.01066 0.01825 0.02213 160 3PZ 0.02332 -0.00887 -0.01394 0.00909 0.01871 161 4XX -0.00302 -0.00091 -0.00253 0.00087 0.00057 162 4YY -0.00010 0.00662 0.00807 0.00016 0.00020 163 4ZZ 0.00193 -0.00235 -0.00335 -0.00272 -0.00312 164 4XY -0.00065 -0.00498 -0.00239 -0.00073 -0.00107 165 4XZ -0.00279 0.00026 0.00171 0.00063 0.00041 166 4YZ 0.00017 0.00339 0.00252 0.00068 0.00129 167 19 H 1S 0.00276 0.00142 0.00403 0.00364 0.00574 168 2S 0.00528 0.00336 0.00884 -0.00035 0.00177 169 20 H 1S -0.00412 -0.00240 -0.00351 -0.00208 -0.00376 170 2S -0.00744 -0.00153 -0.00165 -0.00581 -0.00778 171 21 O 1S 0.00380 0.00171 -0.00532 -0.00141 -0.00158 172 2S -0.00776 -0.00395 0.01031 0.00168 0.00193 173 2PX 0.02872 0.01257 0.01448 -0.00437 -0.00985 174 2PY 0.00672 -0.00547 0.02174 -0.00105 0.00061 175 2PZ -0.00652 -0.00303 -0.00418 0.00379 0.01915 176 3S -0.02490 -0.00378 0.02419 0.01305 0.01062 177 3PX 0.02485 0.00974 0.01040 -0.00402 -0.00692 178 3PY 0.00627 -0.00421 0.01409 -0.00499 -0.00348 179 3PZ -0.00704 -0.00008 0.00060 -0.00008 0.00943 180 4XX 0.00108 -0.00110 -0.00164 0.00044 0.00123 181 4YY 0.00013 0.00128 -0.00067 -0.00019 -0.00029 182 4ZZ 0.00074 -0.00011 -0.00030 -0.00145 -0.00165 183 4XY -0.00157 0.00012 0.00039 0.00018 0.00033 184 4XZ -0.00023 -0.00006 0.00028 0.00033 -0.00014 185 4YZ -0.00002 0.00090 0.00125 -0.00042 -0.00119 186 22 H 1S 0.00177 -0.01629 -0.01948 -0.01086 -0.01937 187 2S 0.00724 -0.01794 -0.02111 -0.02315 -0.03268 188 23 H 1S -0.00030 -0.00622 -0.01824 0.00209 0.00483 189 2S 0.00127 -0.01246 -0.02490 0.00613 0.00875 101 102 103 104 105 101 12 H 1S 0.21467 102 2S 0.16531 0.15506 103 13 H 1S 0.01572 0.02910 0.21534 104 2S 0.03051 0.04106 0.17000 0.15202 105 14 H 1S -0.02550 -0.02906 -0.02492 -0.04766 0.21467 106 2S -0.02906 -0.03505 -0.04827 -0.04978 0.16532 107 15 C 1S -0.00174 -0.00603 -0.00664 -0.00816 0.00427 108 2S 0.00375 0.01278 0.01694 0.02483 -0.00923 109 2PX -0.00616 -0.01317 -0.02581 -0.04248 0.01012 110 2PY -0.00396 -0.00027 -0.01011 -0.01537 0.00512 111 2PZ 0.00451 0.01176 0.02336 0.04584 -0.01593 112 3S 0.02356 0.04134 0.02456 0.03225 -0.02613 113 3PX -0.00890 -0.00861 -0.02907 -0.03524 0.00811 114 3PY -0.00535 -0.00208 -0.01826 -0.02213 0.00539 115 3PZ 0.00660 0.01109 0.00909 0.01871 -0.01467 116 4XX -0.00014 0.00026 0.00087 0.00057 0.00060 117 4YY -0.00034 -0.00055 0.00016 0.00020 -0.00026 118 4ZZ 0.00075 0.00014 -0.00272 -0.00312 0.00002 119 4XY 0.00023 0.00052 0.00073 0.00107 -0.00039 120 4XZ -0.00079 -0.00171 0.00063 0.00041 0.00088 121 4YZ -0.00046 -0.00083 -0.00068 -0.00129 0.00073 122 16 O 1S 0.00044 -0.00017 -0.00141 -0.00157 0.00102 123 2S -0.00061 0.00111 0.00167 0.00193 -0.00334 124 2PX 0.00258 0.01762 -0.00437 -0.00985 0.00258 125 2PY -0.00221 0.00905 0.00105 -0.00061 0.00227 126 2PZ 0.00351 -0.01744 0.00379 0.01915 -0.01197 127 3S -0.00498 -0.00367 0.01305 0.01062 0.00044 128 3PX 0.00384 0.01813 -0.00401 -0.00692 -0.00194 129 3PY -0.00245 0.00678 0.00499 0.00348 0.00043 130 3PZ 0.00295 -0.01225 -0.00008 0.00942 -0.00756 131 4XX 0.00055 0.00076 0.00044 0.00123 -0.00094 132 4YY -0.00006 0.00046 -0.00019 -0.00029 -0.00072 133 4ZZ 0.00002 -0.00025 -0.00145 -0.00165 0.00028 134 4XY 0.00026 0.00059 -0.00018 -0.00033 -0.00002 135 4XZ -0.00007 0.00028 0.00033 -0.00014 -0.00070 136 4YZ 0.00000 -0.00053 0.00042 0.00119 -0.00079 137 17 C 1S 0.00202 0.00138 -0.00149 -0.00191 0.00202 138 2S -0.00553 -0.00459 0.00355 0.00530 -0.00553 139 2PX 0.00368 0.00342 -0.00279 -0.00573 0.00368 140 2PY -0.00404 -0.00618 -0.00100 -0.00267 0.00404 141 2PZ -0.00937 0.00004 0.00487 0.00694 -0.00937 142 3S -0.00891 -0.00790 0.00532 0.00628 -0.00891 143 3PX -0.00374 -0.00288 0.00302 0.00196 -0.00374 144 3PY 0.00182 0.00550 0.00227 0.00181 -0.00182 145 3PZ -0.01051 -0.00199 0.00349 0.00337 -0.01051 146 4XX 0.00043 0.00056 -0.00051 -0.00071 0.00043 147 4YY 0.00007 0.00095 -0.00025 0.00001 0.00007 148 4ZZ -0.00024 -0.00137 0.00029 0.00028 -0.00024 149 4XY -0.00020 -0.00145 -0.00012 0.00041 0.00020 150 4XZ -0.00042 -0.00098 0.00030 0.00012 -0.00042 151 4YZ 0.00002 0.00303 0.00004 -0.00052 -0.00002 152 18 C 1S 0.00427 0.00442 -0.00018 -0.00165 -0.00174 153 2S -0.00923 -0.01124 -0.00114 -0.00020 0.00375 154 2PX 0.01012 0.01085 0.00095 -0.00233 -0.00616 155 2PY -0.00512 -0.00657 -0.00249 -0.00192 0.00396 156 2PZ -0.01593 -0.03026 -0.00089 -0.00233 0.00451 157 3S -0.02613 -0.02698 0.00603 0.01197 0.02357 158 3PX 0.00811 0.00169 0.00432 0.00621 -0.00890 159 3PY -0.00539 -0.00163 -0.00987 -0.00847 0.00534 160 3PZ -0.01467 -0.01864 0.00035 0.00199 0.00660 161 4XX 0.00060 -0.00179 0.00034 0.00020 -0.00014 162 4YY -0.00026 0.00102 0.00016 0.00011 -0.00034 163 4ZZ 0.00002 0.00133 -0.00005 0.00001 0.00075 164 4XY 0.00039 0.00136 0.00091 0.00142 -0.00023 165 4XZ 0.00088 0.00282 -0.00014 -0.00074 -0.00079 166 4YZ -0.00073 -0.00084 -0.00069 -0.00158 0.00046 167 19 H 1S -0.00345 -0.00259 0.00364 0.00574 -0.00345 168 2S 0.00721 -0.00018 -0.00035 0.00177 0.00721 169 20 H 1S 0.00226 0.00272 -0.00208 -0.00376 0.00226 170 2S 0.00550 0.00778 -0.00581 -0.00778 0.00549 171 21 O 1S 0.00102 -0.00375 0.00027 0.00035 0.00044 172 2S -0.00334 0.00533 -0.00065 0.00016 -0.00061 173 2PX 0.00258 -0.02327 -0.00015 0.00829 0.00258 174 2PY -0.00227 0.03097 -0.00218 -0.00170 0.00221 175 2PZ -0.01197 0.05100 -0.00388 -0.01207 0.00351 176 3S 0.00044 0.01748 -0.00196 -0.00531 -0.00498 177 3PX -0.00194 -0.02295 -0.00028 0.00722 0.00384 178 3PY -0.00043 0.02192 -0.00133 -0.00038 0.00245 179 3PZ -0.00756 0.03765 -0.00359 -0.00943 0.00295 180 4XX -0.00094 -0.00056 -0.00039 -0.00038 0.00055 181 4YY -0.00072 -0.00271 0.00011 0.00028 -0.00006 182 4ZZ 0.00028 0.00064 0.00012 0.00054 0.00002 183 4XY 0.00002 0.00052 -0.00006 -0.00043 -0.00026 184 4XZ -0.00070 -0.00103 0.00004 0.00012 -0.00007 185 4YZ 0.00079 -0.00164 0.00003 0.00016 0.00000 186 22 H 1S 0.00339 0.01378 0.00209 0.00483 0.00035 187 2S 0.00250 0.01338 0.00613 0.00875 -0.00300 188 23 H 1S 0.00035 -0.00342 -0.01086 -0.01937 0.00339 189 2S -0.00300 -0.01099 -0.02315 -0.03267 0.00250 106 107 108 109 110 106 2S 0.15506 107 15 C 1S 0.00442 2.05238 108 2S -0.01124 -0.05881 0.32844 109 2PX 0.01085 0.01342 -0.02700 0.33721 110 2PY 0.00657 -0.00314 0.00490 0.03122 0.40982 111 2PZ -0.03025 0.00984 -0.01369 -0.04070 0.02467 112 3S -0.02698 -0.19344 0.28565 -0.06024 0.03594 113 3PX 0.00169 0.01798 -0.03483 0.10395 0.01625 114 3PY 0.00163 -0.01354 0.01288 0.02812 0.16586 115 3PZ -0.01864 -0.00348 -0.01041 -0.02460 0.00925 116 4XX -0.00179 -0.01362 -0.00741 0.01032 -0.00903 117 4YY 0.00102 -0.01456 -0.00627 -0.00261 0.01858 118 4ZZ 0.00133 -0.01654 -0.00115 -0.00179 -0.01230 119 4XY -0.00136 -0.00058 0.00106 -0.00933 0.00079 120 4XZ 0.00281 0.00013 0.00002 0.01841 -0.00060 121 4YZ 0.00084 -0.00210 0.00430 -0.00059 -0.00181 122 16 O 1S -0.00375 0.00373 -0.00591 -0.03097 0.00578 123 2S 0.00533 -0.00729 0.00825 0.07067 -0.02102 124 2PX -0.02327 0.05750 -0.11579 -0.26700 0.09657 125 2PY -0.03097 -0.02217 0.04222 0.09398 -0.00889 126 2PZ 0.05100 0.02143 -0.04804 -0.11987 0.03147 127 3S 0.01748 0.02128 -0.02778 0.05843 0.02857 128 3PX -0.02295 0.02509 -0.05619 -0.15661 0.05822 129 3PY -0.02192 -0.01652 0.03282 0.07327 -0.01957 130 3PZ 0.03765 0.00810 -0.02051 -0.05219 0.01852 131 4XX -0.00056 -0.00580 0.00928 0.00141 -0.00753 132 4YY -0.00270 -0.00081 -0.00013 0.00381 0.00024 133 4ZZ 0.00064 0.00002 -0.00177 -0.00228 -0.00340 134 4XY -0.00052 0.00430 -0.00814 -0.01290 -0.00510 135 4XZ -0.00103 -0.00351 0.00560 0.00420 -0.00181 136 4YZ 0.00164 0.00151 -0.00298 -0.00543 -0.00332 137 17 C 1S 0.00138 -0.00308 0.00579 0.00778 0.01124 138 2S -0.00459 0.00555 -0.01478 -0.01911 -0.03452 139 2PX 0.00341 -0.01138 0.02843 0.03163 0.02053 140 2PY 0.00618 -0.00175 0.00516 0.04266 -0.02458 141 2PZ 0.00005 -0.00675 0.01580 0.02353 0.02121 142 3S -0.00790 0.00986 -0.01174 -0.02933 -0.05253 143 3PX -0.00288 -0.00954 0.01603 0.01373 0.01912 144 3PY -0.00550 -0.00159 0.00393 0.03515 0.00001 145 3PZ -0.00199 -0.00497 0.00886 0.02025 0.01803 146 4XX 0.00056 -0.00198 0.00432 0.00993 -0.00069 147 4YY 0.00096 0.00179 -0.00404 -0.01062 0.00488 148 4ZZ -0.00137 -0.00058 0.00115 0.00319 -0.00150 149 4XY 0.00145 -0.00084 0.00159 0.00408 0.00164 150 4XZ -0.00098 0.00016 0.00001 0.00332 0.00041 151 4YZ -0.00303 0.00004 0.00011 -0.00027 0.00279 152 18 C 1S -0.00603 0.01044 -0.02186 0.00081 -0.06240 153 2S 0.01278 -0.02186 0.03288 0.00074 0.12878 154 2PX -0.01317 0.00081 0.00074 0.02752 0.00005 155 2PY 0.00027 0.06240 -0.12878 -0.00005 -0.33912 156 2PZ 0.01176 -0.00415 0.00563 0.00681 -0.00699 157 3S 0.04134 0.01428 0.01442 -0.00368 0.13495 158 3PX -0.00861 -0.00459 0.01167 0.01446 -0.00573 159 3PY 0.00208 0.00447 -0.02681 -0.00287 -0.13630 160 3PZ 0.01109 -0.00174 0.01305 0.00568 -0.00679 161 4XX 0.00026 0.00286 -0.00675 0.00020 -0.01294 162 4YY -0.00055 -0.00751 0.01372 0.00025 0.01284 163 4ZZ 0.00014 0.00234 -0.00572 -0.00015 -0.00877 164 4XY -0.00052 -0.00033 0.00107 -0.00740 -0.00120 165 4XZ -0.00171 0.00033 -0.00077 -0.00001 -0.00122 166 4YZ 0.00083 -0.00065 0.00081 0.00226 -0.00043 167 19 H 1S -0.00259 -0.00118 0.00282 0.00756 -0.00309 168 2S -0.00018 -0.00055 0.00175 0.00214 0.00426 169 20 H 1S 0.00272 -0.00612 0.01423 0.02794 -0.00572 170 2S 0.00778 -0.00600 0.01427 0.04139 0.00389 171 21 O 1S -0.00017 -0.00109 0.00490 0.00673 -0.00008 172 2S 0.00111 0.00446 -0.01210 -0.01837 -0.01144 173 2PX 0.01762 -0.00594 0.01464 -0.01305 0.04711 174 2PY -0.00905 -0.02072 0.04595 0.02908 0.07000 175 2PZ -0.01744 -0.00189 0.00382 -0.00478 0.03141 176 3S -0.00367 -0.00358 -0.01124 -0.03150 0.03249 177 3PX 0.01813 -0.00420 0.01289 -0.00875 0.03326 178 3PY -0.00678 -0.01475 0.03571 0.01940 0.05646 179 3PZ -0.01225 -0.00219 0.00385 -0.00489 0.02560 180 4XX 0.00076 0.00009 0.00025 0.00068 -0.00329 181 4YY 0.00046 0.00135 -0.00162 -0.00108 -0.00366 182 4ZZ -0.00025 0.00042 0.00019 -0.00083 -0.00328 183 4XY -0.00059 -0.00056 0.00100 0.00125 0.00618 184 4XZ 0.00028 0.00009 -0.00010 0.00046 0.00047 185 4YZ 0.00053 -0.00049 0.00127 0.00149 0.00354 186 22 H 1S -0.00342 0.01005 -0.02227 -0.00849 -0.03211 187 2S -0.01099 0.01224 -0.02249 -0.00743 -0.05653 188 23 H 1S 0.01378 -0.05851 0.11576 0.00445 -0.10812 189 2S 0.01338 -0.01276 0.02894 0.02117 -0.09426 111 112 113 114 115 111 2PZ 0.41112 112 3S -0.02061 0.33645 113 3PX -0.01499 -0.04181 0.05438 114 3PY 0.00736 0.03836 0.00724 0.08237 115 3PZ 0.15445 0.00509 -0.00823 0.00220 0.06707 116 4XX 0.01753 -0.01155 0.00480 -0.00249 0.00392 117 4YY -0.00145 -0.00364 0.00080 0.00501 0.00024 118 4ZZ -0.01765 0.00298 -0.00271 -0.00380 -0.00499 119 4XY -0.00046 0.00350 -0.00293 0.00074 0.00063 120 4XZ 0.00040 -0.00314 0.00182 0.00067 -0.00023 121 4YZ -0.01358 0.00597 -0.00007 -0.00035 -0.00459 122 16 O 1S -0.01779 0.04088 0.00223 0.00714 0.00925 123 2S 0.04078 -0.10185 -0.00930 -0.01618 -0.02139 124 2PX -0.13534 -0.08257 -0.03534 0.01877 -0.05835 125 2PY 0.03997 0.07119 0.00688 0.04461 0.01317 126 2PZ -0.04773 0.00486 -0.12148 0.01466 0.01271 127 3S 0.04290 -0.16131 -0.01967 -0.00313 -0.03160 128 3PX -0.06445 -0.03684 -0.01048 0.00996 -0.02938 129 3PY 0.03482 0.04948 0.00784 0.02485 0.01084 130 3PZ -0.04080 0.01287 -0.07470 0.00972 0.00599 131 4XX 0.00679 0.00853 -0.00090 -0.00283 0.00310 132 4YY 0.00152 0.00239 0.00130 0.00201 0.00108 133 4ZZ -0.00895 0.00083 0.00076 -0.00156 -0.00275 134 4XY -0.00709 -0.00750 -0.00182 -0.00375 -0.00281 135 4XZ -0.00533 0.00306 0.00156 -0.00058 -0.00306 136 4YZ -0.00092 -0.00133 -0.00505 -0.00132 0.00065 137 17 C 1S 0.00495 0.00767 0.00446 0.00850 0.00220 138 2S -0.01149 -0.01099 -0.00642 -0.02019 -0.00014 139 2PX 0.02105 0.04659 0.01639 0.00777 0.01246 140 2PY 0.03250 -0.01774 0.03934 -0.02952 0.01588 141 2PZ 0.00368 0.02697 0.02184 0.00643 -0.00537 142 3S -0.02243 -0.00156 -0.00456 -0.02744 -0.00203 143 3PX 0.01505 0.02007 0.00783 0.00698 0.00531 144 3PY 0.03106 -0.00522 0.01618 -0.00024 0.00871 145 3PZ -0.00171 0.01291 0.00180 0.00828 0.00004 146 4XX 0.00606 0.00425 0.00116 0.00006 0.00422 147 4YY -0.00510 -0.00352 -0.00587 0.00242 -0.00246 148 4ZZ 0.00138 -0.00025 0.00534 -0.00123 -0.00124 149 4XY 0.00178 0.00173 -0.00294 0.00302 -0.00037 150 4XZ 0.00147 -0.00224 0.00109 0.00027 0.00019 151 4YZ 0.00054 -0.00074 -0.00004 0.00268 -0.00121 152 18 C 1S -0.00416 0.01428 -0.00459 -0.00447 -0.00174 153 2S 0.00564 0.01442 0.01167 0.02680 0.01305 154 2PX 0.00681 -0.00368 0.01446 0.00287 0.00568 155 2PY 0.00694 -0.13495 0.00572 -0.13630 0.00677 156 2PZ 0.00738 0.02989 0.00685 -0.01220 0.01710 157 3S 0.02991 -0.03806 0.00894 0.01133 0.01337 158 3PX 0.00686 0.00894 0.00512 0.00026 -0.00164 159 3PY 0.01219 -0.01133 -0.00026 -0.04414 0.00717 160 3PZ 0.01710 0.01336 -0.00164 -0.00718 0.01078 161 4XX -0.00146 -0.00639 0.00113 -0.00590 0.00007 162 4YY 0.00000 0.01569 -0.00135 0.00732 -0.00087 163 4ZZ -0.00105 -0.00829 -0.00040 -0.00392 -0.00077 164 4XY 0.00197 0.00290 -0.00266 0.00009 0.00068 165 4XZ -0.00034 0.00036 -0.00007 -0.00007 0.00120 166 4YZ -0.01121 0.00346 0.00039 0.00087 -0.00394 167 19 H 1S 0.00227 0.00488 0.02034 -0.00614 -0.00643 168 2S 0.01219 -0.00241 0.03004 -0.00351 -0.00952 169 20 H 1S 0.01480 0.02404 0.00374 -0.00306 0.01475 170 2S 0.01473 0.02173 -0.00032 0.00427 0.01617 171 21 O 1S 0.00556 -0.02013 0.00338 -0.00810 -0.00134 172 2S -0.01027 0.04187 -0.00596 0.01232 0.00471 173 2PX 0.00162 0.02137 -0.01149 0.02826 -0.02000 174 2PY 0.01296 0.11772 -0.01703 0.08228 -0.00968 175 2PZ -0.00905 0.01166 -0.01065 0.01987 0.00610 176 3S -0.04356 0.07239 -0.02062 0.04692 -0.00841 177 3PX 0.00527 0.01636 -0.00940 0.01801 -0.01200 178 3PY 0.01163 0.08207 -0.01050 0.05841 -0.00594 179 3PZ -0.00855 0.00921 -0.00861 0.01588 0.00355 180 4XX 0.00118 0.00036 0.00044 -0.00204 0.00132 181 4YY 0.00068 -0.00604 0.00073 -0.00421 0.00076 182 4ZZ 0.00167 -0.00124 0.00014 -0.00144 -0.00032 183 4XY 0.00047 -0.00040 0.00123 0.00119 0.00117 184 4XZ 0.00092 -0.00026 0.00069 -0.00001 0.00027 185 4YZ 0.00026 0.00085 0.00079 0.00136 -0.00037 186 22 H 1S 0.01937 -0.05137 -0.00122 -0.01887 0.00386 187 2S 0.03288 -0.05061 -0.00780 -0.02234 0.00787 188 23 H 1S -0.25304 0.11080 -0.01349 -0.03588 -0.09139 189 2S -0.21712 0.03413 -0.00626 -0.03082 -0.07239 116 117 118 119 120 116 4XX 0.00336 117 4YY -0.00092 0.00183 118 4ZZ -0.00137 -0.00037 0.00221 119 4XY -0.00041 0.00002 0.00020 0.00129 120 4XZ 0.00032 -0.00032 0.00026 -0.00052 0.00187 121 4YZ -0.00052 -0.00026 0.00055 0.00020 -0.00018 122 16 O 1S -0.00578 0.00129 0.00202 0.00461 -0.00426 123 2S 0.01420 -0.00292 -0.00408 -0.01038 0.00958 124 2PX -0.00479 0.00995 -0.00280 0.01008 -0.02524 125 2PY 0.01417 -0.01444 0.00006 0.01495 0.00693 126 2PZ -0.03038 0.00548 0.02385 0.00627 0.01220 127 3S 0.01455 0.00138 -0.00701 -0.01561 0.01054 128 3PX -0.00084 0.00611 -0.00409 0.00501 -0.01689 129 3PY 0.01068 -0.01026 -0.00058 0.00884 0.00516 130 3PZ -0.02111 0.00364 0.01668 0.00260 0.01009 131 4XX -0.00006 -0.00040 0.00012 -0.00026 0.00029 132 4YY 0.00075 -0.00067 -0.00004 0.00111 0.00014 133 4ZZ -0.00059 0.00009 0.00052 0.00001 -0.00042 134 4XY -0.00022 0.00027 0.00021 0.00015 -0.00112 135 4XZ 0.00034 -0.00022 -0.00011 -0.00023 0.00003 136 4YZ -0.00091 -0.00004 0.00101 0.00023 0.00048 137 17 C 1S 0.00015 0.00103 -0.00126 -0.00199 0.00025 138 2S 0.00013 -0.00289 0.00283 0.00468 -0.00014 139 2PX -0.00350 0.00370 -0.00312 -0.00543 -0.00203 140 2PY 0.00218 0.00182 -0.00490 -0.00848 0.00015 141 2PZ -0.00147 0.00285 -0.00240 -0.00539 -0.00171 142 3S -0.00221 -0.00284 0.00379 0.00422 -0.00202 143 3PX -0.00008 0.00180 -0.00264 -0.00238 -0.00104 144 3PY 0.00421 -0.00077 -0.00321 -0.00289 0.00129 145 3PZ -0.00241 0.00131 0.00089 -0.00186 0.00210 146 4XX -0.00029 -0.00009 0.00016 0.00001 0.00091 147 4YY -0.00054 0.00027 0.00054 -0.00003 -0.00003 148 4ZZ 0.00103 -0.00007 -0.00096 -0.00019 -0.00076 149 4XY 0.00005 -0.00042 0.00044 0.00022 0.00083 150 4XZ 0.00062 -0.00023 -0.00025 0.00033 0.00024 151 4YZ 0.00098 -0.00035 -0.00043 0.00045 -0.00031 152 18 C 1S 0.00286 -0.00751 0.00234 0.00033 0.00033 153 2S -0.00675 0.01372 -0.00572 -0.00107 -0.00077 154 2PX 0.00020 0.00025 -0.00016 0.00740 -0.00001 155 2PY 0.01294 -0.01284 0.00877 -0.00120 0.00122 156 2PZ -0.00146 0.00000 -0.00105 -0.00197 -0.00034 157 3S -0.00639 0.01569 -0.00829 -0.00290 0.00036 158 3PX 0.00113 -0.00135 -0.00040 0.00265 -0.00007 159 3PY 0.00590 -0.00732 0.00392 0.00009 0.00006 160 3PZ 0.00007 -0.00087 -0.00077 -0.00068 0.00120 161 4XX 0.00041 -0.00040 0.00027 0.00013 -0.00009 162 4YY -0.00040 0.00004 -0.00030 -0.00001 -0.00001 163 4ZZ 0.00027 -0.00030 0.00048 -0.00001 0.00019 164 4XY -0.00013 0.00001 0.00001 0.00022 -0.00049 165 4XZ -0.00009 -0.00001 0.00019 0.00049 0.00008 166 4YZ -0.00050 -0.00006 0.00051 -0.00006 0.00004 167 19 H 1S 0.00245 0.00013 -0.00287 -0.00122 -0.00299 168 2S 0.00635 0.00052 -0.00682 -0.00213 -0.00596 169 20 H 1S -0.00281 0.00036 0.00077 -0.00054 0.00161 170 2S -0.00395 0.00067 0.00207 -0.00108 0.00432 171 21 O 1S 0.00008 -0.00084 -0.00046 0.00009 0.00015 172 2S -0.00011 0.00114 0.00109 -0.00023 -0.00051 173 2PX 0.00061 -0.00151 -0.00144 -0.00661 0.00027 174 2PY 0.00229 -0.00260 -0.00074 -0.00335 0.00097 175 2PZ -0.00058 -0.00143 0.00197 -0.00187 0.00269 176 3S -0.00344 0.00234 0.00317 -0.00182 -0.00073 177 3PX -0.00019 -0.00024 -0.00102 -0.00402 0.00048 178 3PY 0.00178 -0.00178 -0.00110 -0.00182 0.00056 179 3PZ -0.00086 -0.00040 0.00151 -0.00049 0.00165 180 4XX -0.00012 0.00016 0.00003 -0.00013 0.00002 181 4YY 0.00007 -0.00009 0.00000 0.00046 0.00005 182 4ZZ 0.00031 -0.00019 -0.00009 -0.00012 -0.00015 183 4XY -0.00030 0.00051 -0.00024 0.00031 -0.00001 184 4XZ 0.00002 0.00022 -0.00015 -0.00003 -0.00005 185 4YZ -0.00006 0.00024 -0.00025 0.00008 -0.00010 186 22 H 1S 0.00232 0.00144 0.00008 0.00068 0.00049 187 2S 0.00411 -0.00243 0.00106 0.00133 0.00147 188 23 H 1S -0.01301 -0.00564 0.01571 0.00099 0.00091 189 2S -0.01183 -0.00417 0.01607 0.00042 0.00260 121 122 123 124 125 121 4YZ 0.00104 122 16 O 1S 0.00215 2.07574 123 2S -0.00476 -0.17678 0.49705 124 2PX 0.00648 -0.01564 0.03442 0.60703 125 2PY 0.00728 0.03786 -0.06829 -0.02623 0.66113 126 2PZ -0.00159 0.00181 -0.00986 -0.12478 -0.05420 127 3S -0.00872 -0.25002 0.59908 0.06706 -0.22064 128 3PX 0.00349 -0.00890 0.01922 0.36992 -0.03439 129 3PY 0.00419 0.02527 -0.04611 -0.04155 0.42585 130 3PZ -0.00137 0.00162 -0.00863 -0.12902 -0.05721 131 4XX -0.00022 -0.01614 -0.00110 -0.01576 -0.00383 132 4YY 0.00054 -0.01239 -0.00876 0.00305 0.03945 133 4ZZ 0.00035 -0.01251 -0.00869 0.00421 -0.00491 134 4XY 0.00015 -0.00175 0.00385 0.02484 -0.01038 135 4XZ 0.00025 -0.00345 0.00735 0.00173 0.00087 136 4YZ -0.00004 -0.00123 0.00245 -0.00419 0.00037 137 17 C 1S -0.00092 0.00396 -0.00794 -0.02471 -0.06120 138 2S 0.00220 -0.00221 0.00431 0.04925 0.13499 139 2PX -0.00298 0.01679 -0.04138 -0.05150 -0.14852 140 2PY -0.00440 0.02924 -0.06925 -0.12555 -0.22014 141 2PZ -0.00159 0.01443 -0.03435 -0.05262 -0.13685 142 3S 0.00217 0.02845 -0.07198 0.02769 0.09671 143 3PX -0.00113 -0.00403 0.00868 -0.00610 -0.05408 144 3PY -0.00214 0.00279 -0.00234 -0.04836 -0.01075 145 3PZ -0.00105 -0.00200 0.00446 -0.04816 -0.04757 146 4XX -0.00016 0.00274 -0.00596 -0.02190 0.00158 147 4YY -0.00009 -0.00629 0.01486 0.01473 -0.00439 148 4ZZ 0.00016 0.00218 -0.00420 0.00506 -0.00035 149 4XY 0.00004 -0.00411 0.00962 -0.00613 0.02045 150 4XZ 0.00017 -0.00157 0.00387 0.00059 0.01208 151 4YZ 0.00023 -0.00483 0.01152 0.01726 0.02132 152 18 C 1S 0.00065 -0.00109 0.00446 -0.00594 0.02072 153 2S -0.00081 0.00490 -0.01209 0.01464 -0.04595 154 2PX -0.00226 0.00673 -0.01837 -0.01305 -0.02908 155 2PY -0.00044 0.00008 0.01144 -0.04711 0.07000 156 2PZ 0.01121 0.00556 -0.01027 0.00162 -0.01295 157 3S -0.00346 -0.02013 0.04187 0.02135 -0.11772 158 3PX -0.00038 0.00338 -0.00596 -0.01149 0.01703 159 3PY 0.00087 0.00810 -0.01232 -0.02826 0.08228 160 3PZ 0.00394 -0.00134 0.00471 -0.02001 0.00969 161 4XX 0.00050 0.00008 -0.00011 0.00061 -0.00229 162 4YY 0.00006 -0.00084 0.00114 -0.00151 0.00260 163 4ZZ -0.00051 -0.00046 0.00109 -0.00144 0.00074 164 4XY -0.00006 -0.00009 0.00023 0.00661 -0.00335 165 4XZ -0.00004 0.00015 -0.00051 0.00027 -0.00097 166 4YZ 0.00068 0.00020 -0.00037 0.00322 -0.00140 167 19 H 1S 0.00058 0.00810 -0.01794 0.01601 -0.01283 168 2S 0.00077 0.00315 -0.00562 0.05991 -0.02728 169 20 H 1S -0.00104 0.01144 -0.02754 -0.05563 -0.01366 170 2S -0.00172 0.00766 -0.01929 -0.09605 -0.03260 171 21 O 1S -0.00020 0.00092 -0.00153 -0.00556 0.01198 172 2S 0.00037 -0.00153 0.00309 0.01077 -0.03071 173 2PX -0.00322 -0.00556 0.01077 -0.02036 0.00013 174 2PY -0.00140 -0.01197 0.03070 -0.00013 0.13283 175 2PZ -0.00172 -0.00872 0.01756 0.01060 0.00995 176 3S 0.00041 -0.01361 0.02773 0.04076 -0.06428 177 3PX -0.00164 -0.00769 0.01664 -0.01670 -0.00146 178 3PY -0.00092 -0.00533 0.01397 0.00253 0.10450 179 3PZ -0.00148 -0.00950 0.01962 0.01732 0.00586 180 4XX 0.00009 0.00054 -0.00096 -0.00282 -0.00314 181 4YY 0.00017 0.00035 -0.00116 0.00042 0.00277 182 4ZZ -0.00028 -0.00031 0.00084 0.00006 -0.00089 183 4XY 0.00014 0.00079 -0.00193 0.00062 -0.00383 184 4XZ -0.00022 0.00012 -0.00048 -0.00111 -0.00271 185 4YZ 0.00002 0.00055 -0.00122 -0.00017 -0.00068 186 22 H 1S -0.00763 -0.00256 0.00644 -0.01343 0.01110 187 2S -0.00695 -0.00307 0.00769 -0.03091 0.03156 188 23 H 1S 0.01062 0.01257 -0.02759 -0.00099 0.00829 189 2S 0.00863 0.01246 -0.02644 -0.00789 0.00466 126 127 128 129 130 126 2PZ 0.76255 127 3S 0.01499 0.78384 128 3PX -0.14689 0.03899 0.23654 129 3PY -0.05543 -0.14325 -0.03462 0.27757 130 3PZ 0.51400 0.01160 -0.12492 -0.04836 0.35366 131 4XX 0.00195 -0.00247 -0.00905 -0.00150 0.00268 132 4YY -0.00534 -0.01941 0.00096 0.02494 -0.00520 133 4ZZ 0.00011 -0.01015 0.00270 -0.00335 -0.00009 134 4XY -0.00344 0.00645 0.01493 -0.00748 -0.00381 135 4XZ -0.01092 0.00733 0.00180 0.00085 -0.00717 136 4YZ 0.02935 0.00258 -0.00529 -0.00053 0.01917 137 17 C 1S -0.02480 0.02194 -0.00610 -0.03574 -0.00808 138 2S 0.05063 -0.05773 0.01380 0.07826 0.01755 139 2PX -0.05334 -0.02485 -0.03272 -0.08407 -0.01593 140 2PY -0.13622 -0.03649 -0.04765 -0.13279 -0.06874 141 2PZ -0.04649 -0.02565 -0.01392 -0.08219 -0.04172 142 3S 0.03548 -0.13644 0.00388 0.05699 0.01008 143 3PX -0.03987 0.01805 -0.00239 -0.03094 -0.02015 144 3PY -0.07196 0.00584 -0.01920 -0.00146 -0.04228 145 3PZ 0.04311 0.01390 -0.02758 -0.02848 0.02795 146 4XX 0.00868 -0.00889 -0.01434 0.00195 0.00804 147 4YY 0.01706 0.02372 0.00800 -0.00376 0.01128 148 4ZZ -0.02864 -0.00805 0.00573 0.00000 -0.02077 149 4XY 0.01823 0.00740 -0.00691 0.01279 0.01159 150 4XZ -0.00475 0.00167 0.00050 0.00732 -0.00361 151 4YZ -0.01352 0.01042 0.01079 0.01383 -0.01131 152 18 C 1S -0.00188 -0.00358 -0.00420 0.01475 -0.00219 153 2S 0.00381 -0.01124 0.01289 -0.03571 0.00384 154 2PX -0.00479 -0.03150 -0.00875 -0.01940 -0.00490 155 2PY -0.03140 -0.03249 -0.03326 0.05646 -0.02559 156 2PZ -0.00906 -0.04356 0.00527 -0.01162 -0.00855 157 3S 0.01166 0.07238 0.01635 -0.08207 0.00921 158 3PX -0.01065 -0.02063 -0.00940 0.01050 -0.00862 159 3PY -0.01987 -0.04692 -0.01801 0.05841 -0.01588 160 3PZ 0.00610 -0.00842 -0.01201 0.00595 0.00355 161 4XX -0.00058 -0.00344 -0.00019 -0.00178 -0.00086 162 4YY -0.00143 0.00234 -0.00024 0.00178 -0.00040 163 4ZZ 0.00198 0.00317 -0.00102 0.00110 0.00151 164 4XY 0.00187 0.00182 0.00402 -0.00182 0.00049 165 4XZ 0.00269 -0.00073 0.00048 -0.00056 0.00165 166 4YZ 0.00172 -0.00041 0.00164 -0.00092 0.00148 167 19 H 1S -0.07975 -0.04355 0.02007 -0.00880 -0.06953 168 2S -0.17709 -0.02084 0.05555 -0.01754 -0.13412 169 20 H 1S 0.03177 -0.04436 -0.04530 -0.00455 0.03198 170 2S 0.07562 -0.01816 -0.06916 -0.01536 0.06598 171 21 O 1S -0.00872 -0.01361 -0.00769 0.00533 -0.00949 172 2S 0.01756 0.02773 0.01664 -0.01397 0.01962 173 2PX 0.01060 0.04076 -0.01670 -0.00253 0.01732 174 2PY -0.00994 0.06427 0.00146 0.10450 -0.00585 175 2PZ -0.00760 0.06759 0.02525 0.01660 0.00001 176 3S 0.06758 0.08974 0.03322 -0.03357 0.05616 177 3PX 0.02525 0.03322 -0.01515 -0.00371 0.02225 178 3PY -0.01659 0.03357 0.00371 0.07947 -0.01084 179 3PZ 0.00001 0.05616 0.02225 0.01085 0.00359 180 4XX 0.00008 -0.00189 -0.00161 -0.00162 0.00041 181 4YY 0.00107 -0.00574 -0.00043 0.00040 0.00014 182 4ZZ -0.00471 0.00124 0.00051 -0.00025 -0.00356 183 4XY -0.00054 -0.00248 0.00099 -0.00289 -0.00072 184 4XZ -0.00103 -0.00044 -0.00063 -0.00170 -0.00057 185 4YZ -0.00139 -0.00219 -0.00076 -0.00080 -0.00069 186 22 H 1S -0.00170 0.01881 -0.00889 0.01048 -0.00061 187 2S 0.00535 0.02035 -0.02054 0.02585 0.00379 188 23 H 1S 0.06433 -0.06165 -0.01118 0.00311 0.05337 189 2S 0.11846 -0.05264 -0.02156 -0.00147 0.08780 131 132 133 134 135 131 4XX 0.00107 132 4YY -0.00028 0.00280 133 4ZZ 0.00000 -0.00007 0.00072 134 4XY -0.00042 -0.00039 0.00028 0.00151 135 4XZ 0.00005 -0.00002 0.00002 0.00010 0.00050 136 4YZ 0.00005 -0.00003 0.00006 -0.00002 -0.00036 137 17 C 1S 0.00010 -0.00706 0.00003 -0.00291 -0.00128 138 2S -0.00082 0.01316 0.00008 0.00542 0.00176 139 2PX 0.01035 -0.01106 -0.00091 0.00405 0.00246 140 2PY 0.00287 -0.00936 0.00021 -0.00151 -0.00103 141 2PZ 0.00021 -0.01015 0.00802 -0.00328 0.00249 142 3S 0.00038 0.00980 0.00232 0.00418 0.00071 143 3PX 0.00348 -0.00390 -0.00081 0.00190 0.00162 144 3PY 0.00090 -0.00040 -0.00111 -0.00179 0.00025 145 3PZ 0.00084 -0.00374 0.00171 -0.00214 0.00051 146 4XX 0.00106 -0.00001 -0.00048 -0.00070 -0.00013 147 4YY -0.00068 -0.00038 -0.00031 0.00053 -0.00029 148 4ZZ -0.00034 0.00008 0.00065 -0.00004 0.00047 149 4XY 0.00006 0.00071 -0.00021 -0.00056 0.00001 150 4XZ -0.00039 0.00090 -0.00026 -0.00029 0.00001 151 4YZ -0.00035 0.00099 -0.00029 0.00034 0.00044 152 18 C 1S 0.00009 0.00135 0.00042 0.00056 0.00009 153 2S 0.00025 -0.00162 0.00019 -0.00100 -0.00010 154 2PX 0.00068 -0.00108 -0.00084 -0.00125 0.00046 155 2PY 0.00329 0.00366 0.00328 0.00618 -0.00047 156 2PZ 0.00118 0.00068 0.00167 -0.00047 0.00092 157 3S 0.00036 -0.00604 -0.00124 0.00040 -0.00026 158 3PX 0.00044 0.00073 0.00014 -0.00123 0.00069 159 3PY 0.00204 0.00421 0.00144 0.00119 0.00001 160 3PZ 0.00132 0.00076 -0.00032 -0.00117 0.00027 161 4XX -0.00012 0.00007 0.00031 0.00030 0.00002 162 4YY 0.00016 -0.00009 -0.00019 -0.00051 0.00022 163 4ZZ 0.00003 0.00000 -0.00009 0.00024 -0.00015 164 4XY 0.00013 -0.00046 0.00012 0.00031 0.00003 165 4XZ 0.00002 0.00005 -0.00015 0.00001 -0.00005 166 4YZ -0.00009 -0.00017 0.00028 0.00014 0.00022 167 19 H 1S -0.00188 0.00043 0.00544 0.00027 0.00286 168 2S -0.00336 -0.00099 0.00538 0.00093 0.00339 169 20 H 1S 0.00710 -0.00035 -0.00233 0.00251 0.00102 170 2S 0.00693 -0.00289 -0.00294 -0.00063 -0.00034 171 21 O 1S 0.00054 0.00035 -0.00031 -0.00079 0.00012 172 2S -0.00096 -0.00116 0.00084 0.00193 -0.00048 173 2PX -0.00282 0.00042 0.00006 -0.00062 -0.00111 174 2PY 0.00314 -0.00277 0.00090 -0.00383 0.00271 175 2PZ 0.00008 0.00107 -0.00471 0.00054 -0.00103 176 3S -0.00189 -0.00574 0.00124 0.00248 -0.00044 177 3PX -0.00161 -0.00043 0.00051 -0.00099 -0.00063 178 3PY 0.00162 -0.00040 0.00025 -0.00289 0.00170 179 3PZ 0.00041 0.00014 -0.00356 0.00072 -0.00057 180 4XX 0.00042 -0.00026 0.00004 0.00010 0.00005 181 4YY -0.00026 0.00085 -0.00017 0.00011 -0.00013 182 4ZZ 0.00004 -0.00017 0.00012 0.00004 0.00007 183 4XY -0.00010 -0.00011 -0.00004 -0.00025 -0.00004 184 4XZ 0.00005 -0.00013 0.00007 0.00004 0.00003 185 4YZ 0.00001 -0.00013 0.00005 -0.00014 0.00003 186 22 H 1S 0.00053 0.00028 -0.00111 0.00111 -0.00115 187 2S 0.00097 0.00120 -0.00211 0.00032 -0.00139 188 23 H 1S 0.00139 -0.00007 0.00561 0.00167 0.00447 189 2S -0.00017 0.00023 0.00503 0.00190 0.00191 136 137 138 139 140 136 4YZ 0.00134 137 17 C 1S -0.00381 2.04971 138 2S 0.00699 -0.06451 0.34151 139 2PX -0.00546 -0.01449 0.02655 0.42272 140 2PY -0.00608 0.00000 0.00000 0.00000 0.29840 141 2PZ 0.00242 -0.01345 0.01994 -0.04016 -0.00001 142 3S 0.00533 -0.14871 0.25562 0.04025 0.00000 143 3PX -0.00271 -0.00760 0.01782 0.15693 0.00000 144 3PY -0.00272 0.00000 0.00000 0.00000 0.07145 145 3PZ 0.00320 -0.01398 0.02521 -0.00687 0.00000 146 4XX 0.00005 -0.01769 0.00027 0.02262 0.00000 147 4YY 0.00058 -0.01315 -0.01013 -0.01677 0.00000 148 4ZZ -0.00085 -0.01728 -0.00125 -0.00701 0.00000 149 4XY 0.00077 0.00000 0.00000 0.00000 -0.02211 150 4XZ -0.00018 0.00059 -0.00098 -0.01417 0.00000 151 4YZ -0.00037 0.00000 0.00000 0.00000 -0.01934 152 18 C 1S 0.00049 -0.00308 0.00554 -0.01138 0.00175 153 2S -0.00128 0.00579 -0.01478 0.02843 -0.00516 154 2PX -0.00149 0.00778 -0.01911 0.03163 -0.04267 155 2PY 0.00354 -0.01124 0.03452 -0.02053 -0.02458 156 2PZ -0.00026 0.00495 -0.01148 0.02104 -0.03250 157 3S -0.00085 0.00767 -0.01099 0.04659 0.01773 158 3PX -0.00079 0.00446 -0.00642 0.01639 -0.03934 159 3PY 0.00136 -0.00850 0.02019 -0.00777 -0.02952 160 3PZ 0.00037 0.00220 -0.00013 0.01245 -0.01589 161 4XX 0.00006 0.00015 0.00013 -0.00350 -0.00218 162 4YY -0.00024 0.00103 -0.00289 0.00370 -0.00182 163 4ZZ 0.00025 -0.00126 0.00283 -0.00312 0.00489 164 4XY 0.00008 0.00199 -0.00468 0.00543 -0.00848 165 4XZ 0.00010 0.00025 -0.00014 -0.00203 -0.00015 166 4YZ 0.00002 0.00092 -0.00220 0.00298 -0.00440 167 19 H 1S 0.00141 -0.05888 0.11962 -0.05276 -0.00001 168 2S -0.00386 -0.00967 0.02950 -0.06764 -0.00001 169 20 H 1S 0.00019 -0.05956 0.12483 0.26675 0.00000 170 2S 0.00095 -0.01409 0.03993 0.21452 0.00000 171 21 O 1S -0.00055 0.00396 -0.00221 0.01679 -0.02924 172 2S 0.00122 -0.00794 0.00431 -0.04138 0.06926 173 2PX 0.00017 -0.02470 0.04924 -0.05149 0.12555 174 2PY -0.00068 0.06120 -0.13499 0.14853 -0.22017 175 2PZ 0.00139 -0.02479 0.05062 -0.05332 0.13621 176 3S 0.00219 0.02194 -0.05773 -0.02484 0.03649 177 3PX 0.00076 -0.00610 0.01380 -0.03272 0.04765 178 3PY -0.00080 0.03574 -0.07827 0.08407 -0.13281 179 3PZ 0.00069 -0.00808 0.01754 -0.01592 0.06873 180 4XX -0.00001 0.00010 -0.00082 0.01035 -0.00287 181 4YY 0.00013 -0.00706 0.01316 -0.01106 0.00936 182 4ZZ -0.00005 0.00003 0.00008 -0.00091 -0.00022 183 4XY -0.00014 0.00291 -0.00542 -0.00405 -0.00151 184 4XZ -0.00003 -0.00128 0.00176 0.00246 0.00103 185 4YZ -0.00031 0.00381 -0.00698 0.00546 -0.00608 186 22 H 1S 0.00068 -0.00579 0.01552 -0.01446 0.02640 187 2S 0.00120 -0.00715 0.01918 -0.02194 0.02998 188 23 H 1S 0.00261 -0.00579 0.01552 -0.01446 -0.02640 189 2S 0.00483 -0.00715 0.01918 -0.02195 -0.02998 141 142 143 144 145 141 2PZ 0.42337 142 3S 0.05649 0.22657 143 3PX -0.01726 0.01237 0.06349 144 3PY 0.00000 0.00000 0.00000 0.02926 145 3PZ 0.13624 0.02742 -0.00433 0.00000 0.05828 146 4XX -0.01138 0.00191 0.00714 0.00000 -0.00036 147 4YY -0.01527 -0.01227 -0.00573 0.00000 -0.00376 148 4ZZ 0.02537 0.00272 -0.00144 0.00000 0.00347 149 4XY 0.00000 0.00000 0.00000 -0.00413 0.00000 150 4XZ -0.00820 -0.00342 -0.00447 0.00000 -0.00334 151 4YZ 0.00000 0.00000 0.00000 -0.00171 0.00000 152 18 C 1S -0.00675 0.00986 -0.00954 0.00159 -0.00497 153 2S 0.01580 -0.01174 0.01603 -0.00393 0.00886 154 2PX 0.02352 -0.02933 0.01373 -0.03516 0.02024 155 2PY -0.02122 0.05254 -0.01912 0.00002 -0.01803 156 2PZ 0.00368 -0.02243 0.01505 -0.03106 -0.00171 157 3S 0.02697 -0.00156 0.02006 0.00522 0.01291 158 3PX 0.02183 -0.00455 0.00783 -0.01618 0.00180 159 3PY -0.00643 0.02744 -0.00698 -0.00024 -0.00828 160 3PZ -0.00537 -0.00203 0.00531 -0.00871 0.00004 161 4XX -0.00147 -0.00221 -0.00008 -0.00421 -0.00242 162 4YY 0.00285 -0.00283 0.00180 0.00077 0.00131 163 4ZZ -0.00240 0.00379 -0.00264 0.00321 0.00089 164 4XY 0.00539 -0.00422 0.00238 -0.00289 0.00186 165 4XZ -0.00171 -0.00202 -0.00104 -0.00130 0.00210 166 4YZ 0.00159 -0.00217 0.00113 -0.00214 0.00105 167 19 H 1S 0.27012 0.11442 -0.01417 0.00000 0.07951 168 2S 0.23463 0.03764 -0.01496 0.00000 0.04586 169 20 H 1S -0.08160 0.10268 0.09793 0.00000 -0.00703 170 2S -0.08770 0.03291 0.07334 0.00000 -0.00367 171 21 O 1S 0.01443 0.02845 -0.00403 -0.00279 -0.00200 172 2S -0.03435 -0.07198 0.00868 0.00234 0.00446 173 2PX -0.05261 0.02769 -0.00610 0.04837 -0.04815 174 2PY 0.13683 -0.09671 0.05409 -0.01076 0.04757 175 2PZ -0.04646 0.03547 -0.03986 0.07195 0.04313 176 3S -0.02565 -0.13644 0.01805 -0.00584 0.01390 177 3PX -0.01391 0.00388 -0.00239 0.01920 -0.02758 178 3PY 0.08218 -0.05699 0.03095 -0.00147 0.02848 179 3PZ -0.04170 0.01007 -0.02015 0.04227 0.02796 180 4XX 0.00021 0.00038 0.00348 -0.00090 0.00084 181 4YY -0.01014 0.00981 -0.00390 0.00040 -0.00374 182 4ZZ 0.00802 0.00232 -0.00081 0.00111 0.00171 183 4XY 0.00328 -0.00418 -0.00190 -0.00179 0.00214 184 4XZ 0.00249 0.00071 0.00162 -0.00025 0.00051 185 4YZ -0.00242 -0.00533 0.00271 -0.00272 -0.00320 186 22 H 1S -0.01198 0.02598 -0.01226 0.02377 0.00099 187 2S -0.02583 0.02598 -0.01712 0.02557 0.00145 188 23 H 1S -0.01198 0.02598 -0.01226 -0.02377 0.00098 189 2S -0.02584 0.02598 -0.01712 -0.02557 0.00145 146 147 148 149 150 146 4XX 0.00328 147 4YY -0.00122 0.00365 148 4ZZ -0.00162 -0.00163 0.00373 149 4XY 0.00000 0.00000 0.00000 0.00264 150 4XZ -0.00044 0.00044 0.00019 0.00000 0.00101 151 4YZ 0.00000 0.00000 0.00000 0.00092 0.00000 152 18 C 1S -0.00198 0.00179 -0.00058 0.00084 0.00016 153 2S 0.00432 -0.00404 0.00115 -0.00159 0.00001 154 2PX 0.00993 -0.01062 0.00319 -0.00408 0.00332 155 2PY 0.00069 -0.00488 0.00150 0.00164 -0.00041 156 2PZ 0.00606 -0.00510 0.00138 -0.00178 0.00147 157 3S 0.00425 -0.00352 -0.00025 -0.00173 -0.00224 158 3PX 0.00116 -0.00587 0.00534 0.00294 0.00109 159 3PY -0.00006 -0.00242 0.00123 0.00302 -0.00027 160 3PZ 0.00422 -0.00247 -0.00124 0.00037 0.00019 161 4XX -0.00029 -0.00054 0.00103 -0.00005 0.00062 162 4YY -0.00009 0.00027 -0.00007 0.00042 -0.00023 163 4ZZ 0.00016 0.00054 -0.00096 -0.00044 -0.00025 164 4XY -0.00001 0.00003 0.00019 0.00022 -0.00033 165 4XZ 0.00091 -0.00003 -0.00076 -0.00083 0.00024 166 4YZ 0.00016 0.00009 -0.00016 0.00004 -0.00017 167 19 H 1S -0.01143 -0.01335 0.02157 0.00000 -0.00276 168 2S -0.01640 -0.01080 0.02668 0.00000 -0.00013 169 20 H 1S 0.01983 -0.01192 -0.01131 0.00000 -0.00766 170 2S 0.02034 -0.00680 -0.01479 0.00000 -0.00633 171 21 O 1S 0.00274 -0.00629 0.00218 0.00411 -0.00157 172 2S -0.00596 0.01486 -0.00420 -0.00962 0.00387 173 2PX -0.02190 0.01473 0.00505 0.00613 0.00059 174 2PY -0.00158 0.00439 0.00036 0.02045 -0.01207 175 2PZ 0.00868 0.01706 -0.02864 -0.01823 -0.00476 176 3S -0.00889 0.02372 -0.00805 -0.00740 0.00166 177 3PX -0.01434 0.00800 0.00572 0.00692 0.00050 178 3PY -0.00195 0.00375 0.00000 0.01279 -0.00732 179 3PZ 0.00804 0.01128 -0.02076 -0.01158 -0.00361 180 4XX 0.00106 -0.00068 -0.00034 -0.00006 -0.00039 181 4YY -0.00001 -0.00038 0.00008 -0.00071 0.00090 182 4ZZ -0.00048 -0.00031 0.00065 0.00021 -0.00026 183 4XY 0.00070 -0.00053 0.00004 -0.00056 0.00029 184 4XZ -0.00013 -0.00029 0.00047 -0.00001 0.00001 185 4YZ -0.00005 -0.00058 0.00085 0.00077 0.00018 186 22 H 1S -0.00041 0.00122 -0.00252 -0.00084 -0.00091 187 2S 0.00121 0.00233 -0.00529 -0.00150 -0.00060 188 23 H 1S -0.00041 0.00122 -0.00252 0.00084 -0.00091 189 2S 0.00121 0.00233 -0.00529 0.00150 -0.00060 151 152 153 154 155 151 4YZ 0.00290 152 18 C 1S -0.00003 2.05238 153 2S -0.00011 -0.05881 0.32844 154 2PX 0.00027 0.01342 -0.02700 0.33722 155 2PY 0.00279 0.00314 -0.00489 -0.03122 0.40982 156 2PZ -0.00054 0.00984 -0.01368 -0.04071 -0.02467 157 3S 0.00074 -0.19344 0.28563 -0.06022 -0.03594 158 3PX 0.00004 0.01798 -0.03483 0.10394 -0.01624 159 3PY 0.00268 0.01354 -0.01287 -0.02811 0.16586 160 3PZ 0.00121 -0.00347 -0.01041 -0.02460 -0.00925 161 4XX -0.00098 -0.01362 -0.00741 0.01032 0.00902 162 4YY 0.00035 -0.01456 -0.00627 -0.00261 -0.01858 163 4ZZ 0.00043 -0.01654 -0.00116 -0.00179 0.01230 164 4XY 0.00045 0.00058 -0.00106 0.00933 0.00079 165 4XZ 0.00031 0.00013 0.00002 0.01842 0.00060 166 4YZ 0.00023 0.00210 -0.00430 0.00059 -0.00182 167 19 H 1S 0.00000 -0.00118 0.00282 0.00756 0.00309 168 2S 0.00000 -0.00055 0.00176 0.00214 -0.00426 169 20 H 1S 0.00000 -0.00612 0.01423 0.02794 0.00571 170 2S 0.00000 -0.00600 0.01427 0.04139 -0.00389 171 21 O 1S 0.00483 0.00373 -0.00591 -0.03097 -0.00578 172 2S -0.01151 -0.00729 0.00825 0.07068 0.02101 173 2PX -0.01726 0.05750 -0.11578 -0.26701 -0.09654 174 2PY 0.02132 0.02217 -0.04222 -0.09396 -0.00888 175 2PZ 0.01353 0.02143 -0.04805 -0.11988 -0.03147 176 3S -0.01042 0.02128 -0.02778 0.05843 -0.02858 177 3PX -0.01079 0.02509 -0.05619 -0.15661 -0.05820 178 3PY 0.01383 0.01652 -0.03281 -0.07326 -0.01956 179 3PZ 0.01132 0.00810 -0.02052 -0.05219 -0.01852 180 4XX 0.00035 -0.00580 0.00928 0.00141 0.00753 181 4YY -0.00099 -0.00081 -0.00013 0.00380 -0.00024 182 4ZZ 0.00029 0.00002 -0.00177 -0.00228 0.00341 183 4XY 0.00034 -0.00430 0.00814 0.01290 -0.00510 184 4XZ -0.00044 -0.00351 0.00560 0.00420 0.00181 185 4YZ -0.00037 -0.00151 0.00298 0.00543 -0.00332 186 22 H 1S 0.00186 -0.05851 0.11575 0.00446 0.10815 187 2S 0.00270 -0.01276 0.02894 0.02118 0.09428 188 23 H 1S -0.00186 0.01005 -0.02227 -0.00849 0.03211 189 2S -0.00270 0.01224 -0.02249 -0.00743 0.05653 156 157 158 159 160 156 2PZ 0.41112 157 3S -0.02063 0.33644 158 3PX -0.01499 -0.04181 0.05438 159 3PY -0.00736 -0.03836 -0.00724 0.08237 160 3PZ 0.15445 0.00508 -0.00822 -0.00221 0.06707 161 4XX 0.01753 -0.01155 0.00480 0.00249 0.00392 162 4YY -0.00146 -0.00364 0.00080 -0.00501 0.00023 163 4ZZ -0.01764 0.00298 -0.00271 0.00380 -0.00499 164 4XY 0.00046 -0.00350 0.00293 0.00074 -0.00063 165 4XZ 0.00039 -0.00314 0.00182 -0.00067 -0.00023 166 4YZ 0.01358 -0.00597 0.00008 -0.00035 0.00459 167 19 H 1S 0.00227 0.00488 0.02034 0.00615 -0.00642 168 2S 0.01219 -0.00242 0.03004 0.00351 -0.00952 169 20 H 1S 0.01480 0.02404 0.00374 0.00306 0.01474 170 2S 0.01473 0.02173 -0.00032 -0.00427 0.01617 171 21 O 1S -0.01779 0.04089 0.00223 -0.00714 0.00925 172 2S 0.04079 -0.10185 -0.00930 0.01618 -0.02139 173 2PX -0.13534 -0.08259 -0.03534 -0.01876 -0.05836 174 2PY -0.03996 -0.07119 -0.00686 0.04462 -0.01317 175 2PZ -0.04775 0.00486 -0.12149 -0.01466 0.01270 176 3S 0.04290 -0.16131 -0.01967 0.00313 -0.03161 177 3PX -0.06445 -0.03685 -0.01048 -0.00995 -0.02938 178 3PY -0.03482 -0.04949 -0.00783 0.02486 -0.01084 179 3PZ -0.04081 0.01287 -0.07471 -0.00972 0.00599 180 4XX 0.00679 0.00853 -0.00090 0.00283 0.00310 181 4YY 0.00152 0.00238 0.00130 -0.00201 0.00108 182 4ZZ -0.00895 0.00083 0.00077 0.00156 -0.00275 183 4XY 0.00709 0.00750 0.00182 -0.00375 0.00281 184 4XZ -0.00533 0.00306 0.00156 0.00058 -0.00306 185 4YZ 0.00092 0.00133 0.00505 -0.00132 -0.00065 186 22 H 1S -0.25303 0.11081 -0.01350 0.03589 -0.09139 187 2S -0.21712 0.03414 -0.00626 0.03082 -0.07239 188 23 H 1S 0.01938 -0.05137 -0.00123 0.01887 0.00386 189 2S 0.03288 -0.05061 -0.00780 0.02234 0.00787 161 162 163 164 165 161 4XX 0.00336 162 4YY -0.00092 0.00183 163 4ZZ -0.00137 -0.00037 0.00221 164 4XY 0.00041 -0.00002 -0.00020 0.00129 165 4XZ 0.00032 -0.00032 0.00026 0.00052 0.00187 166 4YZ 0.00052 0.00026 -0.00055 0.00020 0.00018 167 19 H 1S 0.00245 0.00013 -0.00287 0.00122 -0.00299 168 2S 0.00635 0.00052 -0.00682 0.00213 -0.00596 169 20 H 1S -0.00281 0.00036 0.00077 0.00054 0.00161 170 2S -0.00395 0.00067 0.00208 0.00108 0.00432 171 21 O 1S -0.00578 0.00129 0.00202 -0.00461 -0.00426 172 2S 0.01420 -0.00292 -0.00408 0.01038 0.00958 173 2PX -0.00479 0.00996 -0.00280 -0.01007 -0.02524 174 2PY -0.01417 0.01443 -0.00006 0.01495 -0.00692 175 2PZ -0.03038 0.00549 0.02385 -0.00627 0.01220 176 3S 0.01456 0.00137 -0.00701 0.01560 0.01054 177 3PX -0.00084 0.00611 -0.00410 -0.00501 -0.01689 178 3PY -0.01068 0.01026 0.00057 0.00885 -0.00516 179 3PZ -0.02111 0.00364 0.01668 -0.00260 0.01009 180 4XX -0.00006 -0.00040 0.00012 0.00026 0.00029 181 4YY 0.00075 -0.00067 -0.00004 -0.00111 0.00014 182 4ZZ -0.00059 0.00009 0.00052 -0.00001 -0.00042 183 4XY 0.00022 -0.00027 -0.00021 0.00015 0.00112 184 4XZ 0.00034 -0.00022 -0.00011 0.00023 0.00003 185 4YZ 0.00091 0.00004 -0.00101 0.00023 -0.00048 186 22 H 1S -0.01301 -0.00564 0.01571 -0.00099 0.00091 187 2S -0.01183 -0.00417 0.01607 -0.00042 0.00260 188 23 H 1S 0.00232 0.00144 0.00008 -0.00068 0.00049 189 2S 0.00411 -0.00243 0.00106 -0.00133 0.00147 166 167 168 169 170 166 4YZ 0.00104 167 19 H 1S -0.00058 0.22508 168 2S -0.00076 0.19515 0.21972 169 20 H 1S 0.00104 -0.04246 -0.09117 0.22416 170 2S 0.00172 -0.08066 -0.12042 0.17515 0.16265 171 21 O 1S -0.00215 0.00810 0.00315 0.01144 0.00766 172 2S 0.00476 -0.01794 -0.00562 -0.02754 -0.01929 173 2PX -0.00648 0.01601 0.05991 -0.05563 -0.09605 174 2PY 0.00728 0.01284 0.02730 0.01366 0.03259 175 2PZ 0.00159 -0.07974 -0.17709 0.03177 0.07562 176 3S 0.00872 -0.04355 -0.02084 -0.04436 -0.01816 177 3PX -0.00349 0.02007 0.05555 -0.04530 -0.06916 178 3PY 0.00419 0.00881 0.01756 0.00455 0.01536 179 3PZ 0.00137 -0.06953 -0.13412 0.03198 0.06598 180 4XX 0.00022 -0.00188 -0.00336 0.00710 0.00693 181 4YY -0.00054 0.00043 -0.00099 -0.00035 -0.00289 182 4ZZ -0.00035 0.00544 0.00538 -0.00233 -0.00294 183 4XY 0.00015 -0.00027 -0.00093 -0.00251 0.00063 184 4XZ -0.00025 0.00286 0.00339 0.00102 -0.00034 185 4YZ -0.00004 -0.00141 0.00386 -0.00019 -0.00095 186 22 H 1S -0.01063 -0.00898 -0.02501 0.00142 0.00291 187 2S -0.00864 -0.02129 -0.04425 0.00539 0.01237 188 23 H 1S 0.00763 -0.00898 -0.02501 0.00142 0.00291 189 2S 0.00695 -0.02129 -0.04425 0.00539 0.01237 171 172 173 174 175 171 21 O 1S 2.07574 172 2S -0.17678 0.49705 173 2PX -0.01565 0.03442 0.60703 174 2PY -0.03785 0.06829 0.02625 0.66111 175 2PZ 0.00180 -0.00986 -0.12478 0.05419 0.76256 176 3S -0.25002 0.59908 0.06706 0.22063 0.01502 177 3PX -0.00890 0.01922 0.36993 0.03441 -0.14688 178 3PY -0.02527 0.04611 0.04157 0.42583 0.05543 179 3PZ 0.00162 -0.00862 -0.12902 0.05721 0.51401 180 4XX -0.01614 -0.00110 -0.01576 0.00383 0.00195 181 4YY -0.01239 -0.00876 0.00305 -0.03945 -0.00534 182 4ZZ -0.01251 -0.00869 0.00422 0.00491 0.00010 183 4XY 0.00175 -0.00385 -0.02484 -0.01038 0.00343 184 4XZ -0.00345 0.00735 0.00172 -0.00087 -0.01092 185 4YZ 0.00123 -0.00245 0.00419 0.00037 -0.02935 186 22 H 1S 0.01257 -0.02759 -0.00099 -0.00829 0.06433 187 2S 0.01246 -0.02644 -0.00789 -0.00467 0.11846 188 23 H 1S -0.00256 0.00644 -0.01343 -0.01109 -0.00170 189 2S -0.00307 0.00770 -0.03091 -0.03156 0.00535 176 177 178 179 180 176 3S 0.78385 177 3PX 0.03899 0.23654 178 3PY 0.14325 0.03463 0.27756 179 3PZ 0.01162 -0.12491 0.04835 0.35368 180 4XX -0.00247 -0.00905 0.00150 0.00268 0.00107 181 4YY -0.01941 0.00096 -0.02494 -0.00520 -0.00028 182 4ZZ -0.01015 0.00270 0.00335 -0.00009 0.00000 183 4XY -0.00645 -0.01493 -0.00748 0.00381 0.00042 184 4XZ 0.00733 0.00180 -0.00085 -0.00717 0.00005 185 4YZ -0.00259 0.00529 -0.00053 -0.01917 -0.00005 186 22 H 1S -0.06165 -0.01119 -0.00312 0.05337 0.00139 187 2S -0.05264 -0.02156 0.00146 0.08780 -0.00017 188 23 H 1S 0.01881 -0.00889 -0.01048 -0.00061 0.00053 189 2S 0.02035 -0.02054 -0.02585 0.00379 0.00097 181 182 183 184 185 181 4YY 0.00280 182 4ZZ -0.00007 0.00072 183 4XY 0.00039 -0.00028 0.00151 184 4XZ -0.00002 0.00002 -0.00010 0.00050 185 4YZ 0.00003 -0.00006 -0.00002 0.00036 0.00134 186 22 H 1S -0.00007 0.00561 -0.00167 0.00447 -0.00261 187 2S 0.00023 0.00503 -0.00190 0.00191 -0.00483 188 23 H 1S 0.00028 -0.00111 -0.00111 -0.00115 -0.00068 189 2S 0.00120 -0.00211 -0.00032 -0.00139 -0.00120 186 187 188 189 186 22 H 1S 0.22184 187 2S 0.17495 0.16280 188 23 H 1S -0.02314 -0.02292 0.22184 189 2S -0.02292 -0.01930 0.17494 0.16279 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.01374 0.32470 3 2PX 0.00000 0.00000 0.38939 4 2PY 0.00000 0.00000 0.00000 0.42582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35080 6 3S -0.03163 0.21602 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08860 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12213 10 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 12 4ZZ -0.00099 -0.00897 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 -0.00078 0.00000 -0.00373 0.00000 17 2S -0.00078 0.01374 0.00000 0.04896 0.00000 18 2PX 0.00000 0.00000 0.01025 0.00000 0.00000 19 2PY -0.00373 0.04896 0.00000 0.10530 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03037 21 3S 0.00004 0.00988 0.00000 0.03267 0.00000 22 3PX 0.00000 0.00000 0.01665 0.00000 0.00000 23 3PY -0.00157 0.02385 0.00000 0.01501 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04427 25 4XX 0.00000 -0.00071 0.00000 -0.00161 0.00000 26 4YY -0.00033 0.00363 0.00000 0.00206 0.00000 27 4ZZ 0.00000 -0.00053 0.00000 -0.00117 0.00000 28 4XY 0.00000 0.00000 0.00269 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 0.00270 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00078 -0.00163 -0.00121 -0.00008 37 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 38 3PY 0.00005 -0.00124 -0.00059 0.00012 0.00033 39 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 51 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 52 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 53 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 54 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 66 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 67 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 68 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 69 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00083 -0.00023 -0.00023 77 2S -0.00017 0.00482 0.01582 0.00478 0.00446 78 2PX -0.00095 0.01894 0.02887 0.01399 0.01449 79 2PY -0.00024 0.00436 0.01089 -0.00065 0.00307 80 2PZ -0.00026 0.00530 0.01437 0.00376 -0.00014 81 3S -0.00033 0.00593 0.02104 0.00301 0.00580 82 3PX -0.00109 0.01266 0.00599 0.00894 0.00775 83 3PY -0.00053 0.00510 0.00616 -0.00112 0.00172 84 3PZ -0.00028 0.00354 0.00646 0.00236 -0.00121 85 4XX -0.00005 0.00114 -0.00054 0.00083 0.00100 86 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 87 4ZZ 0.00000 -0.00019 -0.00011 0.00002 -0.00010 88 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 89 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 90 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00003 0.00044 0.00001 93 8 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 94 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 95 9 H 1S -0.00206 0.03202 0.05304 0.03093 0.01364 96 2S -0.00148 0.01442 0.03443 0.01921 0.00876 97 10 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 98 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00016 0.00002 0.00028 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 110 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 113 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 114 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 115 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 154 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 155 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 157 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 158 3PX 0.00016 -0.00108 0.00059 0.00001 0.00020 159 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 160 3PZ 0.00000 -0.00008 -0.00035 0.00001 -0.00023 161 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 162 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00005 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 -0.00001 0.00000 -0.00001 187 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 6 7 8 9 10 6 3S 0.27554 7 3PX 0.00000 0.07845 8 3PY 0.00000 0.00000 0.05821 9 3PZ 0.00000 0.00000 0.00000 0.14287 10 4XX -0.00029 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00538 0.00000 0.00000 0.00000 0.00009 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 0.00004 0.00000 -0.00157 0.00000 0.00000 17 2S 0.00988 0.00000 0.02386 0.00000 -0.00071 18 2PX 0.00000 0.01665 0.00000 0.00000 0.00000 19 2PY 0.03267 0.00000 0.01501 0.00000 -0.00161 20 2PZ 0.00000 0.00000 0.00000 0.04427 0.00000 21 3S -0.01183 0.00000 0.00994 0.00000 -0.00186 22 3PX 0.00000 0.02644 0.00000 0.00000 0.00000 23 3PY 0.00994 0.00000 0.00081 0.00000 -0.00162 24 3PZ 0.00000 0.00000 0.00000 0.07337 0.00000 25 4XX -0.00186 0.00000 -0.00162 0.00000 0.00003 26 4YY 0.00373 0.00000 0.00071 0.00000 -0.00002 27 4ZZ -0.00103 0.00000 -0.00100 0.00000 0.00001 28 4XY 0.00000 0.00087 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 0.00146 0.00000 31 3 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 32 2S -0.00152 -0.00045 -0.00223 -0.00016 0.00000 33 2PX 0.00037 0.00031 0.00004 -0.00021 0.00000 34 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 35 2PZ 0.00026 -0.00012 0.00056 -0.00093 0.00000 36 3S -0.00351 -0.00314 -0.00120 0.00053 0.00001 37 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 38 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 39 3PZ 0.00009 -0.00083 0.00062 -0.00311 0.00002 40 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 41 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 42 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 45 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 47 2S -0.00031 0.00016 -0.00025 -0.00121 0.00000 48 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 49 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 50 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 51 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 52 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 53 3PY -0.00155 -0.00146 0.00000 0.00146 -0.00003 54 3PZ -0.00379 0.00017 -0.00244 -0.00416 0.00000 55 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 58 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 62 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 63 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 64 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 65 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 66 3S 0.00182 0.00183 -0.00019 -0.01143 -0.00002 67 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 68 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 69 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 70 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 71 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 72 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 77 2S 0.00018 0.00757 0.00108 0.00221 0.00104 78 2PX 0.02070 0.00590 0.01065 0.00632 -0.00047 79 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 80 2PZ 0.00236 0.00422 0.00324 -0.00023 0.00088 81 3S -0.02558 0.00343 -0.00083 0.00154 0.00165 82 3PX 0.01244 -0.00138 0.00770 0.00454 -0.00021 83 3PY 0.00421 0.00198 0.00106 0.00073 0.00058 84 3PZ -0.00180 0.00111 0.00223 -0.00112 0.00069 85 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 86 4YY -0.00141 -0.00051 -0.00017 -0.00016 -0.00008 87 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 88 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 89 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 90 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 91 7 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 92 2S 0.00210 0.00014 0.00336 0.00004 0.00000 93 8 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 94 2S -0.01125 -0.00174 -0.01326 -0.00033 0.00022 95 9 H 1S 0.04354 0.02344 0.01319 0.00598 0.00143 96 2S 0.03185 0.02280 0.00964 0.00561 0.00190 97 10 H 1S -0.00424 -0.00169 0.00025 -0.00051 -0.00001 98 2S -0.01393 -0.00404 -0.00097 -0.00127 -0.00037 99 11 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 100 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 101 12 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 102 2S 0.00103 0.00083 0.00035 0.00211 0.00000 103 13 H 1S 0.00006 0.00002 -0.00001 0.00002 0.00000 104 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 105 14 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 106 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 107 15 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 108 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 109 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 110 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 111 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 112 3S -0.00229 -0.00420 -0.00226 -0.00046 0.00000 113 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 114 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 115 3PZ -0.00015 -0.00016 -0.00011 0.00074 0.00000 116 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 117 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 119 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 120 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 128 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 129 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 130 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 153 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 154 2PX -0.00110 -0.00251 -0.00022 -0.00006 0.00014 155 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 156 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 157 3S -0.00176 -0.01510 -0.00035 -0.00070 0.00025 158 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 159 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 160 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 161 4XX -0.00003 0.00048 0.00002 0.00004 0.00000 162 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 163 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 164 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 165 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 O 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 0.00003 0.00008 0.00001 0.00000 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 176 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 177 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 178 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 179 3PZ -0.00009 -0.00013 -0.00001 0.00011 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 0.00000 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 0.00009 -0.00024 -0.00002 -0.00035 0.00000 187 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 188 23 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 189 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00000 0.00081 13 4XY 0.00000 0.00000 0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 17 2S 0.00363 -0.00053 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00269 0.00000 0.00000 19 2PY 0.00206 -0.00117 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00270 21 3S 0.00373 -0.00103 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 23 3PY 0.00071 -0.00100 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 25 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00029 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 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00005 37 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 39 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 54 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 66 3S -0.00007 0.00019 0.00000 0.00006 0.00001 67 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 69 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 77 2S -0.00025 -0.00002 0.00072 0.00058 0.00021 78 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 79 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 80 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 81 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 82 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 83 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 84 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 85 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 86 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 94 2S -0.00018 0.00013 0.00031 0.00000 0.00008 95 9 H 1S -0.00054 -0.00053 0.00308 0.00103 0.00080 96 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 97 10 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 98 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00002 -0.00001 -0.00005 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00003 0.00000 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00006 0.00002 0.00000 0.00000 0.00000 158 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00005 -0.00001 -0.00002 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 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.01374 0.32470 18 2PX 0.00000 0.00000 0.38939 19 2PY 0.00000 0.00000 0.00000 0.42582 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35080 21 3S -0.03163 0.21602 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08860 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12213 25 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 27 4ZZ -0.00099 -0.00897 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 -0.00020 -0.00083 -0.00023 -0.00023 32 2S -0.00017 0.00482 0.01581 0.00478 0.00446 33 2PX -0.00095 0.01894 0.02887 0.01400 0.01449 34 2PY -0.00024 0.00436 0.01089 -0.00065 0.00307 35 2PZ -0.00026 0.00529 0.01437 0.00376 -0.00014 36 3S -0.00033 0.00593 0.02104 0.00302 0.00580 37 3PX -0.00109 0.01266 0.00599 0.00895 0.00775 38 3PY -0.00053 0.00510 0.00616 -0.00112 0.00173 39 3PZ -0.00028 0.00354 0.00646 0.00236 -0.00121 40 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 41 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 42 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 43 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 44 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 45 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 48 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 51 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 52 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 53 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 54 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 66 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 67 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 68 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 69 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 78 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 79 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 80 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 81 3S 0.00002 -0.00078 -0.00163 -0.00121 -0.00008 82 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 83 3PY 0.00005 -0.00124 -0.00059 0.00012 0.00033 84 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 86 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 91 7 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 92 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 93 8 H 1S -0.00206 0.03202 0.05304 0.03092 0.01364 94 2S -0.00148 0.01442 0.03444 0.01921 0.00876 95 9 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 96 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00003 0.00044 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00016 0.00002 0.00028 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 109 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 112 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 113 3PX 0.00016 -0.00108 0.00059 0.00001 0.00020 114 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 115 3PZ 0.00000 -0.00008 -0.00035 0.00001 -0.00023 116 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00002 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 154 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 155 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 158 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 159 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 160 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00012 -0.00005 0.00009 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 189 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 21 22 23 24 25 21 3S 0.27553 22 3PX 0.00000 0.07844 23 3PY 0.00000 0.00000 0.05822 24 3PZ 0.00000 0.00000 0.00000 0.14287 25 4XX -0.00029 0.00000 0.00000 0.00000 0.00099 26 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00538 0.00000 0.00000 0.00000 0.00009 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 0.00107 0.00027 -0.00026 0.00006 -0.00004 32 2S 0.00017 0.00757 0.00108 0.00221 0.00104 33 2PX 0.02070 0.00590 0.01066 0.00632 -0.00047 34 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 35 2PZ 0.00236 0.00422 0.00324 -0.00023 0.00088 36 3S -0.02558 0.00343 -0.00083 0.00154 0.00165 37 3PX 0.01244 -0.00138 0.00771 0.00454 -0.00021 38 3PY 0.00421 0.00198 0.00106 0.00073 0.00058 39 3PZ -0.00180 0.00111 0.00223 -0.00111 0.00069 40 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 41 4YY -0.00141 -0.00051 -0.00017 -0.00016 -0.00008 42 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 43 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 44 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 45 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 46 4 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 47 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 48 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 49 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 50 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 51 3S 0.00182 0.00183 -0.00019 -0.01143 -0.00002 52 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 53 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 54 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 55 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 56 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 57 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 62 2S -0.00031 0.00016 -0.00025 -0.00121 0.00000 63 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 64 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 65 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 66 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 67 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 68 3PY -0.00155 -0.00146 0.00000 0.00146 -0.00003 69 3PZ -0.00379 0.00017 -0.00244 -0.00416 0.00000 70 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 73 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 74 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 77 2S -0.00152 -0.00045 -0.00223 -0.00016 0.00000 78 2PX 0.00037 0.00031 0.00004 -0.00021 0.00000 79 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 80 2PZ 0.00026 -0.00012 0.00055 -0.00093 0.00000 81 3S -0.00351 -0.00314 -0.00120 0.00053 0.00001 82 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 83 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 84 3PZ 0.00009 -0.00083 0.00062 -0.00311 0.00002 85 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 86 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 87 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 88 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 89 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 90 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 91 7 H 1S -0.00424 -0.00169 0.00025 -0.00051 -0.00001 92 2S -0.01393 -0.00404 -0.00098 -0.00126 -0.00037 93 8 H 1S 0.04354 0.02345 0.01319 0.00598 0.00143 94 2S 0.03185 0.02281 0.00964 0.00561 0.00190 95 9 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 96 2S -0.01125 -0.00174 -0.01326 -0.00032 0.00022 97 10 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 98 2S 0.00210 0.00014 0.00336 0.00004 0.00000 99 11 H 1S 0.00006 0.00002 -0.00001 0.00002 0.00000 100 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 101 12 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 102 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 103 13 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 104 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 105 14 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 106 2S 0.00103 0.00083 0.00035 0.00211 0.00000 107 15 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 108 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 109 2PX -0.00110 -0.00251 -0.00022 -0.00006 0.00014 110 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 111 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 112 3S -0.00176 -0.01510 -0.00035 -0.00070 0.00025 113 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 114 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 115 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 116 4XX -0.00003 0.00048 0.00002 0.00004 0.00000 117 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 118 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 119 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 120 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 127 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 128 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 129 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 130 3PZ -0.00009 -0.00013 -0.00001 0.00011 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 153 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 154 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 155 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 156 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 157 3S -0.00229 -0.00420 -0.00226 -0.00046 0.00000 158 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 159 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 160 3PZ -0.00015 -0.00016 -0.00011 0.00074 0.00000 161 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 162 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 164 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 165 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 O 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 0.00001 0.00000 0.00000 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 0.00003 0.00010 0.00002 -0.00002 0.00000 177 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 178 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 179 3PZ -0.00001 0.00000 0.00000 -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 0.00003 0.00003 -0.00002 -0.00001 0.00000 187 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 188 23 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 189 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00000 0.00081 28 4XY 0.00000 0.00000 0.00146 29 4XZ 0.00000 0.00000 0.00000 0.00054 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 31 3 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 32 2S -0.00025 -0.00002 0.00073 0.00058 0.00021 33 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 34 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 35 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 36 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 37 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 38 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 39 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 40 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 41 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 42 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 51 3S -0.00007 0.00019 0.00000 0.00006 0.00001 52 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 54 3PZ -0.00009 0.00043 -0.00001 0.00020 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 69 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 79 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 81 3S 0.00006 0.00000 0.00017 0.00000 0.00005 82 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 83 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 84 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 92 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 93 8 H 1S -0.00054 -0.00053 0.00308 0.00103 0.00080 94 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 95 9 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 96 2S -0.00018 0.00013 0.00031 0.00000 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 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 -0.00002 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 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 -0.00001 -0.00001 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 -0.00006 0.00002 0.00000 0.00000 0.00000 113 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 159 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 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 0.00005 -0.00001 -0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.01117 0.30960 33 2PX 0.00000 0.00000 0.38956 34 2PY 0.00000 0.00000 0.00000 0.41078 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 36 3S -0.04060 0.24169 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09084 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 40 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00492 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 -0.00012 0.00000 -0.00013 -0.00091 47 2S -0.00013 0.00326 0.00011 0.00256 0.01933 48 2PX 0.00000 0.00007 0.00050 0.00004 0.00034 49 2PY -0.00010 0.00235 0.00006 -0.00070 0.00991 50 2PZ -0.00094 0.02108 0.00036 0.00986 0.05980 51 3S 0.00063 0.00252 0.00023 0.00562 0.02731 52 3PX 0.00000 0.00004 0.00120 0.00002 0.00025 53 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 54 3PZ -0.00064 0.01612 -0.00001 0.00566 0.02756 55 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 56 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 57 4ZZ -0.00007 0.00193 0.00004 0.00092 0.00137 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 59 4XZ 0.00000 0.00002 0.00100 0.00001 0.00003 60 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 65 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 66 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 67 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 68 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 69 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 82 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 83 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 92 2S -0.00126 0.01167 0.00006 0.06378 0.00006 93 8 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 94 2S 0.00015 -0.00190 -0.00681 0.00001 -0.00199 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00009 0.00025 0.00017 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 0.00000 0.00008 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00001 0.00014 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00006 0.00012 0.00012 103 13 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 104 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 105 14 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 106 2S 0.00016 -0.00282 -0.00273 -0.00003 -0.00481 107 15 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 108 2S -0.00015 0.00360 0.01635 0.00259 0.00619 109 2PX -0.00062 0.01281 0.02419 0.00723 0.01614 110 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 111 2PZ -0.00033 0.00688 0.01974 0.00302 0.00167 112 3S 0.00087 0.00420 0.02068 0.00534 0.00281 113 3PX 0.00004 0.00379 0.00414 0.00360 0.01038 114 3PY -0.00021 0.00122 0.00516 0.00112 0.00267 115 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 116 4XX -0.00004 0.00097 -0.00050 0.00050 0.00128 117 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 118 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 119 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 120 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 121 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00001 -0.00047 -0.00201 0.00000 0.00006 128 3PX 0.00005 -0.00162 -0.00558 -0.00006 -0.00004 129 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 130 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00030 131 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00003 0.00015 0.00002 0.00000 143 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 144 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 154 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 155 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 156 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 157 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 158 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 159 3PY 0.00006 -0.00205 -0.00146 -0.00399 -0.00028 160 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 O 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 0.00002 0.00002 0.00000 178 3PY 0.00000 0.00001 0.00000 0.00002 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 0.00008 0.00010 0.00014 0.00014 188 23 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 189 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00675 36 37 38 39 40 36 3S 0.37845 37 3PX 0.00000 0.07331 38 3PY 0.00000 0.00000 0.08219 39 3PZ 0.00000 0.00000 0.00000 0.08421 40 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 47 2S 0.00228 0.00004 0.00281 0.01502 -0.00024 48 2PX -0.00007 0.00285 -0.00002 0.00033 0.00000 49 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 50 2PZ 0.02078 0.00012 0.00296 0.02282 -0.00062 51 3S -0.01108 0.00011 0.00337 0.02168 -0.00091 52 3PX -0.00017 0.00375 -0.00002 0.00031 -0.00001 53 3PY 0.00259 0.00007 -0.00248 0.00546 -0.00019 54 3PZ -0.00021 -0.00008 -0.00064 0.00967 -0.00112 55 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 56 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 57 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 58 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 60 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 61 5 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 62 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 63 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 64 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 65 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 66 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 67 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 68 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 69 3PZ 0.00125 0.00001 0.00289 -0.00067 -0.00005 70 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 71 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 76 6 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 77 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 78 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 79 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 81 3S -0.00207 0.00000 0.00292 0.00000 -0.00003 82 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 83 3PY 0.00292 0.00000 0.01071 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 85 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 86 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 87 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 92 2S 0.02260 0.00006 0.04847 0.00004 -0.00253 93 8 H 1S -0.00267 -0.00306 -0.00001 -0.00072 0.00003 94 2S -0.00980 -0.01161 -0.00001 -0.00320 0.00022 95 9 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 96 2S 0.00125 0.00183 0.00093 0.00060 0.00001 97 10 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 98 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 99 11 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 100 2S 0.00037 -0.00009 -0.00001 0.00093 0.00000 101 12 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 102 2S 0.00020 0.00001 -0.00015 0.00105 0.00001 103 13 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 104 2S -0.00646 -0.00099 0.00010 -0.00928 0.00017 105 14 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 106 2S -0.00921 -0.00258 -0.00002 -0.00718 0.00028 107 15 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 108 2S 0.00341 0.01007 0.00253 0.00591 0.00088 109 2PX 0.01644 0.00619 0.00450 0.00982 -0.00013 110 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 111 2PZ 0.01301 0.01122 0.00284 -0.00312 0.00081 112 3S -0.01248 0.00919 0.00187 0.00082 0.00149 113 3PX -0.00510 -0.00099 0.00088 0.00591 0.00040 114 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 115 3PZ 0.00690 0.00748 0.00096 -0.00239 0.00057 116 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 117 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 118 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 119 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 120 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 121 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 122 16 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 123 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 124 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 125 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 126 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 127 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 128 3PX -0.01732 -0.01126 -0.00090 -0.00063 0.00061 129 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 130 3PZ -0.00263 -0.00075 -0.00016 0.00380 0.00002 131 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 132 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 133 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 134 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 135 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 139 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 140 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 141 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 142 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 143 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 144 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 145 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 153 2S -0.00068 -0.00073 -0.00102 -0.00034 0.00000 154 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 155 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 156 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 157 3S -0.00201 -0.00097 -0.00490 0.00077 0.00004 158 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 159 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 160 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 161 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 162 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 163 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 164 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 165 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 166 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 167 19 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 168 2S 0.00181 0.00033 0.00088 -0.00050 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 173 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 174 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 176 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 177 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 178 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 179 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 183 4XY -0.00001 0.00000 -0.00001 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 0.00007 0.00011 -0.00004 0.00008 0.00000 187 2S 0.00085 0.00083 0.00003 0.00087 0.00001 188 23 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 189 2S -0.02147 -0.00592 -0.00056 -0.01278 -0.00012 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00144 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 47 2S -0.00022 0.00203 0.00000 0.00002 0.00057 48 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 49 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 50 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 51 3S -0.00125 0.00358 0.00000 0.00002 0.00036 52 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 53 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 54 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 55 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 56 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 60 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 69 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 92 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 94 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 103 13 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 104 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 105 14 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 106 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 107 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 108 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 109 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 110 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 111 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 112 3S -0.00105 0.00022 0.00026 0.00070 0.00007 113 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 114 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 115 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 116 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 119 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 120 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 128 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 158 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 159 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 160 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00002 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 189 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.01179 0.30601 48 2PX 0.00000 0.00000 0.41276 49 2PY 0.00000 0.00000 0.00000 0.38132 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38500 51 3S -0.03454 0.23235 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09982 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10522 55 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 57 4ZZ -0.00126 -0.00293 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 C 1S 0.00000 -0.00014 0.00000 -0.00107 0.00000 62 2S -0.00014 0.00365 0.00000 0.02286 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00107 0.02286 0.00000 0.07805 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00092 66 3S 0.00015 0.00353 0.00000 0.02851 0.00000 67 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 68 3PY -0.00142 0.01970 0.00000 0.03463 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00067 70 4XX 0.00000 -0.00025 0.00000 -0.00059 0.00000 71 4YY -0.00011 0.00255 0.00000 0.00259 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00066 0.00000 73 4XY 0.00000 0.00000 0.00116 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 -0.00012 -0.00006 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00009 0.00000 -0.00029 -0.00006 80 2PZ 0.00000 -0.00005 0.00000 -0.00022 -0.00007 81 3S 0.00002 -0.00027 0.00001 -0.00105 0.00042 82 3PX 0.00000 0.00000 -0.00044 -0.00002 0.00000 83 3PY 0.00007 -0.00095 0.00000 -0.00103 0.00224 84 3PZ 0.00004 -0.00072 -0.00002 -0.00264 -0.00064 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00006 0.00001 91 7 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 92 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00007 0.00002 0.00029 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00000 0.00031 0.00005 99 11 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 100 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 101 12 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 102 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 103 13 H 1S -0.00173 0.02848 0.06041 0.01179 0.02598 104 2S -0.00073 0.01184 0.03897 0.00708 0.01698 105 14 H 1S -0.00172 0.02781 0.06908 0.01235 0.01684 106 2S -0.00049 0.00883 0.04307 0.00724 0.01083 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 109 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 112 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 113 3PX 0.00003 -0.00067 -0.00015 0.00000 -0.00257 114 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 115 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 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 0.00001 0.00000 0.00008 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 128 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 129 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 130 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 -0.00012 -0.00001 0.00003 143 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00020 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 154 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 156 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 157 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 158 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 159 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 160 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 177 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00008 0.00002 0.00001 0.00037 51 52 53 54 55 51 3S 0.30552 52 3PX 0.00000 0.08488 53 3PY 0.00000 0.00000 0.08707 54 3PZ 0.00000 0.00000 0.00000 0.09965 55 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 56 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 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 C 1S 0.00015 0.00000 -0.00142 0.00000 0.00000 62 2S 0.00353 0.00000 0.01970 0.00000 -0.00025 63 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 64 2PY 0.02851 0.00000 0.03463 0.00000 -0.00059 65 2PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 66 3S -0.00164 0.00000 0.02032 0.00000 -0.00114 67 3PX 0.00000 -0.00116 0.00000 0.00000 0.00000 68 3PY 0.02032 0.00000 0.01511 0.00000 -0.00116 69 3PZ 0.00000 0.00000 0.00000 -0.00406 0.00000 70 4XX -0.00114 0.00000 -0.00116 0.00000 0.00001 71 4YY 0.00372 0.00000 0.00191 0.00000 -0.00001 72 4ZZ -0.00103 0.00000 -0.00168 0.00000 0.00000 73 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 76 6 C 1S -0.00001 0.00000 0.00007 0.00000 0.00000 77 2S -0.00067 0.00000 -0.00183 -0.00081 0.00000 78 2PX -0.00002 -0.00022 -0.00001 0.00000 0.00000 79 2PY -0.00320 -0.00001 -0.00407 -0.00057 0.00000 80 2PZ -0.00056 0.00000 -0.00221 -0.00049 0.00000 81 3S -0.00149 0.00004 -0.00296 0.00125 0.00000 82 3PX -0.00002 -0.00155 -0.00004 0.00001 0.00000 83 3PY -0.00686 0.00001 -0.00365 0.00289 -0.00007 84 3PZ -0.00185 -0.00004 -0.00542 -0.00067 0.00007 85 4XX -0.00008 0.00000 -0.00007 -0.00005 0.00000 86 4YY 0.00026 0.00000 0.00052 0.00001 0.00000 87 4ZZ -0.00003 0.00000 -0.00031 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00019 0.00002 0.00000 91 7 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 92 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 93 8 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 94 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 97 10 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 98 2S 0.00119 0.00000 0.00300 0.00021 0.00000 99 11 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 100 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 101 12 H 1S -0.00214 -0.00074 -0.00261 -0.00025 0.00000 102 2S -0.00752 -0.00278 -0.00825 -0.00009 0.00006 103 13 H 1S 0.03145 0.03753 0.00802 0.01752 0.00213 104 2S 0.00442 0.03799 0.00728 0.01772 0.00220 105 14 H 1S 0.03413 0.04411 0.00779 0.01172 0.00317 106 2S 0.00506 0.04175 0.00616 0.01007 0.00315 107 15 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 108 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 109 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 110 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 111 2PZ -0.00211 0.00028 0.00000 -0.00447 0.00000 112 3S 0.00092 -0.00216 0.00000 0.00047 0.00002 113 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 114 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 115 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 116 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 117 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 118 4ZZ 0.00032 0.00001 0.00000 0.00099 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 123 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 124 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 125 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 126 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 127 3S -0.00140 -0.00082 -0.00003 -0.00123 0.00001 128 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 129 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 130 3PZ 0.00018 -0.00103 -0.00039 0.00209 0.00001 131 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 132 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 133 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 139 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 140 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 141 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 142 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 143 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 144 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 145 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 146 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 153 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 154 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 155 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 156 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 157 3S -0.00483 0.00013 -0.00036 -0.00483 0.00003 158 3PX -0.00048 -0.00007 -0.00069 -0.00011 0.00001 159 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 160 3PZ -0.00192 0.00011 -0.00021 -0.00141 0.00003 161 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 162 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 163 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 165 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 166 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 167 19 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 168 2S -0.00135 0.00044 -0.00008 -0.00003 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00004 0.00006 0.00001 0.00003 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00001 0.00001 0.00000 173 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 174 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 175 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 176 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 177 3PX 0.00043 -0.00002 -0.00031 0.00014 0.00000 178 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 179 3PZ 0.00010 0.00021 -0.00014 -0.00010 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 0.00013 0.00002 0.00000 -0.00004 0.00000 188 23 H 1S 0.00006 -0.00002 0.00001 0.00029 0.00000 189 2S 0.00127 -0.00003 0.00007 0.00398 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00010 0.00093 58 4XY 0.00000 0.00000 0.00093 59 4XZ 0.00000 0.00000 0.00000 0.00129 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00255 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00116 0.00000 0.00000 64 2PY 0.00259 -0.00066 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 3S 0.00372 -0.00103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 68 3PY 0.00191 -0.00168 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00003 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 81 3S 0.00001 0.00001 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00003 0.00011 0.00000 0.00000 0.00004 84 3PZ -0.00002 -0.00003 0.00000 0.00000 0.00012 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 92 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 100 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 101 12 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 102 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 103 13 H 1S -0.00083 -0.00027 0.00137 0.00277 0.00066 104 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 105 14 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 106 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 112 3S -0.00007 0.00013 0.00000 0.00011 0.00000 113 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 115 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 158 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 159 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 160 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00000 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.01179 0.30601 63 2PX 0.00000 0.00000 0.41276 64 2PY 0.00000 0.00000 0.00000 0.38131 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38501 66 3S -0.03454 0.23235 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10522 70 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 72 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00013 0.00000 -0.00010 -0.00094 77 2S -0.00012 0.00326 0.00007 0.00236 0.02108 78 2PX 0.00000 0.00011 0.00050 0.00006 0.00036 79 2PY -0.00013 0.00256 0.00004 -0.00070 0.00986 80 2PZ -0.00091 0.01933 0.00034 0.00992 0.05980 81 3S -0.00007 0.00228 -0.00007 0.00181 0.02078 82 3PX -0.00001 0.00004 0.00285 0.00004 0.00012 83 3PY -0.00035 0.00281 -0.00002 -0.00164 0.00296 84 3PZ -0.00113 0.01502 0.00033 0.00727 0.02281 85 4XX 0.00000 -0.00024 0.00000 -0.00002 -0.00062 86 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00029 87 4ZZ -0.00008 0.00203 0.00004 0.00101 0.00094 88 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00002 0.00103 0.00001 0.00003 90 4YZ -0.00003 0.00057 0.00001 0.00017 0.00132 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00000 0.00031 0.00005 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00007 0.00002 0.00029 97 10 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 98 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 99 11 H 1S -0.00173 0.02848 0.06041 0.01179 0.02598 100 2S -0.00073 0.01184 0.03896 0.00708 0.01698 101 12 H 1S -0.00172 0.02781 0.06909 0.01234 0.01685 102 2S -0.00049 0.00883 0.04307 0.00724 0.01083 103 13 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 104 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 105 14 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 106 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 112 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 113 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 114 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 115 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 129 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 130 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 -0.00012 -0.00001 0.00003 143 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00020 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 154 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 155 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 156 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 157 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 158 3PX 0.00003 -0.00067 -0.00015 0.00000 -0.00257 159 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 160 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 161 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00003 -0.00009 0.00000 -0.00013 177 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 178 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 179 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 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 0.00008 0.00002 0.00001 0.00037 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 66 67 68 69 70 66 3S 0.30553 67 3PX 0.00000 0.08489 68 3PY 0.00000 0.00000 0.08707 69 3PZ 0.00000 0.00000 0.00000 0.09965 70 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 71 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00063 0.00000 -0.00022 -0.00064 0.00000 77 2S 0.00252 0.00004 0.00198 0.01612 -0.00023 78 2PX 0.00023 0.00120 0.00009 -0.00001 0.00000 79 2PY 0.00562 0.00002 0.00006 0.00566 -0.00003 80 2PZ 0.02731 0.00025 0.00641 0.02755 -0.00056 81 3S -0.01108 -0.00017 0.00259 -0.00021 -0.00091 82 3PX 0.00011 0.00375 0.00007 -0.00008 -0.00001 83 3PY 0.00337 -0.00002 -0.00248 -0.00064 0.00001 84 3PZ 0.02167 0.00031 0.00546 0.00967 -0.00106 85 4XX -0.00091 -0.00001 -0.00019 -0.00112 0.00001 86 4YY -0.00125 0.00000 -0.00023 -0.00073 0.00000 87 4ZZ 0.00358 0.00002 0.00076 0.00106 0.00001 88 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00002 0.00068 0.00000 0.00001 0.00000 90 4YZ 0.00036 0.00000 0.00022 0.00026 -0.00002 91 7 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 92 2S 0.00119 0.00000 0.00300 0.00021 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 95 9 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 96 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 97 10 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 98 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 99 11 H 1S 0.03145 0.03753 0.00802 0.01752 0.00213 100 2S 0.00442 0.03799 0.00728 0.01772 0.00219 101 12 H 1S 0.03413 0.04411 0.00778 0.01172 0.00317 102 2S 0.00506 0.04176 0.00616 0.01007 0.00315 103 13 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 104 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 105 14 H 1S -0.00214 -0.00074 -0.00261 -0.00025 0.00000 106 2S -0.00752 -0.00278 -0.00825 -0.00009 0.00006 107 15 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 108 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 109 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 110 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 111 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 112 3S -0.00483 0.00013 -0.00036 -0.00483 0.00003 113 3PX -0.00048 -0.00007 -0.00069 -0.00012 0.00001 114 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 115 3PZ -0.00193 0.00011 -0.00022 -0.00141 0.00003 116 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 117 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 118 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 121 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00001 0.00001 0.00000 124 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 125 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 126 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 127 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 128 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 129 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 130 3PZ 0.00010 0.00021 -0.00014 -0.00010 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 139 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 140 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 141 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 142 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 143 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 144 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 145 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 146 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 153 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 154 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 155 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 156 2PZ -0.00211 0.00028 0.00000 -0.00447 0.00000 157 3S 0.00093 -0.00216 0.00000 0.00047 0.00002 158 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 159 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 160 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 161 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 162 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 163 4ZZ 0.00032 0.00001 0.00000 0.00099 0.00000 164 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 167 19 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 168 2S -0.00135 0.00044 -0.00008 -0.00003 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00004 0.00006 0.00001 0.00003 0.00000 171 21 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 172 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 173 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 174 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 175 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 176 3S -0.00140 -0.00082 -0.00003 -0.00123 0.00001 177 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 178 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 179 3PZ 0.00018 -0.00103 -0.00039 0.00209 0.00001 180 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 181 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 182 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 186 22 H 1S 0.00007 -0.00002 0.00001 0.00029 0.00000 187 2S 0.00128 -0.00003 0.00007 0.00399 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00013 0.00002 0.00000 -0.00004 0.00000 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00010 0.00093 73 4XY 0.00000 0.00000 0.00093 74 4XZ 0.00000 0.00000 0.00000 0.00129 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 76 6 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 77 2S -0.00017 0.00193 0.00000 0.00002 0.00061 78 2PX 0.00000 0.00004 0.00005 0.00100 0.00001 79 2PY -0.00001 0.00092 0.00000 0.00001 0.00016 80 2PZ -0.00042 0.00137 0.00001 0.00003 0.00121 81 3S -0.00036 0.00262 0.00000 0.00001 0.00026 82 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 83 3PY -0.00029 0.00048 0.00000 0.00000 0.00033 84 3PZ -0.00064 0.00096 0.00000 0.00001 0.00022 85 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 86 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 -0.00001 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 97 10 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 98 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 99 11 H 1S -0.00083 -0.00027 0.00137 0.00277 0.00066 100 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 101 12 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 102 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 103 13 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 104 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 105 14 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 106 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 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 -0.00004 -0.00001 -0.00001 0.00001 113 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 114 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 115 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 157 3S -0.00007 0.00013 0.00000 0.00011 0.00000 158 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 159 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 160 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 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 -0.00001 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 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.01117 0.30960 78 2PX 0.00000 0.00000 0.38957 79 2PY 0.00000 0.00000 0.00000 0.41079 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 81 3S -0.04060 0.24168 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09084 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 85 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 86 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00000 0.00008 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00025 0.00017 0.00008 95 9 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 96 2S 0.00015 -0.00190 -0.00681 0.00001 -0.00199 97 10 H 1S -0.00180 0.02859 0.00005 0.09913 0.00004 98 2S -0.00126 0.01167 0.00006 0.06378 0.00006 99 11 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 100 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 101 12 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 102 2S 0.00016 -0.00282 -0.00273 -0.00003 -0.00481 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00009 0.00001 0.00014 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00006 0.00012 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 109 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 110 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 111 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 112 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 113 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 114 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 115 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00003 0.00015 0.00002 0.00000 143 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 144 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 153 2S -0.00015 0.00361 0.01636 0.00259 0.00619 154 2PX -0.00062 0.01282 0.02419 0.00723 0.01615 155 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 156 2PZ -0.00033 0.00689 0.01975 0.00302 0.00167 157 3S 0.00087 0.00420 0.02068 0.00534 0.00281 158 3PX 0.00004 0.00379 0.00413 0.00359 0.01038 159 3PY -0.00021 0.00122 0.00515 0.00112 0.00267 160 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 161 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 162 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 163 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 164 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 165 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 166 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 173 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S 0.00001 -0.00047 -0.00201 0.00000 0.00006 177 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 178 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 179 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 180 4XX 0.00000 0.00001 0.00009 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 0.00001 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 -0.00015 -0.00022 0.00000 -0.00042 187 2S 0.00021 -0.00279 -0.00303 -0.00001 -0.00676 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00008 0.00010 0.00014 0.00014 81 82 83 84 85 81 3S 0.37845 82 3PX 0.00000 0.07330 83 3PY 0.00000 0.00000 0.08219 84 3PZ 0.00000 0.00000 0.00000 0.08421 85 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 86 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 87 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 92 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 93 8 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 94 2S 0.00125 0.00184 0.00093 0.00060 0.00001 95 9 H 1S -0.00267 -0.00306 -0.00001 -0.00072 0.00003 96 2S -0.00980 -0.01161 -0.00001 -0.00320 0.00022 97 10 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 98 2S 0.02261 0.00006 0.04847 0.00004 -0.00253 99 11 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 100 2S -0.00646 -0.00099 0.00010 -0.00928 0.00017 101 12 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 102 2S -0.00921 -0.00258 -0.00002 -0.00718 0.00028 103 13 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 104 2S 0.00037 -0.00009 -0.00001 0.00093 0.00000 105 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 106 2S 0.00020 0.00001 -0.00015 0.00105 0.00001 107 15 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 108 2S -0.00068 -0.00073 -0.00102 -0.00034 0.00000 109 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 110 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 111 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 112 3S -0.00201 -0.00097 -0.00490 0.00077 0.00004 113 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 114 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 115 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 116 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 117 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 118 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 119 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 120 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 121 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 124 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 125 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 127 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 128 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 129 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 130 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 134 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 139 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 140 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 141 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 142 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 143 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 144 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 145 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 153 2S 0.00341 0.01007 0.00253 0.00591 0.00088 154 2PX 0.01644 0.00619 0.00450 0.00982 -0.00013 155 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 156 2PZ 0.01301 0.01122 0.00284 -0.00312 0.00082 157 3S -0.01249 0.00918 0.00187 0.00082 0.00149 158 3PX -0.00511 -0.00099 0.00088 0.00591 0.00040 159 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 160 3PZ 0.00690 0.00748 0.00096 -0.00239 0.00057 161 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 162 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 163 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 164 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 165 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 166 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 167 19 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 168 2S 0.00181 0.00033 0.00088 -0.00050 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 171 21 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 172 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 173 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 174 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 175 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 176 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 177 3PX -0.01732 -0.01126 -0.00090 -0.00063 0.00061 178 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 179 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 180 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 181 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 182 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 183 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 184 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S -0.00494 -0.00206 -0.00019 -0.00281 0.00000 187 2S -0.02148 -0.00592 -0.00056 -0.01278 -0.00012 188 23 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 189 2S 0.00085 0.00083 0.00003 0.00087 0.00001 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00024 0.00144 88 4XY 0.00000 0.00000 0.00068 89 4XZ 0.00000 0.00000 0.00000 0.00116 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 96 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 97 10 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 98 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 100 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 101 12 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 102 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 113 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 114 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 115 3PZ 0.00000 -0.00002 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 153 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 154 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 155 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 156 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 157 3S -0.00105 0.00022 0.00026 0.00070 0.00007 158 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 159 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 160 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 161 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 162 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 163 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 164 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 165 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 166 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00000 -0.00001 0.00000 177 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 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 0.00006 0.00000 0.00004 0.00000 187 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21819 92 2S 0.11516 0.16159 93 8 H 1S -0.00001 -0.00074 0.21538 94 2S -0.00087 -0.00427 0.11173 0.15412 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21538 96 2S 0.00000 -0.00013 -0.00081 -0.00496 0.11173 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00013 -0.00074 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00000 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00013 0.00000 0.00002 0.00000 103 13 H 1S -0.00001 -0.00037 0.00000 0.00002 0.00000 104 2S -0.00044 -0.00157 0.00003 0.00044 0.00000 105 14 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 106 2S -0.00033 -0.00059 0.00000 -0.00018 0.00000 107 15 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 108 2S -0.00011 -0.00200 0.00000 0.00009 0.00000 109 2PX -0.00021 -0.00249 0.00000 0.00030 0.00000 110 2PY -0.00026 -0.00462 0.00000 0.00002 0.00000 111 2PZ -0.00003 -0.00064 0.00000 -0.00001 0.00000 112 3S -0.00299 -0.01124 0.00008 0.00123 0.00000 113 3PX -0.00212 -0.00503 0.00003 0.00057 0.00001 114 3PY -0.00012 -0.00321 0.00001 0.00014 0.00000 115 3PZ -0.00057 -0.00202 -0.00002 -0.00018 0.00000 116 4XX 0.00000 -0.00021 0.00000 -0.00003 0.00000 117 4YY 0.00005 0.00077 0.00000 0.00000 0.00000 118 4ZZ -0.00001 -0.00024 0.00000 0.00001 0.00000 119 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 123 2S 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00134 0.00000 -0.00001 0.00000 128 3PX -0.00012 -0.00106 0.00000 -0.00004 0.00000 129 3PY -0.00003 0.00072 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00016 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00007 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00035 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 157 3S 0.00009 0.00159 0.00000 -0.00015 0.00008 158 3PX 0.00000 0.00001 0.00001 0.00010 0.00003 159 3PY 0.00023 0.00306 0.00000 0.00004 0.00001 160 3PZ 0.00000 0.00006 0.00000 0.00001 -0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00007 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00004 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 -0.00016 0.00000 0.00001 0.00002 188 23 H 1S -0.00001 -0.00072 0.00000 0.00001 0.00000 189 2S -0.00067 -0.00359 0.00002 0.00031 0.00000 96 97 98 99 100 96 2S 0.15412 97 10 H 1S -0.00087 0.21819 98 2S -0.00427 0.11516 0.16160 99 11 H 1S 0.00002 -0.00001 -0.00037 0.21534 100 2S 0.00044 -0.00044 -0.00157 0.11191 0.15202 101 12 H 1S 0.00000 -0.00001 -0.00028 -0.00050 -0.00736 102 2S -0.00018 -0.00033 -0.00059 -0.00745 -0.02042 103 13 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00165 104 2S 0.00000 0.00000 -0.00014 -0.00165 -0.00732 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00036 106 2S 0.00002 0.00000 -0.00013 0.00035 0.00346 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00007 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00035 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 112 3S -0.00015 0.00009 0.00159 0.00000 0.00012 113 3PX 0.00010 0.00000 0.00001 0.00000 -0.00009 114 3PY 0.00004 0.00023 0.00306 0.00001 0.00012 115 3PZ 0.00001 0.00000 0.00006 0.00000 0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 129 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00016 0.00000 0.00002 143 3PX 0.00000 0.00000 -0.00012 0.00000 -0.00002 144 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 145 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00014 0.00000 0.00000 153 2S 0.00009 -0.00011 -0.00200 0.00000 0.00010 154 2PX 0.00030 -0.00021 -0.00249 0.00000 0.00015 155 2PY 0.00002 -0.00026 -0.00462 0.00000 0.00001 156 2PZ -0.00001 -0.00003 -0.00064 0.00000 0.00023 157 3S 0.00123 -0.00299 -0.01125 0.00005 0.00092 158 3PX 0.00057 -0.00212 -0.00503 0.00014 0.00151 159 3PY 0.00014 -0.00012 -0.00321 0.00002 0.00019 160 3PZ -0.00018 -0.00057 -0.00202 0.00006 0.00115 161 4XX -0.00003 0.00000 -0.00021 0.00000 0.00000 162 4YY 0.00000 0.00005 0.00077 0.00000 0.00000 163 4ZZ 0.00001 -0.00001 -0.00024 0.00000 -0.00002 164 4XY 0.00000 0.00004 0.00010 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 166 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00007 0.00000 0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 0.00013 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00001 0.00134 0.00000 0.00004 177 3PX -0.00004 -0.00012 -0.00106 0.00000 0.00006 178 3PY 0.00000 -0.00003 0.00072 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00005 180 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00072 0.00000 0.00000 187 2S 0.00031 -0.00067 -0.00359 0.00000 -0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 -0.00016 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21467 102 2S 0.10883 0.15506 103 13 H 1S 0.00000 0.00035 0.21534 104 2S 0.00036 0.00346 0.11191 0.15202 105 14 H 1S -0.00003 -0.00143 -0.00050 -0.00736 0.21467 106 2S -0.00143 -0.00711 -0.00745 -0.02042 0.10883 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00007 0.00000 0.00010 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00015 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00008 0.00000 0.00023 -0.00001 112 3S 0.00007 0.00150 0.00005 0.00092 -0.00044 113 3PX 0.00001 0.00005 0.00014 0.00151 -0.00004 114 3PY -0.00004 -0.00011 0.00002 0.00019 -0.00005 115 3PZ 0.00006 0.00083 0.00006 0.00115 -0.00083 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 -0.00002 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00004 0.00000 0.00004 0.00000 128 3PX 0.00000 -0.00023 0.00000 0.00006 0.00003 129 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00023 0.00000 0.00005 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 140 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00011 -0.00070 0.00000 0.00002 -0.00011 143 3PX 0.00012 0.00040 0.00000 -0.00002 0.00012 144 3PY 0.00003 0.00043 0.00000 -0.00001 0.00003 145 3PZ -0.00026 -0.00021 0.00000 0.00002 -0.00026 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00032 0.00000 0.00000 0.00000 154 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 155 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 156 2PZ -0.00001 -0.00110 0.00000 0.00000 0.00000 157 3S -0.00044 -0.00287 0.00000 0.00012 0.00007 158 3PX -0.00004 -0.00003 0.00000 -0.00009 0.00001 159 3PY -0.00004 -0.00005 0.00001 0.00012 -0.00004 160 3PZ -0.00083 -0.00409 0.00000 0.00004 0.00006 161 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 168 2S 0.00037 -0.00004 0.00000 0.00002 0.00037 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00011 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 0.00011 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00027 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00087 0.00000 0.00000 0.00000 176 3S 0.00000 0.00142 0.00000 0.00000 0.00000 177 3PX 0.00003 0.00203 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 179 3PZ -0.00016 0.00484 0.00000 -0.00001 0.00000 180 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00006 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 0.00003 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00000 0.00024 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00004 0.00000 -0.00015 0.00000 106 107 108 109 110 106 2S 0.15506 107 15 C 1S 0.00001 2.05238 108 2S -0.00032 -0.01288 0.32844 109 2PX -0.00003 0.00000 0.00000 0.33721 110 2PY -0.00004 0.00000 0.00000 0.00000 0.40982 111 2PZ -0.00110 0.00000 0.00000 0.00000 0.00000 112 3S -0.00287 -0.03564 0.23202 0.00000 0.00000 113 3PX -0.00003 0.00000 0.00000 0.05923 0.00000 114 3PY -0.00005 0.00000 0.00000 0.00000 0.09450 115 3PZ -0.00409 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00003 -0.00108 -0.00526 0.00000 0.00000 117 4YY 0.00002 -0.00115 -0.00445 0.00000 0.00000 118 4ZZ 0.00005 -0.00131 -0.00082 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00001 0.00000 -0.00004 -0.00050 -0.00003 123 2S 0.00011 -0.00001 0.00071 0.00952 0.00083 124 2PX 0.00027 -0.00022 0.01198 0.03582 0.00495 125 2PY 0.00001 -0.00002 0.00128 0.00482 -0.00023 126 2PZ 0.00087 -0.00004 0.00225 0.00951 0.00073 127 3S 0.00142 0.00084 -0.00726 0.01393 -0.00199 128 3PX 0.00203 -0.00232 0.02363 0.03350 0.00693 129 3PY 0.00004 -0.00045 0.00404 0.00872 -0.00310 130 3PZ 0.00484 -0.00034 0.00390 0.00960 0.00100 131 4XX -0.00002 -0.00015 0.00220 0.00035 0.00087 132 4YY -0.00006 0.00000 -0.00001 0.00048 0.00000 133 4ZZ 0.00003 0.00000 -0.00019 -0.00037 0.00016 134 4XY 0.00000 -0.00006 0.00068 0.00142 0.00044 135 4XZ 0.00003 -0.00007 0.00072 0.00072 0.00012 136 4YZ 0.00000 -0.00001 0.00011 0.00036 0.00013 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00010 0.00000 -0.00011 -0.00023 -0.00018 139 2PX -0.00007 0.00000 -0.00035 -0.00058 -0.00018 140 2PY -0.00007 0.00000 -0.00003 -0.00038 0.00001 141 2PZ 0.00000 0.00000 -0.00012 -0.00031 -0.00012 142 3S -0.00070 0.00008 -0.00085 -0.00195 -0.00146 143 3PX 0.00040 0.00022 -0.00252 -0.00142 -0.00119 144 3PY 0.00043 0.00002 -0.00026 -0.00219 0.00000 145 3PZ -0.00021 0.00007 -0.00085 -0.00184 -0.00068 146 4XX 0.00001 0.00000 0.00004 0.00016 -0.00001 147 4YY 0.00001 0.00000 -0.00001 -0.00007 0.00000 148 4ZZ -0.00002 0.00000 0.00001 0.00003 -0.00001 149 4XY 0.00001 0.00000 0.00001 0.00004 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00005 0.00000 151 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00107 153 2S 0.00007 -0.00015 0.00382 0.00000 0.02316 154 2PX 0.00001 0.00000 0.00000 0.00168 0.00000 155 2PY 0.00000 -0.00107 0.02316 0.00000 0.08373 156 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 157 3S 0.00150 0.00065 0.00394 0.00000 0.02972 158 3PX 0.00005 0.00000 0.00000 0.00264 0.00000 159 3PY -0.00011 -0.00047 0.01326 0.00000 0.03164 160 3PZ 0.00083 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 -0.00031 0.00000 -0.00104 162 4YY 0.00000 -0.00012 0.00293 0.00000 0.00392 163 4ZZ 0.00000 0.00000 -0.00026 0.00000 -0.00070 164 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 168 2S -0.00004 0.00000 0.00003 0.00003 0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00011 0.00000 0.00014 0.00056 0.00001 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 173 2PX -0.00001 0.00000 -0.00002 0.00002 -0.00012 174 2PY 0.00001 0.00000 -0.00008 -0.00007 -0.00024 175 2PZ -0.00002 0.00000 0.00000 0.00000 -0.00004 176 3S -0.00004 -0.00001 -0.00031 -0.00071 0.00113 177 3PX -0.00023 0.00002 -0.00058 0.00017 -0.00194 178 3PY 0.00013 0.00008 -0.00244 -0.00113 -0.00399 179 3PZ -0.00023 0.00000 -0.00008 0.00008 -0.00067 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 181 4YY 0.00000 0.00000 -0.00001 -0.00001 -0.00005 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 186 22 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 187 2S -0.00004 0.00014 -0.00213 0.00001 -0.00507 188 23 H 1S 0.00001 -0.00188 0.03137 -0.00004 0.01478 189 2S 0.00024 -0.00117 0.01372 -0.00013 0.00934 111 112 113 114 115 111 2PZ 0.41112 112 3S 0.00000 0.33645 113 3PX 0.00000 0.00000 0.05438 114 3PY 0.00000 0.00000 0.00000 0.08237 115 3PZ 0.08800 0.00000 0.00000 0.00000 0.06707 116 4XX 0.00000 -0.00728 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00188 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 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 123 2S 0.00248 -0.02195 -0.00332 0.00169 -0.00346 124 2PX 0.01073 0.00933 0.00267 0.00105 0.00505 125 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 126 2PZ -0.00026 -0.00025 0.01050 0.00037 0.00097 127 3S 0.00462 -0.07269 -0.01065 0.00050 -0.00773 128 3PX 0.01185 0.01576 0.00079 0.00150 0.00683 129 3PY 0.00187 0.00619 0.00118 0.00980 0.00074 130 3PZ -0.00449 -0.00249 0.01735 0.00066 0.00200 131 4XX 0.00121 0.00259 -0.00030 0.00041 0.00069 132 4YY 0.00009 0.00056 0.00049 -0.00013 0.00018 133 4ZZ -0.00005 0.00020 0.00030 0.00018 -0.00030 134 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 135 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 136 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 137 17 C 1S 0.00000 0.00006 0.00010 0.00008 0.00003 138 2S -0.00009 -0.00079 -0.00101 -0.00133 -0.00001 139 2PX -0.00028 -0.00310 -0.00169 -0.00048 -0.00113 140 2PY -0.00018 0.00049 -0.00245 -0.00059 -0.00060 141 2PZ -0.00002 -0.00109 -0.00199 -0.00024 0.00005 142 3S -0.00091 -0.00031 -0.00131 -0.00330 -0.00036 143 3PX -0.00137 -0.00578 -0.00170 -0.00121 -0.00135 144 3PY -0.00118 0.00063 -0.00281 -0.00003 -0.00092 145 3PZ 0.00002 -0.00226 -0.00046 -0.00088 0.00000 146 4XX 0.00008 0.00032 0.00016 0.00000 0.00046 147 4YY -0.00002 -0.00017 -0.00069 0.00007 -0.00018 148 4ZZ 0.00000 -0.00001 0.00071 -0.00007 -0.00007 149 4XY 0.00001 0.00004 -0.00011 -0.00005 -0.00001 150 4XZ 0.00001 -0.00008 0.00006 0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 152 18 C 1S 0.00000 0.00065 0.00000 -0.00047 0.00000 153 2S 0.00000 0.00394 0.00000 0.01326 0.00000 154 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 155 2PY 0.00000 0.02972 0.00000 0.03164 0.00000 156 2PZ 0.00045 0.00000 0.00000 0.00000 0.00312 157 3S 0.00000 -0.01837 0.00000 0.00660 0.00000 158 3PX 0.00000 0.00000 0.00247 0.00000 0.00000 159 3PY 0.00000 0.00660 0.00000 0.00973 0.00000 160 3PZ 0.00312 0.00000 0.00000 0.00000 0.00520 161 4XX 0.00000 -0.00121 0.00000 -0.00223 0.00000 162 4YY 0.00000 0.00447 0.00000 0.00300 0.00000 163 4ZZ 0.00000 -0.00157 0.00000 -0.00148 0.00000 164 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00112 0.00000 0.00000 0.00000 0.00054 167 19 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 168 2S 0.00023 -0.00019 0.00315 -0.00016 -0.00128 169 20 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 170 2S 0.00006 0.00115 -0.00004 0.00013 0.00058 171 21 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 172 2S -0.00001 0.00145 -0.00034 0.00109 0.00012 173 2PX 0.00000 -0.00038 0.00013 -0.00129 0.00027 174 2PY -0.00001 -0.00317 0.00077 -0.00424 0.00020 175 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 176 3S -0.00045 0.00871 -0.00298 0.01037 -0.00055 177 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00074 178 3PY -0.00031 -0.01434 0.00220 -0.01190 0.00056 179 3PZ -0.00009 -0.00048 0.00053 -0.00151 0.00032 180 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 181 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 182 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 183 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 186 22 H 1S -0.00011 -0.00322 0.00000 -0.00290 -0.00031 187 2S -0.00152 -0.01201 0.00004 -0.00789 -0.00144 188 23 H 1S 0.08604 0.04159 0.00017 0.00689 0.04363 189 2S 0.05350 0.02398 0.00009 0.00670 0.03917 116 117 118 119 120 116 4XX 0.00336 117 4YY -0.00031 0.00183 118 4ZZ -0.00046 -0.00012 0.00221 119 4XY 0.00000 0.00000 0.00000 0.00129 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 123 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 124 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 125 2PY 0.00101 0.00014 0.00000 0.00059 0.00034 126 2PZ 0.00335 -0.00012 0.00008 0.00031 -0.00006 127 3S 0.00414 0.00024 -0.00130 0.00098 0.00102 128 3PX 0.00027 -0.00193 0.00141 0.00033 0.00169 129 3PY 0.00164 -0.00035 -0.00006 0.00124 0.00027 130 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00094 131 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 132 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 133 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 134 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 135 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 136 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 139 2PX 0.00006 -0.00002 0.00003 0.00006 0.00003 140 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 141 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 142 3S -0.00017 -0.00014 0.00021 0.00010 -0.00007 143 3PX 0.00001 -0.00021 0.00035 0.00009 0.00006 144 3PY -0.00032 0.00002 0.00018 -0.00004 -0.00004 145 3PZ 0.00027 -0.00009 -0.00005 0.00006 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 153 2S -0.00031 0.00293 -0.00026 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 155 2PY -0.00104 0.00392 -0.00070 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00121 0.00447 -0.00157 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 159 3PY -0.00223 0.00300 -0.00148 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 162 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 163 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00005 0.00000 0.00001 0.00000 0.00002 171 21 O 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 0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00008 0.00008 0.00005 -0.00005 -0.00001 177 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 178 3PY -0.00011 0.00013 0.00004 0.00010 -0.00001 179 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 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 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 188 23 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 189 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 121 122 123 124 125 121 4YZ 0.00104 122 16 O 1S -0.00001 2.07574 123 2S 0.00015 -0.04131 0.49705 124 2PX 0.00032 0.00000 0.00000 0.60703 125 2PY 0.00013 0.00000 0.00000 0.00000 0.66113 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00025 -0.04182 0.45748 0.00000 0.00000 128 3PX 0.00018 0.00000 0.00000 0.18552 0.00000 129 3PY 0.00026 0.00000 0.00000 0.00000 0.21357 130 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00002 -0.00054 -0.00060 0.00000 0.00000 132 4YY 0.00001 -0.00042 -0.00479 0.00000 0.00000 133 4ZZ 0.00000 -0.00042 -0.00476 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00024 138 2S 0.00001 -0.00002 0.00039 0.00259 0.01345 139 2PX 0.00002 -0.00014 0.00283 -0.00004 0.01211 140 2PY 0.00000 -0.00046 0.00899 0.01024 0.02440 141 2PZ 0.00000 -0.00011 0.00220 0.00212 0.01046 142 3S 0.00003 0.00105 -0.01586 0.00154 0.01018 143 3PX 0.00004 0.00014 -0.00152 -0.00045 0.00463 144 3PY -0.00002 -0.00018 0.00078 0.00414 0.00047 145 3PZ 0.00000 0.00006 -0.00073 0.00204 0.00382 146 4XX 0.00000 0.00001 -0.00034 0.00002 0.00012 147 4YY 0.00000 -0.00009 0.00211 0.00158 -0.00054 148 4ZZ 0.00000 0.00001 -0.00022 0.00019 -0.00003 149 4XY 0.00000 -0.00005 0.00104 -0.00009 0.00250 150 4XZ 0.00000 -0.00001 0.00021 0.00000 0.00095 151 4YZ 0.00000 -0.00006 0.00117 0.00135 0.00244 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 -0.00002 -0.00008 154 2PX 0.00000 0.00000 -0.00003 0.00002 -0.00007 155 2PY 0.00000 0.00000 -0.00003 -0.00012 -0.00024 156 2PZ 0.00112 0.00000 -0.00001 0.00000 -0.00001 157 3S 0.00000 -0.00009 0.00145 -0.00038 -0.00317 158 3PX 0.00000 0.00003 -0.00034 0.00013 0.00077 159 3PY 0.00000 -0.00010 0.00109 -0.00129 -0.00424 160 3PZ 0.00054 -0.00001 0.00012 0.00027 0.00020 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00004 0.00002 -0.00003 168 2S 0.00000 0.00003 -0.00040 0.00081 -0.00088 169 20 H 1S 0.00000 0.00000 -0.00007 -0.00022 -0.00004 170 2S 0.00000 0.00008 -0.00145 -0.00474 -0.00110 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00010 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 0.00041 0.00000 -0.00125 177 3PX 0.00003 0.00000 0.00000 -0.00014 0.00000 178 3PY 0.00002 0.00003 -0.00073 0.00000 -0.00639 179 3PZ -0.00002 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 0.00002 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 0.00006 0.00000 0.00000 0.00000 0.00000 187 2S 0.00028 0.00000 0.00004 0.00008 0.00015 188 23 H 1S 0.00214 0.00000 -0.00007 0.00000 0.00000 189 2S 0.00042 0.00014 -0.00204 0.00031 -0.00001 126 127 128 129 130 126 2PZ 0.76255 127 3S 0.00000 0.78384 128 3PX 0.00000 0.00000 0.23654 129 3PY 0.00000 0.00000 0.00000 0.27757 130 3PZ 0.25778 0.00000 0.00000 0.00000 0.35366 131 4XX 0.00000 -0.00173 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01357 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00710 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00005 0.00091 -0.00028 -0.00313 -0.00035 138 2S 0.00249 -0.01551 0.00286 0.03081 0.00341 139 2PX 0.00215 0.00293 -0.00335 0.01540 0.00144 140 2PY 0.01041 0.00816 0.00873 0.01975 0.01180 141 2PZ -0.00028 0.00283 0.00126 0.01411 -0.00476 142 3S 0.00185 -0.06249 0.00081 0.02257 0.00197 143 3PX 0.00169 -0.00477 -0.00078 0.00707 0.00227 144 3PY 0.00577 -0.00293 0.00438 -0.00002 0.00905 145 3PZ 0.00340 -0.00344 0.00311 0.00610 0.00950 146 4XX 0.00033 -0.00174 -0.00106 0.00064 0.00130 147 4YY 0.00172 0.00644 0.00193 -0.00101 0.00255 148 4ZZ 0.00011 -0.00154 0.00097 0.00000 -0.00138 149 4XY 0.00143 0.00071 0.00054 0.00098 0.00093 150 4XZ -0.00001 0.00008 -0.00002 0.00059 0.00017 151 4YZ -0.00006 0.00094 0.00087 0.00099 0.00099 152 18 C 1S 0.00000 -0.00001 0.00002 0.00008 0.00000 153 2S 0.00000 -0.00031 -0.00058 -0.00244 -0.00008 154 2PX 0.00000 -0.00071 0.00017 -0.00113 0.00008 155 2PY -0.00004 0.00113 -0.00194 -0.00399 -0.00067 156 2PZ 0.00000 -0.00045 -0.00009 -0.00031 -0.00009 157 3S -0.00009 0.00871 -0.00187 -0.01434 -0.00048 158 3PX 0.00014 -0.00298 0.00019 0.00220 0.00053 159 3PY -0.00041 0.01037 -0.00378 -0.01191 -0.00151 160 3PZ 0.00007 -0.00055 0.00074 0.00056 0.00032 161 4XX 0.00000 -0.00008 0.00000 -0.00011 0.00002 162 4YY 0.00000 0.00008 0.00002 0.00013 0.00001 163 4ZZ 0.00000 0.00005 0.00003 0.00004 -0.00001 164 4XY 0.00000 -0.00005 0.00010 0.00010 0.00001 165 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 166 4YZ 0.00000 0.00000 0.00003 0.00002 -0.00002 167 19 H 1S -0.00027 -0.00178 0.00055 -0.00058 -0.00662 168 2S -0.00829 -0.00421 0.00395 -0.00298 -0.03304 169 20 H 1S 0.00002 -0.00193 -0.00462 -0.00032 0.00062 170 2S 0.00071 -0.00379 -0.01772 -0.00270 0.00323 171 21 O 1S 0.00000 -0.00002 0.00000 0.00003 0.00000 172 2S 0.00000 0.00041 0.00000 -0.00073 0.00000 173 2PX 0.00000 0.00000 -0.00014 0.00000 0.00000 174 2PY 0.00000 -0.00125 0.00000 -0.00639 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00716 0.00000 -0.00603 0.00000 177 3PX 0.00000 0.00000 -0.00121 0.00000 0.00000 178 3PY 0.00000 -0.00602 0.00000 -0.02573 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 180 4XX 0.00000 -0.00003 0.00000 -0.00009 0.00000 181 4YY 0.00000 -0.00032 0.00000 0.00006 0.00000 182 4ZZ 0.00000 0.00002 0.00000 -0.00001 0.00000 183 4XY 0.00000 0.00000 -0.00003 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 0.00002 186 22 H 1S 0.00000 0.00002 0.00002 0.00004 0.00000 187 2S -0.00002 0.00061 0.00058 0.00133 -0.00013 188 23 H 1S -0.00026 -0.00278 0.00091 -0.00001 -0.00535 189 2S -0.00569 -0.01120 0.00432 0.00001 -0.02172 131 132 133 134 135 131 4XX 0.00107 132 4YY -0.00009 0.00280 133 4ZZ 0.00000 -0.00002 0.00072 134 4XY 0.00000 0.00000 0.00000 0.00151 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00050 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00017 0.00000 -0.00006 -0.00001 138 2S -0.00009 0.00288 0.00001 0.00071 0.00011 139 2PX -0.00010 0.00193 0.00007 0.00005 0.00001 140 2PY -0.00047 0.00176 -0.00003 0.00022 0.00011 141 2PZ -0.00002 0.00166 -0.00004 0.00035 0.00003 142 3S 0.00009 0.00292 0.00058 0.00025 0.00002 143 3PX -0.00041 0.00090 0.00016 0.00015 0.00006 144 3PY -0.00033 0.00012 0.00041 0.00004 -0.00001 145 3PZ -0.00015 0.00081 -0.00019 0.00009 0.00002 146 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 147 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00005 148 4ZZ -0.00003 0.00001 0.00003 0.00000 0.00000 149 4XY 0.00000 0.00013 -0.00003 0.00000 0.00000 150 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 151 4YZ -0.00004 0.00017 0.00000 0.00005 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY -0.00003 -0.00005 -0.00001 0.00009 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 -0.00042 -0.00005 -0.00001 0.00000 158 3PX 0.00003 0.00008 0.00001 0.00002 0.00000 159 3PY -0.00026 -0.00055 -0.00015 0.00007 0.00000 160 3PZ 0.00005 0.00004 -0.00001 0.00003 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00001 0.00000 0.00008 0.00000 0.00002 168 2S -0.00028 -0.00010 0.00065 0.00001 0.00007 169 20 H 1S 0.00012 0.00000 -0.00001 0.00004 0.00000 170 2S 0.00088 -0.00030 -0.00025 -0.00003 0.00000 171 21 O 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 0.00002 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00003 -0.00033 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 178 3PY -0.00009 0.00006 -0.00001 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 0.00003 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 0.00001 0.00002 -0.00002 0.00000 -0.00001 188 23 H 1S 0.00002 0.00000 0.00009 0.00000 0.00009 189 2S -0.00002 0.00002 0.00063 0.00000 0.00011 136 137 138 139 140 136 4YZ 0.00134 137 17 C 1S -0.00008 2.04971 138 2S 0.00086 -0.01413 0.34151 139 2PX 0.00058 0.00000 0.00000 0.42272 140 2PY 0.00084 0.00000 0.00000 0.00000 0.29840 141 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 142 3S 0.00029 -0.02740 0.20764 0.00000 0.00000 143 3PX 0.00012 0.00000 0.00000 0.08941 0.00000 144 3PY 0.00005 0.00000 0.00000 0.00000 0.04071 145 3PZ 0.00027 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00140 0.00019 0.00000 0.00000 147 4YY 0.00010 -0.00104 -0.00719 0.00000 0.00000 148 4ZZ 0.00000 -0.00137 -0.00089 0.00000 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00011 -0.00035 -0.00003 154 2PX 0.00001 0.00000 -0.00023 -0.00058 -0.00038 155 2PY 0.00002 0.00000 -0.00018 -0.00018 0.00002 156 2PZ 0.00000 0.00000 -0.00009 -0.00028 -0.00018 157 3S 0.00001 0.00006 -0.00079 -0.00310 0.00049 158 3PX 0.00002 0.00010 -0.00101 -0.00169 -0.00245 159 3PY 0.00004 0.00008 -0.00133 -0.00048 -0.00059 160 3PZ 0.00001 0.00003 -0.00001 -0.00113 -0.00060 161 4XX 0.00000 0.00000 0.00000 0.00006 -0.00002 162 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 163 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 164 4XY 0.00000 0.00000 0.00003 0.00006 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 167 19 H 1S 0.00002 -0.00182 0.03181 0.00214 0.00000 168 2S -0.00019 -0.00088 0.01388 0.00202 0.00000 169 20 H 1S 0.00000 -0.00189 0.03363 0.09489 0.00000 170 2S 0.00001 -0.00129 0.01889 0.05553 0.00000 171 21 O 1S 0.00000 0.00000 -0.00002 -0.00014 -0.00046 172 2S 0.00000 -0.00001 0.00039 0.00283 0.00899 173 2PX 0.00000 -0.00005 0.00259 -0.00004 0.01024 174 2PY 0.00000 -0.00024 0.01345 0.01211 0.02441 175 2PZ 0.00000 -0.00005 0.00249 0.00215 0.01041 176 3S 0.00000 0.00091 -0.01551 0.00293 0.00816 177 3PX 0.00000 -0.00028 0.00286 -0.00335 0.00873 178 3PY 0.00000 -0.00313 0.03081 0.01540 0.01976 179 3PZ 0.00002 -0.00035 0.00341 0.00144 0.01180 180 4XX 0.00000 0.00000 -0.00009 -0.00010 -0.00047 181 4YY 0.00000 -0.00017 0.00288 0.00193 0.00176 182 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00003 183 4XY 0.00000 -0.00006 0.00071 0.00005 0.00022 184 4XZ 0.00000 -0.00001 0.00011 0.00001 0.00011 185 4YZ 0.00000 -0.00008 0.00086 0.00058 0.00084 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00001 0.00023 0.00023 0.00020 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 -0.00001 0.00023 0.00023 0.00020 141 142 143 144 145 141 2PZ 0.42337 142 3S 0.00000 0.22657 143 3PX 0.00000 0.00000 0.06349 144 3PY 0.00000 0.00000 0.00000 0.02926 145 3PZ 0.07762 0.00000 0.00000 0.00000 0.05828 146 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00171 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00008 0.00022 0.00002 0.00007 153 2S -0.00012 -0.00085 -0.00252 -0.00026 -0.00085 154 2PX -0.00031 -0.00195 -0.00142 -0.00219 -0.00184 155 2PY -0.00012 -0.00146 -0.00119 0.00000 -0.00069 156 2PZ -0.00002 -0.00091 -0.00137 -0.00118 0.00002 157 3S -0.00109 -0.00031 -0.00578 0.00063 -0.00227 158 3PX -0.00199 -0.00131 -0.00170 -0.00281 -0.00046 159 3PY -0.00024 -0.00330 -0.00121 -0.00003 -0.00088 160 3PZ 0.00005 -0.00036 -0.00135 -0.00092 0.00000 161 4XX 0.00002 -0.00017 0.00001 -0.00032 0.00027 162 4YY -0.00001 -0.00014 -0.00021 0.00002 -0.00009 163 4ZZ 0.00001 0.00021 0.00035 0.00018 -0.00005 164 4XY 0.00004 0.00010 0.00009 -0.00004 0.00006 165 4XZ 0.00001 -0.00007 0.00006 -0.00004 -0.00002 166 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00000 167 19 H 1S 0.09702 0.04257 0.00082 0.00000 0.04061 168 2S 0.06190 0.02631 0.00098 0.00000 0.02664 169 20 H 1S 0.00668 0.03843 0.04910 0.00000 0.00081 170 2S 0.00523 0.02308 0.04172 0.00000 0.00048 171 21 O 1S -0.00011 0.00105 0.00014 -0.00018 0.00006 172 2S 0.00220 -0.01586 -0.00152 0.00078 -0.00073 173 2PX 0.00212 0.00154 -0.00045 0.00414 0.00204 174 2PY 0.01045 0.01018 0.00463 0.00047 0.00381 175 2PZ -0.00028 0.00184 0.00168 0.00577 0.00340 176 3S 0.00283 -0.06249 -0.00477 -0.00293 -0.00344 177 3PX 0.00126 0.00081 -0.00078 0.00439 0.00311 178 3PY 0.01411 0.02257 0.00707 -0.00002 0.00609 179 3PZ -0.00476 0.00197 0.00227 0.00905 0.00950 180 4XX -0.00002 0.00009 -0.00041 -0.00033 -0.00015 181 4YY 0.00166 0.00292 0.00090 0.00012 0.00081 182 4ZZ -0.00004 0.00058 0.00016 0.00041 -0.00019 183 4XY 0.00035 0.00025 0.00015 0.00004 0.00009 184 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00002 185 4YZ 0.00006 0.00029 0.00012 0.00005 0.00027 186 22 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 187 2S 0.00030 0.00154 0.00146 0.00137 -0.00014 188 23 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 189 2S 0.00030 0.00154 0.00146 0.00137 -0.00014 146 147 148 149 150 146 4XX 0.00328 147 4YY -0.00041 0.00365 148 4ZZ -0.00054 -0.00054 0.00373 149 4XY 0.00000 0.00000 0.00000 0.00264 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 154 2PX 0.00016 -0.00007 0.00003 0.00004 0.00005 155 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00008 -0.00002 0.00000 0.00001 0.00001 157 3S 0.00032 -0.00017 -0.00001 0.00004 -0.00008 158 3PX 0.00016 -0.00069 0.00071 -0.00011 0.00006 159 3PY 0.00000 0.00007 -0.00007 -0.00005 0.00001 160 3PZ 0.00046 -0.00018 -0.00007 -0.00001 0.00000 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00135 -0.00152 0.00954 0.00000 0.00018 168 2S -0.00570 -0.00375 0.01139 0.00000 0.00000 169 20 H 1S 0.00860 -0.00138 -0.00150 0.00000 0.00097 170 2S 0.00866 -0.00237 -0.00522 0.00000 0.00019 171 21 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 172 2S -0.00034 0.00211 -0.00022 0.00104 0.00021 173 2PX 0.00002 0.00158 0.00019 -0.00009 0.00000 174 2PY 0.00012 -0.00054 -0.00003 0.00250 0.00095 175 2PZ 0.00033 0.00172 0.00011 0.00143 -0.00001 176 3S -0.00174 0.00645 -0.00154 0.00071 0.00008 177 3PX -0.00106 0.00193 0.00097 0.00054 -0.00002 178 3PY 0.00064 -0.00101 0.00000 0.00098 0.00059 179 3PZ 0.00130 0.00255 -0.00137 0.00093 0.00017 180 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 181 4YY 0.00000 -0.00007 0.00001 0.00013 0.00014 182 4ZZ -0.00004 -0.00005 0.00003 -0.00003 0.00000 183 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 184 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00010 0.00000 0.00012 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 151 152 153 154 155 151 4YZ 0.00290 152 18 C 1S 0.00000 2.05238 153 2S 0.00000 -0.01288 0.32844 154 2PX 0.00000 0.00000 0.00000 0.33722 155 2PY 0.00000 0.00000 0.00000 0.00000 0.40982 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00001 -0.03564 0.23201 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.05922 0.00000 159 3PY -0.00002 0.00000 0.00000 0.00000 0.09450 160 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00108 -0.00526 0.00000 0.00000 162 4YY 0.00000 -0.00115 -0.00445 0.00000 0.00000 163 4ZZ 0.00000 -0.00131 -0.00082 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00003 0.00003 0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00014 0.00056 0.00001 171 21 O 1S -0.00006 0.00000 -0.00004 -0.00050 -0.00003 172 2S 0.00117 -0.00001 0.00071 0.00952 0.00083 173 2PX 0.00135 -0.00022 0.01198 0.03583 0.00495 174 2PY 0.00244 -0.00002 0.00128 0.00482 -0.00023 175 2PZ -0.00006 -0.00004 0.00225 0.00951 0.00073 176 3S 0.00094 0.00084 -0.00726 0.01393 -0.00199 177 3PX 0.00087 -0.00232 0.02363 0.03350 0.00692 178 3PY 0.00099 -0.00045 0.00403 0.00871 -0.00310 179 3PZ 0.00099 -0.00034 0.00390 0.00960 0.00100 180 4XX -0.00004 -0.00015 0.00220 0.00035 0.00087 181 4YY 0.00017 0.00000 -0.00001 0.00048 0.00000 182 4ZZ 0.00000 0.00000 -0.00019 -0.00037 0.00016 183 4XY 0.00005 -0.00006 0.00068 0.00142 0.00044 184 4XZ 0.00000 -0.00007 0.00072 0.00072 0.00012 185 4YZ 0.00001 -0.00001 0.00011 0.00036 0.00013 186 22 H 1S 0.00000 -0.00188 0.03137 -0.00004 0.01479 187 2S -0.00001 -0.00117 0.01372 -0.00013 0.00934 188 23 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 189 2S -0.00001 0.00014 -0.00213 0.00001 -0.00507 156 157 158 159 160 156 2PZ 0.41112 157 3S 0.00000 0.33644 158 3PX 0.00000 0.00000 0.05438 159 3PY 0.00000 0.00000 0.00000 0.08237 160 3PZ 0.08800 0.00000 0.00000 0.00000 0.06707 161 4XX 0.00000 -0.00728 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 168 2S 0.00023 -0.00019 0.00315 -0.00016 -0.00128 169 20 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 170 2S 0.00006 0.00115 -0.00004 0.00013 0.00058 171 21 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 172 2S 0.00248 -0.02195 -0.00332 0.00169 -0.00346 173 2PX 0.01073 0.00933 0.00267 0.00105 0.00505 174 2PY 0.00093 0.00235 0.00038 0.00444 0.00033 175 2PZ -0.00026 -0.00025 0.01051 0.00037 0.00097 176 3S 0.00462 -0.07269 -0.01065 0.00050 -0.00773 177 3PX 0.01186 0.01577 0.00079 0.00150 0.00683 178 3PY 0.00187 0.00619 0.00118 0.00981 0.00074 179 3PZ -0.00449 -0.00249 0.01736 0.00066 0.00200 180 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 181 4YY 0.00009 0.00056 0.00049 -0.00013 0.00018 182 4ZZ -0.00005 0.00020 0.00030 0.00018 -0.00030 183 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 184 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 185 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 186 22 H 1S 0.08604 0.04159 0.00017 0.00689 0.04363 187 2S 0.05350 0.02399 0.00009 0.00671 0.03916 188 23 H 1S -0.00011 -0.00322 0.00000 -0.00290 -0.00031 189 2S -0.00152 -0.01201 0.00004 -0.00789 -0.00144 161 162 163 164 165 161 4XX 0.00336 162 4YY -0.00031 0.00183 163 4ZZ -0.00046 -0.00012 0.00221 164 4XY 0.00000 0.00000 0.00000 0.00129 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00005 0.00000 0.00001 0.00000 0.00002 171 21 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 172 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 173 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 174 2PY 0.00101 0.00014 0.00000 0.00059 0.00034 175 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 176 3S 0.00414 0.00024 -0.00130 0.00098 0.00102 177 3PX 0.00027 -0.00193 0.00141 0.00032 0.00169 178 3PY 0.00164 -0.00035 -0.00006 0.00124 0.00027 179 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00094 180 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 181 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 182 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 183 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 184 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 185 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 187 2S -0.00414 -0.00150 0.00674 0.00000 0.00001 188 23 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 189 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00104 167 19 H 1S 0.00000 0.22508 168 2S 0.00000 0.12846 0.21972 169 20 H 1S 0.00000 -0.00073 -0.01326 0.22416 170 2S 0.00000 -0.01173 -0.04761 0.11530 0.16265 171 21 O 1S -0.00001 0.00000 0.00003 0.00000 0.00008 172 2S 0.00015 -0.00004 -0.00040 -0.00007 -0.00145 173 2PX 0.00032 0.00002 0.00081 -0.00022 -0.00474 174 2PY 0.00013 -0.00003 -0.00088 -0.00004 -0.00110 175 2PZ 0.00000 -0.00027 -0.00829 0.00002 0.00071 176 3S 0.00025 -0.00178 -0.00421 -0.00193 -0.00379 177 3PX 0.00018 0.00055 0.00395 -0.00462 -0.01772 178 3PY 0.00026 -0.00058 -0.00298 -0.00032 -0.00269 179 3PZ 0.00004 -0.00662 -0.03304 0.00062 0.00323 180 4XX 0.00002 -0.00001 -0.00028 0.00012 0.00088 181 4YY 0.00001 0.00000 -0.00010 0.00000 -0.00030 182 4ZZ 0.00000 0.00008 0.00065 -0.00001 -0.00025 183 4XY -0.00001 0.00000 0.00001 0.00004 -0.00003 184 4XZ 0.00000 0.00002 0.00007 0.00000 0.00000 185 4YZ 0.00000 0.00002 -0.00019 0.00000 0.00001 186 22 H 1S 0.00214 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00042 -0.00001 -0.00058 0.00001 0.00023 188 23 H 1S 0.00006 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00028 -0.00001 -0.00058 0.00001 0.00023 171 172 173 174 175 171 21 O 1S 2.07574 172 2S -0.04131 0.49705 173 2PX 0.00000 0.00000 0.60703 174 2PY 0.00000 0.00000 0.00000 0.66111 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.76256 176 3S -0.04182 0.45748 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18553 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21356 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.25779 180 4XX -0.00054 -0.00060 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 182 4ZZ -0.00042 -0.00476 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 -0.00007 0.00000 0.00000 -0.00026 187 2S 0.00014 -0.00204 0.00031 -0.00001 -0.00569 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00004 0.00008 0.00015 -0.00002 176 177 178 179 180 176 3S 0.78385 177 3PX 0.00000 0.23654 178 3PY 0.00000 0.00000 0.27756 179 3PZ 0.00000 0.00000 0.00000 0.35368 180 4XX -0.00173 0.00000 0.00000 0.00000 0.00107 181 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00710 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 -0.00278 0.00091 -0.00001 -0.00535 0.00002 187 2S -0.01120 0.00432 0.00001 -0.02172 -0.00002 188 23 H 1S 0.00002 0.00002 0.00004 0.00000 0.00000 189 2S 0.00061 0.00058 0.00133 -0.00013 0.00001 181 182 183 184 185 181 4YY 0.00280 182 4ZZ -0.00002 0.00072 183 4XY 0.00000 0.00000 0.00151 184 4XZ 0.00000 0.00000 0.00000 0.00050 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 186 22 H 1S 0.00000 0.00009 0.00000 0.00009 0.00000 187 2S 0.00002 0.00063 0.00000 0.00011 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00002 0.00000 -0.00001 -0.00001 186 187 188 189 186 22 H 1S 0.22184 187 2S 0.11517 0.16280 188 23 H 1S -0.00002 -0.00109 0.22184 189 2S -0.00109 -0.00382 0.11516 0.16279 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68824 4 2PY 0.76736 5 2PZ 0.60156 6 3S 0.52879 7 3PX 0.24995 8 3PY 0.19745 9 3PZ 0.37906 10 4XX 0.00052 11 4YY 0.00282 12 4ZZ -0.01853 13 4XY 0.01248 14 4XZ 0.00420 15 4YZ 0.00742 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68824 19 2PY 0.76736 20 2PZ 0.60156 21 3S 0.52878 22 3PX 0.24995 23 3PY 0.19745 24 3PZ 0.37906 25 4XX 0.00052 26 4YY 0.00282 27 4ZZ -0.01853 28 4XY 0.01248 29 4XZ 0.00420 30 4YZ 0.00742 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68959 34 2PY 0.72281 35 2PZ 0.68570 36 3S 0.59382 37 3PX 0.22739 38 3PY 0.29304 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01052 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68422 50 2PZ 0.68603 51 3S 0.59555 52 3PX 0.33936 53 3PY 0.27161 54 3PZ 0.27921 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72682 64 2PY 0.68422 65 2PZ 0.68603 66 3S 0.59555 67 3PX 0.33936 68 3PY 0.27160 69 3PZ 0.27921 70 4XX 0.00594 71 4YY -0.00231 72 4ZZ -0.00199 73 4XY 0.00707 74 4XZ 0.00964 75 4YZ 0.00715 76 6 C 1S 1.99295 77 2S 0.68123 78 2PX 0.68962 79 2PY 0.72282 80 2PZ 0.68571 81 3S 0.59378 82 3PX 0.22736 83 3PY 0.29305 84 3PZ 0.23820 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00443 88 4XY 0.00600 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53499 92 2S 0.33522 93 8 H 1S 0.53035 94 2S 0.33891 95 9 H 1S 0.53035 96 2S 0.33891 97 10 H 1S 0.53499 98 2S 0.33522 99 11 H 1S 0.53166 100 2S 0.32671 101 12 H 1S 0.53030 102 2S 0.31904 103 13 H 1S 0.53166 104 2S 0.32671 105 14 H 1S 0.53030 106 2S 0.31905 107 15 C 1S 1.99263 108 2S 0.69813 109 2PX 0.60439 110 2PY 0.70697 111 2PZ 0.71235 112 3S 0.48234 113 3PX 0.13466 114 3PY 0.23689 115 3PZ 0.25911 116 4XX 0.00561 117 4YY -0.00071 118 4ZZ 0.00762 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 O 1S 1.99233 123 2S 0.89298 124 2PX 0.89253 125 2PY 0.95959 126 2PZ 1.06551 127 3S 1.02002 128 3PX 0.48939 129 3PY 0.56358 130 3PZ 0.62266 131 4XX 0.00514 132 4YY -0.00268 133 4ZZ -0.00985 134 4XY 0.00757 135 4XZ 0.00338 136 4YZ 0.00547 137 17 C 1S 1.99196 138 2S 0.70809 139 2PX 0.72371 140 2PY 0.54081 141 2PZ 0.72434 142 3S 0.44539 143 3PX 0.23855 144 3PY 0.10394 145 3PZ 0.23883 146 4XX 0.01353 147 4YY 0.00484 148 4ZZ 0.01366 149 4XY 0.01893 150 4XZ 0.00673 151 4YZ 0.02050 152 18 C 1S 1.99263 153 2S 0.69813 154 2PX 0.60442 155 2PY 0.70699 156 2PZ 0.71235 157 3S 0.48230 158 3PX 0.13464 159 3PY 0.23690 160 3PZ 0.25910 161 4XX 0.00561 162 4YY -0.00071 163 4ZZ 0.00762 164 4XY 0.01050 165 4XZ 0.01486 166 4YZ 0.00796 167 19 H 1S 0.54360 168 2S 0.33684 169 20 H 1S 0.54162 170 2S 0.31451 171 21 O 1S 1.99233 172 2S 0.89298 173 2PX 0.89253 174 2PY 0.95958 175 2PZ 1.06553 176 3S 1.02002 177 3PX 0.48940 178 3PY 0.56356 179 3PZ 0.62267 180 4XX 0.00514 181 4YY -0.00268 182 4ZZ -0.00985 183 4XY 0.00756 184 4XZ 0.00338 185 4YZ 0.00547 186 22 H 1S 0.53954 187 2S 0.31923 188 23 H 1S 0.53954 189 2S 0.31923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978484 0.654493 -0.051466 -0.033362 -0.025720 0.345767 2 C 0.654493 4.978465 0.345768 -0.025721 -0.033360 -0.051464 3 C -0.051466 0.345768 5.070692 0.345644 -0.039846 0.009555 4 C -0.033362 -0.025721 0.345644 5.086237 0.357686 -0.039843 5 C -0.025720 -0.033360 -0.039846 0.357686 5.086250 0.345646 6 C 0.345767 -0.051464 0.009555 -0.039843 0.345646 5.070683 7 H 0.006778 -0.035313 0.370085 -0.040580 0.005162 -0.000012 8 H -0.047063 0.366287 -0.041990 0.003486 -0.000175 0.005505 9 H 0.366287 -0.047064 0.005506 -0.000175 0.003486 -0.041989 10 H -0.035311 0.006778 -0.000012 0.005162 -0.040580 0.370087 11 H -0.004806 0.002124 0.001614 -0.030329 0.368595 -0.030483 12 H 0.005135 0.000879 0.001506 -0.032832 0.362110 -0.033508 13 H 0.002124 -0.004807 -0.030484 0.368597 -0.030329 0.001614 14 H 0.000879 0.005135 -0.033508 0.362110 -0.032832 0.001506 15 C -0.017411 -0.033700 0.347028 -0.025772 -0.024549 -0.048236 16 O 0.000847 0.002474 -0.045137 -0.001595 0.000879 -0.001098 17 C -0.000127 -0.000127 0.001059 0.000594 0.000595 0.001058 18 C -0.033702 -0.017408 -0.048233 -0.024545 -0.025776 0.347038 19 H -0.000111 -0.000111 0.002691 -0.001142 -0.001142 0.002692 20 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000425 21 O 0.002475 0.000846 -0.001098 0.000878 -0.001599 -0.045143 22 H 0.002423 0.001581 0.003268 0.000109 0.006117 -0.063405 23 H 0.001582 0.002424 -0.063390 0.006115 0.000109 0.003268 7 8 9 10 11 12 1 C 0.006778 -0.047063 0.366287 -0.035311 -0.004806 0.005135 2 C -0.035313 0.366287 -0.047064 0.006778 0.002124 0.000879 3 C 0.370085 -0.041990 0.005506 -0.000012 0.001614 0.001506 4 C -0.040580 0.003486 -0.000175 0.005162 -0.030329 -0.032832 5 C 0.005162 -0.000175 0.003486 -0.040580 0.368595 0.362110 6 C -0.000012 0.005505 -0.041989 0.370087 -0.030483 -0.033508 7 H 0.610107 -0.005884 -0.000131 0.000000 -0.000145 -0.000134 8 H -0.005884 0.592958 -0.006581 -0.000131 -0.000003 0.000019 9 H -0.000131 -0.006581 0.592960 -0.005885 0.000493 -0.000181 10 H 0.000000 -0.000131 -0.005885 0.610116 -0.002394 -0.001202 11 H -0.000145 -0.000003 0.000493 -0.002394 0.591186 -0.035726 12 H -0.000134 0.000019 -0.000181 -0.001202 -0.035726 0.587384 13 H -0.002393 0.000493 -0.000003 -0.000145 -0.010647 0.004164 14 H -0.001202 -0.000181 0.000019 -0.000134 0.004164 -0.010007 15 C -0.036964 0.002217 0.000008 0.005515 0.000200 0.002522 16 O 0.000841 -0.000051 0.000003 -0.000074 -0.000019 -0.000387 17 C -0.000360 0.000001 0.000001 -0.000361 0.000016 -0.000482 18 C 0.005513 0.000008 0.002217 -0.036976 0.004507 -0.009865 19 H 0.000073 0.000000 0.000000 0.000073 0.000023 0.000193 20 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 0.000119 21 O -0.000074 0.000003 -0.000051 0.000841 0.000156 0.009421 22 H -0.000168 0.000010 0.000335 -0.004992 -0.000159 0.000254 23 H -0.004988 0.000335 0.000010 -0.000168 0.000008 -0.000040 13 14 15 16 17 18 1 C 0.002124 0.000879 -0.017411 0.000847 -0.000127 -0.033702 2 C -0.004807 0.005135 -0.033700 0.002474 -0.000127 -0.017408 3 C -0.030484 -0.033508 0.347028 -0.045137 0.001059 -0.048233 4 C 0.368597 0.362110 -0.025772 -0.001595 0.000594 -0.024545 5 C -0.030329 -0.032832 -0.024549 0.000879 0.000595 -0.025776 6 C 0.001614 0.001506 -0.048236 -0.001098 0.001058 0.347038 7 H -0.002393 -0.001202 -0.036964 0.000841 -0.000360 0.005513 8 H 0.000493 -0.000181 0.002217 -0.000051 0.000001 0.000008 9 H -0.000003 0.000019 0.000008 0.000003 0.000001 0.002217 10 H -0.000145 -0.000134 0.005515 -0.000074 -0.000361 -0.036976 11 H -0.010647 0.004164 0.000200 -0.000019 0.000016 0.004507 12 H 0.004164 -0.010007 0.002522 -0.000387 -0.000482 -0.009865 13 H 0.591185 -0.035726 0.004506 0.000156 0.000016 0.000200 14 H -0.035726 0.587389 -0.009864 0.009419 -0.000481 0.002522 15 C 0.004506 -0.009864 4.895996 0.227121 -0.057823 0.330863 16 O 0.000156 0.009419 0.227121 8.257439 0.264192 -0.032067 17 C 0.000016 -0.000481 -0.057823 0.264192 4.642223 -0.057820 18 C 0.000200 0.002522 0.330863 -0.032067 -0.057820 4.895972 19 H 0.000023 0.000193 0.001991 -0.053472 0.352779 0.001991 20 H -0.000002 0.000119 0.002848 -0.033544 0.373258 0.002848 21 O -0.000019 -0.000387 -0.032070 -0.048532 0.264193 0.227121 22 H 0.000008 -0.000040 -0.036456 0.002699 0.005705 0.375373 23 H -0.000159 0.000254 0.375364 -0.042476 0.005705 -0.036455 19 20 21 22 23 1 C -0.000111 0.000015 0.002475 0.002423 0.001582 2 C -0.000111 0.000015 0.000846 0.001581 0.002424 3 C 0.002691 -0.000425 -0.001098 0.003268 -0.063390 4 C -0.001142 0.000148 0.000878 0.000109 0.006115 5 C -0.001142 0.000148 -0.001599 0.006117 0.000109 6 C 0.002692 -0.000425 -0.045143 -0.063405 0.003268 7 H 0.000073 -0.000002 -0.000074 -0.000168 -0.004988 8 H 0.000000 0.000000 0.000003 0.000010 0.000335 9 H 0.000000 0.000000 -0.000051 0.000335 0.000010 10 H 0.000073 -0.000002 0.000841 -0.004992 -0.000168 11 H 0.000023 -0.000002 0.000156 -0.000159 0.000008 12 H 0.000193 0.000119 0.009421 0.000254 -0.000040 13 H 0.000023 -0.000002 -0.000019 0.000008 -0.000159 14 H 0.000193 0.000119 -0.000387 -0.000040 0.000254 15 C 0.001991 0.002848 -0.032070 -0.036456 0.375364 16 O -0.053472 -0.033544 -0.048532 0.002699 -0.042476 17 C 0.352779 0.373258 0.264193 0.005705 0.005705 18 C 0.001991 0.002848 0.227121 0.375373 -0.036455 19 H 0.701729 -0.073342 -0.053473 -0.000610 -0.000610 20 H -0.073342 0.617409 -0.033543 0.000244 0.000244 21 O -0.053473 -0.033543 8.257454 -0.042478 0.002699 22 H -0.000610 0.000244 -0.042478 0.614975 -0.006021 23 H -0.000610 0.000244 0.002699 -0.006021 0.614963 Mulliken charges: 1 1 C -0.118209 2 C -0.118194 3 C -0.148828 4 C -0.280869 5 C -0.280877 6 C -0.148814 7 H 0.129792 8 H 0.130736 9 H 0.130735 10 H 0.129793 11 H 0.141626 12 H 0.150657 13 H 0.141627 14 H 0.150654 15 C 0.126666 16 O -0.507617 17 C 0.206186 18 C 0.126673 19 H 0.119559 20 H 0.143871 21 O -0.507623 22 H 0.141226 23 H 0.141228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012526 2 C 0.012542 3 C -0.019036 4 C 0.011413 5 C 0.011406 6 C -0.019021 15 C 0.267894 16 O -0.507617 17 C 0.469617 18 C 0.267899 21 O -0.507623 Electronic spatial extent (au): = 1323.8847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3962 Y= 0.0000 Z= 0.1100 Tot= 1.4005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4666 YY= -66.6800 ZZ= -63.4978 XY= 0.0000 XZ= 2.2598 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4149 YY= -1.7986 ZZ= 1.3837 XY= 0.0000 XZ= 2.2598 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0551 YYY= 0.0010 ZZZ= -2.8527 XYY= -8.7970 XXY= -0.0012 XXZ= 1.6040 XZZ= 5.9591 YZZ= -0.0001 YYZ= -2.2188 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5735 YYYY= -446.1620 ZZZZ= -383.3560 XXXY= -0.0007 XXXZ= 18.3973 YYYX= 0.0004 YYYZ= -0.0009 ZZZX= -7.7252 ZZZY= 0.0013 XXYY= -234.1581 XXZZ= -209.5776 YYZZ= -135.8159 XXYZ= -0.0007 YYXZ= 4.1034 ZZXY= 0.0003 N-N= 6.768453694838D+02 E-N=-2.518883229531D+03 KE= 4.960159328074D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151826 29.025955 2 O -19.151821 29.025938 3 O -10.276244 15.888561 4 O -10.237960 15.886709 5 O -10.237777 15.895162 6 O -10.192161 15.894920 7 O -10.192132 15.885913 8 O -10.185321 15.874792 9 O -10.184479 15.888910 10 O -10.182593 15.882783 11 O -10.182410 15.889136 12 O -1.082149 2.272860 13 O -0.991851 2.735967 14 O -0.862655 1.369741 15 O -0.752338 1.585478 16 O -0.749553 1.504781 17 O -0.741182 1.508666 18 O -0.641599 1.710412 19 O -0.618467 1.580669 20 O -0.592214 1.505197 21 O -0.587798 1.481391 22 O -0.527926 1.019467 23 O -0.509609 1.090712 24 O -0.497711 1.537112 25 O -0.485250 1.473066 26 O -0.448414 1.148347 27 O -0.437914 1.530853 28 O -0.433253 1.390267 29 O -0.405304 1.380156 30 O -0.405044 1.341395 31 O -0.394983 1.177544 32 O -0.386064 1.201041 33 O -0.375997 1.489598 34 O -0.351898 1.595867 35 O -0.336033 2.229622 36 O -0.323669 1.654709 37 O -0.307120 1.458548 38 O -0.299934 1.564438 39 O -0.262170 2.082138 40 O -0.261298 1.598876 41 O -0.237747 1.750272 42 V 0.011988 1.420263 43 V 0.081298 0.928770 44 V 0.101547 1.056453 45 V 0.109070 0.990918 46 V 0.130903 1.875333 47 V 0.135905 1.154164 48 V 0.140690 1.547308 49 V 0.144971 1.065509 50 V 0.154725 1.195058 51 V 0.171874 1.351200 52 V 0.173307 1.565916 53 V 0.176113 1.276542 54 V 0.202016 1.726016 55 V 0.205289 1.205768 56 V 0.210615 1.600621 57 V 0.220300 1.668012 58 V 0.223762 1.689171 59 V 0.227606 1.186062 60 V 0.239893 1.565358 61 V 0.246791 1.894765 62 V 0.255189 1.660485 63 V 0.280564 1.671708 64 V 0.317035 2.497325 65 V 0.345271 1.893512 66 V 0.398469 2.188397 67 V 0.422296 2.113908 68 V 0.487715 1.683003 69 V 0.500230 1.875782 70 V 0.516310 1.797417 71 V 0.538518 1.936601 72 V 0.552017 2.649276 73 V 0.555040 2.022136 74 V 0.564262 2.299697 75 V 0.595784 2.315279 76 V 0.595909 2.436492 77 V 0.611275 2.341451 78 V 0.622449 2.207585 79 V 0.635247 2.521090 80 V 0.640713 2.282409 81 V 0.667106 2.360031 82 V 0.675189 2.460597 83 V 0.678665 2.701750 84 V 0.710871 2.371356 85 V 0.711496 2.258030 86 V 0.768322 2.210302 87 V 0.784754 2.152610 88 V 0.807798 2.693016 89 V 0.810968 2.246827 90 V 0.825091 2.396518 91 V 0.831577 2.609379 92 V 0.845332 2.782009 93 V 0.848321 2.794854 94 V 0.852635 2.491802 95 V 0.864639 2.688574 96 V 0.867569 2.607184 97 V 0.880202 2.586336 98 V 0.899046 2.533796 99 V 0.916026 2.689448 100 V 0.920788 2.403061 101 V 0.933950 2.520588 102 V 0.941003 2.863221 103 V 0.948616 2.797694 104 V 0.963696 2.538985 105 V 1.026970 2.599222 106 V 1.031906 2.801718 107 V 1.087875 2.313492 108 V 1.106401 2.873992 109 V 1.112285 3.113233 110 V 1.160282 2.385026 111 V 1.174560 2.557653 112 V 1.198101 2.563084 113 V 1.213694 2.288034 114 V 1.256072 2.482322 115 V 1.304551 2.609668 116 V 1.330270 2.550909 117 V 1.373323 2.938081 118 V 1.392128 2.867203 119 V 1.484955 2.626375 120 V 1.489186 2.678832 121 V 1.532257 2.725563 122 V 1.583407 2.743359 123 V 1.609082 2.759901 124 V 1.626010 2.897389 125 V 1.638784 2.834766 126 V 1.671241 2.897853 127 V 1.699110 2.985464 128 V 1.712297 3.008872 129 V 1.743389 2.989162 130 V 1.765972 3.036805 131 V 1.771535 3.108311 132 V 1.781080 3.047552 133 V 1.835617 3.349439 134 V 1.837334 3.057463 135 V 1.871289 3.324817 136 V 1.905903 3.274342 137 V 1.925477 3.386960 138 V 1.932699 3.290052 139 V 1.996948 3.526675 140 V 2.011164 3.875263 141 V 2.014891 3.692706 142 V 2.021880 3.390735 143 V 2.051281 3.636508 144 V 2.056862 3.503462 145 V 2.072697 3.516117 146 V 2.096761 3.527845 147 V 2.125128 3.543076 148 V 2.129799 3.630643 149 V 2.187535 3.452349 150 V 2.210528 3.741795 151 V 2.215841 3.872387 152 V 2.244301 3.803106 153 V 2.262997 3.677183 154 V 2.310456 3.759814 155 V 2.366528 3.767646 156 V 2.373245 3.814640 157 V 2.391432 3.785976 158 V 2.412061 3.733126 159 V 2.441011 4.009713 160 V 2.462859 3.895298 161 V 2.468494 3.929467 162 V 2.488319 3.944470 163 V 2.544726 3.988173 164 V 2.572627 4.036374 165 V 2.623657 4.312874 166 V 2.669946 4.162778 167 V 2.676348 4.199986 168 V 2.695377 4.183499 169 V 2.706782 4.236003 170 V 2.727021 4.238417 171 V 2.777227 4.474801 172 V 2.821226 4.339784 173 V 2.825565 4.374061 174 V 2.868937 4.648348 175 V 2.898722 4.625903 176 V 2.927012 4.664071 177 V 2.990528 4.590988 178 V 3.155458 5.126092 179 V 4.018394 10.853070 180 V 4.174485 10.154022 181 V 4.214135 10.610387 182 V 4.268142 10.215503 183 V 4.274212 10.388544 184 V 4.414636 10.638236 185 V 4.428069 10.558453 186 V 4.560226 10.555422 187 V 4.564609 10.636582 188 V 4.712736 11.132674 189 V 5.031408 12.107630 Total kinetic energy from orbitals= 4.960159328074D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C9H12O2|LCL114|25- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.9872989324,0 .6700024837,-0.7028639928|C,-1.9874188832,-0.6695972134,-0.703050855|C ,-0.7733103199,-1.2957077657,-0.0489742259|C,-0.6931689918,-0.77746220 21,1.4140299502|C,-0.6930261545,0.7770494604,1.4142509433|C,-0.7730959 541,1.2957411087,-0.0486015718|H,-0.7974062253,-2.3892575133,-0.071771 0057|H,-2.787874324,-1.2754779961,-1.1196146751|H,-2.7876642051,1.2761 313989,-1.1192393387|H,-0.7970454794,2.3892992004,-0.0710666272|H,-1.5 459264076,1.1682884007,1.9777002796|H,0.2108548591,1.1764477183,1.8855 239385|H,-1.5461425414,-1.1687197864,1.9773566292|H,0.2106447575,-1.17 71494665,1.8851876632|C,0.4607868198,-0.7773281679,-0.8331393379|O,1.7 123813184,-1.1450135531,-0.2522418367|C,2.3102565738,-0.0001655458,0.3 196551463|C,0.460844408,0.7775529299,-0.8328636714|H,2.1753862208,-0.0 003487691,1.4138454996|H,3.3815313882,-0.0001691093,0.0844305464|O,1.7 124690281,1.1449311424,-0.2518436675|H,0.4450399712,1.1859030586,-1.84 80217775|H,0.4449587537,-1.1853103732,-1.848446983||Version=EM64W-G09R evD.01|State=1-A|HF=-500.5848802|RMSD=4.388e-009|RMSF=1.933e-005|Dipol e=-0.5497043,0.0000209,0.0377296|Quadrupole=0.2745711,-1.3371802,1.062 6091,-0.0002251,1.6724838,-0.0005936|PG=C01 [X(C9H12O2)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 35 minutes 10.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 19:16:23 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9872989324,0.6700024837,-0.7028639928 C,0,-1.9874188832,-0.6695972134,-0.703050855 C,0,-0.7733103199,-1.2957077657,-0.0489742259 C,0,-0.6931689918,-0.7774622021,1.4140299502 C,0,-0.6930261545,0.7770494604,1.4142509433 C,0,-0.7730959541,1.2957411087,-0.0486015718 H,0,-0.7974062253,-2.3892575133,-0.0717710057 H,0,-2.787874324,-1.2754779961,-1.1196146751 H,0,-2.7876642051,1.2761313989,-1.1192393387 H,0,-0.7970454794,2.3892992004,-0.0710666272 H,0,-1.5459264076,1.1682884007,1.9777002796 H,0,0.2108548591,1.1764477183,1.8855239385 H,0,-1.5461425414,-1.1687197864,1.9773566292 H,0,0.2106447575,-1.1771494665,1.8851876632 C,0,0.4607868198,-0.7773281679,-0.8331393379 O,0,1.7123813184,-1.1450135531,-0.2522418367 C,0,2.3102565738,-0.0001655458,0.3196551463 C,0,0.460844408,0.7775529299,-0.8328636714 H,0,2.1753862208,-0.0003487691,1.4138454996 H,0,3.3815313882,-0.0001691093,0.0844305464 O,0,1.7124690281,1.1449311424,-0.2518436675 H,0,0.4450399712,1.1859030586,-1.8480217775 H,0,0.4449587537,-1.1853103732,-1.848446983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5542 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5513 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5545 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5542 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,18) 1.5512 calculate D2E/DX2 analytically ! ! R17 R(12,19) 2.3381 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3382 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.428 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.5549 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.0943 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4125 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4125 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.428 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4111 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.6971 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4099 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8872 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0604 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.74 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 106.3359 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.7356 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 108.8679 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 109.9369 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4873 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 108.972 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.023 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 110.9447 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.4036 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 106.9392 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4879 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9439 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 111.4043 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9718 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.0233 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 106.9386 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0605 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 112.7395 calculate D2E/DX2 analytically ! ! A27 A(1,6,18) 106.3381 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 110.7353 calculate D2E/DX2 analytically ! ! A29 A(5,6,18) 108.8694 calculate D2E/DX2 analytically ! ! A30 A(10,6,18) 109.9341 calculate D2E/DX2 analytically ! ! A31 A(5,12,19) 115.0393 calculate D2E/DX2 analytically ! ! A32 A(4,14,19) 115.0363 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 113.9275 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 109.5173 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 109.4447 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 104.9148 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 107.1039 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 111.8996 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 109.0866 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 110.4826 calculate D2E/DX2 analytically ! ! A41 A(16,17,20) 109.0617 calculate D2E/DX2 analytically ! ! A42 A(16,17,21) 108.3073 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 109.411 calculate D2E/DX2 analytically ! ! A44 A(19,17,21) 110.4823 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 109.062 calculate D2E/DX2 analytically ! ! A46 A(6,18,15) 109.5189 calculate D2E/DX2 analytically ! ! A47 A(6,18,21) 113.9275 calculate D2E/DX2 analytically ! ! A48 A(6,18,22) 109.443 calculate D2E/DX2 analytically ! ! A49 A(15,18,21) 104.9145 calculate D2E/DX2 analytically ! ! A50 A(15,18,22) 111.9 calculate D2E/DX2 analytically ! ! A51 A(21,18,22) 107.1039 calculate D2E/DX2 analytically ! ! A52 A(12,19,14) 60.4374 calculate D2E/DX2 analytically ! ! A53 A(12,19,17) 107.6334 calculate D2E/DX2 analytically ! ! A54 A(14,19,17) 107.6347 calculate D2E/DX2 analytically ! ! A55 A(17,21,18) 109.0868 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1742 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -179.1733 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0016 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7684 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.517 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) 58.9802 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 121.4242 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,10) -1.2903 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,18) -121.8271 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7704 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.5144 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -58.9753 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.4246 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 1.2907 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 121.8298 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7966 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 66.7117 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -176.9021 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -178.7275 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,13) -57.2191 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,14) 59.167 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 60.2959 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,13) -178.1957 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) -61.8095 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) 173.0183 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 55.8874 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,23) -67.1229 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 56.814 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -60.3169 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,23) 176.6728 calculate D2E/DX2 analytically ! ! D32 D(7,3,15,16) -64.6509 calculate D2E/DX2 analytically ! ! D33 D(7,3,15,18) 178.2182 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,23) 55.2079 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0009 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.3124 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) -120.6689 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -120.3109 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.0006 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) 119.0193 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.6696 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -119.019 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) -0.0002 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,19) 82.1802 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,19) -38.7605 calculate D2E/DX2 analytically ! ! D46 D(13,4,14,19) -160.1425 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 54.7943 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) 178.7244 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,18) -60.3018 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -66.7133 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,10) 57.2168 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,18) 178.1906 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,1) 176.9011 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,10) -59.1687 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,18) 61.8051 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,19) 38.7642 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,19) -82.1778 calculate D2E/DX2 analytically ! ! D58 D(11,5,12,19) 160.1452 calculate D2E/DX2 analytically ! ! D59 D(1,6,18,15) -55.8876 calculate D2E/DX2 analytically ! ! D60 D(1,6,18,21) -173.0192 calculate D2E/DX2 analytically ! ! D61 D(1,6,18,22) 67.1232 calculate D2E/DX2 analytically ! ! D62 D(5,6,18,15) 60.3188 calculate D2E/DX2 analytically ! ! D63 D(5,6,18,21) -56.8129 calculate D2E/DX2 analytically ! ! D64 D(5,6,18,22) -176.6705 calculate D2E/DX2 analytically ! ! D65 D(10,6,18,15) -178.2176 calculate D2E/DX2 analytically ! ! D66 D(10,6,18,21) 64.6508 calculate D2E/DX2 analytically ! ! D67 D(10,6,18,22) -55.2068 calculate D2E/DX2 analytically ! ! D68 D(5,12,19,14) -42.422 calculate D2E/DX2 analytically ! ! D69 D(5,12,19,17) 58.2486 calculate D2E/DX2 analytically ! ! D70 D(4,14,19,12) 42.4207 calculate D2E/DX2 analytically ! ! D71 D(4,14,19,17) -58.2478 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,17) -108.2326 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,17) 11.5316 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) 130.597 calculate D2E/DX2 analytically ! ! D75 D(3,15,18,6) -0.0004 calculate D2E/DX2 analytically ! ! D76 D(3,15,18,21) 122.6649 calculate D2E/DX2 analytically ! ! D77 D(3,15,18,22) -121.5433 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,6) -122.665 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,21) 0.0003 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,22) 115.7922 calculate D2E/DX2 analytically ! ! D81 D(23,15,18,6) 121.5432 calculate D2E/DX2 analytically ! ! D82 D(23,15,18,21) -115.7915 calculate D2E/DX2 analytically ! ! D83 D(23,15,18,22) 0.0004 calculate D2E/DX2 analytically ! ! D84 D(15,16,17,19) 101.8728 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,20) -137.8342 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,21) -19.2609 calculate D2E/DX2 analytically ! ! D87 D(16,17,19,12) -91.7955 calculate D2E/DX2 analytically ! ! D88 D(16,17,19,14) -28.0388 calculate D2E/DX2 analytically ! ! D89 D(20,17,19,12) 148.121 calculate D2E/DX2 analytically ! ! D90 D(20,17,19,14) -148.1223 calculate D2E/DX2 analytically ! ! D91 D(21,17,19,12) 28.0373 calculate D2E/DX2 analytically ! ! D92 D(21,17,19,14) 91.794 calculate D2E/DX2 analytically ! ! D93 D(16,17,21,18) 19.2612 calculate D2E/DX2 analytically ! ! D94 D(19,17,21,18) -101.8726 calculate D2E/DX2 analytically ! ! D95 D(20,17,21,18) 137.8343 calculate D2E/DX2 analytically ! ! D96 D(6,18,21,17) 108.2339 calculate D2E/DX2 analytically ! ! D97 D(15,18,21,17) -11.5322 calculate D2E/DX2 analytically ! ! D98 D(22,18,21,17) -130.5979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987299 0.670002 -0.702864 2 6 0 -1.987419 -0.669597 -0.703051 3 6 0 -0.773310 -1.295708 -0.048974 4 6 0 -0.693169 -0.777462 1.414030 5 6 0 -0.693026 0.777049 1.414251 6 6 0 -0.773096 1.295741 -0.048602 7 1 0 -0.797406 -2.389258 -0.071771 8 1 0 -2.787874 -1.275478 -1.119615 9 1 0 -2.787664 1.276131 -1.119239 10 1 0 -0.797045 2.389299 -0.071067 11 1 0 -1.545926 1.168288 1.977700 12 1 0 0.210855 1.176448 1.885524 13 1 0 -1.546143 -1.168720 1.977357 14 1 0 0.210645 -1.177149 1.885188 15 6 0 0.460787 -0.777328 -0.833139 16 8 0 1.712381 -1.145014 -0.252242 17 6 0 2.310257 -0.000166 0.319655 18 6 0 0.460844 0.777553 -0.832864 19 1 0 2.175386 -0.000349 1.413845 20 1 0 3.381531 -0.000169 0.084431 21 8 0 1.712469 1.144931 -0.251844 22 1 0 0.445040 1.185903 -1.848022 23 1 0 0.444959 -1.185310 -1.848447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339600 0.000000 3 C 2.401116 1.514559 0.000000 4 C 2.872484 2.483697 1.554150 0.000000 5 C 2.483702 2.872491 2.538463 1.554512 0.000000 6 C 1.514562 2.401133 2.591449 2.538474 1.554152 7 H 3.342633 2.184462 1.094053 2.194619 3.499237 8 H 2.144644 1.086897 2.281479 3.324931 3.875788 9 H 1.086897 2.144636 3.437651 3.875772 3.324931 10 H 2.184457 3.342640 3.685150 3.499240 2.194616 11 H 2.761978 3.280117 3.282624 2.197923 1.094524 12 H 3.433383 3.865360 3.289744 2.203935 1.094814 13 H 3.280107 2.761962 2.172421 1.094524 2.197934 14 H 3.865351 3.433376 2.173294 1.094815 2.203927 15 C 2.846904 2.454025 1.551331 2.526140 2.966165 16 O 4.145477 3.757362 2.498537 2.949276 3.501073 17 C 4.468070 4.468118 3.364922 3.289743 3.289667 18 C 2.453950 2.846944 2.536933 2.966201 2.526053 19 H 4.717815 4.717848 3.537316 2.971955 2.971891 20 H 5.467477 5.467530 4.354185 4.356054 4.355974 21 O 3.757294 4.145512 3.489552 3.501118 2.949172 22 H 2.737483 3.266603 3.298385 3.973827 3.479192 23 H 3.266561 2.737582 2.175884 3.479286 3.973797 6 7 8 9 10 6 C 0.000000 7 H 3.685152 0.000000 8 H 3.437669 2.510069 0.000000 9 H 2.281476 4.300394 2.551609 0.000000 10 H 1.094051 4.778557 4.300400 2.510054 0.000000 11 H 2.172420 4.173338 4.136156 3.338350 2.499827 12 H 2.173300 4.190686 4.902568 4.246134 2.512990 13 H 3.282632 2.499848 3.338342 4.136131 4.173330 14 H 3.289753 2.512978 4.246130 4.902553 4.190695 15 C 2.536845 2.181983 3.299094 3.853697 3.491479 16 O 3.489463 2.807089 4.584938 5.183053 4.338365 17 C 3.364825 3.939358 5.448748 5.448683 3.939230 18 C 1.551191 3.491582 3.853743 3.299000 2.181822 19 H 3.537251 4.092852 5.716496 5.716449 4.092766 20 H 4.354080 4.816187 6.413868 6.413793 4.816040 21 O 2.498416 4.338478 5.183097 4.584843 2.806919 22 H 2.175737 4.180970 4.128039 3.315063 2.479619 23 H 3.298290 2.479826 3.315198 4.127989 4.180848 11 12 13 14 15 11 H 0.000000 12 H 1.759217 0.000000 13 H 2.337008 2.931771 0.000000 14 H 2.931754 2.353597 1.759224 0.000000 15 C 3.963980 3.357207 3.475606 2.758936 0.000000 16 O 4.576088 3.494826 3.948373 2.612441 1.427979 17 C 4.357126 2.871211 4.357213 2.871333 2.313753 18 C 3.475496 2.758848 3.964002 3.357270 1.554881 19 H 3.941042 2.338101 3.941118 2.338211 2.931295 20 H 5.406441 3.831652 5.406538 3.831779 3.158585 21 O 3.948234 2.612313 4.576119 3.494916 2.366367 22 H 4.312819 3.740895 4.913510 4.424456 2.210093 23 H 4.913497 4.424392 4.312949 3.740989 1.094326 16 17 18 19 20 16 O 0.000000 17 C 1.412515 0.000000 18 C 2.366374 2.313757 0.000000 19 H 2.073759 1.102471 2.931294 0.000000 20 H 2.051848 1.096795 3.158590 1.795029 0.000000 21 O 2.289945 1.412518 1.427976 2.073760 2.051854 22 H 3.096101 3.095903 1.094324 3.878282 3.710003 23 H 2.038591 3.095896 2.210089 3.878281 3.709991 21 22 23 21 O 0.000000 22 H 2.038588 0.000000 23 H 3.096086 2.371213 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018002 0.669871 -0.670202 2 6 0 -2.018084 -0.669729 -0.670230 3 6 0 -0.797413 -1.295728 -0.028377 4 6 0 -0.702514 -0.777309 1.433682 5 6 0 -0.702414 0.777203 1.433720 6 6 0 -0.797271 1.295721 -0.028310 7 1 0 -0.821706 -2.389281 -0.050801 8 1 0 -2.822689 -1.275681 -1.078617 9 1 0 -2.822550 1.275928 -1.078543 10 1 0 -0.821478 2.389275 -0.050660 11 1 0 -1.549591 1.168484 2.005709 12 1 0 0.206169 1.176682 1.895792 13 1 0 -1.549742 -1.168524 2.005642 14 1 0 0.206025 -1.176915 1.895734 15 6 0 0.428686 -0.777406 -0.825028 16 8 0 1.686094 -1.144988 -0.256759 17 6 0 2.289682 -0.000056 0.308936 18 6 0 0.428700 0.777475 -0.824935 19 1 0 2.165871 -0.000114 1.404433 20 1 0 3.358526 -0.000057 0.062903 21 8 0 1.686119 1.144957 -0.256630 22 1 0 0.402631 1.185706 -1.839930 23 1 0 0.402615 -1.185508 -1.840076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110037 1.1809076 1.0822135 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.813471340226 1.265872254817 -1.266497801665 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 -3.813471340226 1.265872254817 -1.266497801665 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 -3.813471340226 1.265872254817 -1.266497801665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.813471340226 1.265872254817 -1.266497801665 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.813626988994 -1.265604329779 -1.266551978169 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 -3.813626988994 -1.265604329779 -1.266551978169 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 -3.813626988994 -1.265604329779 -1.266551978169 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.813626988994 -1.265604329779 -1.266551978169 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506891857947 -2.448571722881 -0.053624902704 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.506891857947 -2.448571722881 -0.053624902704 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.506891857947 -2.448571722881 -0.053624902704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506891857947 -2.448571722881 -0.053624902704 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.327558302748 -1.468900496358 2.709266819594 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 -1.327558302748 -1.468900496358 2.709266819594 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 -1.327558302748 -1.468900496358 2.709266819594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.327558302748 -1.468900496358 2.709266819594 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.327370720609 1.468700851446 2.709337464967 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 C5 Shell 18 SP 3 bf 62 - 65 -1.327370720609 1.468700851446 2.709337464967 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 C5 Shell 19 SP 1 bf 66 - 69 -1.327370720609 1.468700851446 2.709337464967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.327370720609 1.468700851446 2.709337464967 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.506623948826 2.448556995601 -0.053498653641 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 C6 Shell 22 SP 3 bf 77 - 80 -1.506623948826 2.448556995601 -0.053498653641 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 C6 Shell 23 SP 1 bf 81 - 84 -1.506623948826 2.448556995601 -0.053498653641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.506623948826 2.448556995601 -0.053498653641 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.552798446671 -4.515087591467 -0.096000296207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.552798446671 -4.515087591467 -0.096000296207 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.334108785005 -2.410688313059 -2.038290557315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.334108785005 -2.410688313059 -2.038290557315 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.333846631673 2.411154700924 -2.038150336935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.333846631673 2.411154700924 -2.038150336935 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.552369366334 4.515076017474 -0.095734307412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.552369366334 4.515076017474 -0.095734307412 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.928303386433 2.208114799500 3.790241111266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.928303386433 2.208114799500 3.790241111266 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.389602865432 2.223607085719 3.582527722095 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 0.389602865432 2.223607085719 3.582527722095 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.928588248550 -2.208190700107 3.790113360140 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 -2.928588248550 -2.208190700107 3.790113360140 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.389330466440 -2.224047074055 3.582417465479 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 0.389330466440 -2.224047074055 3.582417465479 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.810098242484 -1.469084387863 -1.559077126281 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 0.810098242484 -1.469084387863 -1.559077126281 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 0.810098242484 -1.469084387863 -1.559077126281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.810098242484 -1.469084387863 -1.559077126281 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.186256723296 -2.163713234415 -0.485204240096 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 O16 Shell 46 SP 3 bf 123 - 126 3.186256723296 -2.163713234415 -0.485204240096 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 O16 Shell 47 SP 1 bf 127 - 130 3.186256723296 -2.163713234415 -0.485204240096 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.186256723296 -2.163713234415 -0.485204240096 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.326871880509 -0.000105152489 0.583803887802 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.326871880509 -0.000105152489 0.583803887802 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.326871880509 -0.000105152489 0.583803887802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.326871880509 -0.000105152489 0.583803887802 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 0.810125758463 1.469215099002 -1.558901623092 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 C18 Shell 54 SP 3 bf 153 - 156 0.810125758463 1.469215099002 -1.558901623092 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 C18 Shell 55 SP 1 bf 157 - 160 0.810125758463 1.469215099002 -1.558901623092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 0.810125758463 1.469215099002 -1.558901623092 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 4.092902129836 -0.000215706008 2.653992866842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 4.092902129836 -0.000215706008 2.653992866842 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 6.346694791086 -0.000106860155 0.118868617148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 6.346694791086 -0.000106860155 0.118868617148 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.186302572236 2.163655160926 -0.484960596042 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 O21 Shell 62 SP 3 bf 172 - 175 3.186302572236 2.163655160926 -0.484960596042 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 O21 Shell 63 SP 1 bf 176 - 179 3.186302572236 2.163655160926 -0.484960596042 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.186302572236 2.163655160926 -0.484960596042 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.760861743810 2.240658807409 -3.476963307997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.760861743810 2.240658807409 -3.476963307997 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.760832171156 -2.240285247239 -3.477240168862 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 0.760832171156 -2.240285247239 -3.477240168862 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 676.8453694838 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Exo Diels Alder\Exo Diels Alder TS gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880238 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 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= 7.58D+01 3.96D+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= 1.32D+01 8.22D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.64D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15183 -19.15182 -10.27624 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08215 -0.99185 -0.86266 -0.75234 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61847 -0.59221 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50961 -0.49771 -0.48525 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43325 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39498 -0.38606 -0.37600 -0.35190 -0.33603 Alpha occ. eigenvalues -- -0.32367 -0.30712 -0.29993 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01199 0.08130 0.10155 0.10907 0.13090 Alpha virt. eigenvalues -- 0.13590 0.14069 0.14497 0.15472 0.17187 Alpha virt. eigenvalues -- 0.17331 0.17611 0.20202 0.20529 0.21061 Alpha virt. eigenvalues -- 0.22030 0.22376 0.22761 0.23989 0.24679 Alpha virt. eigenvalues -- 0.25519 0.28056 0.31703 0.34527 0.39847 Alpha virt. eigenvalues -- 0.42230 0.48772 0.50023 0.51631 0.53852 Alpha virt. eigenvalues -- 0.55202 0.55504 0.56426 0.59578 0.59591 Alpha virt. eigenvalues -- 0.61127 0.62245 0.63525 0.64071 0.66711 Alpha virt. eigenvalues -- 0.67519 0.67866 0.71087 0.71150 0.76832 Alpha virt. eigenvalues -- 0.78475 0.80780 0.81097 0.82509 0.83158 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85264 0.86464 0.86757 Alpha virt. eigenvalues -- 0.88020 0.89905 0.91603 0.92079 0.93395 Alpha virt. eigenvalues -- 0.94100 0.94862 0.96370 1.02697 1.03191 Alpha virt. eigenvalues -- 1.08787 1.10640 1.11229 1.16028 1.17456 Alpha virt. eigenvalues -- 1.19810 1.21369 1.25607 1.30455 1.33027 Alpha virt. eigenvalues -- 1.37332 1.39213 1.48496 1.48919 1.53226 Alpha virt. eigenvalues -- 1.58341 1.60908 1.62601 1.63878 1.67124 Alpha virt. eigenvalues -- 1.69911 1.71230 1.74339 1.76597 1.77153 Alpha virt. eigenvalues -- 1.78108 1.83562 1.83733 1.87129 1.90590 Alpha virt. eigenvalues -- 1.92548 1.93270 1.99695 2.01116 2.01489 Alpha virt. eigenvalues -- 2.02188 2.05128 2.05686 2.07270 2.09676 Alpha virt. eigenvalues -- 2.12513 2.12980 2.18754 2.21053 2.21584 Alpha virt. eigenvalues -- 2.24430 2.26300 2.31046 2.36653 2.37325 Alpha virt. eigenvalues -- 2.39143 2.41206 2.44101 2.46286 2.46849 Alpha virt. eigenvalues -- 2.48832 2.54473 2.57263 2.62366 2.66995 Alpha virt. eigenvalues -- 2.67635 2.69538 2.70678 2.72702 2.77723 Alpha virt. eigenvalues -- 2.82123 2.82557 2.86894 2.89872 2.92701 Alpha virt. eigenvalues -- 2.99053 3.15546 4.01839 4.17449 4.21413 Alpha virt. eigenvalues -- 4.26814 4.27421 4.41464 4.42807 4.56023 Alpha virt. eigenvalues -- 4.56461 4.71274 5.03141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27624 -10.23796 -10.23778 1 1 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00009 2 2S -0.00009 0.00011 -0.00009 -0.00022 -0.00022 3 2PX -0.00002 0.00002 -0.00002 -0.00007 -0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00087 -0.00069 0.00015 0.00059 -0.00005 7 3PX 0.00051 -0.00039 0.00033 0.00023 0.00018 8 3PY -0.00029 0.00001 -0.00029 0.00010 0.00053 9 3PZ 0.00018 -0.00009 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00003 0.00007 -0.00003 -0.00010 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00006 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 17 2S 0.00013 0.00006 -0.00009 -0.00023 0.00022 18 2PX 0.00003 0.00001 -0.00002 -0.00007 0.00009 19 2PY -0.00001 0.00002 -0.00005 -0.00002 -0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00109 -0.00020 0.00015 0.00059 0.00007 22 3PX -0.00063 -0.00010 0.00033 0.00024 -0.00017 23 3PY -0.00027 0.00013 0.00029 -0.00012 0.00053 24 3PZ -0.00020 0.00000 0.00014 0.00009 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 31 3 C 1S 0.00001 0.00001 0.00005 0.00136 -0.00126 32 2S 0.00002 0.00003 0.00020 -0.00024 0.00055 33 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00002 0.00025 36 3S 0.00049 0.00000 -0.00126 0.00343 -0.00674 37 3PX -0.00020 -0.00022 -0.00031 0.00189 -0.00253 38 3PY 0.00019 -0.00003 -0.00079 0.00072 -0.00223 39 3PZ -0.00003 -0.00025 -0.00064 -0.00045 0.00020 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00013 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00024 0.00025 43 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 47 2S -0.00001 -0.00007 -0.00012 -0.00021 0.00045 48 2PX 0.00005 0.00000 -0.00010 -0.00012 0.00015 49 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 50 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 51 3S -0.00003 0.00040 0.00102 0.00003 -0.00081 52 3PX -0.00016 0.00012 0.00031 0.00058 -0.00163 53 3PY -0.00009 -0.00001 -0.00011 0.00018 -0.00105 54 3PZ 0.00020 -0.00010 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 0.00000 -0.00007 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00009 -0.00017 62 2S -0.00002 -0.00006 -0.00012 -0.00019 -0.00046 63 2PX -0.00004 0.00002 -0.00010 -0.00012 -0.00016 64 2PY 0.00001 0.00003 0.00004 0.00004 -0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00014 0.00027 66 3S 0.00021 0.00034 0.00102 0.00000 0.00081 67 3PX 0.00019 0.00003 0.00031 0.00051 0.00165 68 3PY -0.00007 0.00005 0.00011 -0.00014 -0.00106 69 3PZ -0.00023 0.00000 -0.00051 -0.00018 -0.00038 70 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00006 -0.00009 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 74 4XZ 0.00002 -0.00002 0.00002 -0.00004 -0.00006 75 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00131 0.00132 77 2S -0.00001 0.00004 0.00020 -0.00021 -0.00056 78 2PX -0.00002 0.00005 0.00000 -0.00008 0.00023 79 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 80 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00044 0.00023 -0.00126 0.00315 0.00688 82 3PX 0.00008 -0.00029 -0.00031 0.00179 0.00261 83 3PY 0.00018 -0.00007 0.00079 -0.00063 -0.00226 84 3PZ -0.00009 -0.00024 -0.00064 -0.00044 -0.00021 85 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00015 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 87 4ZZ -0.00001 0.00002 0.00004 -0.00022 -0.00026 88 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 89 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 90 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 91 7 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 92 2S 0.00004 0.00001 -0.00026 0.00017 -0.00019 93 8 H 1S -0.00001 0.00001 0.00004 0.00001 0.00001 94 2S -0.00018 0.00000 0.00018 0.00000 0.00004 95 9 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 96 2S 0.00016 -0.00008 0.00018 0.00000 -0.00004 97 10 H 1S -0.00001 0.00001 0.00000 -0.00013 -0.00011 98 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S 0.00012 -0.00004 0.00017 0.00046 0.00100 101 12 H 1S -0.00007 0.00004 -0.00009 -0.00001 -0.00019 102 2S 0.00005 -0.00019 -0.00016 -0.00038 -0.00046 103 13 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 104 2S -0.00013 0.00002 0.00017 0.00050 -0.00099 105 14 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 106 2S -0.00013 -0.00014 -0.00016 -0.00040 0.00045 107 15 C 1S 0.00001 0.00000 -0.00016 0.71621 -0.68831 108 2S 0.00015 0.00015 -0.00039 0.03584 -0.03585 109 2PX 0.00029 0.00013 0.00001 0.00042 -0.00029 110 2PY -0.00011 -0.00007 -0.00015 0.00009 0.00005 111 2PZ 0.00012 0.00005 -0.00001 0.00043 -0.00050 112 3S -0.00194 -0.00081 0.00126 -0.01105 0.02602 113 3PX -0.00140 -0.00034 0.00074 0.00038 -0.00033 114 3PY 0.00032 0.00031 0.00050 0.00054 0.00514 115 3PZ -0.00054 -0.00002 0.00091 -0.00161 0.00476 116 4XX 0.00020 0.00007 0.00011 -0.00626 0.00575 117 4YY 0.00010 -0.00001 -0.00007 -0.00655 0.00569 118 4ZZ 0.00005 0.00001 -0.00005 -0.00620 0.00557 119 4XY -0.00007 -0.00006 0.00003 -0.00006 -0.00001 120 4XZ 0.00008 0.00004 0.00014 0.00009 -0.00006 121 4YZ -0.00003 -0.00004 0.00001 0.00011 0.00003 122 16 O 1S 0.84999 0.51279 -0.00008 -0.00007 0.00018 123 2S 0.02199 0.01333 -0.00003 -0.00011 0.00065 124 2PX -0.00028 -0.00017 -0.00010 0.00009 -0.00006 125 2PY 0.00071 0.00041 -0.00002 0.00001 0.00002 126 2PZ 0.00005 0.00005 -0.00006 0.00005 0.00000 127 3S 0.01146 0.00679 0.00133 0.00119 -0.00553 128 3PX -0.00037 -0.00012 0.00062 -0.00058 0.00150 129 3PY 0.00031 0.00032 -0.00027 -0.00041 -0.00061 130 3PZ -0.00008 -0.00007 0.00032 -0.00027 0.00004 131 4XX -0.00709 -0.00425 -0.00018 -0.00037 0.00053 132 4YY -0.00709 -0.00434 -0.00050 -0.00006 0.00049 133 4ZZ -0.00706 -0.00424 -0.00001 -0.00017 0.00042 134 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 135 4XZ -0.00002 -0.00004 -0.00017 -0.00023 0.00028 136 4YZ -0.00002 -0.00001 -0.00022 0.00002 -0.00009 137 17 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 138 2S 0.00010 0.00039 0.04869 -0.00066 -0.00001 139 2PX -0.00004 -0.00017 -0.00080 0.00003 0.00000 140 2PY -0.00042 0.00010 0.00000 0.00000 -0.00016 141 2PZ -0.00005 -0.00020 -0.00055 -0.00008 0.00000 142 3S -0.00072 -0.00289 -0.01390 0.00268 0.00005 143 3PX 0.00013 0.00053 0.00081 -0.00169 -0.00003 144 3PY 0.00117 -0.00029 0.00000 0.00000 -0.00002 145 3PZ 0.00016 0.00066 -0.00020 -0.00042 -0.00001 146 4XX 0.00002 0.00008 -0.00873 0.00008 0.00000 147 4YY 0.00009 0.00036 -0.00871 -0.00002 0.00000 148 4ZZ 0.00002 0.00008 -0.00878 -0.00010 0.00000 149 4XY 0.00011 -0.00003 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00008 0.00005 0.00021 0.00000 151 4YZ 0.00014 -0.00004 0.00000 0.00000 -0.00004 152 18 C 1S -0.00001 0.00000 -0.00016 0.68794 0.71657 153 2S -0.00006 0.00020 -0.00039 0.03437 0.03726 154 2PX -0.00020 0.00025 0.00001 0.00040 0.00031 155 2PY -0.00007 0.00011 0.00015 -0.00009 0.00004 156 2PZ -0.00008 0.00010 -0.00001 0.00041 0.00052 157 3S 0.00134 -0.00162 0.00126 -0.01000 -0.02644 158 3PX 0.00108 -0.00096 0.00074 0.00037 0.00035 159 3PY 0.00014 -0.00043 -0.00050 -0.00075 0.00512 160 3PZ 0.00047 -0.00027 0.00091 -0.00142 -0.00482 161 4XX -0.00015 0.00016 0.00011 -0.00602 -0.00599 162 4YY -0.00009 0.00004 -0.00007 -0.00631 -0.00595 163 4ZZ -0.00004 0.00003 -0.00005 -0.00597 -0.00581 164 4XY -0.00004 0.00009 -0.00003 0.00006 -0.00001 165 4XZ -0.00005 0.00007 0.00014 0.00009 0.00006 166 4YZ -0.00001 0.00005 -0.00001 -0.00011 0.00003 167 19 H 1S 0.00003 0.00013 -0.00003 -0.00017 0.00000 168 2S 0.00001 0.00006 0.00294 -0.00031 -0.00001 169 20 H 1S 0.00004 0.00017 -0.00018 -0.00001 0.00000 170 2S 0.00003 0.00011 0.00230 0.00036 0.00001 171 21 O 1S -0.51278 0.85000 -0.00008 -0.00006 -0.00019 172 2S -0.01323 0.02204 -0.00003 -0.00009 -0.00066 173 2PX 0.00017 -0.00028 -0.00010 0.00008 0.00007 174 2PY 0.00044 -0.00069 0.00002 -0.00001 0.00002 175 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 176 3S -0.00697 0.01135 0.00133 0.00097 0.00557 177 3PX 0.00028 -0.00028 0.00062 -0.00052 -0.00152 178 3PY 0.00013 -0.00043 0.00027 0.00043 -0.00059 179 3PZ 0.00004 -0.00010 0.00033 -0.00027 -0.00005 180 4XX 0.00429 -0.00706 -0.00018 -0.00035 -0.00055 181 4YY 0.00425 -0.00714 -0.00050 -0.00004 -0.00049 182 4ZZ 0.00427 -0.00705 -0.00001 -0.00016 -0.00042 183 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 184 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 185 4YZ -0.00001 0.00002 0.00022 -0.00001 -0.00009 186 22 H 1S -0.00005 0.00010 0.00005 -0.00020 0.00014 187 2S 0.00004 0.00009 0.00025 0.00145 0.00098 188 23 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 189 2S 0.00001 0.00009 0.00025 0.00149 -0.00092 6 7 8 9 10 O O O O O Eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18259 1 1 C 1S -0.00961 0.01409 0.70156 0.70240 0.00162 2 2S -0.00016 0.00045 0.03481 0.03588 -0.00022 3 2PX -0.00016 -0.00001 0.00027 0.00036 -0.00008 4 2PY 0.00008 0.00000 0.00014 -0.00026 0.00009 5 2PZ -0.00011 0.00001 0.00012 0.00017 -0.00008 6 3S -0.01199 0.00443 -0.00690 -0.01866 0.00058 7 3PX -0.00617 0.00215 -0.00103 -0.00329 0.00055 8 3PY 0.00243 0.00003 -0.00031 0.00516 -0.00030 9 3PZ -0.00312 0.00109 -0.00048 -0.00161 0.00035 10 4XX 0.00013 -0.00026 -0.00664 -0.00634 -0.00014 11 4YY 0.00014 -0.00017 -0.00656 -0.00611 -0.00010 12 4ZZ 0.00014 -0.00026 -0.00669 -0.00644 -0.00006 13 4XY 0.00009 -0.00017 -0.00011 0.00000 0.00006 14 4XZ -0.00003 0.00000 0.00006 0.00008 0.00007 15 4YZ 0.00005 -0.00009 -0.00006 0.00000 -0.00003 16 2 C 1S 0.01297 0.01104 0.70199 -0.70197 0.00164 17 2S 0.00028 0.00039 0.03483 -0.03586 -0.00022 18 2PX 0.00015 -0.00005 0.00027 -0.00036 -0.00008 19 2PY 0.00008 -0.00002 -0.00014 -0.00026 -0.00009 20 2PZ 0.00011 -0.00002 0.00012 -0.00017 -0.00008 21 3S 0.01274 0.00111 -0.00691 0.01865 0.00061 22 3PX 0.00652 0.00045 -0.00103 0.00329 0.00056 23 3PY 0.00233 -0.00067 0.00031 0.00516 0.00031 24 3PZ 0.00330 0.00023 -0.00048 0.00161 0.00035 25 4XX -0.00019 -0.00022 -0.00664 0.00634 -0.00014 26 4YY -0.00018 -0.00012 -0.00657 0.00611 -0.00010 27 4ZZ -0.00021 -0.00021 -0.00669 0.00643 -0.00006 28 4XY 0.00013 0.00014 0.00011 0.00000 -0.00006 29 4XZ 0.00003 -0.00001 0.00006 -0.00008 0.00007 30 4YZ 0.00007 0.00008 0.00006 0.00000 0.00003 31 3 C 1S 0.78990 0.60221 -0.01275 0.01150 -0.00705 32 2S 0.04256 0.03014 -0.00056 0.00047 -0.00043 33 2PX 0.00002 -0.00002 0.00007 0.00012 -0.00001 34 2PY 0.00087 0.00011 0.00000 0.00001 0.00001 35 2PZ 0.00013 -0.00004 0.00002 0.00010 -0.00005 36 3S -0.03325 -0.01055 0.00092 -0.00278 0.00224 37 3PX -0.00097 -0.00029 -0.00082 0.00043 0.00006 38 3PY -0.01062 0.00007 -0.00005 -0.00073 -0.00022 39 3PZ -0.00026 -0.00006 -0.00039 0.00022 0.00152 40 4XX -0.00660 -0.00546 -0.00004 0.00007 -0.00009 41 4YY -0.00627 -0.00522 0.00016 0.00002 0.00001 42 4ZZ -0.00650 -0.00547 0.00002 -0.00001 -0.00019 43 4XY 0.00000 -0.00002 0.00003 -0.00009 0.00001 44 4XZ 0.00001 0.00001 -0.00007 0.00010 -0.00001 45 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 46 4 C 1S 0.00779 0.00586 -0.00189 0.00214 0.70465 47 2S -0.00009 0.00012 -0.00041 0.00055 0.03545 48 2PX -0.00002 -0.00002 0.00014 -0.00013 0.00003 49 2PY 0.00006 -0.00004 -0.00011 -0.00004 0.00003 50 2PZ -0.00050 0.00001 0.00010 -0.00013 -0.00019 51 3S 0.01071 0.00200 0.00071 -0.00185 -0.01024 52 3PX -0.00027 0.00003 -0.00064 0.00138 -0.00016 53 3PY 0.00060 -0.00057 0.00023 -0.00095 0.00096 54 3PZ -0.00423 -0.00085 -0.00070 0.00079 0.00091 55 4XX -0.00012 -0.00017 -0.00010 0.00008 -0.00627 56 4YY -0.00014 -0.00015 -0.00010 0.00009 -0.00666 57 4ZZ -0.00008 -0.00025 0.00001 0.00004 -0.00641 58 4XY -0.00003 -0.00002 0.00002 0.00004 0.00001 59 4XZ -0.00001 -0.00001 0.00005 -0.00004 -0.00001 60 4YZ -0.00015 -0.00013 0.00000 0.00006 -0.00009 61 5 C 1S -0.00597 0.00771 -0.00189 -0.00214 0.69952 62 2S 0.00012 0.00010 -0.00041 -0.00055 0.03519 63 2PX 0.00001 -0.00002 0.00014 0.00013 0.00003 64 2PY 0.00007 0.00002 0.00011 -0.00004 -0.00003 65 2PZ 0.00048 -0.00012 0.00010 0.00013 -0.00019 66 3S -0.00981 0.00476 0.00071 0.00185 -0.01010 67 3PX 0.00027 -0.00004 -0.00064 -0.00138 -0.00016 68 3PY 0.00073 0.00039 -0.00023 -0.00095 -0.00098 69 3PZ 0.00386 -0.00194 -0.00070 -0.00079 0.00090 70 4XX 0.00007 -0.00020 -0.00010 -0.00008 -0.00622 71 4YY 0.00010 -0.00018 -0.00010 -0.00009 -0.00661 72 4ZZ 0.00001 -0.00026 0.00001 -0.00004 -0.00637 73 4XY -0.00002 0.00003 -0.00002 0.00004 -0.00001 74 4XZ 0.00000 -0.00001 0.00005 0.00004 -0.00001 75 4YZ -0.00011 0.00016 0.00000 0.00006 0.00009 76 6 C 1S -0.60283 0.78943 -0.01276 -0.01151 -0.00700 77 2S -0.03309 0.04031 -0.00056 -0.00047 -0.00043 78 2PX -0.00002 -0.00002 0.00007 -0.00012 -0.00001 79 2PY 0.00081 -0.00034 0.00000 0.00001 -0.00001 80 2PZ -0.00014 0.00000 0.00002 -0.00010 -0.00005 81 3S 0.02928 -0.01896 0.00092 0.00278 0.00223 82 3PX 0.00085 -0.00054 -0.00082 -0.00043 0.00006 83 3PY -0.01026 0.00274 0.00005 -0.00073 0.00021 84 3PZ 0.00023 -0.00013 -0.00039 -0.00022 0.00151 85 4XX 0.00492 -0.00701 -0.00004 -0.00007 -0.00009 86 4YY 0.00467 -0.00670 0.00016 -0.00002 0.00001 87 4ZZ 0.00482 -0.00700 0.00002 0.00001 -0.00019 88 4XY 0.00000 0.00002 -0.00003 -0.00009 -0.00001 89 4XZ -0.00001 0.00001 -0.00007 -0.00010 -0.00001 90 4YZ 0.00003 0.00000 -0.00002 -0.00004 0.00003 91 7 H 1S -0.00013 0.00000 -0.00006 0.00003 -0.00015 92 2S -0.00017 0.00185 -0.00004 0.00010 -0.00023 93 8 H 1S 0.00009 -0.00013 -0.00039 0.00039 0.00006 94 2S 0.00167 0.00005 0.00111 -0.00013 0.00026 95 9 H 1S -0.00012 -0.00010 -0.00039 -0.00039 0.00006 96 2S -0.00159 0.00049 0.00111 0.00013 0.00026 97 10 H 1S 0.00012 -0.00003 -0.00006 -0.00003 -0.00015 98 2S 0.00066 0.00174 -0.00004 -0.00010 -0.00023 99 11 H 1S 0.00031 -0.00014 -0.00012 -0.00025 -0.00012 100 2S 0.00017 -0.00010 -0.00007 -0.00017 0.00172 101 12 H 1S 0.00033 -0.00019 0.00002 0.00006 -0.00010 102 2S 0.00004 -0.00006 0.00054 0.00075 0.00200 103 13 H 1S -0.00033 -0.00006 -0.00012 0.00025 -0.00012 104 2S -0.00019 -0.00005 -0.00007 0.00017 0.00174 105 14 H 1S -0.00037 -0.00010 0.00002 -0.00006 -0.00010 106 2S -0.00005 -0.00004 0.00054 -0.00075 0.00201 107 15 C 1S -0.00187 -0.00132 0.00002 -0.00001 0.00002 108 2S -0.00125 -0.00028 -0.00021 0.00020 -0.00023 109 2PX -0.00026 -0.00002 0.00008 -0.00009 0.00005 110 2PY 0.00007 -0.00009 -0.00001 -0.00005 -0.00012 111 2PZ 0.00008 -0.00006 0.00005 -0.00005 -0.00016 112 3S 0.01531 0.00206 0.00026 -0.00025 0.00071 113 3PX -0.00270 -0.00056 -0.00130 0.00200 0.00014 114 3PY 0.00190 -0.00070 0.00017 -0.00048 0.00017 115 3PZ 0.00528 0.00057 -0.00038 0.00136 0.00096 116 4XX -0.00002 -0.00017 -0.00004 0.00006 -0.00004 117 4YY -0.00015 -0.00013 -0.00008 0.00009 -0.00011 118 4ZZ -0.00015 -0.00017 -0.00009 0.00008 -0.00002 119 4XY -0.00013 -0.00012 0.00004 0.00005 0.00001 120 4XZ 0.00008 0.00006 -0.00010 0.00006 0.00001 121 4YZ 0.00010 0.00005 0.00004 -0.00001 -0.00004 122 16 O 1S 0.00005 -0.00001 -0.00006 0.00007 0.00007 123 2S 0.00029 -0.00005 -0.00027 0.00030 0.00032 124 2PX 0.00003 0.00003 0.00004 -0.00004 -0.00003 125 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00001 126 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00002 127 3S -0.00243 0.00014 0.00146 -0.00188 -0.00180 128 3PX 0.00127 0.00005 -0.00048 0.00065 0.00037 129 3PY -0.00038 0.00009 0.00016 -0.00004 -0.00041 130 3PZ 0.00000 0.00021 -0.00025 0.00028 -0.00022 131 4XX -0.00004 -0.00003 -0.00012 0.00011 0.00017 132 4YY 0.00009 -0.00007 -0.00018 0.00021 0.00014 133 4ZZ 0.00018 0.00000 -0.00018 0.00019 0.00022 134 4XY 0.00010 0.00001 -0.00004 0.00003 0.00004 135 4XZ -0.00004 -0.00004 0.00003 -0.00002 0.00001 136 4YZ -0.00003 -0.00002 -0.00002 0.00001 -0.00003 137 17 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 138 2S 0.00003 0.00021 -0.00008 0.00000 -0.00013 139 2PX -0.00001 -0.00010 0.00000 0.00000 0.00009 140 2PY -0.00011 0.00002 0.00000 0.00002 0.00000 141 2PZ 0.00001 0.00007 0.00003 0.00000 -0.00011 142 3S -0.00013 -0.00094 0.00027 0.00000 0.00145 143 3PX 0.00012 0.00089 0.00008 0.00000 -0.00089 144 3PY 0.00033 -0.00004 0.00000 0.00011 0.00000 145 3PZ -0.00004 -0.00033 -0.00004 0.00000 0.00030 146 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 147 4YY 0.00001 0.00006 0.00002 0.00000 -0.00004 148 4ZZ 0.00001 0.00007 -0.00004 0.00000 -0.00005 149 4XY 0.00002 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00005 151 4YZ -0.00003 0.00000 0.00000 -0.00002 0.00000 152 18 C 1S 0.00146 -0.00177 0.00002 0.00001 0.00002 153 2S 0.00113 -0.00060 -0.00021 -0.00020 -0.00022 154 2PX 0.00024 -0.00009 0.00008 0.00009 0.00005 155 2PY 0.00010 0.00007 0.00001 -0.00005 0.00012 156 2PZ -0.00009 -0.00003 0.00005 0.00005 -0.00016 157 3S -0.01422 0.00603 0.00026 0.00025 0.00069 158 3PX 0.00246 -0.00126 -0.00130 -0.00200 0.00014 159 3PY 0.00201 0.00017 -0.00017 -0.00048 -0.00017 160 3PZ -0.00494 0.00194 -0.00038 -0.00136 0.00094 161 4XX -0.00002 -0.00017 -0.00004 -0.00006 -0.00004 162 4YY 0.00011 -0.00017 -0.00008 -0.00009 -0.00011 163 4ZZ 0.00010 -0.00020 -0.00009 -0.00008 -0.00002 164 4XY -0.00010 0.00015 -0.00004 0.00005 -0.00001 165 4XZ -0.00006 0.00007 -0.00010 -0.00006 0.00001 166 4YZ 0.00009 -0.00007 -0.00004 -0.00001 0.00004 167 19 H 1S 0.00002 0.00014 0.00003 0.00000 -0.00012 168 2S 0.00004 0.00033 -0.00011 0.00000 -0.00068 169 20 H 1S -0.00001 -0.00004 -0.00002 0.00000 0.00002 170 2S -0.00005 -0.00038 -0.00007 0.00000 0.00030 171 21 O 1S -0.00005 0.00000 -0.00006 -0.00007 0.00007 172 2S -0.00030 0.00003 -0.00027 -0.00030 0.00032 173 2PX -0.00002 0.00003 0.00004 0.00004 -0.00003 174 2PY -0.00001 -0.00001 0.00001 -0.00001 -0.00001 175 2PZ -0.00004 -0.00002 0.00003 0.00003 0.00002 176 3S 0.00239 -0.00050 0.00146 0.00188 -0.00179 177 3PX -0.00121 0.00039 -0.00048 -0.00065 0.00036 178 3PY -0.00039 0.00002 -0.00016 -0.00004 0.00041 179 3PZ 0.00006 0.00021 -0.00025 -0.00028 -0.00023 180 4XX 0.00003 -0.00004 -0.00012 -0.00011 0.00017 181 4YY -0.00011 -0.00004 -0.00018 -0.00021 0.00014 182 4ZZ -0.00018 0.00004 -0.00018 -0.00019 0.00022 183 4XY 0.00009 -0.00004 0.00004 0.00003 -0.00004 184 4XZ 0.00003 -0.00005 0.00003 0.00002 0.00001 185 4YZ -0.00002 0.00003 0.00002 0.00001 0.00003 186 22 H 1S 0.00020 -0.00011 -0.00013 -0.00024 0.00005 187 2S -0.00070 0.00014 -0.00008 -0.00027 0.00052 188 23 H 1S -0.00022 -0.00005 -0.00013 0.00024 0.00005 189 2S 0.00072 -0.00006 -0.00008 0.00027 0.00053 11 12 13 14 15 O O O O O Eigenvalues -- -10.18241 -1.08215 -0.99185 -0.86266 -0.75234 1 1 C 1S 0.00185 -0.00217 0.00092 -0.08388 0.04523 2 2S -0.00035 0.00601 -0.00428 0.15903 -0.08617 3 2PX -0.00012 0.00315 -0.00221 0.04277 0.00783 4 2PY -0.00004 -0.00090 -0.00152 -0.03797 0.02967 5 2PZ -0.00003 0.00074 -0.00042 0.02163 -0.01284 6 3S 0.00357 -0.00265 0.02106 0.09172 -0.06900 7 3PX 0.00161 -0.00386 0.01155 -0.00099 0.00071 8 3PY -0.00172 0.00058 -0.01212 -0.00003 0.00088 9 3PZ 0.00088 -0.00055 0.00279 -0.00067 -0.00292 10 4XX -0.00014 0.00025 -0.00017 0.00033 0.00306 11 4YY -0.00014 0.00027 -0.00004 0.00234 -0.00195 12 4ZZ -0.00007 0.00029 -0.00031 -0.00626 0.00286 13 4XY -0.00001 -0.00006 -0.00035 -0.00072 0.00076 14 4XZ 0.00008 0.00022 -0.00007 0.00513 -0.00275 15 4YZ -0.00007 0.00001 -0.00006 -0.00028 0.00082 16 2 C 1S -0.00184 -0.00217 -0.00091 -0.08387 0.04546 17 2S 0.00035 0.00601 0.00428 0.15902 -0.08662 18 2PX 0.00012 0.00315 0.00221 0.04277 0.00762 19 2PY -0.00004 0.00090 -0.00152 0.03797 -0.02938 20 2PZ 0.00003 0.00074 0.00042 0.02163 -0.01295 21 3S -0.00357 -0.00265 -0.02106 0.09171 -0.06930 22 3PX -0.00161 -0.00386 -0.01155 -0.00099 0.00071 23 3PY -0.00172 -0.00058 -0.01212 0.00003 -0.00082 24 3PZ -0.00088 -0.00055 -0.00279 -0.00067 -0.00293 25 4XX 0.00014 0.00025 0.00016 0.00033 0.00304 26 4YY 0.00014 0.00027 0.00004 0.00234 -0.00193 27 4ZZ 0.00007 0.00029 0.00031 -0.00626 0.00287 28 4XY -0.00001 0.00006 -0.00035 0.00072 -0.00074 29 4XZ -0.00008 0.00022 0.00007 0.00513 -0.00278 30 4YZ -0.00007 -0.00001 -0.00006 0.00028 -0.00081 31 3 C 1S 0.00707 -0.00929 -0.01050 -0.09067 0.00536 32 2S 0.00020 0.01628 0.01494 0.16419 -0.00873 33 2PX -0.00004 0.01093 0.01311 -0.00743 0.05700 34 2PY -0.00005 0.00466 0.00114 0.04479 -0.00535 35 2PZ -0.00021 -0.00323 -0.00425 -0.00515 -0.04825 36 3S -0.00129 0.00949 0.03472 0.14285 -0.01207 37 3PX 0.00040 0.00002 0.00938 -0.00203 0.00864 38 3PY 0.00062 0.00232 0.01385 0.02679 -0.00607 39 3PZ -0.00156 -0.00130 0.00322 -0.00195 -0.01421 40 4XX 0.00003 0.00230 0.00304 -0.00177 0.00322 41 4YY 0.00002 0.00001 -0.00044 0.00067 -0.00033 42 4ZZ 0.00013 -0.00004 -0.00053 -0.00148 -0.00203 43 4XY 0.00001 0.00095 0.00110 -0.00139 0.00465 44 4XZ 0.00001 -0.00131 -0.00131 0.00059 -0.00555 45 4YZ 0.00003 -0.00053 -0.00043 -0.00081 -0.00355 46 4 C 1S -0.69975 -0.00410 -0.00285 -0.06448 0.06288 47 2S -0.03588 0.00622 0.00453 0.12030 -0.11989 48 2PX -0.00001 0.00211 0.00221 -0.00394 0.01047 49 2PY -0.00005 0.00007 -0.00217 0.01692 -0.02257 50 2PZ 0.00025 -0.00344 -0.00253 -0.03761 -0.00442 51 3S 0.01872 0.00409 -0.00380 0.08160 -0.09671 52 3PX 0.00005 0.00195 0.00009 -0.00092 0.00162 53 3PY 0.00286 0.00159 0.00151 0.00078 -0.00624 54 3PZ -0.00150 -0.00250 0.00175 -0.00027 -0.00155 55 4XX 0.00598 0.00001 0.00040 -0.00215 0.00031 56 4YY 0.00595 -0.00024 -0.00047 0.00103 -0.00176 57 4ZZ 0.00609 0.00018 0.00012 0.00229 0.00278 58 4XY 0.00001 -0.00005 -0.00009 0.00002 -0.00003 59 4XZ 0.00002 -0.00048 -0.00055 0.00050 -0.00096 60 4YZ -0.00003 0.00018 0.00023 -0.00011 0.00116 61 5 C 1S 0.70488 -0.00410 0.00285 -0.06448 0.06261 62 2S 0.03614 0.00622 -0.00453 0.12031 -0.11937 63 2PX 0.00001 0.00211 -0.00221 -0.00394 0.01046 64 2PY -0.00005 -0.00007 -0.00217 -0.01692 0.02283 65 2PZ -0.00025 -0.00345 0.00253 -0.03761 -0.00464 66 3S -0.01880 0.00410 0.00380 0.08161 -0.09627 67 3PX -0.00005 0.00195 -0.00009 -0.00092 0.00162 68 3PY 0.00286 -0.00159 0.00151 -0.00078 0.00632 69 3PZ 0.00151 -0.00250 -0.00175 -0.00027 -0.00158 70 4XX -0.00603 0.00001 -0.00040 -0.00215 0.00031 71 4YY -0.00600 -0.00024 0.00047 0.00103 -0.00179 72 4ZZ -0.00614 0.00018 -0.00012 0.00229 0.00281 73 4XY 0.00001 0.00005 -0.00009 -0.00001 0.00003 74 4XZ -0.00002 -0.00048 0.00055 0.00050 -0.00096 75 4YZ -0.00003 -0.00018 0.00024 0.00011 -0.00118 76 6 C 1S -0.00713 -0.00930 0.01050 -0.09069 0.00476 77 2S -0.00020 0.01629 -0.01495 0.16422 -0.00757 78 2PX 0.00004 0.01094 -0.01311 -0.00742 0.05701 79 2PY -0.00005 -0.00466 0.00114 -0.04479 0.00535 80 2PZ 0.00021 -0.00323 0.00426 -0.00516 -0.04827 81 3S 0.00131 0.00949 -0.03472 0.14287 -0.01109 82 3PX -0.00040 0.00002 -0.00938 -0.00203 0.00861 83 3PY 0.00062 -0.00231 0.01385 -0.02679 0.00606 84 3PZ 0.00157 -0.00130 -0.00322 -0.00195 -0.01424 85 4XX -0.00003 0.00230 -0.00304 -0.00176 0.00321 86 4YY -0.00002 0.00001 0.00044 0.00067 -0.00033 87 4ZZ -0.00013 -0.00004 0.00053 -0.00148 -0.00203 88 4XY 0.00001 -0.00095 0.00110 0.00139 -0.00465 89 4XZ -0.00001 -0.00131 0.00131 0.00059 -0.00555 90 4YZ 0.00003 0.00053 -0.00043 0.00081 0.00355 91 7 H 1S 0.00011 0.00269 0.00433 0.03613 -0.00160 92 2S 0.00047 0.00214 0.00482 0.00905 -0.00169 93 8 H 1S -0.00009 0.00042 -0.00003 0.02921 -0.02387 94 2S -0.00068 -0.00139 -0.00477 -0.00059 -0.00483 95 9 H 1S 0.00009 0.00042 0.00003 0.02921 -0.02373 96 2S 0.00068 -0.00139 0.00477 -0.00059 -0.00480 97 10 H 1S -0.00011 0.00269 -0.00433 0.03614 -0.00122 98 2S -0.00047 0.00214 -0.00482 0.00904 -0.00161 99 11 H 1S 0.00021 0.00096 -0.00081 0.02847 -0.04017 100 2S 0.00185 0.00137 -0.00065 0.00089 -0.01018 101 12 H 1S 0.00024 0.00256 -0.00300 0.02732 -0.03466 102 2S 0.00198 0.00205 -0.00262 -0.00004 -0.00928 103 13 H 1S -0.00021 0.00096 0.00081 0.02847 -0.04034 104 2S -0.00184 0.00137 0.00065 0.00089 -0.01021 105 14 H 1S -0.00024 0.00256 0.00300 0.02732 -0.03482 106 2S -0.00197 0.00205 0.00262 -0.00004 -0.00930 107 15 C 1S 0.00002 -0.05305 -0.04542 -0.05738 -0.10436 108 2S 0.00055 0.09769 0.09332 0.11108 0.20743 109 2PX -0.00002 0.05820 0.06313 -0.05034 0.01781 110 2PY -0.00003 0.00749 -0.03485 0.01742 0.03409 111 2PZ 0.00020 0.02904 0.03087 0.01519 -0.01741 112 3S -0.00338 0.03691 -0.01259 0.06913 0.16420 113 3PX -0.00016 -0.00427 -0.01610 -0.00737 -0.00408 114 3PY -0.00090 0.00320 -0.01272 0.00447 0.01325 115 3PZ -0.00245 -0.00084 -0.02255 -0.00119 -0.00308 116 4XX 0.00008 0.00718 0.00933 -0.00179 -0.00526 117 4YY 0.00011 -0.00159 -0.00861 0.00116 0.00311 118 4ZZ 0.00008 -0.00274 -0.00075 -0.00115 -0.00366 119 4XY 0.00001 -0.00156 -0.00513 0.00074 -0.00162 120 4XZ 0.00001 0.00774 0.00811 -0.00458 0.00132 121 4YZ -0.00006 0.00011 -0.00185 0.00056 0.00130 122 16 O 1S -0.00001 -0.13097 -0.15110 0.02218 0.00805 123 2S -0.00007 0.28232 0.32921 -0.04953 -0.01898 124 2PX -0.00001 -0.02486 -0.03479 -0.03471 -0.11609 125 2PY 0.00005 0.08270 0.05556 -0.02054 -0.03967 126 2PZ 0.00002 0.00441 0.00030 -0.01506 -0.07690 127 3S 0.00092 0.29059 0.35901 -0.05751 -0.02153 128 3PX -0.00055 -0.01363 -0.03130 -0.01524 -0.05218 129 3PY -0.00005 0.04970 0.03362 -0.01136 -0.01886 130 3PZ -0.00007 0.00248 -0.00424 -0.00671 -0.03507 131 4XX 0.00007 0.00099 0.00276 0.00346 0.00603 132 4YY -0.00002 0.00591 -0.00184 -0.00249 -0.00599 133 4ZZ -0.00004 -0.00628 -0.00650 0.00065 -0.00042 134 4XY -0.00001 -0.00033 -0.00214 -0.00330 -0.00908 135 4XZ -0.00004 0.00609 0.00647 0.00013 0.00264 136 4YZ -0.00003 0.00363 0.00166 -0.00197 -0.00683 137 17 C 1S 0.00000 -0.08661 0.00000 0.03486 0.10034 138 2S 0.00000 0.16720 0.00000 -0.07090 -0.20761 139 2PX 0.00000 -0.06520 0.00000 0.00802 -0.01145 140 2PY -0.00005 0.00000 -0.13230 -0.00001 -0.00014 141 2PZ 0.00000 -0.05554 -0.00001 0.01563 0.00042 142 3S 0.00001 0.03288 0.00000 -0.03727 -0.15101 143 3PX 0.00000 0.01020 0.00000 -0.00368 -0.00399 144 3PY -0.00023 0.00000 -0.00861 0.00000 -0.00002 145 3PZ 0.00000 0.01304 0.00000 -0.00178 -0.00814 146 4XX 0.00000 -0.00083 0.00000 0.00217 0.00467 147 4YY 0.00000 0.00792 0.00000 -0.00250 -0.00212 148 4ZZ 0.00000 -0.00446 0.00000 0.00143 0.00348 149 4XY 0.00003 0.00000 0.01862 0.00000 0.00001 150 4XZ 0.00000 0.00849 0.00000 -0.00114 0.00254 151 4YZ 0.00002 0.00000 0.01690 0.00000 0.00001 152 18 C 1S -0.00002 -0.05305 0.04543 -0.05739 -0.10461 153 2S -0.00055 0.09769 -0.09332 0.11110 0.20790 154 2PX 0.00002 0.05820 -0.06313 -0.05036 0.01752 155 2PY -0.00003 -0.00750 -0.03485 -0.01741 -0.03385 156 2PZ -0.00020 0.02904 -0.03088 0.01519 -0.01732 157 3S 0.00339 0.03691 0.01259 0.06914 0.16463 158 3PX 0.00016 -0.00427 0.01610 -0.00737 -0.00413 159 3PY -0.00090 -0.00320 -0.01273 -0.00447 -0.01322 160 3PZ 0.00245 -0.00084 0.02255 -0.00119 -0.00305 161 4XX -0.00008 0.00718 -0.00933 -0.00179 -0.00525 162 4YY -0.00011 -0.00159 0.00861 0.00115 0.00308 163 4ZZ -0.00008 -0.00274 0.00075 -0.00115 -0.00365 164 4XY 0.00001 0.00156 -0.00513 -0.00075 0.00160 165 4XZ -0.00001 0.00774 -0.00811 -0.00458 0.00129 166 4YZ -0.00006 -0.00011 -0.00184 -0.00056 -0.00129 167 19 H 1S 0.00000 0.02675 0.00000 -0.01411 -0.06316 168 2S 0.00000 -0.00320 0.00000 0.00174 -0.01393 169 20 H 1S 0.00000 0.02592 0.00000 -0.01764 -0.06726 170 2S 0.00000 0.00182 0.00000 -0.00177 -0.01691 171 21 O 1S 0.00001 -0.13097 0.15110 0.02219 0.00818 172 2S 0.00007 0.28232 -0.32921 -0.04955 -0.01926 173 2PX 0.00001 -0.02487 0.03479 -0.03471 -0.11629 174 2PY 0.00005 -0.08270 0.05555 0.02055 0.03978 175 2PZ -0.00002 0.00440 -0.00029 -0.01506 -0.07697 176 3S -0.00093 0.29059 -0.35900 -0.05754 -0.02189 177 3PX 0.00056 -0.01363 0.03130 -0.01525 -0.05226 178 3PY -0.00005 -0.04970 0.03361 0.01137 0.01891 179 3PZ 0.00007 0.00247 0.00424 -0.00671 -0.03510 180 4XX -0.00007 0.00099 -0.00276 0.00346 0.00605 181 4YY 0.00002 0.00591 0.00184 -0.00250 -0.00600 182 4ZZ 0.00004 -0.00628 0.00650 0.00065 -0.00042 183 4XY -0.00001 0.00033 -0.00214 0.00330 0.00909 184 4XZ 0.00004 0.00609 -0.00647 0.00013 0.00264 185 4YZ -0.00003 -0.00363 0.00166 0.00197 0.00683 186 22 H 1S 0.00007 0.01519 -0.01735 0.02645 0.06730 187 2S 0.00091 0.00002 0.00339 0.00089 0.01591 188 23 H 1S -0.00007 0.01519 0.01735 0.02645 0.06714 189 2S -0.00090 0.00002 -0.00339 0.00089 0.01588 16 17 18 19 20 O O O O O Eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61847 -0.59221 1 1 C 1S -0.04819 -0.11340 0.04834 -0.00593 0.02809 2 2S 0.09352 0.21922 -0.09592 0.01083 -0.05597 3 2PX 0.04183 -0.00723 0.06563 -0.00555 0.06033 4 2PY 0.05982 -0.07842 0.05758 0.00780 0.09318 5 2PZ 0.02158 -0.01339 0.01382 0.01415 0.04108 6 3S 0.06025 0.16896 -0.09028 0.01662 -0.04983 7 3PX 0.00070 -0.00201 0.01764 0.00254 0.01769 8 3PY 0.01354 -0.00513 0.00523 0.00241 0.02065 9 3PZ 0.00026 -0.00422 0.00114 0.00650 0.01309 10 4XX 0.00507 -0.00427 0.00589 -0.00109 0.00413 11 4YY -0.00452 0.00536 -0.00346 -0.00053 -0.00169 12 4ZZ -0.00190 -0.01066 0.00294 0.00105 0.00293 13 4XY 0.00353 -0.00300 0.00215 -0.00056 0.00447 14 4XZ 0.00557 0.00307 -0.00125 0.00183 0.00246 15 4YZ 0.00187 -0.00120 0.00160 0.00113 0.00191 16 2 C 1S 0.04801 -0.11339 0.04833 0.00593 0.02799 17 2S -0.09318 0.21920 -0.09590 -0.01084 -0.05577 18 2PX -0.04186 -0.00723 0.06563 0.00557 0.06033 19 2PY 0.05994 0.07843 -0.05760 0.00781 -0.09333 20 2PZ -0.02152 -0.01339 0.01383 -0.01415 0.04107 21 3S -0.05998 0.16895 -0.09027 -0.01663 -0.04966 22 3PX -0.00070 -0.00201 0.01764 -0.00253 0.01768 23 3PY 0.01355 0.00513 -0.00524 0.00241 -0.02071 24 3PZ -0.00024 -0.00422 0.00114 -0.00650 0.01308 25 4XX -0.00508 -0.00427 0.00589 0.00109 0.00413 26 4YY 0.00453 0.00536 -0.00346 0.00053 -0.00170 27 4ZZ 0.00189 -0.01066 0.00294 -0.00105 0.00292 28 4XY 0.00353 0.00300 -0.00215 -0.00056 -0.00447 29 4XZ -0.00555 0.00307 -0.00125 -0.00183 0.00246 30 4YZ 0.00187 0.00121 -0.00160 0.00113 -0.00191 31 3 C 1S 0.12155 0.00581 -0.04700 0.00698 -0.08607 32 2S -0.23433 -0.01277 0.09377 -0.01402 0.17567 33 2PX 0.00086 -0.05472 0.03981 0.05801 -0.01222 34 2PY 0.00058 0.00765 0.00355 0.00152 -0.08340 35 2PZ 0.00204 -0.07218 -0.03953 -0.10272 0.00607 36 3S -0.20006 -0.00382 0.08989 -0.01053 0.17557 37 3PX 0.00599 -0.00767 0.00243 0.01588 -0.00001 38 3PY -0.00237 0.00747 0.00204 0.00185 -0.02833 39 3PZ 0.00441 -0.01396 -0.01116 -0.03413 0.00005 40 4XX 0.00247 0.00475 -0.00424 0.00544 -0.00468 41 4YY 0.00110 0.00071 0.00166 -0.00016 0.00342 42 4ZZ 0.00124 -0.00570 -0.00341 -0.00458 -0.00753 43 4XY 0.00026 -0.00533 0.00429 0.00186 -0.00091 44 4XZ -0.00001 0.00324 -0.00299 -0.00542 0.00108 45 4YZ 0.00006 -0.00632 -0.00248 -0.00353 0.00160 46 4 C 1S 0.05608 0.10449 0.03463 0.07898 0.03600 47 2S -0.10719 -0.19903 -0.06701 -0.15818 -0.07268 48 2PX 0.00312 -0.01209 0.01383 0.00897 -0.00914 49 2PY 0.05239 -0.03586 -0.02283 0.07876 -0.06595 50 2PZ 0.04293 -0.00998 -0.04349 -0.00835 -0.08110 51 3S -0.09100 -0.17727 -0.06890 -0.15191 -0.07258 52 3PX -0.00019 -0.00635 0.00638 0.00251 -0.00277 53 3PY 0.01558 -0.00654 -0.00550 0.02472 -0.02150 54 3PZ 0.00670 -0.00058 -0.01045 -0.00650 -0.02663 55 4XX -0.00009 0.00079 -0.00146 -0.00425 -0.00251 56 4YY 0.00673 -0.00314 -0.00148 0.00887 -0.00223 57 4ZZ -0.00613 0.00403 0.00491 -0.00028 0.00722 58 4XY -0.00021 0.00006 0.00022 -0.00070 0.00006 59 4XZ -0.00047 0.00137 -0.00013 -0.00052 0.00087 60 4YZ -0.00318 0.00170 0.00147 0.00197 0.00454 61 5 C 1S -0.05640 0.10448 0.03466 -0.07898 0.03590 62 2S 0.10780 -0.19901 -0.06708 0.15818 -0.07247 63 2PX -0.00316 -0.01208 0.01384 -0.00896 -0.00911 64 2PY 0.05228 0.03587 0.02280 0.07874 0.06606 65 2PZ -0.04290 -0.00999 -0.04348 0.00835 -0.08106 66 3S 0.09150 -0.17724 -0.06896 0.15190 -0.07236 67 3PX 0.00018 -0.00635 0.00638 -0.00251 -0.00275 68 3PY 0.01555 0.00655 0.00548 0.02471 0.02154 69 3PZ -0.00670 -0.00058 -0.01045 0.00651 -0.02661 70 4XX 0.00009 0.00079 -0.00146 0.00425 -0.00250 71 4YY -0.00672 -0.00314 -0.00148 -0.00887 -0.00224 72 4ZZ 0.00611 0.00403 0.00491 0.00028 0.00722 73 4XY -0.00021 -0.00006 -0.00022 -0.00070 -0.00006 74 4XZ 0.00047 0.00137 -0.00013 0.00052 0.00087 75 4YZ -0.00318 -0.00170 -0.00148 0.00197 -0.00454 76 6 C 1S -0.12157 0.00578 -0.04699 -0.00697 -0.08604 77 2S 0.23437 -0.01271 0.09375 0.01400 0.17561 78 2PX -0.00111 -0.05472 0.03984 -0.05800 -0.01210 79 2PY 0.00056 -0.00764 -0.00356 0.00148 0.08340 80 2PZ -0.00180 -0.07218 -0.03958 0.10272 0.00622 81 3S 0.20011 -0.00377 0.08986 0.01051 0.17551 82 3PX -0.00603 -0.00767 0.00244 -0.01588 0.00002 83 3PY -0.00239 -0.00746 -0.00204 0.00183 0.02833 84 3PZ -0.00434 -0.01396 -0.01117 0.03413 0.00009 85 4XX -0.00249 0.00475 -0.00424 -0.00544 -0.00468 86 4YY -0.00110 0.00071 0.00166 0.00016 0.00342 87 4ZZ -0.00123 -0.00570 -0.00341 0.00458 -0.00753 88 4XY 0.00028 0.00532 -0.00429 0.00186 0.00091 89 4XZ 0.00003 0.00324 -0.00299 0.00542 0.00108 90 4YZ 0.00004 0.00632 0.00248 -0.00352 -0.00161 91 7 H 1S -0.07730 -0.00547 0.03277 -0.00571 0.10610 92 2S -0.01784 0.00025 0.00990 -0.00193 0.04868 93 8 H 1S -0.02931 0.06290 -0.04526 -0.00606 -0.02594 94 2S -0.00580 0.01354 -0.01528 -0.00361 -0.00933 95 9 H 1S 0.02941 0.06291 -0.04527 0.00605 -0.02606 96 2S 0.00582 0.01355 -0.01528 0.00360 -0.00938 97 10 H 1S 0.07731 -0.00545 0.03275 0.00568 0.10608 98 2S 0.01785 0.00026 0.00989 0.00192 0.04867 99 11 H 1S 0.03509 -0.05968 -0.03573 0.07645 -0.03375 100 2S 0.00618 -0.01453 -0.01367 0.02893 -0.01489 101 12 H 1S 0.03457 -0.06649 -0.02299 0.07024 -0.03630 102 2S 0.00448 -0.01188 -0.00727 0.02788 -0.01468 103 13 H 1S -0.03489 -0.05969 -0.03570 -0.07645 -0.03385 104 2S -0.00612 -0.01453 -0.01366 -0.02893 -0.01493 105 14 H 1S -0.03438 -0.06650 -0.02297 -0.07023 -0.03641 106 2S -0.00443 -0.01188 -0.00726 -0.02788 -0.01472 107 15 C 1S 0.04920 0.01183 -0.03489 -0.08670 0.05230 108 2S -0.09562 -0.02335 0.06798 0.18243 -0.10833 109 2PX 0.05619 -0.00983 -0.13029 0.01028 -0.01770 110 2PY 0.04802 -0.00093 0.05575 -0.09176 -0.13804 111 2PZ -0.01846 -0.01891 -0.01790 -0.03079 0.08808 112 3S -0.08946 -0.02320 0.07714 0.16243 -0.10667 113 3PX 0.01145 -0.00339 -0.03427 -0.00721 0.00180 114 3PY 0.00601 -0.00028 0.01410 -0.02477 -0.04540 115 3PZ -0.00685 -0.00960 0.00150 -0.01956 0.02727 116 4XX -0.00124 0.00188 -0.00956 -0.00030 0.01144 117 4YY 0.00558 -0.00024 0.00296 -0.00999 -0.00461 118 4ZZ -0.00141 -0.00140 0.00102 0.00135 0.00091 119 4XY -0.00426 0.00018 0.00601 -0.00243 -0.00141 120 4XZ 0.00544 0.00073 -0.00856 0.00135 -0.00097 121 4YZ 0.00112 0.00009 0.00258 0.00327 -0.00527 122 16 O 1S -0.02482 -0.00418 0.05425 0.02184 -0.04105 123 2S 0.05569 0.00839 -0.12256 -0.05192 0.09513 124 2PX 0.04200 0.02907 0.09273 -0.14128 -0.01386 125 2PY 0.02003 0.01063 0.06020 -0.04559 -0.07351 126 2PZ 0.01590 0.00744 0.07693 -0.09935 0.01411 127 3S 0.07294 0.01694 -0.17580 -0.06198 0.13310 128 3PX 0.01600 0.01091 0.04337 -0.06692 -0.00150 129 3PY 0.00900 0.00658 0.02804 -0.01677 -0.03877 130 3PZ 0.00637 0.00161 0.03394 -0.04751 0.01117 131 4XX -0.00349 -0.00174 0.00053 0.00660 0.00099 132 4YY 0.00063 0.00118 0.00779 -0.00284 -0.00611 133 4ZZ -0.00083 -0.00062 0.00270 -0.00018 -0.00051 134 4XY 0.00156 0.00196 0.00497 -0.00520 0.00324 135 4XZ -0.00007 0.00052 -0.00013 0.00337 -0.00193 136 4YZ 0.00107 0.00079 0.00549 -0.00418 0.00165 137 17 C 1S -0.00025 -0.02072 -0.12139 -0.00003 0.04216 138 2S 0.00052 0.04278 0.25750 0.00005 -0.08875 139 2PX 0.00003 0.00630 0.07168 0.00002 -0.02175 140 2PY -0.05575 -0.00001 -0.00002 0.15584 -0.00003 141 2PZ 0.00000 -0.00912 0.06359 0.00003 -0.01677 142 3S 0.00038 0.03381 0.23670 0.00005 -0.08989 143 3PX 0.00001 0.00572 0.02413 0.00000 -0.00374 144 3PY -0.00728 0.00000 -0.00001 0.03930 -0.00001 145 3PZ 0.00002 0.00187 0.02855 0.00001 -0.00642 146 4XX -0.00001 -0.00161 0.00015 0.00000 -0.00273 147 4YY 0.00000 0.00073 -0.00980 0.00000 0.00876 148 4ZZ -0.00001 -0.00080 0.00031 0.00000 -0.00291 149 4XY 0.00454 0.00000 0.00000 -0.00993 0.00000 150 4XZ -0.00001 0.00009 -0.00696 0.00000 -0.00004 151 4YZ 0.00555 0.00000 0.00000 -0.01043 0.00000 152 18 C 1S -0.04868 0.01182 -0.03492 0.08666 0.05229 153 2S 0.09460 -0.02333 0.06803 -0.18236 -0.10830 154 2PX -0.05630 -0.00984 -0.13030 -0.01031 -0.01767 155 2PY 0.04820 0.00094 -0.05572 -0.09184 0.13804 156 2PZ 0.01856 -0.01891 -0.01791 0.03074 0.08811 157 3S 0.08865 -0.02319 0.07719 -0.16236 -0.10664 158 3PX -0.01143 -0.00339 -0.03427 0.00719 0.00181 159 3PY 0.00608 0.00028 -0.01409 -0.02480 0.04540 160 3PZ 0.00687 -0.00960 0.00148 0.01955 0.02729 161 4XX 0.00126 0.00188 -0.00956 0.00029 0.01144 162 4YY -0.00559 -0.00024 0.00296 0.00999 -0.00461 163 4ZZ 0.00143 -0.00140 0.00102 -0.00135 0.00091 164 4XY -0.00427 -0.00018 -0.00601 -0.00243 0.00141 165 4XZ -0.00544 0.00072 -0.00856 -0.00135 -0.00097 166 4YZ 0.00113 -0.00009 -0.00258 0.00326 0.00527 167 19 H 1S 0.00016 0.00756 0.11184 0.00003 -0.04301 168 2S 0.00004 -0.00558 0.03264 0.00001 -0.01832 169 20 H 1S 0.00017 0.01564 0.11429 0.00002 -0.04271 170 2S 0.00004 0.00256 0.03770 0.00001 -0.01680 171 21 O 1S 0.02478 -0.00417 0.05426 -0.02181 -0.04104 172 2S -0.05561 0.00838 -0.12257 0.05184 0.09511 173 2PX -0.04142 0.02906 0.09270 0.14131 -0.01393 174 2PY 0.01984 -0.01063 -0.06020 -0.04565 0.07353 175 2PZ -0.01551 0.00743 0.07690 0.09936 0.01409 176 3S -0.07285 0.01693 -0.17581 0.06187 0.13307 177 3PX -0.01574 0.01091 0.04336 0.06693 -0.00153 178 3PY 0.00891 -0.00658 -0.02804 -0.01680 0.03878 179 3PZ -0.00619 0.00161 0.03392 0.04752 0.01117 180 4XX 0.00346 -0.00173 0.00053 -0.00661 0.00099 181 4YY -0.00061 0.00118 0.00779 0.00285 -0.00611 182 4ZZ 0.00083 -0.00062 0.00270 0.00018 -0.00051 183 4XY 0.00152 -0.00196 -0.00497 -0.00520 -0.00323 184 4XZ 0.00005 0.00052 -0.00013 -0.00337 -0.00193 185 4YZ 0.00104 -0.00079 -0.00549 -0.00418 -0.00165 186 22 H 1S 0.03190 -0.00082 0.02669 -0.09269 -0.05623 187 2S 0.00701 -0.00154 0.00933 -0.03276 -0.02445 188 23 H 1S -0.03224 -0.00083 0.02666 0.09272 -0.05624 189 2S -0.00709 -0.00154 0.00933 0.03277 -0.02445 21 22 23 24 25 O O O O O Eigenvalues -- -0.58780 -0.52793 -0.50961 -0.49771 -0.48525 1 1 C 1S 0.08678 -0.00191 -0.01391 0.06735 -0.00310 2 2S -0.17603 0.00163 0.02932 -0.13733 0.00577 3 2PX -0.00257 -0.05359 -0.13280 0.08685 0.08800 4 2PY -0.11934 0.07981 0.02600 -0.09467 -0.14125 5 2PZ 0.00256 -0.03549 -0.09312 0.03271 0.02305 6 3S -0.15591 0.02328 0.03736 -0.14581 0.00524 7 3PX 0.00425 -0.01132 -0.04033 0.03027 0.03069 8 3PY -0.04639 0.02425 0.00919 -0.04288 -0.03658 9 3PZ 0.00537 -0.00921 -0.03190 0.00970 0.00552 10 4XX -0.00428 0.00097 0.00142 0.00026 -0.00261 11 4YY 0.00674 0.00071 0.00272 0.00552 -0.00005 12 4ZZ 0.00482 0.00031 -0.00228 0.00272 -0.00217 13 4XY 0.00271 0.00171 -0.00065 0.01124 -0.00116 14 4XZ -0.00613 -0.00015 -0.00019 -0.00435 -0.00274 15 4YZ 0.00165 0.00103 0.00016 0.00483 -0.00045 16 2 C 1S -0.08681 -0.00192 -0.01393 -0.06735 -0.00308 17 2S 0.17610 0.00164 0.02935 0.13732 0.00574 18 2PX 0.00249 -0.05360 -0.13282 -0.08680 0.08804 19 2PY -0.11923 -0.07981 -0.02601 -0.09461 0.14126 20 2PZ -0.00261 -0.03549 -0.09313 -0.03268 0.02307 21 3S 0.15597 0.02330 0.03740 0.14580 0.00521 22 3PX -0.00428 -0.01132 -0.04034 -0.03026 0.03070 23 3PY -0.04637 -0.02424 -0.00920 -0.04286 0.03659 24 3PZ -0.00539 -0.00921 -0.03191 -0.00969 0.00553 25 4XX 0.00427 0.00097 0.00142 -0.00026 -0.00261 26 4YY -0.00674 0.00071 0.00272 -0.00553 -0.00005 27 4ZZ -0.00483 0.00031 -0.00228 -0.00272 -0.00217 28 4XY 0.00272 -0.00171 0.00065 0.01124 0.00116 29 4XZ 0.00613 -0.00015 -0.00019 0.00435 -0.00274 30 4YZ 0.00165 -0.00103 -0.00016 0.00483 0.00045 31 3 C 1S -0.02366 -0.00274 0.00957 0.05893 0.01619 32 2S 0.04970 0.00780 -0.01406 -0.12501 -0.03872 33 2PX -0.10960 -0.02919 0.09260 -0.08852 0.04491 34 2PY -0.00299 -0.12715 -0.08298 0.04788 0.11451 35 2PZ -0.08945 -0.02650 -0.01335 0.02248 -0.03725 36 3S 0.04729 0.00121 -0.04781 -0.13721 -0.02718 37 3PX -0.03252 -0.00328 0.02377 -0.03182 0.03922 38 3PY -0.00437 -0.06438 -0.05308 0.03123 0.06624 39 3PZ -0.02758 -0.01192 -0.00294 0.01304 -0.00291 40 4XX 0.00344 -0.00053 0.00398 0.00730 0.00106 41 4YY 0.00153 0.00034 -0.00026 -0.00637 -0.00344 42 4ZZ -0.00692 0.00376 0.00048 0.00606 0.00079 43 4XY -0.00377 -0.00127 0.00437 -0.00285 -0.00370 44 4XZ 0.00581 -0.00225 0.00135 0.00425 -0.00175 45 4YZ -0.00313 0.00036 -0.00013 0.00046 -0.00111 46 4 C 1S 0.07199 -0.01422 0.00188 -0.03853 -0.00232 47 2S -0.14477 0.02898 -0.00574 0.07963 0.00649 48 2PX -0.02124 -0.03932 0.11800 -0.02363 0.03801 49 2PY 0.07237 -0.03946 -0.03776 -0.03635 0.06816 50 2PZ -0.02722 0.08525 0.04698 0.07492 -0.01060 51 3S -0.14909 0.03730 0.00122 0.08647 -0.01329 52 3PX -0.00958 -0.01949 0.05441 -0.00822 0.01058 53 3PY 0.02784 -0.01658 -0.00938 -0.01714 0.02868 54 3PZ -0.01399 0.03024 0.00742 0.03401 -0.00089 55 4XX -0.00468 0.00351 0.00414 0.00580 -0.00165 56 4YY 0.00820 0.00151 -0.00054 -0.00512 0.00055 57 4ZZ 0.00137 -0.00264 -0.00205 -0.00417 -0.00111 58 4XY 0.00169 0.00051 -0.00122 0.00164 -0.00118 59 4XZ 0.00191 -0.00046 0.00072 0.00011 0.00146 60 4YZ 0.00331 0.00223 0.00178 -0.00655 -0.00261 61 5 C 1S -0.07203 -0.01423 0.00190 0.03852 -0.00233 62 2S 0.14485 0.02899 -0.00578 -0.07962 0.00651 63 2PX 0.02126 -0.03931 0.11802 0.02359 0.03800 64 2PY 0.07230 0.03947 0.03773 -0.03638 -0.06815 65 2PZ 0.02732 0.08526 0.04696 -0.07493 -0.01058 66 3S 0.14917 0.03731 0.00119 -0.08647 -0.01328 67 3PX 0.00959 -0.01949 0.05442 0.00820 0.01058 68 3PY 0.02781 0.01658 0.00937 -0.01715 -0.02867 69 3PZ 0.01402 0.03024 0.00741 -0.03401 -0.00088 70 4XX 0.00469 0.00351 0.00414 -0.00581 -0.00165 71 4YY -0.00820 0.00151 -0.00053 0.00512 0.00055 72 4ZZ -0.00137 -0.00264 -0.00205 0.00417 -0.00111 73 4XY 0.00169 -0.00051 0.00122 0.00164 0.00118 74 4XZ -0.00191 -0.00046 0.00071 -0.00011 0.00146 75 4YZ 0.00331 -0.00223 -0.00178 -0.00655 0.00261 76 6 C 1S 0.02376 -0.00274 0.00955 -0.05892 0.01621 77 2S -0.04990 0.00779 -0.01402 0.12499 -0.03875 78 2PX 0.10963 -0.02919 0.09264 0.08852 0.04489 79 2PY -0.00310 0.12718 0.08298 0.04780 -0.11452 80 2PZ 0.08944 -0.02649 -0.01336 -0.02249 -0.03726 81 3S -0.04749 0.00121 -0.04778 0.13721 -0.02722 82 3PX 0.03252 -0.00327 0.02378 0.03182 0.03921 83 3PY -0.00441 0.06439 0.05309 0.03120 -0.06625 84 3PZ 0.02758 -0.01192 -0.00294 -0.01304 -0.00291 85 4XX -0.00344 -0.00053 0.00398 -0.00730 0.00106 86 4YY -0.00154 0.00034 -0.00025 0.00637 -0.00344 87 4ZZ 0.00692 0.00376 0.00048 -0.00606 0.00079 88 4XY -0.00378 0.00127 -0.00437 -0.00285 0.00370 89 4XZ -0.00581 -0.00225 0.00134 -0.00426 -0.00175 90 4YZ -0.00313 -0.00036 0.00013 0.00046 0.00111 91 7 H 1S 0.02237 0.06735 0.03432 -0.07905 -0.07773 92 2S 0.00846 0.03485 0.01618 -0.03652 -0.03870 93 8 H 1S 0.10299 0.04948 0.08933 0.13639 -0.08027 94 2S 0.04517 0.03325 0.05830 0.08352 -0.06144 95 9 H 1S -0.10295 0.04947 0.08930 -0.13643 -0.08023 96 2S -0.04515 0.03324 0.05828 -0.08355 -0.06142 97 10 H 1S -0.02249 0.06736 0.03434 0.07901 -0.07775 98 2S -0.00852 0.03485 0.01619 0.03649 -0.03870 99 11 H 1S 0.06660 0.05728 -0.02871 -0.07270 -0.03103 100 2S 0.02583 0.03325 -0.01079 -0.04264 -0.02397 101 12 H 1S 0.08124 0.01898 0.07393 -0.04727 0.00638 102 2S 0.03025 0.01074 0.05475 -0.02153 0.01480 103 13 H 1S -0.06656 0.05727 -0.02868 0.07271 -0.03104 104 2S -0.02581 0.03325 -0.01078 0.04264 -0.02398 105 14 H 1S -0.08120 0.01898 0.07395 0.04725 0.00637 106 2S -0.03023 0.01074 0.05476 0.02152 0.01479 107 15 C 1S 0.03673 -0.01145 -0.01173 -0.00549 0.00406 108 2S -0.07695 0.02552 0.02351 0.01247 -0.00644 109 2PX -0.04057 0.01145 -0.00079 0.13241 -0.06126 110 2PY 0.03938 -0.10770 -0.05844 -0.00201 -0.13223 111 2PZ -0.00798 -0.18011 0.07006 -0.03926 -0.01290 112 3S -0.07771 0.02852 0.04258 0.00942 -0.01657 113 3PX -0.01212 0.00702 -0.01233 0.04114 -0.02283 114 3PY 0.00976 -0.03911 -0.02242 -0.00307 -0.05531 115 3PZ -0.00271 -0.07427 0.04028 -0.01406 -0.01892 116 4XX 0.00213 -0.00271 -0.00452 0.00409 -0.00027 117 4YY 0.00453 0.00063 -0.00026 -0.00263 -0.00298 118 4ZZ -0.00191 0.00495 0.00339 -0.00218 0.00347 119 4XY 0.00402 -0.00024 -0.00063 -0.01093 -0.01190 120 4XZ -0.00154 -0.00251 0.00342 0.00769 -0.00303 121 4YZ 0.00029 -0.00137 -0.00232 0.00230 -0.00197 122 16 O 1S -0.01284 -0.00890 0.01126 -0.00526 -0.03923 123 2S 0.03019 0.01830 -0.02520 0.01138 0.08529 124 2PX 0.10715 0.06667 -0.12477 -0.12560 -0.00211 125 2PY 0.03177 -0.08474 -0.05530 -0.03914 -0.22853 126 2PZ 0.05820 -0.08948 0.08948 -0.12720 0.00598 127 3S 0.04172 0.03394 -0.04599 0.02463 0.15271 128 3PX 0.05086 0.03802 -0.06646 -0.06081 0.00230 129 3PY 0.01345 -0.04679 -0.03257 -0.01643 -0.13402 130 3PZ 0.02492 -0.04764 0.05484 -0.06571 0.00780 131 4XX -0.00403 0.00204 0.00464 0.00108 0.00653 132 4YY 0.00203 -0.00630 -0.00502 -0.00207 -0.01879 133 4ZZ 0.00015 0.00354 0.00361 -0.00028 0.00415 134 4XY 0.00384 0.00932 -0.00486 -0.00444 0.00762 135 4XZ -0.00069 0.00574 -0.00158 0.00234 0.00270 136 4YZ 0.00255 -0.00412 0.00727 -0.00490 0.00272 137 17 C 1S -0.00002 -0.01607 -0.01586 0.00000 0.00978 138 2S 0.00005 0.03547 0.03101 -0.00001 -0.02583 139 2PX 0.00001 0.18031 -0.05679 0.00003 0.15925 140 2PY -0.10935 0.00000 0.00002 0.14963 -0.00003 141 2PZ 0.00001 -0.02065 0.24130 -0.00002 0.14648 142 3S 0.00005 0.04068 0.04711 -0.00001 -0.00382 143 3PX 0.00000 0.07153 -0.03504 0.00001 0.05360 144 3PY -0.02785 0.00000 0.00001 0.05308 -0.00001 145 3PZ 0.00000 -0.01715 0.08873 -0.00001 0.04926 146 4XX 0.00000 -0.00031 0.00067 0.00000 -0.00173 147 4YY -0.00001 -0.00428 -0.00827 0.00000 -0.00012 148 4ZZ 0.00000 0.00185 0.00659 0.00000 0.00194 149 4XY 0.00562 0.00000 0.00000 -0.00706 0.00000 150 4XZ 0.00000 -0.00688 -0.00571 0.00000 -0.01320 151 4YZ 0.00762 0.00000 0.00000 -0.00604 0.00000 152 18 C 1S -0.03679 -0.01144 -0.01173 0.00550 0.00406 153 2S 0.07707 0.02551 0.02349 -0.01248 -0.00644 154 2PX 0.04060 0.01145 -0.00084 -0.13244 -0.06122 155 2PY 0.03922 0.10772 0.05843 -0.00198 0.13223 156 2PZ 0.00790 -0.18011 0.07009 0.03926 -0.01289 157 3S 0.07783 0.02850 0.04257 -0.00945 -0.01659 158 3PX 0.01212 0.00701 -0.01235 -0.04114 -0.02281 159 3PY 0.00970 0.03912 0.02241 -0.00306 0.05532 160 3PZ 0.00268 -0.07428 0.04029 0.01405 -0.01892 161 4XX -0.00215 -0.00271 -0.00452 -0.00409 -0.00027 162 4YY -0.00453 0.00063 -0.00026 0.00263 -0.00298 163 4ZZ 0.00191 0.00495 0.00339 0.00218 0.00346 164 4XY 0.00402 0.00024 0.00063 -0.01093 0.01190 165 4XZ 0.00154 -0.00251 0.00341 -0.00769 -0.00303 166 4YZ 0.00028 0.00137 0.00232 0.00230 0.00197 167 19 H 1S 0.00003 -0.00362 0.14258 -0.00002 0.05774 168 2S 0.00001 0.00363 0.09294 -0.00001 0.04822 169 20 H 1S 0.00002 0.10026 -0.03661 0.00001 0.05370 170 2S 0.00001 0.05527 -0.02030 0.00001 0.04373 171 21 O 1S 0.01289 -0.00890 0.01126 0.00524 -0.03924 172 2S -0.03030 0.01830 -0.02521 -0.01135 0.08529 173 2PX -0.10714 0.06668 -0.12472 0.12565 -0.00214 174 2PY 0.03170 0.08475 0.05528 -0.03912 0.22854 175 2PZ -0.05821 -0.08946 0.08954 0.12718 0.00597 176 3S -0.04188 0.03394 -0.04600 -0.02457 0.15272 177 3PX -0.05086 0.03803 -0.06643 0.06084 0.00229 178 3PY 0.01341 0.04680 0.03256 -0.01642 0.13402 179 3PZ -0.02493 -0.04764 0.05487 0.06570 0.00780 180 4XX 0.00403 0.00204 0.00464 -0.00108 0.00653 181 4YY -0.00203 -0.00631 -0.00501 0.00207 -0.01879 182 4ZZ -0.00014 0.00354 0.00360 0.00028 0.00414 183 4XY 0.00385 -0.00932 0.00486 -0.00445 -0.00762 184 4XZ 0.00069 0.00574 -0.00158 -0.00234 0.00270 185 4YZ 0.00255 0.00411 -0.00727 -0.00490 -0.00272 186 22 H 1S 0.03111 0.11311 -0.00974 -0.02153 0.02849 187 2S 0.01193 0.06720 -0.00141 -0.01542 0.01613 188 23 H 1S -0.03105 0.11311 -0.00972 0.02153 0.02849 189 2S -0.01190 0.06720 -0.00140 0.01542 0.01614 26 27 28 29 30 O O O O O Eigenvalues -- -0.44841 -0.43791 -0.43325 -0.40530 -0.40504 1 1 C 1S 0.00046 -0.00553 0.00300 0.01830 0.02417 2 2S -0.00184 0.01068 -0.00470 -0.04217 -0.04748 3 2PX 0.06904 0.00738 -0.11654 -0.08764 0.03025 4 2PY 0.00754 0.00197 0.00461 0.24199 -0.01920 5 2PZ 0.08196 -0.01947 0.02959 -0.06801 0.03659 6 3S 0.01074 0.01978 -0.01993 -0.03687 -0.11688 7 3PX 0.02644 -0.00128 -0.05429 -0.02849 -0.00906 8 3PY 0.00399 -0.01056 -0.00175 0.07208 0.01530 9 3PZ 0.03810 -0.01496 0.01904 -0.02572 0.00609 10 4XX -0.00265 0.00172 -0.00205 0.01082 -0.00531 11 4YY -0.00067 -0.00257 0.00009 -0.00627 0.00535 12 4ZZ 0.00220 -0.00135 0.00385 0.00285 0.00225 13 4XY 0.00156 -0.00080 -0.00014 -0.00350 0.00625 14 4XZ 0.00050 -0.00178 0.00362 0.00389 -0.00223 15 4YZ -0.00057 -0.00221 -0.00253 -0.00184 0.00483 16 2 C 1S 0.00045 0.00553 0.00301 0.01858 -0.02396 17 2S -0.00183 -0.01068 -0.00472 -0.04272 0.04699 18 2PX 0.06904 -0.00722 -0.11655 -0.08734 -0.03125 19 2PY -0.00755 0.00196 -0.00460 -0.24174 -0.02207 20 2PZ 0.08195 0.01943 0.02962 -0.06761 -0.03734 21 3S 0.01076 -0.01975 -0.01995 -0.03821 0.11645 22 3PX 0.02644 0.00135 -0.05429 -0.02861 0.00873 23 3PY -0.00400 -0.01057 0.00175 -0.07225 0.01444 24 3PZ 0.03810 0.01494 0.01906 -0.02566 -0.00637 25 4XX -0.00265 -0.00171 -0.00206 0.01075 0.00543 26 4YY -0.00067 0.00257 0.00009 -0.00621 -0.00543 27 4ZZ 0.00220 0.00134 0.00385 0.00288 -0.00222 28 4XY -0.00156 -0.00080 0.00014 0.00343 0.00628 29 4XZ 0.00050 0.00177 0.00362 0.00387 0.00228 30 4YZ 0.00057 -0.00222 0.00252 0.00178 0.00485 31 3 C 1S 0.00533 -0.02501 -0.00263 0.00535 0.00531 32 2S -0.00719 0.05341 0.00421 -0.00965 -0.00325 33 2PX -0.11285 -0.02038 0.02055 0.03096 0.13009 34 2PY -0.00940 -0.06787 0.01700 0.08488 0.19156 35 2PZ 0.00006 0.08169 0.14150 -0.06318 -0.03673 36 3S -0.03397 0.06858 0.01735 -0.02232 -0.04063 37 3PX -0.04329 0.00344 0.00107 -0.00003 0.07186 38 3PY -0.01909 -0.02683 0.01808 0.03050 0.04365 39 3PZ 0.00682 0.04516 0.05056 -0.03080 -0.01219 40 4XX 0.00163 -0.00064 0.00136 0.00306 0.00926 41 4YY 0.00023 0.00645 -0.00056 -0.00580 -0.01195 42 4ZZ -0.00001 -0.00795 -0.00181 0.00051 0.00289 43 4XY -0.00576 0.00019 0.00162 0.00724 0.00387 44 4XZ -0.00292 0.00391 -0.00179 -0.00349 0.00150 45 4YZ -0.00021 0.00265 0.00666 0.00331 -0.00163 46 4 C 1S 0.00676 0.02384 0.00000 -0.00811 -0.00896 47 2S -0.01463 -0.04799 0.00005 0.01991 0.01320 48 2PX -0.19620 -0.00119 -0.06309 -0.12267 0.12472 49 2PY -0.01737 0.01898 0.00657 0.15769 0.01124 50 2PZ 0.03097 -0.08481 -0.14669 -0.01784 -0.02693 51 3S -0.02379 -0.07545 0.00429 0.01768 0.06436 52 3PX -0.08900 0.00356 -0.02855 -0.04842 0.06344 53 3PY 0.00076 0.01078 0.00071 0.07034 0.03595 54 3PZ 0.00381 -0.03429 -0.06411 -0.01446 -0.02341 55 4XX 0.00150 -0.00441 -0.00600 -0.00534 0.00067 56 4YY -0.00120 0.00372 -0.00022 0.00388 -0.00427 57 4ZZ 0.00033 0.00231 0.00303 -0.00049 0.00227 58 4XY 0.00238 0.00023 0.00061 0.00137 -0.00880 59 4XZ -0.00525 0.00058 -0.00238 -0.00781 0.00167 60 4YZ 0.00023 0.00687 0.00039 -0.00182 -0.00161 61 5 C 1S 0.00677 -0.02384 -0.00003 -0.00821 0.00886 62 2S -0.01464 0.04799 0.00011 0.02007 -0.01296 63 2PX -0.19620 0.00126 -0.06308 -0.12127 -0.12598 64 2PY 0.01739 0.01895 -0.00653 -0.15779 0.00933 65 2PZ 0.03096 0.08503 -0.14658 -0.01817 0.02661 66 3S -0.02381 0.07545 0.00439 0.01842 -0.06412 67 3PX -0.08900 -0.00353 -0.02855 -0.04771 -0.06393 68 3PY -0.00074 0.01077 -0.00069 -0.07074 0.03510 69 3PZ 0.00381 0.03439 -0.06406 -0.01473 0.02319 70 4XX 0.00150 0.00442 -0.00600 -0.00534 -0.00074 71 4YY -0.00120 -0.00372 -0.00023 0.00383 0.00432 72 4ZZ 0.00033 -0.00232 0.00303 -0.00046 -0.00227 73 4XY -0.00238 0.00023 -0.00061 -0.00127 -0.00881 74 4XZ -0.00525 -0.00058 -0.00238 -0.00779 -0.00175 75 4YZ -0.00023 0.00687 -0.00038 0.00184 -0.00159 76 6 C 1S 0.00532 0.02502 -0.00260 0.00541 -0.00525 77 2S -0.00719 -0.05342 0.00414 -0.00968 0.00315 78 2PX -0.11285 0.02034 0.02058 0.03242 -0.12979 79 2PY 0.00946 -0.06785 -0.01710 -0.08711 0.19056 80 2PZ 0.00007 -0.08192 0.14139 -0.06360 0.03607 81 3S -0.03396 -0.06862 0.01726 -0.02278 0.04039 82 3PX -0.04330 -0.00345 0.00106 0.00078 -0.07188 83 3PY 0.01911 -0.02681 -0.01812 -0.03101 0.04329 84 3PZ 0.00683 -0.04525 0.05050 -0.03094 0.01184 85 4XX 0.00163 0.00064 0.00136 0.00316 -0.00923 86 4YY 0.00023 -0.00645 -0.00057 -0.00593 0.01188 87 4ZZ -0.00001 0.00795 -0.00180 0.00055 -0.00289 88 4XY 0.00576 0.00019 -0.00162 -0.00728 0.00379 89 4XZ -0.00292 -0.00391 -0.00179 -0.00347 -0.00154 90 4YZ 0.00021 0.00265 -0.00666 -0.00329 -0.00167 91 7 H 1S 0.00214 0.06611 -0.00935 -0.06007 -0.13120 92 2S -0.00145 0.04765 -0.00406 -0.04729 -0.12244 93 8 H 1S -0.04574 -0.00750 0.04367 0.12428 0.06249 94 2S -0.03419 -0.00482 0.03477 0.11778 0.05575 95 9 H 1S -0.04575 0.00744 0.04369 0.12498 -0.06104 96 2S -0.03420 0.00478 0.03478 0.11840 -0.05437 97 10 H 1S 0.00217 -0.06611 -0.00944 -0.06159 0.13050 98 2S -0.00142 -0.04765 -0.00412 -0.04870 0.12189 99 11 H 1S 0.09539 0.05285 -0.01726 0.02853 0.06380 100 2S 0.07445 0.03263 -0.01321 0.03045 0.04815 101 12 H 1S -0.08074 0.04803 -0.07119 -0.09629 -0.06853 102 2S -0.03924 0.03046 -0.05988 -0.07793 -0.06067 103 13 H 1S 0.09540 -0.05282 -0.01733 0.02925 -0.06359 104 2S 0.07446 -0.03261 -0.01325 0.03099 -0.04791 105 14 H 1S -0.08074 -0.04794 -0.07125 -0.09706 0.06745 106 2S -0.03924 -0.03039 -0.05992 -0.07861 0.05979 107 15 C 1S -0.00335 0.04255 -0.01431 -0.00860 -0.02425 108 2S 0.00771 -0.08889 0.03362 0.01746 0.05153 109 2PX 0.07891 0.12517 0.13127 -0.12560 -0.09268 110 2PY -0.01227 0.03973 0.02007 0.02165 -0.00062 111 2PZ -0.05481 0.19669 0.08924 0.04308 0.15722 112 3S 0.01256 -0.12355 0.03964 0.03530 0.09534 113 3PX 0.01623 0.05512 0.06767 -0.05447 -0.04824 114 3PY -0.00634 0.00668 0.00391 0.00416 0.03863 115 3PZ -0.02221 0.07193 0.04189 0.03272 0.06251 116 4XX -0.00018 0.01163 0.00106 -0.00379 -0.00091 117 4YY -0.00008 0.00458 0.00097 0.00176 -0.00616 118 4ZZ 0.00208 -0.00940 -0.00370 -0.00033 0.00174 119 4XY -0.00097 -0.00950 -0.00402 -0.00352 0.00402 120 4XZ 0.00687 0.00719 0.00007 -0.00342 -0.00051 121 4YZ -0.00030 -0.01557 -0.00178 0.00067 -0.00702 122 16 O 1S 0.00563 -0.01441 0.02061 -0.02308 0.01416 123 2S -0.01343 0.03290 -0.04498 0.05096 -0.03300 124 2PX -0.11776 -0.20748 -0.13519 0.06673 -0.08307 125 2PY -0.01240 -0.05802 -0.03943 -0.08536 0.05008 126 2PZ 0.05091 -0.05571 -0.12884 0.08911 0.15692 127 3S -0.01669 0.06488 -0.09521 0.09737 -0.05061 128 3PX -0.06867 -0.10959 -0.06677 0.04252 -0.06310 129 3PY -0.00128 -0.02794 -0.01687 -0.05574 0.02896 130 3PZ 0.03081 -0.01963 -0.07106 0.05437 0.09993 131 4XX -0.00166 0.00292 0.00949 0.00063 0.00430 132 4YY -0.00120 -0.00269 -0.00216 -0.00604 0.00035 133 4ZZ 0.00395 -0.00445 0.00010 -0.00022 -0.00256 134 4XY -0.00691 -0.00695 -0.00361 0.00360 -0.00466 135 4XZ 0.00180 -0.00388 0.00299 -0.00132 -0.00496 136 4YZ 0.00558 -0.00214 -0.00623 0.00426 0.00593 137 17 C 1S -0.01518 0.00002 -0.02136 0.01401 0.00008 138 2S 0.03023 -0.00003 0.04540 -0.02964 -0.00017 139 2PX -0.13695 -0.00018 0.26600 -0.01345 -0.00011 140 2PY -0.00002 0.17908 0.00012 0.00028 -0.05063 141 2PZ 0.27146 -0.00003 0.06267 0.00038 0.00001 142 3S 0.04723 -0.00004 0.05344 -0.03370 -0.00019 143 3PX -0.05177 -0.00007 0.10823 0.00446 0.00001 144 3PY -0.00001 0.07845 0.00005 0.00010 -0.01907 145 3PZ 0.11500 -0.00001 0.02682 0.01072 0.00006 146 4XX -0.00562 -0.00001 0.01919 -0.00523 -0.00003 147 4YY -0.00823 0.00002 -0.02543 0.01283 0.00007 148 4ZZ 0.01198 -0.00001 0.00681 -0.00642 -0.00004 149 4XY 0.00000 -0.00305 0.00000 -0.00006 0.00996 150 4XZ -0.00018 0.00000 -0.00606 -0.00308 -0.00002 151 4YZ 0.00000 -0.01062 -0.00001 0.00003 -0.00536 152 18 C 1S -0.00335 -0.04253 -0.01437 -0.00888 0.02416 153 2S 0.00770 0.08884 0.03375 0.01805 -0.05136 154 2PX 0.07893 -0.12535 0.13110 -0.12664 0.09129 155 2PY 0.01228 0.03978 -0.02002 -0.02166 -0.00083 156 2PZ -0.05483 -0.19679 0.08896 0.04489 -0.15682 157 3S 0.01256 0.12349 0.03982 0.03638 -0.09496 158 3PX 0.01623 -0.05521 0.06760 -0.05501 0.04764 159 3PY 0.00635 0.00669 -0.00391 -0.00462 0.03859 160 3PZ -0.02221 -0.07198 0.04180 0.03344 -0.06217 161 4XX -0.00018 -0.01163 0.00105 -0.00380 0.00087 162 4YY -0.00008 -0.00458 0.00096 0.00169 0.00618 163 4ZZ 0.00208 0.00940 -0.00369 -0.00031 -0.00174 164 4XY 0.00097 -0.00951 0.00401 0.00347 0.00405 165 4XZ 0.00687 -0.00719 0.00006 -0.00342 0.00047 166 4YZ 0.00030 -0.01558 0.00176 -0.00059 -0.00703 167 19 H 1S 0.16729 -0.00003 0.04111 -0.02665 -0.00014 168 2S 0.10416 -0.00001 0.01983 -0.03099 -0.00016 169 20 H 1S -0.09216 -0.00012 0.17279 -0.02619 -0.00017 170 2S -0.07313 -0.00009 0.12738 -0.01855 -0.00012 171 21 O 1S 0.00563 0.01438 0.02063 -0.02292 -0.01442 172 2S -0.01342 -0.03284 -0.04503 0.05059 0.03357 173 2PX -0.11775 0.20766 -0.13490 0.06576 0.08385 174 2PY 0.01240 -0.05808 0.03936 0.08477 0.05105 175 2PZ 0.05089 0.05588 -0.12876 0.09087 -0.15590 176 3S -0.01668 -0.06474 -0.09531 0.09680 0.05170 177 3PX -0.06867 0.10967 -0.06661 0.04179 0.06360 178 3PY 0.00129 -0.02797 0.01684 0.05540 0.02960 179 3PZ 0.03080 0.01972 -0.07103 0.05549 -0.09930 180 4XX -0.00166 -0.00294 0.00948 0.00068 -0.00430 181 4YY -0.00120 0.00269 -0.00216 -0.00603 -0.00042 182 4ZZ 0.00395 0.00445 0.00010 -0.00025 0.00257 183 4XY 0.00691 -0.00695 0.00360 -0.00354 -0.00470 184 4XZ 0.00180 0.00387 0.00299 -0.00137 0.00495 185 4YZ -0.00558 -0.00215 0.00623 -0.00432 0.00588 186 22 H 1S 0.03379 0.16402 -0.04250 -0.01802 0.06134 187 2S 0.02153 0.11993 -0.03522 -0.00778 0.05593 188 23 H 1S 0.03378 -0.16397 -0.04273 -0.01729 -0.06149 189 2S 0.02153 -0.11989 -0.03539 -0.00712 -0.05596 31 32 33 34 35 O O O O O Eigenvalues -- -0.39498 -0.38606 -0.37600 -0.35190 -0.33603 1 1 C 1S -0.00293 0.00775 0.00916 -0.00049 -0.00817 2 2S 0.00635 -0.01829 -0.02116 0.00344 0.01270 3 2PX 0.00745 -0.15583 -0.15884 -0.00962 0.03949 4 2PY -0.12247 0.01341 -0.19357 -0.10833 0.00341 5 2PZ -0.06046 -0.10289 -0.03410 -0.04760 0.01615 6 3S 0.00438 -0.05430 -0.03727 -0.01803 0.06572 7 3PX 0.00304 -0.04371 -0.07156 -0.01184 0.03957 8 3PY -0.04005 0.03822 -0.07467 -0.04376 -0.00824 9 3PZ -0.02922 -0.03643 -0.01185 -0.02531 0.01334 10 4XX -0.00104 -0.00148 -0.00509 -0.00328 0.00146 11 4YY 0.00248 0.00776 0.00249 0.00302 -0.00262 12 4ZZ -0.00364 -0.00285 0.00209 -0.00099 -0.00096 13 4XY 0.00030 -0.01039 0.00102 0.00190 0.00220 14 4XZ -0.00482 -0.00268 -0.00215 -0.00291 0.00126 15 4YZ 0.00201 -0.00704 -0.00048 0.00046 0.00107 16 2 C 1S -0.00295 -0.00774 0.00916 -0.00049 0.00817 17 2S 0.00637 0.01828 -0.02116 0.00343 -0.01270 18 2PX 0.00745 0.15579 -0.15885 -0.00962 -0.03950 19 2PY 0.12246 0.01339 0.19359 0.10833 0.00343 20 2PZ -0.06048 0.10286 -0.03410 -0.04760 -0.01615 21 3S 0.00445 0.05428 -0.03726 -0.01804 -0.06572 22 3PX 0.00305 0.04369 -0.07155 -0.01184 -0.03958 23 3PY 0.04006 0.03821 0.07468 0.04376 -0.00823 24 3PZ -0.02923 0.03643 -0.01184 -0.02531 -0.01334 25 4XX -0.00104 0.00148 -0.00509 -0.00328 -0.00146 26 4YY 0.00248 -0.00775 0.00249 0.00302 0.00262 27 4ZZ -0.00364 0.00285 0.00209 -0.00099 0.00096 28 4XY -0.00029 -0.01039 -0.00102 -0.00190 0.00220 29 4XZ -0.00482 0.00268 -0.00215 -0.00291 -0.00126 30 4YZ -0.00201 -0.00704 0.00048 -0.00046 0.00107 31 3 C 1S 0.00443 -0.02480 -0.00006 -0.00270 0.00977 32 2S -0.00907 0.06001 -0.00117 0.00468 -0.02204 33 2PX 0.10856 -0.11485 0.14364 0.09070 0.01182 34 2PY -0.03440 0.24379 -0.02941 -0.07007 -0.07363 35 2PZ -0.08841 0.02960 0.16423 -0.07910 -0.00489 36 3S -0.01819 0.07660 -0.00295 0.01749 -0.03265 37 3PX 0.04380 -0.06578 0.06468 0.03749 -0.02839 38 3PY -0.01318 0.07822 -0.01071 -0.03538 -0.03580 39 3PZ -0.02103 0.01571 0.07043 -0.06564 -0.00046 40 4XX 0.00178 0.00355 -0.00703 -0.00057 0.00089 41 4YY 0.00133 -0.01184 0.00188 0.00560 0.00371 42 4ZZ -0.00134 0.00438 0.00534 -0.00356 -0.00224 43 4XY 0.00235 -0.00442 0.00164 -0.00278 0.00115 44 4XZ -0.00597 -0.00082 -0.00858 -0.00482 -0.00401 45 4YZ -0.00847 -0.00038 0.00322 0.00599 0.00027 46 4 C 1S 0.01172 -0.00887 -0.00452 -0.01270 0.00464 47 2S -0.02413 0.01639 0.00884 0.02562 -0.01172 48 2PX -0.13363 -0.13738 -0.08414 -0.03900 -0.12551 49 2PY -0.11822 0.01535 -0.09111 0.25825 -0.00139 50 2PZ 0.16554 -0.09916 -0.13577 0.00309 0.04312 51 3S -0.04537 0.05487 0.01756 0.06207 -0.00908 52 3PX -0.05915 -0.06550 -0.04419 -0.01996 -0.04687 53 3PY -0.05115 0.03090 -0.04551 0.11832 -0.00206 54 3PZ 0.08334 -0.03901 -0.07064 -0.00267 0.01651 55 4XX 0.00767 -0.00369 -0.00392 -0.00766 0.00051 56 4YY -0.00344 -0.00508 -0.00162 0.00901 0.00152 57 4ZZ 0.00079 0.00684 0.00349 -0.00527 -0.00145 58 4XY 0.00062 0.00904 0.00003 -0.00010 0.00841 59 4XZ -0.01161 -0.00200 -0.00638 -0.00446 -0.00727 60 4YZ 0.00003 0.00215 0.00125 0.00196 -0.00150 61 5 C 1S 0.01173 0.00886 -0.00452 -0.01270 -0.00464 62 2S -0.02414 -0.01638 0.00885 0.02563 0.01172 63 2PX -0.13373 0.13734 -0.08417 -0.03909 0.12551 64 2PY 0.11823 0.01529 0.09113 -0.25825 -0.00143 65 2PZ 0.16556 0.09915 -0.13575 0.00307 -0.04312 66 3S -0.04542 -0.05486 0.01756 0.06208 0.00909 67 3PX -0.05920 0.06549 -0.04420 -0.02000 0.04687 68 3PY 0.05118 0.03088 0.04552 -0.11832 -0.00208 69 3PZ 0.08335 0.03900 -0.07063 -0.00268 -0.01652 70 4XX 0.00767 0.00369 -0.00392 -0.00766 -0.00051 71 4YY -0.00343 0.00508 -0.00162 0.00901 -0.00152 72 4ZZ 0.00079 -0.00684 0.00349 -0.00527 0.00145 73 4XY -0.00063 0.00904 -0.00003 0.00010 0.00841 74 4XZ -0.01162 0.00200 -0.00638 -0.00446 0.00727 75 4YZ -0.00003 0.00215 -0.00125 -0.00196 -0.00150 76 6 C 1S 0.00443 0.02480 -0.00006 -0.00270 -0.00977 77 2S -0.00906 -0.06002 -0.00117 0.00468 0.02204 78 2PX 0.10847 0.11492 0.14361 0.09071 -0.01182 79 2PY 0.03451 0.24377 0.02937 0.07003 -0.07362 80 2PZ -0.08837 -0.02959 0.16421 -0.07910 0.00488 81 3S -0.01818 -0.07660 -0.00295 0.01749 0.03265 82 3PX 0.04374 0.06581 0.06466 0.03748 0.02839 83 3PY 0.01321 0.07822 0.01069 0.03537 -0.03580 84 3PZ -0.02101 -0.01571 0.07042 -0.06564 0.00045 85 4XX 0.00177 -0.00355 -0.00703 -0.00057 -0.00089 86 4YY 0.00133 0.01184 0.00187 0.00560 -0.00371 87 4ZZ -0.00134 -0.00438 0.00534 -0.00356 0.00224 88 4XY -0.00235 -0.00441 -0.00164 0.00279 0.00115 89 4XZ -0.00597 0.00081 -0.00858 -0.00482 0.00400 90 4YZ 0.00847 -0.00039 -0.00322 -0.00599 0.00027 91 7 H 1S 0.01704 -0.13437 0.01669 0.05252 0.04040 92 2S 0.01635 -0.13897 0.01503 0.03883 0.03358 93 8 H 1S -0.03197 -0.10274 -0.00074 -0.02687 0.01576 94 2S -0.03226 -0.09813 -0.00295 -0.02973 0.01319 95 9 H 1S -0.03201 0.10276 -0.00076 -0.02687 -0.01577 96 2S -0.03229 0.09815 -0.00297 -0.02974 -0.01320 97 10 H 1S 0.01711 0.13436 0.01668 0.05249 -0.04039 98 2S 0.01642 0.13896 0.01502 0.03879 -0.03357 99 11 H 1S 0.13926 -0.04097 0.02345 -0.02830 -0.08349 100 2S 0.12381 -0.02961 0.02025 -0.03238 -0.08800 101 12 H 1S -0.01477 0.09824 -0.05974 -0.07602 0.06793 102 2S -0.01315 0.08921 -0.04901 -0.08226 0.07218 103 13 H 1S 0.13920 0.04098 0.02342 -0.02834 0.08348 104 2S 0.12377 0.02962 0.02023 -0.03242 0.08799 105 14 H 1S -0.01470 -0.09827 -0.05972 -0.07598 -0.06794 106 2S -0.01309 -0.08924 -0.04900 -0.08222 -0.07219 107 15 C 1S -0.01768 -0.00737 -0.00525 0.00792 -0.02963 108 2S 0.03809 0.00978 0.00925 -0.01704 0.06292 109 2PX -0.07225 0.01001 -0.09502 0.01592 0.07537 110 2PY 0.02204 0.02562 -0.02016 -0.23416 0.00776 111 2PZ 0.17619 0.01162 -0.08730 0.02041 0.04094 112 3S 0.06384 0.07004 0.01686 -0.04371 0.12012 113 3PX -0.04742 -0.00274 -0.03487 0.01046 -0.02228 114 3PY 0.00126 0.03885 -0.00952 -0.09428 0.03995 115 3PZ 0.07402 0.00487 -0.03610 0.01507 0.01512 116 4XX 0.00181 0.00808 -0.01365 0.00707 0.00275 117 4YY 0.00275 -0.00639 0.00153 -0.00967 -0.00730 118 4ZZ -0.01013 -0.00178 0.01163 0.00432 0.00213 119 4XY 0.00003 -0.00379 0.00201 0.00663 0.00516 120 4XZ 0.00032 -0.00138 -0.00569 0.00342 0.00839 121 4YZ -0.00201 0.00178 0.00014 0.00202 0.00084 122 16 O 1S 0.00141 -0.00417 -0.00727 0.02961 0.03473 123 2S -0.00592 0.01120 0.01658 -0.05707 -0.06980 124 2PX -0.04270 -0.00960 0.12423 -0.08520 -0.13696 125 2PY -0.01438 0.02973 -0.01050 0.16095 0.35732 126 2PZ 0.02610 -0.06342 0.11101 -0.02860 0.07936 127 3S 0.00461 0.01749 0.02814 -0.14757 -0.13328 128 3PX -0.02690 0.00064 0.07232 -0.05614 -0.09849 129 3PY -0.00322 0.02020 -0.01668 0.10749 0.24225 130 3PZ 0.01500 -0.04166 0.07031 -0.02268 0.05470 131 4XX 0.00570 -0.00063 -0.00312 0.00361 0.00278 132 4YY -0.00149 0.00157 -0.00034 0.01248 0.01626 133 4ZZ -0.00609 -0.00074 0.00232 0.00013 -0.00153 134 4XY -0.00101 -0.00139 0.00543 -0.00060 -0.01122 135 4XZ -0.00198 0.00128 -0.00141 -0.00030 -0.00016 136 4YZ -0.00020 -0.00202 0.00510 0.00158 0.00355 137 17 C 1S -0.00129 0.00000 0.00191 -0.03047 0.00000 138 2S 0.00268 0.00001 -0.00277 0.07518 0.00000 139 2PX 0.12042 -0.00001 -0.12974 -0.06137 0.00000 140 2PY -0.00002 0.01997 0.00001 0.00001 -0.17244 141 2PZ -0.07510 -0.00003 -0.03104 -0.07706 -0.00002 142 3S 0.00131 0.00001 0.01049 0.08400 0.00000 143 3PX 0.05273 -0.00001 -0.04869 -0.03491 0.00000 144 3PY -0.00001 0.02160 0.00000 0.00000 -0.00572 145 3PZ -0.01797 -0.00001 -0.00520 -0.02983 0.00000 146 4XX 0.01083 0.00000 -0.01349 0.00549 0.00000 147 4YY -0.00271 0.00000 0.01782 -0.00922 0.00000 148 4ZZ -0.00828 0.00000 -0.00581 0.00033 0.00000 149 4XY 0.00000 -0.00104 0.00000 0.00000 0.02204 150 4XZ -0.00186 0.00000 0.00062 0.00547 0.00000 151 4YZ 0.00000 0.00305 0.00000 0.00000 0.00831 152 18 C 1S -0.01765 0.00737 -0.00525 0.00792 0.02963 153 2S 0.03804 -0.00977 0.00926 -0.01703 -0.06292 154 2PX -0.07218 -0.01005 -0.09502 0.01592 -0.07536 155 2PY -0.02207 0.02567 0.02017 0.23416 0.00780 156 2PZ 0.17608 -0.01159 -0.08731 0.02048 -0.04094 157 3S 0.06376 -0.07003 0.01686 -0.04370 -0.12013 158 3PX -0.04737 0.00273 -0.03488 0.01046 0.02228 159 3PY -0.00124 0.03887 0.00953 0.09428 0.03996 160 3PZ 0.07398 -0.00485 -0.03612 0.01510 -0.01512 161 4XX 0.00182 -0.00808 -0.01365 0.00707 -0.00275 162 4YY 0.00276 0.00639 0.00153 -0.00967 0.00730 163 4ZZ -0.01013 0.00178 0.01163 0.00432 -0.00213 164 4XY -0.00003 -0.00380 -0.00201 -0.00663 0.00516 165 4XZ 0.00032 0.00138 -0.00569 0.00342 -0.00839 166 4YZ 0.00201 0.00178 -0.00014 -0.00202 0.00084 167 19 H 1S -0.06105 -0.00002 -0.02502 -0.01309 0.00000 168 2S -0.06763 -0.00002 -0.03701 -0.03015 0.00000 169 20 H 1S 0.08915 0.00000 -0.08688 0.01290 0.00000 170 2S 0.07471 0.00000 -0.07747 0.00152 0.00000 171 21 O 1S 0.00140 0.00418 -0.00727 0.02961 -0.03472 172 2S -0.00589 -0.01121 0.01658 -0.05707 0.06980 173 2PX -0.04263 0.00962 0.12425 -0.08522 0.13696 174 2PY 0.01442 0.02968 0.01048 -0.16096 0.35731 175 2PZ 0.02596 0.06345 0.11099 -0.02859 -0.07933 176 3S 0.00466 -0.01752 0.02814 -0.14757 0.13326 177 3PX -0.02684 -0.00063 0.07233 -0.05615 0.09849 178 3PY 0.00324 0.02017 0.01667 -0.10749 0.24224 179 3PZ 0.01491 0.04168 0.07030 -0.02268 -0.05468 180 4XX 0.00570 0.00063 -0.00312 0.00361 -0.00278 181 4YY -0.00149 -0.00157 -0.00034 0.01248 -0.01625 182 4ZZ -0.00609 0.00074 0.00232 0.00013 0.00153 183 4XY 0.00101 -0.00139 -0.00543 0.00060 -0.01122 184 4XZ -0.00197 -0.00128 -0.00141 -0.00030 0.00016 185 4YZ 0.00020 -0.00202 -0.00510 -0.00158 0.00355 186 22 H 1S -0.09112 0.00851 0.07040 0.03938 -0.00768 187 2S -0.08731 0.01177 0.06442 0.04258 0.00693 188 23 H 1S -0.09116 -0.00851 0.07039 0.03940 0.00769 189 2S -0.08735 -0.01176 0.06442 0.04260 -0.00692 36 37 38 39 40 O O O O O Eigenvalues -- -0.32367 -0.30712 -0.29993 -0.26217 -0.26130 1 1 C 1S -0.00004 0.01299 -0.00204 0.00606 -0.00590 2 2S 0.00064 -0.03838 0.00573 -0.01453 0.01274 3 2PX 0.04837 -0.18842 -0.02025 -0.03999 -0.10112 4 2PY 0.00076 -0.02099 -0.12042 -0.01143 0.00706 5 2PZ -0.01053 -0.06472 -0.00403 -0.06757 0.27504 6 3S -0.00766 0.02535 0.00083 -0.03947 0.04559 7 3PX 0.02024 -0.04770 -0.01494 -0.03001 -0.06847 8 3PY 0.01554 -0.05740 -0.04032 -0.02282 0.01170 9 3PZ -0.00894 -0.00229 -0.00510 -0.04648 0.19587 10 4XX 0.00169 0.00003 -0.00649 0.00408 -0.00081 11 4YY -0.00012 0.00118 0.00590 -0.00026 0.00101 12 4ZZ -0.00263 0.00258 -0.00209 -0.00277 -0.00054 13 4XY 0.00442 -0.01605 0.00411 -0.00384 0.00614 14 4XZ -0.00324 0.00257 -0.00394 -0.00186 -0.00033 15 4YZ -0.00052 -0.00587 0.00214 -0.00556 -0.01077 16 2 C 1S 0.00004 -0.01299 -0.00204 -0.00607 -0.00589 17 2S -0.00064 0.03838 0.00573 0.01457 0.01271 18 2PX -0.04836 0.18841 -0.02026 0.03971 -0.10123 19 2PY 0.00073 -0.02102 0.12043 -0.01144 -0.00703 20 2PZ 0.01055 0.06473 -0.00403 0.06831 0.27487 21 3S 0.00767 -0.02535 0.00084 0.03958 0.04549 22 3PX -0.02023 0.04769 -0.01495 0.02981 -0.06855 23 3PY 0.01553 -0.05740 0.04034 -0.02284 -0.01165 24 3PZ 0.00895 0.00230 -0.00511 0.04700 0.19575 25 4XX -0.00169 -0.00003 -0.00649 -0.00409 -0.00080 26 4YY 0.00012 -0.00118 0.00590 0.00026 0.00101 27 4ZZ 0.00264 -0.00258 -0.00209 0.00277 -0.00054 28 4XY 0.00442 -0.01605 -0.00411 -0.00386 -0.00613 29 4XZ 0.00324 -0.00257 -0.00394 0.00186 -0.00034 30 4YZ -0.00052 -0.00587 -0.00214 -0.00553 0.01078 31 3 C 1S -0.01129 -0.00298 0.00456 0.01540 0.01322 32 2S 0.02741 -0.00193 -0.01719 -0.02675 -0.02088 33 2PX -0.01624 -0.15838 -0.03352 -0.17170 -0.04567 34 2PY 0.01954 -0.01688 -0.18662 -0.02201 -0.02330 35 2PZ 0.18654 -0.18855 -0.00925 0.10147 -0.03246 36 3S 0.03628 0.06619 -0.00744 -0.12691 -0.09900 37 3PX -0.01548 -0.06471 -0.01355 -0.07832 -0.01883 38 3PY -0.00282 0.02435 -0.06752 -0.04455 -0.04976 39 3PZ 0.07642 -0.09541 0.00920 0.06660 -0.00261 40 4XX -0.00440 0.00326 -0.00760 0.00029 0.01086 41 4YY 0.00013 0.00171 0.01938 0.00026 0.00042 42 4ZZ 0.00374 -0.00560 -0.00956 0.00106 -0.00826 43 4XY 0.00026 -0.00436 0.00283 -0.00534 -0.00321 44 4XZ 0.00529 0.00962 0.00143 0.00474 -0.00434 45 4YZ 0.00509 -0.00568 0.00084 0.00242 0.00178 46 4 C 1S -0.00712 0.00563 -0.00360 0.00159 0.01128 47 2S 0.01722 -0.01573 0.01274 -0.00523 -0.02917 48 2PX 0.15920 0.15925 0.00458 0.03218 0.04093 49 2PY -0.00860 0.00787 0.20981 -0.00273 0.03868 50 2PZ -0.18430 0.16297 0.03187 -0.06369 0.06871 51 3S 0.04395 -0.02811 -0.00669 0.00024 -0.04813 52 3PX 0.07515 0.07377 0.00078 0.00303 0.01300 53 3PY -0.00839 0.00251 0.10846 0.01635 0.04048 54 3PZ -0.08090 0.09711 0.02647 -0.07782 0.01193 55 4XX -0.00559 0.00715 -0.00472 -0.00082 0.00336 56 4YY -0.00007 0.00000 0.01056 0.00104 -0.00134 57 4ZZ 0.00354 -0.00537 -0.00735 -0.00049 -0.00222 58 4XY -0.01037 -0.01010 0.00095 -0.00189 -0.00136 59 4XZ 0.01022 0.01051 0.00059 0.00673 0.00508 60 4YZ 0.01091 -0.00961 0.00451 0.00411 0.00067 61 5 C 1S 0.00712 -0.00564 -0.00360 -0.00156 0.01128 62 2S -0.01722 0.01573 0.01273 0.00515 -0.02918 63 2PX -0.15920 -0.15925 0.00457 -0.03206 0.04100 64 2PY -0.00855 0.00788 -0.20982 -0.00284 -0.03868 65 2PZ 0.18431 -0.16297 0.03189 0.06388 0.06855 66 3S -0.04397 0.02811 -0.00671 -0.00038 -0.04812 67 3PX -0.07515 -0.07377 0.00077 -0.00299 0.01300 68 3PY -0.00837 0.00252 -0.10846 0.01624 -0.04052 69 3PZ 0.08090 -0.09711 0.02648 0.07787 0.01174 70 4XX 0.00559 -0.00716 -0.00472 0.00083 0.00336 71 4YY 0.00007 0.00000 0.01056 -0.00104 -0.00133 72 4ZZ -0.00353 0.00537 -0.00735 0.00049 -0.00222 73 4XY -0.01037 -0.01010 -0.00094 -0.00189 0.00136 74 4XZ -0.01022 -0.01051 0.00059 -0.00671 0.00510 75 4YZ 0.01091 -0.00961 -0.00451 0.00410 -0.00068 76 6 C 1S 0.01129 0.00298 0.00456 -0.01537 0.01326 77 2S -0.02741 0.00193 -0.01720 0.02671 -0.02095 78 2PX 0.01624 0.15837 -0.03354 0.17159 -0.04609 79 2PY 0.01952 -0.01689 0.18665 -0.02194 0.02336 80 2PZ -0.18654 0.18856 -0.00927 -0.10157 -0.03221 81 3S -0.03628 -0.06620 -0.00744 0.12670 -0.09933 82 3PX 0.01547 0.06470 -0.01355 0.07826 -0.01902 83 3PY -0.00283 0.02434 0.06752 -0.04442 0.04987 84 3PZ -0.07642 0.09542 0.00919 -0.06662 -0.00244 85 4XX 0.00440 -0.00326 -0.00760 -0.00027 0.01086 86 4YY -0.00013 -0.00171 0.01938 -0.00026 0.00042 87 4ZZ -0.00374 0.00560 -0.00957 -0.00108 -0.00826 88 4XY 0.00026 -0.00436 -0.00282 -0.00533 0.00323 89 4XZ -0.00529 -0.00962 0.00143 -0.00475 -0.00433 90 4YZ 0.00509 -0.00568 -0.00083 0.00241 -0.00178 91 7 H 1S -0.00335 0.02020 0.14867 0.00168 0.00460 92 2S -0.01863 0.02417 0.17469 0.00994 0.00067 93 8 H 1S 0.02643 -0.11122 -0.04350 -0.03756 -0.01258 94 2S 0.03075 -0.14672 -0.05381 -0.04686 -0.01648 95 9 H 1S -0.02642 0.11122 -0.04352 0.03752 -0.01267 96 2S -0.03074 0.14672 -0.05383 0.04681 -0.01659 97 10 H 1S 0.00333 -0.02020 0.14869 -0.00165 0.00460 98 2S 0.01860 -0.02416 0.17471 -0.00992 0.00068 99 11 H 1S 0.15470 0.04196 -0.04322 0.05334 -0.02061 100 2S 0.16220 0.04790 -0.04676 0.05353 -0.00029 101 12 H 1S -0.04667 -0.14674 -0.03888 -0.01327 0.02836 102 2S -0.02116 -0.14887 -0.03320 -0.07068 0.06254 103 13 H 1S -0.15469 -0.04197 -0.04322 -0.05340 -0.02048 104 2S -0.16219 -0.04791 -0.04676 -0.05353 -0.00016 105 14 H 1S 0.04668 0.14674 -0.03890 0.01335 0.02833 106 2S 0.02117 0.14887 -0.03323 0.07084 0.06237 107 15 C 1S -0.00370 0.01132 -0.00720 0.00611 -0.01772 108 2S 0.00003 -0.02107 0.01672 -0.02001 0.03886 109 2PX 0.09624 0.06624 0.02053 0.08601 -0.02094 110 2PY 0.02850 0.03169 0.26853 -0.00744 -0.01631 111 2PZ -0.09324 0.01543 -0.00277 -0.15160 -0.01680 112 3S 0.05578 -0.07290 0.04042 -0.00536 0.08411 113 3PX 0.06241 0.01667 0.01890 0.00178 -0.02994 114 3PY 0.05783 0.02499 0.11291 -0.00089 -0.01896 115 3PZ -0.02600 -0.02630 -0.01237 -0.04677 0.01752 116 4XX 0.00268 0.01193 -0.00844 -0.01531 -0.01324 117 4YY -0.00439 -0.00190 0.01607 0.00202 0.00277 118 4ZZ 0.00410 -0.00798 -0.00953 0.01448 0.00965 119 4XY -0.00148 -0.00146 0.00060 -0.00620 0.00201 120 4XZ -0.00241 0.00660 -0.00086 0.01074 0.00600 121 4YZ 0.00806 -0.00014 -0.00421 0.00699 -0.00025 122 16 O 1S 0.01468 -0.00026 -0.01970 0.00498 0.00539 123 2S -0.02461 0.00027 0.03618 -0.01259 -0.01105 124 2PX 0.06674 -0.06204 0.08252 -0.17174 -0.08923 125 2PY 0.18879 0.11050 -0.12519 -0.08976 -0.01455 126 2PZ -0.15797 -0.07122 0.00789 0.30837 0.24477 127 3S -0.08215 0.02788 0.10099 -0.02451 -0.02385 128 3PX 0.05662 -0.04668 0.05979 -0.14077 -0.06323 129 3PY 0.12275 0.08129 -0.08713 -0.07012 -0.01038 130 3PZ -0.10702 -0.04588 0.00927 0.22751 0.18381 131 4XX -0.00263 -0.00222 -0.00404 0.00068 0.00685 132 4YY 0.01063 0.00414 -0.00780 -0.00553 -0.00084 133 4ZZ 0.00293 -0.00244 -0.00105 0.00543 -0.00225 134 4XY -0.00026 -0.00469 -0.00161 -0.00503 -0.00151 135 4XZ 0.00353 0.00013 0.00052 -0.00189 -0.00371 136 4YZ -0.00561 -0.00247 -0.00299 0.01062 0.00814 137 17 C 1S 0.00000 0.00000 0.02367 0.00000 -0.00011 138 2S 0.00000 0.00000 -0.06168 0.00000 0.00400 139 2PX 0.00000 0.00000 0.04377 0.00007 0.06749 140 2PY -0.07038 0.00834 0.00000 -0.01291 0.00002 141 2PZ 0.00001 0.00002 0.08479 -0.00015 -0.13742 142 3S 0.00000 -0.00001 -0.07200 -0.00001 -0.00489 143 3PX 0.00000 0.00000 0.02516 0.00001 0.00825 144 3PY 0.00151 0.02797 0.00000 -0.03949 0.00005 145 3PZ 0.00000 0.00001 0.03377 -0.00001 -0.00793 146 4XX 0.00000 0.00000 -0.00514 0.00002 0.01685 147 4YY 0.00000 0.00000 0.00615 0.00001 0.00864 148 4ZZ 0.00000 0.00000 0.00209 -0.00003 -0.02630 149 4XY 0.00173 0.00420 0.00000 0.01251 -0.00002 150 4XZ 0.00000 0.00000 -0.00279 0.00000 -0.00464 151 4YZ 0.01520 0.00408 0.00000 -0.02152 0.00003 152 18 C 1S 0.00370 -0.01132 -0.00719 -0.00615 -0.01770 153 2S -0.00003 0.02108 0.01671 0.02012 0.03881 154 2PX -0.09624 -0.06624 0.02053 -0.08607 -0.02072 155 2PY 0.02849 0.03164 -0.26853 -0.00744 0.01633 156 2PZ 0.09326 -0.01544 -0.00281 0.15157 -0.01717 157 3S -0.05578 0.07291 0.04040 0.00557 0.08410 158 3PX -0.06241 -0.01667 0.01889 -0.00183 -0.02994 159 3PY 0.05782 0.02496 -0.11290 -0.00086 0.01895 160 3PZ 0.02601 0.02629 -0.01239 0.04681 0.01741 161 4XX -0.00268 -0.01193 -0.00844 0.01528 -0.01328 162 4YY 0.00438 0.00190 0.01607 -0.00201 0.00278 163 4ZZ -0.00410 0.00798 -0.00952 -0.01446 0.00968 164 4XY -0.00147 -0.00146 -0.00060 -0.00620 -0.00199 165 4XZ 0.00241 -0.00660 -0.00085 -0.01073 0.00603 166 4YZ 0.00806 -0.00014 0.00421 0.00700 0.00023 167 19 H 1S 0.00001 0.00001 0.02550 -0.00015 -0.13691 168 2S 0.00001 0.00001 0.04255 -0.00020 -0.18991 169 20 H 1S 0.00000 -0.00001 -0.01917 0.00010 0.09525 170 2S 0.00000 -0.00001 -0.00802 0.00013 0.12442 171 21 O 1S -0.01468 0.00025 -0.01970 -0.00497 0.00540 172 2S 0.02461 -0.00027 0.03618 0.01257 -0.01108 173 2PX -0.06675 0.06208 0.08249 0.17157 -0.08966 174 2PY 0.18877 0.11052 0.12520 -0.08968 0.01475 175 2PZ 0.15798 0.07124 0.00796 -0.30784 0.24554 176 3S 0.08216 -0.02786 0.10099 0.02445 -0.02390 177 3PX -0.05663 0.04671 0.05977 0.14065 -0.06358 178 3PY 0.12273 0.08131 0.08713 -0.07006 0.01053 179 3PZ 0.10703 0.04589 0.00932 -0.22711 0.18437 180 4XX 0.00263 0.00222 -0.00404 -0.00067 0.00685 181 4YY -0.01063 -0.00414 -0.00780 0.00553 -0.00085 182 4ZZ -0.00293 0.00244 -0.00105 -0.00544 -0.00224 183 4XY -0.00025 -0.00469 0.00161 -0.00503 0.00152 184 4XZ -0.00353 -0.00013 0.00052 0.00188 -0.00372 185 4YZ -0.00561 -0.00247 0.00299 0.01061 -0.00817 186 22 H 1S -0.05887 0.03927 -0.06869 -0.11864 0.04794 187 2S -0.06627 0.04629 -0.08006 -0.14060 0.04045 188 23 H 1S 0.05886 -0.03927 -0.06869 0.11874 0.04765 189 2S 0.06625 -0.04629 -0.08006 0.14067 0.04010 41 42 43 44 45 O V V V V Eigenvalues -- -0.23775 0.01199 0.08130 0.10155 0.10907 1 1 C 1S -0.00439 -0.00118 -0.01243 0.02554 0.04713 2 2S 0.00594 0.00601 0.04210 -0.05778 -0.06527 3 2PX 0.13752 -0.17649 -0.06441 -0.02091 0.10034 4 2PY 0.00803 0.00407 0.02994 -0.02912 -0.10722 5 2PZ -0.21003 0.35664 -0.01261 -0.02469 0.07943 6 3S 0.06067 -0.01570 0.12252 -0.23781 -0.78833 7 3PX 0.11387 -0.26397 -0.13602 0.00730 0.23871 8 3PY 0.01578 0.00654 0.01930 -0.11940 -0.28995 9 3PZ -0.15299 0.48881 -0.04308 -0.01212 0.14047 10 4XX -0.00328 0.00059 0.00354 0.00512 0.00973 11 4YY 0.00057 0.00050 0.00241 -0.00514 -0.00097 12 4ZZ 0.00260 -0.00103 -0.00118 0.00439 -0.00146 13 4XY -0.00485 -0.01005 0.00789 -0.00056 -0.01340 14 4XZ 0.00163 -0.00052 -0.00038 0.00135 0.00377 15 4YZ 0.01070 0.02044 0.00394 0.00027 -0.00743 16 2 C 1S -0.00439 0.00118 -0.01243 0.02554 0.04714 17 2S 0.00595 -0.00601 0.04210 -0.05778 -0.06528 18 2PX 0.13753 0.17650 -0.06441 -0.02090 0.10035 19 2PY -0.00805 0.00406 -0.02992 0.02912 0.10720 20 2PZ -0.21001 -0.35664 -0.01259 -0.02468 0.07943 21 3S 0.06067 0.01567 0.12248 -0.23785 -0.78835 22 3PX 0.11387 0.26398 -0.13603 0.00732 0.23873 23 3PY -0.01578 0.00655 -0.01930 0.11937 0.28992 24 3PZ -0.15297 -0.48881 -0.04307 -0.01211 0.14050 25 4XX -0.00328 -0.00059 0.00354 0.00512 0.00973 26 4YY 0.00057 -0.00050 0.00241 -0.00514 -0.00097 27 4ZZ 0.00260 0.00103 -0.00118 0.00439 -0.00146 28 4XY 0.00485 -0.01005 -0.00789 0.00056 0.01340 29 4XZ 0.00163 0.00052 -0.00038 0.00135 0.00377 30 4YZ -0.01071 0.02044 -0.00394 -0.00027 0.00743 31 3 C 1S 0.01322 -0.00031 -0.03489 -0.00239 0.01701 32 2S -0.01890 0.00391 0.05891 0.00148 -0.02773 33 2PX -0.09127 0.00224 -0.01834 -0.02671 0.00630 34 2PY -0.02483 -0.00010 -0.08581 -0.00007 0.11051 35 2PZ 0.07914 0.01519 -0.00396 -0.01278 0.01621 36 3S -0.12408 -0.04199 0.45189 0.03248 -0.27929 37 3PX -0.03392 0.04674 -0.03330 -0.02725 -0.05995 38 3PY -0.06325 -0.02131 -0.22808 -0.04446 0.35786 39 3PZ 0.06417 -0.08289 -0.01598 0.03988 -0.01150 40 4XX -0.00649 -0.01978 -0.00092 -0.00865 -0.01021 41 4YY 0.00087 0.00058 -0.01172 0.00128 0.01467 42 4ZZ 0.00846 0.01898 0.00701 0.00609 -0.00218 43 4XY -0.00174 0.00118 -0.00195 -0.00601 -0.00486 44 4XZ 0.00877 0.01408 -0.00297 -0.01166 -0.00210 45 4YZ 0.00104 -0.00090 -0.00307 -0.00131 -0.00586 46 4 C 1S -0.01640 -0.02886 -0.05290 0.01040 -0.01646 47 2S 0.03237 0.04490 0.08260 -0.00429 0.02554 48 2PX -0.01440 -0.02435 0.00504 -0.17064 0.02294 49 2PY -0.00161 -0.04449 -0.05243 0.02672 -0.02306 50 2PZ -0.07783 -0.08582 0.07683 -0.06265 0.06841 51 3S 0.08333 0.30937 0.68887 -0.25006 0.32037 52 3PX -0.00077 -0.01509 -0.03247 -0.41506 0.04628 53 3PY -0.00923 -0.07701 -0.17022 0.08811 -0.18024 54 3PZ -0.06239 -0.09044 0.20234 -0.08773 0.18961 55 4XX -0.00358 -0.00597 -0.00981 0.00290 -0.00837 56 4YY 0.00214 -0.00024 0.00277 0.00172 0.00361 57 4ZZ -0.00100 -0.00011 -0.00306 -0.00291 0.00485 58 4XY 0.00051 0.00127 -0.00278 -0.00873 -0.00405 59 4XZ -0.00028 -0.00524 0.00636 0.01245 0.00482 60 4YZ 0.00061 0.00409 0.00815 -0.00008 -0.00474 61 5 C 1S -0.01640 0.02886 -0.05290 0.01040 -0.01646 62 2S 0.03237 -0.04489 0.08260 -0.00429 0.02554 63 2PX -0.01441 0.02434 0.00504 -0.17065 0.02295 64 2PY 0.00161 -0.04449 0.05243 -0.02668 0.02305 65 2PZ -0.07781 0.08582 0.07683 -0.06265 0.06841 66 3S 0.08333 -0.30937 0.68888 -0.25005 0.32033 67 3PX -0.00078 0.01507 -0.03246 -0.41507 0.04629 68 3PY 0.00924 -0.07701 0.17021 -0.08804 0.18023 69 3PZ -0.06238 0.09045 0.20233 -0.08772 0.18960 70 4XX -0.00358 0.00597 -0.00981 0.00290 -0.00837 71 4YY 0.00214 0.00024 0.00277 0.00172 0.00361 72 4ZZ -0.00100 0.00012 -0.00306 -0.00291 0.00485 73 4XY -0.00051 0.00127 0.00278 0.00873 0.00406 74 4XZ -0.00028 0.00524 0.00636 0.01245 0.00482 75 4YZ -0.00061 0.00409 -0.00815 0.00008 0.00474 76 6 C 1S 0.01322 0.00030 -0.03489 -0.00239 0.01701 77 2S -0.01889 -0.00389 0.05891 0.00149 -0.02773 78 2PX -0.09122 -0.00223 -0.01834 -0.02671 0.00630 79 2PY 0.02483 -0.00011 0.08582 0.00009 -0.11052 80 2PZ 0.07911 -0.01520 -0.00395 -0.01279 0.01621 81 3S -0.12406 0.04205 0.45191 0.03255 -0.27933 82 3PX -0.03388 -0.04673 -0.03327 -0.02724 -0.05996 83 3PY 0.06323 -0.02132 0.22814 0.04452 -0.35789 84 3PZ 0.06415 0.08288 -0.01596 0.03990 -0.01152 85 4XX -0.00649 0.01978 -0.00092 -0.00865 -0.01021 86 4YY 0.00087 -0.00058 -0.01173 0.00128 0.01467 87 4ZZ 0.00846 -0.01898 0.00701 0.00609 -0.00218 88 4XY 0.00174 0.00118 0.00195 0.00602 0.00486 89 4XZ 0.00877 -0.01408 -0.00297 -0.01166 -0.00209 90 4YZ -0.00104 -0.00089 0.00307 0.00131 0.00586 91 7 H 1S 0.00625 0.00247 -0.03955 0.00708 0.05095 92 2S 0.00267 -0.00142 -0.57818 -0.02756 0.62082 93 8 H 1S -0.01110 0.00029 -0.01235 0.01987 0.06882 94 2S -0.01439 0.01096 -0.30488 0.20738 0.97061 95 9 H 1S -0.01109 -0.00028 -0.01235 0.01987 0.06882 96 2S -0.01438 -0.01094 -0.30489 0.20738 0.97061 97 10 H 1S 0.00625 -0.00248 -0.03955 0.00708 0.05095 98 2S 0.00267 0.00138 -0.57825 -0.02766 0.62086 99 11 H 1S -0.01023 -0.00602 -0.04291 -0.04482 -0.02301 100 2S -0.03200 0.09633 -0.58048 -0.34948 -0.25417 101 12 H 1S -0.01948 0.03854 -0.00690 0.05805 0.00139 102 2S -0.02387 0.14114 -0.40789 0.72190 -0.26278 103 13 H 1S -0.01025 0.00603 -0.04291 -0.04481 -0.02301 104 2S -0.03202 -0.09634 -0.58046 -0.34946 -0.25419 105 14 H 1S -0.01947 -0.03854 -0.00690 0.05805 0.00139 106 2S -0.02385 -0.14114 -0.40791 0.72192 -0.26282 107 15 C 1S 0.01159 0.03305 -0.03211 -0.01454 0.00794 108 2S -0.02863 -0.06082 0.06462 0.01431 -0.01561 109 2PX 0.09480 0.04069 -0.01874 -0.09763 -0.03034 110 2PY 0.04407 0.06532 -0.03146 -0.02502 0.00158 111 2PZ -0.07111 -0.05311 -0.10095 -0.13314 -0.06453 112 3S -0.05031 -0.29562 0.37762 0.30084 -0.02057 113 3PX -0.01452 -0.00437 -0.07195 -0.20786 -0.05006 114 3PY 0.04366 0.10250 -0.06927 -0.08488 -0.04344 115 3PZ -0.01745 -0.01955 -0.27127 -0.31847 -0.10633 116 4XX -0.00825 0.00708 0.00030 0.00909 0.00797 117 4YY -0.00058 -0.00153 0.00182 -0.00233 -0.00178 118 4ZZ 0.01011 0.00116 -0.01011 -0.01170 -0.00593 119 4XY -0.00011 -0.00225 0.00451 -0.00437 -0.01136 120 4XZ 0.01272 0.00610 0.00147 0.00891 0.00194 121 4YZ -0.00342 0.00173 -0.00914 -0.01098 -0.00275 122 16 O 1S -0.00196 -0.01753 -0.01152 -0.01828 -0.01262 123 2S -0.00290 0.02685 0.02690 0.02065 0.03460 124 2PX -0.16090 -0.04949 -0.01903 -0.09509 -0.07242 125 2PY -0.02387 0.01014 0.01651 0.04938 0.02437 126 2PZ 0.24312 0.01787 0.01434 0.00451 -0.02056 127 3S 0.04946 0.18332 0.12830 0.24148 0.10760 128 3PX -0.12922 -0.05818 -0.04007 -0.12375 -0.09926 129 3PY -0.01040 0.02602 0.07952 0.08770 0.04963 130 3PZ 0.18097 0.01451 0.00688 0.04609 -0.04295 131 4XX 0.00250 -0.00909 0.00309 -0.00966 -0.00153 132 4YY -0.00448 -0.00360 0.00264 -0.00339 0.00501 133 4ZZ -0.00443 -0.00441 -0.00265 -0.00928 -0.00060 134 4XY -0.00549 -0.00285 0.00085 0.00227 0.00093 135 4XZ -0.00254 -0.00085 0.00973 -0.00139 0.00569 136 4YZ 0.00683 0.00020 0.00065 -0.00467 0.00231 137 17 C 1S 0.00271 0.00000 -0.03572 0.04816 -0.04229 138 2S -0.00786 0.00000 0.07471 -0.05804 0.08811 139 2PX 0.09434 0.00000 0.05603 -0.00667 0.03990 140 2PY 0.00000 0.06178 -0.00001 0.00001 0.00000 141 2PZ -0.08721 0.00000 0.11730 -0.17651 0.10513 142 3S -0.00760 -0.00001 0.44967 -0.76686 0.58145 143 3PX 0.01653 0.00001 0.20779 0.00433 0.17781 144 3PY -0.00001 0.10597 -0.00002 0.00003 0.00000 145 3PZ 0.03070 0.00001 0.30885 -0.37689 0.27579 146 4XX 0.02141 0.00000 -0.01011 0.00420 -0.00155 147 4YY 0.00381 0.00000 -0.00052 -0.00171 -0.00457 148 4ZZ -0.02583 0.00000 -0.00204 0.00626 -0.00123 149 4XY 0.00000 0.00502 0.00000 0.00000 0.00000 150 4XZ -0.00381 0.00000 0.00716 -0.00071 0.00644 151 4YZ 0.00000 -0.00041 0.00000 0.00000 0.00000 152 18 C 1S 0.01159 -0.03305 -0.03211 -0.01454 0.00794 153 2S -0.02863 0.06082 0.06462 0.01431 -0.01561 154 2PX 0.09477 -0.04067 -0.01874 -0.09762 -0.03033 155 2PY -0.04406 0.06530 0.03147 0.02504 -0.00158 156 2PZ -0.07107 0.05310 -0.10096 -0.13315 -0.06452 157 3S -0.05029 0.29563 0.37762 0.30088 -0.02062 158 3PX -0.01454 0.00441 -0.07196 -0.20786 -0.05005 159 3PY -0.04366 0.10249 0.06930 0.08492 0.04347 160 3PZ -0.01744 0.01954 -0.27129 -0.31849 -0.10628 161 4XX -0.00824 -0.00708 0.00030 0.00909 0.00797 162 4YY -0.00058 0.00153 0.00182 -0.00233 -0.00178 163 4ZZ 0.01011 -0.00116 -0.01011 -0.01170 -0.00593 164 4XY 0.00011 -0.00226 -0.00451 0.00437 0.01136 165 4XZ 0.01272 -0.00610 0.00147 0.00891 0.00194 166 4YZ 0.00342 0.00173 0.00915 0.01099 0.00275 167 19 H 1S -0.12346 0.00000 -0.01174 0.03159 -0.01425 168 2S -0.20076 -0.00001 -0.48878 0.80276 -0.55204 169 20 H 1S 0.11414 0.00000 -0.02893 0.03102 -0.00894 170 2S 0.15776 0.00000 -0.35371 0.22266 -0.35893 171 21 O 1S -0.00196 0.01753 -0.01152 -0.01828 -0.01262 172 2S -0.00290 -0.02685 0.02690 0.02065 0.03459 173 2PX -0.16086 0.04950 -0.01903 -0.09510 -0.07242 174 2PY 0.02383 0.01014 -0.01651 -0.04938 -0.02437 175 2PZ 0.24307 -0.01785 0.01434 0.00450 -0.02057 176 3S 0.04947 -0.18333 0.12833 0.24147 0.10757 177 3PX -0.12919 0.05819 -0.04008 -0.12376 -0.09927 178 3PY 0.01037 0.02602 -0.07952 -0.08770 -0.04961 179 3PZ 0.18092 -0.01449 0.00687 0.04607 -0.04297 180 4XX 0.00250 0.00909 0.00309 -0.00966 -0.00153 181 4YY -0.00448 0.00360 0.00263 -0.00339 0.00501 182 4ZZ -0.00443 0.00441 -0.00265 -0.00927 -0.00060 183 4XY 0.00549 -0.00285 -0.00085 -0.00227 -0.00093 184 4XZ -0.00254 0.00085 0.00973 -0.00139 0.00569 185 4YZ -0.00683 0.00020 -0.00065 0.00467 -0.00231 186 22 H 1S 0.03956 -0.00781 -0.04068 -0.04665 -0.01025 187 2S 0.08224 -0.14848 -0.61332 -0.59577 -0.13524 188 23 H 1S 0.03959 0.00782 -0.04068 -0.04665 -0.01025 189 2S 0.08228 0.14845 -0.61329 -0.59572 -0.13530 46 47 48 49 50 V V V V V Eigenvalues -- 0.13090 0.13590 0.14069 0.14497 0.15472 1 1 C 1S -0.03600 -0.00557 0.00096 -0.01813 0.02670 2 2S 0.07175 -0.02064 -0.04173 0.02672 -0.01579 3 2PX 0.04357 -0.02948 -0.11731 -0.09367 0.03646 4 2PY 0.05922 0.01082 0.00395 0.05045 -0.06718 5 2PZ -0.08251 -0.02335 0.02627 0.00301 0.02921 6 3S 0.44126 0.21377 0.13855 0.53537 -0.59988 7 3PX -0.09230 -0.04749 -0.13165 -0.31453 0.03565 8 3PY 0.10559 0.08197 0.04059 -0.13456 -0.28626 9 3PZ -0.20173 0.03193 -0.03813 -0.06956 0.03214 10 4XX -0.00499 0.00162 -0.00054 0.00021 0.00912 11 4YY 0.00134 -0.00220 -0.00466 0.00738 0.00081 12 4ZZ 0.00149 -0.00484 -0.00188 -0.00281 -0.00351 13 4XY 0.00326 0.00129 0.00779 -0.00201 0.00095 14 4XZ 0.00218 -0.00972 -0.00839 -0.00027 0.00392 15 4YZ -0.00350 0.00278 0.00013 0.00120 0.00116 16 2 C 1S 0.03599 -0.00557 0.00095 0.01813 0.02670 17 2S -0.07174 -0.02064 -0.04171 -0.02676 -0.01578 18 2PX -0.04353 -0.02946 -0.11739 0.09358 0.03646 19 2PY 0.05920 -0.01081 -0.00398 0.05045 0.06717 20 2PZ 0.08252 -0.02335 0.02625 -0.00297 0.02924 21 3S -0.44121 0.21361 0.13894 -0.53531 -0.59978 22 3PX 0.09237 -0.04745 -0.13193 0.31443 0.03563 23 3PY 0.10555 -0.08204 -0.04047 -0.13461 0.28630 24 3PZ 0.20175 0.03192 -0.03823 0.06954 0.03220 25 4XX 0.00499 0.00161 -0.00054 -0.00021 0.00912 26 4YY -0.00134 -0.00221 -0.00465 -0.00738 0.00081 27 4ZZ -0.00149 -0.00484 -0.00188 0.00281 -0.00352 28 4XY 0.00326 -0.00129 -0.00779 -0.00202 -0.00095 29 4XZ -0.00218 -0.00972 -0.00839 0.00026 0.00392 30 4YZ -0.00350 -0.00278 -0.00013 0.00120 -0.00116 31 3 C 1S 0.00131 0.04060 0.03757 0.03296 -0.07157 32 2S 0.02307 -0.04153 -0.03389 -0.03691 0.07942 33 2PX 0.00644 -0.02178 -0.08402 -0.00328 0.02281 34 2PY 0.07713 -0.00893 -0.01362 0.22467 -0.03296 35 2PZ -0.02974 -0.05857 -0.01159 0.01565 0.01265 36 3S -0.28715 -0.69448 -0.66919 -0.75290 1.17041 37 3PX -0.14858 -0.14683 -0.26834 0.02192 0.00111 38 3PY 0.11875 -0.06919 -0.08301 0.75968 -0.12650 39 3PZ -0.04305 -0.02634 -0.11928 0.04231 0.04570 40 4XX -0.00872 -0.00456 -0.00432 0.00348 -0.00919 41 4YY 0.00754 0.00164 0.00263 0.00293 0.00055 42 4ZZ 0.00183 0.01021 0.00944 -0.00022 -0.00548 43 4XY 0.00832 0.00564 0.00976 0.00105 -0.00038 44 4XZ -0.00439 0.00235 -0.00632 0.00197 0.00327 45 4YZ -0.00154 -0.00025 -0.00300 0.00052 -0.00330 46 4 C 1S -0.00885 0.00651 -0.04242 0.03949 0.01226 47 2S 0.00610 -0.00488 0.03841 -0.01528 -0.00733 48 2PX 0.03868 0.16863 -0.03452 -0.00847 0.07265 49 2PY 0.02072 0.03027 -0.06091 0.07638 -0.00520 50 2PZ 0.01134 -0.15265 0.02113 -0.07420 0.06116 51 3S 0.15473 -0.21920 0.77099 -0.87680 -0.21102 52 3PX 0.19460 0.45182 -0.07694 -0.03464 0.27542 53 3PY -0.00461 0.06244 -0.23626 -0.10030 0.10375 54 3PZ 0.00131 -0.42697 -0.04445 -0.18865 0.24427 55 4XX -0.00097 0.00720 -0.00135 0.00464 -0.00322 56 4YY -0.00377 0.00387 0.00007 -0.00122 -0.00335 57 4ZZ 0.00289 -0.00837 -0.00794 0.00758 0.00890 58 4XY -0.00111 0.00715 0.00322 0.00045 0.00655 59 4XZ 0.00265 -0.00180 0.00448 -0.00152 -0.00581 60 4YZ -0.00209 -0.00779 -0.00233 0.00016 0.00754 61 5 C 1S 0.00886 0.00649 -0.04238 -0.03954 0.01226 62 2S -0.00611 -0.00487 0.03839 0.01532 -0.00733 63 2PX -0.03870 0.16862 -0.03453 0.00842 0.07264 64 2PY 0.02071 -0.03027 0.06082 0.07645 0.00522 65 2PZ -0.01131 -0.15264 0.02107 0.07425 0.06114 66 3S -0.15489 -0.21898 0.77020 0.87770 -0.21118 67 3PX -0.19465 0.45178 -0.07697 0.03449 0.27537 68 3PY -0.00465 -0.06252 0.23626 -0.10003 -0.10369 69 3PZ -0.00122 -0.42695 -0.04461 0.18863 0.24421 70 4XX 0.00097 0.00720 -0.00134 -0.00464 -0.00322 71 4YY 0.00377 0.00387 0.00007 0.00121 -0.00335 72 4ZZ -0.00288 -0.00837 -0.00793 -0.00759 0.00890 73 4XY -0.00111 -0.00715 -0.00322 0.00045 -0.00655 74 4XZ -0.00265 -0.00180 0.00447 0.00152 -0.00581 75 4YZ -0.00209 0.00779 0.00233 0.00016 -0.00754 76 6 C 1S -0.00132 0.04059 0.03759 -0.03293 -0.07156 77 2S -0.02306 -0.04151 -0.03391 0.03687 0.07940 78 2PX -0.00639 -0.02177 -0.08399 0.00323 0.02276 79 2PY 0.07713 0.00898 0.01341 0.22468 0.03296 80 2PZ 0.02977 -0.05859 -0.01159 -0.01565 0.01267 81 3S 0.28742 -0.69434 -0.66980 0.75224 1.17027 82 3PX 0.14874 -0.14680 -0.26822 -0.02207 0.00106 83 3PY 0.11873 0.06939 0.08236 0.75976 0.12649 84 3PZ 0.04312 -0.02634 -0.11926 -0.04244 0.04578 85 4XX 0.00873 -0.00457 -0.00431 -0.00348 -0.00919 86 4YY -0.00754 0.00164 0.00263 -0.00293 0.00055 87 4ZZ -0.00183 0.01021 0.00944 0.00023 -0.00548 88 4XY 0.00833 -0.00564 -0.00976 0.00105 0.00038 89 4XZ 0.00439 0.00235 -0.00631 -0.00197 0.00327 90 4YZ -0.00154 0.00025 0.00300 0.00052 0.00330 91 7 H 1S 0.03597 0.00980 0.01448 0.02399 -0.00149 92 2S 0.33128 0.19949 0.16991 1.17757 -0.58440 93 8 H 1S 0.02051 -0.02573 -0.03530 -0.00283 0.02661 94 2S 0.45328 -0.19819 -0.28705 0.47112 0.51445 95 9 H 1S -0.02050 -0.02572 -0.03530 0.00281 0.02661 96 2S -0.45323 -0.19826 -0.28665 -0.47127 0.51449 97 10 H 1S -0.03598 0.00979 0.01450 -0.02398 -0.00149 98 2S -0.33138 0.19920 0.17094 -1.17737 -0.58432 99 11 H 1S 0.00848 0.04422 -0.01956 -0.01282 0.02547 100 2S -0.08470 0.92992 -0.48929 -0.42851 0.25041 101 12 H 1S -0.00512 -0.00644 0.00780 -0.00713 -0.04540 102 2S 0.17867 -0.19376 -0.23723 -0.43636 -0.39605 103 13 H 1S -0.00848 0.04422 -0.01959 0.01280 0.02549 104 2S 0.08468 0.93003 -0.48972 0.42787 0.25045 105 14 H 1S 0.00512 -0.00644 0.00780 0.00714 -0.04540 106 2S -0.17861 -0.19371 -0.23767 0.43612 -0.39614 107 15 C 1S 0.00733 -0.01211 0.03322 0.00517 0.02142 108 2S -0.03961 -0.01339 -0.06828 0.01684 -0.03883 109 2PX -0.17907 -0.10210 -0.22201 0.04533 0.01585 110 2PY 0.17192 -0.03188 0.05799 0.04278 0.00183 111 2PZ -0.05422 -0.16883 0.08838 0.07896 -0.08728 112 3S 0.12258 0.47846 -0.38708 -0.33951 -0.23498 113 3PX -0.30330 -0.37153 -0.51892 0.11112 0.13528 114 3PY 0.33989 -0.14209 0.14073 -0.12650 0.09964 115 3PZ 0.06770 -0.33711 0.29193 0.21602 -0.18559 116 4XX 0.00886 0.00487 0.01177 0.00468 0.00602 117 4YY -0.01448 -0.00606 -0.00509 -0.00333 -0.00804 118 4ZZ 0.00611 -0.00517 -0.00367 0.00173 0.00601 119 4XY 0.00658 -0.00756 -0.01574 -0.00408 0.00254 120 4XZ 0.00401 0.00828 0.01896 -0.00301 -0.00339 121 4YZ 0.00248 -0.00369 0.00626 -0.00022 -0.00593 122 16 O 1S -0.07263 -0.01761 -0.03563 0.02769 -0.01370 123 2S 0.10746 0.03143 0.05634 -0.04507 0.01731 124 2PX 0.02202 -0.08723 -0.11388 -0.01756 -0.00351 125 2PY 0.07912 0.00833 0.03244 -0.01653 0.01492 126 2PZ 0.07963 -0.06970 -0.12722 -0.05661 0.01804 127 3S 0.84205 0.19149 0.39940 -0.33303 0.15430 128 3PX 0.07052 -0.14556 -0.16377 -0.03197 0.05321 129 3PY 0.19681 0.04452 0.06043 -0.08336 0.03565 130 3PZ 0.12903 -0.09836 -0.21998 -0.09260 0.01464 131 4XX -0.03523 -0.00425 -0.01325 0.00656 -0.01095 132 4YY -0.01254 -0.00066 -0.00561 0.00443 -0.00649 133 4ZZ -0.02584 -0.00471 -0.01560 0.00987 -0.00167 134 4XY -0.00463 -0.00006 -0.00695 -0.00235 -0.00562 135 4XZ -0.01079 0.00158 -0.00487 0.00024 -0.00454 136 4YZ 0.00151 0.00119 0.00473 -0.00426 0.00153 137 17 C 1S 0.00000 -0.02006 0.02576 0.00002 0.07664 138 2S 0.00000 0.02821 -0.03374 -0.00002 -0.11931 139 2PX 0.00002 -0.02987 -0.13707 -0.00008 -0.25227 140 2PY 0.37298 0.00002 0.00009 -0.11585 -0.00001 141 2PZ 0.00001 0.03188 0.07134 0.00004 0.08797 142 3S 0.00003 0.27079 -0.40248 -0.00023 -1.21090 143 3PX 0.00005 -0.18394 -0.37759 -0.00021 -0.63778 144 3PY 0.93477 0.00005 0.00028 -0.39567 0.00000 145 3PZ 0.00003 0.13893 0.13080 0.00007 0.17560 146 4XX 0.00000 0.00551 0.01470 0.00001 0.00784 147 4YY 0.00000 -0.01126 -0.01201 0.00000 0.00358 148 4ZZ 0.00000 -0.00062 0.00602 0.00000 0.00318 149 4XY 0.02386 0.00000 0.00000 -0.00492 0.00000 150 4XZ 0.00000 -0.00232 0.00327 0.00000 -0.00024 151 4YZ 0.01536 0.00000 0.00000 -0.00563 0.00000 152 18 C 1S -0.00733 -0.01211 0.03324 -0.00513 0.02140 153 2S 0.03962 -0.01339 -0.06828 -0.01690 -0.03878 154 2PX 0.17913 -0.10207 -0.22189 -0.04551 0.01581 155 2PY 0.17191 0.03194 -0.05802 0.04273 -0.00181 156 2PZ 0.05426 -0.16884 0.08844 -0.07882 -0.08728 157 3S -0.12268 0.47854 -0.38748 0.33905 -0.23474 158 3PX 0.30346 -0.37150 -0.51866 -0.11151 0.13516 159 3PY 0.33986 0.14219 -0.14058 -0.12664 -0.09961 160 3PZ -0.06767 -0.33714 0.29213 -0.21566 -0.18572 161 4XX -0.00886 0.00487 0.01178 -0.00467 0.00601 162 4YY 0.01448 -0.00605 -0.00509 0.00333 -0.00805 163 4ZZ -0.00611 -0.00518 -0.00367 -0.00174 0.00601 164 4XY 0.00657 0.00755 0.01574 -0.00407 -0.00254 165 4XZ -0.00401 0.00828 0.01896 0.00302 -0.00338 166 4YZ 0.00249 0.00369 -0.00626 -0.00023 0.00593 167 19 H 1S 0.00000 -0.00710 0.02550 0.00001 0.01119 168 2S 0.00002 -0.32019 -0.03425 -0.00003 0.17327 169 20 H 1S -0.00001 0.03448 0.05784 0.00003 0.05318 170 2S -0.00008 0.13898 0.75546 0.00042 1.47538 171 21 O 1S 0.07264 -0.01760 -0.03559 -0.02772 -0.01370 172 2S -0.10748 0.03142 0.05628 0.04512 0.01731 173 2PX -0.02198 -0.08724 -0.11391 0.01749 -0.00350 174 2PY 0.07914 -0.00831 -0.03239 -0.01656 -0.01492 175 2PZ -0.07959 -0.06970 -0.12729 0.05650 0.01804 176 3S -0.84215 0.19139 0.39888 0.33334 0.15434 177 3PX -0.07047 -0.14557 -0.16381 0.03188 0.05321 178 3PY 0.19685 -0.04448 -0.06028 -0.08341 -0.03566 179 3PZ -0.12897 -0.09837 -0.22009 0.09240 0.01464 180 4XX 0.03524 -0.00424 -0.01324 -0.00657 -0.01094 181 4YY 0.01254 -0.00066 -0.00560 -0.00444 -0.00649 182 4ZZ 0.02584 -0.00471 -0.01558 -0.00988 -0.00167 183 4XY -0.00463 0.00006 0.00696 -0.00234 0.00562 184 4XZ 0.01079 0.00158 -0.00487 -0.00024 -0.00454 185 4YZ 0.00151 -0.00119 -0.00473 -0.00426 -0.00153 186 22 H 1S -0.04090 -0.03751 0.00978 0.00618 0.00695 187 2S -0.25099 -0.70860 0.60378 -0.31877 -0.09084 188 23 H 1S 0.04090 -0.03751 0.00978 -0.00616 0.00697 189 2S 0.25104 -0.70848 0.60347 0.31951 -0.09060 51 52 53 54 55 V V V V V Eigenvalues -- 0.17187 0.17331 0.17611 0.20202 0.20529 1 1 C 1S -0.06949 -0.02200 -0.04218 -0.00439 -0.04021 2 2S 0.11198 0.06179 0.07079 0.03035 0.09631 3 2PX -0.04965 0.06250 -0.05757 -0.03622 -0.06602 4 2PY 0.06484 0.02855 0.04984 0.03846 0.02163 5 2PZ -0.05694 0.00289 0.06482 -0.06568 -0.02808 6 3S 0.87597 0.28467 0.40540 0.09239 0.25658 7 3PX -0.46530 0.10912 -0.31182 -0.13818 -0.47253 8 3PY 0.31745 0.17420 0.22736 0.11917 0.37584 9 3PZ -0.26647 0.08618 -0.04710 -0.23502 -0.21551 10 4XX -0.00193 -0.00522 -0.00559 -0.00095 0.00324 11 4YY -0.01050 0.00710 -0.00582 0.00002 -0.00975 12 4ZZ -0.00212 0.00152 -0.00023 0.00595 0.00159 13 4XY -0.00381 -0.00518 -0.00447 -0.00665 -0.00552 14 4XZ -0.00400 0.00050 -0.00155 0.00974 -0.00029 15 4YZ -0.00280 -0.00741 0.00139 0.01307 -0.00280 16 2 C 1S 0.06948 -0.02199 0.04220 -0.00446 0.04019 17 2S -0.11197 0.06178 -0.07081 0.03053 -0.09626 18 2PX 0.04966 0.06249 0.05757 -0.03634 0.06589 19 2PY 0.06482 -0.02855 0.04987 -0.03852 0.02148 20 2PZ 0.05694 0.00284 -0.06483 -0.06573 0.02796 21 3S -0.87584 0.28477 -0.40572 0.09270 -0.25604 22 3PX 0.46534 0.10912 0.31181 -0.13904 0.47218 23 3PY 0.31732 -0.17418 0.22748 -0.12003 0.37538 24 3PZ 0.26652 0.08614 0.04702 -0.23547 0.21510 25 4XX 0.00193 -0.00522 0.00559 -0.00095 -0.00324 26 4YY 0.01050 0.00710 0.00582 0.00001 0.00974 27 4ZZ 0.00212 0.00152 0.00024 0.00596 -0.00158 28 4XY -0.00381 0.00518 -0.00447 0.00666 -0.00550 29 4XZ 0.00399 0.00050 0.00155 0.00973 0.00031 30 4YZ -0.00280 0.00742 0.00138 -0.01306 -0.00282 31 3 C 1S -0.01117 0.05801 -0.01613 -0.01367 -0.05311 32 2S 0.05627 -0.06590 0.03081 0.00134 0.09871 33 2PX -0.08093 0.05066 -0.08069 -0.11535 0.00775 34 2PY 0.01736 0.02158 -0.02447 0.07805 -0.11583 35 2PZ -0.05173 -0.09697 0.00036 0.24685 0.00223 36 3S -0.09133 -0.97333 0.17544 0.27694 0.64992 37 3PX -0.17486 0.19013 -0.14464 -0.34969 -0.03868 38 3PY -0.19613 0.18694 -0.20230 0.46167 -0.71078 39 3PZ -0.28879 -0.33866 0.27975 0.90973 -0.05664 40 4XX -0.00501 0.00790 -0.00953 0.00450 -0.00100 41 4YY 0.00570 -0.00294 0.00109 0.00042 0.00098 42 4ZZ 0.00014 0.00411 0.00579 -0.00910 -0.00685 43 4XY 0.00198 -0.00786 0.00771 0.00477 0.00274 44 4XZ -0.00644 0.00184 -0.00641 -0.00618 0.00336 45 4YZ 0.01276 0.00489 -0.00973 -0.00942 0.00237 46 4 C 1S -0.08949 -0.04013 0.05618 0.04710 0.06103 47 2S 0.08257 0.02821 -0.04233 -0.04747 -0.07924 48 2PX -0.04161 -0.07474 -0.03929 -0.02409 0.03363 49 2PY 0.05822 -0.05649 -0.06920 0.06360 0.01580 50 2PZ 0.06924 -0.02187 -0.04404 0.11630 -0.04113 51 3S 1.68800 0.78035 -1.04173 -0.88892 -0.77475 52 3PX -0.13434 -0.20836 -0.04400 0.05906 0.13995 53 3PY 0.42822 -0.29026 -0.25320 0.24487 0.16589 54 3PZ 0.14857 -0.22235 -0.05045 0.61283 -0.21024 55 4XX -0.00126 0.00552 -0.00069 -0.00726 0.00146 56 4YY -0.01600 0.00004 0.01410 -0.00019 0.00930 57 4ZZ 0.00307 -0.01383 0.00002 0.01414 0.00806 58 4XY 0.00203 -0.00501 0.00287 0.00618 -0.00098 59 4XZ 0.00375 -0.00473 0.00543 0.00657 -0.00220 60 4YZ -0.00292 -0.00980 0.00083 0.01394 0.00367 61 5 C 1S 0.08948 -0.04018 -0.05614 0.04722 -0.06094 62 2S -0.08256 0.02825 0.04231 -0.04762 0.07915 63 2PX 0.04161 -0.07472 0.03933 -0.02403 -0.03372 64 2PY 0.05823 0.05643 -0.06925 -0.06367 0.01568 65 2PZ -0.06926 -0.02184 0.04408 0.11623 0.04133 66 3S -1.68778 0.78119 1.04103 -0.89050 0.77303 67 3PX 0.13438 -0.20832 0.04418 0.05936 -0.14004 68 3PY 0.42829 0.29007 -0.25347 -0.24537 0.16548 69 3PZ -0.14864 -0.22229 0.05074 0.61248 0.21141 70 4XX 0.00126 0.00552 0.00069 -0.00726 -0.00148 71 4YY 0.01600 0.00003 -0.01410 -0.00017 -0.00930 72 4ZZ -0.00308 -0.01382 -0.00001 0.01416 -0.00803 73 4XY 0.00204 0.00501 0.00286 -0.00618 -0.00099 74 4XZ -0.00375 -0.00474 -0.00542 0.00656 0.00221 75 4YZ -0.00292 0.00980 0.00081 -0.01394 0.00365 76 6 C 1S 0.01119 0.05801 0.01609 -0.01379 0.05307 77 2S -0.05629 -0.06590 -0.03077 0.00156 -0.09869 78 2PX 0.08094 0.05068 0.08060 -0.11529 -0.00785 79 2PY 0.01734 -0.02161 -0.02444 -0.07786 -0.11605 80 2PZ 0.05170 -0.09699 -0.00022 0.24681 -0.00187 81 3S 0.09098 -0.97346 -0.17467 0.27847 -0.64917 82 3PX 0.17490 0.19012 0.14429 -0.34966 0.03851 83 3PY -0.19623 -0.18709 -0.20218 -0.46041 -0.71195 84 3PZ 0.28870 -0.33892 -0.27930 0.90967 0.05812 85 4XX 0.00502 0.00790 0.00953 0.00449 0.00100 86 4YY -0.00571 -0.00294 -0.00109 0.00043 -0.00098 87 4ZZ -0.00013 0.00411 -0.00580 -0.00912 0.00683 88 4XY 0.00198 0.00786 0.00770 -0.00477 0.00273 89 4XZ 0.00644 0.00185 0.00641 -0.00617 -0.00337 90 4YZ 0.01276 -0.00490 -0.00973 0.00942 0.00238 91 7 H 1S 0.01356 -0.00718 -0.00652 0.01240 -0.05377 92 2S -0.11826 0.50022 -0.27004 0.39163 -1.07637 93 8 H 1S 0.04303 0.01255 0.03514 0.00995 0.01043 94 2S 1.08927 -0.07682 0.63300 -0.35067 0.81247 95 9 H 1S -0.04303 0.01254 -0.03514 0.01000 -0.01039 96 2S -1.08935 -0.07681 -0.63284 -0.34908 -0.81348 97 10 H 1S -0.01356 -0.00717 0.00652 0.01233 0.05381 98 2S 0.11845 0.50042 0.26961 0.38958 1.07737 99 11 H 1S 0.01520 0.01051 0.01784 -0.04561 -0.02979 100 2S 0.72183 -0.44608 -0.19681 -0.03019 -0.67613 101 12 H 1S -0.01289 0.01961 -0.01450 -0.03365 -0.01353 102 2S 0.37101 -0.03022 -0.42556 0.08483 -0.35881 103 13 H 1S -0.01520 0.01049 -0.01785 -0.04569 0.02970 104 2S -0.72190 -0.44589 0.19713 -0.03159 0.67594 105 14 H 1S 0.01290 0.01962 0.01447 -0.03367 0.01348 106 2S -0.37104 -0.02995 0.42550 0.08412 0.35921 107 15 C 1S 0.00601 -0.03739 -0.08000 -0.03370 0.05051 108 2S -0.00008 0.05552 0.08690 0.03786 -0.08966 109 2PX 0.04554 0.10723 -0.04061 -0.07590 0.03242 110 2PY -0.07434 -0.02996 0.03742 -0.07189 0.00641 111 2PZ 0.00272 -0.02256 -0.16869 0.00724 0.10573 112 3S -0.07485 0.56170 1.47985 0.69903 -0.56858 113 3PX 0.13801 0.33966 -0.22791 -0.22501 0.13700 114 3PY -0.17754 -0.27396 0.33971 -0.34237 0.23020 115 3PZ 0.12967 -0.05091 -0.63590 -0.04413 0.52983 116 4XX 0.00517 -0.00828 -0.00123 -0.01024 0.00687 117 4YY 0.00775 0.01240 -0.01307 0.00261 0.00878 118 4ZZ -0.00506 -0.00213 -0.00386 0.00535 0.00243 119 4XY -0.00291 0.00990 0.00107 -0.02075 0.00098 120 4XZ -0.00033 -0.00548 -0.00165 -0.00230 -0.00203 121 4YZ 0.00144 0.00732 0.00439 0.00937 -0.00405 122 16 O 1S 0.01853 0.04399 0.00127 0.03521 0.00261 123 2S -0.00557 -0.06963 0.00334 -0.03568 0.00547 124 2PX -0.04597 0.12704 -0.01385 -0.01278 -0.00558 125 2PY -0.03547 -0.07402 -0.04003 -0.10531 0.01541 126 2PZ -0.00402 0.01949 -0.00853 -0.05746 -0.02363 127 3S -0.30455 -0.57324 -0.02188 -0.50137 -0.09100 128 3PX -0.01657 0.27298 -0.07371 0.00490 0.02384 129 3PY -0.05839 -0.17207 -0.07203 -0.22941 -0.01909 130 3PZ -0.02553 0.04423 0.01419 -0.10288 -0.06071 131 4XX 0.01297 0.00557 0.00623 0.01617 -0.00185 132 4YY 0.01103 0.01013 -0.00273 0.01498 0.00179 133 4ZZ 0.01286 0.01544 0.00512 0.01560 0.00717 134 4XY 0.00240 0.00112 -0.00424 0.00738 0.00076 135 4XZ 0.00697 -0.00338 0.00382 -0.00334 -0.00583 136 4YZ 0.00365 0.00298 -0.00539 0.00877 -0.00122 137 17 C 1S 0.00000 -0.00075 0.00000 -0.06663 -0.00008 138 2S 0.00000 -0.00793 0.00000 0.13216 0.00014 139 2PX -0.00004 -0.27844 0.00004 -0.20333 -0.00020 140 2PY -0.13810 0.00003 0.00351 -0.00002 0.02707 141 2PZ 0.00000 0.06781 -0.00003 -0.05290 -0.00001 142 3S -0.00002 -0.16492 -0.00006 0.73806 0.00096 143 3PX -0.00011 -0.77579 0.00011 -0.62920 -0.00066 144 3PY -0.26723 0.00003 -0.17631 0.00009 -0.04665 145 3PZ -0.00001 0.14378 -0.00007 -0.17252 -0.00012 146 4XX 0.00000 -0.00060 0.00000 0.00512 0.00001 147 4YY 0.00000 0.00255 0.00000 -0.00969 -0.00001 148 4ZZ 0.00000 -0.00101 0.00000 0.00264 0.00000 149 4XY -0.00849 0.00000 -0.00152 0.00000 0.00529 150 4XZ 0.00000 -0.00898 0.00000 -0.01656 -0.00001 151 4YZ -0.00817 0.00000 -0.00414 0.00000 0.00041 152 18 C 1S -0.00602 -0.03734 0.07999 -0.03363 -0.05052 153 2S 0.00009 0.05547 -0.08690 0.03770 0.08965 154 2PX -0.04553 0.10727 0.04053 -0.07576 -0.03255 155 2PY -0.07433 0.02999 0.03744 0.07180 0.00647 156 2PZ -0.00274 -0.02245 0.16872 0.00730 -0.10580 157 3S 0.07500 0.56079 -1.47974 0.69853 0.56916 158 3PX -0.13798 0.33985 0.22768 -0.22464 -0.13728 159 3PY -0.17745 0.27421 0.33964 0.34175 0.23071 160 3PZ -0.12974 -0.05043 0.63600 -0.04360 -0.53020 161 4XX -0.00517 -0.00828 0.00123 -0.01023 -0.00688 162 4YY -0.00775 0.01241 0.01307 0.00262 -0.00878 163 4ZZ 0.00506 -0.00213 0.00386 0.00535 -0.00242 164 4XY -0.00292 -0.00990 0.00107 0.02075 0.00102 165 4XZ 0.00033 -0.00548 0.00165 -0.00230 0.00202 166 4YZ 0.00143 -0.00732 0.00439 -0.00936 -0.00405 167 19 H 1S 0.00000 -0.01887 0.00001 0.00176 0.00000 168 2S -0.00003 -0.35732 0.00015 -0.35328 -0.00054 169 20 H 1S 0.00000 0.01547 0.00000 0.02769 0.00004 170 2S 0.00013 1.04854 -0.00013 0.28745 0.00026 171 21 O 1S -0.01852 0.04400 -0.00128 0.03521 -0.00256 172 2S 0.00555 -0.06964 -0.00331 -0.03567 -0.00552 173 2PX 0.04599 0.12702 0.01382 -0.01281 0.00546 174 2PY -0.03546 0.07400 -0.04005 0.10531 0.01561 175 2PZ 0.00402 0.01948 0.00851 -0.05747 0.02350 176 3S 0.30443 -0.57338 0.02205 -0.50156 0.09013 177 3PX 0.01661 0.27300 0.07365 0.00490 -0.02402 178 3PY -0.05835 0.17205 -0.07210 0.22950 -0.01859 179 3PZ 0.02552 0.04421 -0.01421 -0.10291 0.06046 180 4XX -0.01297 0.00557 -0.00623 0.01617 0.00187 181 4YY -0.01103 0.01014 0.00273 0.01499 -0.00177 182 4ZZ -0.01285 0.01544 -0.00513 0.01561 -0.00714 183 4XY 0.00240 -0.00113 -0.00424 -0.00738 0.00074 184 4XZ -0.00697 -0.00338 -0.00382 -0.00335 0.00582 185 4YZ 0.00365 -0.00299 -0.00539 -0.00876 -0.00123 186 22 H 1S 0.02122 -0.02104 0.02924 0.02592 -0.03407 187 2S 0.03081 -0.47228 1.12441 -0.31773 -0.90727 188 23 H 1S -0.02123 -0.02105 -0.02921 0.02585 0.03408 189 2S -0.03096 -0.47295 -1.12436 -0.31885 0.90670 56 57 58 59 60 V V V V V Eigenvalues -- 0.21061 0.22030 0.22376 0.22761 0.23989 1 1 C 1S 0.03014 -0.04423 0.00945 0.00420 0.00427 2 2S -0.05217 0.01577 -0.05343 0.00772 -0.01483 3 2PX 0.08645 0.14047 -0.06853 0.05292 0.09250 4 2PY -0.12503 0.07235 0.03835 0.03471 0.03031 5 2PZ 0.01078 0.11948 -0.01865 -0.01025 0.07432 6 3S -0.73059 0.99635 0.04736 -0.31276 -0.23640 7 3PX 0.20604 0.63841 -0.16531 0.06064 0.47565 8 3PY -0.43521 0.32893 -0.01928 0.17221 0.14000 9 3PZ 0.06076 0.36271 -0.01292 0.06070 0.29383 10 4XX -0.01175 -0.00761 0.00913 -0.00198 -0.00485 11 4YY 0.00378 0.00122 -0.01058 0.00452 0.00437 12 4ZZ 0.00609 -0.00456 -0.00205 -0.00372 -0.00355 13 4XY 0.00871 -0.02130 0.00834 0.00189 0.00546 14 4XZ -0.00476 -0.01333 0.00362 -0.00366 -0.00601 15 4YZ 0.00812 -0.01228 -0.00473 -0.00163 0.00396 16 2 C 1S 0.03016 -0.04423 0.00942 -0.00422 -0.00425 17 2S -0.05222 0.01578 -0.05337 -0.00771 0.01487 18 2PX 0.08649 0.14044 -0.06861 -0.05289 -0.09251 19 2PY 0.12501 -0.07238 -0.03831 0.03468 0.03040 20 2PZ 0.01080 0.11945 -0.01869 0.01028 -0.07436 21 3S -0.73082 0.99643 0.04789 0.31309 0.23575 22 3PX 0.20628 0.63822 -0.16576 -0.06047 -0.47581 23 3PY 0.43518 -0.32904 0.01947 0.17210 0.14027 24 3PZ 0.06084 0.36261 -0.01310 -0.06060 -0.29402 25 4XX -0.01176 -0.00760 0.00914 0.00198 0.00485 26 4YY 0.00379 0.00122 -0.01059 -0.00452 -0.00436 27 4ZZ 0.00609 -0.00456 -0.00205 0.00372 0.00356 28 4XY -0.00871 0.02130 -0.00833 0.00190 0.00545 29 4XZ -0.00477 -0.01333 0.00362 0.00366 0.00601 30 4YZ -0.00813 0.01228 0.00473 -0.00163 0.00395 31 3 C 1S 0.01412 0.03499 -0.05145 -0.00092 -0.04628 32 2S -0.01115 -0.04149 0.04413 -0.00655 0.04057 33 2PX -0.16895 0.20388 0.06882 -0.03048 0.03148 34 2PY -0.18750 -0.11575 0.01722 0.00201 0.00503 35 2PZ -0.03397 0.11272 -0.11371 -0.00364 0.03122 36 3S -0.21232 -0.63134 0.93846 0.02286 1.08665 37 3PX -0.66247 0.87867 0.52931 0.20304 0.13407 38 3PY -0.78586 -0.56377 0.08098 0.04731 -0.07605 39 3PZ -0.16208 0.44220 -0.28148 -0.06844 -0.00126 40 4XX 0.00438 0.00731 -0.01320 -0.00262 -0.00914 41 4YY -0.00453 -0.00341 0.00506 -0.00361 0.01963 42 4ZZ 0.00051 0.00106 -0.00213 0.00512 -0.01589 43 4XY 0.00398 -0.01023 -0.00482 -0.00719 0.00632 44 4XZ -0.00522 0.00717 0.00079 -0.01652 0.00126 45 4YZ 0.00245 -0.01082 0.00552 -0.00185 0.00948 46 4 C 1S -0.00947 -0.01042 0.02797 0.02002 -0.02519 47 2S -0.00462 0.01343 -0.03438 -0.02158 0.02420 48 2PX -0.02154 0.01425 -0.08099 -0.30121 -0.07448 49 2PY -0.01274 0.00319 0.03364 -0.05510 0.30666 50 2PZ -0.05321 0.05578 -0.06499 -0.01122 0.02209 51 3S 0.19919 0.10462 -0.52415 -0.36265 0.46695 52 3PX 0.05351 -0.03946 -0.36711 -1.24018 -0.29141 53 3PY 0.05350 0.06475 0.13976 -0.26130 1.26248 54 3PZ -0.39963 0.05186 -0.08215 0.01868 0.08823 55 4XX 0.01382 0.00041 0.00327 -0.00173 0.00766 56 4YY -0.00228 0.00340 -0.00262 0.00615 -0.02357 57 4ZZ -0.01410 -0.00696 0.00422 -0.00211 0.01338 58 4XY 0.00571 -0.00479 -0.01584 0.00816 0.00248 59 4XZ 0.00533 -0.01090 0.00341 0.00380 -0.00457 60 4YZ 0.00096 0.01451 -0.00866 0.00053 -0.00089 61 5 C 1S -0.00949 -0.01040 0.02801 -0.02002 0.02517 62 2S -0.00459 0.01341 -0.03443 0.02158 -0.02417 63 2PX -0.02151 0.01424 -0.08090 0.30122 0.07457 64 2PY 0.01266 -0.00311 -0.03341 -0.05515 0.30671 65 2PZ -0.05322 0.05579 -0.06500 0.01122 -0.02201 66 3S 0.19939 0.10441 -0.52460 0.36258 -0.46643 67 3PX 0.05361 -0.03950 -0.36678 1.24009 0.29198 68 3PY -0.05378 -0.06442 -0.13895 -0.26148 1.26261 69 3PZ -0.39959 0.05192 -0.08230 -0.01867 -0.08808 70 4XX 0.01382 0.00041 0.00327 0.00173 -0.00766 71 4YY -0.00229 0.00341 -0.00260 -0.00615 0.02357 72 4ZZ -0.01409 -0.00697 0.00421 0.00211 -0.01339 73 4XY -0.00571 0.00479 0.01584 0.00817 0.00246 74 4XZ 0.00533 -0.01090 0.00341 -0.00380 0.00457 75 4YZ -0.00096 -0.01451 0.00866 0.00053 -0.00089 76 6 C 1S 0.01412 0.03499 -0.05142 0.00093 0.04631 77 2S -0.01115 -0.04150 0.04410 0.00654 -0.04059 78 2PX -0.16887 0.20386 0.06873 0.03057 -0.03169 79 2PY 0.18745 0.11574 -0.01711 0.00202 0.00501 80 2PZ -0.03400 0.11274 -0.11368 0.00367 -0.03117 81 3S -0.21222 -0.63147 0.93791 -0.02297 -1.08729 82 3PX -0.66225 0.87868 0.52895 -0.20271 -0.13520 83 3PY 0.78566 0.56372 -0.08065 0.04741 -0.07620 84 3PZ -0.16202 0.44230 -0.28146 0.06855 0.00138 85 4XX 0.00437 0.00732 -0.01319 0.00262 0.00914 86 4YY -0.00453 -0.00342 0.00505 0.00361 -0.01963 87 4ZZ 0.00051 0.00106 -0.00213 -0.00512 0.01590 88 4XY -0.00397 0.01023 0.00481 -0.00718 0.00630 89 4XZ -0.00521 0.00717 0.00079 0.01652 -0.00126 90 4YZ -0.00246 0.01082 -0.00551 -0.00185 0.00948 91 7 H 1S -0.03780 -0.02188 0.01554 -0.01978 0.10541 92 2S -0.85503 -0.33743 -0.21274 -0.00584 -0.16458 93 8 H 1S -0.03608 0.04043 0.00774 0.01680 0.02732 94 2S 0.76563 0.21712 -0.15557 -0.05629 -0.44589 95 9 H 1S -0.03607 0.04042 0.00771 -0.01678 -0.02735 96 2S 0.76537 0.21733 -0.15508 0.05628 0.44597 97 10 H 1S -0.03775 -0.02191 0.01544 0.01978 -0.10543 98 2S -0.85470 -0.33749 -0.21315 0.00582 0.16484 99 11 H 1S 0.00839 0.00183 -0.01789 0.04135 -0.04733 100 2S 0.11552 -0.08363 0.01754 1.11112 -0.09426 101 12 H 1S 0.03631 -0.05227 0.06544 -0.03423 -0.02955 102 2S 0.14588 -0.24252 0.75384 -1.25110 -0.63816 103 13 H 1S 0.00837 0.00185 -0.01786 -0.04136 0.04736 104 2S 0.11538 -0.08348 0.01733 -1.11111 0.09422 105 14 H 1S 0.03632 -0.05227 0.06545 0.03423 0.02950 106 2S 0.14597 -0.24247 0.75427 1.25112 0.63747 107 15 C 1S -0.03491 0.02735 0.06130 0.03220 -0.02309 108 2S 0.05135 -0.04873 -0.07636 -0.02776 0.02259 109 2PX -0.02741 -0.07541 0.01108 -0.10084 0.06199 110 2PY -0.01267 0.05778 0.11705 -0.04457 0.21071 111 2PZ 0.10890 -0.03563 -0.07098 0.04456 -0.06418 112 3S 0.60590 -0.41688 -1.04292 -0.70503 0.45085 113 3PX -0.23559 -0.27610 0.20603 -0.11677 0.28424 114 3PY -0.15383 0.22702 0.34074 -0.17719 0.79242 115 3PZ 0.43028 -0.22657 -0.30119 0.13207 -0.21815 116 4XX -0.00946 -0.00420 0.01594 0.00623 0.00239 117 4YY 0.01265 0.00148 -0.00052 0.00661 -0.01691 118 4ZZ -0.00053 0.00371 -0.00433 -0.00943 0.01084 119 4XY -0.00004 -0.00635 -0.00210 0.00385 -0.00191 120 4XZ 0.00616 0.00558 -0.00303 0.00787 -0.00533 121 4YZ 0.01381 -0.02209 -0.01500 -0.00019 0.00211 122 16 O 1S 0.03799 0.00931 0.00800 -0.01648 0.00388 123 2S -0.04468 -0.03039 0.00249 0.01877 0.00346 124 2PX 0.03293 -0.09624 -0.11185 -0.00943 -0.01044 125 2PY -0.13429 -0.08252 -0.08344 0.07122 -0.03827 126 2PZ -0.05941 -0.06072 -0.08659 -0.03340 -0.00416 127 3S -0.54072 -0.06705 -0.17370 0.23072 -0.14124 128 3PX 0.05975 -0.26866 -0.22438 -0.03591 -0.05928 129 3PY -0.25361 -0.21978 -0.24499 0.08897 -0.12063 130 3PZ -0.10564 -0.11831 -0.17594 -0.03695 0.00255 131 4XX 0.01925 0.00072 -0.00133 -0.01310 0.00053 132 4YY 0.01186 -0.00341 0.00169 -0.00217 -0.00324 133 4ZZ 0.01457 -0.00450 0.01527 -0.00811 0.00993 134 4XY 0.00181 0.00789 -0.00097 0.00165 -0.01241 135 4XZ -0.00325 -0.01126 -0.00534 -0.00520 -0.00481 136 4YZ 0.00582 -0.00443 -0.00087 -0.00226 -0.00829 137 17 C 1S -0.06699 -0.04092 -0.08956 0.00002 0.00001 138 2S 0.09595 0.04931 0.10976 -0.00003 0.00000 139 2PX -0.04054 -0.06519 -0.10011 0.00002 0.00001 140 2PY 0.00001 0.00000 0.00001 0.08501 0.07958 141 2PZ -0.08612 -0.17305 0.19104 0.00004 -0.00013 142 3S 0.94621 0.54200 1.51309 -0.00022 -0.00032 143 3PX -0.31593 -0.27790 -0.49523 0.00009 0.00006 144 3PY 0.00005 -0.00005 -0.00007 0.14787 -0.24831 145 3PZ -0.24167 -0.62209 0.29350 0.00012 -0.00029 146 4XX 0.00788 -0.00046 0.01009 0.00000 0.00000 147 4YY -0.01125 -0.01500 -0.01362 0.00000 0.00000 148 4ZZ -0.00276 0.01586 -0.00455 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.01157 0.00583 150 4XZ -0.01879 -0.00922 -0.00656 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00657 -0.00399 152 18 C 1S -0.03492 0.02736 0.06132 -0.03219 0.02302 153 2S 0.05135 -0.04872 -0.07637 0.02775 -0.02252 154 2PX -0.02733 -0.07544 0.01096 0.10085 -0.06201 155 2PY 0.01261 -0.05772 -0.11690 -0.04457 0.21081 156 2PZ 0.10872 -0.03557 -0.07074 -0.04459 0.06428 157 3S 0.60634 -0.41703 -1.04354 0.70487 -0.44952 158 3PX -0.23545 -0.27619 0.20572 0.11676 -0.28444 159 3PY 0.15371 -0.22690 -0.34037 -0.17727 0.79290 160 3PZ 0.42975 -0.22642 -0.30042 -0.13222 0.21869 161 4XX -0.00947 -0.00420 0.01594 -0.00622 -0.00240 162 4YY 0.01264 0.00148 -0.00051 -0.00662 0.01691 163 4ZZ -0.00053 0.00371 -0.00434 0.00943 -0.01084 164 4XY 0.00004 0.00635 0.00210 0.00385 -0.00191 165 4XZ 0.00616 0.00559 -0.00302 -0.00787 0.00533 166 4YZ -0.01381 0.02209 0.01501 -0.00019 0.00209 167 19 H 1S -0.01210 0.07058 -0.05332 0.00000 0.00002 168 2S -0.25196 0.46504 -1.33924 0.00001 0.00057 169 20 H 1S 0.01861 0.01159 0.05997 -0.00001 -0.00001 170 2S -0.25617 -0.16304 0.05176 0.00006 -0.00010 171 21 O 1S 0.03799 0.00931 0.00800 0.01646 -0.00386 172 2S -0.04467 -0.03039 0.00248 -0.01875 -0.00348 173 2PX 0.03291 -0.09620 -0.11182 0.00945 0.01050 174 2PY 0.13433 0.08251 0.08342 0.07115 -0.03823 175 2PZ -0.05938 -0.06069 -0.08661 0.03342 0.00421 176 3S -0.54074 -0.06696 -0.17367 -0.23039 0.14091 177 3PX 0.05969 -0.26858 -0.22428 0.03591 0.05946 178 3PY 0.25365 0.21975 0.24496 0.08882 -0.12062 179 3PZ -0.10555 -0.11828 -0.17601 0.03698 -0.00245 180 4XX 0.01925 0.00072 -0.00133 0.01309 -0.00052 181 4YY 0.01186 -0.00341 0.00170 0.00216 0.00326 182 4ZZ 0.01457 -0.00450 0.01527 0.00810 -0.00992 183 4XY -0.00181 -0.00789 0.00096 0.00165 -0.01242 184 4XZ -0.00325 -0.01126 -0.00534 0.00520 0.00481 185 4YZ -0.00582 0.00443 0.00086 -0.00226 -0.00830 186 22 H 1S 0.00768 -0.04264 -0.05005 0.01084 -0.03178 187 2S 0.13741 0.03165 0.19596 -0.32427 0.01788 188 23 H 1S 0.00768 -0.04265 -0.05004 -0.01085 0.03184 189 2S 0.13811 0.03143 0.19507 0.32424 -0.01807 61 62 63 64 65 V V V V V Eigenvalues -- 0.24679 0.25519 0.28056 0.31703 0.34527 1 1 C 1S -0.02177 0.00545 0.04921 0.02135 -0.00743 2 2S -0.02013 -0.01927 -0.07036 0.01363 0.02074 3 2PX 0.10442 -0.00888 -0.12032 0.10931 0.10795 4 2PY 0.02104 -0.00276 0.06028 0.10083 0.11866 5 2PZ 0.01712 -0.01973 -0.04260 -0.09372 0.14208 6 3S 0.53956 -0.06657 -1.36077 -1.10137 -0.12327 7 3PX 0.43551 -0.03602 -0.46166 0.24753 0.81845 8 3PY 0.15658 0.09754 1.03945 0.92956 0.86332 9 3PZ 0.15448 0.05693 -0.21945 -0.23393 0.75733 10 4XX -0.01807 -0.00343 -0.01220 -0.02005 -0.00113 11 4YY -0.00101 -0.00134 0.00653 0.01260 0.01196 12 4ZZ 0.00698 0.00292 0.00306 0.01003 -0.00640 13 4XY -0.01635 0.00173 -0.00352 0.00317 0.00601 14 4XZ -0.00887 -0.00167 -0.01578 0.00057 -0.01114 15 4YZ -0.00091 -0.00300 -0.00077 -0.00080 0.00241 16 2 C 1S -0.02176 -0.00546 -0.04921 -0.02135 0.00743 17 2S -0.02015 0.01928 0.07036 -0.01364 -0.02073 18 2PX 0.10439 0.00889 0.12037 -0.10929 -0.10794 19 2PY -0.02107 -0.00280 0.06029 0.10085 0.11866 20 2PZ 0.01706 0.01974 0.04260 0.09372 -0.14207 21 3S 0.53932 0.06683 1.36082 1.10126 0.12330 22 3PX 0.43531 0.03610 0.46196 -0.24741 -0.81839 23 3PY -0.15680 0.09743 1.03937 0.92963 0.86344 24 3PZ 0.15432 -0.05688 0.21949 0.23392 -0.75725 25 4XX -0.01807 0.00343 0.01219 0.02005 0.00113 26 4YY -0.00101 0.00134 -0.00652 -0.01260 -0.01196 27 4ZZ 0.00698 -0.00292 -0.00306 -0.01002 0.00639 28 4XY 0.01636 0.00174 -0.00352 0.00316 0.00601 29 4XZ -0.00887 0.00167 0.01578 -0.00057 0.01114 30 4YZ 0.00092 -0.00300 -0.00078 -0.00080 0.00241 31 3 C 1S 0.03533 -0.01838 -0.05735 -0.02211 -0.03974 32 2S -0.02973 0.02125 0.05969 0.03820 0.02029 33 2PX 0.07967 0.00073 0.06834 0.06997 -0.20312 34 2PY -0.10962 0.01738 0.09746 0.03968 0.05524 35 2PZ 0.14318 0.05564 0.04417 -0.18155 0.16718 36 3S -0.65590 0.43134 1.17693 0.30913 1.08358 37 3PX 0.16048 -0.06845 0.77911 0.35883 -1.18331 38 3PY -0.50488 0.09005 0.41892 -0.05243 0.49827 39 3PZ 0.52351 0.35670 0.33627 -0.59412 0.65425 40 4XX 0.01125 0.00335 -0.00215 -0.02673 -0.00870 41 4YY -0.00162 0.00653 0.00869 0.00891 0.00650 42 4ZZ -0.00132 -0.01039 -0.01212 0.01422 -0.00076 43 4XY -0.00396 0.01215 -0.02431 -0.00899 0.00385 44 4XZ -0.00441 0.00344 0.00789 0.00112 -0.02047 45 4YZ -0.00478 -0.02213 -0.00600 -0.00278 -0.00412 46 4 C 1S 0.03108 0.03025 0.03883 -0.00848 0.02961 47 2S -0.04250 -0.02802 -0.01567 0.02217 0.00054 48 2PX -0.03061 -0.01886 -0.00362 0.04490 0.09742 49 2PY 0.08737 -0.14490 0.01788 -0.10510 0.08553 50 2PZ -0.02830 0.22459 0.13720 -0.07942 0.08009 51 3S -0.60886 -0.43863 -0.84604 0.12719 -0.79739 52 3PX -0.24177 -0.08912 0.00203 0.11771 0.49188 53 3PY 0.25340 -0.69603 -0.15869 -0.40593 0.14811 54 3PZ -0.08467 0.81162 0.80024 -0.31183 0.78660 55 4XX 0.00355 -0.00794 -0.00655 -0.00178 -0.00488 56 4YY 0.00365 0.01164 0.00085 0.00653 -0.00388 57 4ZZ -0.00265 0.00080 0.01142 -0.00294 0.01197 58 4XY -0.01386 0.00155 -0.00396 -0.00293 0.00206 59 4XZ 0.00859 -0.00484 -0.00400 -0.00162 0.02358 60 4YZ 0.00965 -0.00645 -0.00545 -0.00146 -0.00123 61 5 C 1S 0.03111 -0.03024 -0.03882 0.00848 -0.02961 62 2S -0.04251 0.02801 0.01565 -0.02218 -0.00053 63 2PX -0.03067 0.01882 0.00362 -0.04491 -0.09740 64 2PY -0.08720 -0.14491 0.01788 -0.10510 0.08553 65 2PZ -0.02827 -0.22461 -0.13717 0.07944 -0.08012 66 3S -0.60939 0.43844 0.84597 -0.12717 0.79739 67 3PX -0.24200 0.08891 -0.00200 -0.11770 -0.49194 68 3PY -0.25261 -0.69604 -0.15872 -0.40595 0.14824 69 3PZ -0.08447 -0.81162 -0.80023 0.31179 -0.78660 70 4XX 0.00355 0.00794 0.00655 0.00178 0.00488 71 4YY 0.00366 -0.01164 -0.00085 -0.00653 0.00388 72 4ZZ -0.00266 -0.00080 -0.01142 0.00294 -0.01197 73 4XY 0.01386 0.00155 -0.00397 -0.00293 0.00206 74 4XZ 0.00859 0.00484 0.00400 0.00163 -0.02358 75 4YZ -0.00965 -0.00645 -0.00546 -0.00146 -0.00122 76 6 C 1S 0.03533 0.01837 0.05738 0.02213 0.03973 77 2S -0.02972 -0.02126 -0.05969 -0.03818 -0.02031 78 2PX 0.07971 -0.00066 -0.06837 -0.07000 0.20314 79 2PY 0.10954 0.01739 0.09750 0.03967 0.05523 80 2PZ 0.14316 -0.05564 -0.04406 0.18160 -0.16721 81 3S -0.65614 -0.43123 -1.17785 -0.30975 -1.08301 82 3PX 0.16068 0.06881 -0.77958 -0.35937 1.18376 83 3PY 0.50460 0.09000 0.41927 -0.05236 0.49815 84 3PZ 0.52360 -0.35663 -0.33578 0.59432 -0.65450 85 4XX 0.01125 -0.00335 0.00215 0.02674 0.00870 86 4YY -0.00162 -0.00653 -0.00869 -0.00891 -0.00650 87 4ZZ -0.00132 0.01038 0.01212 -0.01422 0.00076 88 4XY 0.00397 0.01216 -0.02432 -0.00899 0.00385 89 4XZ -0.00441 -0.00344 -0.00789 -0.00112 0.02047 90 4YZ 0.00479 -0.02213 -0.00599 -0.00278 -0.00412 91 7 H 1S -0.01279 0.02884 0.03689 0.03418 0.03499 92 2S -0.30342 0.01485 0.12473 -0.05001 0.12213 93 8 H 1S 0.00785 0.01019 0.04897 0.03211 0.05290 94 2S 0.18659 0.03915 0.56793 0.06987 -0.32854 95 9 H 1S 0.00786 -0.01017 -0.04899 -0.03213 -0.05289 96 2S 0.18681 -0.03923 -0.56780 -0.06984 0.32851 97 10 H 1S -0.01282 -0.02883 -0.03691 -0.03420 -0.03497 98 2S -0.30317 -0.01485 -0.12475 0.05006 -0.12214 99 11 H 1S -0.06390 0.02303 -0.01602 -0.01004 0.06531 100 2S 0.10061 0.70622 0.09852 -0.13022 -0.28711 101 12 H 1S 0.05367 0.03823 0.03951 0.02265 -0.03962 102 2S 0.61705 0.46362 0.14905 0.23787 0.30487 103 13 H 1S -0.06387 -0.02304 0.01600 0.01003 -0.06531 104 2S 0.10104 -0.70624 -0.09854 0.13021 0.28714 105 14 H 1S 0.05368 -0.03822 -0.03951 -0.02264 0.03963 106 2S 0.61707 -0.46343 -0.14906 -0.23788 -0.30481 107 15 C 1S -0.02614 -0.05588 0.04364 0.07633 0.01899 108 2S 0.05519 0.08252 -0.04238 -0.12035 -0.00605 109 2PX -0.01995 0.01359 0.16529 -0.09779 -0.20303 110 2PY -0.06248 0.24677 -0.07230 0.14670 -0.17265 111 2PZ 0.07754 0.16215 -0.13572 -0.18867 0.08383 112 3S 0.35148 0.82869 -0.88886 -1.11918 -0.38144 113 3PX -0.31949 0.12243 0.82681 -0.21011 -0.73644 114 3PY -0.03065 1.01922 -0.42642 0.33127 -0.86060 115 3PZ 0.14952 0.52070 -0.59890 -0.49130 0.22703 116 4XX -0.00667 0.00575 -0.00263 0.02644 0.00040 117 4YY -0.00136 -0.01987 0.00771 -0.00535 0.00980 118 4ZZ 0.00313 0.01015 0.00326 -0.01241 -0.01033 119 4XY 0.00561 -0.00283 -0.00664 -0.00051 -0.00479 120 4XZ 0.00434 -0.00447 -0.00732 0.00904 0.00830 121 4YZ 0.00550 -0.00504 0.00098 0.00060 0.00103 122 16 O 1S -0.03277 0.02334 -0.00070 -0.01559 -0.01211 123 2S 0.02118 -0.01428 -0.00771 0.04125 0.03103 124 2PX 0.14240 -0.01041 0.05923 -0.26683 -0.09604 125 2PY 0.17374 -0.08646 0.04797 -0.02859 -0.01334 126 2PZ -0.05318 -0.00285 0.09308 -0.12725 -0.04370 127 3S 0.58299 -0.43289 0.05469 0.14005 0.22363 128 3PX 0.18655 0.01490 0.14457 -0.51026 -0.11748 129 3PY 0.37303 -0.22092 0.10324 -0.09562 0.09847 130 3PZ -0.06429 -0.08399 0.23800 -0.24170 -0.12292 131 4XX -0.00942 0.01836 -0.00934 -0.01054 0.00609 132 4YY -0.01736 0.00320 0.00433 0.00119 0.00869 133 4ZZ -0.02083 0.01185 -0.00209 0.00697 -0.00528 134 4XY -0.00760 -0.01079 0.01169 -0.00558 0.00972 135 4XZ 0.01150 0.00002 -0.00031 0.00077 0.00960 136 4YZ 0.00212 -0.00663 0.00695 -0.00350 0.01422 137 17 C 1S 0.04535 0.00000 0.00000 0.00000 0.00000 138 2S -0.07278 -0.00001 0.00000 0.00001 -0.00001 139 2PX 0.04985 0.00001 0.00001 0.00000 -0.00001 140 2PY -0.00002 -0.04807 0.02359 -0.17816 -0.18037 141 2PZ 0.32068 0.00003 -0.00001 -0.00003 0.00001 142 3S -0.49323 0.00005 -0.00009 -0.00004 0.00005 143 3PX 0.21570 0.00001 0.00003 -0.00001 0.00000 144 3PY -0.00013 -0.46135 0.50898 -0.74937 0.01882 145 3PZ 1.04680 0.00006 0.00008 -0.00002 -0.00002 146 4XX -0.00430 0.00000 0.00000 0.00000 0.00000 147 4YY 0.01712 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.01696 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.01045 0.00485 -0.00238 -0.01075 150 4XZ 0.01693 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 -0.00404 0.00409 -0.01768 -0.00896 152 18 C 1S -0.02613 0.05589 -0.04367 -0.07636 -0.01897 153 2S 0.05517 -0.08253 0.04242 0.12037 0.00605 154 2PX -0.01994 -0.01359 -0.16532 0.09781 0.20302 155 2PY 0.06252 0.24678 -0.07227 0.14669 -0.17265 156 2PZ 0.07751 -0.16214 0.13576 0.18871 -0.08386 157 3S 0.35132 -0.82900 0.88982 1.11996 0.38076 158 3PX -0.31944 -0.12237 -0.82727 0.20983 0.73671 159 3PY 0.03085 1.01918 -0.42621 0.33147 -0.86082 160 3PZ 0.14944 -0.52072 0.59919 0.49158 -0.22733 161 4XX -0.00667 -0.00575 0.00262 -0.02645 -0.00040 162 4YY -0.00136 0.01987 -0.00771 0.00535 -0.00980 163 4ZZ 0.00312 -0.01015 -0.00325 0.01241 0.01032 164 4XY -0.00561 -0.00283 -0.00664 -0.00051 -0.00479 165 4XZ 0.00434 0.00447 0.00732 -0.00904 -0.00830 166 4YZ -0.00550 -0.00503 0.00096 0.00059 0.00104 167 19 H 1S -0.08544 -0.00001 -0.00001 -0.00001 0.00001 168 2S -1.01723 -0.00014 0.00000 0.00000 -0.00002 169 20 H 1S -0.01463 0.00000 0.00000 0.00000 0.00000 170 2S 0.41819 0.00001 0.00001 0.00001 0.00000 171 21 O 1S -0.03277 -0.02335 0.00070 0.01559 0.01211 172 2S 0.02119 0.01429 0.00770 -0.04126 -0.03103 173 2PX 0.14240 0.01040 -0.05917 0.26687 0.09602 174 2PY -0.17376 -0.08649 0.04797 -0.02861 -0.01334 175 2PZ -0.05318 0.00283 -0.09310 0.12723 0.04371 176 3S 0.58304 0.43303 -0.05464 -0.14010 -0.22364 177 3PX 0.18658 -0.01494 -0.14447 0.51035 0.11743 178 3PY -0.37308 -0.22097 0.10319 -0.09570 0.09850 179 3PZ -0.06429 0.08394 -0.23802 0.24168 0.12295 180 4XX -0.00942 -0.01836 0.00935 0.01055 -0.00609 181 4YY -0.01736 -0.00320 -0.00433 -0.00119 -0.00870 182 4ZZ -0.02083 -0.01185 0.00209 -0.00697 0.00528 183 4XY 0.00759 -0.01079 0.01169 -0.00558 0.00972 184 4XZ 0.01150 -0.00002 0.00031 -0.00076 -0.00960 185 4YZ -0.00212 -0.00663 0.00695 -0.00351 0.01422 186 22 H 1S 0.02600 -0.04038 -0.02307 0.01609 0.01071 187 2S 0.04762 -0.72096 0.38007 -0.09827 -0.11750 188 23 H 1S 0.02600 0.04037 0.02312 -0.01606 -0.01075 189 2S 0.04771 0.72096 -0.38013 0.09819 0.11753 66 67 68 69 70 V V V V V Eigenvalues -- 0.39847 0.42230 0.48772 0.50023 0.51631 1 1 C 1S 0.04680 0.08301 0.01015 0.00120 -0.00844 2 2S -0.01705 -0.00267 0.28198 0.02184 -0.14089 3 2PX -0.18833 -0.08228 -0.15706 -0.08746 0.09213 4 2PY -0.05240 0.19151 -0.30768 -0.24020 0.17240 5 2PZ -0.09131 0.00077 -0.01713 -0.15607 -0.03298 6 3S -1.21031 -3.57749 -0.26479 0.03961 0.10754 7 3PX -1.56941 -0.79602 0.14463 0.12058 -0.09486 8 3PY -0.38877 2.68767 0.51605 0.39257 -0.28392 9 3PZ -0.65323 -0.39482 0.04460 0.15939 0.08883 10 4XX 0.01020 -0.00733 0.00388 -0.03556 -0.00383 11 4YY 0.00590 0.02094 0.06649 0.02719 -0.03539 12 4ZZ -0.00913 -0.00834 -0.01634 -0.00753 0.01362 13 4XY -0.00358 -0.00825 -0.01748 0.00485 -0.00840 14 4XZ 0.00944 -0.00444 0.00833 -0.01394 -0.00523 15 4YZ -0.00510 -0.00360 -0.01885 0.00484 -0.01246 16 2 C 1S -0.04680 -0.08302 0.01015 0.00120 -0.00844 17 2S 0.01708 0.00267 0.28197 0.02184 -0.14091 18 2PX 0.18832 0.08231 -0.15704 -0.08744 0.09212 19 2PY -0.05243 0.19148 0.30774 0.24022 -0.17238 20 2PZ 0.09131 -0.00075 -0.01714 -0.15604 -0.03302 21 3S 1.21020 3.57755 -0.26453 0.03948 0.10783 22 3PX 1.56934 0.79636 0.14453 0.12052 -0.09473 23 3PY -0.38894 2.68757 -0.51579 -0.39273 0.28411 24 3PZ 0.65319 0.39496 0.04455 0.15937 0.08884 25 4XX -0.01021 0.00733 0.00388 -0.03556 -0.00383 26 4YY -0.00590 -0.02094 0.06648 0.02719 -0.03539 27 4ZZ 0.00913 0.00834 -0.01634 -0.00753 0.01362 28 4XY -0.00358 -0.00826 0.01748 -0.00484 0.00839 29 4XZ -0.00943 0.00444 0.00833 -0.01394 -0.00523 30 4YZ -0.00510 -0.00360 0.01885 -0.00484 0.01245 31 3 C 1S 0.05068 0.07509 -0.01200 -0.00872 0.00981 32 2S -0.02133 -0.05446 0.01878 0.02481 0.03051 33 2PX 0.12341 -0.15071 0.08420 0.11233 0.00920 34 2PY -0.07550 -0.10559 -0.05891 -0.00379 0.02768 35 2PZ 0.23961 -0.08281 0.07512 0.10437 0.22254 36 3S -1.66974 -1.84304 0.02028 0.08895 -0.32405 37 3PX 0.83306 -0.32842 -0.22236 -0.06534 0.02028 38 3PY -0.90772 -1.38678 0.24359 0.21367 -0.29187 39 3PZ 1.23925 -0.18443 -0.14511 -0.23575 -0.35936 40 4XX 0.01077 0.00231 -0.03126 -0.00881 -0.02290 41 4YY -0.00388 0.00400 0.01441 -0.02700 0.02541 42 4ZZ -0.00899 -0.01005 0.00729 0.04018 0.00842 43 4XY -0.01002 -0.00991 0.02195 0.01724 -0.02885 44 4XZ 0.00433 -0.00928 0.00423 -0.02376 0.02944 45 4YZ -0.01421 -0.01223 0.02469 0.02223 0.02634 46 4 C 1S -0.00751 -0.03447 0.00400 0.00237 -0.00180 47 2S -0.03203 -0.01895 -0.02479 0.11140 -0.06930 48 2PX -0.00552 0.03753 -0.21495 0.15520 0.07638 49 2PY 0.13872 0.01000 -0.15892 -0.00021 -0.33063 50 2PZ 0.16096 -0.01433 -0.09252 -0.23338 -0.02421 51 3S 0.37277 1.16527 -0.04820 -0.11805 0.14847 52 3PX -0.11446 0.10556 0.24421 -0.17461 -0.17018 53 3PY 0.86436 0.35849 0.18029 -0.03488 0.43783 54 3PZ 0.22549 -1.03829 0.14701 0.29151 -0.05655 55 4XX 0.00091 0.02095 0.00445 -0.01212 0.01615 56 4YY -0.00647 -0.00078 -0.03332 0.01756 -0.06904 57 4ZZ 0.00327 -0.02239 0.02075 0.02885 0.03768 58 4XY -0.00253 -0.00010 0.02742 -0.02427 -0.01514 59 4XZ -0.00620 0.00956 -0.03345 0.03967 0.00042 60 4YZ 0.00477 0.00058 -0.00397 0.01240 0.01382 61 5 C 1S 0.00751 0.03447 0.00401 0.00236 -0.00180 62 2S 0.03203 0.01897 -0.02479 0.11141 -0.06929 63 2PX 0.00553 -0.03750 -0.21494 0.15521 0.07640 64 2PY 0.13874 0.00999 0.15894 0.00022 0.33063 65 2PZ -0.16096 0.01430 -0.09251 -0.23338 -0.02423 66 3S -0.37271 -1.16535 -0.04833 -0.11799 0.14834 67 3PX 0.11455 -0.10554 0.24414 -0.17458 -0.17029 68 3PY 0.86438 0.35845 -0.18028 0.03484 -0.43769 69 3PZ -0.22547 1.03834 0.14715 0.29143 -0.05645 70 4XX -0.00091 -0.02095 0.00444 -0.01211 0.01615 71 4YY 0.00647 0.00079 -0.03332 0.01756 -0.06904 72 4ZZ -0.00326 0.02239 0.02075 0.02884 0.03769 73 4XY -0.00252 -0.00010 -0.02743 0.02427 0.01513 74 4XZ 0.00620 -0.00956 -0.03345 0.03968 0.00041 75 4YZ 0.00477 0.00058 0.00397 -0.01240 -0.01383 76 6 C 1S -0.05069 -0.07509 -0.01201 -0.00872 0.00980 77 2S 0.02133 0.05443 0.01877 0.02483 0.03049 78 2PX -0.12344 0.15066 0.08420 0.11232 0.00919 79 2PY -0.07546 -0.10560 0.05890 0.00377 -0.02768 80 2PZ -0.23962 0.08280 0.07517 0.10434 0.22255 81 3S 1.67005 1.84350 0.02045 0.08886 -0.32389 82 3PX -0.83306 0.32867 -0.22217 -0.06544 0.02045 83 3PY -0.90766 -1.38693 -0.24367 -0.21358 0.29172 84 3PZ -1.23953 0.18428 -0.14512 -0.23577 -0.35946 85 4XX -0.01077 -0.00232 -0.03127 -0.00881 -0.02290 86 4YY 0.00389 -0.00400 0.01442 -0.02699 0.02541 87 4ZZ 0.00898 0.01005 0.00729 0.04018 0.00842 88 4XY -0.01001 -0.00991 -0.02195 -0.01724 0.02885 89 4XZ -0.00433 0.00928 0.00423 -0.02376 0.02945 90 4YZ -0.01422 -0.01223 -0.02469 -0.02224 -0.02634 91 7 H 1S -0.01627 0.05853 0.04469 -0.12441 0.09135 92 2S -0.22460 -0.40561 0.02332 0.13398 -0.14078 93 8 H 1S -0.09178 -0.04097 0.14650 -0.01512 -0.03648 94 2S 0.61720 0.89285 -0.07189 0.02169 -0.00289 95 9 H 1S 0.09179 0.04098 0.14650 -0.01511 -0.03647 96 2S -0.61719 -0.89283 -0.07191 0.02173 -0.00295 97 10 H 1S 0.01628 -0.05852 0.04469 -0.12441 0.09137 98 2S 0.22459 0.40562 0.02332 0.13398 -0.14077 99 11 H 1S -0.01866 -0.01685 0.15957 -0.19352 0.01204 100 2S 0.06345 -0.25544 -0.09454 0.07749 -0.04806 101 12 H 1S 0.01945 -0.06466 -0.08836 0.08765 0.07760 102 2S -0.04227 0.04421 0.04508 0.01178 0.02631 103 13 H 1S 0.01868 0.01684 0.15957 -0.19352 0.01202 104 2S -0.06345 0.25550 -0.09449 0.07745 -0.04799 105 14 H 1S -0.01945 0.06466 -0.08834 0.08764 0.07763 106 2S 0.04226 -0.04422 0.04506 0.01179 0.02628 107 15 C 1S 0.01981 -0.05636 0.01434 -0.00810 -0.00136 108 2S -0.07947 0.09744 -0.06815 0.07892 -0.05578 109 2PX -0.23098 0.04613 -0.05781 -0.10221 0.21019 110 2PY -0.00864 0.02659 0.04517 0.11890 0.21580 111 2PZ -0.08606 0.17043 -0.18804 0.08187 -0.16528 112 3S 0.15429 1.18787 0.09555 -0.08634 0.17449 113 3PX -1.23123 -0.40347 0.11736 0.33889 -0.29387 114 3PY 0.13609 0.28971 -0.09275 -0.10885 -0.25576 115 3PZ -0.25300 0.65342 0.22396 0.07875 0.35454 116 4XX -0.01112 -0.00172 0.00548 0.01110 -0.02952 117 4YY 0.00184 -0.00109 -0.01469 0.04206 0.03368 118 4ZZ 0.00563 0.00515 0.02122 -0.04148 -0.01709 119 4XY 0.00017 0.00362 -0.00846 0.00559 -0.00363 120 4XZ 0.00915 0.00728 0.00494 -0.00134 0.01009 121 4YZ -0.00538 0.00106 0.01929 -0.02073 0.02666 122 16 O 1S -0.02385 0.01310 -0.00675 0.00319 -0.00661 123 2S 0.00399 -0.03885 0.11543 -0.05327 -0.03871 124 2PX -0.09534 0.12782 -0.03206 -0.09534 0.03350 125 2PY 0.02095 0.01202 0.02843 -0.09950 -0.07177 126 2PZ -0.14315 0.01425 -0.05572 0.06578 -0.07379 127 3S 0.52663 -0.14406 -0.27607 0.19895 0.37970 128 3PX -0.35696 0.17067 0.09622 0.03059 0.06952 129 3PY 0.02610 -0.04268 -0.01670 0.15092 0.24518 130 3PZ -0.25667 -0.02550 -0.03374 0.07551 -0.08960 131 4XX -0.01094 0.01169 0.01341 -0.03648 -0.02171 132 4YY -0.01352 -0.00917 0.01989 0.03942 0.03411 133 4ZZ -0.02092 -0.00885 0.04219 -0.02640 -0.03435 134 4XY 0.00810 -0.01130 -0.00625 0.01511 0.00427 135 4XZ -0.00641 -0.00547 -0.01095 0.01560 0.02659 136 4YZ -0.00342 -0.01071 0.00335 0.01449 0.01754 137 17 C 1S 0.00000 0.00000 0.00612 -0.01208 -0.00767 138 2S -0.00001 -0.00001 -0.06245 0.29084 0.20390 139 2PX 0.00001 -0.00001 0.23003 -0.40684 -0.09766 140 2PY -0.09007 0.16496 0.00000 0.00001 0.00004 141 2PZ 0.00000 0.00003 0.00497 -0.09281 -0.32893 142 3S 0.00002 0.00003 0.17387 -0.63630 -0.51612 143 3PX 0.00000 0.00000 -0.34084 0.84632 0.21850 144 3PY -0.30764 -0.06334 -0.00001 -0.00002 -0.00006 145 3PZ -0.00002 -0.00005 0.22088 0.14187 0.78670 146 4XX 0.00000 0.00000 0.03463 -0.00436 0.02702 147 4YY 0.00000 0.00000 -0.00362 -0.02271 -0.02366 148 4ZZ 0.00000 0.00000 -0.02435 0.02327 -0.02054 149 4XY -0.00377 0.00083 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00690 0.01490 0.00149 151 4YZ 0.00340 0.01529 0.00000 0.00000 0.00000 152 18 C 1S -0.01981 0.05637 0.01434 -0.00810 -0.00136 153 2S 0.07946 -0.09742 -0.06814 0.07889 -0.05581 154 2PX 0.23096 -0.04618 -0.05780 -0.10223 0.21018 155 2PY -0.00868 0.02663 -0.04519 -0.11884 -0.21584 156 2PZ 0.08604 -0.17041 -0.18805 0.08183 -0.16536 157 3S -0.15454 -1.18837 0.09532 -0.08618 0.17441 158 3PX 1.23147 0.40370 0.11741 0.33896 -0.29382 159 3PY 0.13602 0.28967 0.09277 0.10873 0.25575 160 3PZ 0.25301 -0.65363 0.22385 0.07891 0.35465 161 4XX 0.01112 0.00172 0.00548 0.01109 -0.02952 162 4YY -0.00184 0.00109 -0.01469 0.04207 0.03368 163 4ZZ -0.00563 -0.00515 0.02122 -0.04148 -0.01710 164 4XY 0.00017 0.00363 0.00846 -0.00559 0.00363 165 4XZ -0.00915 -0.00728 0.00494 -0.00134 0.01009 166 4YZ -0.00538 0.00107 -0.01929 0.02074 -0.02665 167 19 H 1S 0.00000 0.00001 -0.10119 0.03225 -0.11957 168 2S 0.00000 0.00000 -0.21464 0.14483 -0.16282 169 20 H 1S 0.00000 -0.00001 0.13152 -0.11567 0.04252 170 2S -0.00002 0.00001 0.00460 -0.15912 0.06792 171 21 O 1S 0.02385 -0.01310 -0.00675 0.00319 -0.00661 172 2S -0.00398 0.03885 0.11543 -0.05326 -0.03870 173 2PX 0.09532 -0.12784 -0.03207 -0.09534 0.03349 174 2PY 0.02093 0.01201 -0.02841 0.09949 0.07179 175 2PZ 0.14315 -0.01423 -0.05572 0.06578 -0.07379 176 3S -0.52671 0.14407 -0.27604 0.19889 0.37968 177 3PX 0.35696 -0.17073 0.09619 0.03061 0.06952 178 3PY 0.02609 -0.04265 0.01670 -0.15092 -0.24517 179 3PZ 0.25669 0.02552 -0.03374 0.07550 -0.08963 180 4XX 0.01094 -0.01169 0.01341 -0.03648 -0.02171 181 4YY 0.01352 0.00917 0.01989 0.03942 0.03412 182 4ZZ 0.02092 0.00885 0.04219 -0.02640 -0.03435 183 4XY 0.00810 -0.01130 0.00625 -0.01511 -0.00428 184 4XZ 0.00640 0.00547 -0.01095 0.01560 0.02659 185 4YZ -0.00342 -0.01071 -0.00335 -0.01448 -0.01754 186 22 H 1S -0.02956 0.01292 0.11554 -0.11692 0.05284 187 2S 0.11649 -0.23669 -0.03891 0.20503 0.06921 188 23 H 1S 0.02955 -0.01295 0.11554 -0.11693 0.05283 189 2S -0.11646 0.23666 -0.03885 0.20498 0.06921 71 72 73 74 75 V V V V V Eigenvalues -- 0.53852 0.55202 0.55504 0.56426 0.59578 1 1 C 1S 0.00249 0.01511 -0.00710 0.00119 0.00647 2 2S 0.24878 0.01170 0.16048 -0.15609 0.04338 3 2PX 0.04580 -0.01924 -0.00863 -0.16566 -0.18911 4 2PY 0.04766 0.00061 0.09167 -0.08783 0.03180 5 2PZ 0.00655 0.01432 0.35755 0.32790 0.24040 6 3S -0.44165 -0.43022 -0.33208 0.23813 -0.08076 7 3PX -0.05928 -0.25569 -0.11711 0.07527 0.20985 8 3PY -0.11932 0.21956 -0.16207 0.14655 -0.02655 9 3PZ -0.05308 -0.15618 -0.31276 -0.32955 -0.20730 10 4XX 0.03067 0.00639 0.00655 -0.01655 0.01640 11 4YY 0.02625 0.00028 0.01142 -0.01050 -0.00068 12 4ZZ -0.00533 0.00247 -0.00079 -0.00443 0.00217 13 4XY -0.01181 -0.00196 0.02994 0.03272 -0.04225 14 4XZ 0.02593 0.00771 0.00223 -0.03214 0.01884 15 4YZ -0.00141 0.00046 -0.01641 -0.00815 -0.04392 16 2 C 1S 0.00249 -0.01511 -0.00708 0.00117 0.00766 17 2S 0.24879 -0.01164 0.16047 -0.15611 0.04161 18 2PX 0.04582 0.01927 -0.00867 -0.16565 -0.18968 19 2PY -0.04767 0.00055 -0.09173 0.08795 -0.04360 20 2PZ 0.00652 -0.01425 0.35756 0.32789 0.23593 21 3S -0.44159 0.43010 -0.33234 0.23848 -0.07570 22 3PX -0.05929 0.25566 -0.11714 0.07535 0.22724 23 3PY 0.11942 0.21960 0.16195 -0.14647 0.03845 24 3PZ -0.05306 0.15614 -0.31280 -0.32955 -0.19908 25 4XX 0.03067 -0.00639 0.00654 -0.01656 0.01610 26 4YY 0.02625 -0.00028 0.01144 -0.01052 0.00265 27 4ZZ -0.00533 -0.00247 -0.00079 -0.00441 0.00104 28 4XY 0.01180 -0.00196 -0.02993 -0.03272 0.04201 29 4XZ 0.02593 -0.00770 0.00224 -0.03216 0.02052 30 4YZ 0.00141 0.00047 0.01641 0.00815 0.04359 31 3 C 1S -0.00650 0.01652 0.00413 -0.01189 0.02456 32 2S 0.00274 -0.05695 -0.09278 0.14389 -0.20945 33 2PX -0.06938 0.02639 -0.22746 0.24831 -0.12136 34 2PY -0.11938 -0.08515 -0.09259 0.17887 -0.18923 35 2PZ -0.15646 -0.06728 0.10144 -0.02823 -0.07686 36 3S 0.14359 -0.16551 0.47955 -0.42989 0.54496 37 3PX -0.02849 0.08351 0.21223 -0.45618 0.24023 38 3PY 0.30450 -0.09645 0.42125 -0.35842 0.27976 39 3PZ 0.05707 -0.03172 -0.13216 0.17240 0.23327 40 4XX 0.00343 -0.00338 0.00465 0.01821 -0.03026 41 4YY 0.02165 0.00613 -0.04418 -0.02150 0.04656 42 4ZZ -0.02706 -0.00072 0.03848 0.01272 -0.01528 43 4XY -0.00567 0.01082 -0.03231 0.00751 0.00276 44 4XZ 0.01469 0.00028 0.02211 0.00975 -0.02180 45 4YZ -0.02254 -0.00021 0.01462 0.00969 0.01692 46 4 C 1S 0.00824 -0.00626 -0.00349 0.00112 -0.00645 47 2S 0.02041 0.02026 0.10307 -0.02408 0.07407 48 2PX -0.04490 -0.05201 -0.03560 -0.09367 0.05456 49 2PY 0.28554 0.06164 0.08707 0.07775 -0.16283 50 2PZ 0.03720 -0.10500 -0.33389 0.01854 -0.20927 51 3S 0.01457 -0.02767 -0.09583 0.05712 -0.41629 52 3PX 0.03210 -0.11727 0.02602 0.13303 -0.07777 53 3PY -0.43967 -0.02363 -0.18136 -0.01532 0.25096 54 3PZ -0.02942 -0.10475 0.45403 -0.09407 0.24561 55 4XX -0.01214 0.01227 -0.03428 -0.02173 0.01243 56 4YY 0.05203 -0.00632 0.03787 0.00515 -0.01444 57 4ZZ -0.02435 -0.01222 0.01201 0.01218 -0.01027 58 4XY 0.00534 -0.00235 0.01743 0.02180 -0.00648 59 4XZ -0.02145 0.00499 -0.02307 -0.02307 0.01188 60 4YZ -0.02831 -0.00081 0.00744 0.01832 -0.05302 61 5 C 1S 0.00825 0.00626 -0.00349 0.00112 -0.00594 62 2S 0.02038 -0.02022 0.10309 -0.02403 0.07182 63 2PX -0.04491 0.05203 -0.03563 -0.09369 0.05544 64 2PY -0.28552 0.06169 -0.08710 -0.07771 0.16375 65 2PZ 0.03720 0.10487 -0.33393 0.01849 -0.21115 66 3S 0.01460 0.02760 -0.09590 0.05698 -0.41275 67 3PX 0.03213 0.11724 0.02595 0.13313 -0.08781 68 3PY 0.43965 -0.02369 0.18136 0.01540 -0.25374 69 3PZ -0.02932 0.10495 0.45401 -0.09399 0.25760 70 4XX -0.01215 -0.01228 -0.03427 -0.02174 0.01144 71 4YY 0.05203 0.00632 0.03787 0.00516 -0.01435 72 4ZZ -0.02434 0.01223 0.01200 0.01218 -0.00915 73 4XY -0.00533 -0.00235 -0.01742 -0.02179 0.00665 74 4XZ -0.02145 -0.00500 -0.02307 -0.02309 0.01231 75 4YZ 0.02832 -0.00082 -0.00743 -0.01832 0.05313 76 6 C 1S -0.00651 -0.01651 0.00414 -0.01189 0.02410 77 2S 0.00274 0.05686 -0.09281 0.14388 -0.20566 78 2PX -0.06939 -0.02653 -0.22740 0.24816 -0.10350 79 2PY 0.11939 -0.08508 0.09264 -0.17888 0.18492 80 2PZ -0.15636 0.06736 0.10140 -0.02829 -0.07302 81 3S 0.14363 0.16581 0.47921 -0.42929 0.52674 82 3PX -0.02845 -0.08331 0.21205 -0.45582 0.21552 83 3PY -0.30452 -0.09667 -0.42115 0.35815 -0.26759 84 3PZ 0.05699 0.03162 -0.13206 0.17223 0.24103 85 4XX 0.00343 0.00337 0.00466 0.01821 -0.03118 86 4YY 0.02165 -0.00614 -0.04418 -0.02150 0.04694 87 4ZZ -0.02706 0.00073 0.03848 0.01273 -0.01502 88 4XY 0.00567 0.01083 0.03231 -0.00751 -0.00127 89 4XZ 0.01468 -0.00028 0.02211 0.00975 -0.02112 90 4YZ 0.02255 -0.00022 -0.01463 -0.00970 -0.01817 91 7 H 1S 0.05195 0.02801 -0.12923 -0.13148 0.27256 92 2S 0.00657 -0.09898 0.23918 -0.00956 -0.07178 93 8 H 1S 0.13776 -0.02528 -0.03349 -0.20491 0.26747 94 2S 0.00824 0.18106 0.04585 -0.01286 -0.11347 95 9 H 1S 0.13776 0.02531 -0.03352 -0.20483 0.26049 96 2S 0.00822 -0.18106 0.04593 -0.01290 -0.12195 97 10 H 1S 0.05194 -0.02802 -0.12921 -0.13147 0.27342 98 2S 0.00655 0.09908 0.23914 -0.00946 -0.07480 99 11 H 1S 0.07148 0.01551 0.01368 0.04110 0.05321 100 2S -0.05127 0.01571 -0.04904 -0.01259 0.01451 101 12 H 1S -0.04388 -0.05581 -0.19524 -0.10976 0.11353 102 2S 0.06321 -0.19503 0.05509 0.13521 0.00814 103 13 H 1S 0.07149 -0.01550 0.01370 0.04106 0.05718 104 2S -0.05128 -0.01572 -0.04899 -0.01263 0.02280 105 14 H 1S -0.04387 0.05577 -0.19527 -0.10972 0.11168 106 2S 0.06323 0.19499 0.05499 0.13530 0.00137 107 15 C 1S -0.00129 -0.02896 -0.00151 -0.00658 -0.01887 108 2S -0.06159 0.10616 0.05488 0.00135 0.17455 109 2PX -0.11767 -0.00923 -0.04016 0.32204 0.10424 110 2PY 0.07690 0.23212 0.25369 -0.13524 -0.25843 111 2PZ -0.09870 0.05499 -0.02231 -0.02870 0.20333 112 3S 0.03039 0.15503 -0.06710 0.18141 -0.42743 113 3PX 0.26340 0.29895 0.11494 -0.46703 0.01552 114 3PY -0.00799 -0.05865 -0.45290 0.20981 0.28172 115 3PZ 0.26686 0.04583 -0.03142 0.09009 -0.28109 116 4XX -0.01729 0.00409 -0.00927 0.00923 -0.00280 117 4YY 0.00693 -0.01613 0.06044 -0.02088 -0.00194 118 4ZZ -0.00431 0.00573 -0.03638 0.00122 -0.00185 119 4XY -0.02673 -0.01645 -0.00682 0.04967 -0.02240 120 4XZ -0.00765 -0.01007 0.04511 -0.02920 0.01001 121 4YZ 0.01367 -0.00812 0.00135 -0.03007 0.01188 122 16 O 1S -0.00632 0.00757 -0.00014 0.00099 0.01211 123 2S -0.09687 -0.10957 0.01803 -0.12941 -0.06216 124 2PX -0.03390 -0.01136 0.00680 0.08274 0.02074 125 2PY -0.09232 -0.23145 0.12333 -0.15203 -0.09985 126 2PZ -0.12620 -0.04961 0.00981 -0.05624 0.06018 127 3S 0.55383 0.48917 -0.15658 0.52157 0.15070 128 3PX 0.06796 0.23002 0.04172 -0.05162 -0.03969 129 3PY 0.27957 0.10731 0.01223 0.13295 0.00894 130 3PZ -0.00939 0.20545 0.02884 -0.03834 0.00952 131 4XX -0.05865 -0.01888 -0.00353 -0.01982 0.02883 132 4YY 0.03847 0.00755 -0.00223 -0.01098 -0.01084 133 4ZZ -0.04829 -0.01868 -0.00018 -0.04104 -0.01518 134 4XY 0.02525 0.05609 0.00411 -0.00695 0.00383 135 4XZ 0.00611 0.03311 -0.00957 0.03702 0.02589 136 4YZ 0.02695 0.05493 -0.00299 0.00339 0.00557 137 17 C 1S -0.01338 0.00000 0.00818 -0.02071 -0.01825 138 2S 0.31300 -0.00005 -0.06019 0.15728 0.10941 139 2PX -0.33874 0.00004 0.06746 -0.13763 -0.15255 140 2PY -0.00004 -0.90624 0.00016 -0.00010 0.00143 141 2PZ -0.48334 0.00003 0.13271 -0.21884 -0.02609 142 3S -0.68186 0.00007 0.01022 -0.19237 -0.06288 143 3PX 0.93341 -0.00010 -0.15162 0.20588 0.17372 144 3PY 0.00004 1.56840 -0.00027 0.00015 -0.00002 145 3PZ 1.25347 -0.00010 -0.20081 0.51359 -0.05697 146 4XX 0.03411 -0.00001 -0.01677 0.01880 -0.03212 147 4YY -0.05167 0.00002 0.02027 -0.02031 0.00465 148 4ZZ -0.01140 0.00000 0.00650 -0.02590 0.00824 149 4XY -0.00001 -0.05805 0.00001 -0.00001 0.00089 150 4XZ 0.02526 0.00000 0.00755 -0.01497 -0.00876 151 4YZ -0.00001 -0.05609 0.00001 -0.00001 0.00040 152 18 C 1S -0.00129 0.02896 -0.00153 -0.00656 -0.01837 153 2S -0.06156 -0.10612 0.05487 0.00132 0.17268 154 2PX -0.11764 0.00917 -0.04008 0.32180 0.13110 155 2PY -0.07691 0.23204 -0.25364 0.13523 0.27254 156 2PZ -0.09871 -0.05496 -0.02231 -0.02873 0.20484 157 3S 0.03017 -0.15515 -0.06666 0.18106 -0.40307 158 3PX 0.26329 -0.29886 0.11459 -0.46618 -0.05895 159 3PY 0.00807 -0.05847 0.45269 -0.20980 -0.31376 160 3PZ 0.26680 -0.04592 -0.03112 0.08983 -0.27576 161 4XX -0.01729 -0.00410 -0.00928 0.00924 -0.00423 162 4YY 0.00693 0.01616 0.06045 -0.02089 -0.00052 163 4ZZ -0.00431 -0.00574 -0.03638 0.00123 -0.00256 164 4XY 0.02673 -0.01644 0.00682 -0.04966 0.02185 165 4XZ -0.00764 0.01009 0.04510 -0.02919 0.00826 166 4YZ -0.01367 -0.00813 -0.00133 0.03006 -0.01156 167 19 H 1S -0.20249 0.00005 0.05535 -0.13339 0.02463 168 2S -0.30964 0.00006 0.01096 -0.18313 0.03631 169 20 H 1S -0.03584 -0.00001 -0.02379 0.03738 -0.11823 170 2S -0.17528 0.00004 0.10315 -0.02364 0.03536 171 21 O 1S -0.00632 -0.00757 -0.00014 0.00099 0.01163 172 2S -0.09687 0.10963 0.01800 -0.12938 -0.06022 173 2PX -0.03388 0.01135 0.00681 0.08269 0.02380 174 2PY 0.09231 -0.23154 -0.12322 0.15192 0.10803 175 2PZ -0.12618 0.04962 0.00977 -0.05622 0.06226 176 3S 0.55381 -0.48941 -0.15631 0.52120 0.17677 177 3PX 0.06792 -0.23002 0.04179 -0.05163 -0.04842 178 3PY -0.27957 0.10741 -0.01227 -0.13287 -0.01259 179 3PZ -0.00945 -0.20542 0.02885 -0.03830 0.00153 180 4XX -0.05865 0.01890 -0.00352 -0.01984 0.03199 181 4YY 0.03847 -0.00756 -0.00223 -0.01098 -0.01109 182 4ZZ -0.04830 0.01871 -0.00018 -0.04103 -0.01476 183 4XY -0.02523 0.05609 -0.00413 0.00695 -0.00313 184 4XZ 0.00610 -0.03312 -0.00954 0.03699 0.02922 185 4YZ -0.02693 0.05493 0.00297 -0.00339 -0.00501 186 22 H 1S 0.12369 0.03058 -0.09358 -0.10012 -0.04238 187 2S 0.14498 -0.03739 -0.02037 0.08177 -0.00502 188 23 H 1S 0.12371 -0.03060 -0.09360 -0.10012 -0.04300 189 2S 0.14500 0.03733 -0.02049 0.08188 -0.01582 76 77 78 79 80 V V V V V Eigenvalues -- 0.59591 0.61127 0.62245 0.63525 0.64071 1 1 C 1S -0.02284 -0.00182 -0.00974 0.00471 -0.03030 2 2S 0.03347 0.01507 0.11490 0.05763 0.00299 3 2PX 0.01630 0.16744 0.33108 -0.00382 0.15428 4 2PY -0.22221 0.01922 0.09634 0.18820 0.15419 5 2PZ 0.07992 -0.34508 -0.20206 0.20946 0.17542 6 3S -0.09794 0.21204 -0.37710 -0.16993 -0.24667 7 3PX -0.33401 -0.08913 -0.60822 0.14790 -0.24543 8 3PY 0.22756 -0.24454 -0.11053 0.00346 -0.22018 9 3PZ -0.14977 0.40980 0.17573 -0.11548 -0.37517 10 4XX 0.00538 0.01685 0.03448 -0.00196 -0.06853 11 4YY -0.06264 0.00693 0.00761 0.04637 -0.00454 12 4ZZ 0.02126 -0.01403 -0.03909 -0.02118 0.03192 13 4XY -0.00336 0.00204 -0.02654 0.00872 0.00786 14 4XZ -0.03215 -0.00506 -0.05718 -0.00427 -0.02192 15 4YZ -0.00491 -0.00947 0.01426 0.00541 -0.00261 16 2 C 1S 0.02247 0.00182 -0.00974 -0.00468 -0.03031 17 2S -0.03583 -0.01509 0.11493 -0.05758 0.00301 18 2PX -0.00637 -0.16757 0.33101 0.00377 0.15438 19 2PY -0.22014 0.01922 -0.09644 0.18829 -0.15403 20 2PZ -0.09245 0.34518 -0.20179 -0.20963 0.17515 21 3S 0.10235 -0.21196 -0.37726 0.16993 -0.24685 22 3PX 0.32251 0.08941 -0.60807 -0.14782 -0.24594 23 3PY 0.22566 -0.24447 0.11053 0.00336 0.22015 24 3PZ 0.16045 -0.40993 0.17545 0.11579 -0.37494 25 4XX -0.00627 -0.01687 0.03447 0.00203 -0.06852 26 4YY 0.06259 -0.00693 0.00762 -0.04637 -0.00459 27 4ZZ -0.02135 0.01406 -0.03908 0.02114 0.03194 28 4XY -0.00562 0.00204 0.02654 0.00876 -0.00784 29 4XZ 0.03110 0.00510 -0.05718 0.00428 -0.02192 30 4YZ -0.00722 -0.00946 -0.01426 0.00541 0.00262 31 3 C 1S 0.00790 -0.00744 0.01698 -0.01750 0.03034 32 2S -0.06480 -0.03975 -0.17002 0.21722 -0.23055 33 2PX -0.33377 -0.20290 0.18629 0.15988 0.20406 34 2PY -0.07552 -0.04945 -0.12095 0.20470 -0.09770 35 2PZ -0.07024 0.37751 -0.13855 0.14248 -0.00500 36 3S 0.32020 0.27324 0.69042 -0.96477 0.80338 37 3PX 0.45418 0.36753 -0.32329 -0.43798 -0.48635 38 3PY 0.21776 0.31003 0.41561 -0.66214 0.16910 39 3PZ -0.15258 -0.28120 0.10530 -0.58318 0.01692 40 4XX 0.01830 -0.00279 -0.01527 0.00663 0.04173 41 4YY -0.00855 -0.00562 -0.01968 0.01402 -0.02611 42 4ZZ -0.00478 0.00507 0.04399 -0.03180 -0.00103 43 4XY 0.02799 -0.01036 0.00253 0.00500 0.01797 44 4XZ -0.01259 -0.00024 0.03585 -0.01470 -0.00591 45 4YZ -0.02429 0.02122 -0.00457 -0.04388 0.00211 46 4 C 1S -0.00938 0.01755 -0.01421 0.02936 -0.00965 47 2S 0.03902 -0.16447 0.10712 -0.36400 0.03484 48 2PX -0.01762 0.03392 -0.15697 0.02586 -0.05553 49 2PY 0.02099 -0.20690 -0.00960 -0.35730 -0.23147 50 2PZ 0.04451 -0.08860 -0.37651 0.43967 -0.08174 51 3S -0.04989 0.41528 -0.02809 1.34983 -0.31456 52 3PX 0.19170 -0.02743 0.26480 -0.07860 0.12157 53 3PY -0.05600 0.41915 -0.18668 0.91549 0.38689 54 3PZ -0.24181 0.30352 0.70385 -1.44966 0.07349 55 4XX 0.01850 -0.04461 -0.02872 -0.00968 0.02947 56 4YY -0.00141 0.01974 0.03816 0.02875 -0.03385 57 4ZZ -0.02100 0.01768 0.00030 -0.01421 -0.01345 58 4XY 0.00350 -0.00095 0.01064 0.00027 0.01561 59 4XZ -0.00819 0.00370 -0.01080 0.01211 -0.01597 60 4YZ 0.00357 0.00932 -0.02004 0.00866 -0.00805 61 5 C 1S 0.00970 -0.01755 -0.01421 -0.02936 -0.00968 62 2S -0.04291 0.16440 0.10709 0.36402 0.03516 63 2PX 0.01466 -0.03391 -0.15698 -0.02588 -0.05551 64 2PY 0.01243 -0.20682 0.00961 -0.35743 0.23109 65 2PZ -0.03330 0.08882 -0.37630 -0.43978 -0.08207 66 3S 0.07181 -0.41532 -0.02792 -1.34980 -0.31579 67 3PX -0.18729 0.02742 0.26481 0.07870 0.12167 68 3PY -0.04283 0.41890 0.18662 0.91571 -0.38605 69 3PZ 0.22828 -0.30394 0.70326 1.44998 0.07473 70 4XX -0.01913 0.04464 -0.02871 0.00966 0.02947 71 4YY 0.00215 -0.01978 0.03816 -0.02871 -0.03388 72 4ZZ 0.02152 -0.01769 0.00030 0.01421 -0.01343 73 4XY 0.00314 -0.00097 -0.01063 0.00028 -0.01562 74 4XZ 0.00754 -0.00370 -0.01080 -0.01208 -0.01597 75 4YZ 0.00075 0.00931 0.02005 0.00868 0.00806 76 6 C 1S -0.00920 0.00744 0.01697 0.01749 0.03035 77 2S 0.07583 0.03982 -0.16989 -0.21719 -0.23072 78 2PX 0.33979 0.20279 0.18647 -0.16000 0.20382 79 2PY -0.08559 -0.04949 0.12080 0.20477 0.09791 80 2PZ 0.07421 -0.37744 -0.13874 -0.14258 -0.00507 81 3S -0.34870 -0.27345 0.68988 0.96452 0.80397 82 3PX -0.46619 -0.36739 -0.32367 0.43819 -0.48595 83 3PY 0.23257 0.31032 -0.41509 -0.66236 -0.16968 84 3PZ 0.14000 0.28112 0.10531 0.58342 0.01760 85 4XX -0.01665 0.00281 -0.01527 -0.00668 0.04172 86 4YY 0.00606 0.00563 -0.01967 -0.01398 -0.02613 87 4ZZ 0.00558 -0.00510 0.04398 0.03179 -0.00100 88 4XY 0.02808 -0.01036 -0.00254 0.00501 -0.01798 89 4XZ 0.01373 0.00022 0.03585 0.01469 -0.00591 90 4YZ -0.02338 0.02122 0.00458 -0.04388 -0.00215 91 7 H 1S -0.02476 -0.02882 0.02990 -0.04069 0.03166 92 2S 0.05747 0.07644 0.19720 -0.22426 0.07274 93 8 H 1S 0.12412 -0.00747 -0.06472 -0.06884 -0.24764 94 2S 0.16263 -0.07607 -0.12454 -0.10405 0.03427 95 9 H 1S -0.13824 0.00752 -0.06473 0.06916 -0.24758 96 2S -0.15639 0.07616 -0.12460 0.10393 0.03447 97 10 H 1S 0.01027 0.02884 0.02989 0.04076 0.03160 98 2S -0.05362 -0.07653 0.19705 0.22427 0.07297 99 11 H 1S -0.07605 -0.02982 -0.09900 -0.07701 0.07837 100 2S -0.15885 -0.09204 -0.17019 -0.31975 0.01057 101 12 H 1S 0.03086 0.03750 -0.18707 -0.18261 0.00346 102 2S 0.12709 -0.03492 -0.17198 -0.29734 0.06697 103 13 H 1S 0.07319 0.02994 -0.09899 0.07692 0.07846 104 2S 0.15789 0.09215 -0.17021 0.31969 0.01078 105 14 H 1S -0.03682 -0.03741 -0.18714 0.18260 0.00364 106 2S -0.12723 0.03502 -0.17204 0.29719 0.06731 107 15 C 1S -0.00928 -0.01762 -0.00175 0.00883 -0.01294 108 2S 0.03075 0.36260 0.10958 -0.09822 -0.09601 109 2PX -0.50992 0.13449 0.16022 -0.02100 -0.46567 110 2PY 0.27713 0.35272 -0.12054 0.15971 -0.13736 111 2PZ -0.03372 0.01135 0.07295 -0.11128 -0.00662 112 3S -0.44628 -1.65279 -0.37034 0.31365 0.35480 113 3PX 1.40350 -0.43948 -0.39121 0.27531 0.81190 114 3PY -0.62155 -1.09490 0.25503 -0.41546 0.11277 115 3PZ -0.09011 -0.37727 -0.03680 0.21548 0.05001 116 4XX 0.02735 -0.00546 -0.02404 0.02737 0.01481 117 4YY -0.02690 -0.02994 -0.01312 -0.01761 -0.02934 118 4ZZ 0.01363 0.01989 0.01940 0.00871 0.00853 119 4XY -0.00966 0.00374 0.02628 -0.00717 -0.03176 120 4XZ 0.03269 0.02655 -0.00490 -0.03044 -0.01594 121 4YZ 0.00573 0.00912 0.01570 0.00004 -0.02581 122 16 O 1S 0.00886 -0.00098 -0.00593 0.00312 0.00263 123 2S -0.03553 -0.07241 0.04641 -0.01913 0.00559 124 2PX -0.05826 0.06494 0.04331 -0.01628 -0.10258 125 2PY 0.15734 -0.00936 -0.12033 0.02212 0.02965 126 2PZ -0.04080 0.00802 0.00252 -0.00017 0.00393 127 3S -0.49641 0.38681 0.15142 -0.13272 -0.22213 128 3PX 0.16733 -0.12400 -0.12768 0.11702 0.13917 129 3PY -0.06860 0.12859 0.03091 0.00385 -0.04389 130 3PZ 0.15090 -0.04279 -0.07496 0.07250 0.09286 131 4XX -0.06086 -0.00052 0.04550 -0.04071 -0.04422 132 4YY 0.00501 -0.00600 0.00618 0.00471 0.01161 133 4ZZ -0.00761 -0.03400 0.00414 0.01121 0.02035 134 4XY 0.01320 -0.02762 -0.01589 0.00704 0.01387 135 4XZ -0.06362 0.01305 0.01943 -0.00817 -0.02567 136 4YZ 0.01054 -0.01424 0.00157 0.00705 0.01246 137 17 C 1S 0.00048 0.00000 -0.00368 0.00000 -0.00083 138 2S -0.00285 -0.00001 0.07334 0.00003 0.00425 139 2PX 0.00398 -0.00002 0.03031 0.00002 -0.08273 140 2PY 0.05289 0.05719 0.00003 -0.06959 -0.00005 141 2PZ 0.00062 -0.00006 -0.01180 0.00002 -0.01288 142 3S 0.00164 0.00001 -0.06491 -0.00004 0.02964 143 3PX -0.00444 0.00016 -0.25850 -0.00024 0.51041 144 3PY 0.00169 -0.06964 -0.00005 0.22276 0.00009 145 3PZ 0.00176 0.00029 -0.13494 -0.00026 0.42110 146 4XX 0.00086 0.00001 0.00530 -0.00002 0.03482 147 4YY -0.00013 -0.00001 -0.00325 0.00001 -0.01211 148 4ZZ -0.00023 -0.00001 0.00418 0.00002 -0.02842 149 4XY 0.03361 -0.01364 0.00000 0.01748 0.00000 150 4XZ 0.00024 0.00002 -0.02910 -0.00002 0.03754 151 4YZ 0.01518 0.00216 0.00000 -0.00847 -0.00001 152 18 C 1S 0.01026 0.01762 -0.00173 -0.00883 -0.01296 153 2S -0.03998 -0.36270 0.10932 0.09838 -0.09576 154 2PX 0.50373 -0.13472 0.16024 0.02147 -0.46568 155 2PY 0.26325 0.35273 0.12069 0.15968 0.13724 156 2PZ 0.02293 -0.01137 0.07292 0.11140 -0.00652 157 3S 0.46818 1.65302 -0.36920 -0.31408 0.35387 158 3PX -1.40237 0.43996 -0.39110 -0.27617 0.81163 159 3PY -0.60618 -1.09501 -0.25564 -0.41541 -0.11228 160 3PZ 0.10471 0.37716 -0.03658 -0.21562 0.04967 161 4XX -0.02716 0.00547 -0.02403 -0.02738 0.01480 162 4YY 0.02693 0.02993 -0.01310 0.01764 -0.02935 163 4ZZ -0.01350 -0.01990 0.01938 -0.00872 0.00854 164 4XY -0.01084 0.00376 -0.02628 -0.00719 0.03175 165 4XZ -0.03320 -0.02655 -0.00494 0.03046 -0.01590 166 4YZ 0.00640 0.00915 -0.01569 0.00001 0.02581 167 19 H 1S -0.00073 -0.00010 0.08248 0.00014 -0.24805 168 2S -0.00106 -0.00011 0.04469 0.00010 -0.12131 169 20 H 1S 0.00313 0.00000 0.08086 -0.00001 -0.01851 170 2S -0.00099 -0.00008 0.11060 0.00016 -0.30332 171 21 O 1S -0.00949 0.00098 -0.00593 -0.00312 0.00263 172 2S 0.03868 0.07236 0.04644 0.01914 0.00556 173 2PX 0.05711 -0.06498 0.04328 0.01637 -0.10256 174 2PY 0.15192 -0.00941 0.12034 0.02219 -0.02968 175 2PZ 0.03752 -0.00807 0.00253 0.00021 0.00394 176 3S 0.48813 -0.38681 0.15126 0.13291 -0.22195 177 3PX -0.16507 0.12409 -0.12761 -0.11716 0.13906 178 3PY -0.06805 0.12858 -0.03083 0.00382 0.04384 179 3PZ -0.15120 0.04286 -0.07494 -0.07260 0.09282 180 4XX 0.05923 0.00047 0.04550 0.04077 -0.04421 181 4YY -0.00444 0.00601 0.00619 -0.00472 0.01160 182 4ZZ 0.00838 0.03400 0.00416 -0.01123 0.02031 183 4XY 0.01337 -0.02763 0.01587 0.00705 -0.01384 184 4XZ 0.06218 -0.01307 0.01943 0.00821 -0.02568 185 4YZ 0.01081 -0.01424 -0.00158 0.00706 -0.01245 186 22 H 1S 0.01331 0.11435 0.14075 0.03926 -0.08898 187 2S 0.20487 0.25661 0.09252 0.13455 -0.02198 188 23 H 1S -0.01115 -0.11445 0.14071 -0.03914 -0.08893 189 2S -0.20426 -0.25661 0.09238 -0.13449 -0.02192 81 82 83 84 85 V V V V V Eigenvalues -- 0.66711 0.67519 0.67866 0.71087 0.71150 1 1 C 1S 0.00783 -0.04429 -0.03725 0.00137 -0.03412 2 2S -0.06543 -0.01673 0.25038 -0.02520 0.06442 3 2PX -0.02639 0.07135 0.22598 -0.13036 -0.29086 4 2PY -0.11404 -0.15841 0.04916 0.01714 -0.15256 5 2PZ -0.18389 -0.25053 0.00361 0.05230 0.46586 6 3S 0.80945 0.13885 -0.44926 0.22130 0.11771 7 3PX 0.35155 -0.07091 -0.49027 0.52962 0.50634 8 3PY 0.28624 -0.13391 -0.44628 -0.08961 -0.43963 9 3PZ 0.47272 0.41821 -0.05653 -0.15380 -1.13829 10 4XX 0.03462 -0.02684 -0.02233 -0.00006 -0.03233 11 4YY 0.00611 -0.04488 0.00446 -0.01068 -0.03413 12 4ZZ -0.02827 0.00925 0.01704 0.01716 0.03620 13 4XY 0.05751 0.00085 -0.00537 0.01126 -0.00775 14 4XZ 0.00800 -0.04678 -0.03166 0.03175 -0.00581 15 4YZ 0.04211 -0.00624 -0.00521 0.00643 0.01074 16 2 C 1S 0.00783 0.04429 0.03725 0.00183 0.03410 17 2S -0.06528 0.01675 -0.25039 -0.02596 -0.06401 18 2PX -0.02625 -0.07137 -0.22600 -0.12619 0.29267 19 2PY 0.11402 -0.15843 0.04916 -0.01932 -0.15234 20 2PZ -0.18384 0.25059 -0.00366 0.04577 -0.46657 21 3S 0.80894 -0.13917 0.44955 0.21944 -0.12107 22 3PX 0.35104 0.07073 0.49057 0.52229 -0.51386 23 3PY -0.28637 -0.13383 -0.44628 0.08380 -0.44073 24 3PZ 0.47258 -0.41842 0.05661 -0.13789 1.14029 25 4XX 0.03462 0.02683 0.02235 0.00038 0.03233 26 4YY 0.00613 0.04488 -0.00446 -0.01019 0.03428 27 4ZZ -0.02827 -0.00925 -0.01704 0.01665 -0.03644 28 4XY -0.05751 0.00087 -0.00538 -0.01137 -0.00757 29 4XZ 0.00800 0.04677 0.03167 0.03181 0.00537 30 4YZ -0.04210 -0.00622 -0.00523 -0.00628 0.01084 31 3 C 1S 0.00846 0.00599 -0.02770 0.00366 -0.00445 32 2S 0.00271 0.06470 0.23180 0.07629 0.00502 33 2PX -0.48198 -0.25880 -0.20376 0.12647 -0.23997 34 2PY 0.18500 0.19359 0.15919 0.06416 0.04535 35 2PZ -0.10690 -0.08648 -0.16767 -0.60507 0.08412 36 3S -0.01298 -0.26722 -1.38466 -0.37202 0.00819 37 3PX 1.30704 0.41869 0.30908 -0.37679 0.91453 38 3PY -0.64506 -0.59920 -0.53192 -0.28078 0.02168 39 3PZ 0.23791 0.09004 0.44550 1.64075 0.02079 40 4XX 0.01736 0.02789 -0.00794 -0.01002 -0.01965 41 4YY -0.04873 0.00923 0.00594 -0.01544 -0.00041 42 4ZZ 0.04020 -0.03521 -0.02335 0.03192 0.01831 43 4XY 0.01672 -0.00295 -0.00187 -0.02121 -0.00907 44 4XZ -0.00987 0.01801 -0.00139 -0.01541 0.02395 45 4YZ 0.00233 -0.00781 0.00119 0.00091 0.00562 46 4 C 1S -0.01411 0.01050 -0.01219 -0.01729 0.00642 47 2S 0.03361 -0.18490 0.05986 0.06007 -0.00952 48 2PX -0.06139 -0.04862 0.03316 0.07162 -0.04950 49 2PY -0.20579 -0.25406 0.43765 -0.22598 -0.13759 50 2PZ -0.08891 0.10789 0.32649 -0.11434 -0.06942 51 3S -0.17747 0.70910 -0.40861 -0.77842 0.11200 52 3PX -0.02909 0.08700 -0.07240 -0.01650 0.01561 53 3PY 0.39424 0.94486 -0.83576 0.51266 0.29022 54 3PZ 0.11413 -0.73084 -0.62223 0.47505 0.38395 55 4XX 0.01489 0.00297 0.01572 0.03196 -0.01328 56 4YY -0.02251 0.02058 -0.04103 -0.00811 0.01249 57 4ZZ -0.00320 -0.02963 0.01545 -0.05388 0.01243 58 4XY -0.00137 0.00140 0.00014 -0.02167 -0.00340 59 4XZ -0.00653 -0.03356 -0.00074 0.02376 0.01499 60 4YZ 0.03071 -0.00808 -0.00359 -0.00347 0.00229 61 5 C 1S -0.01412 -0.01049 0.01217 -0.01738 -0.00617 62 2S 0.03374 0.18490 -0.05978 0.06020 0.00869 63 2PX -0.06133 0.04864 -0.03313 0.07237 0.04846 64 2PY 0.20544 -0.25421 0.43796 0.22382 -0.14080 65 2PZ -0.08881 -0.10785 -0.32666 -0.11313 0.07101 66 3S -0.17804 -0.70896 0.40800 -0.78005 -0.10101 67 3PX -0.02915 -0.08689 0.07239 -0.01689 -0.01527 68 3PY -0.39346 0.94510 -0.83635 -0.50811 0.29749 69 3PZ 0.11421 0.73081 0.62260 0.46913 -0.39060 70 4XX 0.01490 -0.00299 -0.01569 0.03215 0.01282 71 4YY -0.02254 -0.02056 0.04101 -0.00831 -0.01237 72 4ZZ -0.00319 0.02964 -0.01548 -0.05404 -0.01167 73 4XY 0.00137 0.00139 0.00015 0.02161 -0.00372 74 4XZ -0.00651 0.03356 0.00075 0.02354 -0.01532 75 4YZ -0.03071 -0.00808 -0.00358 0.00350 0.00225 76 6 C 1S 0.00845 -0.00600 0.02773 0.00370 0.00440 77 2S 0.00274 -0.06460 -0.23189 0.07640 -0.00602 78 2PX -0.48204 0.25907 0.20360 0.12975 0.23822 79 2PY -0.18487 0.19361 0.15914 -0.06360 0.04625 80 2PZ -0.10694 0.08655 0.16732 -0.60623 -0.07557 81 3S -0.01332 0.26690 1.38494 -0.37301 -0.00308 82 3PX 1.30715 -0.41945 -0.30883 -0.38930 -0.90948 83 3PY 0.64481 -0.59944 -0.53155 0.28127 0.01771 84 3PZ 0.23822 -0.09018 -0.44458 1.64042 -0.04394 85 4XX 0.01735 -0.02791 0.00795 -0.00976 0.01977 86 4YY -0.04873 -0.00921 -0.00597 -0.01543 0.00063 87 4ZZ 0.04021 0.03520 0.02339 0.03164 -0.01875 88 4XY -0.01673 -0.00293 -0.00188 0.02110 -0.00934 89 4XZ -0.00990 -0.01799 0.00136 -0.01573 -0.02373 90 4YZ -0.00234 -0.00782 0.00119 -0.00083 0.00564 91 7 H 1S -0.11905 0.13039 -0.18533 -0.06884 0.02101 92 2S -0.10967 -0.14858 -0.19119 -0.01949 0.03214 93 8 H 1S -0.04421 0.17038 0.07780 0.09613 0.13873 94 2S 0.19574 -0.20961 -0.14646 0.16879 -0.18852 95 9 H 1S -0.04425 -0.17038 -0.07774 0.09420 -0.13998 96 2S 0.19590 0.20950 0.14662 0.17127 0.18609 97 10 H 1S -0.11922 -0.13038 0.18530 -0.06921 -0.02003 98 2S -0.10962 0.14862 0.19116 -0.02005 -0.03180 99 11 H 1S -0.04712 -0.24014 0.02428 -0.18949 0.03970 100 2S 0.04518 -0.24097 0.04391 0.04157 0.00020 101 12 H 1S -0.11341 -0.02456 0.06930 0.00919 0.00974 102 2S 0.00314 -0.26654 0.04372 -0.15164 0.07840 103 13 H 1S -0.04700 0.24016 -0.02436 -0.19003 -0.03699 104 2S 0.04525 0.24094 -0.04387 0.04160 -0.00077 105 14 H 1S -0.11338 0.02459 -0.06935 0.00909 -0.00986 106 2S 0.00333 0.26655 -0.04385 -0.15277 -0.07629 107 15 C 1S -0.01386 0.01362 0.00944 0.01168 0.01180 108 2S 0.01922 -0.08940 -0.01252 -0.09564 0.11175 109 2PX -0.06868 0.01295 0.28426 0.01794 0.20721 110 2PY -0.23528 -0.35484 0.16447 0.23272 0.13540 111 2PZ 0.09991 0.05535 -0.10175 -0.05067 0.14646 112 3S -0.69396 0.57889 -0.23257 0.99791 -1.14843 113 3PX 0.00511 -0.27913 -1.04132 -0.33316 -1.15411 114 3PY 0.66820 1.16342 -0.48452 -0.58940 -0.20501 115 3PZ -0.42334 -0.14464 0.04647 0.16697 -0.72694 116 4XX -0.02429 -0.04283 0.00751 0.04024 -0.04916 117 4YY -0.02698 0.02913 -0.01664 0.01929 -0.01043 118 4ZZ 0.00255 0.01888 -0.00157 -0.02287 0.01691 119 4XY -0.00225 -0.01386 0.00911 0.03412 0.00125 120 4XZ 0.01662 -0.00633 -0.01371 -0.02087 0.01598 121 4YZ -0.02781 0.00549 0.00170 -0.01353 0.01196 122 16 O 1S 0.00030 -0.00950 -0.00337 -0.00110 -0.01398 123 2S -0.17181 -0.01241 -0.09886 0.07958 -0.00763 124 2PX 0.10958 0.08417 0.09214 0.02877 0.07652 125 2PY 0.03587 -0.09785 0.00977 0.07175 -0.05748 126 2PZ -0.13695 -0.14171 -0.06654 0.00049 -0.08510 127 3S 0.53406 0.37236 0.50493 -0.24137 0.66424 128 3PX -0.17025 -0.15661 -0.12827 0.11782 -0.36658 129 3PY -0.04574 0.02148 0.05846 0.01929 0.12317 130 3PZ -0.00979 0.03933 -0.05201 -0.04118 -0.11208 131 4XX -0.01991 0.02806 -0.01735 -0.00179 0.04533 132 4YY -0.05139 -0.02537 -0.02259 0.02993 -0.00372 133 4ZZ -0.06018 -0.00765 -0.03400 0.02056 -0.03619 134 4XY 0.01529 0.02517 -0.00370 -0.00122 -0.02060 135 4XZ -0.00645 0.00070 0.01099 -0.00521 0.01577 136 4YZ -0.00763 0.01212 -0.01943 0.00504 -0.01687 137 17 C 1S -0.01390 0.00000 0.00000 0.01757 -0.00012 138 2S -0.07680 0.00004 -0.00001 0.02359 -0.00016 139 2PX -0.01382 0.00000 0.00002 0.15506 -0.00107 140 2PY -0.00005 -0.16213 -0.02969 0.00023 0.03116 141 2PZ -0.19892 0.00006 -0.00006 -0.09048 0.00064 142 3S 0.34649 -0.00015 0.00004 -0.21542 0.00147 143 3PX 0.07230 -0.00005 -0.00005 -0.51644 0.00357 144 3PY 0.00003 0.26695 0.05373 -0.00159 -0.22399 145 3PZ 0.62994 -0.00024 0.00019 0.14476 -0.00105 146 4XX -0.00526 0.00000 0.00001 0.03026 -0.00021 147 4YY -0.00579 0.00001 0.00000 0.01256 -0.00009 148 4ZZ -0.02150 0.00001 -0.00001 -0.00882 0.00006 149 4XY -0.00001 -0.02144 -0.01237 -0.00022 -0.03141 150 4XZ 0.02237 -0.00001 0.00001 -0.00731 0.00005 151 4YZ -0.00001 -0.01167 0.00931 0.00004 0.00570 152 18 C 1S -0.01387 -0.01361 -0.00945 0.01153 -0.01196 153 2S 0.01936 0.08942 0.01249 -0.09721 -0.11035 154 2PX -0.06865 -0.01283 -0.28438 0.01521 -0.20740 155 2PY 0.23492 -0.35503 0.16454 -0.23081 0.13862 156 2PZ 0.09990 -0.05548 0.10185 -0.05282 -0.14573 157 3S -0.69476 -0.57847 0.23270 1.01396 1.13444 158 3PX 0.00501 0.27897 1.04135 -0.31740 1.15865 159 3PY -0.66701 1.16389 -0.48463 0.58644 -0.21323 160 3PZ -0.42348 0.14509 -0.04670 0.17716 0.72459 161 4XX -0.02426 0.04284 -0.00751 0.04094 0.04859 162 4YY -0.02702 -0.02911 0.01663 0.01943 0.01017 163 4ZZ 0.00255 -0.01888 0.00156 -0.02312 -0.01660 164 4XY 0.00224 -0.01388 0.00911 -0.03411 0.00172 165 4XZ 0.01664 0.00631 0.01371 -0.02111 -0.01568 166 4YZ 0.02780 0.00548 0.00173 0.01371 0.01178 167 19 H 1S -0.18800 0.00008 -0.00006 0.04753 -0.00033 168 2S -0.36121 0.00014 -0.00008 -0.01371 0.00012 169 20 H 1S -0.05896 0.00002 0.00001 0.16210 -0.00111 170 2S 0.02103 0.00002 0.00004 0.25210 -0.00176 171 21 O 1S 0.00031 0.00950 0.00337 -0.00091 0.01400 172 2S -0.17188 0.01252 0.09883 0.07964 0.00654 173 2PX 0.10958 -0.08422 -0.09211 0.02774 -0.07691 174 2PY -0.03597 -0.09785 0.00973 -0.07254 -0.05646 175 2PZ -0.13689 0.14177 0.06649 0.00165 0.08509 176 3S 0.53404 -0.37263 -0.50485 -0.25041 -0.66085 177 3PX -0.17017 0.15667 0.12826 0.12286 0.36490 178 3PY 0.04574 0.02144 0.05847 -0.01758 0.12338 179 3PZ -0.00981 -0.03933 0.05201 -0.03962 0.11266 180 4XX -0.01995 -0.02804 0.01734 -0.00244 -0.04530 181 4YY -0.05139 0.02540 0.02258 0.02996 0.00332 182 4ZZ -0.06020 0.00768 0.03398 0.02105 0.03590 183 4XY -0.01527 0.02518 -0.00371 0.00094 -0.02061 184 4XZ -0.00646 -0.00069 -0.01100 -0.00542 -0.01570 185 4YZ 0.00765 0.01212 -0.01943 -0.00526 -0.01680 186 22 H 1S -0.13556 -0.17609 0.02085 0.00516 -0.14350 187 2S 0.04012 -0.01525 0.04308 -0.00273 0.23569 188 23 H 1S -0.13541 0.17616 -0.02094 0.00722 0.14339 189 2S 0.04026 0.01530 -0.04307 -0.00611 -0.23558 86 87 88 89 90 V V V V V Eigenvalues -- 0.76832 0.78475 0.80780 0.81097 0.82509 1 1 C 1S -0.00540 -0.00260 0.03802 0.01199 -0.00139 2 2S -0.31493 -0.06445 -0.06245 0.25975 0.18314 3 2PX -0.10618 -0.03498 0.23661 0.14782 0.06591 4 2PY 0.05287 -0.09520 0.47693 0.01003 0.02987 5 2PZ -0.18588 0.03704 0.24560 -0.08149 -0.04558 6 3S 0.04466 0.59682 0.22975 -0.38831 -0.32779 7 3PX 0.15467 0.08431 -0.50518 -0.11079 -0.09730 8 3PY -0.24346 0.43594 -1.12110 -0.14402 -0.07207 9 3PZ 0.23634 -0.06213 -0.92295 0.03518 0.02241 10 4XX 0.01802 -0.01812 -0.02550 0.03138 0.00571 11 4YY -0.04606 0.01392 0.09640 0.02306 0.01823 12 4ZZ -0.02478 -0.00183 -0.02834 -0.00268 -0.00401 13 4XY -0.05076 0.05638 -0.02137 -0.01308 0.00310 14 4XZ -0.04135 -0.01214 0.01675 0.02529 0.00103 15 4YZ -0.00491 0.02312 -0.00731 0.02033 0.01960 16 2 C 1S -0.00540 -0.00259 -0.03802 0.01199 -0.00137 17 2S -0.31487 -0.06450 0.06233 0.25983 0.18325 18 2PX -0.10611 -0.03502 -0.23660 0.14790 0.06628 19 2PY -0.05294 0.09515 0.47701 -0.00996 -0.02996 20 2PZ -0.18583 0.03703 -0.24560 -0.08146 -0.04546 21 3S 0.04460 0.59705 -0.22950 -0.38886 -0.32869 22 3PX 0.15442 0.08461 0.50510 -0.11138 -0.09923 23 3PY 0.24379 -0.43600 -1.12136 0.14395 0.07263 24 3PZ 0.23616 -0.06219 0.92289 0.03498 0.02185 25 4XX 0.01802 -0.01813 0.02549 0.03139 0.00570 26 4YY -0.04605 0.01395 -0.09640 0.02304 0.01825 27 4ZZ -0.02478 -0.00185 0.02833 -0.00267 -0.00401 28 4XY 0.05075 -0.05638 -0.02139 0.01308 -0.00309 29 4XZ -0.04135 -0.01215 -0.01676 0.02528 0.00103 30 4YZ 0.00491 -0.02312 -0.00731 -0.02033 -0.01959 31 3 C 1S -0.00091 -0.00523 -0.01044 0.00450 -0.00582 32 2S -0.10722 -0.05323 -0.04160 0.11943 0.06262 33 2PX 0.11552 -0.06713 -0.34247 0.05480 0.08142 34 2PY -0.14812 0.05364 -0.01314 0.16787 0.03972 35 2PZ -0.02793 -0.19914 0.18670 -0.08912 0.00685 36 3S -0.28143 -0.05910 0.13400 -0.13768 0.18989 37 3PX -0.62200 0.36467 1.44574 -0.35477 -0.19167 38 3PY 0.09635 -0.15831 -0.03158 -0.42591 0.07567 39 3PZ 0.12558 0.55082 -0.90499 0.48146 0.21371 40 4XX -0.07507 -0.00905 -0.01320 0.03684 0.03367 41 4YY 0.04059 0.01429 -0.01045 -0.01416 -0.01500 42 4ZZ 0.00455 -0.02912 0.00839 0.00056 -0.00998 43 4XY -0.00142 0.03380 0.03483 -0.01634 -0.00721 44 4XZ -0.01999 0.05749 -0.00608 0.01143 -0.00943 45 4YZ -0.01076 0.02092 0.02209 -0.00440 0.00342 46 4 C 1S -0.00302 0.00235 -0.00140 0.01429 0.01597 47 2S -0.13047 -0.05324 -0.02647 0.21311 0.02592 48 2PX -0.07926 0.06903 0.05002 0.14745 -0.21824 49 2PY 0.04394 -0.06138 0.03098 -0.06116 0.02489 50 2PZ -0.03046 -0.06330 -0.04030 0.02594 0.00379 51 3S 0.42860 -0.26623 0.31097 -0.77354 -0.35491 52 3PX 0.36853 -0.30747 -0.23150 -0.08670 0.42100 53 3PY -0.29037 0.21645 -0.48093 0.42594 0.17091 54 3PZ 0.27047 0.20239 0.14281 -0.16652 -0.04963 55 4XX -0.02619 0.00993 -0.02951 0.06064 0.04710 56 4YY 0.01114 -0.02815 -0.00637 -0.00804 -0.02144 57 4ZZ 0.00716 0.00009 0.03923 -0.00871 -0.01434 58 4XY 0.05676 -0.01691 0.00262 0.08838 0.01311 59 4XZ 0.01023 -0.05055 -0.03294 -0.04026 0.01289 60 4YZ -0.02404 -0.03182 0.00081 0.00590 -0.00829 61 5 C 1S -0.00302 0.00235 0.00140 0.01429 0.01597 62 2S -0.13048 -0.05325 0.02641 0.21311 0.02597 63 2PX -0.07921 0.06910 -0.05002 0.14746 -0.21829 64 2PY -0.04391 0.06123 0.03096 0.06123 -0.02457 65 2PZ -0.03046 -0.06322 0.04029 0.02592 0.00363 66 3S 0.42857 -0.26607 -0.31090 -0.77351 -0.35515 67 3PX 0.36835 -0.30774 0.23144 -0.08678 0.42110 68 3PY 0.29032 -0.21574 -0.48085 -0.42644 -0.17252 69 3PZ 0.27057 0.20183 -0.14268 -0.16641 -0.04852 70 4XX -0.02620 0.00993 0.02950 0.06062 0.04710 71 4YY 0.01115 -0.02817 0.00637 -0.00801 -0.02141 72 4ZZ 0.00717 0.00011 -0.03923 -0.00872 -0.01437 73 4XY -0.05676 0.01691 0.00261 -0.08838 -0.01311 74 4XZ 0.01024 -0.05057 0.03293 -0.04025 0.01292 75 4YZ 0.02404 0.03183 0.00083 -0.00590 0.00829 76 6 C 1S -0.00092 -0.00523 0.01043 0.00450 -0.00583 77 2S -0.10717 -0.05331 0.04161 0.11949 0.06269 78 2PX 0.11550 -0.06712 0.34249 0.05477 0.08134 79 2PY 0.14810 -0.05370 -0.01311 -0.16791 -0.03979 80 2PZ -0.02793 -0.19899 -0.18676 -0.08923 0.00649 81 3S -0.28178 -0.05882 -0.13442 -0.13814 0.18937 82 3PX -0.62174 0.36477 -1.44586 -0.35448 -0.19081 83 3PY -0.09626 0.15843 -0.03169 0.42621 -0.07523 84 3PZ 0.12569 0.54982 0.90526 0.48209 0.21580 85 4XX -0.07508 -0.00905 0.01317 0.03683 0.03365 86 4YY 0.04059 0.01432 0.01047 -0.01417 -0.01503 87 4ZZ 0.00456 -0.02914 -0.00840 0.00057 -0.00994 88 4XY 0.00143 -0.03381 0.03482 0.01634 0.00718 89 4XZ -0.02000 0.05749 0.00610 0.01143 -0.00946 90 4YZ 0.01076 -0.02091 0.02208 0.00440 -0.00344 91 7 H 1S 0.01486 0.04846 -0.05533 0.01624 -0.01145 92 2S -0.10303 -0.16478 -0.01882 -0.14181 0.07282 93 8 H 1S 0.11078 -0.25539 -0.24957 0.09686 -0.03248 94 2S 0.03641 0.02983 0.21198 0.01996 0.08619 95 9 H 1S 0.11075 -0.25542 0.24952 0.09687 -0.03263 96 2S 0.03642 0.02976 -0.21202 0.02018 0.08687 97 10 H 1S 0.01482 0.04855 0.05534 0.01622 -0.01153 98 2S -0.10305 -0.16504 0.01882 -0.14186 0.07279 99 11 H 1S -0.02311 0.09475 -0.05652 0.40716 0.15947 100 2S -0.12890 -0.30571 0.31663 -0.15708 0.21747 101 12 H 1S -0.21128 0.00804 0.23344 -0.06780 0.19322 102 2S -0.28615 0.22713 -0.04496 0.45137 -0.19415 103 13 H 1S -0.02310 0.09469 0.05651 0.40720 0.15958 104 2S -0.12879 -0.30554 -0.31675 -0.15719 0.21726 105 14 H 1S -0.21127 0.00808 -0.23347 -0.06785 0.19319 106 2S -0.28620 0.22697 0.04490 0.45135 -0.19406 107 15 C 1S -0.01484 0.01425 -0.01304 -0.00883 0.00524 108 2S -0.30083 -0.09261 -0.06007 0.23171 0.12091 109 2PX 0.15097 0.10459 -0.14356 0.10101 0.01460 110 2PY 0.02800 0.05657 -0.25248 0.06052 0.08865 111 2PZ -0.08061 -0.12701 -0.01307 -0.01204 0.14290 112 3S 0.99494 0.06924 0.15931 0.00710 0.02663 113 3PX -0.14371 -0.24979 1.05606 -0.52098 -0.10189 114 3PY -0.36660 0.10427 1.56242 -0.06808 -0.21848 115 3PZ 0.25439 0.29430 -0.18056 0.15934 -0.42505 116 4XX 0.05333 -0.01450 -0.03660 0.00306 -0.01078 117 4YY -0.01916 -0.03913 0.02007 0.04862 0.03738 118 4ZZ -0.06896 0.06036 -0.00195 -0.03437 -0.00287 119 4XY -0.03429 -0.03122 -0.01617 -0.00174 -0.02761 120 4XZ 0.01117 0.01853 0.02255 -0.02001 -0.01910 121 4YZ -0.01529 0.03698 0.00249 -0.07844 -0.07266 122 16 O 1S 0.01870 0.00062 0.00101 0.00010 0.00086 123 2S -0.24418 -0.10394 -0.08985 0.04119 0.05517 124 2PX -0.15063 -0.18754 0.04032 0.00289 -0.06304 125 2PY 0.19042 0.02576 0.00570 0.04349 0.04371 126 2PZ 0.03207 -0.04849 -0.06604 -0.04396 0.06221 127 3S -0.04138 0.20335 0.03435 0.14287 0.05384 128 3PX 0.27232 0.05157 -0.00193 -0.13426 0.08875 129 3PY -0.23540 -0.03795 -0.12668 0.00995 0.01965 130 3PZ -0.01928 0.05691 0.12734 0.08745 -0.11935 131 4XX -0.08488 -0.00737 -0.01817 0.03044 0.06407 132 4YY -0.08850 -0.03549 -0.04535 -0.01452 -0.00762 133 4ZZ -0.03377 -0.05419 -0.01612 0.02610 -0.00812 134 4XY -0.00534 0.01529 0.02909 0.01149 0.06491 135 4XZ 0.00724 -0.01576 -0.02480 0.04172 0.02498 136 4YZ 0.00364 -0.01713 0.00748 0.03509 -0.00838 137 17 C 1S -0.03444 -0.03546 0.00000 -0.01178 -0.00929 138 2S -0.24082 0.02051 0.00002 0.47452 0.44175 139 2PX 0.01427 -0.13523 0.00003 -0.29970 0.49837 140 2PY -0.00001 0.00002 -0.09103 -0.00003 0.00001 141 2PZ 0.02406 0.18574 -0.00003 0.48733 -0.44455 142 3S 0.71252 0.16995 -0.00002 -0.81206 -0.82080 143 3PX 0.04581 0.70330 -0.00006 0.57233 -1.21156 144 3PY 0.00001 -0.00007 0.22018 0.00007 0.00001 145 3PZ 0.02419 -0.53499 0.00003 -1.08163 0.90140 146 4XX -0.02091 -0.10999 -0.00002 0.02691 -0.14301 147 4YY 0.04122 -0.00582 0.00001 0.08029 0.07698 148 4ZZ -0.06644 0.07492 0.00001 -0.05353 0.11058 149 4XY 0.00000 0.00000 0.00386 0.00000 0.00000 150 4XZ 0.03147 0.03705 0.00000 -0.02333 0.00282 151 4YZ 0.00001 0.00000 -0.00180 0.00001 -0.00001 152 18 C 1S -0.01483 0.01424 0.01305 -0.00881 0.00526 153 2S -0.30082 -0.09268 0.06000 0.23167 0.12079 154 2PX 0.15099 0.10449 0.14363 0.10105 0.01467 155 2PY -0.02797 -0.05640 -0.25257 -0.06056 -0.08876 156 2PZ -0.08060 -0.12706 0.01300 -0.01199 0.14304 157 3S 0.99502 0.06964 -0.15881 0.00726 0.02681 158 3PX -0.14376 -0.24900 -1.05620 -0.52129 -0.10253 159 3PY 0.36650 -0.10512 1.56266 0.06821 0.21894 160 3PZ 0.25442 0.29450 0.18084 0.15902 -0.42593 161 4XX 0.05334 -0.01449 0.03661 0.00307 -0.01077 162 4YY -0.01916 -0.03911 -0.02008 0.04860 0.03735 163 4ZZ -0.06896 0.06034 0.00196 -0.03436 -0.00286 164 4XY 0.03428 0.03123 -0.01616 0.00174 0.02761 165 4XZ 0.01118 0.01853 -0.02256 -0.02002 -0.01911 166 4YZ 0.01530 -0.03699 0.00248 0.07845 0.07267 167 19 H 1S -0.35349 0.09199 0.00004 -0.34801 0.32969 168 2S 0.06965 0.07657 -0.00005 1.12422 -0.88266 169 20 H 1S -0.31648 -0.61199 -0.00008 0.05507 -0.58450 170 2S -0.07411 -0.05173 0.00012 -0.38733 1.70623 171 21 O 1S 0.01870 0.00062 -0.00101 0.00010 0.00085 172 2S -0.24417 -0.10394 0.08984 0.04118 0.05511 173 2PX -0.15065 -0.18757 -0.04037 0.00291 -0.06300 174 2PY -0.19042 -0.02574 0.00566 -0.04350 -0.04378 175 2PZ 0.03205 -0.04848 0.06605 -0.04398 0.06219 176 3S -0.04139 0.20313 -0.03437 0.14302 0.05420 177 3PX 0.27233 0.05170 0.00199 -0.13434 0.08858 178 3PY 0.23541 0.03801 -0.12665 -0.00997 -0.01962 179 3PZ -0.01926 0.05698 -0.12737 0.08745 -0.11935 180 4XX -0.08487 -0.00738 0.01817 0.03044 0.06405 181 4YY -0.08849 -0.03551 0.04534 -0.01452 -0.00763 182 4ZZ -0.03377 -0.05417 0.01611 0.02608 -0.00815 183 4XY 0.00534 -0.01531 0.02908 -0.01149 -0.06491 184 4XZ 0.00724 -0.01577 0.02481 0.04172 0.02497 185 4YZ -0.00364 0.01712 0.00748 -0.03509 0.00839 186 22 H 1S -0.26124 0.37132 0.00206 -0.18121 -0.18745 187 2S 0.08844 -0.10150 -0.18012 0.40038 -0.07339 188 23 H 1S -0.26124 0.37136 -0.00201 -0.18125 -0.18753 189 2S 0.08841 -0.10172 0.18007 0.40057 -0.07285 91 92 93 94 95 V V V V V Eigenvalues -- 0.83158 0.84533 0.84832 0.85264 0.86464 1 1 C 1S -0.01962 0.01831 -0.00678 -0.00062 -0.02844 2 2S -0.04818 -0.14766 0.17180 -0.37319 0.38784 3 2PX -0.42911 0.35095 0.10603 0.02424 -0.40824 4 2PY -0.04504 -0.43360 -0.22635 -0.15491 0.30274 5 2PZ -0.13213 0.19634 0.14255 -0.05915 -0.22727 6 3S 0.99319 -1.19056 -1.45595 0.95928 -0.96784 7 3PX 2.17576 -1.36669 -1.22405 -0.19970 1.00767 8 3PY 0.22858 2.26497 0.51421 0.65685 -0.75422 9 3PZ 0.51630 -1.01386 -0.72556 -0.07333 0.56462 10 4XX 0.01204 0.01967 0.01128 -0.05602 0.00270 11 4YY -0.00869 -0.09315 -0.03980 -0.01314 0.01620 12 4ZZ 0.00372 0.01068 0.00594 0.01478 0.02427 13 4XY 0.01141 -0.00222 0.01117 0.00639 0.07525 14 4XZ -0.00308 0.01612 -0.01178 -0.00623 -0.04434 15 4YZ 0.00957 0.00239 0.00239 0.00516 0.04979 16 2 C 1S 0.01962 -0.01831 0.00678 -0.00061 -0.02844 17 2S 0.04792 0.14761 -0.17173 -0.37328 0.38781 18 2PX 0.42902 -0.35103 -0.10610 0.02430 -0.40812 19 2PY -0.04499 -0.43353 -0.22637 0.15499 -0.30251 20 2PZ 0.13221 -0.19640 -0.14259 -0.05911 -0.22721 21 3S -0.99243 1.19078 1.45570 0.95938 -0.96820 22 3PX -2.17560 1.36703 1.22425 -0.19967 1.00717 23 3PY 0.22846 2.26463 0.51422 -0.65733 0.75348 24 3PZ -0.51639 1.01402 0.72565 -0.07351 0.56442 25 4XX -0.01206 -0.01968 -0.01128 -0.05601 0.00271 26 4YY 0.00867 0.09315 0.03980 -0.01316 0.01618 27 4ZZ -0.00371 -0.01067 -0.00594 0.01477 0.02427 28 4XY 0.01139 -0.00222 0.01117 -0.00637 -0.07523 29 4XZ 0.00308 -0.01612 0.01178 -0.00623 -0.04435 30 4YZ 0.00959 0.00239 0.00238 -0.00515 -0.04978 31 3 C 1S 0.00203 0.00806 0.02260 -0.01143 0.01315 32 2S -0.03458 0.06573 -0.07030 -0.12367 -0.09872 33 2PX 0.01342 0.05366 -0.05560 -0.10874 0.00872 34 2PY -0.10976 0.17473 0.31940 -0.24704 0.17442 35 2PZ 0.44456 0.25880 -0.01402 -0.08946 0.01085 36 3S 0.67272 -0.94662 -0.61284 0.17456 -0.14012 37 3PX -0.39354 -0.43003 0.83269 0.50694 -0.10844 38 3PY 0.70416 -1.03034 -1.36871 0.71247 -0.77169 39 3PZ -2.47832 -1.09153 0.26198 0.22742 0.03583 40 4XX 0.03397 0.00131 -0.03591 -0.00378 -0.01846 41 4YY 0.01677 -0.00333 0.02861 0.02964 0.02796 42 4ZZ -0.03580 -0.00318 -0.00169 -0.04865 -0.02599 43 4XY -0.02051 0.01962 0.01384 0.03319 0.00818 44 4XZ 0.01972 -0.01044 -0.02172 0.00567 0.00057 45 4YZ -0.02531 0.02137 0.00194 0.02294 0.01020 46 4 C 1S -0.00158 0.01369 0.01626 0.00598 0.01252 47 2S -0.02829 -0.09783 -0.06899 -0.29071 -0.13072 48 2PX 0.12680 -0.42377 0.55265 0.32290 -0.18104 49 2PY 0.33380 0.13720 -0.01941 0.07233 0.10183 50 2PZ 0.23447 0.05007 -0.14486 -0.07509 -0.12699 51 3S 0.18445 0.66337 0.36215 0.37223 0.39380 52 3PX -0.43210 1.25468 -1.79965 -0.64787 0.39166 53 3PY -1.77274 -0.67446 0.29075 -0.24268 -0.12854 54 3PZ -1.43000 -0.61333 0.32538 0.45913 0.15190 55 4XX -0.00177 -0.00391 0.01085 -0.01338 0.00573 56 4YY -0.03145 -0.01589 -0.00095 -0.03228 -0.01562 57 4ZZ 0.03017 0.03729 0.00822 0.00176 0.01094 58 4XY 0.00636 -0.01358 0.01052 0.04328 -0.01906 59 4XZ -0.02638 0.03386 -0.01036 -0.05975 0.01756 60 4YZ 0.01124 0.00055 -0.01370 -0.08282 -0.04917 61 5 C 1S 0.00156 -0.01369 -0.01626 0.00598 0.01252 62 2S 0.02816 0.09772 0.06900 -0.29071 -0.13069 63 2PX -0.12652 0.42387 -0.55269 0.32273 -0.18092 64 2PY 0.33386 0.13713 -0.01935 -0.07243 -0.10175 65 2PZ -0.23447 -0.05009 0.14484 -0.07500 -0.12693 66 3S -0.18406 -0.66322 -0.36214 0.37233 0.39373 67 3PX 0.43131 -1.25494 1.79982 -0.64733 0.39130 68 3PY -1.77271 -0.67429 0.29053 0.24314 0.12832 69 3PZ 1.43009 0.61343 -0.32538 0.45869 0.15174 70 4XX 0.00172 0.00390 -0.01085 -0.01340 0.00574 71 4YY 0.03145 0.01588 0.00095 -0.03228 -0.01562 72 4ZZ -0.03016 -0.03729 -0.00822 0.00178 0.01094 73 4XY 0.00639 -0.01358 0.01052 -0.04328 0.01905 74 4XZ 0.02636 -0.03388 0.01036 -0.05974 0.01757 75 4YZ 0.01125 0.00059 -0.01371 0.08282 0.04915 76 6 C 1S -0.00203 -0.00806 -0.02260 -0.01144 0.01314 77 2S 0.03454 -0.06576 0.07031 -0.12362 -0.09854 78 2PX -0.01353 -0.05369 0.05568 -0.10872 0.00871 79 2PY -0.10968 0.17478 0.31930 0.24713 -0.17424 80 2PZ -0.44467 -0.25883 0.01401 -0.08931 0.01084 81 3S -0.67317 0.94656 0.61280 0.17460 -0.14067 82 3PX 0.39399 0.43016 -0.83300 0.50674 -0.10824 83 3PY 0.70396 -1.03053 -1.36842 -0.71272 0.77145 84 3PZ 2.47848 1.09159 -0.26198 0.22663 0.03588 85 4XX -0.03402 -0.00131 0.03591 -0.00376 -0.01843 86 4YY -0.01674 0.00334 -0.02861 0.02963 0.02791 87 4ZZ 0.03579 0.00316 0.00170 -0.04865 -0.02596 88 4XY -0.02052 0.01961 0.01383 -0.03319 -0.00818 89 4XZ -0.01969 0.01045 0.02172 0.00566 0.00056 90 4YZ -0.02532 0.02136 0.00193 -0.02293 -0.01019 91 7 H 1S 0.03765 0.05122 0.18585 -0.02869 0.18568 92 2S 0.19833 -0.42606 -0.80246 0.28874 -0.62459 93 8 H 1S 0.18783 -0.22366 -0.01140 -0.12231 -0.37432 94 2S -0.90773 1.58414 0.60156 -0.41979 1.46831 95 9 H 1S -0.18789 0.22358 0.01138 -0.12237 -0.37440 96 2S 0.90756 -1.58409 -0.60134 -0.41954 1.46886 97 10 H 1S -0.03763 -0.05121 -0.18583 -0.02875 0.18550 98 2S -0.19840 0.42605 0.80231 0.28894 -0.62408 99 11 H 1S -0.11648 0.10246 -0.17184 0.26758 0.05817 100 2S 0.25352 -0.63476 1.04608 -0.93417 0.03293 101 12 H 1S 0.04587 -0.18336 0.02909 -0.14335 0.15099 102 2S -0.29166 0.87759 -0.79458 0.25661 -0.49358 103 13 H 1S 0.11631 -0.10240 0.17183 0.26761 0.05815 104 2S -0.25392 0.63449 -1.04602 -0.93448 0.03299 105 14 H 1S -0.04605 0.18332 -0.02909 -0.14337 0.15101 106 2S 0.29189 -0.87752 0.79450 0.25683 -0.49388 107 15 C 1S -0.01629 -0.00041 -0.02080 -0.01311 -0.00672 108 2S 0.14774 0.09803 0.23497 0.14143 0.06179 109 2PX -0.10368 -0.00002 0.02232 -0.00172 0.02383 110 2PY -0.13417 -0.12022 -0.11200 -0.10009 -0.03591 111 2PZ -0.06739 -0.13010 -0.21681 -0.23645 -0.14530 112 3S -0.55432 0.14598 0.03839 -0.60943 -0.03169 113 3PX 0.91144 0.26210 -0.08905 0.19736 -0.03643 114 3PY 0.64130 0.50634 0.87424 0.15528 0.07722 115 3PZ 0.33133 0.76133 0.82516 0.24111 0.46070 116 4XX -0.02077 0.01716 0.06133 -0.01491 0.01398 117 4YY 0.01571 0.01328 0.02430 0.02506 0.01488 118 4ZZ 0.00064 0.00533 -0.05293 -0.02185 -0.02154 119 4XY -0.01159 -0.00519 -0.01039 -0.04696 -0.02519 120 4XZ 0.01281 -0.00197 0.00171 -0.03319 -0.01173 121 4YZ 0.00312 -0.00174 -0.01423 -0.02798 -0.01079 122 16 O 1S 0.00001 0.00383 0.00842 0.00371 0.00485 123 2S 0.05869 0.01939 0.01434 0.14640 0.05342 124 2PX -0.02889 -0.01834 -0.05733 0.12569 0.05969 125 2PY -0.08758 -0.04914 0.04636 0.07664 0.02764 126 2PZ 0.02091 0.01193 0.12439 0.10908 0.09651 127 3S -0.25468 -0.21182 -0.09414 -0.26169 -0.19516 128 3PX 0.06811 0.11492 0.14840 -0.07051 -0.03269 129 3PY 0.03053 0.00196 -0.14312 -0.10125 -0.05947 130 3PZ 0.03679 -0.02013 -0.17671 -0.14982 -0.09182 131 4XX 0.01476 0.01143 0.01022 0.04523 0.01282 132 4YY 0.00097 -0.00552 0.01236 0.03738 0.02010 133 4ZZ 0.03348 0.01904 0.00341 0.04892 0.02188 134 4XY -0.00021 0.00212 0.01946 0.03546 -0.00182 135 4XZ 0.00782 0.00190 0.03198 0.01146 -0.00060 136 4YZ 0.01225 0.00224 -0.01510 0.00456 0.00811 137 17 C 1S 0.00000 0.00001 -0.00001 0.04519 0.02307 138 2S -0.00021 0.00001 -0.00003 0.14945 -0.15089 139 2PX -0.00018 -0.00003 -0.00002 0.01913 -0.20488 140 2PY -0.02709 0.01538 -0.05101 0.00002 0.00000 141 2PZ 0.00014 0.00000 0.00003 -0.20514 0.04532 142 3S 0.00038 -0.00001 0.00005 -0.25279 0.34442 143 3PX 0.00049 0.00006 0.00010 -0.28627 0.43386 144 3PY 0.09003 -0.00458 0.05788 -0.00005 0.00001 145 3PZ -0.00029 -0.00002 -0.00005 0.28221 -0.23452 146 4XX 0.00004 0.00000 0.00000 0.00319 0.03100 147 4YY -0.00004 0.00000 -0.00001 0.03154 -0.00667 148 4ZZ -0.00003 0.00001 0.00000 0.05555 -0.00405 149 4XY -0.00369 -0.01175 -0.00107 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.01329 -0.00656 151 4YZ -0.02506 -0.00994 0.02462 0.00001 0.00000 152 18 C 1S 0.01630 0.00040 0.02080 -0.01312 -0.00671 153 2S -0.14788 -0.09799 -0.23505 0.14142 0.06184 154 2PX 0.10369 0.00001 -0.02230 -0.00178 0.02384 155 2PY -0.13415 -0.12020 -0.11209 0.10019 0.03599 156 2PZ 0.06716 0.12997 0.21685 -0.23641 -0.14529 157 3S 0.55448 -0.14616 -0.03808 -0.60943 -0.03175 158 3PX -0.91139 -0.26208 0.08895 0.19777 -0.03639 159 3PY 0.64122 0.50637 0.87449 -0.15562 -0.07746 160 3PZ -0.33075 -0.76112 -0.82513 0.24105 0.46069 161 4XX 0.02078 -0.01716 -0.06133 -0.01492 0.01398 162 4YY -0.01576 -0.01328 -0.02431 0.02506 0.01488 163 4ZZ -0.00061 -0.00534 0.05294 -0.02183 -0.02155 164 4XY -0.01162 -0.00519 -0.01041 0.04696 0.02518 165 4XZ -0.01279 0.00196 -0.00170 -0.03318 -0.01173 166 4YZ 0.00302 -0.00174 -0.01425 0.02799 0.01080 167 19 H 1S -0.00005 0.00005 -0.00004 0.38366 0.12137 168 2S 0.00022 -0.00002 0.00006 -0.39225 0.12222 169 20 H 1S 0.00017 0.00004 -0.00005 0.23149 0.22328 170 2S -0.00063 -0.00006 -0.00006 0.21820 -0.56646 171 21 O 1S -0.00002 -0.00383 -0.00842 0.00371 0.00485 172 2S -0.05873 -0.01935 -0.01440 0.14640 0.05346 173 2PX 0.02890 0.01837 0.05729 0.12570 0.05968 174 2PY -0.08754 -0.04915 0.04639 -0.07662 -0.02762 175 2PZ -0.02096 -0.01192 -0.12441 0.10904 0.09651 176 3S 0.25460 0.21175 0.09426 -0.26175 -0.19521 177 3PX -0.06810 -0.11494 -0.14840 -0.07049 -0.03270 178 3PY 0.03053 0.00196 -0.14319 0.10125 0.05946 179 3PZ -0.03671 0.02010 0.17673 -0.14973 -0.09181 180 4XX -0.01481 -0.01142 -0.01024 0.04523 0.01284 181 4YY -0.00095 0.00553 -0.01238 0.03738 0.02011 182 4ZZ -0.03348 -0.01903 -0.00343 0.04893 0.02189 183 4XY -0.00016 0.00212 0.01948 -0.03546 0.00182 184 4XZ -0.00786 -0.00190 -0.03198 0.01144 -0.00058 185 4YZ 0.01226 0.00225 -0.01510 -0.00457 -0.00811 186 22 H 1S 0.09450 0.09639 0.29331 -0.21782 -0.11345 187 2S -0.37017 -0.53336 -0.98717 0.46792 0.41891 188 23 H 1S -0.09419 -0.09641 -0.29324 -0.21783 -0.11344 189 2S 0.37020 0.53354 0.98700 0.46794 0.41880 96 97 98 99 100 V V V V V Eigenvalues -- 0.86757 0.88020 0.89905 0.91603 0.92079 1 1 C 1S 0.00145 -0.00005 -0.00345 0.00538 -0.00067 2 2S 0.09651 0.05330 -0.24795 -0.13410 -0.43872 3 2PX -0.05925 0.25613 -0.07116 0.24239 0.09619 4 2PY 0.16254 -0.18631 -0.06663 -0.14977 -0.11840 5 2PZ -0.09888 0.04501 -0.05192 0.11453 0.06440 6 3S 0.00335 -0.42902 0.58883 0.59694 1.37239 7 3PX -0.04454 -1.23080 0.00326 -0.54619 0.44183 8 3PY -0.67674 -0.14331 0.38402 0.46556 0.95563 9 3PZ -0.02036 -0.61891 0.04107 -0.24479 0.32786 10 4XX -0.01204 0.02376 0.00291 0.01484 -0.00453 11 4YY 0.04550 -0.03083 -0.01204 0.00859 -0.03314 12 4ZZ -0.00543 -0.01242 -0.02229 -0.05561 -0.02937 13 4XY 0.03224 -0.01157 0.00845 -0.02544 -0.01346 14 4XZ -0.00451 0.00680 -0.04720 0.01201 0.01373 15 4YZ 0.02062 -0.00048 0.03106 0.00933 -0.00941 16 2 C 1S -0.00144 0.00004 -0.00345 0.00538 0.00066 17 2S -0.09660 -0.05310 -0.24791 -0.13371 0.43891 18 2PX 0.05942 -0.25629 -0.07115 0.24225 -0.09646 19 2PY 0.16263 -0.18641 0.06659 0.14958 -0.11856 20 2PZ 0.09899 -0.04515 -0.05191 0.11447 -0.06451 21 3S -0.00304 0.42853 0.58885 0.59579 -1.37304 22 3PX 0.04411 1.23119 0.00325 -0.54628 -0.44118 23 3PY -0.67698 -0.14313 -0.38383 -0.46469 0.95617 24 3PZ 0.02012 0.61914 0.04107 -0.24492 -0.32756 25 4XX 0.01205 -0.02376 0.00290 0.01484 0.00451 26 4YY -0.04551 0.03084 -0.01203 0.00863 0.03314 27 4ZZ 0.00542 0.01244 -0.02229 -0.05558 0.02943 28 4XY 0.03225 -0.01159 -0.00845 0.02542 -0.01349 29 4XZ 0.00454 -0.00681 -0.04720 0.01200 -0.01375 30 4YZ 0.02064 -0.00050 -0.03105 -0.00933 -0.00939 31 3 C 1S 0.02948 -0.01544 -0.01318 -0.00802 0.00129 32 2S -0.39042 0.20150 -0.00064 -0.00548 0.03540 33 2PX 0.00834 -0.04038 -0.05609 -0.05332 0.17710 34 2PY 0.49380 -0.15552 -0.20915 -0.11065 0.03880 35 2PZ 0.07809 0.09004 -0.04706 -0.07718 0.04345 36 3S 0.82605 -0.43866 -0.11589 0.12511 -0.22866 37 3PX 0.37950 1.59856 0.15519 0.02101 -1.72174 38 3PY -1.07217 0.41310 0.62990 0.34397 0.01609 39 3PZ -0.22435 -0.29460 0.57882 0.37334 -0.49083 40 4XX -0.06872 0.02140 -0.00106 0.01901 0.02351 41 4YY 0.11070 -0.02922 0.01747 0.00087 0.02515 42 4ZZ -0.06437 0.02002 -0.02784 -0.01916 -0.05037 43 4XY 0.00312 0.01881 0.01543 -0.00676 0.03872 44 4XZ -0.01734 -0.04946 0.00836 0.01849 0.08199 45 4YZ 0.00882 -0.00816 0.02007 0.00928 0.02890 46 4 C 1S -0.00606 -0.00286 0.01038 0.01093 0.00767 47 2S -0.01660 0.10369 0.07678 0.06568 -0.24999 48 2PX -0.12287 0.29554 -0.20554 -0.45678 0.23670 49 2PY 0.15462 0.03558 -0.00352 -0.02250 0.14505 50 2PZ -0.04927 0.18596 0.01007 0.03975 -0.12780 51 3S 0.12124 -0.33125 -0.53971 -0.48165 0.65944 52 3PX 0.23493 -1.12807 0.52785 0.60599 -0.06808 53 3PY -0.45101 -0.05438 0.13665 0.16155 -0.72002 54 3PZ -0.07005 -0.72465 0.14126 0.08389 0.00422 55 4XX -0.01081 0.00423 0.02177 0.03247 -0.00660 56 4YY -0.01372 0.00458 -0.00936 -0.01093 -0.02501 57 4ZZ 0.01483 -0.00098 0.00114 -0.00354 0.00677 58 4XY -0.01191 -0.00281 0.02258 -0.08753 0.03506 59 4XZ 0.03314 0.05018 0.01709 0.01916 -0.10289 60 4YZ -0.03461 0.01877 -0.04225 -0.02352 -0.02259 61 5 C 1S 0.00605 0.00286 0.01037 0.01092 -0.00768 62 2S 0.01664 -0.10376 0.07680 0.06593 0.24992 63 2PX 0.12296 -0.29545 -0.20556 -0.45711 -0.23621 64 2PY 0.15464 0.03557 0.00360 0.02272 0.14507 65 2PZ 0.04932 -0.18602 0.01006 0.03986 0.12780 66 3S -0.12136 0.33142 -0.53980 -0.48228 -0.65893 67 3PX -0.23518 1.12799 0.52794 0.60649 0.06731 68 3PY -0.45105 -0.05450 -0.13690 -0.16243 -0.71987 69 3PZ 0.06995 0.72474 0.14136 0.08401 -0.00442 70 4XX 0.01080 -0.00422 0.02176 0.03249 0.00656 71 4YY 0.01372 -0.00459 -0.00935 -0.01092 0.02502 72 4ZZ -0.01484 0.00098 0.00114 -0.00354 -0.00676 73 4XY -0.01191 -0.00283 -0.02259 0.08756 0.03499 74 4XZ -0.03316 -0.05019 0.01709 0.01925 0.10288 75 4YZ -0.03463 0.01877 0.04225 0.02349 -0.02263 76 6 C 1S -0.02948 0.01544 -0.01318 -0.00802 -0.00127 77 2S 0.39050 -0.20145 -0.00061 -0.00556 -0.03538 78 2PX -0.00829 0.04039 -0.05608 -0.05344 -0.17705 79 2PY 0.49382 -0.15557 0.20921 0.11066 0.03874 80 2PZ -0.07808 -0.09008 -0.04712 -0.07726 -0.04332 81 3S -0.82617 0.43816 -0.11605 0.12546 0.22876 82 3PX -0.37957 -1.59873 0.15509 0.02203 1.72196 83 3PY -1.07230 0.41349 -0.63011 -0.34387 0.01624 84 3PZ 0.22427 0.29475 0.57904 0.37393 0.49028 85 4XX 0.06872 -0.02140 -0.00105 0.01898 -0.02352 86 4YY -0.11071 0.02921 0.01747 0.00085 -0.02516 87 4ZZ 0.06439 -0.02001 -0.02784 -0.01911 0.05040 88 4XY 0.00311 0.01882 -0.01544 0.00680 0.03872 89 4XZ 0.01735 0.04945 0.00836 0.01843 -0.08200 90 4YZ 0.00881 -0.00815 -0.02006 -0.00925 0.02891 91 7 H 1S 0.43936 -0.11354 -0.08815 -0.07601 0.03721 92 2S -1.38306 0.52850 0.38009 0.23659 -0.12543 93 8 H 1S 0.06289 -0.09065 -0.13189 0.09738 -0.20805 94 2S -0.31207 0.64687 -0.10462 -0.72192 0.55101 95 9 H 1S -0.06275 0.09054 -0.13188 0.09761 0.20792 96 2S 0.31157 -0.64626 -0.10472 -0.72262 -0.55024 97 10 H 1S -0.43940 0.11355 -0.08819 -0.07604 -0.03713 98 2S 1.38323 -0.52862 0.38023 0.23658 0.12525 99 11 H 1S 0.10190 0.04472 0.17278 -0.17675 -0.41407 100 2S -0.11878 0.03084 0.21467 0.58691 0.88000 101 12 H 1S -0.08700 -0.08238 0.10487 0.37915 0.17544 102 2S 0.35921 -0.68000 -0.30285 -0.59523 -0.07722 103 13 H 1S -0.10193 -0.04457 0.17279 -0.17635 0.41420 104 2S 0.11874 -0.03110 0.21460 0.58593 -0.88054 105 14 H 1S 0.08695 0.08234 0.10490 0.37903 -0.17581 106 2S -0.35899 0.67999 -0.30285 -0.59499 0.07788 107 15 C 1S 0.00787 0.02775 -0.00378 -0.00447 -0.00086 108 2S -0.18318 -0.07355 -0.55978 0.13400 -0.32140 109 2PX -0.07869 -0.04887 0.07617 0.10278 0.05685 110 2PY 0.10502 -0.03848 0.22835 -0.03292 0.22360 111 2PZ 0.31608 0.57111 0.47541 -0.30466 0.02345 112 3S 0.35879 -0.37771 1.33112 -0.45980 1.12157 113 3PX 0.37577 0.72579 -0.09227 -0.33073 -0.20875 114 3PY -0.17228 0.30392 -0.63579 0.11002 -1.04672 115 3PZ -0.99214 -2.28542 -1.09004 0.33362 0.98058 116 4XX -0.01349 -0.00921 -0.07630 -0.03122 -0.04057 117 4YY -0.01669 -0.00344 -0.03255 0.03095 -0.02837 118 4ZZ 0.01788 -0.00027 0.00418 0.00384 0.06004 119 4XY -0.02820 0.00620 -0.04113 -0.02750 -0.00442 120 4XZ 0.00513 0.00109 -0.03724 -0.01421 0.00022 121 4YZ 0.03143 0.01031 0.02697 -0.05488 0.03511 122 16 O 1S 0.00184 -0.00341 -0.00125 -0.00179 0.00536 123 2S -0.04244 0.07490 0.05146 -0.01079 0.10937 124 2PX -0.04208 -0.05485 0.14082 0.04509 -0.00612 125 2PY 0.05454 -0.05090 0.05655 0.10150 -0.00059 126 2PZ 0.05513 0.09284 0.05729 0.03626 -0.12856 127 3S 0.00073 0.07839 -0.01508 0.07482 -0.53252 128 3PX 0.02879 -0.14415 -0.21575 -0.26021 0.23291 129 3PY -0.03913 0.03885 0.06994 -0.13022 0.05045 130 3PZ 0.05479 0.10421 0.05788 -0.08159 0.13336 131 4XX -0.00676 0.03521 0.00472 0.01760 0.01332 132 4YY -0.00703 0.01694 0.02724 -0.03288 0.05758 133 4ZZ -0.02420 0.01527 0.01631 -0.00466 0.01608 134 4XY 0.00055 -0.01509 0.02102 0.00872 -0.00992 135 4XZ -0.02170 0.01502 -0.00043 -0.00200 -0.01775 136 4YZ 0.00726 0.00109 0.02061 0.01089 0.01204 137 17 C 1S -0.00001 0.00000 0.01631 0.00524 0.00000 138 2S -0.00001 0.00005 0.22516 -0.34011 0.00012 139 2PX 0.00005 0.00007 -0.21718 -0.37518 0.00016 140 2PY 0.02999 0.00657 0.00000 0.00001 0.02369 141 2PZ 0.00001 -0.00003 0.09299 0.10622 -0.00004 142 3S 0.00001 -0.00011 -0.35795 1.03248 -0.00039 143 3PX -0.00004 -0.00016 0.22876 0.86171 -0.00036 144 3PY -0.03876 -0.06055 0.00000 0.00002 0.05451 145 3PZ 0.00000 0.00008 -0.20774 -0.58714 0.00027 146 4XX -0.00001 0.00000 0.02663 -0.01421 0.00001 147 4YY -0.00001 0.00001 0.04545 0.00692 -0.00001 148 4ZZ 0.00001 0.00000 -0.01508 -0.00577 0.00000 149 4XY -0.00096 -0.00907 0.00000 0.00000 -0.00056 150 4XZ 0.00000 0.00000 0.01923 -0.01215 0.00000 151 4YZ 0.01453 -0.01375 0.00000 0.00000 -0.00386 152 18 C 1S -0.00786 -0.02776 -0.00379 -0.00448 0.00086 153 2S 0.18321 0.07362 -0.55973 0.13426 0.32137 154 2PX 0.07869 0.04883 0.07618 0.10273 -0.05694 155 2PY 0.10507 -0.03836 -0.22838 0.03314 0.22361 156 2PZ -0.31608 -0.57113 0.47527 -0.30480 -0.02321 157 3S -0.35887 0.37802 1.33103 -0.46052 -1.12175 158 3PX -0.37585 -0.72585 -0.09246 -0.33072 0.20914 159 3PY -0.17246 0.30366 0.63592 -0.11092 -1.04671 160 3PZ 0.99213 2.28571 -1.08969 0.33325 -0.98097 161 4XX 0.01349 0.00925 -0.07629 -0.03117 0.04060 162 4YY 0.01667 0.00344 -0.03254 0.03096 0.02834 163 4ZZ -0.01785 0.00026 0.00416 0.00379 -0.06003 164 4XY -0.02823 0.00620 0.04113 0.02749 -0.00444 165 4XZ -0.00511 -0.00110 -0.03724 -0.01421 -0.00019 166 4YZ 0.03143 0.01033 -0.02696 0.05492 0.03505 167 19 H 1S -0.00003 0.00000 -0.07451 0.09435 -0.00004 168 2S -0.00004 -0.00004 0.38977 0.22707 -0.00013 169 20 H 1S -0.00010 -0.00004 0.25593 0.10957 -0.00005 170 2S 0.00009 0.00017 -0.23379 -0.95318 0.00039 171 21 O 1S -0.00184 0.00341 -0.00125 -0.00180 -0.00536 172 2S 0.04238 -0.07488 0.05143 -0.01092 -0.10937 173 2PX 0.04201 0.05481 0.14084 0.04512 0.00608 174 2PY 0.05457 -0.05089 -0.05657 -0.10153 -0.00051 175 2PZ -0.05520 -0.09282 0.05728 0.03632 0.12850 176 3S -0.00056 -0.07848 -0.01498 0.07531 0.53246 177 3PX -0.02877 0.14428 -0.21577 -0.26038 -0.23266 178 3PY -0.03913 0.03890 -0.06994 0.13030 0.05036 179 3PZ -0.05474 -0.10425 0.05784 -0.08169 -0.13328 180 4XX 0.00674 -0.03521 0.00471 0.01757 -0.01333 181 4YY 0.00701 -0.01694 0.02723 -0.03294 -0.05755 182 4ZZ 0.02417 -0.01526 0.01630 -0.00468 -0.01608 183 4XY 0.00056 -0.01509 -0.02102 -0.00874 -0.00991 184 4XZ 0.02169 -0.01501 -0.00043 -0.00200 0.01775 185 4YZ 0.00727 0.00109 -0.02060 -0.01089 0.01204 186 22 H 1S -0.15456 -0.17532 0.21423 -0.22450 -0.38911 187 2S 0.88540 1.26475 -1.26861 0.54409 0.40040 188 23 H 1S 0.15466 0.17523 0.21433 -0.22412 0.38935 189 2S -0.88543 -1.26451 -1.26892 0.54347 -0.40077 101 102 103 104 105 V V V V V Eigenvalues -- 0.93395 0.94100 0.94862 0.96370 1.02697 1 1 C 1S 0.00676 0.00277 -0.00052 -0.00441 -0.00748 2 2S -0.12958 0.21833 -0.01116 -0.19711 -0.16314 3 2PX 0.15951 0.03664 -0.01846 0.06208 0.08539 4 2PY -0.05776 -0.00630 -0.20269 -0.15134 -0.09440 5 2PZ 0.03637 0.02101 -0.03785 0.06143 0.05586 6 3S 0.09331 -0.27811 -0.24988 0.38730 0.62254 7 3PX -0.11833 -0.18351 0.65859 -0.26987 -0.12931 8 3PY -0.19986 0.14200 1.20521 0.31242 0.34221 9 3PZ -0.02646 -0.09657 0.44419 -0.16158 -0.02841 10 4XX 0.02443 0.00145 0.02753 -0.01967 -0.00748 11 4YY -0.02372 0.03234 -0.03683 -0.00431 -0.00803 12 4ZZ -0.01011 -0.01172 0.00535 -0.02133 -0.01646 13 4XY -0.05478 0.01909 -0.00936 -0.02511 0.00991 14 4XZ 0.01809 -0.01148 0.02674 -0.01311 -0.01243 15 4YZ -0.00358 0.00876 -0.00378 -0.02569 0.00423 16 2 C 1S 0.00676 0.00277 0.00052 -0.00440 -0.00748 17 2S -0.12951 0.21832 0.01113 -0.19713 -0.16305 18 2PX 0.15948 0.03663 0.01853 0.06207 0.08538 19 2PY 0.05782 0.00635 -0.20262 0.15134 0.09443 20 2PZ 0.03635 0.02100 0.03789 0.06142 0.05585 21 3S 0.09287 -0.27811 0.24999 0.38740 0.62206 22 3PX -0.11815 -0.18327 -0.65865 -0.26954 -0.12920 23 3PY 0.19939 -0.14233 1.20518 -0.31263 -0.34253 24 3PZ -0.02635 -0.09641 -0.44424 -0.16136 -0.02842 25 4XX 0.02445 0.00146 -0.02753 -0.01965 -0.00749 26 4YY -0.02375 0.03234 0.03683 -0.00432 -0.00803 27 4ZZ -0.01010 -0.01172 -0.00536 -0.02133 -0.01644 28 4XY 0.05477 -0.01908 -0.00933 0.02512 -0.00990 29 4XZ 0.01810 -0.01148 -0.02674 -0.01310 -0.01242 30 4YZ 0.00358 -0.00875 -0.00377 0.02569 -0.00423 31 3 C 1S 0.00337 0.00167 0.00155 -0.00763 -0.00267 32 2S -0.15335 0.17457 -0.25215 -0.63588 -0.00637 33 2PX 0.06938 0.09354 0.11091 -0.01516 -0.01701 34 2PY 0.40331 -0.04952 0.16430 0.40934 0.12990 35 2PZ 0.00529 0.03702 0.02780 0.00383 0.01720 36 3S 0.30374 0.06809 1.30909 1.75539 0.13318 37 3PX -0.47306 -0.00545 -0.77755 0.13387 0.36334 38 3PY -0.96471 0.36990 -0.33352 -0.35349 0.10417 39 3PZ 0.11657 -0.00196 -0.33575 -0.08819 -0.03761 40 4XX -0.01116 0.01804 -0.00414 -0.08430 -0.00721 41 4YY -0.01469 0.00978 -0.01462 0.06243 0.01266 42 4ZZ -0.00995 0.01294 0.01720 -0.06860 -0.01723 43 4XY -0.02861 0.02547 0.02677 0.02941 0.00525 44 4XZ -0.02532 0.02900 0.02479 0.01317 -0.00050 45 4YZ 0.00226 0.00149 0.00992 0.00194 -0.00259 46 4 C 1S 0.00532 0.00996 -0.02914 -0.00927 0.00238 47 2S -0.28620 0.41127 0.61330 0.34676 -0.44428 48 2PX 0.00735 0.15746 0.10472 -0.06934 0.07773 49 2PY 0.08618 -0.02593 -0.21304 -0.00180 0.27701 50 2PZ -0.21622 0.02130 0.26619 0.12419 -0.33341 51 3S 0.50942 -0.86506 -1.21909 -0.74431 1.44675 52 3PX 0.08006 -0.30275 0.03163 0.07735 -0.16092 53 3PY 0.10070 0.13577 0.41859 0.03169 -0.58891 54 3PZ 0.09959 -0.06176 -0.45254 -0.07562 0.66946 55 4XX 0.03895 0.00189 -0.05494 -0.04890 0.00438 56 4YY -0.06720 0.04155 0.04366 0.07496 -0.04703 57 4ZZ -0.02342 0.03035 0.07042 0.01209 -0.01862 58 4XY 0.07037 -0.01569 0.01818 -0.00749 -0.10202 59 4XZ -0.00133 -0.01334 -0.02427 -0.00441 0.01717 60 4YZ 0.00760 0.00256 0.01627 -0.01041 -0.04352 61 5 C 1S 0.00531 0.00995 0.02915 -0.00928 0.00238 62 2S -0.28600 0.41143 -0.61320 0.34695 -0.44415 63 2PX 0.00738 0.15751 -0.10473 -0.06935 0.07767 64 2PY -0.08609 0.02597 -0.21305 0.00187 -0.27695 65 2PZ -0.21614 0.02134 -0.26624 0.12426 -0.33338 66 3S 0.50910 -0.86536 1.21878 -0.74475 1.44654 67 3PX 0.08001 -0.30273 -0.03162 0.07748 -0.16080 68 3PY -0.10091 -0.13589 0.41849 -0.03184 0.58881 69 3PZ 0.09943 -0.06179 0.45261 -0.07569 0.66938 70 4XX 0.03891 0.00188 0.05495 -0.04891 0.00439 71 4YY -0.06716 0.04156 -0.04366 0.07497 -0.04705 72 4ZZ -0.02339 0.03037 -0.07042 0.01210 -0.01859 73 4XY -0.07039 0.01569 0.01815 0.00750 0.10201 74 4XZ -0.00134 -0.01335 0.02426 -0.00442 0.01717 75 4YZ -0.00761 -0.00256 0.01628 0.01041 0.04351 76 6 C 1S 0.00337 0.00167 -0.00155 -0.00763 -0.00267 77 2S -0.15342 0.17448 0.25195 -0.63601 -0.00633 78 2PX 0.06938 0.09359 -0.11085 -0.01516 -0.01704 79 2PY -0.40341 0.04947 0.16406 -0.40937 -0.12988 80 2PZ 0.00528 0.03702 -0.02780 0.00378 0.01724 81 3S 0.30396 0.06861 -1.30841 1.75608 0.13293 82 3PX -0.47321 -0.00578 0.77743 0.13358 0.36318 83 3PY 0.96504 -0.36984 -0.33332 0.35349 -0.10404 84 3PZ 0.11656 -0.00203 0.33582 -0.08823 -0.03770 85 4XX -0.01117 0.01804 0.00412 -0.08430 -0.00723 86 4YY -0.01470 0.00978 0.01463 0.06243 0.01265 87 4ZZ -0.00994 0.01294 -0.01722 -0.06860 -0.01721 88 4XY 0.02861 -0.02548 0.02676 -0.02942 -0.00526 89 4XZ -0.02531 0.02901 -0.02478 0.01317 -0.00048 90 4YZ -0.00227 -0.00149 0.00992 -0.00192 0.00258 91 7 H 1S 0.11731 0.07646 0.07964 0.48399 0.13572 92 2S -0.73631 0.21578 -0.44359 -1.12469 -0.10737 93 8 H 1S 0.25618 -0.10546 -0.14815 -0.01820 -0.01610 94 2S -0.28992 0.01476 0.15307 -0.37898 -0.28965 95 9 H 1S 0.25616 -0.10551 0.14818 -0.01825 -0.01611 96 2S -0.28991 0.01479 -0.15330 -0.37903 -0.28968 97 10 H 1S 0.11735 0.07649 -0.07943 0.48401 0.13571 98 2S -0.73656 0.21565 0.44307 -1.12484 -0.10735 99 11 H 1S 0.31843 0.04114 0.33324 -0.22513 0.10442 100 2S -0.42057 0.07999 -0.72318 0.41107 -0.69879 101 12 H 1S 0.06756 0.00707 0.54161 -0.18522 0.43334 102 2S -0.05022 0.47836 -0.98542 0.28557 -1.18094 103 13 H 1S 0.31858 0.04122 -0.33317 -0.22502 0.10447 104 2S -0.42081 0.07983 0.72315 0.41081 -0.69895 105 14 H 1S 0.06774 0.00723 -0.54158 -0.18506 0.43342 106 2S -0.05058 0.47811 0.98556 0.28533 -1.18109 107 15 C 1S -0.01386 0.00979 -0.00421 -0.00335 0.00422 108 2S -0.27496 0.19575 0.00855 0.04480 0.07673 109 2PX -0.05765 0.13361 -0.02054 -0.03741 -0.01500 110 2PY 0.06296 -0.00900 0.02102 0.09383 -0.00964 111 2PZ 0.10447 0.18081 0.01460 0.00872 0.02675 112 3S 0.86613 -0.18843 0.05955 -0.28430 -0.24515 113 3PX -0.23700 -0.02037 0.21051 0.27017 0.12649 114 3PY -0.09704 0.09677 -0.06976 -0.00600 0.08783 115 3PZ 0.01180 -0.26329 0.00526 -0.13114 -0.07931 116 4XX -0.01506 0.04795 0.00079 -0.02586 0.02191 117 4YY -0.02356 -0.01853 -0.00039 0.01819 -0.01882 118 4ZZ -0.01362 0.02611 -0.00901 -0.00989 0.01354 119 4XY 0.09364 -0.05869 -0.00119 -0.07672 -0.00187 120 4XZ 0.03409 0.01580 -0.02364 -0.03924 0.01427 121 4YZ -0.00933 -0.01668 0.01270 0.02253 0.00925 122 16 O 1S -0.00707 0.01143 -0.00007 0.00372 0.00463 123 2S -0.09251 -0.10094 -0.02222 0.04364 -0.07560 124 2PX 0.00053 -0.14295 0.13666 0.07490 -0.02408 125 2PY -0.01349 0.37361 -0.00634 0.10379 0.11128 126 2PZ 0.05835 -0.13331 -0.14979 0.04013 -0.13760 127 3S 0.10463 -0.13103 0.02540 -0.03561 -0.01630 128 3PX -0.05910 0.19109 -0.12503 -0.06153 0.15141 129 3PY 0.02533 -0.64519 0.01544 -0.08198 -0.25715 130 3PZ -0.09276 0.06799 0.21711 -0.03279 0.13691 131 4XX -0.05018 -0.01878 -0.04080 0.01723 -0.03062 132 4YY 0.02578 -0.07045 -0.00174 0.00008 -0.04173 133 4ZZ -0.07405 -0.03158 0.03373 0.03278 0.00104 134 4XY -0.03325 -0.02833 0.00236 0.04848 -0.02726 135 4XZ -0.04246 0.02150 0.00682 0.00717 0.01382 136 4YZ -0.04745 0.00097 0.00283 0.02244 0.03792 137 17 C 1S -0.00060 0.00679 0.00000 0.02488 -0.00011 138 2S -0.76596 -0.53879 -0.00015 0.46245 0.44292 139 2PX -0.22522 -0.17400 -0.00007 0.03275 0.33677 140 2PY 0.00002 0.00002 -0.04289 0.00000 0.00004 141 2PZ -0.17356 -0.37224 -0.00008 -0.01422 0.07746 142 3S 1.83957 1.74006 0.00045 -0.91530 -1.38099 143 3PX 0.61670 -0.47951 0.00004 -0.18927 -1.12175 144 3PY -0.00006 -0.00003 0.19256 -0.00002 -0.00013 145 3PZ 0.45485 0.33530 0.00010 0.02704 -0.39865 146 4XX -0.02044 0.00096 0.00000 0.00297 0.09530 147 4YY -0.11425 0.02126 0.00000 0.07058 0.07523 148 4ZZ 0.05405 -0.02054 0.00001 0.01821 -0.11519 149 4XY -0.00001 0.00000 0.04753 -0.00001 0.00001 150 4XZ 0.05295 -0.07366 0.00000 -0.00677 -0.02733 151 4YZ -0.00001 0.00001 -0.04461 0.00001 -0.00002 152 18 C 1S -0.01386 0.00979 0.00420 -0.00335 0.00421 153 2S -0.27490 0.19569 -0.00857 0.04485 0.07657 154 2PX -0.05765 0.13361 0.02055 -0.03744 -0.01492 155 2PY -0.06299 0.00897 0.02098 -0.09379 0.00968 156 2PZ 0.10445 0.18083 -0.01453 0.00863 0.02676 157 3S 0.86601 -0.18821 -0.05945 -0.28461 -0.24429 158 3PX -0.23704 -0.02028 -0.21056 0.27029 0.12624 159 3PY 0.09714 -0.09670 -0.06975 0.00610 -0.08823 160 3PZ 0.01184 -0.26335 -0.00536 -0.13088 -0.07902 161 4XX -0.01505 0.04795 -0.00080 -0.02585 0.02191 162 4YY -0.02356 -0.01854 0.00038 0.01819 -0.01882 163 4ZZ -0.01362 0.02611 0.00902 -0.00989 0.01355 164 4XY -0.09364 0.05868 -0.00119 0.07674 0.00186 165 4XZ 0.03406 0.01579 0.02364 -0.03924 0.01431 166 4YZ 0.00932 0.01667 0.01271 -0.02253 -0.00926 167 19 H 1S 0.35030 0.27648 0.00011 0.04111 -0.48167 168 2S -1.06591 -0.90155 -0.00026 0.12718 1.33603 169 20 H 1S 0.09573 0.36502 0.00008 0.05016 0.07863 170 2S -0.78054 -0.34968 -0.00016 0.37019 0.73374 171 21 O 1S -0.00707 0.01143 0.00007 0.00372 0.00463 172 2S -0.09252 -0.10093 0.02218 0.04364 -0.07578 173 2PX 0.00059 -0.14294 -0.13666 0.07495 -0.02426 174 2PY 0.01348 -0.37357 -0.00649 -0.10377 -0.11138 175 2PZ 0.05830 -0.13338 0.14978 0.04008 -0.13752 176 3S 0.10469 -0.13109 -0.02542 -0.03567 -0.01593 177 3PX -0.05917 0.19109 0.12500 -0.06154 0.15175 178 3PY -0.02533 0.64514 0.01567 0.08193 0.25734 179 3PZ -0.09270 0.06813 -0.21713 -0.03274 0.13684 180 4XX -0.05019 -0.01879 0.04079 0.01722 -0.03065 181 4YY 0.02577 -0.07045 0.00173 0.00009 -0.04177 182 4ZZ -0.07403 -0.03156 -0.03376 0.03280 0.00094 183 4XY 0.03325 0.02833 0.00236 -0.04849 0.02726 184 4XZ -0.04244 0.02151 -0.00683 0.00717 0.01380 185 4YZ 0.04746 -0.00098 0.00285 -0.02245 -0.03793 186 22 H 1S 0.03533 0.09194 0.02768 -0.01067 0.06109 187 2S -0.23555 -0.14559 0.00669 -0.05122 -0.05141 188 23 H 1S 0.03538 0.09193 -0.02764 -0.01061 0.06102 189 2S -0.23562 -0.14550 -0.00680 -0.05144 -0.05140 106 107 108 109 110 V V V V V Eigenvalues -- 1.03191 1.08787 1.10640 1.11229 1.16028 1 1 C 1S 0.00053 -0.02390 -0.00054 -0.00052 -0.03963 2 2S -0.22976 -0.96244 -0.01084 -0.13745 -0.62549 3 2PX 0.06066 0.16253 -0.06320 0.03090 -0.01851 4 2PY 0.12839 0.22354 0.01381 0.02028 -0.07384 5 2PZ 0.04772 0.07478 -0.05376 0.02288 -0.04402 6 3S 1.28846 3.99084 -0.50233 0.65442 2.17548 7 3PX -0.43870 -1.41015 -0.17226 -0.55447 0.56222 8 3PY -1.04883 -1.92068 -0.12541 -0.28143 0.70864 9 3PZ -0.10367 -0.63610 -0.11322 -0.39227 0.30449 10 4XX -0.00219 -0.10703 -0.08995 -0.01513 -0.05755 11 4YY 0.02477 0.03067 0.00271 0.00623 -0.08539 12 4ZZ -0.03581 -0.03153 0.07818 -0.00192 0.06412 13 4XY 0.01434 0.05725 -0.02461 0.03560 0.02541 14 4XZ -0.02345 -0.06520 0.06314 -0.00169 -0.05283 15 4YZ 0.00523 0.02884 -0.03266 0.01903 0.01948 16 2 C 1S -0.00052 0.02390 -0.00053 0.00053 -0.03962 17 2S 0.22985 0.96242 -0.01068 0.13746 -0.62547 18 2PX -0.06069 -0.16249 -0.06325 -0.03088 -0.01850 19 2PY 0.12836 0.22357 -0.01375 0.02028 0.07383 20 2PZ -0.04774 -0.07476 -0.05375 -0.02287 -0.04403 21 3S -1.28883 -3.99071 -0.50293 -0.65423 2.17526 22 3PX 0.43859 1.40990 -0.17163 0.55450 0.56197 23 3PY -1.04871 -1.92092 0.12515 -0.28157 -0.70871 24 3PZ 0.10360 0.63604 -0.11293 0.39231 0.30438 25 4XX 0.00220 0.10705 -0.08994 0.01516 -0.05752 26 4YY -0.02477 -0.03069 0.00270 -0.00624 -0.08538 27 4ZZ 0.03581 0.03152 0.07819 0.00190 0.06409 28 4XY 0.01434 0.05721 0.02464 0.03558 -0.02541 29 4XZ 0.02346 0.06519 0.06317 0.00168 -0.05286 30 4YZ 0.00523 0.02883 0.03266 0.01901 -0.01949 31 3 C 1S -0.00095 0.02184 -0.02604 0.00682 0.03071 32 2S -0.11650 0.18354 -0.44486 0.07528 0.57605 33 2PX 0.00641 0.02992 0.07373 0.14022 -0.14570 34 2PY 0.03058 -0.10347 -0.06079 -0.09438 0.01820 35 2PZ -0.11143 0.00942 -0.00384 0.08137 -0.09113 36 3S 0.63985 -1.39533 1.38821 -0.10681 -1.74522 37 3PX 0.47261 0.03402 -0.18402 0.22634 1.02284 38 3PY 0.41506 0.41249 0.46607 0.34275 0.29142 39 3PZ 0.41984 0.24616 -0.32575 -0.29855 0.75863 40 4XX 0.00868 -0.03849 0.01796 -0.01483 -0.02755 41 4YY 0.03429 0.09625 0.00656 0.03311 0.04547 42 4ZZ -0.03054 -0.00880 -0.09077 0.01005 0.05347 43 4XY -0.00350 -0.04144 -0.04374 -0.00524 -0.03227 44 4XZ -0.04488 0.00140 -0.06400 -0.05381 -0.07819 45 4YZ -0.01922 -0.01710 0.08349 -0.01810 -0.01267 46 4 C 1S -0.00429 0.01099 -0.01896 0.00211 0.01398 47 2S -0.07965 0.49777 -0.32876 -0.12304 0.32777 48 2PX 0.03311 0.01876 -0.05366 0.05279 -0.15005 49 2PY 0.06352 -0.06398 -0.00135 0.07925 0.05193 50 2PZ -0.04193 0.15032 0.05864 -0.08950 -0.06020 51 3S -0.13408 -1.66274 0.62880 0.34639 -0.67058 52 3PX -0.03413 -0.12566 0.31055 -0.08740 0.32008 53 3PY -0.09895 -0.31372 -0.19750 -0.44209 0.01345 54 3PZ 0.31272 -0.56257 0.12154 0.11789 0.14079 55 4XX 0.01428 0.01504 -0.05144 0.00912 -0.00079 56 4YY -0.00424 0.02062 -0.03748 -0.01136 0.02725 57 4ZZ -0.03826 0.02018 0.01793 -0.00871 0.02280 58 4XY -0.00043 -0.00081 0.03179 -0.00033 0.03824 59 4XZ 0.01583 -0.00329 0.07029 0.05424 0.03470 60 4YZ -0.01225 0.00268 -0.09871 -0.01036 -0.00594 61 5 C 1S 0.00429 -0.01099 -0.01896 -0.00210 0.01397 62 2S 0.07989 -0.49774 -0.32878 0.12323 0.32767 63 2PX -0.03313 -0.01875 -0.05373 -0.05278 -0.14996 64 2PY 0.06365 -0.06399 0.00136 0.07927 -0.05192 65 2PZ 0.04210 -0.15036 0.05865 0.08952 -0.06022 66 3S 0.13331 1.66282 0.62875 -0.34689 -0.67009 67 3PX 0.03418 0.12555 0.31103 0.08726 0.31946 68 3PY -0.09923 -0.31370 0.19721 -0.44225 -0.01342 69 3PZ -0.31303 0.56259 0.12164 -0.11803 0.14077 70 4XX -0.01429 -0.01504 -0.05145 -0.00910 -0.00081 71 4YY 0.00427 -0.02062 -0.03748 0.01138 0.02725 72 4ZZ 0.03827 -0.02017 0.01793 0.00870 0.02280 73 4XY -0.00048 -0.00079 -0.03180 -0.00033 -0.03823 74 4XZ -0.01584 0.00327 0.07026 -0.05427 0.03476 75 4YZ -0.01226 0.00267 0.09870 -0.01039 0.00594 76 6 C 1S 0.00095 -0.02183 -0.02605 -0.00681 0.03071 77 2S 0.11643 -0.18342 -0.44491 -0.07508 0.57603 78 2PX -0.00638 -0.02994 0.07369 -0.14025 -0.14574 79 2PY 0.03062 -0.10347 0.06071 -0.09436 -0.01820 80 2PZ 0.11142 -0.00942 -0.00389 -0.08140 -0.09109 81 3S -0.63980 1.39511 1.38881 0.10609 -1.74521 82 3PX -0.47283 -0.03388 -0.18424 -0.22629 1.02323 83 3PY 0.41518 0.41252 -0.46598 0.34286 -0.29141 84 3PZ -0.41979 -0.24620 -0.32551 0.29880 0.75823 85 4XX -0.00868 0.03848 0.01797 0.01483 -0.02754 86 4YY -0.03429 -0.09623 0.00655 -0.03312 0.04545 87 4ZZ 0.03054 0.00881 -0.09077 -0.01001 0.05345 88 4XY -0.00351 -0.04146 0.04372 -0.00526 0.03232 89 4XZ 0.04487 -0.00139 -0.06396 0.05382 -0.07823 90 4YZ -0.01924 -0.01711 -0.08347 -0.01808 0.01263 91 7 H 1S 0.07336 0.20372 -0.02808 0.07915 0.26720 92 2S -0.07758 0.06234 -0.06056 0.15999 0.30828 93 8 H 1S 0.02252 0.35112 -0.03806 0.17473 -0.10213 94 2S 0.07058 0.55210 0.01575 0.20484 -0.18411 95 9 H 1S -0.02251 -0.35112 -0.03823 -0.17472 -0.10211 96 2S -0.07046 -0.55214 0.01555 -0.20484 -0.18408 97 10 H 1S -0.07339 -0.20368 -0.02811 -0.07917 0.26717 98 2S 0.07757 -0.06229 -0.06063 -0.15988 0.30823 99 11 H 1S -0.04198 0.06501 -0.06028 -0.04176 0.12782 100 2S 0.14401 -0.45793 -0.00462 0.22126 0.23088 101 12 H 1S -0.06460 0.07273 -0.06821 -0.17784 -0.00329 102 2S 0.24358 -0.58714 -0.42669 0.42641 -0.11301 103 13 H 1S 0.04193 -0.06502 -0.06040 0.04179 0.12797 104 2S -0.14367 0.45790 -0.00471 -0.22118 0.23106 105 14 H 1S 0.06440 -0.07269 -0.06813 0.17781 -0.00336 106 2S -0.24299 0.58709 -0.42663 -0.42608 -0.11306 107 15 C 1S 0.01630 0.01245 0.02355 0.00735 0.02860 108 2S 0.32736 0.29073 0.17343 0.15682 0.54253 109 2PX -0.18525 0.06887 -0.00738 0.02916 -0.13355 110 2PY 0.11083 0.02650 0.12499 -0.08875 0.15770 111 2PZ -0.00346 -0.07536 0.08872 0.11249 0.05820 112 3S -2.05983 -0.90901 -0.28850 -0.30587 -0.57661 113 3PX 0.42521 -0.45735 0.53605 0.35450 0.07849 114 3PY -1.08716 -0.73399 -0.28087 0.41423 -0.41882 115 3PZ -0.78214 0.62172 -0.45279 -0.66213 -0.21187 116 4XX -0.00369 0.02465 -0.01524 0.07816 0.09880 117 4YY 0.00859 0.00654 0.06230 0.00853 0.07495 118 4ZZ -0.03114 0.01088 0.01745 -0.05644 -0.06232 119 4XY -0.01115 -0.00568 -0.01333 0.01546 0.00657 120 4XZ -0.08228 0.03949 0.01697 -0.01621 -0.01479 121 4YZ 0.00183 0.00652 -0.10350 0.00918 0.04463 122 16 O 1S 0.00191 0.00535 0.00952 0.00389 0.00227 123 2S 0.44215 0.05139 0.19717 -0.11110 0.07765 124 2PX 0.30789 -0.13665 0.02377 0.20738 -0.15026 125 2PY -0.32017 0.01655 -0.06091 0.30931 -0.20276 126 2PZ -0.05511 0.07113 -0.46994 -0.37968 0.03984 127 3S -0.88653 0.00040 -0.58121 0.26810 -0.20434 128 3PX -0.66834 0.27227 -0.06405 -0.32852 0.23200 129 3PY 0.58573 0.03393 0.10280 -0.54848 0.38961 130 3PZ 0.03930 -0.16025 0.83382 0.60752 -0.11475 131 4XX 0.11432 0.05879 0.12289 -0.13084 0.03709 132 4YY 0.08811 0.03555 -0.00973 0.03484 -0.05763 133 4ZZ 0.20919 -0.03547 0.07669 0.00913 0.09913 134 4XY 0.01818 -0.00890 0.06245 -0.04508 -0.00819 135 4XZ 0.04243 0.00810 0.00819 0.08262 0.01768 136 4YZ -0.00302 -0.00091 -0.05033 -0.02011 0.00420 137 17 C 1S 0.00000 0.00000 -0.02454 0.00000 -0.04156 138 2S -0.00010 0.00002 -0.27930 0.00000 -0.57357 139 2PX -0.00007 0.00003 -0.10780 0.00000 0.01045 140 2PY 0.26477 -0.02685 -0.00001 -0.08766 0.00000 141 2PZ -0.00001 0.00001 0.02749 -0.00001 -0.05554 142 3S 0.00030 -0.00005 0.35637 0.00007 1.05691 143 3PX 0.00022 -0.00006 0.30215 0.00005 -0.21085 144 3PY -0.87699 0.14638 0.00012 0.14779 -0.00012 145 3PZ 0.00007 0.00003 -0.54744 0.00011 0.42326 146 4XX -0.00002 0.00002 -0.13556 0.00001 -0.04756 147 4YY -0.00001 0.00000 -0.00612 0.00000 -0.01384 148 4ZZ 0.00002 0.00000 0.02923 0.00000 -0.07828 149 4XY -0.00163 -0.04501 0.00002 0.14385 0.00003 150 4XZ 0.00000 0.00001 -0.13345 0.00003 -0.13363 151 4YZ -0.09817 0.05030 -0.00001 -0.07689 0.00001 152 18 C 1S -0.01630 -0.01246 0.02355 -0.00736 0.02861 153 2S -0.32743 -0.29077 0.17341 -0.15690 0.54253 154 2PX 0.18526 -0.06887 -0.00739 -0.02918 -0.13357 155 2PY 0.11083 0.02650 -0.12505 -0.08871 -0.15767 156 2PZ 0.00349 0.07534 0.08872 -0.11255 0.05810 157 3S 2.06010 0.90890 -0.28873 0.30612 -0.57654 158 3PX -0.42531 0.45727 0.53572 -0.35475 0.07910 159 3PY -1.08719 -0.73401 0.28118 0.41413 0.41846 160 3PZ 0.78205 -0.62177 -0.45309 0.66234 -0.21143 161 4XX 0.00369 -0.02466 -0.01526 -0.07816 0.09879 162 4YY -0.00858 -0.00655 0.06228 -0.00854 0.07496 163 4ZZ 0.03113 -0.01087 0.01747 0.05643 -0.06230 164 4XY -0.01116 -0.00568 0.01334 0.01544 -0.00658 165 4XZ 0.08227 -0.03948 0.01696 0.01620 -0.01476 166 4YZ 0.00183 0.00649 0.10350 0.00915 -0.04460 167 19 H 1S 0.00011 -0.00003 0.06778 0.00002 -0.13461 168 2S -0.00034 0.00006 0.16812 -0.00013 -0.43759 169 20 H 1S -0.00002 -0.00001 -0.00972 -0.00002 0.03511 170 2S -0.00014 0.00005 -0.29322 -0.00001 -0.15747 171 21 O 1S -0.00191 -0.00535 0.00952 -0.00390 0.00227 172 2S -0.44212 -0.05145 0.19715 0.11104 0.07770 173 2PX -0.30789 0.13667 0.02376 -0.20734 -0.15031 174 2PY -0.32012 0.01654 0.06103 0.30928 0.20279 175 2PZ 0.05514 -0.07106 -0.46978 0.37986 0.03975 176 3S 0.88653 -0.00024 -0.58103 -0.26789 -0.20463 177 3PX 0.66831 -0.27231 -0.06418 0.32844 0.23224 178 3PY 0.58560 0.03395 -0.10304 -0.54846 -0.38964 179 3PZ -0.03929 0.16011 0.83355 -0.60785 -0.11458 180 4XX -0.11431 -0.05882 0.12289 0.13080 0.03713 181 4YY -0.08809 -0.03555 -0.00976 -0.03482 -0.05762 182 4ZZ -0.20919 0.03545 0.07670 -0.00916 0.09913 183 4XY 0.01817 -0.00888 -0.06247 -0.04506 0.00818 184 4XZ -0.04243 -0.00811 0.00817 -0.08263 0.01766 185 4YZ -0.00299 -0.00093 0.05031 -0.02011 -0.00420 186 22 H 1S 0.15933 -0.05428 -0.01960 0.09802 0.02951 187 2S 0.08737 -0.33591 -0.17555 0.01468 0.05338 188 23 H 1S -0.15937 0.05429 -0.01953 -0.09804 0.02938 189 2S -0.08738 0.33592 -0.17540 -0.01461 0.05322 111 112 113 114 115 V V V V V Eigenvalues -- 1.17456 1.19810 1.21369 1.25607 1.30455 1 1 C 1S 0.00498 0.01159 -0.01645 0.02560 -0.00930 2 2S 0.06072 0.14077 -0.32227 0.44403 -0.41873 3 2PX 0.01491 0.05430 0.04108 0.10421 -0.17210 4 2PY 0.01839 -0.00896 0.03448 -0.09790 0.09361 5 2PZ -0.05491 0.03634 0.02038 0.04135 -0.08153 6 3S -0.50060 -0.29938 -0.11926 -0.61306 1.10172 7 3PX -0.18877 -0.06656 -0.93525 -0.62685 1.47125 8 3PY 0.29115 -0.14197 1.46188 0.41683 -0.36044 9 3PZ 0.09097 -0.03425 -0.50389 -0.33560 0.76034 10 4XX 0.08921 0.00302 -0.07249 0.03323 -0.03910 11 4YY 0.00018 0.02270 -0.01600 0.08116 -0.00824 12 4ZZ -0.08208 -0.00463 0.02754 -0.08132 0.01961 13 4XY -0.00850 0.07290 0.03843 -0.02548 -0.05771 14 4XZ -0.07754 0.03581 -0.02992 0.02146 -0.03415 15 4YZ 0.02512 -0.09621 0.01653 0.14034 -0.03481 16 2 C 1S -0.00499 0.01161 0.01644 0.02560 0.00929 17 2S -0.06093 0.14114 0.32216 0.44421 0.41851 18 2PX -0.01490 0.05429 -0.04110 0.10430 0.17204 19 2PY 0.01839 0.00900 0.03448 0.09792 0.09357 20 2PZ 0.05493 0.03629 -0.02042 0.04140 0.08150 21 3S 0.50140 -0.29957 0.11955 -0.61362 -1.10146 22 3PX 0.18916 -0.06581 0.93544 -0.62762 -1.47107 23 3PY 0.29104 0.14312 1.46159 -0.41701 -0.36012 24 3PZ -0.09077 -0.03375 0.50400 -0.33601 -0.76026 25 4XX -0.08922 0.00312 0.07249 0.03323 0.03906 26 4YY -0.00022 0.02272 0.01598 0.08117 0.00822 27 4ZZ 0.08212 -0.00469 -0.02753 -0.08132 -0.01958 28 4XY -0.00855 -0.07286 0.03850 0.02546 -0.05770 29 4XZ 0.07752 0.03582 0.02989 0.02147 0.03414 30 4YZ 0.02515 0.09621 0.01643 -0.14035 -0.03478 31 3 C 1S -0.00237 -0.00347 -0.01384 -0.01908 -0.01425 32 2S -0.05676 -0.12309 -0.43779 -0.30631 -0.11350 33 2PX -0.01227 -0.04357 0.13012 0.00843 -0.07766 34 2PY 0.04736 0.08835 0.18751 -0.02923 0.36893 35 2PZ 0.02888 -0.00379 0.08161 -0.03385 -0.04073 36 3S 0.11178 0.01489 0.72184 0.96166 2.49922 37 3PX 0.49769 0.11331 -0.58540 -0.26092 0.17167 38 3PY -0.34353 -0.45661 -1.81635 0.66873 -1.00119 39 3PZ -1.08492 -0.60304 -0.19170 0.74692 0.07501 40 4XX 0.07062 -0.01046 -0.00287 0.00803 0.05411 41 4YY -0.02759 -0.02329 -0.15359 0.01598 -0.08070 42 4ZZ -0.06089 0.00190 0.07842 -0.07209 0.05683 43 4XY -0.08552 0.03398 -0.03500 -0.00114 -0.01684 44 4XZ -0.07753 0.06739 -0.01866 0.07092 0.02274 45 4YZ 0.12102 -0.06516 -0.04172 0.01478 -0.06750 46 4 C 1S -0.02003 -0.04065 -0.02834 0.01584 0.02446 47 2S -0.21915 -0.81193 -0.42694 0.29845 0.41044 48 2PX 0.21299 -0.03068 0.02975 0.25102 -0.07991 49 2PY -0.00285 -0.05732 0.00642 0.03071 0.04146 50 2PZ -0.04791 0.05319 -0.09355 0.03030 -0.04767 51 3S 1.18755 1.79366 2.16602 -1.15132 -1.10614 52 3PX -1.50903 -0.02597 0.28651 -0.53917 0.18105 53 3PY -0.27745 -0.16627 1.12664 0.15595 0.51388 54 3PZ -0.02565 -0.37777 0.27025 0.37323 0.08516 55 4XX -0.02565 0.02372 -0.02772 -0.02297 0.03112 56 4YY -0.01083 -0.05240 0.00535 0.02704 0.02688 57 4ZZ 0.01362 -0.10947 -0.02145 0.02575 -0.01775 58 4XY -0.02137 -0.02239 0.03071 -0.12997 -0.01473 59 4XZ 0.14389 -0.04642 -0.00401 -0.08025 -0.03165 60 4YZ -0.03079 0.11124 0.06260 -0.07657 0.06581 61 5 C 1S 0.02002 -0.04064 0.02839 0.01584 -0.02446 62 2S 0.21901 -0.81171 0.42774 0.29830 -0.41036 63 2PX -0.21306 -0.03059 -0.02973 0.25104 0.07979 64 2PY -0.00284 0.05732 0.00636 -0.03072 0.04145 65 2PZ 0.04788 0.05326 0.09350 0.03031 0.04768 66 3S -1.18706 1.79239 -2.16794 -1.15092 1.10596 67 3PX 1.50910 -0.02697 -0.28634 -0.53906 -0.18072 68 3PY -0.27756 0.16750 1.12646 -0.15583 0.51386 69 3PZ 0.02544 -0.37803 -0.26979 0.37330 -0.08512 70 4XX 0.02565 0.02374 0.02772 -0.02296 -0.03112 71 4YY 0.01084 -0.05240 -0.00531 0.02700 -0.02689 72 4ZZ -0.01366 -0.10947 0.02154 0.02577 0.01777 73 4XY -0.02142 0.02241 0.03068 0.12997 -0.01478 74 4XZ -0.14388 -0.04636 0.00405 -0.08025 0.03168 75 4YZ -0.03084 -0.11116 0.06270 0.07658 0.06582 76 6 C 1S 0.00240 -0.00346 0.01384 -0.01908 0.01425 77 2S 0.05709 -0.12275 0.43783 -0.30630 0.11342 78 2PX 0.01220 -0.04370 -0.13008 0.00850 0.07769 79 2PY 0.04730 -0.08813 0.18761 0.02936 0.36892 80 2PZ -0.02887 -0.00386 -0.08161 -0.03383 0.04073 81 3S -0.11319 0.01429 -0.72163 0.96054 -2.49922 82 3PX -0.49734 0.11415 0.58519 -0.26120 -0.17175 83 3PY -0.34319 0.45493 -1.81688 -0.66903 -1.00103 84 3PZ 1.08500 -0.60337 0.19230 0.74709 -0.07507 85 4XX -0.07064 -0.01043 0.00288 0.00800 -0.05411 86 4YY 0.02759 -0.02318 0.15361 0.01601 0.08071 87 4ZZ 0.06095 0.00180 -0.07843 -0.07209 -0.05682 88 4XY -0.08551 -0.03399 -0.03497 0.00111 -0.01680 89 4XZ 0.07752 0.06737 0.01858 0.07092 -0.02280 90 4YZ 0.12105 0.06506 -0.04174 -0.01478 -0.06750 91 7 H 1S -0.08226 -0.09533 -0.42716 0.08165 -0.35233 92 2S -0.13560 -0.23873 -0.67510 0.05554 -0.67255 93 8 H 1S 0.03867 0.07511 0.46274 -0.12923 -0.24788 94 2S 0.02641 0.01546 0.65329 -0.23989 -0.49434 95 9 H 1S -0.03863 0.07470 -0.46281 -0.12908 0.24790 96 2S -0.02639 0.01490 -0.65332 -0.23964 0.49441 97 10 H 1S 0.08232 -0.09497 0.42722 0.08174 0.35226 98 2S 0.13559 -0.23804 0.67529 0.05575 0.67249 99 11 H 1S 0.42170 -0.12352 0.01408 0.04573 -0.16259 100 2S 0.44997 -0.24197 0.14633 -0.25233 -0.32806 101 12 H 1S -0.14608 -0.11411 0.16945 0.06637 -0.15931 102 2S -0.14086 -0.21519 0.15012 0.41088 -0.16178 103 13 H 1S -0.42170 -0.12333 -0.01393 0.04575 0.16259 104 2S -0.44996 -0.24183 -0.14609 -0.25222 0.32826 105 14 H 1S 0.14603 -0.11432 -0.16932 0.06647 0.15931 106 2S 0.14083 -0.21538 -0.14989 0.41097 0.16164 107 15 C 1S 0.01589 0.00731 -0.03882 -0.02476 0.02997 108 2S 0.08622 0.08598 -0.53239 -0.52022 0.52135 109 2PX -0.08481 0.05195 -0.01291 0.11812 -0.07367 110 2PY -0.01657 0.03206 -0.02153 0.05976 0.01934 111 2PZ -0.23910 0.18483 0.11418 0.01909 0.15203 112 3S -0.10179 0.02642 2.58096 1.06318 -0.96381 113 3PX 1.49551 0.18203 0.19786 -0.59808 0.59590 114 3PY 0.61284 0.05220 1.12225 -0.57344 0.14573 115 3PZ 1.39972 -0.20471 -0.16411 -0.38265 -0.74351 116 4XX -0.04285 0.01197 0.00175 -0.04678 0.09479 117 4YY 0.00870 -0.02469 -0.00285 0.01508 0.02456 118 4ZZ 0.10817 0.04222 -0.04531 -0.05687 -0.05436 119 4XY 0.02913 -0.17116 0.04559 -0.04304 0.02551 120 4XZ 0.04731 -0.05449 0.01087 0.00873 0.00393 121 4YZ -0.04159 0.00186 -0.02208 -0.01404 -0.02736 122 16 O 1S 0.00927 0.02309 -0.01099 0.00367 0.01064 123 2S 0.13643 0.31630 -0.25238 -0.02932 0.30753 124 2PX -0.13258 -0.22536 -0.03562 0.03123 -0.16548 125 2PY -0.07568 -0.02221 -0.12303 -0.22485 0.08250 126 2PZ -0.25699 0.15869 -0.00207 0.05283 -0.10741 127 3S -0.78820 -0.83205 0.40144 -0.22200 -0.44267 128 3PX 0.59360 0.35960 0.22872 -0.05812 0.24518 129 3PY 0.08697 -0.08162 0.15465 0.37535 -0.16950 130 3PZ 0.46967 -0.25844 0.17261 -0.21381 0.34275 131 4XX 0.09145 0.16881 -0.10541 0.01768 0.10637 132 4YY 0.03790 -0.05020 -0.11929 -0.10738 0.13129 133 4ZZ -0.01059 0.17094 0.00254 0.11042 0.01002 134 4XY 0.01275 0.04229 -0.01084 0.01633 -0.00902 135 4XZ -0.06021 0.05708 -0.05314 -0.01401 0.11554 136 4YZ -0.04345 0.08437 -0.00163 0.00772 -0.09369 137 17 C 1S -0.00001 -0.01387 0.00001 -0.05605 0.00002 138 2S -0.00008 -0.14543 0.00006 -0.93778 0.00027 139 2PX -0.00007 -0.24247 0.00011 0.19649 -0.00001 140 2PY 0.04417 -0.00001 0.00385 0.00000 -0.03449 141 2PZ -0.00003 -0.10928 0.00004 -0.06760 0.00002 142 3S 0.00034 0.81216 -0.00040 1.92466 -0.00078 143 3PX -0.00001 -0.08189 0.00001 -0.56894 0.00010 144 3PY 0.39525 0.00007 0.42031 0.00010 0.18901 145 3PZ 0.00019 0.23887 -0.00004 0.45170 -0.00004 146 4XX -0.00001 -0.06356 0.00003 -0.03817 0.00002 147 4YY 0.00003 0.12438 -0.00005 0.00053 -0.00003 148 4ZZ -0.00004 -0.10844 0.00004 -0.08935 0.00002 149 4XY -0.10312 0.00004 0.00854 -0.00001 -0.08898 150 4XZ -0.00005 -0.16346 0.00007 -0.11420 0.00002 151 4YZ 0.00571 -0.00002 -0.07962 0.00001 0.05010 152 18 C 1S -0.01589 0.00735 0.03881 -0.02477 -0.02996 153 2S -0.08596 0.08638 0.53230 -0.52041 -0.52119 154 2PX 0.08478 0.05194 0.01288 0.11814 0.07363 155 2PY -0.01662 -0.03208 -0.02146 -0.05976 0.01942 156 2PZ 0.23917 0.18459 -0.11437 0.01905 -0.15205 157 3S 0.10178 0.02413 -2.58092 1.06369 0.96378 158 3PX -1.49562 0.18252 -0.19803 -0.59851 -0.59562 159 3PY 0.61309 -0.05148 1.12235 0.57371 0.14561 160 3PZ -1.39959 -0.20395 0.16441 -0.38235 0.74374 161 4XX 0.04289 0.01194 -0.00173 -0.04679 -0.09474 162 4YY -0.00869 -0.02470 0.00286 0.01507 -0.02456 163 4ZZ -0.10816 0.04232 0.04526 -0.05686 0.05436 164 4XY 0.02922 0.17120 0.04545 0.04306 0.02545 165 4XZ -0.04735 -0.05446 -0.01083 0.00871 -0.00390 166 4YZ -0.04159 -0.00187 -0.02210 0.01404 -0.02738 167 19 H 1S -0.00004 -0.06546 0.00004 -0.24236 0.00008 168 2S -0.00014 -0.19677 0.00006 -0.60318 0.00017 169 20 H 1S 0.00004 0.17243 -0.00006 -0.10821 0.00005 170 2S -0.00011 -0.29021 0.00014 -0.00552 0.00008 171 21 O 1S -0.00926 0.02310 0.01097 0.00367 -0.01064 172 2S -0.13630 0.31650 0.25211 -0.02935 -0.30755 173 2PX 0.13242 -0.22538 0.03578 0.03133 0.16541 174 2PY -0.07566 0.02217 -0.12303 0.22485 0.08243 175 2PZ 0.25721 0.15861 0.00193 0.05294 0.10736 176 3S 0.78789 -0.83257 -0.40071 -0.22201 0.44287 177 3PX -0.59335 0.35966 -0.22893 -0.05832 -0.24491 178 3PY 0.08698 0.08163 0.15455 -0.37532 -0.16945 179 3PZ -0.47007 -0.25841 -0.17237 -0.21407 -0.34253 180 4XX -0.09137 0.16892 0.10525 0.01766 -0.10641 181 4YY -0.03793 -0.05011 0.11934 -0.10739 -0.13120 182 4ZZ 0.01068 0.17091 -0.00268 0.11042 -0.01011 183 4XY 0.01275 -0.04233 -0.01079 -0.01634 -0.00896 184 4XZ 0.06023 0.05706 0.05310 -0.01402 -0.11553 185 4YZ -0.04353 -0.08438 -0.00154 -0.00778 -0.09369 186 22 H 1S -0.32697 0.05705 0.12900 -0.22865 0.00264 187 2S -0.54159 -0.25598 0.23571 -0.35373 0.03281 188 23 H 1S 0.32703 0.05682 -0.12906 -0.22862 -0.00261 189 2S 0.54162 -0.25640 -0.23547 -0.35373 -0.03265 116 117 118 119 120 V V V V V Eigenvalues -- 1.33027 1.37332 1.39213 1.48496 1.48919 1 1 C 1S -0.00278 -0.01588 0.00309 0.01403 0.00836 2 2S -0.05533 -0.29079 0.08677 0.23261 0.17306 3 2PX -0.06058 -0.01377 0.05242 0.06955 0.09070 4 2PY 0.03372 0.01346 0.00897 -0.01446 -0.09296 5 2PZ -0.01711 -0.04450 -0.01280 -0.00059 -0.12393 6 3S -0.27130 0.53866 -0.12518 -1.01723 0.00870 7 3PX -0.01593 0.38942 0.00628 -0.58538 -0.49823 8 3PY -0.18536 0.48601 -0.03151 0.95107 0.54942 9 3PZ -0.06222 0.05654 0.02075 -0.26975 -0.23749 10 4XX 0.11385 -0.04494 -0.01346 -0.03229 -0.01608 11 4YY -0.00672 -0.01589 0.00008 -0.01093 0.04290 12 4ZZ -0.11182 0.03134 0.01544 0.05094 -0.03534 13 4XY -0.01447 -0.03350 0.12140 0.02225 0.18561 14 4XZ -0.09144 -0.02038 0.00001 0.08544 0.12347 15 4YZ -0.07028 0.00586 -0.17666 0.01885 -0.38005 16 2 C 1S -0.00278 0.01588 0.00308 -0.01404 0.00834 17 2S -0.05532 0.29086 0.08666 -0.23279 0.17267 18 2PX -0.06058 0.01379 0.05244 -0.06965 0.09060 19 2PY -0.03371 0.01345 -0.00897 -0.01455 0.09295 20 2PZ -0.01712 0.04451 -0.01279 0.00073 -0.12394 21 3S -0.27137 -0.53880 -0.12454 1.01727 0.01064 22 3PX -0.01594 -0.38935 0.00635 0.58601 -0.49720 23 3PY 0.18521 0.48611 0.03158 0.95152 -0.54783 24 3PZ -0.06221 -0.05652 0.02074 0.27004 -0.23702 25 4XX 0.11384 0.04494 -0.01346 0.03233 -0.01610 26 4YY -0.00673 0.01590 0.00009 0.01088 0.04293 27 4ZZ -0.11180 -0.03134 0.01542 -0.05092 -0.03536 28 4XY 0.01445 -0.03352 -0.12140 0.02247 -0.18559 29 4XZ -0.09142 0.02036 0.00000 -0.08559 0.12341 30 4YZ 0.07030 0.00588 0.17666 0.01841 0.38006 31 3 C 1S -0.02340 -0.01428 0.03467 -0.00861 -0.04607 32 2S -0.29988 -0.13331 0.64733 -0.12959 -0.60476 33 2PX 0.04876 0.00957 0.16792 0.11765 -0.00582 34 2PY -0.03301 0.12167 0.00826 -0.12070 -0.07931 35 2PZ 0.01160 0.08737 -0.00389 0.07896 -0.08653 36 3S 1.20657 0.87934 -1.62444 0.02483 2.08196 37 3PX -0.16380 0.08874 -0.34306 -0.34179 0.36956 38 3PY 0.07975 -0.87567 0.09027 0.20968 0.64532 39 3PZ 0.16328 -0.82844 -0.42562 -0.33043 0.90623 40 4XX -0.13190 0.07122 0.02911 -0.07288 -0.12535 41 4YY -0.01575 -0.08166 0.01031 0.00370 0.03173 42 4ZZ 0.11573 -0.00178 0.01698 0.03988 0.04488 43 4XY 0.09492 -0.00522 0.03798 0.12360 -0.12564 44 4XZ 0.03939 0.05564 0.04721 0.03105 -0.00643 45 4YZ -0.19707 0.04260 0.02775 -0.05199 -0.05836 46 4 C 1S 0.02614 0.00146 -0.02753 -0.00149 0.02375 47 2S 0.20609 0.05031 -0.24095 -0.09641 0.15024 48 2PX 0.03454 0.07916 0.09218 -0.01150 -0.01576 49 2PY 0.02536 0.01998 0.00385 -0.00960 -0.00434 50 2PZ -0.05258 -0.04302 -0.07027 0.01867 0.15395 51 3S -0.82664 0.36521 1.19241 0.29669 -1.45611 52 3PX -0.00368 -0.72504 -0.11191 0.22843 0.04721 53 3PY 0.23908 0.01674 -0.33220 -0.10063 0.41112 54 3PZ 0.19900 -0.11414 -0.22649 -0.03412 0.34621 55 4XX 0.11469 -0.00429 -0.04502 0.00585 -0.02567 56 4YY 0.03042 0.00597 -0.02926 -0.00583 0.01729 57 4ZZ -0.10873 0.01012 0.02050 0.00326 0.00902 58 4XY -0.02544 -0.00933 0.00982 0.01878 0.04811 59 4XZ -0.03699 0.05091 0.05061 -0.02379 0.06480 60 4YZ 0.18565 0.01581 0.02137 0.00990 -0.09196 61 5 C 1S 0.02614 -0.00146 -0.02754 0.00147 0.02376 62 2S 0.20606 -0.05030 -0.24098 0.09626 0.15047 63 2PX 0.03453 -0.07909 0.09223 0.01151 -0.01574 64 2PY -0.02536 0.01996 -0.00384 -0.00961 0.00432 65 2PZ -0.05258 0.04298 -0.07028 -0.01883 0.15393 66 3S -0.82656 -0.36495 1.19262 -0.29532 -1.45704 67 3PX -0.00363 0.72494 -0.11226 -0.22851 0.04701 68 3PY -0.23917 0.01676 0.33252 -0.10022 -0.41122 69 3PZ 0.19902 0.11410 -0.22656 0.03379 0.34629 70 4XX 0.11470 0.00428 -0.04503 -0.00580 -0.02568 71 4YY 0.03043 -0.00598 -0.02927 0.00581 0.01730 72 4ZZ -0.10875 -0.01011 0.02051 -0.00329 0.00902 73 4XY 0.02542 -0.00934 -0.00982 0.01886 -0.04810 74 4XZ -0.03702 -0.05088 0.05065 0.02369 0.06484 75 4YZ -0.18565 0.01580 -0.02133 0.00978 0.09196 76 6 C 1S -0.02341 0.01429 0.03468 0.00866 -0.04607 77 2S -0.29992 0.13355 0.64730 0.13018 -0.60461 78 2PX 0.04879 -0.00949 0.16790 -0.11769 -0.00595 79 2PY 0.03304 0.12165 -0.00819 -0.12077 0.07916 80 2PZ 0.01161 -0.08734 -0.00386 -0.07887 -0.08662 81 3S 1.20672 -0.88004 -1.62463 -0.02703 2.08237 82 3PX -0.16390 -0.08909 -0.34311 0.34147 0.36985 83 3PY -0.07977 -0.87572 -0.09045 0.21029 -0.64542 84 3PZ 0.16328 0.82832 -0.42600 0.32965 0.90676 85 4XX -0.13193 -0.07122 0.02918 0.07301 -0.12527 86 4YY -0.01577 0.08165 0.01033 -0.00375 0.03171 87 4ZZ 0.11576 0.00180 0.01689 -0.03992 0.04487 88 4XY -0.09493 -0.00521 -0.03798 0.12346 0.12582 89 4XZ 0.03941 -0.05563 0.04721 -0.03104 -0.00648 90 4YZ 0.19707 0.04259 -0.02783 -0.05203 0.05833 91 7 H 1S -0.12934 -0.22741 0.20392 0.00618 -0.11354 92 2S -0.05287 -0.33893 0.26299 0.14068 0.04809 93 8 H 1S -0.00280 0.06715 0.04553 0.17137 -0.21476 94 2S 0.04704 0.07148 0.02348 0.31081 -0.31058 95 9 H 1S -0.00278 -0.06712 0.04557 -0.17115 -0.21503 96 2S 0.04707 -0.07144 0.02353 -0.31049 -0.31109 97 10 H 1S -0.12937 0.22746 0.20399 -0.00605 -0.11352 98 2S -0.05285 0.33899 0.26311 -0.14073 0.04796 99 11 H 1S 0.17517 0.13035 -0.05736 0.00854 0.11184 100 2S 0.01122 0.15052 -0.21658 -0.00899 0.15198 101 12 H 1S 0.16515 -0.14261 -0.08980 0.04498 0.12154 102 2S 0.04847 -0.17054 -0.07625 0.12125 0.06189 103 13 H 1S 0.17517 -0.13035 -0.05724 -0.00864 0.11175 104 2S 0.01121 -0.15063 -0.21645 0.00883 0.15194 105 14 H 1S 0.16515 0.14260 -0.08980 -0.04509 0.12146 106 2S 0.04850 0.17058 -0.07630 -0.12128 0.06172 107 15 C 1S 0.00505 -0.00977 0.01207 -0.01561 0.01868 108 2S 0.06392 0.00789 0.22319 -0.30218 0.24434 109 2PX -0.04378 -0.03654 -0.08107 -0.03895 0.06969 110 2PY 0.02061 -0.00005 0.04578 0.02582 0.05147 111 2PZ -0.07392 -0.07998 0.03609 0.01893 0.07447 112 3S -0.32303 0.03515 -0.65891 1.07241 -0.90444 113 3PX 0.25748 -0.23783 -0.41549 0.78036 -0.37648 114 3PY 0.00891 1.77359 0.13948 0.09923 -0.07413 115 3PZ 0.00767 0.43470 -0.06930 -0.07809 -0.69511 116 4XX 0.15431 -0.16730 -0.13124 0.04145 0.02572 117 4YY -0.00822 0.02514 0.03510 -0.01332 0.08428 118 4ZZ -0.14865 0.10593 0.09765 -0.03697 -0.09199 119 4XY -0.10630 0.00798 -0.06095 -0.10851 0.08814 120 4XZ -0.13220 -0.03034 -0.05727 -0.04564 0.12949 121 4YZ 0.18983 -0.05547 -0.08917 -0.05213 0.06755 122 16 O 1S 0.00320 0.01822 0.00806 0.01345 -0.02291 123 2S -0.00606 0.25259 -0.02466 0.15276 -0.29518 124 2PX 0.15216 0.33605 0.36372 0.05185 -0.01979 125 2PY -0.02548 0.19484 0.09154 0.04171 -0.04689 126 2PZ -0.16701 0.26221 0.06042 -0.09289 0.08174 127 3S -0.14546 -0.80225 -0.34259 -0.70849 1.07913 128 3PX -0.32823 -1.14415 -1.13653 0.05968 -0.08733 129 3PY -0.00669 -0.79633 -0.49059 -0.08457 0.25346 130 3PZ 0.37966 -0.92916 -0.39688 0.43111 -0.21529 131 4XX -0.08751 0.06793 0.02643 0.18663 -0.10094 132 4YY -0.01774 0.17931 -0.05944 0.01720 -0.03800 133 4ZZ 0.11013 -0.03958 0.04400 -0.07898 -0.10441 134 4XY 0.08236 0.08027 0.10309 0.26987 -0.08026 135 4XZ 0.09748 -0.04239 -0.06774 0.04411 -0.02537 136 4YZ -0.11388 0.05734 0.02290 -0.21626 -0.02676 137 17 C 1S -0.00617 -0.00001 -0.05685 0.00001 -0.01387 138 2S -0.19042 -0.00017 -0.86702 0.00009 -0.07593 139 2PX 0.00939 0.00000 -0.00341 -0.00005 0.09828 140 2PY 0.00000 -0.24671 0.00005 0.04876 0.00001 141 2PZ 0.01148 -0.00001 -0.00963 0.00001 -0.00777 142 3S 0.35648 0.00065 3.33175 -0.00018 -0.09437 143 3PX 0.20270 0.00001 -0.06630 0.00021 -0.37253 144 3PY 0.00005 -1.43179 0.00033 0.07724 -0.00005 145 3PZ -0.33879 -0.00020 -0.51525 -0.00014 0.38759 146 4XX -0.13361 -0.00002 -0.08215 -0.00004 0.06420 147 4YY 0.03352 0.00000 0.07177 0.00001 -0.08691 148 4ZZ 0.07872 0.00002 0.01566 0.00004 -0.00571 149 4XY 0.00000 0.13362 -0.00006 -0.37388 -0.00020 150 4XZ -0.03278 0.00001 0.04697 -0.00006 0.05137 151 4YZ 0.00000 0.17701 0.00000 0.39179 0.00022 152 18 C 1S 0.00505 0.00977 0.01207 0.01559 0.01869 153 2S 0.06387 -0.00791 0.22315 0.30179 0.24461 154 2PX -0.04376 0.03651 -0.08102 0.03889 0.06973 155 2PY -0.02058 -0.00005 -0.04576 0.02587 -0.05148 156 2PZ -0.07390 0.07996 0.03599 -0.01901 0.07445 157 3S -0.32294 -0.03500 -0.65901 -1.07110 -0.90565 158 3PX 0.25744 0.23768 -0.41585 -0.77999 -0.37740 159 3PY -0.00899 1.77368 -0.13999 0.09925 0.07453 160 3PZ 0.00765 -0.43440 -0.06892 0.07884 -0.69519 161 4XX 0.15431 0.16724 -0.13133 -0.04147 0.02569 162 4YY -0.00819 -0.02513 0.03508 0.01325 0.08432 163 4ZZ -0.14870 -0.10590 0.09774 0.03704 -0.09198 164 4XY 0.10633 0.00802 0.06095 -0.10844 -0.08829 165 4XZ -0.13219 0.03031 -0.05729 0.04550 0.12953 166 4YZ -0.18981 -0.05542 0.08917 -0.05206 -0.06758 167 19 H 1S 0.09252 -0.00005 -0.28864 0.00007 -0.09432 168 2S -0.04156 -0.00005 -0.25221 0.00009 -0.15939 169 20 H 1S -0.06762 -0.00008 -0.35646 -0.00001 0.06271 170 2S -0.09500 -0.00011 -0.45920 -0.00009 0.22678 171 21 O 1S 0.00321 -0.01822 0.00806 -0.01343 -0.02293 172 2S -0.00606 -0.25256 -0.02460 -0.15244 -0.29543 173 2PX 0.15220 -0.33589 0.36385 -0.05189 -0.01986 174 2PY 0.02548 0.19486 -0.09165 0.04168 0.04696 175 2PZ -0.16698 -0.26218 0.06053 0.09280 0.08181 176 3S -0.14547 0.80196 -0.34274 0.70739 1.08013 177 3PX -0.32829 1.14371 -1.13701 -0.05940 -0.08733 178 3PY 0.00670 -0.79630 0.49099 -0.08436 -0.25366 179 3PZ 0.37961 0.92895 -0.39729 -0.43084 -0.21570 180 4XX -0.08751 -0.06790 0.02640 -0.18650 -0.10115 181 4YY -0.01776 -0.17935 -0.05937 -0.01714 -0.03807 182 4ZZ 0.11015 0.03963 0.04400 0.07904 -0.10432 183 4XY -0.08237 0.08021 -0.10307 0.26980 0.08056 184 4XZ 0.09748 0.04237 -0.06777 -0.04405 -0.02543 185 4YZ 0.11384 0.05730 -0.02297 -0.21630 0.02655 186 22 H 1S -0.00598 -0.18176 0.09551 0.07144 -0.03636 187 2S 0.14134 -0.44302 0.04667 0.17402 -0.13573 188 23 H 1S -0.00599 0.18178 0.09542 -0.07144 -0.03641 189 2S 0.14137 0.44306 0.04643 -0.17393 -0.13585 121 122 123 124 125 V V V V V Eigenvalues -- 1.53226 1.58341 1.60908 1.62601 1.63878 1 1 C 1S 0.00760 -0.00326 -0.01499 -0.01630 -0.00162 2 2S 0.30266 0.00530 -0.30461 -0.27013 -0.30669 3 2PX 0.16135 0.12658 -0.11943 -0.04253 -0.16438 4 2PY -0.06784 0.01386 -0.04113 -0.05694 0.11959 5 2PZ 0.08312 -0.03553 0.03007 -0.11741 -0.13259 6 3S 0.15408 0.25034 1.59907 1.73221 -0.56708 7 3PX -0.37114 0.24935 0.93691 1.02082 0.34937 8 3PY 0.49493 -0.02133 -0.81163 -1.14287 -0.85868 9 3PZ -0.07452 0.05769 0.36860 0.66746 0.24120 10 4XX -0.10771 -0.07651 0.06375 -0.24559 -0.07415 11 4YY 0.05962 -0.00564 0.01740 0.03286 -0.01276 12 4ZZ 0.02624 0.08317 -0.07895 0.22108 0.10216 13 4XY 0.01189 0.18213 0.02648 -0.01196 -0.06249 14 4XZ 0.09614 -0.09084 -0.09180 0.12657 0.03489 15 4YZ 0.16785 -0.17774 -0.06089 0.03757 -0.04576 16 2 C 1S 0.00761 -0.00324 0.01499 0.01630 -0.00160 17 2S 0.30267 0.00558 0.30481 0.27035 -0.30631 18 2PX 0.16134 0.12668 0.11946 0.04260 -0.16430 19 2PY 0.06783 -0.01390 -0.04107 -0.05682 -0.11964 20 2PZ 0.08310 -0.03555 -0.02997 0.11750 -0.13255 21 3S 0.15403 0.24886 -1.59883 -1.73168 -0.56932 22 3PX -0.37121 0.24833 -0.93746 -1.02134 0.34812 23 3PY -0.49476 0.02051 -0.81210 -1.14356 0.85742 24 3PZ -0.07455 0.05733 -0.36881 -0.66774 0.24057 25 4XX -0.10777 -0.07659 -0.06371 0.24568 -0.07403 26 4YY 0.05964 -0.00563 -0.01736 -0.03286 -0.01282 27 4ZZ 0.02628 0.08324 0.07886 -0.22118 0.10209 28 4XY -0.01188 -0.18212 0.02656 -0.01198 0.06250 29 4XZ 0.09618 -0.09075 0.09190 -0.12651 0.03489 30 4YZ -0.16787 0.17771 -0.06100 0.03753 0.04574 31 3 C 1S 0.02471 0.06360 0.00145 0.00176 -0.04116 32 2S 0.25467 0.69485 0.15174 0.22705 -0.45598 33 2PX -0.01891 -0.03966 -0.00426 -0.03423 0.06295 34 2PY -0.04134 0.00794 0.04032 0.05580 0.06716 35 2PZ 0.00806 -0.05237 0.03110 0.01241 -0.00150 36 3S -0.88989 -2.80506 0.55396 0.37599 1.77211 37 3PX 0.40104 -0.81521 -0.31616 0.00624 -0.28966 38 3PY 0.32268 -0.01155 0.35471 0.40594 -0.60053 39 3PZ -0.23942 0.61519 0.62066 0.07961 -0.06950 40 4XX 0.06020 -0.00945 0.10193 -0.22746 0.08615 41 4YY 0.03801 0.02286 0.00996 0.04333 -0.07239 42 4ZZ -0.07685 0.04006 -0.10019 0.19628 -0.03804 43 4XY -0.02752 0.15322 -0.16144 -0.04102 0.14650 44 4XZ -0.04490 0.14011 -0.15867 0.04948 0.13641 45 4YZ -0.00107 0.03073 0.18238 -0.27202 0.09694 46 4 C 1S -0.04694 -0.00586 0.05417 0.01959 0.01574 47 2S -0.68448 -0.01214 0.71246 0.29935 0.20872 48 2PX -0.07158 -0.05422 -0.00653 0.16897 -0.09845 49 2PY -0.11409 0.03511 -0.02257 0.05818 0.01260 50 2PZ 0.10854 -0.02155 -0.04625 -0.06459 0.03659 51 3S 1.48414 0.32808 -2.72185 -0.96568 -0.67146 52 3PX 0.11832 0.16457 0.45354 -1.03125 0.59325 53 3PY -0.16910 -0.16046 -0.59303 -0.19903 0.24917 54 3PZ -0.36333 -0.10105 0.21685 0.30236 0.04556 55 4XX -0.00007 -0.04125 -0.01388 0.02100 -0.09337 56 4YY -0.04122 -0.05748 -0.02043 0.03267 -0.01760 57 4ZZ -0.02389 0.10941 0.06395 -0.05130 0.11843 58 4XY -0.02704 -0.12234 0.06130 0.04330 -0.34872 59 4XZ -0.03874 -0.19314 0.06705 0.14505 -0.25439 60 4YZ -0.08955 -0.00380 -0.12641 0.10917 -0.08584 61 5 C 1S -0.04692 -0.00590 -0.05418 -0.01961 0.01569 62 2S -0.68430 -0.01263 -0.71261 -0.29973 0.20816 63 2PX -0.07155 -0.05426 0.00661 -0.16895 -0.09855 64 2PY 0.11408 -0.03511 -0.02250 0.05825 -0.01257 65 2PZ 0.10852 -0.02152 0.04623 0.06465 0.03664 66 3S 1.48349 0.32994 2.72207 0.96631 -0.66933 67 3PX 0.11834 0.16451 -0.45414 1.03097 0.59356 68 3PY 0.16921 0.16003 -0.59299 -0.19902 -0.24974 69 3PZ -0.36322 -0.10115 -0.21683 -0.30250 0.04525 70 4XX -0.00006 -0.04121 0.01397 -0.02092 -0.09329 71 4YY -0.04123 -0.05749 0.02052 -0.03265 -0.01769 72 4ZZ -0.02388 0.10937 -0.06416 0.05119 0.11842 73 4XY 0.02702 0.12239 0.06093 0.04315 0.34882 74 4XZ -0.03872 -0.19321 -0.06670 -0.14494 -0.25450 75 4YZ 0.08953 0.00372 -0.12641 0.10910 0.08582 76 6 C 1S 0.02471 0.06360 -0.00148 -0.00175 -0.04116 77 2S 0.25477 0.69471 -0.15204 -0.22685 -0.45617 78 2PX -0.01891 -0.03968 0.00421 0.03420 0.06294 79 2PY 0.04134 -0.00788 0.04039 0.05586 -0.06712 80 2PZ 0.00810 -0.05236 -0.03104 -0.01242 -0.00152 81 3S -0.89007 -2.80623 -0.55260 -0.37670 1.77155 82 3PX 0.40101 -0.81535 0.31727 -0.00577 -0.28927 83 3PY -0.32275 0.01191 0.35436 0.40536 0.60108 84 3PZ -0.23924 0.61498 -0.62124 -0.07953 -0.06987 85 4XX 0.06012 -0.00957 -0.10196 0.22733 0.08622 86 4YY 0.03803 0.02291 -0.00994 -0.04320 -0.07241 87 4ZZ -0.07679 0.04013 0.10018 -0.19628 -0.03810 88 4XY 0.02751 -0.15336 -0.16126 -0.04085 -0.14668 89 4XZ -0.04490 0.14020 0.15842 -0.04959 0.13646 90 4YZ 0.00116 -0.03060 0.18247 -0.27189 -0.09698 91 7 H 1S 0.17021 0.31245 0.03040 0.03908 -0.29843 92 2S 0.20355 0.18787 0.08520 0.09348 -0.36732 93 8 H 1S -0.06373 0.14098 -0.15171 -0.25490 0.18345 94 2S -0.26646 0.06046 -0.33440 -0.47387 0.40254 95 9 H 1S -0.06376 0.14116 0.15146 0.25464 0.18371 96 2S -0.26649 0.06082 0.33408 0.47347 0.40306 97 10 H 1S 0.17023 0.31242 -0.03050 -0.03891 -0.29844 98 2S 0.20358 0.18777 -0.08512 -0.09321 -0.36744 99 11 H 1S -0.18404 -0.08121 -0.31452 -0.00170 0.17574 100 2S -0.03809 0.00560 -0.23732 0.32741 0.32399 101 12 H 1S -0.16280 -0.03235 -0.12793 -0.25774 -0.04837 102 2S -0.27075 -0.05542 -0.01263 -0.30348 -0.12049 103 13 H 1S -0.18411 -0.08099 0.31446 0.00158 0.17593 104 2S -0.03811 0.00570 0.23713 -0.32757 0.32392 105 14 H 1S -0.16287 -0.03222 0.12799 0.25772 -0.04814 106 2S -0.27078 -0.05535 0.01275 0.30350 -0.12033 107 15 C 1S 0.02076 -0.06962 -0.03422 -0.00416 0.03865 108 2S 0.36740 -0.82413 -0.34211 0.00621 0.65864 109 2PX 0.05865 -0.03047 0.03559 -0.02844 -0.08021 110 2PY 0.06498 -0.04435 0.05974 0.01656 0.08693 111 2PZ 0.19249 0.02972 0.07177 -0.12010 0.10673 112 3S -0.92304 3.39438 0.86477 -0.52561 -1.51678 113 3PX -0.57361 -0.07084 -1.06329 -0.10778 -0.00903 114 3PY 0.02856 -0.97043 0.25882 -0.26689 0.25146 115 3PZ -0.73450 0.37283 -0.91516 0.51910 -0.23945 116 4XX 0.13710 0.07059 -0.07343 -0.03171 0.00300 117 4YY 0.06403 -0.05964 0.04472 -0.00368 0.04992 118 4ZZ -0.20031 -0.05329 -0.03279 0.01686 -0.03256 119 4XY 0.10158 0.00785 0.15135 -0.04612 0.04830 120 4XZ -0.04956 0.04664 -0.00256 0.02555 0.00360 121 4YZ 0.17293 -0.02575 -0.14555 0.02298 -0.04030 122 16 O 1S -0.01487 0.01752 -0.02813 -0.01575 -0.01716 123 2S -0.12411 0.20443 -0.51886 -0.41441 -0.17419 124 2PX 0.05358 -0.08228 0.09682 0.07638 0.02707 125 2PY 0.06390 -0.08188 -0.06728 -0.10006 0.01905 126 2PZ 0.05790 -0.15328 0.01254 -0.06795 0.08586 127 3S 0.57184 -0.82479 1.48233 0.85861 0.67616 128 3PX -0.52590 0.73370 -0.50002 -0.05993 -0.31531 129 3PY -0.17927 0.30948 0.18904 0.33775 -0.02412 130 3PZ -0.17595 0.64747 -0.08109 0.07862 -0.28278 131 4XX -0.24630 0.03533 -0.15759 -0.03358 -0.08396 132 4YY 0.09720 0.17046 -0.13352 -0.19448 -0.06566 133 4ZZ 0.01039 -0.04097 -0.07027 -0.03912 -0.01206 134 4XY -0.00897 -0.03822 0.11231 0.05042 0.01233 135 4XZ 0.16687 0.10251 -0.14163 -0.17231 -0.01810 136 4YZ -0.16582 -0.03816 -0.17173 0.01320 -0.04719 137 17 C 1S -0.02897 0.03342 -0.00001 0.00000 -0.01572 138 2S -0.18934 0.30291 -0.00001 0.00005 -0.11520 139 2PX -0.04588 -0.00918 -0.00001 -0.00002 0.00609 140 2PY -0.00003 -0.00001 0.00310 0.10641 0.00003 141 2PZ 0.05516 0.13293 -0.00005 0.00002 -0.02864 142 3S 1.03005 -1.62968 0.00025 -0.00010 0.53430 143 3PX -0.21108 0.39454 -0.00006 0.00002 -0.17366 144 3PY -0.00004 0.00001 0.02001 0.23094 0.00004 145 3PZ -0.32890 -0.30385 0.00012 -0.00005 0.24582 146 4XX -0.09640 0.01872 0.00000 0.00000 -0.02942 147 4YY -0.02137 -0.06834 0.00001 0.00000 -0.00994 148 4ZZ 0.08262 0.02543 0.00000 -0.00001 0.03823 149 4XY -0.00001 -0.00004 -0.08596 0.00736 -0.00002 150 4XZ 0.17785 0.08149 -0.00005 0.00004 -0.00663 151 4YZ 0.00001 0.00003 0.09748 -0.05288 0.00002 152 18 C 1S 0.02076 -0.06959 0.03426 0.00415 0.03868 153 2S 0.36742 -0.82387 0.34247 -0.00636 0.65884 154 2PX 0.05865 -0.03050 -0.03548 0.02848 -0.08021 155 2PY -0.06501 0.04442 0.05971 0.01660 -0.08690 156 2PZ 0.19244 0.02967 -0.07188 0.12012 0.10674 157 3S -0.92320 3.39437 -0.86703 0.52592 -1.51717 158 3PX -0.57375 -0.07022 1.06338 0.10780 -0.00829 159 3PY -0.02822 0.97092 0.25801 -0.26674 -0.25145 160 3PZ -0.73436 0.37403 0.91502 -0.51938 -0.23927 161 4XX 0.13710 0.07069 0.07343 0.03170 0.00307 162 4YY 0.06406 -0.05969 -0.04478 0.00376 0.04988 163 4ZZ -0.20036 -0.05328 0.03289 -0.01694 -0.03254 164 4XY -0.10155 -0.00771 0.15137 -0.04616 -0.04823 165 4XZ -0.04957 0.04661 0.00250 -0.02549 0.00357 166 4YZ -0.17291 0.02562 -0.14555 0.02289 0.04022 167 19 H 1S -0.15070 0.23726 -0.00005 0.00002 -0.12983 168 2S 0.06836 0.37837 -0.00007 0.00006 -0.24202 169 20 H 1S 0.00797 0.09713 -0.00002 0.00003 0.00855 170 2S -0.08995 -0.00308 0.00001 -0.00002 0.03457 171 21 O 1S -0.01488 0.01754 0.02812 0.01575 -0.01713 172 2S -0.12422 0.20491 0.51868 0.41454 -0.17361 173 2PX 0.05358 -0.08238 -0.09677 -0.07645 0.02694 174 2PY -0.06387 0.08183 -0.06732 -0.10007 -0.01916 175 2PZ 0.05788 -0.15328 -0.01244 0.06791 0.08590 176 3S 0.57212 -0.82620 -1.48165 -0.85888 0.67477 177 3PX -0.52585 0.73422 0.49963 0.06010 -0.31492 178 3PY 0.17916 -0.30941 0.18914 0.33778 0.02446 179 3PZ -0.17590 0.64751 0.08072 -0.07847 -0.28278 180 4XX -0.24631 0.03546 0.15760 0.03361 -0.08384 181 4YY 0.09710 0.17057 0.13340 0.19458 -0.06548 182 4ZZ 0.01043 -0.04087 0.07027 0.03909 -0.01197 183 4XY 0.00897 0.03830 0.11228 0.05043 -0.01222 184 4XZ 0.16684 0.10267 0.14152 0.17237 -0.01789 185 4YZ 0.16581 0.03804 -0.17177 0.01322 0.04708 186 22 H 1S 0.01412 -0.33238 0.19142 -0.10115 0.19569 187 2S -0.21594 -0.34739 0.33027 -0.22667 0.12351 188 23 H 1S 0.01410 -0.33254 -0.19125 0.10105 0.19563 189 2S -0.21599 -0.34770 -0.33002 0.22650 0.12344 126 127 128 129 130 V V V V V Eigenvalues -- 1.67124 1.69911 1.71230 1.74339 1.76597 1 1 C 1S -0.00259 -0.00022 0.00301 0.00002 -0.00163 2 2S -0.14294 -0.02597 0.18658 0.01338 -0.20613 3 2PX -0.12311 -0.04905 0.07493 0.04263 -0.01669 4 2PY -0.07939 -0.03824 0.06463 0.06478 0.00570 5 2PZ -0.02163 0.03729 0.09833 0.01544 -0.03435 6 3S 0.24025 0.11220 -0.20992 -0.51398 0.08237 7 3PX -0.08728 -0.00983 0.02944 -0.36691 0.39954 8 3PY 0.32725 0.20390 -0.19047 0.43451 -0.38578 9 3PZ -0.09876 -0.16104 -0.13309 -0.09962 0.23676 10 4XX 0.14481 0.29515 0.08316 -0.05829 -0.02416 11 4YY -0.06794 -0.01923 0.06284 -0.04238 -0.04985 12 4ZZ -0.04610 -0.27072 -0.15554 0.08812 0.08378 13 4XY -0.11440 0.00453 -0.02282 -0.03932 0.16947 14 4XZ 0.09974 -0.15422 -0.30408 0.03209 0.02221 15 4YZ 0.05311 -0.00609 -0.00923 -0.05208 0.00275 16 2 C 1S -0.00259 -0.00022 0.00301 -0.00002 -0.00163 17 2S -0.14300 -0.02585 0.18659 -0.01341 -0.20611 18 2PX -0.12310 -0.04903 0.07491 -0.04263 -0.01667 19 2PY 0.07942 0.03825 -0.06462 0.06480 -0.00569 20 2PZ -0.02169 0.03731 0.09831 -0.01548 -0.03433 21 3S 0.24072 0.11165 -0.20984 0.51405 0.08246 22 3PX -0.08707 -0.01004 0.02953 0.36691 0.39966 23 3PY -0.32689 -0.20417 0.19059 0.43438 0.38570 24 3PZ -0.09857 -0.16112 -0.13306 0.09969 0.23683 25 4XX 0.14473 0.29514 0.08319 0.05823 -0.02418 26 4YY -0.06796 -0.01923 0.06284 0.04238 -0.04981 27 4ZZ -0.04600 -0.27071 -0.15558 -0.08806 0.08376 28 4XY 0.11437 -0.00457 0.02282 -0.03930 -0.16947 29 4XZ 0.09984 -0.15421 -0.30407 -0.03198 0.02215 30 4YZ -0.05315 0.00612 0.00925 -0.05204 -0.00276 31 3 C 1S -0.00827 0.01206 -0.01329 -0.00959 -0.02220 32 2S 0.03674 0.11210 -0.12196 -0.08957 -0.07798 33 2PX 0.12344 -0.04273 -0.06753 0.00281 0.05270 34 2PY -0.04256 -0.06162 0.08001 0.01841 0.15383 35 2PZ -0.04476 0.13143 -0.10658 0.06502 0.18202 36 3S 0.15709 -0.51309 0.61553 0.22061 0.62435 37 3PX -0.11413 -0.16687 0.18693 -0.04906 0.07760 38 3PY 0.46813 0.40005 -0.44532 -0.33121 -0.95887 39 3PZ -0.04073 0.05223 0.32781 0.49320 -0.05287 40 4XX -0.15883 -0.00449 -0.11656 0.10107 0.12887 41 4YY 0.09014 0.04608 -0.05688 0.01553 -0.05562 42 4ZZ 0.06135 -0.03595 0.17319 -0.11682 -0.10526 43 4XY -0.17756 0.10331 0.07796 0.09549 -0.02908 44 4XZ 0.04517 0.02966 -0.03251 0.19326 -0.00869 45 4YZ -0.07851 -0.28601 0.10793 0.13608 -0.12072 46 4 C 1S 0.00379 -0.01307 0.00701 0.05472 0.02621 47 2S -0.08077 -0.30652 -0.09095 0.64817 0.36110 48 2PX -0.00006 0.01944 0.05474 0.05432 0.01054 49 2PY 0.00528 -0.16765 0.04521 -0.05862 -0.11581 50 2PZ 0.03496 0.05521 0.19595 -0.04856 -0.13378 51 3S 0.02290 0.34977 -0.31366 -2.31209 -0.75722 52 3PX 0.12438 0.03097 -0.20981 -0.55645 -0.10797 53 3PY -0.07924 0.12768 0.22494 -0.30740 0.40117 54 3PZ -0.01440 -0.08837 -0.15723 0.30517 0.22717 55 4XX 0.01880 0.03297 -0.09752 -0.01723 -0.14474 56 4YY 0.05090 0.10633 -0.16806 -0.02949 0.26064 57 4ZZ -0.06273 -0.12323 0.28311 0.07832 -0.10046 58 4XY -0.15490 -0.06368 0.05913 -0.05690 0.04527 59 4XZ -0.12682 -0.04684 0.07056 -0.02191 0.04540 60 4YZ 0.13712 -0.20143 -0.18239 -0.11560 -0.33046 61 5 C 1S 0.00379 -0.01305 0.00698 -0.05473 0.02621 62 2S -0.08070 -0.30636 -0.09134 -0.64816 0.36099 63 2PX 0.00000 0.01944 0.05471 -0.05435 0.01054 64 2PY -0.00530 0.16765 -0.04526 -0.05854 0.11581 65 2PZ 0.03494 0.05520 0.19600 0.04847 -0.13374 66 3S 0.02268 0.34925 -0.31235 2.31220 -0.75697 67 3PX 0.12386 0.03130 -0.20964 0.55646 -0.10791 68 3PY 0.07936 -0.12758 -0.22513 -0.30743 -0.40127 69 3PZ -0.01429 -0.08836 -0.15746 -0.30511 0.22707 70 4XX 0.01887 0.03296 -0.09754 0.01724 -0.14477 71 4YY 0.05090 0.10629 -0.16805 0.02967 0.26062 72 4ZZ -0.06280 -0.12318 0.28311 -0.07850 -0.10040 73 4XY 0.15489 0.06367 -0.05916 -0.05686 -0.04520 74 4XZ -0.12680 -0.04681 0.07057 0.02183 0.04542 75 4YZ -0.13716 0.20147 0.18230 -0.11560 0.33048 76 6 C 1S -0.00827 0.01206 -0.01329 0.00959 -0.02221 77 2S 0.03670 0.11226 -0.12193 0.08967 -0.07799 78 2PX 0.12336 -0.04266 -0.06754 -0.00283 0.05275 79 2PY 0.04257 0.06158 -0.08000 0.01843 -0.15386 80 2PZ -0.04470 0.13144 -0.10662 -0.06491 0.18196 81 3S 0.15718 -0.51349 0.61545 -0.22072 0.62465 82 3PX -0.11409 -0.16721 0.18707 0.04904 0.07763 83 3PY -0.46838 -0.39990 0.44521 -0.33136 0.95892 84 3PZ -0.04093 0.05242 0.32757 -0.49341 -0.05282 85 4XX -0.15888 -0.00455 -0.11665 -0.10102 0.12887 86 4YY 0.09014 0.04607 -0.05686 -0.01554 -0.05564 87 4ZZ 0.06144 -0.03592 0.17326 0.11674 -0.10525 88 4XY 0.17749 -0.10326 -0.07792 0.09548 0.02917 89 4XZ 0.04519 0.02970 -0.03259 -0.19326 -0.00865 90 4YZ 0.07869 0.28598 -0.10790 0.13620 0.12066 91 7 H 1S 0.04234 0.11355 -0.11603 -0.13055 -0.21776 92 2S 0.16600 0.19417 -0.22050 -0.13705 -0.44689 93 8 H 1S -0.22214 -0.08277 0.09513 0.10576 0.24475 94 2S -0.13436 -0.08362 0.06483 0.18234 0.19067 95 9 H 1S -0.22221 -0.08277 0.09510 -0.10583 0.24473 96 2S -0.13449 -0.08355 0.06478 -0.18237 0.19066 97 10 H 1S 0.04239 0.11354 -0.11597 0.13060 -0.21780 98 2S 0.16606 0.19413 -0.22045 0.13712 -0.44691 99 11 H 1S 0.06198 -0.07443 -0.01880 -0.05629 0.06153 100 2S 0.01041 -0.00773 0.01444 0.03056 0.03973 101 12 H 1S -0.04454 -0.12056 0.02781 -0.27027 0.08753 102 2S -0.01639 0.02278 0.21447 -0.35546 0.16225 103 13 H 1S 0.06205 -0.07454 -0.01874 0.05628 0.06152 104 2S 0.01056 -0.00783 0.01444 -0.03056 0.03971 105 14 H 1S -0.04462 -0.12056 0.02794 0.27027 0.08757 106 2S -0.01655 0.02284 0.21461 0.35540 0.16225 107 15 C 1S 0.00530 -0.00114 0.00755 -0.04802 0.00317 108 2S 0.06490 0.24231 0.05979 -0.47002 -0.16535 109 2PX -0.08533 -0.06086 -0.07165 0.02780 0.02196 110 2PY -0.11541 0.19584 -0.07785 0.08822 -0.09222 111 2PZ 0.09423 0.05839 -0.00033 -0.00114 -0.09662 112 3S 0.04639 0.16835 -0.36253 2.22776 0.06591 113 3PX 0.50489 0.06139 -0.01543 -0.08578 0.16281 114 3PY 0.02603 -0.55669 0.37071 0.36721 0.41300 115 3PZ -0.21320 -0.09308 -0.06723 -0.02583 0.38675 116 4XX -0.09935 0.02095 -0.04907 -0.13418 0.04910 117 4YY 0.20065 -0.07634 0.09215 0.01838 -0.03683 118 4ZZ -0.10167 0.02867 -0.05834 0.09301 0.00039 119 4XY 0.05264 0.20910 0.20591 -0.22673 -0.07542 120 4XZ 0.21521 -0.00566 0.03267 0.01602 -0.07991 121 4YZ 0.03395 -0.24466 0.17338 -0.19086 0.10051 122 16 O 1S 0.03832 -0.00971 0.00838 -0.00467 0.03454 123 2S 0.54753 -0.07678 0.24554 0.07915 0.50364 124 2PX 0.04165 -0.03038 -0.02664 -0.06290 0.00917 125 2PY 0.07907 -0.02553 0.06946 0.08953 0.04052 126 2PZ -0.05513 -0.01548 0.00618 -0.09176 -0.01256 127 3S -1.84708 0.29726 -0.60184 -0.16184 -1.70293 128 3PX -0.14652 0.13004 -0.26978 0.46569 -0.11240 129 3PY -0.61496 0.24509 -0.37451 -0.00240 -0.58705 130 3PZ 0.05429 0.06859 -0.20993 0.31384 -0.10869 131 4XX 0.25012 0.02971 0.05032 0.15962 0.09602 132 4YY 0.23717 -0.01374 0.02114 -0.28696 0.18163 133 4ZZ -0.10078 -0.08585 0.07439 0.13296 0.06110 134 4XY -0.01737 0.00030 0.04486 0.08865 -0.04236 135 4XZ 0.06043 -0.08260 0.06157 0.07840 0.15962 136 4YZ 0.12533 -0.05466 0.10386 0.15919 0.08456 137 17 C 1S -0.03254 0.00047 -0.01605 0.00000 -0.02708 138 2S -0.44323 0.11724 -0.17636 0.00002 -0.49542 139 2PX -0.05826 -0.03804 -0.08660 -0.00001 0.00908 140 2PY 0.00000 -0.00003 0.00004 0.13613 0.00000 141 2PZ -0.03712 0.02685 -0.08864 0.00001 -0.08078 142 3S 2.19308 -0.52678 1.29750 -0.00001 2.15640 143 3PX -0.26480 0.07430 -0.01172 0.00002 -0.27012 144 3PY 0.00002 -0.00009 0.00011 0.44776 0.00000 145 3PZ -0.52830 0.25005 -0.18221 0.00001 -0.48510 146 4XX 0.01927 -0.02648 -0.10739 0.00001 0.05991 147 4YY 0.07294 -0.05299 0.22701 0.00000 0.13968 148 4ZZ -0.09971 0.06124 -0.12578 -0.00001 -0.15432 149 4XY -0.00002 0.00001 0.00002 0.07010 0.00000 150 4XZ 0.12484 -0.02131 -0.10835 0.00001 0.04441 151 4YZ 0.00003 0.00000 -0.00002 -0.23141 0.00003 152 18 C 1S 0.00531 -0.00116 0.00757 0.04801 0.00315 153 2S 0.06481 0.24234 0.05998 0.47001 -0.16542 154 2PX -0.08527 -0.06091 -0.07166 -0.02773 0.02192 155 2PY 0.11541 -0.19585 0.07788 0.08813 0.09220 156 2PZ 0.09415 0.05841 -0.00033 0.00116 -0.09656 157 3S 0.04625 0.16870 -0.36340 -2.22771 0.06649 158 3PX 0.50505 0.06130 -0.01516 0.08578 0.16310 159 3PY -0.02592 0.55692 -0.37065 0.36738 -0.41327 160 3PZ -0.21248 -0.09308 -0.06722 0.02586 0.38626 161 4XX -0.09928 0.02091 -0.04901 0.13424 0.04903 162 4YY 0.20064 -0.07639 0.09219 -0.01846 -0.03678 163 4ZZ -0.10168 0.02871 -0.05840 -0.09301 0.00038 164 4XY -0.05260 -0.20900 -0.20598 -0.22672 0.07543 165 4XZ 0.21513 -0.00562 0.03267 -0.01606 -0.07980 166 4YZ -0.03396 0.24467 -0.17346 -0.19074 -0.10044 167 19 H 1S -0.06459 -0.03959 0.00434 -0.00001 0.01641 168 2S -0.13036 -0.06194 -0.16053 0.00002 -0.21074 169 20 H 1S -0.18036 0.09088 -0.09765 -0.00001 -0.25806 170 2S -0.27349 0.04208 -0.20190 -0.00001 -0.20706 171 21 O 1S 0.03833 -0.00971 0.00839 0.00467 0.03454 172 2S 0.54760 -0.07689 0.24562 -0.07917 0.50370 173 2PX 0.04164 -0.03035 -0.02661 0.06294 0.00917 174 2PY -0.07906 0.02552 -0.06944 0.08952 -0.04053 175 2PZ -0.05514 -0.01550 0.00621 0.09178 -0.01260 176 3S -1.84738 0.29749 -0.60211 0.16181 -1.70312 177 3PX -0.14635 0.13006 -0.26989 -0.46570 -0.11233 178 3PY 0.61495 -0.24518 0.37460 -0.00236 0.58711 179 3PZ 0.05435 0.06867 -0.20999 -0.31382 -0.10848 180 4XX 0.25013 0.02976 0.05033 -0.15959 0.09611 181 4YY 0.23719 -0.01387 0.02130 0.28694 0.18164 182 4ZZ -0.10077 -0.08584 0.07431 -0.13296 0.06105 183 4XY 0.01736 -0.00033 -0.04481 0.08870 0.04236 184 4XZ 0.06043 -0.08260 0.06154 -0.07840 0.15963 185 4YZ -0.12532 0.05463 -0.10385 0.15927 -0.08460 186 22 H 1S -0.00634 0.02779 0.01483 0.21190 0.05273 187 2S -0.13142 -0.12177 0.06273 0.17199 0.17949 188 23 H 1S -0.00649 0.02785 0.01475 -0.21189 0.05286 189 2S -0.13164 -0.12168 0.06263 -0.17205 0.17968 131 132 133 134 135 V V V V V Eigenvalues -- 1.77153 1.78108 1.83562 1.83733 1.87129 1 1 C 1S 0.00422 -0.00759 0.00568 0.04938 -0.00914 2 2S 0.26198 -0.28225 0.16939 0.47914 -0.01154 3 2PX 0.05924 -0.05834 0.03070 0.02653 0.02386 4 2PY 0.02794 0.04699 0.03918 0.14388 0.03827 5 2PZ -0.02656 -0.03438 0.01237 -0.01712 0.06261 6 3S -0.23283 0.51967 -0.14228 -3.75969 -0.00497 7 3PX -0.45206 0.08785 -0.25931 -2.17701 -0.06424 8 3PY 0.19212 -0.33689 0.04339 1.73944 -0.05298 9 3PZ -0.09994 -0.04143 -0.13963 -0.93331 -0.10120 10 4XX -0.23510 0.00889 -0.07636 0.06261 -0.08486 11 4YY 0.06262 -0.03537 0.08562 -0.08746 0.09049 12 4ZZ 0.17574 0.02409 -0.00709 -0.02460 -0.06979 13 4XY -0.20368 -0.04593 -0.18552 0.00926 -0.03958 14 4XZ 0.07008 -0.00733 -0.16495 0.29562 -0.08351 15 4YZ -0.13169 -0.04603 -0.15068 0.00891 0.08956 16 2 C 1S 0.00425 0.00758 0.00532 -0.04942 -0.00913 17 2S 0.26293 0.28140 0.16593 -0.48025 -0.01147 18 2PX 0.05943 0.05813 0.03049 -0.02671 0.02388 19 2PY -0.02782 0.04710 -0.03818 0.14417 -0.03832 20 2PZ -0.02643 0.03445 0.01248 0.01706 0.06263 21 3S -0.23530 -0.51895 -0.11583 3.76053 -0.00515 22 3PX -0.45275 -0.08650 -0.24396 2.17888 -0.06439 23 3PY -0.19362 -0.33637 -0.03114 1.73935 0.05295 24 3PZ -0.10003 0.04172 -0.13306 0.93432 -0.10128 25 4XX -0.23505 -0.00813 -0.07676 -0.06209 -0.08481 26 4YY 0.06267 0.03516 0.08616 0.08684 0.09048 27 4ZZ 0.17565 -0.02463 -0.00689 0.02468 -0.06983 28 4XY 0.20360 -0.04659 0.18565 0.00802 0.03962 29 4XZ 0.07009 0.00713 -0.16703 -0.29445 -0.08350 30 4YZ 0.13153 -0.04644 0.15074 0.00785 -0.08951 31 3 C 1S -0.00693 0.01889 -0.03009 0.01368 -0.02122 32 2S -0.09715 0.01745 -0.04392 0.17345 -0.25958 33 2PX -0.21000 -0.17155 -0.19827 0.07731 -0.00386 34 2PY -0.03811 -0.02211 0.08649 0.12632 0.00620 35 2PZ 0.00336 0.08224 -0.05987 0.03837 -0.08518 36 3S 0.43419 -0.61021 0.65559 -1.13061 0.96772 37 3PX 0.22931 0.47241 0.31210 0.19402 0.26613 38 3PY 0.42837 -0.24105 -0.01489 -1.07139 0.13968 39 3PZ -0.01581 -0.09590 0.14475 0.59308 0.04645 40 4XX -0.03073 0.18155 -0.01695 -0.07493 -0.10671 41 4YY 0.03077 0.01747 0.05512 -0.10822 0.00748 42 4ZZ 0.02204 -0.17365 -0.05845 0.19483 0.10581 43 4XY 0.13238 0.24840 0.10730 0.28167 0.06798 44 4XZ -0.19874 0.06235 -0.14343 -0.04792 0.03437 45 4YZ -0.05941 -0.05964 0.04450 0.16044 -0.02568 46 4 C 1S 0.00523 -0.02530 0.00853 0.08450 0.00084 47 2S 0.06120 -0.03208 0.00719 0.76862 -0.02963 48 2PX 0.00950 0.05230 0.05570 -0.02377 0.02740 49 2PY -0.01406 -0.01047 -0.01460 -0.02315 0.05906 50 2PZ -0.02881 -0.09559 -0.00476 -0.02290 0.10226 51 3S -0.24443 0.63906 -0.24914 -2.65159 -0.19676 52 3PX -0.11434 -0.80903 -0.22909 0.29416 -0.04691 53 3PY 0.00170 0.13736 0.07750 -0.47514 0.03112 54 3PZ 0.11667 0.05444 0.13366 0.17747 -0.01906 55 4XX -0.01879 0.04097 -0.03284 -0.12500 -0.01018 56 4YY 0.09794 0.01910 0.10570 -0.05233 -0.12131 57 4ZZ -0.09765 -0.08472 -0.07121 0.22111 0.13768 58 4XY -0.02253 -0.05970 0.01224 0.00722 0.03114 59 4XZ -0.09245 -0.01481 -0.00534 0.00335 0.11671 60 4YZ 0.09819 -0.02362 0.01734 -0.03905 -0.04130 61 5 C 1S 0.00533 0.02527 0.00792 -0.08456 0.00086 62 2S 0.06139 0.03188 0.00157 -0.76869 -0.02942 63 2PX 0.00934 -0.05233 0.05589 0.02336 0.02739 64 2PY 0.01404 -0.01061 0.01442 -0.02328 -0.05907 65 2PZ -0.02848 0.09568 -0.00458 0.02297 0.10225 66 3S -0.24686 -0.63799 -0.22971 2.65331 -0.19751 67 3PX -0.11169 0.80947 -0.23144 -0.29258 -0.04690 68 3PY -0.00131 0.13755 -0.08111 -0.47447 -0.03086 69 3PZ 0.11644 -0.05484 0.13232 -0.17843 -0.01894 70 4XX -0.01900 -0.04085 -0.03202 0.12525 -0.01015 71 4YY 0.09786 -0.01950 0.10608 0.05153 -0.12131 72 4ZZ -0.09726 0.08505 -0.07271 -0.22058 0.13764 73 4XY 0.02242 -0.05971 -0.01210 0.00732 -0.03117 74 4XZ -0.09244 0.01505 -0.00539 -0.00335 0.11670 75 4YZ -0.09819 -0.02351 -0.01761 -0.03895 0.04126 76 6 C 1S -0.00699 -0.01885 -0.03018 -0.01346 -0.02123 77 2S -0.09703 -0.01714 -0.04507 -0.17321 -0.25961 78 2PX -0.20932 0.17225 -0.19878 -0.07591 -0.00385 79 2PY 0.03800 -0.02219 -0.08560 0.12698 -0.00620 80 2PZ 0.00304 -0.08230 -0.06022 -0.03796 -0.08513 81 3S 0.43576 0.60857 0.66345 1.12603 0.96804 82 3PX 0.22765 -0.47329 0.31088 -0.19624 0.26624 83 3PY -0.42864 -0.23999 0.00761 -1.07166 -0.13995 84 3PZ -0.01517 0.09582 0.14064 -0.59409 0.04639 85 4XX -0.03137 -0.18138 -0.01647 0.07507 -0.10663 86 4YY 0.03071 -0.01760 0.05594 0.10778 0.00738 87 4ZZ 0.02260 0.17360 -0.05985 -0.19436 0.10582 88 4XY -0.13155 0.24888 -0.10532 0.28241 -0.06801 89 4XZ -0.19881 -0.06171 -0.14298 0.04893 0.03433 90 4YZ 0.05906 -0.05992 -0.04340 0.16077 0.02570 91 7 H 1S 0.03063 -0.02033 -0.11652 -0.04312 -0.07675 92 2S 0.13330 -0.05121 -0.04437 -0.34416 -0.08403 93 8 H 1S -0.22593 0.04188 -0.12740 0.41430 0.04600 94 2S -0.11097 -0.02209 -0.05837 0.74422 -0.06071 95 9 H 1S -0.22597 -0.04120 -0.13031 -0.41341 0.04605 96 2S -0.11073 0.02242 -0.06360 -0.74383 -0.06068 97 10 H 1S 0.03061 0.02037 -0.11631 0.04398 -0.07665 98 2S 0.13332 0.05093 -0.04201 0.34455 -0.08400 99 11 H 1S 0.01546 0.22678 0.01144 -0.30441 0.02650 100 2S -0.03374 0.22713 -0.10444 -0.24697 0.02703 101 12 H 1S 0.07909 -0.07138 0.08293 -0.23816 -0.02121 102 2S 0.05525 -0.17180 0.03177 -0.02206 0.01526 103 13 H 1S 0.01465 -0.22683 0.01365 0.30431 0.02648 104 2S -0.03450 -0.22706 -0.10258 0.24771 0.02699 105 14 H 1S 0.07924 0.07108 0.08457 0.23756 -0.02124 106 2S 0.05577 0.17155 0.03190 0.02181 0.01523 107 15 C 1S -0.00516 0.03762 0.02312 0.02818 0.00430 108 2S -0.13496 0.24249 -0.00236 0.32129 0.46276 109 2PX 0.13188 0.12141 0.22118 -0.05463 -0.03420 110 2PY 0.13732 -0.02777 -0.10219 -0.03375 0.23668 111 2PZ -0.05469 -0.06422 0.05674 -0.08282 0.04795 112 3S -0.13639 -1.67360 -0.15110 -0.69012 -0.55606 113 3PX -0.26014 -1.32139 -0.15803 0.42536 0.37771 114 3PY -0.03061 -0.20019 0.06203 -0.42339 -0.31881 115 3PZ -0.13118 0.42753 -0.12186 0.87693 -0.29962 116 4XX 0.16352 0.04712 -0.14352 0.02962 0.22348 117 4YY -0.26591 -0.03902 0.29891 -0.02293 -0.29622 118 4ZZ 0.08373 0.00877 -0.12015 0.02580 -0.00475 119 4XY 0.26313 -0.03216 -0.12520 0.11341 -0.29741 120 4XZ 0.01255 -0.34077 -0.22042 -0.03221 0.11715 121 4YZ -0.02191 0.08761 -0.12453 0.07511 -0.11866 122 16 O 1S 0.02017 -0.03416 0.00427 0.01061 0.03581 123 2S 0.21313 -0.34677 0.31568 0.09679 0.20929 124 2PX 0.10467 -0.09704 -0.15916 -0.02057 0.14676 125 2PY 0.05043 -0.00922 0.02322 -0.09374 -0.05898 126 2PZ 0.04297 0.07834 0.00394 -0.02452 0.05813 127 3S -0.74582 1.43405 -0.73219 -0.49940 -1.05718 128 3PX -0.45647 -0.20721 0.32901 0.15739 -0.06137 129 3PY -0.40750 0.20112 -0.13598 0.14918 -0.18584 130 3PZ -0.26742 -0.39783 -0.08048 -0.00862 -0.02665 131 4XX 0.08715 -0.32974 0.03028 -0.00856 0.20046 132 4YY 0.04706 -0.11023 0.17635 0.12916 0.14026 133 4ZZ 0.02644 0.17356 -0.03005 -0.02569 -0.14577 134 4XY -0.03476 0.10554 0.01351 -0.08408 -0.16678 135 4XZ 0.01806 0.04320 -0.04083 -0.11277 0.08618 136 4YZ 0.10742 -0.21222 -0.08356 -0.02670 -0.03241 137 17 C 1S -0.03455 0.00005 -0.02560 0.00009 -0.03825 138 2S -0.28249 0.00043 -0.42643 0.00149 -0.39116 139 2PX -0.11328 0.00019 0.13473 -0.00048 0.04704 140 2PY 0.00004 0.03579 -0.00011 -0.02516 0.00002 141 2PZ -0.10466 0.00018 0.04077 -0.00014 -0.02743 142 3S 1.89130 -0.00298 1.02813 -0.00354 1.45173 143 3PX -0.00852 -0.00004 -0.82652 0.00288 -0.57067 144 3PY 0.00001 0.03534 -0.00023 -0.06283 0.00003 145 3PZ -0.36050 0.00058 0.10343 -0.00039 -0.21530 146 4XX -0.06644 0.00012 0.21066 -0.00075 0.20604 147 4YY 0.21256 -0.00038 -0.29114 0.00103 -0.15472 148 4ZZ -0.13588 0.00024 0.10105 -0.00036 -0.01553 149 4XY 0.00009 0.04296 0.00018 0.05688 -0.00002 150 4XZ -0.10714 0.00020 0.21892 -0.00075 0.20644 151 4YZ -0.00008 -0.07437 -0.00017 -0.04187 0.00000 152 18 C 1S -0.00530 -0.03758 0.02293 -0.02834 0.00430 153 2S -0.13556 -0.24204 -0.00432 -0.32125 0.46250 154 2PX 0.13139 -0.12178 0.22150 0.05308 -0.03415 155 2PY -0.13743 -0.02728 0.10195 -0.03450 -0.23668 156 2PZ -0.05440 0.06444 0.05738 0.08244 0.04789 157 3S -0.13097 1.67391 -0.14721 0.69105 -0.55551 158 3PX -0.25620 1.32225 -0.16139 -0.42437 0.37816 159 3PY 0.03002 -0.20028 -0.06491 -0.42275 0.31877 160 3PZ -0.13292 -0.42716 -0.12825 -0.87628 -0.29968 161 4XX 0.16327 -0.04772 -0.14374 -0.02855 0.22349 162 4YY -0.26575 0.04003 0.29905 0.02078 -0.29628 163 4ZZ 0.08369 -0.00906 -0.12034 -0.02496 -0.00468 164 4XY -0.26319 -0.03133 0.12607 0.11249 0.29730 165 4XZ 0.01370 0.34068 -0.22018 0.03380 0.11725 166 4YZ 0.02215 0.08760 0.12503 0.07427 0.11868 167 19 H 1S -0.04452 0.00003 -0.26193 0.00091 -0.14455 168 2S -0.11552 0.00020 -0.16603 0.00059 -0.11623 169 20 H 1S -0.21066 0.00034 -0.03329 0.00012 -0.15263 170 2S -0.29413 0.00048 0.22256 -0.00079 0.05435 171 21 O 1S 0.02027 0.03409 0.00418 -0.01064 0.03583 172 2S 0.21404 0.34612 0.31476 -0.09903 0.20945 173 2PX 0.10502 0.09668 -0.15901 0.02170 0.14677 174 2PY -0.05047 -0.00908 -0.02386 -0.09358 0.05898 175 2PZ 0.04270 -0.07848 0.00413 0.02450 0.05811 176 3S -0.74980 -1.43170 -0.72789 0.50463 -1.05777 177 3PX -0.45591 0.20871 0.32771 -0.15977 -0.06125 178 3PY 0.40808 0.19981 0.13691 0.14823 0.18589 179 3PZ -0.26606 0.39871 -0.08050 0.00916 -0.02651 180 4XX 0.08819 0.32946 0.03024 0.00832 0.20053 181 4YY 0.04730 0.11014 0.17536 -0.13037 0.14033 182 4ZZ 0.02588 -0.17370 -0.02982 0.02588 -0.14582 183 4XY 0.03502 0.10539 -0.01414 -0.08398 0.16684 184 4XZ 0.01791 -0.04329 -0.04005 0.11307 0.08616 185 4YZ -0.10808 -0.21182 0.08347 -0.02729 0.03242 186 22 H 1S -0.03377 -0.23268 0.11283 -0.16076 0.03893 187 2S -0.06874 -0.28944 -0.06907 -0.37747 -0.09027 188 23 H 1S -0.03293 0.23287 0.11392 0.15995 0.03902 189 2S -0.06771 0.28964 -0.06646 0.37787 -0.09016 136 137 138 139 140 V V V V V Eigenvalues -- 1.90590 1.92548 1.93270 1.99695 2.01116 1 1 C 1S 0.01590 -0.00574 0.00645 0.00618 -0.00179 2 2S 0.27641 -0.15092 -0.09359 0.22864 -0.02717 3 2PX 0.00324 -0.06060 -0.10922 0.07754 -0.01777 4 2PY -0.03036 -0.01506 -0.04032 0.10881 -0.05455 5 2PZ 0.02207 -0.05502 -0.03218 0.05482 -0.01650 6 3S -1.35087 0.15776 -0.58339 -1.13504 -0.09824 7 3PX -0.52400 0.08893 -0.04488 -0.92199 0.06309 8 3PY 0.73239 0.06669 0.36005 0.05544 0.11654 9 3PZ -0.40913 0.05265 -0.20958 -0.56339 0.10449 10 4XX 0.02074 0.15750 0.16276 0.09701 -0.09316 11 4YY 0.02057 -0.02619 0.00397 -0.00809 0.00551 12 4ZZ -0.06550 -0.12711 -0.17035 -0.10754 0.08013 13 4XY 0.11472 0.07550 0.01585 -0.12701 0.05875 14 4XZ 0.10219 0.05431 -0.08497 -0.04725 0.00594 15 4YZ -0.03279 -0.08214 0.09218 -0.06008 0.02853 16 2 C 1S -0.01590 -0.00570 -0.00646 -0.00618 0.00177 17 2S -0.27662 -0.15063 0.09345 -0.22864 0.02692 18 2PX -0.00328 -0.06078 0.10911 -0.07753 0.01768 19 2PY -0.03028 0.01514 -0.04029 0.10883 -0.05470 20 2PZ -0.02210 -0.05503 0.03204 -0.05481 0.01644 21 3S 1.35109 0.15376 0.58358 1.13492 0.09868 22 3PX 0.52430 0.08751 0.04492 0.92197 -0.06287 23 3PY 0.73214 -0.06869 0.35981 0.05538 0.11671 24 3PZ 0.40924 0.05136 0.20962 0.56343 -0.10441 25 4XX -0.02046 0.15787 -0.16241 -0.09707 0.09313 26 4YY -0.02072 -0.02617 -0.00405 0.00810 -0.00530 27 4ZZ 0.06539 -0.12755 0.17010 0.10759 -0.08040 28 4XY 0.11445 -0.07564 0.01585 -0.12703 0.05890 29 4XZ -0.10211 0.05422 0.08504 0.04723 -0.00586 30 4YZ -0.03285 0.08199 0.09248 -0.06011 0.02863 31 3 C 1S -0.00046 0.01675 0.01654 0.04997 -0.00727 32 2S 0.06795 -0.29644 0.20422 0.79748 -0.22043 33 2PX -0.04216 -0.05291 0.07955 0.13531 -0.04967 34 2PY 0.05563 -0.10306 0.06509 0.14604 -0.04637 35 2PZ 0.17210 0.07673 -0.16414 0.01014 -0.02474 36 3S -0.35549 0.19251 -0.63475 -2.53789 0.56497 37 3PX -0.02758 0.09826 0.03570 0.00879 0.10472 38 3PY -0.43814 0.28535 -0.90970 -0.19980 -0.33560 39 3PZ -0.50321 -0.03164 -0.13793 -0.10042 0.23414 40 4XX 0.08785 0.24002 -0.18953 0.19429 -0.09679 41 4YY -0.03004 -0.01296 0.05669 -0.37140 0.24480 42 4ZZ -0.05845 -0.16329 0.15082 0.09300 -0.09345 43 4XY -0.01775 -0.03251 -0.07763 0.01012 -0.02960 44 4XZ -0.37085 -0.05966 -0.08703 0.09404 0.02305 45 4YZ -0.16734 0.05394 0.14755 -0.05047 0.02713 46 4 C 1S -0.00014 -0.01844 -0.01872 -0.02534 0.00322 47 2S 0.33326 0.43943 -0.40246 -0.12617 0.01024 48 2PX -0.08387 0.02219 -0.05528 -0.01783 0.01101 49 2PY -0.00871 0.21437 0.04227 0.09022 -0.03537 50 2PZ -0.13204 -0.05690 0.05338 -0.07688 -0.00616 51 3S -0.30670 -0.20613 1.58230 1.08387 -0.06095 52 3PX 0.93029 -0.01849 0.59797 0.15943 -0.11896 53 3PY -0.24054 -0.40489 0.47023 -0.32866 0.34231 54 3PZ 0.08067 0.24836 -0.51507 -0.17172 0.05290 55 4XX 0.14155 0.37453 -0.17478 0.03927 -0.06810 56 4YY 0.03667 -0.41595 0.00543 0.03278 0.00408 57 4ZZ -0.20039 0.01344 0.18179 -0.10501 0.08185 58 4XY 0.24284 -0.03379 0.03192 -0.14224 -0.02060 59 4XZ 0.13641 0.00887 0.05897 -0.12359 0.02080 60 4YZ 0.01895 0.05276 0.07631 0.24607 -0.14716 61 5 C 1S 0.00013 -0.01850 0.01867 0.02533 -0.00323 62 2S -0.33295 0.43884 0.40339 0.12635 -0.01040 63 2PX 0.08389 0.02194 0.05534 0.01783 -0.01108 64 2PY -0.00895 -0.21447 0.04186 0.09014 -0.03528 65 2PZ 0.13204 -0.05699 -0.05353 0.07688 0.00614 66 3S 0.30667 -0.20225 -1.58271 -1.08402 0.06115 67 3PX -0.93016 -0.01620 -0.59800 -0.15946 0.11918 68 3PY -0.23999 0.40402 0.47107 -0.32859 0.34221 69 3PZ -0.08058 0.24726 0.51568 0.17179 -0.05292 70 4XX -0.14122 0.37432 0.17562 -0.03911 0.06813 71 4YY -0.03718 -0.41589 -0.00626 -0.03296 -0.00393 72 4ZZ 0.20055 0.01359 -0.18186 0.10500 -0.08202 73 4XY 0.24299 0.03345 0.03200 -0.14224 -0.02069 74 4XZ -0.13640 0.00905 -0.05902 0.12360 -0.02075 75 4YZ 0.01886 -0.05302 0.07631 0.24614 -0.14717 76 6 C 1S 0.00051 0.01680 -0.01651 -0.04999 0.00726 77 2S -0.06827 -0.29554 -0.20467 -0.79769 0.22083 78 2PX 0.04227 -0.05272 -0.07978 -0.13531 0.04967 79 2PY 0.05582 0.10277 0.06523 0.14606 -0.04645 80 2PZ -0.17202 0.07657 0.16434 -0.01008 0.02468 81 3S 0.35513 0.18941 0.63481 2.53869 -0.56572 82 3PX 0.02736 0.09837 -0.03576 -0.00858 -0.10472 83 3PY -0.43869 -0.28231 -0.91023 -0.19980 -0.33548 84 3PZ 0.50323 -0.03247 0.13791 0.10020 -0.23389 85 4XX -0.08765 0.23977 0.19003 -0.19424 0.09682 86 4YY 0.02999 -0.01293 -0.05668 0.37141 -0.24470 87 4ZZ 0.05844 -0.16308 -0.15123 -0.09304 0.09326 88 4XY -0.01762 0.03265 -0.07759 0.01016 -0.02980 89 4XZ 0.37083 -0.06012 0.08679 -0.09412 -0.02281 90 4YZ -0.16738 -0.05407 0.14746 -0.05037 0.02699 91 7 H 1S -0.03423 0.07479 -0.18955 0.49680 -0.31097 92 2S -0.13807 0.01408 -0.22974 0.04199 -0.08592 93 8 H 1S 0.07353 -0.05047 0.01479 0.16066 -0.06958 94 2S 0.22088 0.02512 0.06233 0.20032 0.01127 95 9 H 1S -0.07344 -0.05027 -0.01505 -0.16061 0.06943 96 2S -0.22089 0.02572 -0.06231 -0.20031 -0.01115 97 10 H 1S 0.03447 0.07440 0.18968 -0.49688 0.31095 98 2S 0.13820 0.01331 0.22975 -0.04207 0.08597 99 11 H 1S -0.13740 -0.15614 -0.13288 0.04193 -0.00486 100 2S -0.31916 -0.01269 -0.14981 0.11732 -0.01400 101 12 H 1S 0.22001 -0.21680 0.09558 0.06295 -0.04662 102 2S 0.25130 0.02405 0.23831 0.23969 -0.04818 103 13 H 1S 0.13732 -0.15649 0.13249 -0.04203 0.00487 104 2S 0.31919 -0.01329 0.14975 -0.11727 0.01405 105 14 H 1S -0.22026 -0.21634 -0.09605 -0.06305 0.04660 106 2S -0.25133 0.02489 -0.23822 -0.23965 0.04808 107 15 C 1S 0.02502 0.00718 0.04699 0.00718 -0.03188 108 2S -0.03668 0.05035 0.87821 0.31018 -0.07019 109 2PX 0.14124 0.05046 -0.08214 -0.00535 0.05422 110 2PY 0.05331 0.01707 0.04380 0.06429 -0.02502 111 2PZ -0.08184 -0.01659 0.10333 0.11292 0.07556 112 3S 0.10290 -0.23808 -2.38313 -0.46220 1.03650 113 3PX 0.26016 -0.05365 -0.73359 -0.15370 0.15794 114 3PY 0.20780 -0.00457 -0.02062 -0.76934 0.38345 115 3PZ 0.58763 0.12426 -0.08367 -0.45334 -0.24911 116 4XX 0.02915 0.02746 0.00659 -0.09113 -0.05179 117 4YY -0.01972 -0.01756 0.04345 0.03492 0.10712 118 4ZZ 0.04139 -0.01735 -0.12239 0.02952 -0.04364 119 4XY -0.06491 0.09435 -0.19180 0.03579 -0.08267 120 4XZ -0.19107 -0.15148 -0.08214 0.00004 -0.08182 121 4YZ -0.14010 -0.12327 0.06502 -0.16887 0.06599 122 16 O 1S 0.00505 0.00816 -0.02542 -0.00023 0.02566 123 2S 0.23525 0.28463 -0.32784 -0.23412 -0.08147 124 2PX -0.08479 -0.02457 0.00249 -0.06747 -0.19335 125 2PY 0.05599 0.01443 0.08233 -0.11467 -0.25226 126 2PZ -0.01949 -0.00767 0.06838 -0.11893 -0.15608 127 3S -0.58939 -0.83932 1.35678 0.46341 -0.30050 128 3PX 0.24466 -0.11846 -0.36461 0.03588 0.33641 129 3PY -0.17282 -0.28126 -0.01675 0.23861 0.18081 130 3PZ 0.00179 -0.11043 -0.29879 0.22789 0.26741 131 4XX 0.13820 -0.08265 -0.01764 -0.01278 -0.08490 132 4YY -0.05492 0.12381 -0.34415 -0.02346 0.23855 133 4ZZ 0.00178 0.07717 0.12926 -0.07328 -0.12359 134 4XY 0.03165 -0.10674 0.21175 0.13479 0.09174 135 4XZ 0.02074 0.12676 0.06791 -0.06904 0.02758 136 4YZ 0.18978 0.06804 0.08369 0.07981 0.10124 137 17 C 1S -0.00001 -0.02724 -0.00003 -0.00001 0.00000 138 2S -0.00013 -0.38791 -0.00039 -0.00003 -0.00001 139 2PX 0.00002 0.05655 0.00006 0.00000 0.00002 140 2PY 0.02453 -0.00014 0.09917 0.21352 0.25250 141 2PZ 0.00000 -0.05428 -0.00004 -0.00002 0.00000 142 3S 0.00046 1.44089 0.00140 0.00029 -0.00009 143 3PX -0.00011 -0.24588 -0.00020 -0.00001 0.00022 144 3PY -0.02087 0.00000 0.02691 -0.00569 -0.21313 145 3PZ -0.00014 -0.42038 -0.00044 -0.00002 -0.00024 146 4XX 0.00002 0.11960 0.00009 0.00007 0.00009 147 4YY 0.00002 0.06864 0.00010 -0.00007 -0.00009 148 4ZZ -0.00004 -0.16330 -0.00017 0.00001 -0.00001 149 4XY 0.10340 -0.00010 0.02680 0.24474 0.51966 150 4XZ 0.00005 0.04335 0.00003 -0.00002 0.00004 151 4YZ 0.02702 -0.00003 0.02640 0.17974 0.42461 152 18 C 1S -0.02501 0.00732 -0.04700 -0.00718 0.03187 153 2S 0.03679 0.05253 -0.87835 -0.31010 0.07040 154 2PX -0.14130 0.05034 0.08228 0.00541 -0.05426 155 2PY 0.05330 -0.01721 0.04380 0.06428 -0.02507 156 2PZ 0.08187 -0.01638 -0.10339 -0.11291 -0.07551 157 3S -0.10299 -0.24372 2.38328 0.46166 -1.03615 158 3PX -0.26013 -0.05518 0.73321 0.15382 -0.15801 159 3PY 0.20803 0.00469 -0.02051 -0.76955 0.38383 160 3PZ -0.58748 0.12460 0.08410 0.45315 0.24872 161 4XX -0.02908 0.02744 -0.00658 0.09121 0.05161 162 4YY 0.01977 -0.01750 -0.04351 -0.03494 -0.10712 163 4ZZ -0.04146 -0.01754 0.12240 -0.02957 0.04378 164 4XY -0.06497 -0.09386 -0.19214 0.03580 -0.08271 165 4XZ 0.19100 -0.15188 0.08173 -0.00010 0.08184 166 4YZ -0.13994 0.12326 0.06528 -0.16886 0.06575 167 19 H 1S 0.00000 0.04150 0.00007 -0.00002 0.00014 168 2S -0.00001 -0.05252 -0.00005 -0.00004 0.00007 169 20 H 1S -0.00004 -0.23156 -0.00023 -0.00009 -0.00012 170 2S -0.00003 -0.10018 -0.00012 -0.00002 -0.00008 171 21 O 1S -0.00504 0.00810 0.02544 0.00024 -0.02567 172 2S -0.23510 0.28403 0.32842 0.23425 0.08147 173 2PX 0.08481 -0.02468 -0.00258 0.06751 0.19334 174 2PY 0.05599 -0.01462 0.08231 -0.11471 -0.25225 175 2PZ 0.01950 -0.00755 -0.06841 0.11893 0.15593 176 3S 0.58883 -0.83654 -1.35843 -0.46372 0.30069 177 3PX -0.24474 -0.11905 0.36443 -0.03597 -0.33652 178 3PY -0.17263 0.28134 -0.01628 0.23878 0.18066 179 3PZ -0.00187 -0.11107 0.29856 -0.22790 -0.26705 180 4XX -0.13825 -0.08265 0.01739 0.01284 0.08475 181 4YY 0.05497 0.12303 0.34438 0.02346 -0.23859 182 4ZZ -0.00173 0.07744 -0.12902 0.07330 0.12374 183 4XY 0.03172 0.10623 0.21196 0.13483 0.09194 184 4XZ -0.02060 0.12692 -0.06761 0.06899 -0.02759 185 4YZ 0.18977 -0.06834 0.08362 0.07977 0.10104 186 22 H 1S -0.19151 0.11715 -0.31283 0.04859 0.15301 187 2S -0.15513 0.06567 -0.25486 0.27184 0.09154 188 23 H 1S 0.19164 0.11627 0.31302 -0.04854 -0.15333 189 2S 0.15519 0.06497 0.25499 -0.27183 -0.09174 141 142 143 144 145 V V V V V Eigenvalues -- 2.01489 2.02188 2.05128 2.05686 2.07270 1 1 C 1S 0.01847 0.01834 -0.02686 0.01314 -0.00329 2 2S 0.03692 0.30572 -0.83399 0.35059 -0.01114 3 2PX 0.06426 0.07161 -0.21255 0.05465 -0.03222 4 2PY -0.09965 -0.14217 0.03213 -0.11328 -0.02945 5 2PZ 0.03193 0.03735 -0.12104 0.01476 -0.04773 6 3S -0.27310 -0.41183 3.37729 -0.39103 0.26364 7 3PX -0.13823 -0.21660 1.30550 -0.22000 0.10128 8 3PY 0.23982 0.14147 -2.24114 0.06900 0.13770 9 3PZ -0.06075 -0.09081 0.78077 -0.08902 -0.01390 10 4XX -0.02041 0.07053 -0.08272 0.06530 0.21246 11 4YY -0.07538 -0.24425 -0.01182 -0.22063 -0.06386 12 4ZZ 0.16539 0.24602 0.17828 0.18967 -0.13700 13 4XY 0.33355 0.04639 -0.06691 -0.11476 -0.07714 14 4XZ -0.07543 -0.05665 0.14965 -0.06284 0.02057 15 4YZ 0.19767 -0.00256 -0.00536 -0.06715 -0.09863 16 2 C 1S 0.01848 0.01835 0.02680 0.01326 -0.00328 17 2S 0.03728 0.30594 0.83240 0.35410 -0.01102 18 2PX 0.06437 0.07167 0.21231 0.05555 -0.03221 19 2PY 0.09960 0.14209 0.03155 0.11341 0.02952 20 2PZ 0.03199 0.03738 0.12099 0.01527 -0.04772 21 3S -0.27469 -0.41305 -3.37553 -0.40527 0.26298 22 3PX -0.13912 -0.21726 -1.30472 -0.22543 0.10120 23 3PY -0.24063 -0.14202 -2.24045 -0.07850 -0.13833 24 3PZ -0.06123 -0.09126 -0.78043 -0.09240 -0.01402 25 4XX -0.02047 0.07061 0.08234 0.06581 0.21252 26 4YY -0.07531 -0.24426 0.01286 -0.22060 -0.06387 27 4ZZ 0.16534 0.24593 -0.17911 0.18877 -0.13707 28 4XY -0.33356 -0.04638 -0.06737 0.11447 0.07701 29 4XZ -0.07541 -0.05659 -0.14934 -0.06357 0.02052 30 4YZ -0.19762 0.00257 -0.00563 0.06709 0.09859 31 3 C 1S 0.01990 0.00033 0.03786 -0.02339 0.01911 32 2S -0.62169 -0.12550 0.13714 0.27554 -0.00187 33 2PX 0.02812 -0.02409 -0.28665 0.02597 -0.05700 34 2PY -0.20662 0.00009 -0.05106 0.10648 -0.02021 35 2PZ -0.01117 0.04819 -0.21140 0.01340 -0.09092 36 3S 0.77146 0.25984 -0.78627 0.05048 -0.50530 37 3PX 0.07021 -0.17927 0.28309 -0.28581 -0.13036 38 3PY 0.88112 -0.17360 0.77764 -0.29294 -0.10525 39 3PZ 0.11506 -0.25596 0.50472 -0.07716 0.50894 40 4XX 0.01970 -0.05808 0.03420 -0.13273 0.06127 41 4YY -0.07777 -0.07379 -0.15117 0.08726 0.01525 42 4ZZ 0.17853 0.13276 0.13620 -0.03562 -0.05334 43 4XY 0.00807 -0.19493 0.08823 -0.10123 -0.10665 44 4XZ -0.03513 -0.23324 -0.04069 -0.09102 0.02976 45 4YZ -0.05021 -0.09543 0.21853 -0.08072 0.17242 46 4 C 1S 0.01326 0.00093 -0.02607 -0.02608 0.00906 47 2S -0.06049 0.19971 -0.75916 0.00269 0.03730 48 2PX 0.01068 0.07707 0.03412 0.00968 0.06986 49 2PY 0.01935 0.08202 0.02612 0.01068 -0.01455 50 2PZ 0.07918 -0.02371 0.19555 0.00244 -0.02554 51 3S -0.37995 -0.07576 1.49235 0.28440 -0.27907 52 3PX 0.06276 -0.24340 -0.42673 0.18088 0.03124 53 3PY -0.02938 -0.08721 0.25864 0.02897 0.09769 54 3PZ 0.04711 0.04255 -0.43764 -0.07604 0.02201 55 4XX -0.12915 -0.00594 -0.02609 0.19004 -0.20035 56 4YY 0.05806 -0.13399 -0.06404 -0.19559 0.11634 57 4ZZ 0.08290 0.12451 0.15653 -0.04392 0.06328 58 4XY -0.04197 -0.07376 0.24509 -0.17206 -0.14620 59 4XZ 0.02831 -0.07196 0.16162 -0.02651 0.19461 60 4YZ 0.21217 -0.07318 0.11048 -0.22155 0.10497 61 5 C 1S 0.01326 0.00092 0.02617 -0.02597 0.00907 62 2S -0.06022 0.19974 0.75903 0.00598 0.03753 63 2PX 0.01066 0.07702 -0.03419 0.00955 0.06986 64 2PY -0.01935 -0.08205 0.02622 -0.01061 0.01456 65 2PZ 0.07907 -0.02377 -0.19556 0.00159 -0.02560 66 3S -0.38020 -0.07532 -1.49313 0.27804 -0.27946 67 3PX 0.06310 -0.24297 0.42598 0.18254 0.03127 68 3PY 0.02961 0.08755 0.25870 -0.02780 -0.09783 69 3PZ 0.04727 0.04244 0.43780 -0.07416 0.02214 70 4XX -0.12900 -0.00582 0.02532 0.19013 -0.20034 71 4YY 0.05810 -0.13400 0.06482 -0.19534 0.11635 72 4ZZ 0.08268 0.12438 -0.15632 -0.04458 0.06323 73 4XY 0.04197 0.07362 0.24430 0.17319 0.14632 74 4XZ 0.02828 -0.07190 -0.16149 -0.02723 0.19454 75 4YZ -0.21218 0.07306 0.10962 0.22195 -0.10490 76 6 C 1S 0.01989 0.00033 -0.03776 -0.02355 0.01909 77 2S -0.62148 -0.12510 -0.13809 0.27499 -0.00205 78 2PX 0.02822 -0.02400 0.28661 0.02723 -0.05698 79 2PY 0.20654 -0.00019 -0.05070 -0.10673 0.02021 80 2PZ -0.01101 0.04826 0.21135 0.01429 -0.09088 81 3S 0.77088 0.25873 0.78599 0.05398 -0.50453 82 3PX 0.07010 -0.17930 -0.28175 -0.28693 -0.13034 83 3PY -0.88084 0.17391 0.77678 0.29628 0.10564 84 3PZ 0.11475 -0.25646 -0.50480 -0.07945 0.50880 85 4XX 0.01983 -0.05792 -0.03364 -0.13289 0.06116 86 4YY -0.07787 -0.07407 0.15073 0.08785 0.01547 87 4ZZ 0.17842 0.13280 -0.13598 -0.03612 -0.05343 88 4XY -0.00812 0.19489 0.08778 0.10160 0.10664 89 4XZ -0.03517 -0.23330 0.04113 -0.09082 0.02971 90 4YZ 0.05030 0.09549 0.21824 0.08171 -0.17233 91 7 H 1S 0.19093 -0.01790 0.36434 -0.15221 0.02943 92 2S 0.23075 -0.12073 0.27599 -0.13738 -0.05633 93 8 H 1S 0.26818 0.04711 -0.14716 -0.06107 -0.15639 94 2S -0.14458 -0.09115 -0.66818 -0.04250 0.02772 95 9 H 1S 0.26832 0.04727 0.14744 -0.06044 -0.15642 96 2S -0.14425 -0.09093 0.66840 -0.03967 0.02785 97 10 H 1S 0.19100 -0.01767 -0.36373 -0.15376 0.02910 98 2S 0.23066 -0.12080 -0.27546 -0.13857 -0.05650 99 11 H 1S 0.15143 -0.05168 0.14499 -0.05986 0.26726 100 2S 0.03691 -0.10123 0.17124 0.05632 -0.06495 101 12 H 1S 0.07765 0.00790 0.02049 -0.25167 -0.03525 102 2S -0.01058 0.11910 -0.06551 0.01237 0.03305 103 13 H 1S 0.15142 -0.05168 -0.14480 -0.06049 0.26723 104 2S 0.03682 -0.10132 -0.17146 0.05567 -0.06501 105 14 H 1S 0.07776 0.00804 -0.01940 -0.25182 -0.03528 106 2S -0.01048 0.11926 0.06543 0.01265 0.03302 107 15 C 1S 0.00363 0.00016 -0.04084 -0.02940 -0.02475 108 2S 0.16872 -0.37958 -0.48727 0.04781 0.13548 109 2PX 0.20226 0.02461 0.09093 0.08370 -0.00343 110 2PY 0.04402 -0.09499 0.06682 0.01116 0.08993 111 2PZ 0.06340 -0.09015 0.03024 0.07202 -0.00022 112 3S -0.18830 0.10569 1.63086 0.57809 0.61673 113 3PX 0.05290 -0.02781 -0.75706 -0.00152 -0.28634 114 3PY -0.25047 0.42645 -0.03395 -0.09604 -0.38011 115 3PZ -0.36859 0.65238 -0.59729 -0.28889 0.05751 116 4XX 0.01938 0.12776 -0.08305 -0.05527 -0.14509 117 4YY -0.01795 -0.00719 0.03628 -0.14224 -0.26930 118 4ZZ 0.01755 -0.09734 0.05432 0.15361 0.38257 119 4XY 0.14174 -0.05964 0.09107 -0.13361 0.04541 120 4XZ -0.13038 -0.00508 -0.09712 -0.03090 -0.06776 121 4YZ -0.00649 -0.20644 -0.09697 0.28838 0.06850 122 16 O 1S 0.00350 0.01200 -0.00526 0.00258 0.00829 123 2S 0.42621 -0.08283 0.12949 0.19330 0.26237 124 2PX -0.01704 -0.01571 -0.10520 0.03486 -0.13357 125 2PY 0.11060 0.00137 0.03319 0.07341 -0.02137 126 2PZ 0.00070 0.12021 -0.01512 -0.03192 0.02988 127 3S -0.88359 -0.04980 -0.03993 -0.30453 -0.74785 128 3PX -0.03382 0.20198 0.16354 -0.01657 0.23184 129 3PY -0.29437 -0.12413 -0.03287 -0.09152 -0.11788 130 3PZ -0.00134 -0.35251 0.03466 0.22981 -0.21452 131 4XX 0.04938 0.13404 -0.03632 0.02923 -0.08714 132 4YY 0.12295 0.00011 0.02734 -0.02007 0.14233 133 4ZZ 0.00361 -0.12664 0.03705 0.09664 0.04809 134 4XY -0.04282 0.26022 -0.00213 -0.08082 0.03658 135 4XZ -0.19878 0.09272 0.13599 -0.21236 0.16457 136 4YZ -0.00109 -0.18251 0.03566 0.04164 -0.17431 137 17 C 1S -0.03702 0.01915 0.00003 -0.00960 -0.02179 138 2S -0.13994 0.05799 -0.00040 0.22828 -0.23426 139 2PX -0.06504 -0.03245 0.00027 -0.11495 -0.04448 140 2PY 0.00004 0.00011 0.03821 0.00005 0.00002 141 2PZ -0.06730 0.06709 0.00011 -0.04977 0.02825 142 3S 1.29620 -0.20208 -0.00048 0.01827 0.88656 143 3PX -0.16937 -0.43977 -0.00068 0.40749 -0.65682 144 3PY -0.00002 -0.00011 0.05489 0.00015 0.00003 145 3PZ -0.03840 0.50313 0.00026 -0.12108 0.11989 146 4XX 0.12768 -0.26455 -0.00016 0.09453 -0.32087 147 4YY -0.27857 0.16087 0.00067 -0.29985 0.10905 148 4ZZ 0.17292 0.10646 -0.00052 0.20777 0.21324 149 4XY 0.00007 0.00023 -0.00211 -0.00005 -0.00001 150 4XZ -0.13805 0.02926 0.00021 -0.10812 0.17286 151 4YZ 0.00003 0.00020 0.03308 0.00000 0.00000 152 18 C 1S 0.00365 0.00020 0.04099 -0.02921 -0.02474 153 2S 0.16888 -0.37925 0.48699 0.04994 0.13562 154 2PX 0.20223 0.02456 -0.09136 0.08334 -0.00346 155 2PY -0.04402 0.09496 0.06694 -0.01090 -0.08990 156 2PZ 0.06336 -0.09019 -0.03057 0.07190 -0.00023 157 3S -0.18907 0.10416 -1.63387 0.57082 0.61634 158 3PX 0.05306 -0.02782 0.75735 0.00180 -0.28611 159 3PY 0.25080 -0.42620 -0.03486 0.09591 0.37986 160 3PZ -0.36824 0.65275 0.59868 -0.28650 0.05763 161 4XX 0.01938 0.12778 0.08334 -0.05485 -0.14504 162 4YY -0.01801 -0.00732 -0.03549 -0.14233 -0.26928 163 4ZZ 0.01759 -0.09725 -0.05516 0.15326 0.38251 164 4XY -0.14174 0.05958 0.09056 0.13402 -0.04537 165 4XZ -0.13040 -0.00505 0.09735 -0.03042 -0.06775 166 4YZ 0.00650 0.20656 -0.09572 -0.28881 -0.06864 167 19 H 1S -0.30295 -0.23052 0.00033 -0.09812 -0.30075 168 2S -0.10694 -0.10675 -0.00012 0.07393 -0.12600 169 20 H 1S -0.24777 0.36994 0.00040 -0.19352 0.28664 170 2S -0.07416 0.17216 0.00034 -0.15956 0.06151 171 21 O 1S 0.00350 0.01197 0.00524 0.00261 0.00830 172 2S 0.42623 -0.08273 -0.13058 0.19262 0.26234 173 2PX -0.01700 -0.01556 0.10512 0.03533 -0.13353 174 2PY -0.11064 -0.00163 0.03352 -0.07323 0.02137 175 2PZ 0.00073 0.12035 0.01525 -0.03189 0.02989 176 3S -0.88358 -0.04952 0.04190 -0.30418 -0.74785 177 3PX -0.03387 0.20168 -0.16357 -0.01734 0.23175 178 3PY 0.29437 0.12436 -0.03338 0.09132 0.11793 179 3PZ -0.00138 -0.35277 -0.03556 0.22974 -0.21453 180 4XX 0.04938 0.13412 0.03623 0.02945 -0.08709 181 4YY 0.12292 -0.00017 -0.02738 -0.02023 0.14229 182 4ZZ 0.00363 -0.12648 -0.03749 0.09643 0.04809 183 4XY 0.04289 -0.26018 -0.00247 0.08078 -0.03659 184 4XZ -0.19881 0.09264 -0.13509 -0.21299 0.16449 185 4YZ 0.00117 0.18260 0.03575 -0.04157 0.17431 186 22 H 1S -0.08899 0.30125 0.28981 -0.32765 -0.31532 187 2S -0.14386 0.24960 0.35610 -0.17208 0.02994 188 23 H 1S -0.08910 0.30097 -0.28819 -0.32893 -0.31541 189 2S -0.14396 0.24942 -0.35525 -0.17355 0.02982 146 147 148 149 150 V V V V V Eigenvalues -- 2.09676 2.12513 2.12980 2.18754 2.21053 1 1 C 1S -0.02443 0.00152 -0.02050 0.04367 -0.00169 2 2S -0.36175 -0.03408 -0.77955 0.28328 0.00677 3 2PX -0.03920 0.06430 -0.25189 0.01758 0.01963 4 2PY 0.16777 0.05230 -0.05573 -0.15963 0.01172 5 2PZ -0.02364 0.00349 -0.11011 -0.00289 -0.01546 6 3S 0.42201 -0.30875 2.79319 -0.95728 -0.02477 7 3PX 0.27886 -0.21677 1.49673 -0.53715 0.01545 8 3PY -0.29043 -0.12813 -1.33200 0.16614 -0.08984 9 3PZ 0.18272 -0.06871 0.53799 -0.29932 -0.08376 10 4XX -0.18855 -0.20360 0.30229 -0.01241 0.09503 11 4YY 0.26269 0.16138 -0.01133 -0.14261 0.02305 12 4ZZ -0.15623 -0.00661 -0.21639 0.27034 -0.14254 13 4XY 0.03882 0.13528 0.10456 0.07923 -0.02453 14 4XZ 0.08952 -0.18403 -0.09611 -0.38742 -0.13523 15 4YZ 0.00297 0.03754 0.03199 0.02144 -0.09231 16 2 C 1S -0.02443 0.00154 0.02049 0.04367 -0.00174 17 2S -0.36173 -0.03302 0.77955 0.28357 0.00728 18 2PX -0.03921 0.06464 0.25178 0.01771 0.01969 19 2PY -0.16776 -0.05237 -0.05572 0.15968 -0.01093 20 2PZ -0.02363 0.00364 0.11010 -0.00284 -0.01550 21 3S 0.42229 -0.31239 -2.79249 -0.95772 -0.02496 22 3PX 0.27895 -0.21874 -1.49643 -0.53744 0.01469 23 3PY 0.29056 0.12637 -1.33191 -0.16642 0.08881 24 3PZ 0.18279 -0.06938 -0.53791 -0.29935 -0.08320 25 4XX -0.18856 -0.20407 -0.30196 -0.01257 0.09389 26 4YY 0.26271 0.16144 0.01109 -0.14252 0.02366 27 4ZZ -0.15624 -0.00630 0.21632 0.27038 -0.14216 28 4XY -0.03877 -0.13509 0.10487 -0.07925 0.02381 29 4XZ 0.08949 -0.18387 0.09645 -0.38741 -0.13447 30 4YZ -0.00294 -0.03747 0.03206 -0.02143 0.09184 31 3 C 1S -0.01108 -0.02258 -0.01523 -0.07295 0.01391 32 2S 0.12010 -0.08845 -0.04204 -0.52163 0.24778 33 2PX 0.04586 0.04357 -0.19478 -0.00249 -0.02250 34 2PY 0.04830 -0.00535 0.01200 -0.02479 0.04427 35 2PZ 0.06185 0.03066 -0.09272 -0.02228 0.00477 36 3S -0.02511 0.67130 1.28527 2.59091 -0.78654 37 3PX 0.20625 -0.17188 0.62995 0.21451 -0.48980 38 3PY -0.17493 0.42450 0.41415 1.04817 -0.30876 39 3PZ -0.02058 -0.05168 -0.16683 0.10328 0.04472 40 4XX 0.04484 0.01899 -0.15329 0.07810 0.07408 41 4YY 0.02375 -0.02666 0.15290 0.14584 -0.05917 42 4ZZ -0.10813 0.01002 0.00568 -0.18217 -0.03538 43 4XY 0.09439 -0.04959 0.32282 0.06502 -0.22028 44 4XZ 0.05625 -0.15551 -0.14229 0.08723 -0.10251 45 4YZ -0.00189 0.00768 -0.09016 0.15393 0.21222 46 4 C 1S 0.00144 0.00675 -0.02630 0.01496 0.01235 47 2S 0.33378 -0.03151 -0.18298 0.10354 -0.20662 48 2PX 0.01661 0.04492 0.06610 0.02773 0.01221 49 2PY 0.09815 -0.03105 0.04745 0.01355 -0.09941 50 2PZ -0.08597 0.05431 0.01266 0.07658 0.03051 51 3S -0.18592 -0.22279 0.63413 -0.82013 0.15259 52 3PX -0.03349 0.45821 -0.90321 -0.22516 0.16958 53 3PY -0.17516 0.02389 0.29335 -0.00185 0.12018 54 3PZ 0.27128 0.05447 0.00657 0.49655 -0.19849 55 4XX 0.18589 0.17037 -0.07402 0.24588 -0.05024 56 4YY -0.10220 0.05922 0.07851 0.09165 0.18581 57 4ZZ -0.11665 -0.20274 -0.03493 -0.33163 -0.05355 58 4XY 0.00864 -0.41199 -0.20279 0.15282 -0.17754 59 4XZ 0.10908 0.32562 -0.14634 -0.07498 0.04896 60 4YZ -0.04985 0.03361 0.08797 0.07297 0.04629 61 5 C 1S 0.00144 0.00679 0.02629 0.01498 0.01224 62 2S 0.33380 -0.03132 0.18295 0.10365 -0.20839 63 2PX 0.01660 0.04482 -0.06617 0.02773 0.01207 64 2PY -0.09816 0.03112 0.04743 -0.01356 0.09946 65 2PZ -0.08596 0.05432 -0.01274 0.07660 0.03067 66 3S -0.18614 -0.22363 -0.63351 -0.82071 0.15859 67 3PX -0.03355 0.45956 0.90275 -0.22502 0.17119 68 3PY 0.17524 -0.02354 0.29322 0.00203 -0.12186 69 3PZ 0.27136 0.05446 -0.00683 0.49654 -0.19996 70 4XX 0.18589 0.17061 0.07368 0.24575 -0.05025 71 4YY -0.10220 0.05901 -0.07859 0.09168 0.18578 72 4ZZ -0.11666 -0.20272 0.03531 -0.33153 -0.05327 73 4XY -0.00863 0.41166 -0.20331 -0.15267 0.17872 74 4XZ 0.10902 0.32583 0.14595 -0.07509 0.04777 75 4YZ 0.04982 -0.03353 0.08806 -0.07292 -0.04648 76 6 C 1S -0.01108 -0.02257 0.01527 -0.07294 0.01399 77 2S 0.12007 -0.08842 0.04242 -0.52189 0.24834 78 2PX 0.04587 0.04385 0.19474 -0.00243 -0.02268 79 2PY -0.04828 0.00537 0.01190 0.02485 -0.04416 80 2PZ 0.06184 0.03078 0.09264 -0.02227 0.00451 81 3S -0.02496 0.66978 -1.28692 2.59115 -0.79005 82 3PX 0.20622 -0.17281 -0.62984 0.21407 -0.49232 83 3PY 0.17465 -0.42408 0.41529 -1.04839 0.30999 84 3PZ -0.02049 -0.05146 0.16691 0.10320 0.04495 85 4XX 0.04483 0.01921 0.15322 0.07811 0.07352 86 4YY 0.02375 -0.02686 -0.15287 0.14584 -0.05842 87 4ZZ -0.10811 0.01000 -0.00568 -0.18208 -0.03549 88 4XY -0.09438 0.05003 0.32277 -0.06483 0.22107 89 4XZ 0.05627 -0.15533 0.14255 0.08718 -0.10305 90 4YZ 0.00190 -0.00782 -0.09016 -0.15388 -0.21239 91 7 H 1S -0.04756 0.02854 -0.13826 -0.15897 0.06038 92 2S -0.04167 0.15739 0.09949 0.24965 -0.04650 93 8 H 1S 0.04991 0.19170 -0.15086 0.18091 -0.01203 94 2S 0.11581 -0.11979 -0.49698 -0.19618 -0.01421 95 9 H 1S 0.04989 0.19190 0.15050 0.18090 -0.01232 96 2S 0.11577 -0.11912 0.49720 -0.19605 -0.01369 97 10 H 1S -0.04750 0.02873 0.13817 -0.15891 0.06001 98 2S -0.04158 0.15730 -0.09987 0.24969 -0.04645 99 11 H 1S -0.03035 0.34551 0.15952 -0.14396 0.15452 100 2S -0.05923 0.11986 0.25290 -0.05235 0.04248 101 12 H 1S -0.09837 -0.42631 -0.15603 0.10725 -0.12330 102 2S -0.06522 0.01041 -0.21339 0.02350 0.11458 103 13 H 1S -0.03034 0.34530 -0.15993 -0.14405 0.15477 104 2S -0.05920 0.11948 -0.25303 -0.05239 0.04216 105 14 H 1S -0.09840 -0.42606 0.15652 0.10722 -0.12274 106 2S -0.06523 0.01072 0.21337 0.02350 0.11496 107 15 C 1S 0.00208 0.02381 -0.00118 0.02469 -0.01666 108 2S -0.15807 0.01127 -0.44064 0.36267 -0.44215 109 2PX -0.01286 0.04527 0.15804 0.00374 -0.17581 110 2PY -0.06813 0.03012 -0.03359 0.07537 -0.07325 111 2PZ -0.07055 -0.04287 -0.00698 -0.01127 -0.06047 112 3S 0.10105 -0.40772 0.42715 -1.39700 0.76711 113 3PX 0.25813 0.01491 -0.11905 0.13434 0.00535 114 3PY 0.16222 -0.01035 0.39464 0.01671 0.16028 115 3PZ 0.13600 -0.21481 -1.14456 -0.55424 0.57938 116 4XX 0.03260 0.01303 0.08105 -0.14443 0.15641 117 4YY 0.03448 0.06913 -0.08466 0.02336 0.02826 118 4ZZ -0.02643 -0.01974 0.08001 0.06996 -0.16182 119 4XY 0.05339 0.00847 0.00865 0.03513 -0.04901 120 4XZ 0.08854 0.02087 -0.00733 0.30047 0.05349 121 4YZ 0.14870 0.05258 -0.04286 -0.00160 -0.12749 122 16 O 1S -0.00280 -0.00300 0.00139 0.00038 -0.01420 123 2S 0.23815 -0.26044 -0.05441 -0.07737 -0.03578 124 2PX -0.02313 -0.02368 0.05602 0.04380 0.15947 125 2PY 0.07706 -0.06843 0.01468 -0.02207 0.09534 126 2PZ 0.10211 -0.05932 -0.05042 0.04032 0.09226 127 3S -0.47369 0.63017 0.23746 0.13537 0.36677 128 3PX 0.19868 -0.07677 -0.20815 -0.26528 -0.14615 129 3PY -0.15303 0.16674 -0.06046 -0.05234 0.08574 130 3PZ -0.25677 0.13974 0.16581 -0.24549 -0.00437 131 4XX 0.23497 0.06904 0.17416 -0.08340 -0.09942 132 4YY 0.10653 -0.10452 -0.03840 0.05916 -0.02307 133 4ZZ -0.29132 -0.06226 -0.13996 -0.00888 0.05829 134 4XY 0.17415 0.02041 -0.03885 -0.04723 -0.17483 135 4XZ -0.06959 -0.05924 -0.17836 0.11038 0.15213 136 4YZ -0.19307 0.12532 0.13031 -0.06262 -0.06963 137 17 C 1S -0.00178 0.01183 -0.00001 -0.02436 0.02408 138 2S 0.04617 0.06998 0.00003 -0.34718 0.52303 139 2PX -0.04339 -0.01969 -0.00002 0.09186 -0.11031 140 2PY -0.00001 0.00000 -0.01117 0.00001 0.00023 141 2PZ 0.02711 0.03512 -0.00003 -0.03574 -0.02531 142 3S 0.23339 -0.56015 0.00027 0.96478 -0.92676 143 3PX -0.44459 0.19004 -0.00002 -0.65941 1.19685 144 3PY -0.00004 -0.00003 -0.05243 -0.00003 -0.00033 145 3PZ 0.79347 -0.18021 0.00009 0.21142 0.06385 146 4XX -0.20430 -0.07499 0.00004 -0.14085 0.19059 147 4YY -0.07727 0.17613 -0.00016 0.10862 -0.26377 148 4ZZ 0.31278 -0.16036 0.00016 0.06483 0.08911 149 4XY 0.00000 -0.00002 -0.00251 0.00001 0.00008 150 4XZ -0.38164 0.30816 -0.00020 -0.01860 -0.58462 151 4YZ -0.00001 0.00005 0.02498 0.00003 0.00056 152 18 C 1S 0.00207 0.02381 0.00114 0.02469 -0.01676 153 2S -0.15811 0.01194 0.44072 0.36273 -0.44047 154 2PX -0.01284 0.04508 -0.15818 0.00375 -0.17559 155 2PY 0.06814 -0.03018 -0.03355 -0.07540 0.07303 156 2PZ -0.07054 -0.04286 0.00706 -0.01132 -0.05983 157 3S 0.10108 -0.40858 -0.42616 -1.39708 0.76888 158 3PX 0.25810 0.01504 0.11914 0.13454 0.00490 159 3PY -0.16213 0.01101 0.39452 -0.01658 -0.15933 160 3PZ 0.13586 -0.21336 1.14499 -0.55360 0.57906 161 4XX 0.03256 0.01287 -0.08110 -0.14448 0.15505 162 4YY 0.03452 0.06927 0.08450 0.02344 0.02901 163 4ZZ -0.02643 -0.01986 -0.07987 0.06994 -0.16150 164 4XY -0.05342 -0.00847 0.00877 -0.03520 0.04842 165 4XZ 0.08854 0.02086 0.00728 0.30037 0.05261 166 4YZ -0.14864 -0.05259 -0.04291 0.00160 0.12846 167 19 H 1S -0.57718 0.30140 -0.00021 -0.22923 0.05533 168 2S -0.17047 0.00311 0.00003 -0.18360 0.09919 169 20 H 1S 0.16065 0.17040 -0.00012 0.08780 -0.40741 170 2S 0.21134 -0.08598 0.00002 0.18636 -0.26262 171 21 O 1S -0.00280 -0.00300 -0.00138 0.00038 -0.01427 172 2S 0.23815 -0.26033 0.05485 -0.07722 -0.03424 173 2PX -0.02314 -0.02377 -0.05600 0.04374 0.15888 174 2PY -0.07706 0.06843 0.01457 0.02203 -0.09599 175 2PZ 0.10209 -0.05924 0.05049 0.04032 0.09212 176 3S -0.47368 0.62987 -0.23852 0.13499 0.36514 177 3PX 0.19871 -0.07650 0.20832 -0.26509 -0.14506 178 3PY 0.15302 -0.16681 -0.06019 0.05243 -0.08495 179 3PZ -0.25672 0.13947 -0.16589 -0.24551 -0.00415 180 4XX 0.23495 0.06880 -0.17425 -0.08344 -0.09955 181 4YY 0.10652 -0.10445 0.03850 0.05916 -0.02296 182 4ZZ -0.29130 -0.06208 0.14011 -0.00880 0.05855 183 4XY -0.17416 -0.02047 -0.03880 0.04720 0.17435 184 4XZ -0.06962 -0.05902 0.17842 0.11041 0.15143 185 4YZ 0.19315 -0.12513 0.13046 0.06265 0.07006 186 22 H 1S -0.04830 -0.00994 0.26236 -0.03893 0.19987 187 2S 0.06729 -0.01674 0.39306 -0.00772 0.12362 188 23 H 1S -0.04825 -0.01031 -0.26248 -0.03905 0.20007 189 2S 0.06735 -0.01724 -0.39302 -0.00795 0.12406 151 152 153 154 155 V V V V V Eigenvalues -- 2.21584 2.24430 2.26300 2.31046 2.36653 1 1 C 1S -0.01148 0.01224 0.00049 0.00479 0.00127 2 2S 0.11717 0.12447 0.09159 0.25330 0.38146 3 2PX 0.01489 -0.00533 0.04016 0.09688 0.10319 4 2PY -0.16869 0.05483 -0.02445 -0.03233 -0.13860 5 2PZ -0.00675 0.02669 0.03853 0.01684 0.06291 6 3S -0.06680 -1.59150 -0.15351 -0.61396 0.12079 7 3PX -0.18710 -0.78707 -0.18856 -0.36246 -0.08748 8 3PY 0.23540 0.48938 -0.09830 0.06437 0.32549 9 3PZ 0.10211 -0.59508 -0.04902 -0.40427 0.02626 10 4XX -0.24275 0.09009 -0.12594 0.03299 0.13507 11 4YY 0.13508 -0.06641 0.05254 0.05531 -0.32655 12 4ZZ 0.07310 -0.06517 0.08943 -0.10697 0.18461 13 4XY 0.15537 -0.04480 -0.02278 -0.14369 -0.05316 14 4XZ 0.16639 -0.05002 -0.11957 -0.27001 0.14536 15 4YZ 0.10774 0.01694 -0.13035 0.19382 0.01184 16 2 C 1S 0.01148 -0.01224 -0.00049 -0.00479 0.00123 17 2S -0.11712 -0.12451 -0.09156 -0.25323 0.38187 18 2PX -0.01483 0.00534 -0.04018 -0.09687 0.10352 19 2PY -0.16872 0.05480 -0.02442 -0.03230 0.13874 20 2PZ 0.00665 -0.02669 -0.03854 -0.01683 0.06320 21 3S 0.06642 1.59150 0.15332 0.61396 0.12618 22 3PX 0.18705 0.78715 0.18846 0.36246 -0.08527 23 3PY 0.23581 0.48935 -0.09832 0.06429 -0.32378 24 3PZ -0.10254 0.59515 0.04895 0.40428 0.02739 25 4XX 0.24314 -0.09015 0.12593 -0.03301 0.13536 26 4YY -0.13500 0.06648 -0.05253 -0.05534 -0.32635 27 4ZZ -0.07366 0.06514 -0.08942 0.10703 0.18406 28 4XY 0.15539 -0.04480 -0.02280 -0.14369 0.05257 29 4XZ -0.16710 0.05006 0.11945 0.27004 0.14501 30 4YZ 0.10817 0.01693 -0.13034 0.19378 -0.01116 31 3 C 1S 0.01465 0.00822 0.03333 0.03905 0.02086 32 2S 0.13091 0.52220 -0.12474 -0.19487 0.06563 33 2PX -0.02991 0.16975 0.01415 -0.00538 -0.03834 34 2PY -0.01645 0.12445 -0.07374 -0.14112 -0.03770 35 2PZ -0.05598 -0.09257 -0.00371 -0.03361 -0.02079 36 3S -0.69102 -0.85550 -0.58553 -1.02003 -0.52467 37 3PX -0.52160 0.48271 -0.03816 -0.01094 0.25580 38 3PY -0.24615 -0.85360 -0.08597 0.05632 -0.29677 39 3PZ 0.06244 0.33474 0.01399 -0.16737 0.02060 40 4XX -0.12456 -0.04229 0.12521 -0.00614 -0.08798 41 4YY 0.16205 0.16150 -0.11972 -0.00895 0.23293 42 4ZZ -0.02809 -0.20277 0.06585 0.11546 -0.14761 43 4XY -0.16668 0.12843 -0.10531 0.00389 0.28196 44 4XZ -0.11536 0.17801 -0.05613 0.09417 0.20778 45 4YZ 0.04113 0.04816 -0.10696 -0.26250 0.02639 46 4 C 1S -0.02345 -0.03992 -0.01177 -0.02482 -0.01588 47 2S -0.37514 -0.20339 0.08985 -0.03202 -0.10386 48 2PX -0.03406 -0.07651 0.03745 -0.06726 -0.00214 49 2PY -0.01031 0.01803 0.04864 0.08540 -0.04922 50 2PZ 0.03206 -0.06549 -0.04136 -0.02215 -0.01553 51 3S 1.26846 1.41802 0.12767 0.63459 0.26719 52 3PX 0.37358 0.78312 -0.10587 0.26571 0.01797 53 3PY 0.36364 0.66053 0.07191 0.16347 0.08954 54 3PZ -0.28695 -0.09463 -0.30402 -0.55907 -0.24953 55 4XX 0.00175 0.05309 -0.33062 -0.45463 -0.06025 56 4YY 0.00313 0.08202 0.06636 0.15846 -0.02235 57 4ZZ 0.04511 -0.17076 0.19399 0.23585 0.05496 58 4XY -0.24435 0.26601 -0.21780 0.26956 -0.07808 59 4XZ -0.25459 0.18041 0.04152 -0.01098 0.38915 60 4YZ 0.04672 0.06554 -0.06278 -0.07171 0.05050 61 5 C 1S 0.02351 0.03992 0.01177 0.02481 -0.01558 62 2S 0.37433 0.20344 -0.08991 0.03204 -0.10153 63 2PX 0.03414 0.07652 -0.03745 0.06727 -0.00203 64 2PY -0.00987 0.01800 0.04865 0.08540 0.04935 65 2PZ -0.03191 0.06545 0.04139 0.02214 -0.01521 66 3S -1.26820 -1.41795 -0.12775 -0.63459 0.25375 67 3PX -0.37280 -0.78307 0.10588 -0.26571 0.01701 68 3PY 0.36311 0.66066 0.07187 0.16344 -0.08535 69 3PZ 0.28628 0.09461 0.30408 0.55909 -0.24613 70 4XX -0.00192 -0.05310 0.33062 0.45471 -0.05969 71 4YY -0.00221 -0.08212 -0.06626 -0.15852 -0.02289 72 4ZZ -0.04550 0.17085 -0.19407 -0.23589 0.05486 73 4XY -0.24354 0.26601 -0.21788 0.26947 0.07794 74 4XZ 0.25488 -0.18037 -0.04159 0.01105 0.38904 75 4YZ 0.04646 0.06554 -0.06277 -0.07168 -0.05171 76 6 C 1S -0.01461 -0.00821 -0.03334 -0.03905 0.02068 77 2S -0.12995 -0.52230 0.12474 0.19493 0.06220 78 2PX 0.02982 -0.16980 -0.01414 0.00540 -0.03865 79 2PY -0.01665 0.12447 -0.07376 -0.14114 0.03833 80 2PZ 0.05601 0.09260 0.00368 0.03359 -0.02062 81 3S 0.68822 0.85522 0.58590 1.02010 -0.51494 82 3PX 0.51938 -0.48288 0.03811 0.01101 0.25531 83 3PY -0.24506 -0.85339 -0.08616 0.05642 0.29084 84 3PZ -0.06220 -0.33496 -0.01396 0.16738 0.02139 85 4XX 0.12493 0.04230 -0.12518 0.00610 -0.08818 86 4YY -0.16227 -0.16155 0.11975 0.00907 0.23281 87 4ZZ 0.02788 0.20279 -0.06589 -0.11552 -0.14679 88 4XY -0.16568 0.12844 -0.10526 0.00386 -0.28146 89 4XZ 0.11491 -0.17807 0.05617 -0.09412 0.20784 90 4YZ 0.04007 0.04823 -0.10703 -0.26251 -0.02668 91 7 H 1S -0.08432 -0.19639 0.13499 0.12543 -0.15747 92 2S 0.01274 -0.15745 -0.03152 0.07431 -0.03519 93 8 H 1S -0.05454 0.09052 -0.03150 -0.02907 -0.09927 94 2S 0.12006 0.27578 0.02318 0.12348 -0.07094 95 9 H 1S 0.05457 -0.09050 0.03152 0.02906 -0.09948 96 2S -0.12018 -0.27576 -0.02321 -0.12347 -0.07154 97 10 H 1S 0.08455 0.19640 -0.13500 -0.12551 -0.15709 98 2S -0.01286 0.15737 0.03158 -0.07432 -0.03408 99 11 H 1S 0.05335 -0.05043 -0.16664 -0.06401 0.19363 100 2S -0.07490 -0.21056 0.03673 -0.17387 -0.01349 101 12 H 1S 0.12648 0.19571 -0.05154 -0.17070 -0.17102 102 2S 0.09344 0.28624 -0.09799 0.07690 0.12019 103 13 H 1S -0.05262 0.05045 0.16660 0.06402 0.19314 104 2S 0.07509 0.21056 -0.03673 0.17385 -0.01313 105 14 H 1S -0.12709 -0.19571 0.05156 0.17067 -0.17196 106 2S -0.09287 -0.28623 0.09799 -0.07689 0.11987 107 15 C 1S -0.01974 0.02453 -0.00725 0.00429 0.00162 108 2S 0.37238 0.67831 -0.08551 -0.05181 -0.07522 109 2PX 0.04939 -0.02362 0.05379 0.07619 -0.09693 110 2PY 0.04295 -0.11354 0.00004 -0.04515 -0.01549 111 2PZ 0.13800 0.22790 0.00133 0.02508 -0.00067 112 3S 0.29149 -1.48289 0.47162 0.13145 -0.12390 113 3PX -0.08699 -0.36688 -0.19596 -0.05021 -0.38041 114 3PY -0.25147 -0.50805 0.08606 -0.42874 0.09109 115 3PZ -0.13004 -1.95501 -0.08537 0.07894 -0.14927 116 4XX -0.29747 -0.30635 -0.01741 0.03305 0.03409 117 4YY 0.16142 -0.02896 -0.02790 -0.08825 0.08284 118 4ZZ 0.06810 0.27628 0.06384 0.10621 -0.12527 119 4XY 0.11763 -0.06364 0.07034 -0.02212 0.11496 120 4XZ -0.17822 -0.06263 -0.27037 -0.15186 -0.11502 121 4YZ -0.20113 0.17741 0.19020 -0.19226 0.00929 122 16 O 1S -0.01500 -0.02876 -0.01492 -0.00082 -0.02447 123 2S 0.32230 -0.00439 0.11368 0.19744 -0.23415 124 2PX -0.12448 -0.06065 -0.03393 -0.06635 -0.01435 125 2PY 0.13265 0.05928 0.07230 0.01417 -0.00661 126 2PZ -0.02794 -0.07987 -0.07595 0.01311 0.04107 127 3S -0.32398 0.86660 0.00618 -0.36713 0.96054 128 3PX 0.23078 -0.31417 -0.09547 0.26345 -0.12235 129 3PY -0.15360 0.08029 -0.10918 0.00517 0.28043 130 3PZ 0.05395 0.21399 0.19542 -0.02526 -0.16467 131 4XX -0.03104 -0.06447 -0.06083 0.04321 0.06641 132 4YY 0.03637 -0.00380 -0.10684 0.11527 0.02429 133 4ZZ 0.04138 -0.03429 0.13853 -0.13445 -0.23118 134 4XY 0.09963 -0.08687 -0.15027 0.04242 0.08059 135 4XZ -0.15965 -0.24875 -0.06090 -0.08990 0.05977 136 4YZ -0.10804 0.02914 0.30640 -0.16484 -0.12238 137 17 C 1S 0.00005 0.00000 0.00000 0.00000 0.01268 138 2S 0.00114 -0.00003 0.00001 -0.00001 0.00457 139 2PX -0.00023 0.00000 0.00000 0.00001 0.05171 140 2PY -0.09678 -0.03998 -0.00545 -0.06832 0.00005 141 2PZ -0.00006 0.00000 -0.00001 0.00000 0.05182 142 3S -0.00204 0.00010 -0.00001 -0.00003 -0.45768 143 3PX 0.00266 -0.00005 0.00005 0.00000 0.25055 144 3PY 0.13189 0.07862 0.06554 0.03912 -0.00001 145 3PZ 0.00024 -0.00003 0.00001 0.00006 0.25837 146 4XX 0.00041 0.00000 -0.00001 0.00001 0.37014 147 4YY -0.00055 0.00002 -0.00005 0.00003 0.03564 148 4ZZ 0.00019 -0.00002 0.00005 -0.00003 -0.40559 149 4XY -0.00941 -0.21888 -0.42001 0.20123 -0.00023 150 4XZ -0.00139 0.00002 -0.00006 -0.00003 -0.22920 151 4YZ -0.26080 0.06189 0.37497 -0.27543 0.00028 152 18 C 1S 0.01967 -0.02454 0.00726 -0.00429 0.00150 153 2S -0.37449 -0.67843 0.08555 0.05179 -0.07704 154 2PX -0.05018 0.02369 -0.05383 -0.07624 -0.09628 155 2PY 0.04333 -0.11349 0.00003 -0.04515 0.01555 156 2PZ -0.13833 -0.22790 -0.00133 -0.02510 -0.00109 157 3S -0.28836 1.48326 -0.47186 -0.13163 -0.12027 158 3PX 0.08697 0.36681 0.19603 0.05017 -0.37910 159 3PY -0.25231 -0.50829 0.08604 -0.42883 -0.09231 160 3PZ 0.13270 1.95526 0.08528 -0.07900 -0.14680 161 4XX 0.29811 0.30639 0.01739 -0.03307 0.03384 162 4YY -0.16119 0.02886 0.02788 0.08831 0.08294 163 4ZZ -0.06884 -0.27623 -0.06380 -0.10624 -0.12472 164 4XY 0.11778 -0.06369 0.07033 -0.02211 -0.11446 165 4XZ 0.17855 0.06246 0.27049 0.15189 -0.11526 166 4YZ -0.20050 0.17758 0.19021 -0.19225 -0.01006 167 19 H 1S 0.00009 0.00001 -0.00001 -0.00001 0.23480 168 2S 0.00018 -0.00001 0.00000 -0.00002 -0.19084 169 20 H 1S -0.00092 0.00000 -0.00003 -0.00001 -0.21454 170 2S -0.00057 0.00000 -0.00001 0.00002 0.08283 171 21 O 1S 0.01493 0.02876 0.01492 0.00082 -0.02443 172 2S -0.32250 0.00449 -0.11373 -0.19751 -0.23321 173 2PX 0.12521 0.06061 0.03398 0.06636 -0.01458 174 2PY 0.13221 0.05926 0.07228 0.01418 0.00655 175 2PZ 0.02841 0.07987 0.07597 -0.01309 0.04096 176 3S 0.32580 -0.86696 -0.00603 0.36737 0.95745 177 3PX -0.23149 0.31429 0.09535 -0.26351 -0.12095 178 3PY -0.15401 0.08042 -0.10919 0.00511 -0.27998 179 3PZ -0.05414 -0.21399 -0.19544 0.02518 -0.16445 180 4XX 0.03050 0.06446 0.06077 -0.04322 0.06630 181 4YY -0.03640 0.00382 0.10679 -0.11523 0.02470 182 4ZZ -0.04114 0.03433 -0.13844 0.13438 -0.23111 183 4XY 0.10041 -0.08697 -0.15022 0.04242 -0.08092 184 4XZ 0.16047 0.24871 0.06093 0.08996 0.05967 185 4YZ -0.10767 0.02913 0.30644 -0.16485 0.12283 186 22 H 1S 0.05817 0.49077 0.14449 0.01201 0.03286 187 2S 0.11453 0.49975 0.02896 0.10474 -0.06346 188 23 H 1S -0.05723 -0.49070 -0.14449 -0.01200 0.03337 189 2S -0.11387 -0.49969 -0.02896 -0.10471 -0.06453 156 157 158 159 160 V V V V V Eigenvalues -- 2.37325 2.39143 2.41206 2.44101 2.46286 1 1 C 1S -0.01386 0.01637 -0.01797 0.03175 -0.00649 2 2S 0.12888 -0.01187 -0.03770 0.00339 -0.13622 3 2PX 0.09624 -0.10529 0.06993 0.02921 0.00257 4 2PY -0.04048 -0.06644 -0.03273 0.17956 0.13422 5 2PZ 0.08716 -0.00608 -0.04942 0.00708 0.02232 6 3S 1.70064 -0.22526 1.26878 0.10971 -0.10194 7 3PX 0.73218 -0.22417 0.60389 0.39567 0.13856 8 3PY -0.50887 0.03644 -0.43929 -0.07063 -0.42033 9 3PZ 0.37133 -0.04661 0.02197 0.12565 0.07633 10 4XX 0.09720 -0.19972 0.10055 0.00233 -0.26765 11 4YY 0.05518 0.00137 0.05007 -0.22227 0.21139 12 4ZZ -0.17409 0.22286 -0.16306 0.26612 -0.00173 13 4XY 0.15781 -0.17971 -0.28156 -0.21283 0.08316 14 4XZ -0.10786 0.01832 0.02962 -0.17146 -0.06218 15 4YZ -0.22255 -0.01084 0.60951 0.07639 0.07302 16 2 C 1S 0.01386 0.01637 0.01797 -0.03174 -0.00651 17 2S -0.12766 -0.01191 0.03768 -0.00332 -0.13629 18 2PX -0.09591 -0.10531 -0.06993 -0.02922 0.00251 19 2PY -0.04003 0.06645 -0.03273 0.17963 -0.13411 20 2PZ -0.08697 -0.00610 0.04941 -0.00710 0.02229 21 3S -1.70026 -0.22572 -1.26876 -0.10986 -0.10234 22 3PX -0.73252 -0.22441 -0.60392 -0.39583 0.13805 23 3PY -0.50981 -0.03657 -0.43923 -0.07071 0.42039 24 3PZ -0.37129 -0.04666 -0.02200 -0.12575 0.07619 25 4XX -0.09672 -0.19976 -0.10057 -0.00230 -0.26769 26 4YY -0.05623 0.00133 -0.05005 0.22225 0.21155 27 4ZZ 0.17464 0.22294 0.16307 -0.26611 -0.00187 28 4XY 0.15795 0.17973 -0.28157 -0.21273 -0.08321 29 4XZ 0.10826 0.01841 -0.02957 0.17143 -0.06208 30 4YZ -0.22261 0.01080 0.60951 0.07645 -0.07278 31 3 C 1S -0.06131 -0.01176 -0.04593 -0.03564 0.01351 32 2S -1.11223 -0.05928 -0.42125 -0.75075 0.16322 33 2PX -0.08454 -0.09673 -0.12135 0.13917 -0.04778 34 2PY -0.19278 0.03712 -0.01714 -0.14711 0.04247 35 2PZ 0.05549 -0.02749 0.12853 0.03036 0.01893 36 3S 3.28571 0.27358 1.87954 2.41360 -0.68724 37 3PX -0.13362 -0.00466 -0.07859 0.25304 -0.53205 38 3PY 1.90090 0.24607 0.82190 1.31539 -0.65423 39 3PZ 0.24057 -0.27892 0.43354 0.30440 -0.15551 40 4XX -0.05000 0.04141 -0.06780 0.07985 -0.39624 41 4YY -0.04137 -0.23907 -0.05753 -0.05187 0.44315 42 4ZZ 0.25748 0.22648 0.15706 0.09256 -0.05279 43 4XY -0.13929 0.05701 -0.06734 0.13855 -0.23462 44 4XZ 0.03020 0.24925 0.02782 -0.04821 0.07357 45 4YZ 0.09749 -0.31321 0.02318 0.08265 -0.15833 46 4 C 1S 0.09668 0.00250 0.06666 0.03375 -0.00978 47 2S 0.74059 0.08149 0.57583 -0.15746 0.22521 48 2PX 0.03360 0.01582 0.01416 -0.03226 -0.00384 49 2PY -0.04807 0.04921 -0.06807 -0.09222 0.01625 50 2PZ 0.10252 0.01142 0.03292 0.15911 -0.09417 51 3S -4.31645 -0.05484 -2.87671 -1.23149 0.10743 52 3PX -0.29112 -0.05420 -0.28481 0.75086 0.05443 53 3PY -1.32848 -0.08007 -0.63281 -0.25186 -0.00728 54 3PZ 1.12982 0.01945 0.96596 0.30916 -0.10884 55 4XX 0.20165 0.06160 0.27500 0.33499 -0.04514 56 4YY -0.17876 -0.07855 -0.15123 -0.24628 -0.10120 57 4ZZ -0.04443 0.01626 -0.14606 0.02781 0.05318 58 4XY 0.02135 -0.04964 0.08464 -0.19179 -0.04382 59 4XZ -0.01442 0.28969 -0.17948 0.26397 -0.04026 60 4YZ 0.35894 -0.06390 -0.08265 -0.12603 0.01566 61 5 C 1S -0.09673 0.00247 -0.06666 -0.03374 -0.00982 62 2S -0.74095 0.08118 -0.57587 0.15734 0.22508 63 2PX -0.03362 0.01580 -0.01417 0.03226 -0.00381 64 2PY -0.04789 -0.04923 -0.06806 -0.09220 -0.01631 65 2PZ -0.10254 0.01139 -0.03291 -0.15905 -0.09430 66 3S 4.31717 -0.05324 2.87675 1.23140 0.10935 67 3PX 0.29103 -0.05401 0.28473 -0.75094 0.05342 68 3PY -1.32877 0.07960 -0.63279 -0.25177 0.00687 69 3PZ -1.13062 0.01899 -0.96600 -0.30909 -0.10929 70 4XX -0.20178 0.06150 -0.27497 -0.33500 -0.04536 71 4YY 0.17868 -0.07849 0.15124 0.24641 -0.10103 72 4ZZ 0.04456 0.01633 0.14603 -0.02786 0.05320 73 4XY 0.02163 0.04964 0.08469 -0.19173 0.04346 74 4XZ 0.01562 0.28967 0.17941 -0.26401 -0.04066 75 4YZ 0.35878 0.06392 -0.08268 -0.12596 -0.01566 76 6 C 1S 0.06137 -0.01174 0.04593 0.03563 0.01355 77 2S 1.11250 -0.05895 0.42130 0.75065 0.16397 78 2PX 0.08442 -0.09672 0.12138 -0.13920 -0.04790 79 2PY -0.19267 -0.03717 -0.01714 -0.14709 -0.04260 80 2PZ -0.05554 -0.02756 -0.12853 -0.03038 0.01894 81 3S -3.28722 0.27240 -1.87947 -2.41329 -0.68973 82 3PX 0.13462 -0.00474 0.07867 -0.25290 -0.53174 83 3PY 1.90176 -0.24547 0.82191 1.31510 0.65571 84 3PZ -0.24021 -0.27900 -0.43348 -0.30427 -0.15587 85 4XX 0.04966 0.04143 0.06779 -0.07964 -0.39623 86 4YY 0.04216 -0.23906 0.05753 0.05160 0.44309 87 4ZZ -0.25799 0.22642 -0.15707 -0.09248 -0.05287 88 4XY -0.14019 -0.05706 -0.06729 0.13857 0.23479 89 4XZ -0.02948 0.24922 -0.02786 0.04822 0.07363 90 4YZ 0.09732 0.31318 0.02313 0.08257 0.15839 91 7 H 1S 0.10246 0.17106 0.02183 0.07255 -0.29932 92 2S 0.35135 0.01403 0.11316 0.25930 -0.12854 93 8 H 1S -0.06501 -0.06021 0.00477 -0.06816 0.18392 94 2S -0.19314 -0.05731 -0.14894 -0.13654 0.07762 95 9 H 1S 0.06471 -0.06019 -0.00478 0.06808 0.18401 96 2S 0.19291 -0.05725 0.14895 0.13649 0.07773 97 10 H 1S -0.10299 0.17104 -0.02183 -0.07239 -0.29938 98 2S -0.35141 0.01393 -0.11315 -0.25924 -0.12879 99 11 H 1S -0.16268 0.08694 0.08070 -0.22531 0.01436 100 2S 0.11874 -0.02982 0.05654 -0.19158 0.01579 101 12 H 1S -0.27746 -0.14064 -0.20208 0.33532 -0.02355 102 2S -0.09575 0.10150 -0.08055 0.12353 0.07866 103 13 H 1S 0.16325 0.08697 -0.08073 0.22528 0.01482 104 2S -0.11877 -0.02988 -0.05654 0.19156 0.01599 105 14 H 1S 0.27693 -0.14055 0.20210 -0.33529 -0.02395 106 2S 0.09613 0.10155 0.08054 -0.12357 0.07856 107 15 C 1S -0.03703 0.00989 -0.04166 0.03116 -0.03548 108 2S -0.52573 -0.30790 -0.38906 0.52915 -0.02034 109 2PX 0.22375 0.08431 0.14359 0.17717 -0.02250 110 2PY -0.00604 -0.10923 0.04921 0.01991 -0.10481 111 2PZ -0.12736 -0.02417 -0.04877 0.09055 0.06704 112 3S 0.98173 0.11621 1.25457 -2.23033 0.76871 113 3PX 0.44343 0.12952 -0.02267 0.20613 -0.08245 114 3PY 0.41232 0.07803 0.51345 -0.65169 0.02671 115 3PZ 0.71060 0.29167 0.40704 -1.33955 0.67663 116 4XX -0.07564 -0.10291 -0.06446 0.13054 -0.13331 117 4YY 0.04136 0.18618 0.10654 0.03899 -0.09546 118 4ZZ 0.14581 0.07732 -0.00357 -0.26970 0.19861 119 4XY -0.13048 -0.00555 0.13153 0.02504 0.07949 120 4XZ -0.06352 0.16150 0.00983 -0.06558 -0.01165 121 4YZ 0.25528 -0.19563 0.06900 0.02499 -0.20386 122 16 O 1S 0.01143 -0.00314 0.00829 -0.00926 0.01135 123 2S 0.29407 0.11324 0.12760 0.11086 0.20661 124 2PX -0.07258 -0.00212 -0.03404 -0.03322 -0.03915 125 2PY 0.02418 0.02614 0.02390 0.04458 0.02962 126 2PZ -0.04128 0.02456 -0.04921 -0.02650 0.01904 127 3S -0.94305 -0.20502 -0.46231 0.23504 -0.61398 128 3PX 0.41007 0.15968 0.15136 -0.13439 0.23806 129 3PY -0.15633 -0.00346 -0.15675 -0.07147 -0.15311 130 3PZ 0.09254 0.00843 0.09457 0.12351 -0.12703 131 4XX -0.03445 -0.29063 -0.11592 0.20050 -0.19986 132 4YY 0.10974 0.06330 -0.04432 -0.06559 0.06646 133 4ZZ 0.03368 0.22017 0.23672 -0.18931 0.23310 134 4XY 0.10545 -0.12772 0.02107 0.07840 0.11925 135 4XZ -0.04374 0.14177 0.03754 -0.32854 0.06183 136 4YZ -0.10164 0.09841 0.12961 0.01416 -0.22905 137 17 C 1S 0.00002 0.00641 0.00000 0.00000 0.00038 138 2S 0.00000 0.07528 0.00002 -0.00004 0.14806 139 2PX 0.00009 0.01292 -0.00001 0.00002 -0.07124 140 2PY -0.03276 0.00001 0.02118 -0.07962 0.00002 141 2PZ 0.00008 0.01000 0.00000 0.00001 -0.05451 142 3S -0.00076 -0.21159 0.00000 -0.00001 0.11340 143 3PX 0.00039 0.19690 0.00001 -0.00006 0.18876 144 3PY -0.01393 -0.00001 -0.02709 -0.03857 -0.00004 145 3PZ 0.00043 0.02175 -0.00002 -0.00002 -0.03459 146 4XX 0.00067 -0.28098 -0.00001 -0.00008 0.28380 147 4YY 0.00008 -0.11858 -0.00002 0.00000 0.05001 148 4ZZ -0.00076 0.38704 0.00003 0.00009 -0.34863 149 4XY 0.13525 0.00001 -0.11484 0.15102 0.00005 150 4XZ -0.00036 -0.10039 0.00002 0.00005 -0.08974 151 4YZ -0.12390 -0.00003 0.20513 -0.13377 0.00005 152 18 C 1S 0.03704 0.00990 0.04166 -0.03115 -0.03554 153 2S 0.52572 -0.30771 0.38917 -0.52915 -0.02058 154 2PX -0.22412 0.08425 -0.14360 -0.17717 -0.02258 155 2PY -0.00607 0.10927 0.04917 0.01989 0.10474 156 2PZ 0.12737 -0.02409 0.04877 -0.09056 0.06712 157 3S -0.98232 0.11578 -1.25471 2.23025 0.77162 158 3PX -0.44471 0.12935 0.02275 -0.20610 -0.08223 159 3PY 0.41217 -0.07766 0.51348 -0.65185 -0.02816 160 3PZ -0.71130 0.29137 -0.40709 1.33928 0.67721 161 4XX 0.07569 -0.10287 0.06448 -0.13044 -0.13339 162 4YY -0.04116 0.18604 -0.10658 -0.03898 -0.09518 163 4ZZ -0.14618 0.07738 0.00356 0.26964 0.19841 164 4XY -0.13084 0.00555 0.13157 0.02511 -0.07942 165 4XZ 0.06317 0.16146 -0.00978 0.06556 -0.01167 166 4YZ 0.25514 0.19576 0.06892 0.02484 0.20365 167 19 H 1S 0.00042 -0.19008 0.00000 -0.00006 0.21132 168 2S -0.00034 0.10748 0.00001 0.00004 -0.12134 169 20 H 1S -0.00037 0.07596 0.00001 0.00007 -0.22335 170 2S 0.00016 -0.10038 -0.00001 0.00000 -0.03599 171 21 O 1S -0.01151 -0.00314 -0.00828 0.00926 0.01136 172 2S -0.29493 0.11320 -0.12761 -0.11095 0.20671 173 2PX 0.07254 -0.00211 0.03405 0.03325 -0.03913 174 2PY 0.02421 -0.02613 0.02390 0.04458 -0.02966 175 2PZ 0.04141 0.02456 0.04921 0.02649 0.01901 176 3S 0.94646 -0.20479 0.46231 -0.23488 -0.61455 177 3PX -0.41058 0.15960 -0.15142 0.13430 0.23825 178 3PY -0.15730 0.00339 -0.15671 -0.07148 0.15330 179 3PZ -0.09309 0.00843 -0.09456 -0.12341 -0.12686 180 4XX 0.03476 -0.29060 0.11598 -0.20038 -0.19983 181 4YY -0.10967 0.06332 0.04426 0.06554 0.06647 182 4ZZ -0.03454 0.22009 -0.23671 0.18921 0.23315 183 4XY 0.10515 0.12776 0.02109 0.07839 -0.11928 184 4XZ 0.04392 0.14174 -0.03755 0.32847 0.06171 185 4YZ -0.10119 -0.09842 0.12963 0.01400 0.22898 186 22 H 1S 0.14036 0.07937 0.07392 -0.03098 0.02237 187 2S -0.33196 0.09849 -0.19715 0.38738 0.21966 188 23 H 1S -0.14033 0.07936 -0.07394 0.03096 0.02241 189 2S 0.33167 0.09866 0.19711 -0.38745 0.21954 161 162 163 164 165 V V V V V Eigenvalues -- 2.46849 2.48832 2.54473 2.57263 2.62366 1 1 C 1S 0.02338 0.00298 -0.02550 0.05146 0.02070 2 2S -0.05274 -0.06315 -0.22380 0.47926 0.10118 3 2PX -0.11870 -0.02336 0.01821 0.07138 -0.05333 4 2PY -0.07547 0.02715 0.01459 0.09933 -0.04604 5 2PZ -0.06652 -0.00720 0.02846 0.04543 -0.03703 6 3S -0.34358 -0.33590 2.55991 -2.28225 -0.47798 7 3PX -0.30215 -0.34151 1.17500 -0.89483 -0.32546 8 3PY 0.14773 -0.20466 -0.91082 0.93911 0.01514 9 3PZ -0.16199 -0.05032 0.66707 -0.36900 -0.15202 10 4XX -0.04162 -0.00991 0.11214 -0.13375 -0.13216 11 4YY 0.04077 -0.01971 0.00068 -0.17060 0.05503 12 4ZZ 0.06860 0.04423 -0.08781 0.24317 0.05588 13 4XY -0.13479 0.02813 0.04695 0.18139 -0.08148 14 4XZ -0.07851 -0.03091 0.11957 -0.23904 -0.11122 15 4YZ -0.06461 -0.28473 -0.17679 -0.02638 -0.01921 16 2 C 1S 0.02338 -0.00300 0.02551 -0.05146 0.02073 17 2S -0.05261 0.06311 0.22381 -0.47928 0.10146 18 2PX -0.11864 0.02343 -0.01824 -0.07139 -0.05330 19 2PY 0.07549 0.02701 0.01461 0.09936 0.04600 20 2PZ -0.06648 0.00725 -0.02847 -0.04544 -0.03702 21 3S -0.34321 0.33592 -2.56012 2.28225 -0.47962 22 3PX -0.30187 0.34171 -1.17525 0.89490 -0.32608 23 3PY -0.14778 -0.20429 -0.91069 0.93890 -0.01579 24 3PZ -0.16188 0.05041 -0.66719 0.36901 -0.15235 25 4XX -0.04159 0.00973 -0.11214 0.13381 -0.13221 26 4YY 0.04073 0.01987 -0.00065 0.17057 0.05491 27 4ZZ 0.06859 -0.04431 0.08780 -0.24318 0.05600 28 4XY 0.13476 0.02801 0.04699 0.18141 0.08141 29 4XZ -0.07851 0.03084 -0.11963 0.23906 -0.11136 30 4YZ 0.06455 -0.28480 -0.17677 -0.02637 0.01919 31 3 C 1S -0.03442 0.00792 -0.08499 0.00529 -0.01101 32 2S -0.16425 0.25358 -0.73190 -0.47261 -0.10702 33 2PX -0.02445 -0.01219 0.01213 0.14176 -0.09983 34 2PY -0.00268 0.04266 -0.04404 -0.11089 -0.01945 35 2PZ -0.00632 0.06053 -0.11450 0.00923 0.00652 36 3S 0.98199 -0.64986 3.52356 0.74344 0.45643 37 3PX -0.02988 0.68445 0.29220 0.37935 -0.31581 38 3PY 0.87105 -0.47851 1.63682 0.47601 0.37990 39 3PZ 0.18203 -0.28263 -0.17765 0.02978 0.17051 40 4XX 0.22272 -0.00054 0.03046 -0.01600 -0.07080 41 4YY -0.52146 -0.08638 -0.13733 0.18903 -0.07044 42 4ZZ 0.30076 0.01625 0.15978 -0.00499 0.16067 43 4XY -0.09169 0.01398 0.06915 0.16709 -0.25169 44 4XZ 0.09684 -0.00286 -0.05641 -0.01602 0.20377 45 4YZ 0.00805 -0.00273 -0.22643 0.05107 0.03136 46 4 C 1S 0.02467 -0.00743 -0.01549 0.03205 0.00732 47 2S -0.06275 -0.19361 -0.28034 0.06161 -0.18675 48 2PX 0.01170 0.02820 -0.01514 -0.03263 -0.02499 49 2PY 0.04452 -0.01456 0.06242 -0.08792 -0.02067 50 2PZ 0.13400 -0.00963 0.16742 0.02214 0.10827 51 3S -0.51022 0.85932 -0.12003 -1.05029 -0.15539 52 3PX -0.01680 -0.97878 0.16012 0.22597 0.16735 53 3PY -0.02408 0.13797 0.41585 -0.55526 0.10133 54 3PZ 0.28058 -0.14609 0.02466 0.24284 -0.00247 55 4XX 0.17616 0.04742 -0.03411 0.14683 0.10095 56 4YY 0.06737 -0.04029 0.16187 -0.25753 0.03621 57 4ZZ -0.15504 0.05315 -0.08433 0.16222 -0.05953 58 4XY 0.01237 0.38353 -0.04044 0.18727 -0.00135 59 4XZ -0.03295 -0.39933 0.08642 -0.18452 -0.08319 60 4YZ -0.09604 -0.18487 -0.30451 0.17082 -0.06237 61 5 C 1S 0.02469 0.00741 0.01550 -0.03203 0.00732 62 2S -0.06257 0.19380 0.28027 -0.06166 -0.18671 63 2PX 0.01168 -0.02820 0.01514 0.03262 -0.02501 64 2PY -0.04452 -0.01454 0.06243 -0.08794 0.02068 65 2PZ 0.13405 0.00948 -0.16739 -0.02205 0.10824 66 3S -0.51153 -0.85891 0.12000 1.04995 -0.15543 67 3PX -0.01618 0.97886 -0.16006 -0.22601 0.16755 68 3PY 0.02438 0.13784 0.41589 -0.55526 -0.10119 69 3PZ 0.28090 0.14581 -0.02463 -0.24268 -0.00253 70 4XX 0.17620 -0.04750 0.03410 -0.14667 0.10091 71 4YY 0.06734 0.04011 -0.16181 0.25755 0.03619 72 4ZZ -0.15507 -0.05300 0.08432 -0.16234 -0.05947 73 4XY -0.01216 0.38358 -0.04048 0.18733 0.00132 74 4XZ -0.03271 0.39930 -0.08649 0.18454 -0.08316 75 4YZ 0.09593 -0.18500 -0.30452 0.17090 0.06227 76 6 C 1S -0.03445 -0.00789 0.08498 -0.00530 -0.01100 77 2S -0.16471 -0.25335 0.73176 0.47254 -0.10712 78 2PX -0.02440 0.01214 -0.01218 -0.14178 -0.09978 79 2PY 0.00276 0.04263 -0.04400 -0.11086 0.01952 80 2PZ -0.00635 -0.06054 0.11450 -0.00919 0.00654 81 3S 0.98338 0.64865 -3.52340 -0.74344 0.45602 82 3PX -0.03032 -0.68502 -0.29214 -0.37937 -0.31572 83 3PY -0.87195 -0.47749 1.63655 0.47574 -0.37979 84 3PZ 0.18218 0.28243 0.17772 -0.02942 0.17037 85 4XX 0.22272 0.00013 -0.03035 0.01606 -0.07076 86 4YY -0.52140 0.08700 0.13720 -0.18925 -0.07040 87 4ZZ 0.30082 -0.01649 -0.15978 0.00519 0.16063 88 4XY 0.09161 0.01418 0.06919 0.16710 0.25156 89 4XZ 0.09686 0.00285 0.05637 0.01608 0.20374 90 4YZ -0.00812 -0.00258 -0.22640 0.05093 -0.03139 91 7 H 1S 0.36936 0.01534 0.06890 -0.06003 0.05969 92 2S 0.16402 -0.07599 0.27305 0.07345 0.11054 93 8 H 1S -0.08816 0.03070 -0.00276 -0.14216 0.00548 94 2S -0.08845 0.01452 -0.40840 0.38261 -0.10186 95 9 H 1S -0.08820 -0.03051 0.00275 0.14211 0.00540 96 2S -0.08848 -0.01442 0.40835 -0.38262 -0.10160 97 10 H 1S 0.36938 -0.01577 -0.06880 0.06018 0.05967 98 2S 0.16418 0.07578 -0.27298 -0.07334 0.11058 99 11 H 1S -0.05163 0.52790 -0.03194 0.07499 -0.03514 100 2S 0.00471 0.12737 -0.18875 -0.09622 0.10716 101 12 H 1S -0.01943 -0.35320 0.08943 -0.13710 -0.02749 102 2S 0.04326 -0.08439 -0.07958 0.24125 0.01539 103 13 H 1S -0.05197 -0.52785 0.03192 -0.07501 -0.03521 104 2S 0.00462 -0.12737 0.18877 0.09623 0.10712 105 14 H 1S -0.01924 0.35320 -0.08941 0.13707 -0.02750 106 2S 0.04333 0.08444 0.07956 -0.24125 0.01550 107 15 C 1S 0.00671 -0.04663 0.04934 0.07496 -0.00428 108 2S 0.11688 0.03257 0.56494 0.80655 0.19329 109 2PX 0.12836 0.05874 0.25434 0.01791 -0.12138 110 2PY 0.06792 0.09583 -0.04500 -0.14475 0.07497 111 2PZ 0.01232 0.04827 0.05094 0.05642 0.03446 112 3S -0.27618 1.28239 -2.76035 -3.47927 -0.30549 113 3PX 0.03613 0.55751 0.72266 0.51451 -0.44622 114 3PY -0.16467 1.07893 -0.54576 -1.34930 -0.29557 115 3PZ -0.24861 0.01854 -0.97047 -0.41821 -0.38713 116 4XX -0.08662 0.02794 -0.15599 0.12735 -0.08218 117 4YY -0.04356 0.29123 -0.17645 -0.41333 -0.03707 118 4ZZ 0.13793 -0.42536 0.27414 0.16966 0.06228 119 4XY 0.00935 0.05262 0.24239 0.13287 -0.04092 120 4XZ 0.12814 0.00927 0.40167 0.11672 -0.38792 121 4YZ 0.09334 0.17661 0.12102 -0.28963 -0.02030 122 16 O 1S 0.00419 0.00816 -0.00139 0.01999 -0.03892 123 2S 0.13388 0.16907 0.26851 0.04562 -0.69686 124 2PX -0.02240 0.00441 -0.07589 0.01554 -0.02731 125 2PY 0.01836 0.05621 0.05673 -0.05221 -0.08662 126 2PZ 0.01404 -0.04616 -0.01587 -0.02958 -0.04792 127 3S -0.36130 -0.57157 -0.27999 -0.18070 2.21921 128 3PX 0.04594 0.10967 0.04198 -0.21221 -0.16001 129 3PY -0.17023 -0.26966 -0.29082 -0.02403 0.99655 130 3PZ -0.13245 0.20652 -0.00146 -0.00903 0.17244 131 4XX 0.03203 0.12921 -0.06826 -0.10661 -0.15116 132 4YY -0.02027 -0.05088 -0.19667 -0.11851 0.45081 133 4ZZ 0.00346 -0.00923 0.21825 0.28687 -0.45810 134 4XY 0.22293 0.09971 0.27970 -0.13020 -0.02796 135 4XZ -0.02459 -0.22124 0.01155 -0.08749 -0.00209 136 4YZ -0.30482 0.10956 -0.05173 0.01923 0.18753 137 17 C 1S -0.02162 0.00001 0.00000 0.00001 0.05608 138 2S -0.04072 0.00008 -0.00004 -0.00006 -0.48768 139 2PX -0.05179 -0.00002 0.00002 0.00003 0.36434 140 2PY 0.00000 -0.04609 -0.08022 -0.13239 0.00001 141 2PZ -0.08197 0.00000 0.00001 0.00003 0.34495 142 3S 0.66333 -0.00016 -0.00006 -0.00013 -1.60192 143 3PX -0.35057 0.00019 -0.00001 0.00002 0.61608 144 3PY 0.00002 0.00887 -0.12111 -0.30593 -0.00001 145 3PZ 0.02434 -0.00003 0.00003 0.00001 0.44321 146 4XX 0.56382 -0.00005 0.00003 -0.00001 -0.07533 147 4YY 0.00273 0.00002 0.00000 -0.00004 0.19151 148 4ZZ -0.57945 0.00002 -0.00001 0.00007 0.01551 149 4XY -0.00003 -0.00770 0.22835 0.08652 0.00000 150 4XZ 0.04303 -0.00004 -0.00001 -0.00002 -0.48396 151 4YZ 0.00000 -0.02548 0.06422 0.39520 0.00000 152 18 C 1S 0.00675 0.04660 -0.04933 -0.07496 -0.00428 153 2S 0.11698 -0.03269 -0.56483 -0.80663 0.19347 154 2PX 0.12841 -0.05882 -0.25439 -0.01794 -0.12134 155 2PY -0.06787 0.09596 -0.04503 -0.14477 -0.07497 156 2PZ 0.01228 -0.04821 -0.05095 -0.05645 0.03449 157 3S -0.27764 -1.28140 2.76026 3.47946 -0.30551 158 3PX 0.03604 -0.55764 -0.72272 -0.51475 -0.44581 159 3PY 0.16558 1.07891 -0.54584 -1.34924 0.29556 160 3PZ -0.24862 -0.01773 0.97028 0.41797 -0.38694 161 4XX -0.08663 -0.02796 0.15598 -0.12731 -0.08219 162 4YY -0.04376 -0.29133 0.17641 0.41338 -0.03703 163 4ZZ 0.13819 0.42546 -0.27407 -0.16971 0.06226 164 4XY -0.00940 0.05255 0.24249 0.13290 0.04084 165 4XZ 0.12817 -0.00936 -0.40165 -0.11681 -0.38780 166 4YZ -0.09328 0.17671 0.12102 -0.28957 0.02027 167 19 H 1S 0.23069 0.00002 0.00001 -0.00001 0.09726 168 2S -0.25928 0.00003 -0.00001 0.00001 -0.00916 169 20 H 1S -0.27362 -0.00001 0.00000 0.00001 0.03648 170 2S 0.17985 -0.00008 0.00002 0.00001 0.01249 171 21 O 1S 0.00419 -0.00815 0.00138 -0.02000 -0.03892 172 2S 0.13388 -0.16898 -0.26864 -0.04576 -0.69667 173 2PX -0.02243 -0.00443 0.07591 -0.01554 -0.02734 174 2PY -0.01834 0.05619 0.05674 -0.05220 0.08660 175 2PZ 0.01404 0.04618 0.01587 0.02956 -0.04792 176 3S -0.36116 0.57129 0.28036 0.18113 2.21871 177 3PX 0.04594 -0.10951 -0.04208 0.21217 -0.15988 178 3PY 0.17016 -0.26962 -0.29092 -0.02422 -0.99639 179 3PZ -0.13252 -0.20657 0.00144 0.00907 0.17235 180 4XX 0.03191 -0.12936 0.06831 0.10663 -0.15119 181 4YY -0.02034 0.05092 0.19669 0.11857 0.45077 182 4ZZ 0.00360 0.00941 -0.21837 -0.28697 -0.45804 183 4XY -0.22293 0.09971 0.27969 -0.13021 0.02788 184 4XZ -0.02450 0.22130 -0.01153 0.08748 -0.00212 185 4YZ 0.30487 0.10957 -0.05167 0.01923 -0.18741 186 22 H 1S -0.13097 -0.06913 0.12969 -0.21251 -0.09716 187 2S -0.03094 -0.00493 0.07914 0.08412 -0.08654 188 23 H 1S -0.13095 0.06921 -0.12974 0.21247 -0.09720 189 2S -0.03097 0.00511 -0.07915 -0.08415 -0.08660 166 167 168 169 170 V V V V V Eigenvalues -- 2.66995 2.67635 2.69538 2.70678 2.72702 1 1 C 1S -0.06718 0.02039 -0.03336 -0.03452 0.02420 2 2S -0.28389 0.07909 -0.44046 -0.14478 0.15379 3 2PX 0.04409 -0.05850 -0.06994 0.12288 -0.05351 4 2PY -0.10869 -0.03707 -0.11863 0.10633 -0.07851 5 2PZ 0.02175 -0.03168 -0.02381 0.07037 -0.03738 6 3S 3.63332 -0.52124 2.27189 0.77232 -2.24278 7 3PX 1.51052 -0.30674 0.78971 0.39786 -1.05512 8 3PY -1.17838 -0.06944 -1.13204 0.15515 0.76314 9 3PZ 0.79779 -0.10680 0.44232 0.25342 -0.62872 10 4XX 0.19238 -0.07481 -0.00050 0.15089 0.03630 11 4YY 0.18270 0.05566 0.23877 -0.02543 0.11982 12 4ZZ -0.39219 0.00599 -0.08292 -0.07523 -0.11923 13 4XY -0.00194 -0.06374 -0.21694 0.21018 0.15289 14 4XZ 0.23696 -0.16415 0.18983 0.26703 -0.22645 15 4YZ -0.19738 -0.04167 -0.07737 0.13189 -0.11091 16 2 C 1S 0.06708 0.02070 0.03335 -0.03459 -0.02416 17 2S 0.28347 0.08027 0.44047 -0.14491 -0.15361 18 2PX -0.04383 -0.05873 0.06995 0.12295 0.05335 19 2PY -0.10887 0.03657 -0.11863 -0.10615 -0.07837 20 2PZ -0.02160 -0.03179 0.02383 0.07043 0.03728 21 3S -3.63076 -0.53766 -2.27172 0.77648 2.24186 22 3PX -1.50915 -0.31354 -0.78978 0.39938 1.05471 23 3PY -1.17847 0.06424 -1.13198 -0.15364 0.76313 24 3PZ -0.79731 -0.11038 -0.44233 0.25431 0.62845 25 4XX -0.19202 -0.07566 0.00048 0.15062 -0.03641 26 4YY -0.18292 0.05480 -0.23876 -0.02508 -0.11982 27 4ZZ 0.39213 0.00781 0.08293 -0.07537 0.11929 28 4XY -0.00225 0.06378 -0.21698 -0.21005 0.15312 29 4XZ -0.23619 -0.16521 -0.18981 0.26740 0.22613 30 4YZ -0.19758 0.04083 -0.07738 -0.13206 -0.11077 31 3 C 1S -0.03665 -0.00816 -0.00363 -0.00262 0.06072 32 2S -0.63084 -0.06777 0.26598 -0.07177 0.88281 33 2PX -0.18126 0.04745 -0.02077 0.17782 0.01714 34 2PY -0.06956 -0.00988 0.08851 -0.02247 0.12374 35 2PZ -0.05344 -0.23736 -0.07760 0.04830 0.09137 36 3S 2.32970 0.39392 0.24798 0.07006 -3.16102 37 3PX -0.37827 0.06533 -0.13762 0.72625 -0.04683 38 3PY 1.36906 0.24319 -0.02790 0.01770 -1.78380 39 3PZ -0.30113 -0.88270 0.14371 0.23493 -0.24386 40 4XX -0.04665 0.47119 -0.01102 -0.23976 -0.28834 41 4YY 0.12272 -0.01994 -0.16393 -0.04642 -0.04525 42 4ZZ 0.08744 -0.43589 0.04081 0.30572 0.12709 43 4XY -0.09440 -0.00761 -0.22395 0.38653 0.08137 44 4XZ 0.31371 -0.22053 -0.11255 -0.46644 0.12580 45 4YZ -0.15847 -0.45800 -0.01606 0.05877 -0.16055 46 4 C 1S 0.01210 -0.04872 -0.00193 0.01523 0.02353 47 2S -0.16434 -0.20592 -0.29191 0.00788 0.03421 48 2PX 0.01589 -0.04133 0.00369 -0.03816 -0.00550 49 2PY -0.02004 -0.09685 -0.07621 0.02346 -0.17173 50 2PZ 0.10834 -0.11098 0.02940 0.07898 -0.11995 51 3S -0.58003 0.87194 0.47505 -0.33734 0.53536 52 3PX -0.14076 0.12849 0.01557 0.17194 -0.00782 53 3PY -0.22740 -0.10123 0.10475 0.08226 -0.35222 54 3PZ 0.03391 -0.60988 -0.21879 0.13347 -0.46547 55 4XX 0.10747 -0.29442 0.20250 0.11774 0.32032 56 4YY -0.07585 -0.13177 -0.29278 0.02596 -0.55237 57 4ZZ 0.06238 0.40463 0.17725 -0.12086 0.27983 58 4XY -0.02559 -0.01186 -0.00467 -0.04781 -0.02510 59 4XZ 0.18898 -0.01332 -0.17769 -0.07239 0.07718 60 4YZ -0.04344 0.24987 -0.22877 -0.09683 -0.22468 61 5 C 1S -0.01186 -0.04879 0.00192 0.01520 -0.02355 62 2S 0.16537 -0.20525 0.29192 0.00784 -0.03426 63 2PX -0.01569 -0.04139 -0.00370 -0.03815 0.00553 64 2PY -0.02050 0.09672 -0.07621 -0.02365 -0.17171 65 2PZ -0.10782 -0.11144 -0.02943 0.07909 0.11985 66 3S 0.57584 0.87496 -0.47489 -0.33796 -0.53494 67 3PX 0.14008 0.12914 -0.01562 0.17190 0.00759 68 3PY -0.22789 0.09985 0.10478 -0.08265 -0.35215 69 3PZ -0.03098 -0.61002 0.21873 0.13398 0.46528 70 4XX -0.10606 -0.29490 -0.20254 0.11732 -0.32047 71 4YY 0.07649 -0.13129 0.29278 0.02655 0.55237 72 4ZZ -0.06433 0.40420 -0.17723 -0.12112 -0.27969 73 4XY -0.02561 0.01177 -0.00461 0.04774 -0.02503 74 4XZ -0.18894 -0.01425 0.17775 -0.07244 -0.07715 75 4YZ -0.04220 -0.24997 -0.22879 0.09644 -0.22475 76 6 C 1S 0.03669 -0.00800 0.00364 -0.00269 -0.06072 77 2S 0.63124 -0.06470 -0.26595 -0.07291 -0.88273 78 2PX 0.18106 0.04835 0.02078 0.17777 -0.01728 79 2PY -0.06964 0.00952 0.08849 0.02260 0.12373 80 2PZ 0.05457 -0.23713 0.07759 0.04812 -0.09145 81 3S -2.33162 0.38347 -0.24820 0.07430 3.16125 82 3PX 0.37806 0.06718 0.13777 0.72626 0.04597 83 3PY 1.37024 -0.23681 -0.02781 -0.02008 -1.78393 84 3PZ 0.30540 -0.88119 -0.14388 0.23515 0.24344 85 4XX 0.04439 0.47136 0.01101 -0.23940 0.28877 86 4YY -0.12263 -0.02064 0.16402 -0.04618 0.04523 87 4ZZ -0.08537 -0.43616 -0.04086 0.30542 -0.12752 88 4XY -0.09440 0.00716 -0.22410 -0.38634 0.08178 89 4XZ -0.31273 -0.22198 0.11251 -0.46650 -0.12532 90 4YZ -0.16064 0.45729 -0.01597 -0.05895 -0.16046 91 7 H 1S -0.00611 0.02217 0.05814 0.01599 -0.03645 92 2S 0.29126 0.07499 -0.19377 0.00432 -0.45411 93 8 H 1S 0.10580 0.02642 0.10760 -0.00137 -0.01064 94 2S -0.52835 -0.07447 -0.40688 0.09180 0.36776 95 9 H 1S -0.10592 0.02594 -0.10761 -0.00132 0.01062 96 2S 0.52871 -0.07211 0.40687 0.09124 -0.36787 97 10 H 1S 0.00601 0.02222 -0.05814 0.01597 0.03647 98 2S -0.29163 0.07364 0.19377 0.00487 0.45412 99 11 H 1S -0.03526 0.05087 0.19337 0.01048 0.09990 100 2S 0.03603 0.13646 -0.08427 0.12391 0.00094 101 12 H 1S 0.06032 0.01840 0.05619 -0.06086 0.19246 102 2S -0.13381 0.00984 -0.00660 -0.05157 -0.06482 103 13 H 1S 0.03500 0.05108 -0.19334 0.01034 -0.09992 104 2S -0.03670 0.13625 0.08423 0.12394 -0.00107 105 14 H 1S -0.06040 0.01814 -0.05620 -0.06112 -0.19238 106 2S 0.13377 0.01042 0.00661 -0.05150 0.06486 107 15 C 1S -0.03034 0.04435 0.03648 0.04843 -0.01606 108 2S 0.06096 0.16488 0.23047 0.08981 -0.16147 109 2PX 0.15578 0.01207 -0.02693 -0.04938 -0.21519 110 2PY 0.02069 0.10864 -0.14642 0.11499 0.00786 111 2PZ 0.05170 -0.04769 0.08634 -0.09516 -0.00786 112 3S -0.08962 -1.11752 -1.30722 -0.99052 1.29863 113 3PX 0.20536 0.14918 -0.55120 0.02065 -0.34799 114 3PY -0.16243 0.08505 -0.87156 0.01487 0.33346 115 3PZ -0.05296 -0.57109 -0.82587 -0.28680 0.72653 116 4XX 0.06231 -0.24786 0.15318 -0.42238 -0.17322 117 4YY 0.19604 0.12635 -0.52049 0.15789 0.03189 118 4ZZ -0.32063 0.12843 0.32570 0.31077 0.15725 119 4XY -0.08789 -0.13438 -0.35712 -0.10067 0.19184 120 4XZ 0.00529 0.16548 -0.11014 0.09420 -0.18269 121 4YZ -0.41465 0.17459 0.06075 0.04519 -0.03910 122 16 O 1S 0.02059 -0.02187 0.01342 -0.02888 -0.03002 123 2S 0.20572 -0.35593 -0.04588 -0.35221 -0.26846 124 2PX -0.01426 0.03425 0.03793 -0.01186 -0.01589 125 2PY 0.00168 -0.01688 -0.02571 -0.02892 -0.00295 126 2PZ -0.01218 0.00144 0.00104 0.01688 0.01430 127 3S -0.62984 1.21673 0.22680 1.28687 0.74771 128 3PX 0.14249 -0.28503 -0.31829 -0.10449 0.12075 129 3PY -0.12961 0.36323 -0.01158 0.53171 0.36794 130 3PZ 0.09143 0.01724 -0.07736 -0.07965 -0.00897 131 4XX -0.20117 -0.02782 0.06517 -0.10472 -0.03366 132 4YY 0.09393 0.08145 -0.01382 0.09051 0.10425 133 4ZZ 0.21460 -0.16977 -0.01507 -0.09762 -0.16266 134 4XY -0.19430 -0.02473 -0.16795 -0.05409 0.12660 135 4XZ -0.20042 0.04534 -0.17670 0.28318 0.29588 136 4YZ 0.01595 -0.02874 -0.16281 -0.01992 0.14223 137 17 C 1S -0.00004 0.01391 -0.00001 0.02799 -0.00002 138 2S -0.00001 0.01960 0.00006 -0.11709 0.00008 139 2PX -0.00021 0.07472 -0.00004 0.15393 -0.00010 140 2PY -0.17232 -0.00047 -0.20922 0.00020 0.37555 141 2PZ -0.00024 0.08476 -0.00005 0.13329 -0.00007 142 3S 0.00173 -0.68588 0.00016 -0.97424 0.00070 143 3PX -0.00092 0.37081 -0.00006 0.27841 -0.00019 144 3PY -0.08939 -0.00028 -0.26007 0.00023 0.38131 145 3PZ -0.00054 0.21000 -0.00006 0.32628 -0.00018 146 4XX -0.00021 0.09077 -0.00001 0.13788 -0.00010 147 4YY -0.00012 0.03159 -0.00003 -0.09835 0.00013 148 4ZZ 0.00040 -0.15168 0.00002 0.01997 -0.00006 149 4XY -0.06899 -0.00013 0.19420 -0.00020 -0.28594 150 4XZ 0.00053 -0.20861 0.00006 -0.24235 0.00013 151 4YZ 0.24990 0.00066 0.14903 -0.00017 -0.30099 152 18 C 1S 0.03013 0.04449 -0.03648 0.04846 0.01602 153 2S -0.06178 0.16454 -0.23055 0.09003 0.16134 154 2PX -0.15582 0.01136 0.02695 -0.04912 0.21525 155 2PY 0.02119 -0.10856 -0.14636 -0.11493 0.00794 156 2PZ -0.05152 -0.04799 -0.08637 -0.09518 0.00792 157 3S 0.09500 -1.11748 1.30725 -0.99262 -1.29792 158 3PX -0.20602 0.14806 0.55136 0.02102 0.34798 159 3PY -0.16212 -0.08576 -0.87175 -0.01425 0.33355 160 3PZ 0.05578 -0.57118 0.82590 -0.28785 -0.72637 161 4XX -0.06117 -0.24821 -0.15318 -0.42203 0.17372 162 4YY -0.19656 0.12543 0.52054 0.15760 -0.03206 163 4ZZ 0.31996 0.12995 -0.32572 0.31061 -0.15764 164 4XY -0.08849 0.13391 -0.35717 0.10066 0.19170 165 4XZ -0.00604 0.16544 0.11021 0.09437 0.18261 166 4YZ -0.41393 -0.17664 0.06091 -0.04526 -0.03909 167 19 H 1S -0.00032 0.12831 -0.00001 0.03454 -0.00002 168 2S 0.00017 -0.06823 0.00000 -0.00370 -0.00001 169 20 H 1S 0.00017 -0.07022 0.00000 -0.05072 0.00003 170 2S -0.00003 0.00944 -0.00001 0.10155 -0.00006 171 21 O 1S -0.02048 -0.02198 -0.01342 -0.02884 0.03005 172 2S -0.20394 -0.35700 0.04605 -0.35193 0.26884 173 2PX 0.01410 0.03431 -0.03793 -0.01183 0.01593 174 2PY 0.00158 0.01688 -0.02572 0.02890 -0.00298 175 2PZ 0.01218 0.00150 -0.00104 0.01686 -0.01432 176 3S 0.62376 1.22022 -0.22734 1.28613 -0.74911 177 3PX -0.14114 -0.28580 0.31835 -0.10476 -0.12080 178 3PY -0.12772 -0.36393 -0.01139 -0.53121 0.36860 179 3PZ -0.09156 0.01675 0.07732 -0.07973 0.00903 180 4XX 0.20135 -0.02683 -0.06517 -0.10452 0.03385 181 4YY -0.09441 0.08098 0.01376 0.09026 -0.10443 182 4ZZ -0.21372 -0.17088 0.01515 -0.09748 0.16276 183 4XY -0.19444 0.02375 -0.16796 0.05412 0.12665 184 4XZ 0.20021 0.04637 0.17668 0.28287 -0.29619 185 4YZ 0.01585 0.02881 -0.16278 0.02006 0.14222 186 22 H 1S -0.22138 -0.11424 0.21246 -0.08643 0.01088 187 2S 0.15663 -0.11370 0.25541 0.06436 -0.18713 188 23 H 1S 0.22194 -0.11311 -0.21241 -0.08645 -0.01079 189 2S -0.15603 -0.11438 -0.25538 0.06464 0.18701 171 172 173 174 175 V V V V V Eigenvalues -- 2.77723 2.82123 2.82557 2.86894 2.89872 1 1 C 1S -0.04945 0.01389 -0.00197 -0.02405 -0.00141 2 2S 0.07086 0.03613 -0.08367 -0.15053 0.15448 3 2PX -0.01684 -0.03667 0.01765 0.09164 -0.07611 4 2PY -0.48093 -0.01549 0.08969 0.09662 -0.47274 5 2PZ -0.00732 -0.02677 -0.00429 0.07162 -0.03193 6 3S 1.80116 -0.30634 0.34626 2.65382 1.31924 7 3PX 0.13414 -0.16589 0.40861 1.09511 -0.12740 8 3PY -1.13722 -0.04342 0.02625 -1.05931 -1.48188 9 3PZ 0.00347 -0.05043 0.00354 0.59615 -0.07349 10 4XX -0.35353 -0.07329 0.08805 0.08537 -0.47601 11 4YY 0.75109 0.03845 -0.13469 -0.15194 0.76579 12 4ZZ -0.35564 0.04122 0.04318 0.02669 -0.15285 13 4XY -0.21194 -0.02830 -0.03177 -0.40496 -0.03794 14 4XZ 0.08601 -0.06927 0.06207 0.17000 -0.25260 15 4YZ -0.03210 -0.01052 0.10078 -0.21998 -0.03538 16 2 C 1S 0.04943 0.01389 0.00198 0.02405 0.00142 17 2S -0.07096 0.03620 0.08372 0.15054 -0.15446 18 2PX 0.01684 -0.03670 -0.01767 -0.09161 0.07604 19 2PY -0.48100 0.01558 0.08971 0.09663 -0.47275 20 2PZ 0.00734 -0.02680 0.00427 -0.07160 0.03191 21 3S -1.80074 -0.30690 -0.34651 -2.65379 -1.31937 22 3PX -0.13404 -0.16609 -0.40872 -1.09523 0.12717 23 3PY -1.13725 0.04326 0.02635 -1.05919 -1.48186 24 3PZ -0.00338 -0.05069 -0.00361 -0.59619 0.07339 25 4XX 0.35356 -0.07337 -0.08813 -0.08543 0.47598 26 4YY -0.75104 0.03858 0.13471 0.15203 -0.76578 27 4ZZ 0.35560 0.04118 -0.04314 -0.02671 0.15285 28 4XY -0.21221 0.02825 -0.03171 -0.40493 -0.03812 29 4XZ -0.08588 -0.06933 -0.06213 -0.17002 0.25258 30 4YZ -0.03222 0.01040 0.10082 -0.21996 -0.03544 31 3 C 1S 0.03066 -0.00169 -0.01384 -0.06444 -0.04130 32 2S -0.02850 -0.13168 -0.12842 -1.31199 -0.47902 33 2PX -0.00347 -0.05399 0.07435 0.06117 0.17204 34 2PY -0.04053 -0.02373 0.00463 -0.15593 -0.05533 35 2PZ -0.04817 0.00150 -0.20763 -0.06684 0.00118 36 3S -0.19199 0.36229 0.68517 4.58718 1.96853 37 3PX 0.22356 -0.07757 0.38393 0.52585 1.14160 38 3PY -0.04955 0.15140 0.27247 2.35247 0.95746 39 3PZ -0.20158 -0.08298 -0.99100 0.32152 0.58739 40 4XX 0.14154 0.04404 0.38583 0.03803 0.00006 41 4YY 0.23759 0.05182 -0.01550 0.28467 -0.19128 42 4ZZ -0.33114 -0.03631 -0.33927 0.07009 0.27043 43 4XY 0.06552 -0.11322 0.10723 -0.05900 0.39093 44 4XZ 0.05405 0.09917 -0.30365 -0.08638 -0.25971 45 4YZ -0.00908 -0.02855 -0.36169 0.01932 0.15865 46 4 C 1S -0.01293 -0.00544 -0.00852 0.01134 0.01365 47 2S -0.03637 -0.02934 -0.03348 -0.05894 0.00509 48 2PX -0.00395 -0.00829 -0.00815 0.01326 -0.00951 49 2PY -0.07371 -0.00972 -0.13885 0.03078 0.07326 50 2PZ -0.07881 0.00228 -0.10426 0.19082 0.14109 51 3S 0.30645 0.04345 0.14009 -1.58708 -0.98916 52 3PX -0.13035 0.04543 -0.10302 0.04855 -0.00851 53 3PY -0.22476 -0.00298 -0.61920 0.07959 0.25264 54 3PZ -0.20547 -0.00896 -0.58526 0.56391 0.51319 55 4XX -0.04240 0.00235 -0.07702 0.01200 0.06885 56 4YY -0.19972 -0.01412 -0.42817 0.12986 0.17736 57 4ZZ 0.20635 0.00288 0.49010 -0.10418 -0.22479 58 4XY 0.03136 0.01531 0.00306 0.06490 0.01392 59 4XZ 0.09212 -0.01859 0.00462 -0.14004 -0.00617 60 4YZ 0.24627 0.01877 0.20314 0.04964 -0.15705 61 5 C 1S 0.01294 -0.00544 0.00852 -0.01134 -0.01365 62 2S 0.03636 -0.02933 0.03350 0.05892 -0.00510 63 2PX 0.00392 -0.00830 0.00813 -0.01326 0.00952 64 2PY -0.07373 0.00982 -0.13886 0.03079 0.07327 65 2PZ 0.07886 0.00215 0.10425 -0.19082 -0.14109 66 3S -0.30667 0.04403 -0.14015 1.58717 0.98924 67 3PX 0.13044 0.04537 0.10295 -0.04857 0.00853 68 3PY -0.22484 0.00341 -0.61925 0.07966 0.25270 69 3PZ 0.20554 -0.00948 0.58528 -0.56394 -0.51319 70 4XX 0.04249 0.00229 0.07704 -0.01200 -0.06887 71 4YY 0.19972 -0.01441 0.42815 -0.12987 -0.17735 72 4ZZ -0.20641 0.00321 -0.49011 0.10421 0.22479 73 4XY 0.03143 -0.01528 0.00310 0.06487 0.01390 74 4XZ -0.09215 -0.01852 -0.00460 0.14008 0.00617 75 4YZ 0.24637 -0.01891 0.20320 0.04959 -0.15710 76 6 C 1S -0.03066 -0.00167 0.01385 0.06444 0.04131 77 2S 0.02845 -0.13139 0.12829 1.31199 0.47895 78 2PX 0.00357 -0.05395 -0.07451 -0.06117 -0.17212 79 2PY -0.04053 0.02371 0.00467 -0.15594 -0.05529 80 2PZ 0.04818 0.00142 0.20771 0.06682 -0.00114 81 3S 0.19199 0.36117 -0.68526 -4.58759 -1.96877 82 3PX -0.22322 -0.07739 -0.38421 -0.52570 -1.14172 83 3PY -0.04952 -0.15082 0.27240 2.35255 0.95758 84 3PZ 0.20172 -0.08370 0.99113 -0.32145 -0.58738 85 4XX -0.14170 0.04427 -0.38590 -0.03800 -0.00001 86 4YY -0.23762 0.05173 0.01562 -0.28469 0.19125 87 4ZZ 0.33137 -0.03655 0.33919 -0.07009 -0.27047 88 4XY 0.06534 0.11306 0.10741 -0.05911 0.39097 89 4XZ -0.05432 0.09900 0.30385 0.08630 0.25981 90 4YZ -0.00916 0.02876 -0.36178 0.01934 0.15867 91 7 H 1S -0.10321 -0.03338 0.00205 -0.09074 0.08791 92 2S -0.02372 0.06653 0.03382 0.52779 0.10202 93 8 H 1S 0.11143 0.02330 -0.00331 0.17038 -0.11862 94 2S -0.18273 -0.02923 -0.08063 -0.46225 -0.13673 95 9 H 1S -0.11142 0.02324 0.00334 -0.17038 0.11863 96 2S 0.18279 -0.02913 0.08060 0.46224 0.13671 97 10 H 1S 0.10320 -0.03335 -0.00210 0.09078 -0.08792 98 2S 0.02371 0.06640 -0.03380 -0.52778 -0.10200 99 11 H 1S -0.01847 -0.01390 -0.00403 -0.00716 -0.01280 100 2S 0.08606 0.02580 -0.02443 -0.13744 -0.09316 101 12 H 1S -0.02304 0.01566 -0.03879 -0.13683 -0.02036 102 2S 0.03306 -0.04675 -0.01110 -0.04021 -0.01837 103 13 H 1S 0.01847 -0.01392 0.00402 0.00717 0.01280 104 2S -0.08598 0.02584 0.02441 0.13743 0.09314 105 14 H 1S 0.02300 0.01569 0.03881 0.13681 0.02036 106 2S -0.03308 -0.04671 0.01108 0.04023 0.01835 107 15 C 1S 0.00115 0.01442 0.01706 0.09342 0.05327 108 2S 0.00822 0.01135 0.09025 0.81018 0.53247 109 2PX -0.05070 -0.16179 0.17830 0.02482 0.05869 110 2PY -0.00688 0.10219 0.07401 -0.09564 0.04213 111 2PZ 0.00725 -0.02296 -0.02252 0.01174 -0.02195 112 3S -0.06311 -0.42250 -0.64131 -5.27048 -3.00394 113 3PX 0.03146 -0.18648 0.68699 0.07556 0.17230 114 3PY 0.21933 0.05618 0.41261 -1.40466 -0.61901 115 3PZ -0.35792 -0.18597 -0.43460 -1.88302 -1.26001 116 4XX 0.14997 -0.06984 -0.24347 -0.04470 -0.23004 117 4YY -0.13193 -0.04903 0.32106 -0.19225 0.15802 118 4ZZ -0.07460 0.11929 -0.02968 0.12170 -0.03352 119 4XY 0.33038 0.24864 -0.28915 0.05706 -0.27315 120 4XZ 0.00212 -0.12264 0.36513 -0.04360 0.16056 121 4YZ 0.14484 0.08283 0.07545 -0.12292 -0.05901 122 16 O 1S -0.00294 -0.05272 -0.00061 -0.03024 -0.00069 123 2S 0.01299 -0.45211 -0.03800 -0.67186 -0.23836 124 2PX 0.01612 -0.01811 0.01341 0.01251 0.00086 125 2PY 0.02383 0.04846 -0.00308 -0.00253 -0.03730 126 2PZ -0.00515 -0.00328 0.00391 -0.01989 -0.00278 127 3S 0.02643 1.71990 0.10073 2.37530 0.87426 128 3PX -0.22128 0.05251 0.12810 -0.32856 -0.21174 129 3PY -0.20698 0.45949 0.09333 0.80239 0.35728 130 3PZ -0.05182 0.19723 0.15724 0.26020 0.05430 131 4XX 0.24368 0.18003 -0.19480 -0.05721 -0.10545 132 4YY -0.21872 -0.29573 0.15950 0.29266 0.16556 133 4ZZ -0.06643 -0.10873 0.03454 -0.21706 0.00857 134 4XY 0.11302 0.36962 0.05408 0.22035 -0.10452 135 4XZ 0.00312 0.48253 -0.03304 0.12314 -0.00111 136 4YZ 0.02821 0.33766 0.02076 0.31098 0.01851 137 17 C 1S 0.00002 0.06177 0.00002 -0.00002 0.00000 138 2S -0.00006 -0.24424 -0.00010 0.00009 -0.00001 139 2PX 0.00007 0.23324 0.00009 -0.00006 0.00001 140 2PY -0.06177 0.00010 0.10945 0.69020 0.14497 141 2PZ 0.00007 0.23939 0.00009 -0.00003 0.00002 142 3S -0.00049 -1.66199 -0.00053 0.00047 -0.00009 143 3PX 0.00013 0.16918 0.00006 -0.00005 0.00000 144 3PY -0.15488 0.00005 0.17756 0.52317 0.07811 145 3PZ 0.00011 0.15886 0.00004 -0.00004 0.00000 146 4XX 0.00008 0.50395 0.00015 -0.00012 0.00003 147 4YY -0.00010 -0.86575 -0.00026 0.00023 -0.00004 148 4ZZ 0.00004 0.46299 0.00015 -0.00014 0.00002 149 4XY 0.17376 -0.00008 -0.16987 -0.53458 -0.16573 150 4XZ -0.00007 0.02306 0.00000 -0.00001 0.00000 151 4YZ 0.01747 -0.00016 -0.07992 -0.42417 -0.02982 152 18 C 1S -0.00112 0.01439 -0.01707 -0.09340 -0.05327 153 2S -0.00818 0.01115 -0.09020 -0.81025 -0.53243 154 2PX 0.05069 -0.16166 -0.17845 -0.02482 -0.05874 155 2PY -0.00695 -0.10226 0.07403 -0.09560 0.04216 156 2PZ -0.00729 -0.02297 0.02261 -0.01178 0.02200 157 3S 0.06266 -0.42097 0.64172 5.27074 3.00430 158 3PX -0.03142 -0.18593 -0.68718 -0.07559 -0.17236 159 3PY 0.21930 -0.05697 0.41265 -1.40494 -0.61914 160 3PZ 0.35786 -0.18560 0.43475 1.88298 1.26003 161 4XX -0.15019 -0.06996 0.24359 0.04465 0.23011 162 4YY 0.13196 -0.04872 -0.32117 0.19238 -0.15804 163 4ZZ 0.07485 0.11916 0.02971 -0.12171 0.03350 164 4XY 0.33046 -0.24843 -0.28932 0.05716 -0.27319 165 4XZ -0.00204 -0.12237 -0.36533 0.04366 -0.16062 166 4YZ 0.14483 -0.08293 0.07545 -0.12290 -0.05905 167 19 H 1S 0.00001 -0.06175 -0.00002 0.00000 0.00000 168 2S 0.00002 0.25245 0.00009 -0.00004 0.00002 169 20 H 1S -0.00002 -0.05308 -0.00001 0.00001 0.00000 170 2S 0.00004 0.23522 0.00006 -0.00005 0.00001 171 21 O 1S 0.00292 -0.05270 0.00058 0.03026 0.00069 172 2S -0.01325 -0.45180 0.03778 0.67203 0.23835 173 2PX -0.01614 -0.01811 -0.01343 -0.01249 -0.00087 174 2PY 0.02385 -0.04846 -0.00311 -0.00253 -0.03731 175 2PZ 0.00515 -0.00328 -0.00393 0.01990 0.00277 176 3S -0.02551 1.71885 -0.09995 -2.37600 -0.87421 177 3PX 0.22134 0.05275 -0.12791 0.32837 0.21181 178 3PY -0.20740 -0.45920 0.09309 0.80270 0.35728 179 3PZ 0.05184 0.19720 -0.15702 -0.26028 -0.05419 180 4XX -0.24376 0.17989 0.19488 0.05725 0.10546 181 4YY 0.21878 -0.29566 -0.15962 -0.29272 -0.16560 182 4ZZ 0.06639 -0.10866 -0.03457 0.21717 -0.00857 183 4XY 0.11297 -0.36965 0.05377 0.22057 -0.10462 184 4XZ -0.00291 0.48237 0.03327 -0.12325 0.00110 185 4YZ 0.02817 -0.33759 0.02048 0.31111 0.01843 186 22 H 1S 0.04709 -0.04064 0.02957 -0.04743 -0.03383 187 2S 0.09892 0.00561 0.04927 0.31577 0.22010 188 23 H 1S -0.04714 -0.04061 -0.02956 0.04742 0.03381 189 2S -0.09885 0.00555 -0.04924 -0.31575 -0.22010 176 177 178 179 180 V V V V V Eigenvalues -- 2.92701 2.99053 3.15546 4.01839 4.17449 1 1 C 1S 0.02255 0.04800 -0.04913 -0.06974 -0.12010 2 2S 0.13739 0.14256 -0.17112 0.63745 0.88413 3 2PX -0.03686 -0.02510 0.09186 0.00052 0.00906 4 2PY -0.04177 0.04820 0.06038 -0.04088 -0.04341 5 2PZ -0.02110 -0.02971 0.07379 -0.01557 0.00882 6 3S -0.54045 -2.60669 3.47649 -0.14260 0.07892 7 3PX -0.35177 -1.34918 1.69925 -0.22453 -0.13369 8 3PY 0.02280 0.71957 -1.13898 0.01915 0.06898 9 3PZ -0.08952 -0.74145 0.69590 -0.04202 -0.07809 10 4XX -0.12079 0.04084 0.09826 -0.36199 -0.46843 11 4YY 0.03121 -0.12385 -0.10864 -0.29630 -0.46629 12 4ZZ 0.09007 0.10161 -0.08893 -0.27351 -0.48563 13 4XY -0.03436 -0.60735 0.16202 -0.00017 0.03894 14 4XZ -0.04822 -0.18038 0.12750 -0.01570 0.00035 15 4YZ 0.00172 -0.33366 0.06697 0.00061 0.02558 16 2 C 1S 0.02255 -0.04799 0.04913 -0.06973 -0.12012 17 2S 0.13738 -0.14253 0.17113 0.63744 0.88427 18 2PX -0.03683 0.02510 -0.09184 0.00052 0.00906 19 2PY 0.04173 0.04822 0.06038 0.04089 0.04339 20 2PZ -0.02109 0.02969 -0.07378 -0.01557 0.00882 21 3S -0.54005 2.60658 -3.47644 -0.14275 0.07866 22 3PX -0.35153 1.34922 -1.69936 -0.22457 -0.13386 23 3PY -0.02274 0.71941 -1.13877 -0.01917 -0.06909 24 3PZ -0.08938 0.74145 -0.69596 -0.04205 -0.07817 25 4XX -0.12073 -0.04096 -0.09822 -0.36197 -0.46851 26 4YY 0.03112 0.12400 0.10859 -0.29629 -0.46638 27 4ZZ 0.09006 -0.10164 0.08892 -0.27350 -0.48571 28 4XY 0.03434 -0.60730 0.16203 0.00018 -0.03895 29 4XZ -0.04820 0.18026 -0.12747 -0.01571 0.00035 30 4YZ -0.00170 -0.33364 0.06699 -0.00060 -0.02558 31 3 C 1S -0.00994 0.06532 -0.08883 -0.02877 -0.16596 32 2S -0.14163 0.51750 -1.30176 0.07182 0.82832 33 2PX -0.03340 0.15226 0.00410 0.03031 -0.00173 34 2PY -0.03349 0.00021 -0.12458 -0.01499 -0.01350 35 2PZ 0.01312 0.14689 -0.16650 -0.03287 0.01529 36 3S 0.68422 -3.16814 5.39104 0.44570 0.66937 37 3PX -0.07777 0.04320 0.62683 -0.08101 -0.00808 38 3PY 0.36305 -1.29906 2.61403 0.23231 0.21270 39 3PZ -0.15668 -0.02588 -0.04078 -0.07230 -0.05762 40 4XX -0.01590 -0.41441 0.33274 -0.02609 -0.52221 41 4YY -0.01103 0.28166 -0.00577 -0.08418 -0.68588 42 4ZZ 0.05568 0.05783 0.08670 -0.08425 -0.46747 43 4XY -0.10877 0.10413 -0.01106 -0.02401 0.00083 44 4XZ 0.11336 -0.28915 0.06144 -0.01449 -0.00312 45 4YZ -0.05102 -0.01169 -0.12237 -0.03804 0.01263 46 4 C 1S -0.00874 0.00073 0.00945 0.04930 -0.23526 47 2S -0.00731 0.07689 -0.21309 -0.37189 1.41038 48 2PX 0.02386 -0.00810 -0.00543 -0.01264 -0.00306 49 2PY 0.01568 -0.02159 0.01519 -0.03569 0.02732 50 2PZ 0.02319 -0.09428 0.18665 0.00145 0.01439 51 3S 0.04016 0.71677 -1.36752 -0.18391 0.71027 52 3PX -0.03654 0.01618 0.19640 0.11932 0.01563 53 3PY -0.05234 -0.04521 -0.04242 0.04957 -0.08882 54 3PZ 0.02770 -0.17207 0.36166 -0.00162 0.09807 55 4XX 0.01566 -0.00125 0.08337 0.21602 -0.94006 56 4YY -0.03961 -0.01127 0.01529 0.19012 -0.80614 57 4ZZ -0.02750 -0.00315 0.02494 0.20573 -0.90767 58 4XY 0.02498 -0.05358 0.05776 0.00036 -0.00240 59 4XZ -0.05459 -0.01938 -0.05494 -0.03185 0.00760 60 4YZ -0.00451 0.05754 -0.04057 0.01208 0.04431 61 5 C 1S -0.00873 -0.00073 -0.00944 0.04930 -0.23525 62 2S -0.00727 -0.07688 0.21308 -0.37195 1.41030 63 2PX 0.02387 0.00810 0.00542 -0.01264 -0.00307 64 2PY -0.01569 -0.02159 0.01521 0.03569 -0.02732 65 2PZ 0.02323 0.09427 -0.18665 0.00145 0.01438 66 3S 0.03973 -0.71678 1.36751 -0.18376 0.71046 67 3PX -0.03656 -0.01619 -0.19644 0.11935 0.01563 68 3PY 0.05242 -0.04523 -0.04238 -0.04966 0.08879 69 3PZ 0.02784 0.17207 -0.36166 -0.00165 0.09798 70 4XX 0.01568 0.00122 -0.08336 0.21604 -0.94002 71 4YY -0.03960 0.01127 -0.01527 0.19016 -0.80609 72 4ZZ -0.02753 0.00316 -0.02492 0.20574 -0.90764 73 4XY -0.02499 -0.05358 0.05776 -0.00036 0.00242 74 4XZ -0.05462 0.01938 0.05497 -0.03185 0.00760 75 4YZ 0.00455 0.05753 -0.04058 -0.01207 -0.04430 76 6 C 1S -0.00995 -0.06532 0.08883 -0.02876 -0.16593 77 2S -0.14182 -0.51745 1.30165 0.07186 0.82838 78 2PX -0.03345 -0.15227 -0.00415 0.03032 -0.00172 79 2PY 0.03352 0.00023 -0.12459 0.01498 0.01347 80 2PZ 0.01315 -0.14690 0.16651 -0.03287 0.01529 81 3S 0.68494 3.16835 -5.39152 0.44546 0.66880 82 3PX -0.07791 -0.04334 -0.62675 -0.08106 -0.00815 83 3PY -0.36344 -1.29907 2.61419 -0.23217 -0.21238 84 3PZ -0.15667 0.02584 0.04093 -0.07230 -0.05767 85 4XX -0.01595 0.41448 -0.33269 -0.02609 -0.52218 86 4YY -0.01104 -0.28168 0.00583 -0.08415 -0.68583 87 4ZZ 0.05578 -0.05792 -0.08672 -0.08420 -0.46742 88 4XY 0.10882 0.10413 -0.01106 0.02401 -0.00084 89 4XZ 0.11346 0.28925 -0.06150 -0.01449 -0.00311 90 4YZ 0.05101 -0.01176 -0.12237 0.03804 -0.01265 91 7 H 1S 0.02233 -0.09974 0.03832 0.01387 0.11767 92 2S 0.11101 -0.10396 0.53682 0.07921 -0.10089 93 8 H 1S 0.01920 0.29878 -0.10607 0.04887 0.05985 94 2S -0.08767 0.28622 -0.45999 -0.12629 -0.15130 95 9 H 1S 0.01919 -0.29879 0.10607 0.04888 0.05985 96 2S -0.08773 -0.28622 0.46000 -0.12629 -0.15123 97 10 H 1S 0.02236 0.09973 -0.03835 0.01387 0.11765 98 2S 0.11109 0.10394 -0.53684 0.07920 -0.10095 99 11 H 1S -0.04586 0.00282 -0.01318 -0.01293 0.09781 100 2S -0.02321 0.06430 -0.20409 0.10633 -0.24469 101 12 H 1S 0.02355 0.04648 -0.06055 -0.00887 0.08953 102 2S -0.01434 0.08666 0.01717 -0.00780 -0.25150 103 13 H 1S -0.04586 -0.00282 0.01319 -0.01293 0.09783 104 2S -0.02320 -0.06431 0.20408 0.10631 -0.24470 105 14 H 1S 0.02353 -0.04646 0.06054 -0.00886 0.08954 106 2S -0.01437 -0.08667 -0.01715 -0.00779 -0.25152 107 15 C 1S 0.05342 -0.03383 0.12421 -0.04790 -0.13732 108 2S -0.12228 -0.56629 0.80127 0.48963 0.87394 109 2PX -0.37123 -0.10032 -0.30641 -0.04877 -0.03507 110 2PY 0.11687 0.10277 0.15132 0.06063 0.02593 111 2PZ -0.13317 -0.09853 -0.11428 -0.02691 -0.00578 112 3S -1.37431 2.56557 -6.68178 -0.94488 0.26804 113 3PX -0.62732 -0.17090 -0.60283 -0.45256 0.11491 114 3PY 0.22773 0.95265 -0.89705 0.07420 -0.04401 115 3PZ -0.48751 1.31399 -2.79909 -0.30847 -0.10517 116 4XX -0.35491 -0.24012 -0.59605 -0.26299 -0.57560 117 4YY 0.23144 0.34598 0.30875 -0.16447 -0.47291 118 4ZZ 0.18105 0.07179 0.09853 -0.19436 -0.56784 119 4XY 0.23391 0.06680 0.17395 -0.05603 0.05387 120 4XZ -0.42872 -0.01452 -0.29531 -0.04333 -0.03380 121 4YZ 0.10339 -0.02344 0.07551 -0.01764 -0.01998 122 16 O 1S -0.00872 0.00739 0.01624 -0.37496 0.03255 123 2S -0.16933 0.26116 -0.68587 -0.40403 -0.00392 124 2PX 0.05988 -0.01505 0.03302 0.05894 -0.03600 125 2PY 0.05098 -0.01023 0.02183 -0.11616 0.02109 126 2PZ 0.02336 0.02661 -0.00307 0.00144 -0.01509 127 3S 0.48748 -1.00442 2.19324 4.64681 -0.29784 128 3PX -1.30782 -0.00760 -1.80196 -0.31537 -0.02184 129 3PY -0.39602 -0.36822 0.13190 0.90343 -0.00659 130 3PZ -0.66464 -0.36401 -0.59146 0.02268 0.01906 131 4XX 0.55269 0.03830 0.68921 -1.12298 0.17692 132 4YY -0.43312 -0.20755 -0.21519 -1.14047 0.10647 133 4ZZ -0.08617 0.13441 -0.02263 -1.28734 0.12024 134 4XY -0.56874 -0.22350 -0.41337 0.01910 -0.04443 135 4XZ 0.23732 0.13423 0.21635 0.09196 0.05410 136 4YZ -0.34272 -0.22893 -0.22098 0.08847 -0.00377 137 17 C 1S -0.06015 0.00000 0.00000 -0.11757 0.02155 138 2S 0.10834 -0.00002 0.00003 0.94801 -0.02809 139 2PX -0.24883 0.00001 -0.00001 0.12842 -0.01401 140 2PY -0.00007 -0.38696 -0.19478 0.00000 0.00000 141 2PZ -0.26299 -0.00001 -0.00002 0.08901 0.00639 142 3S 1.97652 -0.00007 0.00000 -2.01645 -0.12013 143 3PX -0.43739 -0.00001 0.00001 0.59633 0.09340 144 3PY -0.00006 -0.37265 -0.74290 -0.00002 -0.00001 145 3PZ -0.38008 0.00000 -0.00005 0.59747 -0.05094 146 4XX -0.18789 0.00002 -0.00001 -0.54715 0.06004 147 4YY 0.34455 -0.00006 -0.00002 -0.37054 0.02240 148 4ZZ -0.09334 0.00004 0.00001 -0.53264 0.06725 149 4XY 0.00006 0.29915 0.21598 0.00001 0.00000 150 4XZ 0.21062 0.00002 0.00002 -0.05549 -0.02908 151 4YZ 0.00009 0.26581 0.23585 0.00001 0.00000 152 18 C 1S 0.05343 0.03381 -0.12421 -0.04790 -0.13730 153 2S -0.12220 0.56631 -0.80129 0.48952 0.87366 154 2PX -0.37122 0.10036 0.30642 -0.04876 -0.03507 155 2PY -0.11680 0.10277 0.15134 -0.06063 -0.02593 156 2PZ -0.13315 0.09856 0.11431 -0.02691 -0.00577 157 3S -1.37479 -2.56551 6.68239 -0.94461 0.26840 158 3PX -0.62727 0.17096 0.60285 -0.45254 0.11493 159 3PY -0.22736 0.95285 -0.89743 -0.07421 0.04393 160 3PZ -0.48757 -1.31394 2.79927 -0.30840 -0.10492 161 4XX -0.35485 0.24027 0.59610 -0.26295 -0.57545 162 4YY 0.23136 -0.34604 -0.30877 -0.16442 -0.47275 163 4ZZ 0.18106 -0.07189 -0.09851 -0.19431 -0.56770 164 4XY -0.23387 0.06677 0.17395 0.05604 -0.05384 165 4XZ -0.42880 0.01454 0.29538 -0.04332 -0.03379 166 4YZ -0.10331 -0.02349 0.07549 0.01764 0.01999 167 19 H 1S -0.10516 0.00000 0.00000 0.22778 -0.00759 168 2S -0.07433 0.00000 0.00000 -0.08238 0.11105 169 20 H 1S -0.01614 0.00000 0.00000 0.21503 -0.02039 170 2S -0.08529 0.00001 -0.00001 0.01403 -0.02231 171 21 O 1S -0.00872 -0.00739 -0.01624 -0.37494 0.03255 172 2S -0.16939 -0.26113 0.68594 -0.40400 -0.00388 173 2PX 0.05987 0.01504 -0.03301 0.05894 -0.03600 174 2PY -0.05099 -0.01022 0.02183 0.11615 -0.02108 175 2PZ 0.02334 -0.02662 0.00308 0.00145 -0.01509 176 3S 0.48773 1.00440 -2.19356 4.64650 -0.29799 177 3PX -1.30770 0.00773 1.80208 -0.31535 -0.02173 178 3PY 0.39597 -0.36828 0.13187 -0.90337 0.00662 179 3PZ -0.66447 0.36406 0.59151 0.02259 0.01908 180 4XX 0.55266 -0.03835 -0.68926 -1.12291 0.17688 181 4YY -0.43311 0.20762 0.21527 -1.14038 0.10647 182 4ZZ -0.08614 -0.13448 0.02262 -1.28727 0.12025 183 4XY 0.56860 -0.22357 -0.41334 -0.01912 0.04441 184 4XZ 0.23739 -0.13432 -0.21645 0.09194 0.05409 185 4YZ 0.34257 -0.22895 -0.22093 -0.08845 0.00377 186 22 H 1S -0.03924 -0.03314 0.01838 0.06454 0.06648 187 2S -0.00072 -0.36768 0.39621 -0.01899 -0.18658 188 23 H 1S -0.03926 0.03314 -0.01836 0.06456 0.06650 189 2S -0.00071 0.36763 -0.39616 -0.01901 -0.18667 181 182 183 184 185 V V V V V Eigenvalues -- 4.21413 4.26814 4.27421 4.41464 4.42807 1 1 C 1S -0.05375 0.12390 -0.28562 0.07182 0.27163 2 2S 0.73538 -0.68548 1.60795 -0.34330 -1.36311 3 2PX -0.02554 0.03102 -0.09153 0.02409 0.09278 4 2PY 0.08556 0.00870 -0.05704 -0.00148 -0.22351 5 2PZ -0.03458 0.01157 -0.04366 0.00955 0.04312 6 3S -2.13116 -0.34218 1.04453 -0.28160 -1.59319 7 3PX -1.25093 -0.12180 0.26611 -0.12362 -0.10371 8 3PY 0.94032 0.09877 -0.01172 0.04394 0.52991 9 3PZ -0.49534 -0.08007 0.09678 -0.06723 0.00951 10 4XX -0.38326 0.48379 -1.08927 0.27772 0.98565 11 4YY -0.41480 0.43138 -1.00252 0.23750 1.23191 12 4ZZ -0.27655 0.44404 -1.10975 0.23885 1.00408 13 4XY -0.01491 -0.01679 -0.01046 -0.02398 -0.00617 14 4XZ -0.06014 -0.02035 -0.04111 -0.03268 0.00674 15 4YZ -0.02362 0.00294 0.00173 0.00904 -0.01837 16 2 C 1S 0.05374 0.12389 -0.28563 0.07188 -0.27161 17 2S -0.73530 -0.68537 1.60802 -0.34351 1.36301 18 2PX 0.02555 0.03102 -0.09152 0.02411 -0.09280 19 2PY 0.08556 -0.00872 0.05705 0.00151 -0.22351 20 2PZ 0.03458 0.01157 -0.04366 0.00955 -0.04313 21 3S 2.13115 -0.34246 1.04445 -0.28223 1.59313 22 3PX 1.25103 -0.12198 0.26603 -0.12379 0.10376 23 3PY 0.94017 -0.09889 0.01165 -0.04420 0.52990 24 3PZ 0.49538 -0.08014 0.09675 -0.06729 -0.00949 25 4XX 0.38322 0.48373 -1.08931 0.27789 -0.98557 26 4YY 0.41477 0.43132 -1.00255 0.23772 -1.23183 27 4ZZ 0.27650 0.44401 -1.10977 0.23904 -1.00402 28 4XY -0.01490 0.01679 0.01048 0.02399 -0.00620 29 4XZ 0.06013 -0.02035 -0.04111 -0.03269 -0.00674 30 4YZ -0.02363 -0.00293 -0.00171 -0.00903 -0.01838 31 3 C 1S 0.07261 0.02498 0.06853 0.03100 -0.13744 32 2S 0.61867 -0.20772 -0.50382 -0.13848 0.09929 33 2PX -0.04561 0.00044 -0.06694 0.00414 -0.03242 34 2PY 0.04682 -0.01228 0.01850 -0.01246 -0.08550 35 2PZ 0.08142 0.02486 -0.00602 0.02759 0.00867 36 3S -3.23129 0.05456 -0.24177 -0.11948 1.14940 37 3PX -0.36019 0.09277 0.18538 0.02717 -0.06774 38 3PY -1.71847 0.17675 0.03094 0.09877 0.73317 39 3PZ -0.20871 0.05264 0.06586 -0.20631 -0.12114 40 4XX -0.16101 0.05262 0.33333 0.05262 -0.32660 41 4YY 0.01961 0.11493 0.29540 0.12017 -0.34113 42 4ZZ -0.00017 0.15610 0.29948 0.15181 -0.30067 43 4XY -0.01020 0.01728 -0.06684 -0.02096 -0.05777 44 4XZ -0.00929 0.01316 0.10082 0.02227 0.05611 45 4YZ 0.02550 0.05871 0.00208 0.05272 -0.01466 46 4 C 1S 0.02250 -0.15781 0.00889 -0.20105 -0.16255 47 2S -0.29108 0.80343 0.06564 0.84896 1.06611 48 2PX -0.04990 0.01080 -0.03354 -0.03231 -0.03551 49 2PY 0.00145 -0.00154 0.02253 -0.02992 -0.04921 50 2PZ -0.06781 0.05628 0.00283 0.07043 0.04391 51 3S 1.17136 0.59042 -0.09474 1.13755 0.34057 52 3PX 0.17640 -0.02991 0.15736 0.16291 0.30578 53 3PY 0.19190 0.01507 -0.02939 -0.02973 -0.14174 54 3PZ -0.58746 -0.05091 0.09201 -0.22809 0.23519 55 4XX 0.09136 -0.59398 0.01931 -0.73471 -0.67576 56 4YY 0.15762 -0.52385 0.01316 -0.64115 -0.73767 57 4ZZ 0.17921 -0.61983 -0.03972 -0.72655 -0.64317 58 4XY -0.01626 0.01230 0.00319 -0.00939 0.00933 59 4XZ 0.06296 -0.00789 -0.04235 -0.02072 0.01933 60 4YZ -0.01359 -0.01608 -0.01883 -0.00283 0.04486 61 5 C 1S -0.02255 -0.15781 0.00888 -0.20107 0.16252 62 2S 0.29135 0.80343 0.06565 0.84907 -1.06603 63 2PX 0.04990 0.01080 -0.03355 -0.03232 0.03550 64 2PY 0.00145 0.00154 -0.02252 0.02993 -0.04920 65 2PZ 0.06782 0.05627 0.00283 0.07043 -0.04390 66 3S -1.17119 0.59055 -0.09470 1.13770 -0.34046 67 3PX -0.17632 -0.02987 0.15739 0.16306 -0.30576 68 3PY 0.19189 -0.01508 0.02937 0.02973 -0.14170 69 3PZ 0.58749 -0.05097 0.09198 -0.22812 -0.23522 70 4XX -0.09155 -0.59399 0.01930 -0.73480 0.67569 71 4YY -0.15778 -0.52386 0.01314 -0.64123 0.73761 72 4ZZ -0.17941 -0.61982 -0.03972 -0.72661 0.64311 73 4XY -0.01627 -0.01229 -0.00318 0.00941 0.00934 74 4XZ -0.06298 -0.00789 -0.04234 -0.02071 -0.01934 75 4YZ -0.01358 0.01608 0.01883 0.00283 0.04487 76 6 C 1S -0.07262 0.02498 0.06851 0.03097 0.13746 77 2S -0.61858 -0.20762 -0.50377 -0.13833 -0.09931 78 2PX 0.04566 0.00042 -0.06697 0.00411 0.03241 79 2PY 0.04682 0.01229 -0.01847 0.01249 -0.08550 80 2PZ -0.08143 0.02488 -0.00601 0.02762 -0.00867 81 3S 3.23157 0.05424 -0.24167 -0.11951 -1.14958 82 3PX 0.36013 0.09271 0.18543 0.02706 0.06777 83 3PY -1.71861 -0.17660 -0.03098 -0.09876 0.73315 84 3PZ 0.20863 0.05262 0.06582 -0.20638 0.12124 85 4XX 0.16096 0.05255 0.33327 0.05247 0.32660 86 4YY -0.01964 0.11492 0.29535 0.12007 0.34119 87 4ZZ 0.00018 0.15607 0.29942 0.15168 0.30070 88 4XY -0.01019 -0.01727 0.06683 0.02098 -0.05775 89 4XZ 0.00931 0.01316 0.10082 0.02229 -0.05610 90 4YZ 0.02548 -0.05872 -0.00208 -0.05272 -0.01467 91 7 H 1S -0.03478 -0.00577 -0.02529 0.00065 0.06430 92 2S -0.37121 0.09800 0.08091 0.09541 0.14589 93 8 H 1S 0.02523 -0.07417 0.12752 -0.03864 0.10701 94 2S 0.48063 0.02768 -0.15007 -0.00396 -0.14323 95 9 H 1S -0.02522 -0.07416 0.12752 -0.03861 -0.10702 96 2S -0.48063 0.02774 -0.15003 -0.00393 0.14324 97 10 H 1S 0.03479 -0.00577 -0.02529 0.00067 -0.06430 98 2S 0.37123 0.09797 0.08091 0.09541 -0.14585 99 11 H 1S 0.00117 0.03564 0.01467 0.04594 -0.11397 100 2S -0.10051 -0.13623 0.05342 -0.07991 0.13573 101 12 H 1S 0.14370 0.05551 -0.00191 0.03700 -0.00871 102 2S -0.06552 -0.11372 -0.11343 -0.29832 0.28690 103 13 H 1S -0.00116 0.03563 0.01467 0.04591 0.11397 104 2S 0.10049 -0.13624 0.05341 -0.07992 -0.13573 105 14 H 1S -0.14368 0.05552 -0.00190 0.03702 0.00871 106 2S 0.06541 -0.11372 -0.11343 -0.29826 -0.28695 107 15 C 1S 0.06151 0.10270 0.19710 0.19160 -0.05267 108 2S -1.29920 -0.38874 -0.93686 -0.94348 0.35713 109 2PX 0.11610 0.00960 0.01813 0.00412 0.03578 110 2PY 0.04044 0.04672 -0.00114 0.02984 -0.01502 111 2PZ 0.05580 0.04420 0.03760 0.06806 -0.01060 112 3S 4.39862 -0.55661 -0.59797 -1.20002 0.39813 113 3PX 1.07083 -0.18150 0.33316 -0.17703 0.88085 114 3PY 0.74778 -0.14295 -0.08706 0.04781 -0.09617 115 3PZ 1.85437 -0.33151 0.01479 -0.32399 0.23783 116 4XX 0.63956 0.35632 0.74013 0.79013 -0.21860 117 4YY 0.53429 0.31148 0.63353 0.65579 -0.22039 118 4ZZ 0.47151 0.35965 0.75352 0.72562 -0.22765 119 4XY 0.03436 -0.02867 -0.02981 -0.04233 0.07307 120 4XZ 0.06636 -0.03183 0.05199 0.02814 -0.00764 121 4YZ 0.02749 0.00826 0.00309 0.01570 -0.02528 122 16 O 1S 0.39135 -0.01065 0.06822 -0.17812 0.15998 123 2S 0.70156 -0.14174 0.10786 -0.20859 0.26518 124 2PX -0.09061 0.04988 0.02006 0.04359 -0.06322 125 2PY 0.16517 0.03297 0.02009 -0.10296 0.07265 126 2PZ 0.01030 0.03327 0.00717 -0.01127 -0.00943 127 3S -5.58407 0.35240 -0.96265 2.51301 -2.20792 128 3PX 1.19848 -0.04697 0.15947 -0.18882 0.32262 129 3PY -0.82830 0.27263 -0.14849 0.32724 -0.28235 130 3PZ 0.24454 0.05489 0.07749 0.04959 0.08856 131 4XX 1.03189 -0.04336 0.11027 -0.65718 0.51124 132 4YY 1.24557 0.19586 0.27890 -0.65254 0.51624 133 4ZZ 1.39487 -0.06625 0.21407 -0.62576 0.55744 134 4XY 0.17180 0.13009 0.07717 -0.04892 0.01614 135 4XZ -0.20126 0.04108 -0.06581 -0.10153 -0.03019 136 4YZ 0.02991 0.14399 0.03406 -0.03840 -0.00995 137 17 C 1S -0.00003 -0.39160 -0.08346 0.25645 0.00002 138 2S 0.00014 2.20989 0.33879 -1.45823 -0.00012 139 2PX 0.00002 0.13897 0.01998 -0.04932 0.00000 140 2PY -0.07684 0.00000 0.00000 0.00001 -0.02632 141 2PZ 0.00001 0.12296 0.00560 -0.01269 0.00000 142 3S 0.00003 1.48665 0.84499 -2.21150 -0.00017 143 3PX -0.00002 0.04684 -0.22652 0.26904 0.00000 144 3PY -0.34247 0.00003 0.00004 0.00005 -0.23375 145 3PZ 0.00001 0.12252 -0.08474 0.07140 0.00000 146 4XX -0.00010 -1.49365 -0.26229 1.03425 0.00008 147 4YY -0.00010 -1.66517 -0.36103 1.16057 0.00010 148 4ZZ -0.00012 -1.53138 -0.29587 0.95977 0.00006 149 4XY -0.02636 0.00000 0.00000 0.00000 0.00046 150 4XZ 0.00000 -0.05711 0.02505 0.03692 0.00001 151 4YZ -0.12680 0.00000 0.00000 0.00003 -0.03984 152 18 C 1S -0.06146 0.10270 0.19710 0.19158 0.05274 153 2S 1.29897 -0.38891 -0.93683 -0.94347 -0.35753 154 2PX -0.11607 0.00962 0.01814 0.00414 -0.03576 155 2PY 0.04042 -0.04672 0.00114 -0.02984 -0.01504 156 2PZ -0.05579 0.04420 0.03760 0.06806 0.01061 157 3S -4.39919 -0.55594 -0.59774 -1.19933 -0.39833 158 3PX -1.07088 -0.18129 0.33333 -0.17666 -0.88099 159 3PY 0.74808 0.14290 0.08697 -0.04786 -0.09613 160 3PZ -1.85450 -0.33122 0.01481 -0.32369 -0.23790 161 4XX -0.63937 0.35641 0.74011 0.79011 0.21890 162 4YY -0.53413 0.31154 0.63350 0.65574 0.22062 163 4ZZ -0.47131 0.35969 0.75349 0.72556 0.22792 164 4XY 0.03437 0.02865 0.02979 0.04229 0.07310 165 4XZ -0.06635 -0.03182 0.05198 0.02814 0.00766 166 4YZ 0.02747 -0.00826 -0.00311 -0.01570 -0.02530 167 19 H 1S 0.00001 0.11922 -0.02389 0.04704 0.00000 168 2S -0.00002 -0.44097 -0.11677 0.40221 0.00002 169 20 H 1S 0.00002 0.11255 -0.00361 -0.01295 0.00000 170 2S -0.00001 -0.38405 -0.06146 0.28880 0.00003 171 21 O 1S -0.39139 -0.01058 0.06827 -0.17803 -0.16002 172 2S -0.70163 -0.14162 0.10792 -0.20843 -0.26522 173 2PX 0.09063 0.04986 0.02004 0.04357 0.06324 174 2PY 0.16518 -0.03300 -0.02012 0.10292 0.07267 175 2PZ -0.01028 0.03326 0.00717 -0.01126 0.00944 176 3S 5.58463 0.35140 -0.96325 2.51176 2.20849 177 3PX -1.19857 -0.04677 0.15955 -0.18860 -0.32267 178 3PY -0.82836 -0.27249 0.14857 -0.32707 -0.28240 179 3PZ -0.24462 0.05490 0.07752 0.04959 -0.08859 180 4XX -1.03201 -0.04317 0.11043 -0.65693 -0.51141 181 4YY -1.24566 0.19613 0.27906 -0.65227 -0.51638 182 4ZZ -1.39501 -0.06602 0.21423 -0.62545 -0.55759 183 4XY 0.17175 -0.13011 -0.07717 0.04891 0.01614 184 4XZ 0.20128 0.04103 -0.06583 -0.10155 0.03016 185 4YZ 0.02990 -0.14396 -0.03405 0.03840 -0.00994 186 22 H 1S 0.12491 -0.07432 -0.06429 -0.06638 -0.05022 187 2S -0.41128 -0.02388 0.16496 0.10516 0.05406 188 23 H 1S -0.12495 -0.07431 -0.06428 -0.06639 0.05019 189 2S 0.41128 -0.02393 0.16498 0.10513 -0.05401 186 187 188 189 V V V V Eigenvalues -- 4.56023 4.56461 4.71274 5.03141 1 1 C 1S 0.01672 0.24817 0.02461 0.04513 2 2S -0.17331 -0.92157 -0.18028 -0.09959 3 2PX 0.03177 0.09976 -0.00791 -0.04061 4 2PY 0.02272 -0.16047 -0.01074 0.00888 5 2PZ 0.01382 0.04694 0.01771 -0.04521 6 3S -0.40359 -3.62820 -0.73643 -3.81904 7 3PX -0.11626 -1.13784 -0.31195 -1.68108 8 3PY -0.04862 1.25854 -0.04079 1.09137 9 3PZ -0.06829 -0.58359 -0.14052 -0.83698 10 4XX 0.16078 0.84129 0.10264 0.18081 11 4YY 0.07241 1.05638 0.16196 0.12593 12 4ZZ 0.10153 0.82309 0.12658 0.12407 13 4XY 0.08637 0.05297 0.07135 0.06438 14 4XZ 0.02979 -0.00098 0.06702 -0.00031 15 4YZ 0.04857 0.04033 0.00451 0.04406 16 2 C 1S 0.01624 -0.24820 -0.02461 -0.04513 17 2S -0.17149 0.92190 0.18029 0.09957 18 2PX 0.03157 -0.09984 0.00791 0.04061 19 2PY -0.02303 -0.16042 -0.01074 0.00888 20 2PZ 0.01373 -0.04698 -0.01771 0.04520 21 3S -0.39693 3.62899 0.73639 3.81906 22 3PX -0.11423 1.13822 0.31192 1.68122 23 3PY 0.05094 1.25829 -0.04082 1.09115 24 3PZ -0.06723 0.58379 0.14051 0.83704 25 4XX 0.15913 -0.84159 -0.10264 -0.18079 26 4YY 0.07038 -1.05652 -0.16198 -0.12594 27 4ZZ 0.09994 -0.82328 -0.12659 -0.12406 28 4XY -0.08627 0.05311 0.07134 0.06440 29 4XZ 0.02978 0.00093 -0.06702 0.00032 30 4YZ -0.04848 0.04041 0.00451 0.04406 31 3 C 1S -0.31969 0.07160 0.18349 0.45663 32 2S 1.60550 -0.08509 -0.63317 -0.49604 33 2PX -0.02304 0.03613 0.04929 -0.02739 34 2PY -0.07907 0.05669 0.10113 0.25415 35 2PZ -0.00499 0.03005 -0.04704 0.09243 36 3S 2.50346 -1.13880 -1.44754 -8.03911 37 3PX 0.20451 -0.00968 0.35630 -0.59772 38 3PY 0.24858 -0.71091 -0.50297 -3.16652 39 3PZ 0.10352 0.10779 -0.10203 -0.15955 40 4XX -1.24587 0.25472 0.62218 1.23371 41 4YY -1.20303 0.21470 0.60727 1.27227 42 4ZZ -1.25738 0.10264 0.66866 1.29035 43 4XY -0.00073 -0.06008 -0.01908 -0.00575 44 4XZ 0.02821 0.07731 0.08318 -0.03177 45 4YZ 0.01228 -0.04898 0.05789 -0.01143 46 4 C 1S 0.09532 0.27756 -0.21467 -0.00913 47 2S -0.49204 -1.22100 0.70815 0.02171 48 2PX -0.00557 -0.02951 -0.02181 0.00156 49 2PY -0.00482 0.04513 -0.01100 0.00969 50 2PZ -0.01537 -0.09530 0.04827 -0.17354 51 3S -1.01346 -2.08702 2.88374 2.56382 52 3PX 0.02443 0.32901 0.29357 -0.19890 53 3PY 0.12115 -0.35796 0.56403 0.10630 54 3PZ 0.21833 0.10445 -0.47667 -0.86971 55 4XX 0.35757 0.96741 -0.64952 0.00650 56 4YY 0.31286 1.12150 -0.80586 -0.01156 57 4ZZ 0.46081 0.96739 -0.74423 -0.05010 58 4XY 0.01742 0.01789 0.02393 -0.03522 59 4XZ -0.00225 -0.01900 -0.03811 0.02012 60 4YZ 0.07640 0.02875 -0.09402 -0.05897 61 5 C 1S 0.09476 -0.27776 0.21467 0.00914 62 2S -0.48959 1.22199 -0.70811 -0.02177 63 2PX -0.00551 0.02952 0.02180 -0.00155 64 2PY 0.00492 0.04511 -0.01100 0.00967 65 2PZ -0.01519 0.09533 -0.04827 0.17354 66 3S -1.00913 2.08901 -2.88379 -2.56392 67 3PX 0.02379 -0.32909 -0.29351 0.19894 68 3PY -0.12190 -0.35769 0.56403 0.10620 69 3PZ 0.21805 -0.10490 0.47672 0.86972 70 4XX 0.35562 -0.96813 0.64951 -0.00646 71 4YY 0.31061 -1.12214 0.80586 0.01160 72 4ZZ 0.45886 -0.96831 0.74421 0.05014 73 4XY -0.01739 0.01790 0.02395 -0.03521 74 4XZ -0.00221 0.01901 0.03812 -0.02014 75 4YZ -0.07635 0.02889 -0.09402 -0.05897 76 6 C 1S -0.31982 -0.07098 -0.18352 -0.45663 77 2S 1.60570 0.08195 0.63319 0.49611 78 2PX -0.02316 -0.03606 -0.04926 0.02740 79 2PY 0.07919 0.05653 0.10112 0.25416 80 2PZ -0.00501 -0.03005 0.04703 -0.09240 81 3S 2.50531 1.13386 1.44756 8.03981 82 3PX 0.20452 0.00924 -0.35639 0.59768 83 3PY -0.24975 -0.71043 -0.50295 -3.16663 84 3PZ 0.10327 -0.10799 0.10198 0.15935 85 4XX -1.24641 -0.25226 -0.62221 -1.23379 86 4YY -1.20342 -0.21233 -0.60734 -1.27231 87 4ZZ -1.25757 -0.10018 -0.66870 -1.29040 88 4XY 0.00064 -0.06008 -0.01909 -0.00572 89 4XZ 0.02809 -0.07738 -0.08323 0.03182 90 4YZ -0.01238 -0.04896 0.05791 -0.01145 91 7 H 1S 0.03242 -0.05681 -0.05088 -0.06660 92 2S -0.31019 -0.13640 0.02465 -0.30478 93 8 H 1S 0.03155 0.12736 -0.00200 0.05432 94 2S 0.00503 0.23800 0.00939 0.45069 95 9 H 1S 0.03131 -0.12743 0.00201 -0.05432 96 2S 0.00462 -0.23800 -0.00939 -0.45068 97 10 H 1S 0.03252 0.05675 0.05088 0.06659 98 2S -0.30997 0.13702 -0.02468 0.30474 99 11 H 1S -0.00215 -0.03808 0.04806 0.09852 100 2S 0.14593 -0.35099 0.05870 0.16609 101 12 H 1S 0.01495 0.03372 0.08509 0.11620 102 2S 0.09100 -0.14069 0.33149 -0.02676 103 13 H 1S -0.00208 0.03809 -0.04806 -0.09852 104 2S 0.14663 0.35070 -0.05871 -0.16606 105 14 H 1S 0.01489 -0.03375 -0.08509 -0.11620 106 2S 0.09128 0.14050 -0.33148 0.02675 107 15 C 1S 0.16936 0.11951 0.31646 -0.26621 108 2S -0.76603 -0.62163 -0.94200 0.20100 109 2PX 0.01086 -0.02952 -0.05284 -0.02737 110 2PY 0.01275 0.01235 0.02725 0.01515 111 2PZ 0.05778 0.00056 0.12409 -0.03310 112 3S -1.31508 -0.42129 -3.76377 7.52334 113 3PX 0.14810 0.27221 -0.36168 -0.23604 114 3PY 0.03567 -0.09906 -0.84204 1.36627 115 3PZ -0.25761 0.58464 -0.97480 2.22974 116 4XX 0.70742 0.46748 1.01336 -0.65899 117 4YY 0.54053 0.50352 1.11232 -0.74094 118 4ZZ 0.67089 0.46445 1.01690 -0.69348 119 4XY 0.05725 0.00452 -0.03938 -0.05681 120 4XZ -0.05401 0.02160 0.04365 0.07882 121 4YZ -0.04037 0.01299 -0.02651 0.08462 122 16 O 1S 0.01045 -0.01715 -0.11213 0.11643 123 2S 0.03582 0.01818 -0.22060 0.33685 124 2PX 0.00856 0.01791 0.05743 -0.02493 125 2PY -0.00453 -0.02654 -0.04330 0.03854 126 2PZ 0.01916 -0.00625 0.01028 0.00947 127 3S -0.11703 0.02579 2.02412 -2.62279 128 3PX 0.00010 0.15391 -0.38028 0.75499 129 3PY -0.04689 0.05294 0.23272 -0.37389 130 3PZ -0.06117 0.06854 -0.00628 0.04767 131 4XX -0.03567 -0.13105 -0.40233 0.30674 132 4YY 0.08023 -0.05747 -0.37346 0.35714 133 4ZZ 0.01164 -0.05009 -0.38296 0.40059 134 4XY 0.03576 0.03813 0.03545 0.03441 135 4XZ -0.02526 -0.02961 -0.08397 0.01436 136 4YZ 0.03036 0.02750 0.02343 -0.03674 137 17 C 1S -0.05131 0.00006 0.00000 0.00000 138 2S 0.02041 -0.00004 0.00002 -0.00001 139 2PX 0.04224 -0.00004 0.00000 0.00000 140 2PY 0.00003 0.02782 0.03183 -0.08532 141 2PZ -0.01118 0.00002 0.00000 0.00000 142 3S 0.68298 -0.00077 0.00004 0.00002 143 3PX -0.37077 0.00040 -0.00001 -0.00003 144 3PY 0.00014 0.12916 0.14757 -0.02536 145 3PZ 0.04767 -0.00003 0.00000 0.00002 146 4XX -0.10520 0.00012 -0.00002 0.00000 147 4YY -0.16141 0.00018 -0.00002 -0.00001 148 4ZZ -0.14241 0.00016 -0.00001 -0.00001 149 4XY -0.00002 -0.01908 0.00259 0.01362 150 4XZ 0.03926 -0.00004 0.00000 0.00000 151 4YZ 0.00000 -0.00390 0.03388 -0.04045 152 18 C 1S 0.16910 -0.11986 -0.31650 0.26622 153 2S -0.76485 0.62319 0.94213 -0.20102 154 2PX 0.01088 0.02951 0.05283 0.02734 155 2PY -0.01271 0.01237 0.02729 0.01515 156 2PZ 0.05781 -0.00068 -0.12409 0.03314 157 3S -1.31363 0.42392 3.76407 -7.52405 158 3PX 0.14771 -0.27258 0.36166 0.23615 159 3PY -0.03597 -0.09888 -0.84214 1.36655 160 3PZ -0.25852 -0.58421 0.97480 -2.22982 161 4XX 0.70653 -0.46892 -1.01351 0.65907 162 4YY 0.53950 -0.50464 -1.11245 0.74095 163 4ZZ 0.66996 -0.46584 -1.01704 0.69355 164 4XY -0.05727 0.00463 -0.03940 -0.05686 165 4XZ -0.05409 -0.02149 -0.04367 -0.07887 166 4YZ 0.04040 0.01291 -0.02650 0.08465 167 19 H 1S -0.05174 0.00006 0.00000 0.00000 168 2S -0.16630 0.00018 0.00000 -0.00002 169 20 H 1S 0.01189 -0.00001 0.00000 0.00000 170 2S 0.06813 -0.00007 0.00000 0.00001 171 21 O 1S 0.01052 0.01711 0.11214 -0.11644 172 2S 0.03588 -0.01828 0.22062 -0.33686 173 2PX 0.00851 -0.01793 -0.05743 0.02493 174 2PY 0.00446 -0.02655 -0.04330 0.03854 175 2PZ 0.01917 0.00621 -0.01028 -0.00946 176 3S -0.11769 -0.02530 -2.02431 2.62295 177 3PX -0.00002 -0.15392 0.38031 -0.75501 178 3PY 0.04708 0.05280 0.23273 -0.37392 179 3PZ -0.06127 -0.06841 0.00630 -0.04773 180 4XX -0.03534 0.13108 0.40237 -0.30677 181 4YY 0.08047 0.05725 0.37347 -0.35714 182 4ZZ 0.01186 0.05002 0.38299 -0.40063 183 4XY -0.03569 0.03820 0.03544 0.03442 184 4XZ -0.02522 0.02967 0.08398 -0.01435 185 4YZ -0.03030 0.02757 0.02343 -0.03674 186 22 H 1S -0.04215 -0.05056 0.02651 0.08726 187 2S 0.14958 -0.29981 -0.03139 -0.15630 188 23 H 1S -0.04204 0.05064 -0.02650 -0.08727 189 2S 0.15014 0.29947 0.03137 0.15627 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.06274 0.32470 3 2PX 0.00265 0.00113 0.38939 4 2PY 0.00303 -0.00581 -0.00526 0.42582 5 2PZ 0.00125 0.00233 0.02653 -0.00356 0.35080 6 3S -0.17164 0.26594 -0.00436 0.02337 -0.00594 7 3PX -0.00291 -0.00557 0.15551 0.00879 -0.04153 8 3PY -0.00439 0.02372 0.01481 0.13743 0.00303 9 3PZ -0.00087 -0.00242 -0.04236 0.00246 0.21436 10 4XX -0.01736 -0.00271 0.00048 0.01450 -0.00067 11 4YY -0.01750 -0.00161 -0.00372 -0.01151 -0.00165 12 4ZZ -0.01250 -0.01263 -0.00010 0.00393 0.00080 13 4XY 0.00232 -0.00445 0.01117 -0.00342 0.01231 14 4XZ -0.00373 0.00759 -0.00068 0.00849 0.00070 15 4YZ 0.00114 -0.00231 0.01238 -0.00179 -0.00672 16 2 C 1S 0.01976 -0.03903 0.00112 0.08547 0.00030 17 2S -0.03903 0.06662 -0.00771 -0.17156 -0.00098 18 2PX 0.00111 -0.00769 0.08702 0.00901 -0.11631 19 2PY -0.08547 0.17156 -0.00905 -0.31370 -0.00443 20 2PZ 0.00030 -0.00097 -0.11631 0.00441 0.25782 21 3S 0.00061 0.02730 0.01904 -0.12847 -0.00364 22 3PX 0.00324 -0.00159 0.06810 0.01774 -0.08466 23 3PY -0.01202 0.04230 -0.00060 -0.08915 -0.00062 24 3PZ 0.00110 0.00203 -0.07813 0.00854 0.18104 25 4XX 0.00336 -0.00755 -0.00071 0.01116 0.00038 26 4YY -0.00601 0.01075 0.00072 -0.00494 0.00058 27 4ZZ 0.00258 -0.00559 -0.00049 0.00813 -0.00123 28 4XY 0.00026 0.00001 0.01445 -0.00082 -0.00011 29 4XZ 0.00067 -0.00160 0.00060 0.00262 -0.00022 30 4YZ 0.00016 0.00002 -0.00013 -0.00038 0.01450 31 3 C 1S -0.00328 0.00743 0.00505 -0.01005 0.00230 32 2S 0.00883 -0.01853 -0.01246 0.03047 -0.00785 33 2PX -0.00935 0.02749 0.00594 -0.03377 0.02082 34 2PY 0.01233 -0.02714 -0.00747 0.03468 -0.00320 35 2PZ -0.00516 0.01529 0.02609 -0.01587 -0.02918 36 3S 0.00350 -0.01298 -0.04540 0.02085 -0.00429 37 3PX -0.00733 0.01677 0.01625 -0.03581 0.01676 38 3PY 0.00281 -0.00901 -0.00697 -0.00125 0.00745 39 3PZ -0.00442 0.00999 0.02699 -0.01670 -0.01879 40 4XX 0.00054 -0.00120 -0.00490 0.00161 0.00796 41 4YY -0.00154 0.00362 0.00165 -0.00698 0.00070 42 4ZZ 0.00049 -0.00094 0.00340 0.00184 -0.00861 43 4XY 0.00122 -0.00231 -0.00068 0.00622 -0.00155 44 4XZ 0.00022 -0.00068 0.00318 0.00013 -0.00636 45 4YZ 0.00063 -0.00110 -0.00124 0.00312 0.00100 46 4 C 1S -0.00191 0.00373 -0.00218 -0.00181 0.01473 47 2S 0.00368 -0.00598 0.00784 0.00423 -0.03304 48 2PX -0.00113 0.00319 -0.00813 -0.00455 0.02082 49 2PY 0.00363 -0.00781 -0.01989 -0.00818 0.00037 50 2PZ -0.00519 0.00799 -0.01747 -0.01305 0.05450 51 3S 0.00680 -0.01570 0.01134 0.01140 -0.07427 52 3PX 0.00107 0.00030 0.00198 0.00528 0.00603 53 3PY 0.00238 -0.00678 -0.02264 -0.00458 0.01041 54 3PZ -0.00344 0.00584 -0.00897 -0.01290 0.03044 55 4XX -0.00032 0.00050 -0.00081 -0.00002 0.00314 56 4YY -0.00019 0.00029 0.00059 -0.00139 -0.00208 57 4ZZ 0.00044 -0.00070 0.00032 0.00223 -0.00034 58 4XY 0.00002 0.00020 0.00096 0.00104 -0.00102 59 4XZ 0.00005 -0.00021 -0.00115 0.00043 0.00305 60 4YZ -0.00021 0.00089 0.00135 -0.00028 -0.00107 61 5 C 1S -0.00286 0.00491 0.00393 0.00194 0.01042 62 2S 0.00451 -0.01372 -0.01094 -0.00489 -0.02666 63 2PX -0.00719 0.01972 0.01273 0.00916 0.01297 64 2PY 0.00107 -0.00357 -0.00155 0.00198 -0.00268 65 2PZ -0.00928 0.02517 0.03431 0.00678 0.01261 66 3S 0.01127 -0.01692 -0.00803 0.00015 -0.06511 67 3PX -0.00672 0.00958 0.00501 0.01306 -0.00291 68 3PY 0.00114 -0.00665 -0.00256 0.00008 -0.02279 69 3PZ -0.00895 0.01631 0.03120 -0.00305 0.01016 70 4XX -0.00105 0.00170 0.00106 0.00096 0.00207 71 4YY 0.00023 -0.00101 -0.00128 -0.00139 -0.00356 72 4ZZ -0.00040 0.00032 0.00214 0.00213 0.00212 73 4XY -0.00024 0.00067 0.00010 -0.00031 0.00027 74 4XZ -0.00167 0.00389 0.00558 0.00301 0.00750 75 4YZ -0.00024 0.00091 0.00289 0.00141 -0.00075 76 6 C 1S 0.01212 -0.02357 -0.05005 -0.02634 -0.02638 77 2S -0.02016 0.03692 0.09923 0.05850 0.05316 78 2PX 0.05711 -0.11884 -0.19563 -0.12577 -0.12699 79 2PY 0.02779 -0.05337 -0.09786 -0.05291 -0.05246 80 2PZ 0.02910 -0.06318 -0.12597 -0.06422 -0.01468 81 3S -0.00686 0.02052 0.11481 0.03209 0.06021 82 3PX 0.01230 -0.03083 -0.07731 -0.06440 -0.05443 83 3PY 0.01154 -0.02424 -0.04434 -0.00918 -0.02361 84 3PZ 0.00605 -0.01641 -0.04534 -0.03227 -0.01025 85 4XX -0.00364 0.00663 -0.00336 0.00613 0.00717 86 4YY 0.00124 -0.00252 -0.00170 -0.00921 -0.00091 87 4ZZ 0.00075 -0.00224 -0.00091 0.00034 -0.00929 88 4XY -0.00380 0.00733 0.00732 -0.00315 0.00627 89 4XZ -0.00414 0.00796 0.00844 0.00588 -0.00266 90 4YZ -0.00212 0.00413 0.00656 -0.00138 -0.00084 91 7 H 1S -0.00794 0.01690 0.00173 -0.02937 0.00055 92 2S -0.01070 0.02254 0.01004 -0.05365 0.00614 93 8 H 1S 0.01310 -0.02679 0.01742 0.04208 0.00915 94 2S 0.01608 -0.02718 0.04658 0.07987 0.02218 95 9 H 1S -0.06201 0.11617 -0.19296 0.14940 -0.09777 96 2S -0.01602 0.03021 -0.17500 0.12963 -0.08768 97 10 H 1S 0.00890 -0.01774 -0.01757 -0.03275 -0.01022 98 2S 0.00911 -0.01737 -0.02909 -0.05998 -0.01694 99 11 H 1S 0.00362 -0.00996 -0.00477 -0.00458 -0.02003 100 2S 0.00393 -0.00965 -0.01947 0.00110 -0.00762 101 12 H 1S -0.00778 0.01910 0.02450 0.01325 0.01593 102 2S -0.01010 0.02766 0.03607 0.01877 0.05430 103 13 H 1S -0.00052 0.00081 0.00547 0.00258 -0.00344 104 2S -0.00083 0.00162 -0.00295 0.00739 0.01825 105 14 H 1S -0.00036 0.00001 -0.00872 -0.00134 0.02057 106 2S 0.00013 -0.00263 -0.02495 -0.00356 0.03950 107 15 C 1S -0.00168 0.00294 0.01061 -0.00238 -0.01214 108 2S 0.00267 -0.00443 -0.02345 0.00467 0.03134 109 2PX -0.00575 0.01036 0.03010 -0.01243 -0.03324 110 2PY 0.00357 -0.00849 -0.00862 -0.00673 -0.02061 111 2PZ 0.00137 -0.00047 -0.01262 0.00454 0.02027 112 3S 0.00680 -0.01182 -0.04302 0.01456 0.05527 113 3PX -0.00139 0.00554 0.00596 -0.00608 0.00387 114 3PY 0.00273 -0.00758 0.00099 -0.00160 -0.02971 115 3PZ 0.00395 -0.00339 -0.00376 0.01617 0.01276 116 4XX 0.00020 -0.00060 0.00208 0.00186 -0.00287 117 4YY -0.00014 0.00045 -0.00135 -0.00159 0.00180 118 4ZZ -0.00015 0.00029 0.00020 0.00044 0.00042 119 4XY -0.00003 0.00052 -0.00069 -0.00003 0.00188 120 4XZ -0.00044 0.00051 0.00219 -0.00080 -0.00283 121 4YZ 0.00028 -0.00055 -0.00079 0.00062 0.00014 122 16 O 1S -0.00024 0.00111 -0.00127 -0.00023 0.00414 123 2S 0.00092 -0.00320 0.00128 0.00142 -0.00615 124 2PX 0.00242 -0.00346 -0.02317 -0.00061 0.02632 125 2PY -0.00232 0.00158 0.00439 -0.00068 0.00110 126 2PZ -0.00027 -0.00156 0.00190 -0.00059 -0.00259 127 3S 0.00043 -0.00555 0.01059 -0.00049 -0.03721 128 3PX 0.00239 -0.00259 -0.01940 0.00230 0.02824 129 3PY -0.00202 0.00219 0.00640 0.00076 -0.00016 130 3PZ -0.00035 -0.00074 -0.00024 -0.00095 0.00060 131 4XX -0.00004 0.00019 -0.00069 0.00019 0.00232 132 4YY 0.00003 -0.00001 -0.00040 0.00011 0.00139 133 4ZZ 0.00027 -0.00046 -0.00072 0.00047 0.00078 134 4XY 0.00008 -0.00010 -0.00067 0.00020 0.00129 135 4XZ -0.00003 0.00007 0.00037 0.00004 -0.00026 136 4YZ 0.00001 -0.00015 -0.00014 0.00023 0.00022 137 17 C 1S -0.00033 0.00021 0.00126 0.00138 -0.00008 138 2S 0.00094 -0.00182 -0.00456 -0.00075 0.00211 139 2PX -0.00176 0.00336 0.00673 0.00271 -0.00192 140 2PY 0.00325 -0.00534 -0.00854 -0.00409 -0.00689 141 2PZ 0.00007 0.00034 0.00477 0.00064 -0.00844 142 3S 0.00114 -0.00173 -0.00628 -0.01146 -0.00356 143 3PX 0.00079 -0.00128 -0.00098 0.00585 -0.00093 144 3PY 0.00157 -0.00365 -0.00611 -0.00227 -0.00324 145 3PZ -0.00090 0.00152 0.00808 0.00168 -0.00585 146 4XX -0.00051 0.00112 0.00221 0.00111 -0.00006 147 4YY 0.00036 -0.00095 -0.00173 -0.00033 0.00072 148 4ZZ 0.00017 -0.00025 -0.00072 -0.00013 -0.00054 149 4XY 0.00013 -0.00066 -0.00062 -0.00043 -0.00103 150 4XZ -0.00008 0.00028 0.00061 -0.00024 -0.00059 151 4YZ -0.00029 0.00035 0.00029 0.00044 0.00131 152 18 C 1S -0.00392 0.00658 0.01416 0.00338 -0.00129 153 2S 0.00751 -0.01604 -0.03444 -0.00883 0.00305 154 2PX -0.00801 0.02326 0.02209 0.00400 0.01174 155 2PY 0.00324 -0.00751 -0.01292 -0.00278 -0.00087 156 2PZ 0.00350 -0.00502 -0.01516 -0.00365 -0.01805 157 3S 0.01322 -0.02472 -0.07869 -0.00590 0.03269 158 3PX -0.00762 0.00710 -0.00380 -0.00154 0.01714 159 3PY 0.00248 -0.00772 -0.02093 -0.00353 0.01165 160 3PZ 0.00184 -0.00857 -0.02975 0.01153 -0.00692 161 4XX -0.00216 0.00451 0.01138 0.00445 -0.00005 162 4YY 0.00031 -0.00124 -0.00409 -0.00166 0.00115 163 4ZZ 0.00044 -0.00170 -0.00468 -0.00074 0.00096 164 4XY -0.00042 0.00100 0.00144 0.00104 0.00159 165 4XZ -0.00116 0.00240 0.00351 0.00099 -0.00030 166 4YZ -0.00004 -0.00011 -0.00002 -0.00097 -0.00227 167 19 H 1S 0.00087 -0.00077 -0.00177 -0.00108 -0.00305 168 2S 0.00145 -0.00190 -0.00652 0.00010 0.00020 169 20 H 1S -0.00206 0.00422 0.00883 0.00332 -0.00039 170 2S -0.00382 0.00747 0.01734 0.00404 -0.00178 171 21 O 1S 0.00129 -0.00334 -0.00786 -0.00278 0.00033 172 2S -0.00361 0.00747 0.01419 0.00732 0.00296 173 2PX 0.01064 -0.02739 -0.04397 -0.01896 -0.01283 174 2PY -0.00087 -0.00524 -0.00445 0.00060 0.00381 175 2PZ -0.00100 -0.00131 -0.00186 0.00262 0.01765 176 3S -0.00372 0.01796 0.06142 0.01304 -0.01752 177 3PX 0.00721 -0.02158 -0.04382 -0.01194 -0.00245 178 3PY -0.00041 -0.00458 -0.00855 -0.00103 0.00459 179 3PZ -0.00208 0.00062 -0.00325 0.00274 0.01951 180 4XX 0.00008 -0.00081 -0.00286 -0.00050 0.00080 181 4YY -0.00033 -0.00013 -0.00122 0.00003 0.00109 182 4ZZ -0.00027 -0.00067 -0.00185 0.00051 0.00169 183 4XY -0.00039 0.00135 0.00209 0.00059 0.00030 184 4XZ 0.00007 0.00009 0.00035 0.00002 -0.00010 185 4YZ 0.00005 0.00010 0.00023 -0.00034 -0.00089 186 22 H 1S 0.00207 -0.00665 -0.01542 -0.00153 0.01474 187 2S 0.00135 -0.00538 -0.01010 0.00861 -0.00283 188 23 H 1S -0.00016 0.00008 0.00103 0.00174 0.00279 189 2S 0.00077 -0.00152 0.01464 0.00842 -0.02326 6 7 8 9 10 6 3S 0.27554 7 3PX 0.01154 0.07845 8 3PY 0.01845 0.00829 0.05821 9 3PZ 0.00078 -0.04673 0.00038 0.14287 10 4XX -0.00046 0.00009 0.00360 -0.00014 0.00099 11 4YY -0.00254 -0.00138 -0.00281 -0.00047 -0.00040 12 4ZZ -0.00854 0.00048 -0.00002 0.00036 0.00026 13 4XY -0.00631 0.00184 -0.00036 0.00565 -0.00007 14 4XZ 0.00740 -0.00003 0.00266 0.00025 0.00024 15 4YZ -0.00224 0.00614 -0.00024 -0.00632 -0.00013 16 2 C 1S 0.00061 0.00324 0.01202 0.00110 0.00336 17 2S 0.02730 -0.00160 -0.04230 0.00203 -0.00755 18 2PX 0.01906 0.06810 0.00059 -0.07813 -0.00072 19 2PY 0.12847 -0.01775 -0.08915 -0.00855 -0.01116 20 2PZ -0.00364 -0.08466 0.00061 0.18104 0.00038 21 3S -0.02031 0.00673 -0.01642 -0.00599 -0.00723 22 3PX 0.00673 0.04539 0.00843 -0.06195 -0.00026 23 3PY 0.01642 -0.00843 -0.01710 -0.00394 -0.00365 24 3PZ -0.00599 -0.06194 0.00394 0.12598 0.00069 25 4XX -0.00723 -0.00026 0.00365 0.00069 0.00042 26 4YY 0.01049 -0.00007 -0.00169 0.00009 -0.00016 27 4ZZ -0.00400 0.00010 0.00227 -0.00100 0.00033 28 4XY -0.00246 0.00538 0.00119 -0.00263 0.00001 29 4XZ -0.00290 0.00035 0.00158 -0.00045 0.00003 30 4YZ -0.00142 -0.00253 0.00031 0.00902 -0.00002 31 3 C 1S -0.00340 -0.00480 -0.00154 -0.00268 -0.00006 32 2S -0.02544 -0.00529 0.01620 -0.00364 0.00010 33 2PX -0.01041 -0.02065 0.00044 0.00744 -0.00061 34 2PY -0.09582 -0.00861 0.04641 -0.00385 0.00021 35 2PZ -0.01376 0.00420 0.01239 -0.03998 -0.00022 36 3S -0.01996 -0.01881 0.00446 0.00599 0.00018 37 3PX -0.00420 -0.00577 -0.00585 0.00486 -0.00138 38 3PY -0.03606 -0.00707 0.00693 0.00502 0.00028 39 3PZ -0.00107 0.01001 0.00465 -0.02352 -0.00041 40 4XX -0.00189 -0.00281 0.00083 0.00623 0.00001 41 4YY 0.00650 0.00058 -0.00408 0.00015 -0.00019 42 4ZZ -0.00203 0.00274 0.00184 -0.00616 0.00004 43 4XY -0.00230 -0.00051 0.00190 -0.00099 0.00027 44 4XZ 0.00019 0.00283 -0.00035 -0.00441 -0.00006 45 4YZ -0.00154 -0.00103 0.00113 0.00023 0.00009 46 4 C 1S 0.00367 -0.00353 -0.00167 0.01063 0.00014 47 2S -0.01588 0.00536 0.00776 -0.02543 -0.00021 48 2PX 0.00198 -0.01184 -0.01014 0.01567 0.00002 49 2PY -0.01739 -0.01509 -0.00491 0.00273 -0.00142 50 2PZ 0.05676 -0.00191 -0.02799 0.05486 0.00026 51 3S -0.03272 0.01328 0.01647 -0.05264 -0.00091 52 3PX 0.00125 -0.00143 -0.00201 0.00444 0.00014 53 3PY -0.01655 -0.01531 -0.00002 0.00959 -0.00101 54 3PZ 0.02784 -0.00124 -0.01596 0.03000 -0.00012 55 4XX 0.00228 -0.00015 -0.00076 0.00281 0.00005 56 4YY 0.00139 0.00040 -0.00137 -0.00155 -0.00005 57 4ZZ -0.00255 -0.00010 0.00190 -0.00051 0.00007 58 4XY 0.00070 0.00108 0.00107 -0.00064 0.00003 59 4XZ 0.00021 -0.00076 -0.00030 0.00214 -0.00001 60 4YZ -0.00021 0.00007 0.00099 -0.00108 -0.00003 61 5 C 1S 0.00839 0.00317 0.00113 0.01128 -0.00015 62 2S -0.00539 0.00004 -0.00899 -0.02178 -0.00053 63 2PX 0.02898 0.01282 0.02068 0.01343 0.00066 64 2PY 0.00561 0.00753 0.00153 -0.00294 0.00058 65 2PZ 0.00295 0.00238 0.03507 0.01456 0.00025 66 3S 0.01165 0.01148 -0.01492 -0.04490 -0.00043 67 3PX 0.01328 0.00631 0.01214 0.00041 0.00070 68 3PY -0.01026 0.00393 0.00264 -0.01611 0.00007 69 3PZ -0.00812 0.00008 0.01373 0.00449 0.00068 70 4XX 0.00165 0.00021 0.00174 0.00164 0.00003 71 4YY -0.00237 -0.00038 0.00018 -0.00209 -0.00017 72 4ZZ 0.00058 0.00050 -0.00081 0.00075 0.00029 73 4XY 0.00115 0.00051 0.00074 0.00044 0.00002 74 4XZ 0.00420 0.00208 0.00246 0.00392 -0.00008 75 4YZ -0.00018 0.00085 0.00186 -0.00097 0.00009 76 6 C 1S 0.02207 0.00300 -0.00578 0.00119 -0.00322 77 2S 0.00061 0.01844 0.00515 0.01022 0.00608 78 2PX -0.11298 -0.07614 -0.07672 -0.04438 0.00296 79 2PY -0.09555 -0.03887 0.00698 -0.02138 -0.00678 80 2PZ -0.02454 -0.02961 -0.04435 -0.00192 -0.00630 81 3S -0.05106 0.00722 -0.00340 0.00617 0.00625 82 3PX -0.02620 -0.02688 -0.03341 -0.01919 0.00074 83 3PY -0.01731 -0.00859 0.00277 -0.00598 -0.00276 84 3PZ 0.00720 -0.00470 -0.01836 -0.00296 -0.00319 85 4XX 0.00750 -0.00229 0.00270 0.00575 0.00028 86 4YY -0.00649 -0.00150 -0.00159 -0.00087 -0.00058 87 4ZZ 0.00132 0.00199 -0.00107 -0.00570 -0.00001 88 4XY 0.00648 0.00248 0.00028 0.00268 -0.00034 89 4XZ 0.00799 0.00487 0.00382 -0.00309 -0.00008 90 4YZ 0.00299 0.00234 0.00048 -0.00108 0.00011 91 7 H 1S 0.05755 0.00350 -0.03076 0.00151 -0.00071 92 2S 0.05643 0.00414 -0.03883 0.00252 -0.00118 93 8 H 1S -0.04530 0.00279 0.02016 0.00131 0.00136 94 2S -0.04360 0.01103 0.03482 0.00407 0.00287 95 9 H 1S 0.11510 -0.06147 0.04592 -0.03090 0.00468 96 2S 0.04512 -0.05292 0.02971 -0.02564 0.00479 97 10 H 1S -0.06393 -0.01711 0.00175 -0.00988 -0.00300 98 2S -0.05681 -0.01814 -0.00304 -0.01097 -0.00464 99 11 H 1S -0.01810 -0.00666 -0.00324 -0.01410 0.00021 100 2S -0.01880 -0.01469 -0.00113 -0.00159 0.00100 101 12 H 1S 0.02230 0.01307 0.02350 0.01040 0.00038 102 2S 0.03304 0.01580 0.02963 0.03486 0.00000 103 13 H 1S 0.01513 0.01064 0.00083 0.00123 0.00036 104 2S 0.01418 0.00279 0.00167 0.01613 0.00065 105 14 H 1S 0.01201 -0.00481 -0.01094 0.01841 0.00037 106 2S 0.00982 -0.01525 -0.01480 0.03146 0.00050 107 15 C 1S 0.00538 0.00569 -0.00375 -0.01052 -0.00013 108 2S -0.00631 -0.01246 0.00582 0.02568 0.00010 109 2PX 0.04538 0.03237 -0.01742 -0.02686 -0.00109 110 2PY -0.00587 0.00070 -0.00083 -0.01611 -0.00105 111 2PZ -0.01963 -0.01505 0.00315 0.01501 -0.00026 112 3S -0.02631 -0.02543 0.02313 0.04377 0.00001 113 3PX 0.00510 0.00170 -0.00530 -0.00084 -0.00043 114 3PY -0.00605 0.00847 0.00402 -0.02018 -0.00103 115 3PZ -0.01419 -0.00786 0.00979 0.00859 0.00051 116 4XX 0.00020 0.00235 -0.00010 -0.00128 -0.00001 117 4YY 0.00040 -0.00179 -0.00105 0.00096 0.00002 118 4ZZ 0.00043 0.00010 0.00091 -0.00023 0.00001 119 4XY 0.00082 -0.00030 0.00037 0.00141 -0.00020 120 4XZ 0.00418 0.00265 -0.00156 -0.00184 -0.00004 121 4YZ -0.00111 -0.00044 0.00019 0.00045 0.00019 122 16 O 1S -0.00455 -0.00269 0.00246 0.00257 -0.00007 123 2S 0.01073 0.00585 -0.00627 -0.00282 0.00028 124 2PX -0.03238 -0.02427 0.01115 0.02082 0.00028 125 2PY 0.03314 0.02396 -0.00972 0.01211 0.00006 126 2PZ 0.01257 -0.00025 0.00282 -0.00827 -0.00001 127 3S 0.01972 0.01764 -0.00823 -0.02364 -0.00008 128 3PX -0.02410 -0.01995 0.00931 0.02122 0.00026 129 3PY 0.02710 0.01929 -0.00639 0.00773 0.00001 130 3PZ 0.01212 -0.00025 0.00106 -0.00435 -0.00004 131 4XX 0.00040 -0.00060 0.00036 0.00161 0.00001 132 4YY 0.00063 0.00033 -0.00046 0.00147 0.00002 133 4ZZ -0.00149 -0.00097 0.00022 0.00038 0.00009 134 4XY -0.00155 -0.00125 0.00061 0.00090 0.00006 135 4XZ 0.00052 0.00052 -0.00009 -0.00006 0.00000 136 4YZ 0.00027 -0.00015 0.00008 0.00003 0.00004 137 17 C 1S 0.00294 0.00201 0.00103 -0.00008 -0.00012 138 2S -0.00678 -0.00403 -0.00317 0.00239 0.00039 139 2PX 0.01864 0.00881 0.00790 -0.00162 -0.00061 140 2PY -0.02004 -0.01205 -0.00372 -0.00663 0.00040 141 2PZ -0.00640 0.00185 -0.00068 -0.00950 -0.00046 142 3S -0.00700 -0.00410 -0.00692 -0.00107 0.00019 143 3PX 0.00143 0.00037 0.00359 -0.00086 0.00003 144 3PY 0.00224 0.00051 -0.00360 0.00041 0.00018 145 3PZ 0.00816 0.00788 0.00247 -0.00581 -0.00064 146 4XX 0.00401 0.00227 0.00132 -0.00007 -0.00015 147 4YY 0.00023 -0.00060 -0.00002 0.00091 0.00010 148 4ZZ -0.00434 -0.00182 -0.00098 -0.00083 0.00005 149 4XY 0.00107 0.00059 -0.00137 -0.00044 0.00007 150 4XZ -0.00088 -0.00005 -0.00038 -0.00059 -0.00004 151 4YZ 0.00368 0.00207 0.00065 0.00190 -0.00008 152 18 C 1S 0.01391 0.01499 0.00639 -0.00338 -0.00162 153 2S -0.02868 -0.03187 -0.01123 0.00869 0.00330 154 2PX 0.01712 0.01619 0.02648 -0.00479 -0.00826 155 2PY -0.01148 -0.00896 -0.00558 0.00852 0.00203 156 2PZ -0.02249 -0.01669 -0.00821 -0.00700 0.00487 157 3S -0.01082 -0.04879 -0.02558 0.03562 0.00348 158 3PX -0.00032 -0.00235 0.00314 0.00617 -0.00265 159 3PY -0.01411 -0.01140 0.00001 0.01436 0.00071 160 3PZ -0.00386 -0.01215 -0.00337 0.00277 0.00228 161 4XX -0.00039 0.00263 0.00208 -0.00248 0.00022 162 4YY -0.00059 -0.00100 0.00002 0.00139 -0.00022 163 4ZZ 0.00211 -0.00034 -0.00072 0.00166 -0.00017 164 4XY 0.00185 0.00106 0.00145 0.00085 -0.00016 165 4XZ 0.00328 0.00254 0.00303 -0.00046 -0.00045 166 4YZ 0.00043 0.00067 -0.00007 -0.00134 0.00002 167 19 H 1S -0.01791 -0.00645 -0.00457 -0.00457 0.00015 168 2S -0.03063 -0.01434 -0.00636 -0.00248 0.00070 169 20 H 1S 0.01971 0.01023 0.00640 0.00016 -0.00056 170 2S 0.03083 0.01775 0.00903 -0.00135 -0.00104 171 21 O 1S -0.00220 -0.00309 -0.00641 0.00144 0.00023 172 2S -0.00159 0.00163 0.01456 -0.00138 -0.00044 173 2PX -0.04394 -0.02981 -0.03402 -0.00730 0.00349 174 2PY 0.05522 0.02881 0.00127 0.01499 0.00017 175 2PZ 0.07136 0.03278 0.01417 0.02855 -0.00069 176 3S 0.01680 0.02940 0.02588 -0.02046 -0.00066 177 3PX -0.03510 -0.02879 -0.02474 0.00023 0.00246 178 3PY 0.03698 0.01710 -0.00121 0.01223 0.00014 179 3PZ 0.05330 0.02254 0.01261 0.02454 -0.00115 180 4XX -0.00013 -0.00134 -0.00018 0.00130 0.00011 181 4YY -0.00358 -0.00235 -0.00061 0.00019 0.00000 182 4ZZ -0.00016 -0.00067 -0.00030 0.00134 -0.00002 183 4XY 0.00090 0.00078 0.00127 -0.00025 -0.00017 184 4XZ -0.00119 -0.00052 0.00004 -0.00044 -0.00005 185 4YZ -0.00219 -0.00090 -0.00051 -0.00126 -0.00003 186 22 H 1S 0.00526 -0.00454 -0.00155 0.01347 -0.00133 187 2S 0.01674 0.00795 0.00317 0.00184 -0.00193 188 23 H 1S 0.00701 0.00300 0.00240 0.00220 0.00078 189 2S 0.00372 0.01070 0.00492 -0.01814 0.00116 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00001 0.00081 13 4XY 0.00004 0.00014 0.00146 14 4XZ -0.00032 -0.00007 -0.00026 0.00054 15 4YZ 0.00001 0.00017 0.00040 -0.00005 0.00087 16 2 C 1S -0.00601 0.00258 -0.00026 0.00067 -0.00016 17 2S 0.01075 -0.00559 -0.00001 -0.00160 -0.00002 18 2PX 0.00072 -0.00049 -0.01445 0.00060 0.00013 19 2PY 0.00494 -0.00813 -0.00082 -0.00262 -0.00038 20 2PZ 0.00058 -0.00123 0.00011 -0.00022 -0.01450 21 3S 0.01049 -0.00400 0.00246 -0.00290 0.00142 22 3PX -0.00007 0.00010 -0.00538 0.00035 0.00253 23 3PY 0.00169 -0.00227 0.00119 -0.00158 0.00031 24 3PZ 0.00009 -0.00100 0.00263 -0.00045 -0.00902 25 4XX -0.00016 0.00033 -0.00001 0.00003 0.00002 26 4YY -0.00007 -0.00037 0.00006 0.00016 0.00002 27 4ZZ -0.00037 0.00035 -0.00001 0.00004 -0.00004 28 4XY -0.00006 0.00001 0.00091 -0.00005 0.00074 29 4XZ 0.00016 0.00004 0.00005 0.00003 -0.00002 30 4YZ -0.00002 0.00004 0.00074 0.00002 -0.00017 31 3 C 1S -0.00069 -0.00006 0.00166 0.00000 0.00091 32 2S 0.00138 0.00017 -0.00338 -0.00022 -0.00191 33 2PX -0.00280 0.00036 0.00804 -0.00067 0.00511 34 2PY 0.00288 0.00006 -0.00494 0.00000 -0.00270 35 2PZ -0.00157 0.00001 0.00525 -0.00070 0.00070 36 3S 0.00085 0.00012 -0.00553 0.00041 -0.00289 37 3PX -0.00052 0.00002 0.00389 -0.00048 0.00265 38 3PY 0.00067 0.00001 -0.00265 0.00044 -0.00133 39 3PZ -0.00027 -0.00050 0.00240 -0.00070 0.00079 40 4XX 0.00021 -0.00002 0.00010 -0.00001 -0.00034 41 4YY -0.00008 -0.00014 0.00019 -0.00005 0.00010 42 4ZZ -0.00003 0.00009 -0.00004 0.00000 0.00037 43 4XY -0.00027 0.00018 0.00022 0.00004 0.00023 44 4XZ 0.00020 -0.00003 -0.00034 0.00002 0.00014 45 4YZ -0.00015 0.00014 0.00025 0.00005 -0.00008 46 4 C 1S -0.00015 -0.00040 0.00001 0.00006 -0.00026 47 2S 0.00033 0.00070 0.00031 -0.00022 0.00086 48 2PX 0.00053 -0.00075 -0.00049 -0.00027 -0.00047 49 2PY 0.00132 0.00016 0.00034 -0.00073 -0.00114 50 2PZ 0.00036 -0.00095 -0.00106 0.00001 -0.00028 51 3S 0.00145 0.00118 0.00030 -0.00060 0.00251 52 3PX 0.00009 -0.00018 -0.00010 0.00004 0.00025 53 3PY 0.00154 -0.00024 0.00036 -0.00089 -0.00138 54 3PZ 0.00037 -0.00058 -0.00104 0.00013 -0.00016 55 4XX 0.00002 -0.00007 -0.00004 0.00001 -0.00006 56 4YY -0.00007 0.00004 0.00005 0.00001 0.00013 57 4ZZ 0.00001 -0.00001 -0.00007 -0.00001 -0.00007 58 4XY 0.00001 -0.00004 0.00002 0.00001 0.00001 59 4XZ 0.00010 -0.00006 -0.00020 0.00000 -0.00029 60 4YZ 0.00006 -0.00016 0.00025 -0.00021 -0.00003 61 5 C 1S 0.00034 -0.00141 0.00071 -0.00061 -0.00069 62 2S -0.00114 0.00253 -0.00162 0.00154 0.00117 63 2PX 0.00128 -0.00288 0.00094 -0.00039 -0.00093 64 2PY -0.00073 0.00081 -0.00169 0.00115 0.00115 65 2PZ 0.00251 -0.00640 0.00387 -0.00691 -0.00302 66 3S -0.00226 0.00337 -0.00310 0.00193 0.00230 67 3PX 0.00046 -0.00130 -0.00006 0.00002 -0.00043 68 3PY 0.00015 0.00045 -0.00168 0.00031 0.00077 69 3PZ 0.00108 -0.00365 0.00265 -0.00330 -0.00139 70 4XX 0.00004 -0.00023 0.00010 -0.00020 -0.00014 71 4YY 0.00028 -0.00002 0.00003 -0.00016 0.00007 72 4ZZ -0.00026 0.00012 0.00002 0.00030 0.00009 73 4XY 0.00004 -0.00010 0.00004 -0.00002 -0.00006 74 4XZ -0.00005 -0.00009 0.00032 0.00017 0.00006 75 4YZ -0.00014 -0.00014 0.00002 -0.00015 -0.00013 76 6 C 1S 0.00122 0.00009 -0.00386 -0.00267 -0.00201 77 2S -0.00297 -0.00022 0.00690 0.00543 0.00372 78 2PX 0.00350 0.00026 -0.00738 -0.00547 -0.00627 79 2PY 0.01117 -0.00015 0.00305 -0.00523 0.00158 80 2PZ 0.00190 0.00805 -0.00644 0.00391 0.00180 81 3S -0.00265 -0.00102 0.00935 0.00367 0.00351 82 3PX 0.00166 -0.00085 -0.00372 -0.00209 -0.00301 83 3PY 0.00413 0.00082 0.00062 -0.00152 0.00103 84 3PZ 0.00098 0.00313 -0.00337 0.00185 0.00132 85 4XX -0.00030 -0.00028 -0.00008 0.00013 -0.00056 86 4YY 0.00076 -0.00008 0.00035 -0.00037 0.00019 87 4ZZ -0.00023 0.00028 -0.00057 0.00008 0.00022 88 4XY 0.00001 -0.00018 0.00027 0.00013 0.00012 89 4XZ -0.00011 -0.00018 -0.00004 0.00034 0.00039 90 4YZ -0.00003 -0.00037 0.00013 -0.00014 0.00008 91 7 H 1S -0.00103 -0.00037 0.00166 -0.00023 0.00093 92 2S -0.00095 -0.00067 0.00209 -0.00028 0.00126 93 8 H 1S 0.00145 0.00116 0.00832 0.00015 0.00417 94 2S -0.00152 0.00184 0.00859 0.00061 0.00422 95 9 H 1S -0.00243 -0.00319 -0.01270 0.00628 -0.00651 96 2S -0.00209 -0.00025 -0.01186 0.00423 -0.00598 97 10 H 1S 0.00670 -0.00057 0.00499 -0.00188 0.00258 98 2S 0.00698 -0.00099 0.00307 -0.00313 0.00153 99 11 H 1S -0.00052 0.00024 -0.00058 -0.00149 -0.00026 100 2S -0.00034 -0.00046 -0.00055 -0.00172 -0.00157 101 12 H 1S 0.00036 -0.00226 0.00135 -0.00097 -0.00062 102 2S 0.00021 -0.00238 0.00304 -0.00083 -0.00078 103 13 H 1S -0.00043 0.00040 0.00003 0.00044 0.00102 104 2S -0.00072 0.00031 0.00055 0.00062 0.00046 105 14 H 1S 0.00027 -0.00022 -0.00120 0.00016 -0.00044 106 2S 0.00025 -0.00027 -0.00191 0.00023 -0.00220 107 15 C 1S -0.00005 -0.00009 -0.00035 0.00029 0.00006 108 2S 0.00029 0.00029 0.00105 -0.00037 -0.00002 109 2PX 0.00027 0.00005 -0.00055 0.00065 -0.00012 110 2PY 0.00149 -0.00034 -0.00112 -0.00099 0.00099 111 2PZ 0.00030 -0.00003 0.00045 0.00002 0.00067 112 3S 0.00145 -0.00047 0.00361 -0.00168 -0.00118 113 3PX 0.00008 -0.00007 0.00050 0.00014 -0.00057 114 3PY 0.00143 -0.00020 -0.00084 -0.00073 0.00109 115 3PZ -0.00016 0.00003 0.00131 -0.00020 0.00014 116 4XX 0.00009 -0.00002 -0.00042 0.00009 0.00000 117 4YY -0.00004 -0.00003 0.00016 -0.00008 -0.00003 118 4ZZ -0.00008 0.00005 0.00020 0.00003 -0.00006 119 4XY 0.00006 0.00007 0.00012 0.00001 0.00014 120 4XZ 0.00002 0.00000 -0.00013 0.00004 0.00002 121 4YZ -0.00004 -0.00006 -0.00005 0.00000 -0.00017 122 16 O 1S -0.00007 0.00004 0.00036 -0.00004 -0.00003 123 2S 0.00006 -0.00009 -0.00070 0.00009 -0.00015 124 2PX -0.00029 -0.00035 0.00165 -0.00069 0.00064 125 2PY -0.00041 -0.00023 -0.00008 0.00050 0.00003 126 2PZ -0.00012 0.00010 0.00022 -0.00028 -0.00060 127 3S 0.00036 0.00009 -0.00298 0.00029 0.00101 128 3PX -0.00019 -0.00019 0.00179 -0.00054 0.00017 129 3PY -0.00036 -0.00009 -0.00024 0.00050 0.00015 130 3PZ -0.00004 0.00010 0.00025 -0.00017 -0.00071 131 4XX -0.00002 0.00002 0.00012 0.00001 -0.00005 132 4YY -0.00003 -0.00001 0.00007 0.00000 -0.00007 133 4ZZ -0.00005 -0.00001 0.00007 -0.00002 -0.00011 134 4XY -0.00006 -0.00001 0.00009 -0.00002 -0.00001 135 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00001 136 4YZ -0.00003 0.00000 0.00001 0.00000 -0.00006 137 17 C 1S -0.00002 -0.00014 -0.00006 0.00009 0.00013 138 2S -0.00017 0.00022 0.00016 -0.00007 -0.00040 139 2PX 0.00036 -0.00006 -0.00018 0.00032 0.00048 140 2PY 0.00032 0.00037 -0.00059 -0.00040 -0.00057 141 2PZ 0.00010 0.00008 -0.00028 0.00012 0.00054 142 3S -0.00016 0.00015 0.00005 -0.00020 -0.00029 143 3PX -0.00001 0.00008 -0.00008 0.00016 0.00014 144 3PY 0.00008 0.00008 -0.00047 -0.00010 -0.00026 145 3PZ 0.00017 0.00041 -0.00022 0.00024 0.00057 146 4XX 0.00008 0.00009 -0.00004 0.00009 0.00006 147 4YY -0.00004 -0.00002 0.00004 -0.00007 -0.00004 148 4ZZ -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 149 4XY -0.00004 -0.00007 -0.00007 -0.00001 -0.00008 150 4XZ 0.00002 0.00001 -0.00001 0.00000 0.00002 151 4YZ 0.00001 0.00002 0.00004 0.00005 0.00011 152 18 C 1S 0.00022 -0.00023 0.00002 0.00049 0.00119 153 2S -0.00083 -0.00033 -0.00018 -0.00156 -0.00256 154 2PX 0.00306 0.00304 -0.00042 0.00164 0.00365 155 2PY -0.00071 -0.00006 -0.00016 -0.00004 -0.00251 156 2PZ -0.00058 -0.00230 -0.00034 0.00002 -0.00257 157 3S -0.00180 0.00057 -0.00105 -0.00107 -0.00413 158 3PX 0.00114 0.00099 0.00004 0.00105 0.00065 159 3PY 0.00036 -0.00040 0.00008 -0.00060 -0.00207 160 3PZ -0.00045 -0.00030 -0.00123 0.00042 -0.00165 161 4XX -0.00023 -0.00019 0.00025 0.00019 0.00020 162 4YY 0.00029 -0.00004 0.00007 -0.00014 0.00000 163 4ZZ 0.00000 0.00031 -0.00019 0.00013 -0.00004 164 4XY -0.00010 0.00009 -0.00012 0.00011 0.00010 165 4XZ 0.00019 0.00008 0.00001 -0.00002 0.00023 166 4YZ 0.00011 -0.00006 0.00002 0.00000 0.00003 167 19 H 1S -0.00010 -0.00016 -0.00007 -0.00008 -0.00005 168 2S -0.00022 -0.00072 0.00004 -0.00028 -0.00038 169 20 H 1S 0.00032 0.00024 -0.00012 0.00035 0.00030 170 2S 0.00053 0.00033 -0.00022 0.00047 0.00064 171 21 O 1S 0.00011 0.00011 -0.00015 -0.00008 -0.00035 172 2S -0.00010 0.00019 0.00030 0.00025 0.00056 173 2PX -0.00128 -0.00175 -0.00039 -0.00157 -0.00235 174 2PY -0.00049 -0.00080 -0.00003 0.00030 0.00055 175 2PZ 0.00063 0.00126 0.00039 0.00023 0.00100 176 3S -0.00047 -0.00072 0.00104 0.00000 0.00266 177 3PX -0.00078 -0.00101 -0.00047 -0.00090 -0.00222 178 3PY -0.00037 -0.00043 -0.00009 0.00024 0.00028 179 3PZ 0.00068 0.00118 0.00040 0.00033 0.00080 180 4XX 0.00001 0.00002 -0.00005 -0.00001 -0.00018 181 4YY 0.00004 0.00006 0.00002 0.00000 -0.00009 182 4ZZ -0.00003 0.00008 -0.00001 0.00005 -0.00003 183 4XY 0.00007 0.00007 0.00002 0.00004 0.00012 184 4XZ 0.00000 0.00003 -0.00001 -0.00002 0.00002 185 4YZ 0.00001 -0.00005 -0.00001 -0.00001 0.00001 186 22 H 1S -0.00024 0.00179 -0.00041 -0.00013 -0.00001 187 2S -0.00024 0.00247 -0.00143 0.00097 0.00123 188 23 H 1S -0.00054 0.00009 0.00067 0.00002 -0.00092 189 2S -0.00083 0.00017 0.00035 0.00014 -0.00034 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.06274 0.32470 18 2PX 0.00265 0.00113 0.38939 19 2PY -0.00303 0.00581 0.00526 0.42582 20 2PZ 0.00125 0.00233 0.02653 0.00357 0.35080 21 3S -0.17164 0.26594 -0.00437 -0.02337 -0.00594 22 3PX -0.00291 -0.00557 0.15550 -0.00879 -0.04153 23 3PY 0.00439 -0.02373 -0.01481 0.13744 -0.00303 24 3PZ -0.00087 -0.00242 -0.04236 -0.00246 0.21435 25 4XX -0.01736 -0.00271 0.00048 -0.01450 -0.00068 26 4YY -0.01750 -0.00161 -0.00371 0.01152 -0.00164 27 4ZZ -0.01250 -0.01263 -0.00010 -0.00393 0.00080 28 4XY -0.00232 0.00445 -0.01117 -0.00341 -0.01231 29 4XZ -0.00373 0.00759 -0.00068 -0.00849 0.00070 30 4YZ -0.00114 0.00231 -0.01238 -0.00179 0.00672 31 3 C 1S 0.01212 -0.02357 -0.05005 0.02635 -0.02638 32 2S -0.02016 0.03692 0.09922 -0.05851 0.05316 33 2PX 0.05711 -0.11884 -0.19560 0.12579 -0.12698 34 2PY -0.02780 0.05339 0.09788 -0.05294 0.05247 35 2PZ 0.02910 -0.06317 -0.12596 0.06424 -0.01468 36 3S -0.00686 0.02052 0.11481 -0.03211 0.06021 37 3PX 0.01230 -0.03083 -0.07730 0.06441 -0.05443 38 3PY -0.01154 0.02424 0.04435 -0.00920 0.02362 39 3PZ 0.00605 -0.01641 -0.04534 0.03227 -0.01024 40 4XX -0.00364 0.00663 -0.00336 -0.00613 0.00717 41 4YY 0.00124 -0.00251 -0.00170 0.00921 -0.00091 42 4ZZ 0.00075 -0.00224 -0.00091 -0.00034 -0.00929 43 4XY 0.00380 -0.00733 -0.00732 -0.00315 -0.00627 44 4XZ -0.00414 0.00796 0.00843 -0.00588 -0.00266 45 4YZ 0.00212 -0.00413 -0.00656 -0.00137 0.00084 46 4 C 1S -0.00286 0.00491 0.00393 -0.00194 0.01042 47 2S 0.00451 -0.01372 -0.01094 0.00489 -0.02666 48 2PX -0.00719 0.01973 0.01273 -0.00917 0.01298 49 2PY -0.00107 0.00356 0.00155 0.00198 0.00268 50 2PZ -0.00928 0.02517 0.03431 -0.00678 0.01261 51 3S 0.01127 -0.01692 -0.00803 -0.00015 -0.06511 52 3PX -0.00672 0.00958 0.00501 -0.01306 -0.00291 53 3PY -0.00114 0.00665 0.00256 0.00008 0.02279 54 3PZ -0.00895 0.01631 0.03121 0.00305 0.01016 55 4XX -0.00105 0.00170 0.00106 -0.00096 0.00207 56 4YY 0.00023 -0.00101 -0.00128 0.00139 -0.00356 57 4ZZ -0.00040 0.00032 0.00214 -0.00213 0.00212 58 4XY 0.00024 -0.00067 -0.00010 -0.00030 -0.00027 59 4XZ -0.00167 0.00389 0.00558 -0.00301 0.00750 60 4YZ 0.00024 -0.00091 -0.00289 0.00141 0.00075 61 5 C 1S -0.00191 0.00373 -0.00218 0.00181 0.01473 62 2S 0.00368 -0.00598 0.00784 -0.00423 -0.03304 63 2PX -0.00113 0.00319 -0.00813 0.00455 0.02082 64 2PY -0.00362 0.00781 0.01989 -0.00818 -0.00038 65 2PZ -0.00520 0.00799 -0.01746 0.01305 0.05450 66 3S 0.00680 -0.01571 0.01134 -0.01140 -0.07427 67 3PX 0.00107 0.00030 0.00198 -0.00528 0.00603 68 3PY -0.00237 0.00678 0.02264 -0.00458 -0.01041 69 3PZ -0.00345 0.00584 -0.00897 0.01290 0.03044 70 4XX -0.00032 0.00050 -0.00081 0.00002 0.00314 71 4YY -0.00019 0.00029 0.00059 0.00139 -0.00208 72 4ZZ 0.00044 -0.00070 0.00032 -0.00223 -0.00034 73 4XY -0.00002 -0.00020 -0.00096 0.00104 0.00102 74 4XZ 0.00005 -0.00021 -0.00115 -0.00043 0.00305 75 4YZ 0.00021 -0.00089 -0.00135 -0.00028 0.00107 76 6 C 1S -0.00328 0.00743 0.00505 0.01005 0.00230 77 2S 0.00883 -0.01853 -0.01246 -0.03047 -0.00784 78 2PX -0.00935 0.02750 0.00595 0.03377 0.02082 79 2PY -0.01232 0.02714 0.00747 0.03468 0.00320 80 2PZ -0.00516 0.01529 0.02610 0.01587 -0.02918 81 3S 0.00350 -0.01297 -0.04540 -0.02084 -0.00430 82 3PX -0.00733 0.01677 0.01626 0.03581 0.01675 83 3PY -0.00281 0.00901 0.00697 -0.00125 -0.00745 84 3PZ -0.00442 0.00999 0.02699 0.01670 -0.01879 85 4XX 0.00054 -0.00120 -0.00490 -0.00160 0.00796 86 4YY -0.00154 0.00362 0.00165 0.00698 0.00069 87 4ZZ 0.00049 -0.00094 0.00340 -0.00184 -0.00862 88 4XY -0.00122 0.00231 0.00068 0.00622 0.00155 89 4XZ 0.00022 -0.00068 0.00318 -0.00013 -0.00636 90 4YZ -0.00063 0.00110 0.00124 0.00312 -0.00100 91 7 H 1S 0.00890 -0.01774 -0.01757 0.03275 -0.01022 92 2S 0.00911 -0.01737 -0.02909 0.05998 -0.01693 93 8 H 1S -0.06201 0.11617 -0.19297 -0.14937 -0.09778 94 2S -0.01602 0.03021 -0.17501 -0.12961 -0.08768 95 9 H 1S 0.01310 -0.02679 0.01741 -0.04209 0.00915 96 2S 0.01608 -0.02718 0.04657 -0.07988 0.02218 97 10 H 1S -0.00794 0.01690 0.00174 0.02937 0.00055 98 2S -0.01070 0.02254 0.01005 0.05364 0.00614 99 11 H 1S -0.00052 0.00081 0.00547 -0.00258 -0.00344 100 2S -0.00083 0.00162 -0.00295 -0.00739 0.01825 101 12 H 1S -0.00036 0.00001 -0.00872 0.00134 0.02057 102 2S 0.00013 -0.00263 -0.02495 0.00356 0.03950 103 13 H 1S 0.00362 -0.00996 -0.00477 0.00459 -0.02003 104 2S 0.00393 -0.00965 -0.01947 -0.00110 -0.00762 105 14 H 1S -0.00778 0.01910 0.02450 -0.01325 0.01593 106 2S -0.01010 0.02766 0.03607 -0.01878 0.05430 107 15 C 1S -0.00392 0.00658 0.01416 -0.00338 -0.00129 108 2S 0.00751 -0.01604 -0.03444 0.00883 0.00305 109 2PX -0.00801 0.02326 0.02209 -0.00400 0.01174 110 2PY -0.00324 0.00751 0.01292 -0.00278 0.00087 111 2PZ 0.00350 -0.00503 -0.01515 0.00366 -0.01804 112 3S 0.01322 -0.02471 -0.07869 0.00591 0.03269 113 3PX -0.00762 0.00710 -0.00379 0.00153 0.01714 114 3PY -0.00248 0.00772 0.02094 -0.00353 -0.01165 115 3PZ 0.00184 -0.00857 -0.02976 -0.01152 -0.00692 116 4XX -0.00216 0.00451 0.01138 -0.00445 -0.00005 117 4YY 0.00031 -0.00124 -0.00409 0.00166 0.00115 118 4ZZ 0.00044 -0.00170 -0.00468 0.00074 0.00096 119 4XY 0.00043 -0.00100 -0.00144 0.00104 -0.00159 120 4XZ -0.00116 0.00240 0.00351 -0.00099 -0.00030 121 4YZ 0.00004 0.00011 0.00002 -0.00097 0.00227 122 16 O 1S 0.00129 -0.00334 -0.00786 0.00278 0.00033 123 2S -0.00361 0.00747 0.01418 -0.00732 0.00296 124 2PX 0.01063 -0.02738 -0.04396 0.01896 -0.01282 125 2PY 0.00087 0.00524 0.00445 0.00060 -0.00381 126 2PZ -0.00100 -0.00131 -0.00186 -0.00262 0.01765 127 3S -0.00372 0.01796 0.06141 -0.01304 -0.01753 128 3PX 0.00721 -0.02158 -0.04381 0.01194 -0.00244 129 3PY 0.00041 0.00458 0.00855 -0.00103 -0.00459 130 3PZ -0.00208 0.00062 -0.00325 -0.00274 0.01951 131 4XX 0.00008 -0.00081 -0.00286 0.00050 0.00080 132 4YY -0.00033 -0.00013 -0.00122 -0.00003 0.00109 133 4ZZ -0.00027 -0.00067 -0.00185 -0.00051 0.00169 134 4XY 0.00039 -0.00135 -0.00209 0.00059 -0.00030 135 4XZ 0.00007 0.00009 0.00035 -0.00002 -0.00010 136 4YZ -0.00005 -0.00010 -0.00023 -0.00034 0.00089 137 17 C 1S -0.00033 0.00021 0.00126 -0.00138 -0.00008 138 2S 0.00094 -0.00181 -0.00456 0.00075 0.00211 139 2PX -0.00176 0.00336 0.00673 -0.00271 -0.00192 140 2PY -0.00325 0.00534 0.00854 -0.00409 0.00689 141 2PZ 0.00007 0.00034 0.00477 -0.00064 -0.00844 142 3S 0.00114 -0.00173 -0.00628 0.01146 -0.00356 143 3PX 0.00079 -0.00128 -0.00098 -0.00585 -0.00093 144 3PY -0.00157 0.00365 0.00610 -0.00227 0.00324 145 3PZ -0.00090 0.00152 0.00808 -0.00168 -0.00585 146 4XX -0.00051 0.00112 0.00221 -0.00111 -0.00006 147 4YY 0.00036 -0.00095 -0.00173 0.00033 0.00072 148 4ZZ 0.00017 -0.00025 -0.00072 0.00013 -0.00054 149 4XY -0.00013 0.00066 0.00062 -0.00043 0.00103 150 4XZ -0.00008 0.00028 0.00061 0.00024 -0.00059 151 4YZ 0.00029 -0.00035 -0.00029 0.00044 -0.00131 152 18 C 1S -0.00168 0.00294 0.01061 0.00238 -0.01214 153 2S 0.00267 -0.00443 -0.02345 -0.00467 0.03134 154 2PX -0.00575 0.01035 0.03010 0.01242 -0.03323 155 2PY -0.00357 0.00849 0.00862 -0.00672 0.02060 156 2PZ 0.00136 -0.00047 -0.01261 -0.00453 0.02026 157 3S 0.00679 -0.01181 -0.04302 -0.01456 0.05527 158 3PX -0.00139 0.00554 0.00596 0.00608 0.00388 159 3PY -0.00273 0.00758 -0.00099 -0.00159 0.02970 160 3PZ 0.00395 -0.00338 -0.00375 -0.01617 0.01276 161 4XX 0.00020 -0.00060 0.00208 -0.00186 -0.00287 162 4YY -0.00014 0.00045 -0.00135 0.00159 0.00180 163 4ZZ -0.00015 0.00029 0.00020 -0.00043 0.00042 164 4XY 0.00003 -0.00053 0.00069 -0.00003 -0.00188 165 4XZ -0.00044 0.00051 0.00219 0.00080 -0.00283 166 4YZ -0.00028 0.00055 0.00079 0.00062 -0.00014 167 19 H 1S 0.00087 -0.00077 -0.00177 0.00108 -0.00305 168 2S 0.00145 -0.00190 -0.00652 -0.00009 0.00020 169 20 H 1S -0.00206 0.00422 0.00883 -0.00332 -0.00039 170 2S -0.00382 0.00747 0.01734 -0.00404 -0.00178 171 21 O 1S -0.00024 0.00111 -0.00127 0.00023 0.00414 172 2S 0.00092 -0.00320 0.00128 -0.00143 -0.00615 173 2PX 0.00242 -0.00345 -0.02317 0.00061 0.02632 174 2PY 0.00232 -0.00158 -0.00439 -0.00068 -0.00110 175 2PZ -0.00027 -0.00156 0.00190 0.00058 -0.00258 176 3S 0.00043 -0.00555 0.01059 0.00049 -0.03721 177 3PX 0.00238 -0.00259 -0.01940 -0.00230 0.02823 178 3PY 0.00202 -0.00219 -0.00640 0.00076 0.00016 179 3PZ -0.00035 -0.00074 -0.00024 0.00095 0.00060 180 4XX -0.00004 0.00019 -0.00069 -0.00019 0.00232 181 4YY 0.00003 -0.00001 -0.00040 -0.00011 0.00139 182 4ZZ 0.00027 -0.00046 -0.00072 -0.00047 0.00078 183 4XY -0.00008 0.00010 0.00067 0.00020 -0.00129 184 4XZ -0.00003 0.00007 0.00037 -0.00004 -0.00026 185 4YZ -0.00001 0.00015 0.00014 0.00023 -0.00022 186 22 H 1S -0.00016 0.00008 0.00103 -0.00174 0.00279 187 2S 0.00077 -0.00152 0.01464 -0.00842 -0.02326 188 23 H 1S 0.00207 -0.00665 -0.01542 0.00152 0.01474 189 2S 0.00135 -0.00538 -0.01010 -0.00861 -0.00283 21 22 23 24 25 21 3S 0.27553 22 3PX 0.01153 0.07844 23 3PY -0.01845 -0.00829 0.05822 24 3PZ 0.00078 -0.04673 -0.00039 0.14287 25 4XX -0.00046 0.00009 -0.00360 -0.00014 0.00099 26 4YY -0.00254 -0.00138 0.00281 -0.00047 -0.00040 27 4ZZ -0.00854 0.00048 0.00002 0.00036 0.00026 28 4XY 0.00631 -0.00184 -0.00036 -0.00565 0.00007 29 4XZ 0.00740 -0.00003 -0.00266 0.00025 0.00024 30 4YZ 0.00224 -0.00614 -0.00024 0.00632 0.00013 31 3 C 1S 0.02207 0.00300 0.00578 0.00119 -0.00322 32 2S 0.00060 0.01844 -0.00515 0.01022 0.00608 33 2PX -0.11297 -0.07612 0.07673 -0.04437 0.00296 34 2PY 0.09555 0.03888 0.00697 0.02139 0.00678 35 2PZ -0.02453 -0.02960 0.04436 -0.00191 -0.00630 36 3S -0.05106 0.00722 0.00339 0.00617 0.00625 37 3PX -0.02620 -0.02688 0.03341 -0.01918 0.00074 38 3PY 0.01731 0.00859 0.00277 0.00598 0.00276 39 3PZ 0.00720 -0.00470 0.01837 -0.00296 -0.00319 40 4XX 0.00749 -0.00229 -0.00270 0.00575 0.00028 41 4YY -0.00649 -0.00150 0.00159 -0.00087 -0.00058 42 4ZZ 0.00132 0.00199 0.00107 -0.00570 -0.00001 43 4XY -0.00649 -0.00248 0.00028 -0.00268 0.00034 44 4XZ 0.00799 0.00487 -0.00382 -0.00309 -0.00008 45 4YZ -0.00299 -0.00234 0.00048 0.00109 -0.00011 46 4 C 1S 0.00839 0.00317 -0.00113 0.01128 -0.00015 47 2S -0.00539 0.00004 0.00899 -0.02178 -0.00052 48 2PX 0.02898 0.01282 -0.02068 0.01343 0.00066 49 2PY -0.00562 -0.00753 0.00154 0.00294 -0.00058 50 2PZ 0.00295 0.00237 -0.03507 0.01455 0.00025 51 3S 0.01165 0.01148 0.01493 -0.04490 -0.00043 52 3PX 0.01329 0.00631 -0.01214 0.00042 0.00070 53 3PY 0.01026 -0.00393 0.00264 0.01611 -0.00007 54 3PZ -0.00812 0.00008 -0.01373 0.00449 0.00068 55 4XX 0.00165 0.00021 -0.00174 0.00164 0.00003 56 4YY -0.00237 -0.00038 -0.00018 -0.00209 -0.00017 57 4ZZ 0.00058 0.00050 0.00081 0.00075 0.00029 58 4XY -0.00115 -0.00051 0.00074 -0.00044 -0.00002 59 4XZ 0.00420 0.00208 -0.00246 0.00392 -0.00008 60 4YZ 0.00018 -0.00085 0.00186 0.00097 -0.00009 61 5 C 1S 0.00367 -0.00353 0.00167 0.01063 0.00014 62 2S -0.01588 0.00536 -0.00776 -0.02543 -0.00021 63 2PX 0.00198 -0.01184 0.01014 0.01567 0.00002 64 2PY 0.01738 0.01509 -0.00491 -0.00274 0.00142 65 2PZ 0.05676 -0.00190 0.02799 0.05486 0.00026 66 3S -0.03272 0.01328 -0.01647 -0.05264 -0.00091 67 3PX 0.00126 -0.00143 0.00201 0.00444 0.00014 68 3PY 0.01654 0.01531 -0.00003 -0.00959 0.00101 69 3PZ 0.02784 -0.00124 0.01596 0.03000 -0.00012 70 4XX 0.00228 -0.00015 0.00076 0.00281 0.00005 71 4YY 0.00139 0.00040 0.00137 -0.00155 -0.00005 72 4ZZ -0.00255 -0.00010 -0.00190 -0.00051 0.00007 73 4XY -0.00070 -0.00108 0.00107 0.00064 -0.00003 74 4XZ 0.00021 -0.00076 0.00030 0.00214 -0.00001 75 4YZ 0.00021 -0.00007 0.00099 0.00108 0.00003 76 6 C 1S -0.00339 -0.00480 0.00155 -0.00268 -0.00006 77 2S -0.02544 -0.00529 -0.01620 -0.00364 0.00010 78 2PX -0.01040 -0.02065 -0.00044 0.00744 -0.00061 79 2PY 0.09582 0.00862 0.04641 0.00385 -0.00021 80 2PZ -0.01375 0.00420 -0.01238 -0.03998 -0.00022 81 3S -0.01995 -0.01881 -0.00446 0.00599 0.00019 82 3PX -0.00419 -0.00577 0.00585 0.00485 -0.00139 83 3PY 0.03606 0.00707 0.00693 -0.00501 -0.00028 84 3PZ -0.00107 0.01001 -0.00465 -0.02352 -0.00041 85 4XX -0.00189 -0.00281 -0.00083 0.00623 0.00001 86 4YY 0.00650 0.00058 0.00408 0.00015 -0.00019 87 4ZZ -0.00203 0.00274 -0.00184 -0.00616 0.00004 88 4XY 0.00230 0.00051 0.00190 0.00099 -0.00027 89 4XZ 0.00019 0.00283 0.00035 -0.00441 -0.00006 90 4YZ 0.00154 0.00103 0.00113 -0.00023 -0.00009 91 7 H 1S -0.06393 -0.01711 -0.00175 -0.00988 -0.00300 92 2S -0.05681 -0.01815 0.00305 -0.01097 -0.00464 93 8 H 1S 0.11510 -0.06147 -0.04591 -0.03090 0.00469 94 2S 0.04512 -0.05292 -0.02970 -0.02564 0.00479 95 9 H 1S -0.04530 0.00279 -0.02016 0.00131 0.00136 96 2S -0.04360 0.01103 -0.03482 0.00407 0.00287 97 10 H 1S 0.05755 0.00351 0.03076 0.00151 -0.00071 98 2S 0.05643 0.00415 0.03883 0.00252 -0.00118 99 11 H 1S 0.01513 0.01064 -0.00083 0.00123 0.00036 100 2S 0.01418 0.00279 -0.00167 0.01613 0.00065 101 12 H 1S 0.01201 -0.00481 0.01094 0.01841 0.00037 102 2S 0.00982 -0.01525 0.01480 0.03146 0.00050 103 13 H 1S -0.01810 -0.00666 0.00324 -0.01410 0.00021 104 2S -0.01880 -0.01469 0.00113 -0.00159 0.00100 105 14 H 1S 0.02230 0.01307 -0.02350 0.01040 0.00038 106 2S 0.03304 0.01579 -0.02964 0.03486 -0.00001 107 15 C 1S 0.01391 0.01499 -0.00639 -0.00338 -0.00162 108 2S -0.02867 -0.03187 0.01122 0.00869 0.00330 109 2PX 0.01712 0.01619 -0.02648 -0.00479 -0.00826 110 2PY 0.01148 0.00895 -0.00558 -0.00851 -0.00204 111 2PZ -0.02250 -0.01669 0.00821 -0.00700 0.00487 112 3S -0.01082 -0.04879 0.02558 0.03562 0.00348 113 3PX -0.00032 -0.00235 -0.00314 0.00617 -0.00265 114 3PY 0.01411 0.01140 0.00001 -0.01436 -0.00071 115 3PZ -0.00387 -0.01215 0.00337 0.00277 0.00228 116 4XX -0.00039 0.00262 -0.00208 -0.00248 0.00022 117 4YY -0.00059 -0.00100 -0.00002 0.00139 -0.00022 118 4ZZ 0.00211 -0.00034 0.00072 0.00166 -0.00017 119 4XY -0.00185 -0.00106 0.00145 -0.00085 0.00016 120 4XZ 0.00328 0.00253 -0.00303 -0.00046 -0.00045 121 4YZ -0.00043 -0.00067 -0.00007 0.00134 -0.00002 122 16 O 1S -0.00220 -0.00309 0.00641 0.00144 0.00023 123 2S -0.00159 0.00163 -0.01455 -0.00138 -0.00044 124 2PX -0.04393 -0.02980 0.03403 -0.00729 0.00349 125 2PY -0.05523 -0.02881 0.00127 -0.01499 -0.00017 126 2PZ 0.07135 0.03278 -0.01418 0.02855 -0.00069 127 3S 0.01679 0.02939 -0.02588 -0.02047 -0.00066 128 3PX -0.03509 -0.02878 0.02475 0.00024 0.00246 129 3PY -0.03698 -0.01711 -0.00121 -0.01223 -0.00014 130 3PZ 0.05329 0.02254 -0.01262 0.02453 -0.00115 131 4XX -0.00013 -0.00134 0.00018 0.00130 0.00011 132 4YY -0.00358 -0.00235 0.00061 0.00018 0.00000 133 4ZZ -0.00016 -0.00067 0.00030 0.00134 -0.00002 134 4XY -0.00090 -0.00078 0.00127 0.00025 0.00017 135 4XZ -0.00119 -0.00052 -0.00004 -0.00044 -0.00005 136 4YZ 0.00219 0.00090 -0.00051 0.00126 0.00003 137 17 C 1S 0.00294 0.00201 -0.00103 -0.00008 -0.00012 138 2S -0.00678 -0.00403 0.00317 0.00239 0.00039 139 2PX 0.01864 0.00881 -0.00789 -0.00162 -0.00061 140 2PY 0.02003 0.01205 -0.00372 0.00663 -0.00040 141 2PZ -0.00640 0.00185 0.00068 -0.00950 -0.00046 142 3S -0.00700 -0.00410 0.00692 -0.00107 0.00019 143 3PX 0.00143 0.00037 -0.00359 -0.00086 0.00003 144 3PY -0.00224 -0.00051 -0.00360 -0.00041 -0.00018 145 3PZ 0.00815 0.00788 -0.00247 -0.00581 -0.00064 146 4XX 0.00400 0.00227 -0.00132 -0.00007 -0.00015 147 4YY 0.00023 -0.00060 0.00002 0.00092 0.00010 148 4ZZ -0.00435 -0.00182 0.00098 -0.00083 0.00005 149 4XY -0.00107 -0.00059 -0.00137 0.00044 -0.00007 150 4XZ -0.00088 -0.00005 0.00038 -0.00059 -0.00004 151 4YZ -0.00368 -0.00207 0.00065 -0.00190 0.00008 152 18 C 1S 0.00537 0.00569 0.00375 -0.01052 -0.00013 153 2S -0.00631 -0.01246 -0.00583 0.02568 0.00010 154 2PX 0.04537 0.03237 0.01742 -0.02685 -0.00109 155 2PY 0.00587 -0.00070 -0.00084 0.01611 0.00105 156 2PZ -0.01963 -0.01505 -0.00316 0.01500 -0.00026 157 3S -0.02630 -0.02543 -0.02314 0.04376 0.00001 158 3PX 0.00509 0.00170 0.00530 -0.00084 -0.00043 159 3PY 0.00605 -0.00847 0.00402 0.02018 0.00103 160 3PZ -0.01419 -0.00786 -0.00979 0.00859 0.00051 161 4XX 0.00020 0.00235 0.00010 -0.00128 0.00000 162 4YY 0.00041 -0.00179 0.00105 0.00096 0.00002 163 4ZZ 0.00043 0.00010 -0.00091 -0.00023 0.00001 164 4XY -0.00082 0.00030 0.00037 -0.00141 0.00020 165 4XZ 0.00418 0.00265 0.00156 -0.00184 -0.00004 166 4YZ 0.00111 0.00044 0.00019 -0.00045 -0.00019 167 19 H 1S -0.01791 -0.00645 0.00457 -0.00457 0.00015 168 2S -0.03063 -0.01434 0.00636 -0.00248 0.00070 169 20 H 1S 0.01970 0.01023 -0.00640 0.00016 -0.00056 170 2S 0.03083 0.01775 -0.00903 -0.00135 -0.00104 171 21 O 1S -0.00455 -0.00269 -0.00246 0.00257 -0.00007 172 2S 0.01073 0.00585 0.00627 -0.00282 0.00028 173 2PX -0.03237 -0.02427 -0.01114 0.02082 0.00028 174 2PY -0.03314 -0.02396 -0.00972 -0.01211 -0.00006 175 2PZ 0.01256 -0.00026 -0.00282 -0.00827 -0.00001 176 3S 0.01972 0.01764 0.00823 -0.02364 -0.00008 177 3PX -0.02409 -0.01995 -0.00931 0.02121 0.00025 178 3PY -0.02710 -0.01929 -0.00638 -0.00773 -0.00001 179 3PZ 0.01211 -0.00026 -0.00106 -0.00435 -0.00004 180 4XX 0.00040 -0.00060 -0.00036 0.00161 0.00001 181 4YY 0.00063 0.00033 0.00046 0.00147 0.00002 182 4ZZ -0.00149 -0.00097 -0.00022 0.00038 0.00009 183 4XY 0.00155 0.00125 0.00061 -0.00090 -0.00006 184 4XZ 0.00052 0.00053 0.00009 -0.00006 0.00000 185 4YZ -0.00027 0.00015 0.00008 -0.00003 -0.00004 186 22 H 1S 0.00701 0.00300 -0.00240 0.00220 0.00078 187 2S 0.00371 0.01069 -0.00492 -0.01814 0.00116 188 23 H 1S 0.00526 -0.00454 0.00154 0.01347 -0.00133 189 2S 0.01674 0.00795 -0.00317 0.00184 -0.00192 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00001 0.00081 28 4XY -0.00004 -0.00014 0.00146 29 4XZ -0.00032 -0.00007 0.00026 0.00054 30 4YZ -0.00001 -0.00017 0.00040 0.00005 0.00087 31 3 C 1S 0.00122 0.00009 0.00386 -0.00267 0.00201 32 2S -0.00296 -0.00022 -0.00690 0.00543 -0.00372 33 2PX 0.00350 0.00026 0.00738 -0.00547 0.00627 34 2PY -0.01117 0.00015 0.00305 0.00523 0.00158 35 2PZ 0.00190 0.00805 0.00644 0.00391 -0.00180 36 3S -0.00265 -0.00102 -0.00935 0.00367 -0.00351 37 3PX 0.00166 -0.00085 0.00372 -0.00209 0.00301 38 3PY -0.00413 -0.00082 0.00062 0.00152 0.00103 39 3PZ 0.00098 0.00313 0.00337 0.00185 -0.00132 40 4XX -0.00030 -0.00028 0.00008 0.00013 0.00056 41 4YY 0.00076 -0.00008 -0.00035 -0.00037 -0.00019 42 4ZZ -0.00023 0.00028 0.00057 0.00008 -0.00022 43 4XY -0.00001 0.00018 0.00027 -0.00013 0.00012 44 4XZ -0.00011 -0.00018 0.00004 0.00034 -0.00039 45 4YZ 0.00003 0.00037 0.00013 0.00014 0.00008 46 4 C 1S 0.00034 -0.00141 -0.00071 -0.00061 0.00069 47 2S -0.00114 0.00253 0.00162 0.00154 -0.00117 48 2PX 0.00128 -0.00288 -0.00094 -0.00039 0.00093 49 2PY 0.00073 -0.00080 -0.00169 -0.00115 0.00115 50 2PZ 0.00251 -0.00640 -0.00387 -0.00691 0.00302 51 3S -0.00226 0.00337 0.00310 0.00193 -0.00230 52 3PX 0.00046 -0.00130 0.00006 0.00002 0.00043 53 3PY -0.00015 -0.00045 -0.00168 -0.00031 0.00077 54 3PZ 0.00108 -0.00365 -0.00265 -0.00330 0.00139 55 4XX 0.00004 -0.00023 -0.00010 -0.00020 0.00014 56 4YY 0.00028 -0.00002 -0.00003 -0.00016 -0.00007 57 4ZZ -0.00026 0.00012 -0.00002 0.00030 -0.00009 58 4XY -0.00004 0.00010 0.00004 0.00002 -0.00006 59 4XZ -0.00005 -0.00009 -0.00032 0.00017 -0.00006 60 4YZ 0.00014 0.00014 0.00002 0.00015 -0.00013 61 5 C 1S -0.00015 -0.00040 -0.00001 0.00006 0.00026 62 2S 0.00033 0.00070 -0.00031 -0.00022 -0.00086 63 2PX 0.00053 -0.00075 0.00049 -0.00027 0.00047 64 2PY -0.00132 -0.00016 0.00034 0.00073 -0.00114 65 2PZ 0.00036 -0.00095 0.00106 0.00001 0.00028 66 3S 0.00145 0.00118 -0.00030 -0.00060 -0.00251 67 3PX 0.00009 -0.00018 0.00010 0.00004 -0.00025 68 3PY -0.00154 0.00024 0.00036 0.00089 -0.00138 69 3PZ 0.00037 -0.00058 0.00104 0.00013 0.00016 70 4XX 0.00002 -0.00007 0.00004 0.00001 0.00006 71 4YY -0.00007 0.00004 -0.00005 0.00001 -0.00013 72 4ZZ 0.00001 -0.00001 0.00007 -0.00001 0.00007 73 4XY -0.00001 0.00004 0.00002 -0.00001 0.00001 74 4XZ 0.00010 -0.00006 0.00020 0.00000 0.00029 75 4YZ -0.00006 0.00016 0.00025 0.00021 -0.00003 76 6 C 1S -0.00069 -0.00006 -0.00166 0.00000 -0.00091 77 2S 0.00138 0.00017 0.00338 -0.00022 0.00191 78 2PX -0.00279 0.00036 -0.00804 -0.00067 -0.00511 79 2PY -0.00288 -0.00006 -0.00494 0.00000 -0.00270 80 2PZ -0.00157 0.00001 -0.00525 -0.00070 -0.00070 81 3S 0.00085 0.00012 0.00553 0.00041 0.00289 82 3PX -0.00052 0.00002 -0.00389 -0.00048 -0.00265 83 3PY -0.00067 -0.00001 -0.00265 -0.00044 -0.00133 84 3PZ -0.00027 -0.00050 -0.00240 -0.00070 -0.00079 85 4XX 0.00021 -0.00002 -0.00010 -0.00001 0.00034 86 4YY -0.00008 -0.00014 -0.00019 -0.00005 -0.00010 87 4ZZ -0.00003 0.00009 0.00004 0.00000 -0.00037 88 4XY 0.00027 -0.00018 0.00022 -0.00004 0.00023 89 4XZ 0.00020 -0.00003 0.00034 0.00002 -0.00014 90 4YZ 0.00015 -0.00014 0.00025 -0.00005 -0.00008 91 7 H 1S 0.00670 -0.00057 -0.00499 -0.00188 -0.00258 92 2S 0.00698 -0.00099 -0.00307 -0.00313 -0.00153 93 8 H 1S -0.00243 -0.00319 0.01270 0.00628 0.00651 94 2S -0.00210 -0.00025 0.01186 0.00423 0.00598 95 9 H 1S 0.00145 0.00116 -0.00832 0.00015 -0.00417 96 2S -0.00152 0.00184 -0.00859 0.00061 -0.00422 97 10 H 1S -0.00103 -0.00037 -0.00166 -0.00023 -0.00093 98 2S -0.00095 -0.00067 -0.00209 -0.00028 -0.00126 99 11 H 1S -0.00043 0.00040 -0.00003 0.00044 -0.00102 100 2S -0.00072 0.00031 -0.00055 0.00062 -0.00046 101 12 H 1S 0.00026 -0.00022 0.00120 0.00016 0.00044 102 2S 0.00025 -0.00027 0.00191 0.00023 0.00220 103 13 H 1S -0.00052 0.00024 0.00058 -0.00149 0.00026 104 2S -0.00034 -0.00046 0.00055 -0.00172 0.00157 105 14 H 1S 0.00036 -0.00226 -0.00135 -0.00097 0.00062 106 2S 0.00021 -0.00238 -0.00304 -0.00083 0.00078 107 15 C 1S 0.00022 -0.00023 -0.00002 0.00049 -0.00119 108 2S -0.00083 -0.00033 0.00018 -0.00156 0.00256 109 2PX 0.00306 0.00304 0.00042 0.00164 -0.00365 110 2PY 0.00071 0.00006 -0.00016 0.00004 -0.00251 111 2PZ -0.00058 -0.00230 0.00034 0.00002 0.00258 112 3S -0.00180 0.00057 0.00105 -0.00107 0.00413 113 3PX 0.00114 0.00099 -0.00004 0.00105 -0.00065 114 3PY -0.00036 0.00040 0.00008 0.00060 -0.00207 115 3PZ -0.00045 -0.00030 0.00123 0.00042 0.00165 116 4XX -0.00023 -0.00019 -0.00025 0.00019 -0.00020 117 4YY 0.00029 -0.00004 -0.00007 -0.00014 0.00000 118 4ZZ 0.00000 0.00031 0.00019 0.00013 0.00004 119 4XY 0.00010 -0.00009 -0.00012 -0.00011 0.00010 120 4XZ 0.00019 0.00008 -0.00001 -0.00002 -0.00023 121 4YZ -0.00011 0.00006 0.00002 0.00000 0.00003 122 16 O 1S 0.00011 0.00011 0.00015 -0.00008 0.00035 123 2S -0.00010 0.00019 -0.00030 0.00025 -0.00056 124 2PX -0.00128 -0.00175 0.00039 -0.00157 0.00235 125 2PY 0.00049 0.00080 -0.00003 -0.00030 0.00055 126 2PZ 0.00063 0.00126 -0.00039 0.00023 -0.00100 127 3S -0.00047 -0.00072 -0.00104 0.00000 -0.00266 128 3PX -0.00078 -0.00101 0.00047 -0.00090 0.00222 129 3PY 0.00037 0.00043 -0.00009 -0.00024 0.00028 130 3PZ 0.00068 0.00118 -0.00040 0.00032 -0.00080 131 4XX 0.00001 0.00002 0.00005 -0.00001 0.00018 132 4YY 0.00004 0.00006 -0.00002 0.00000 0.00009 133 4ZZ -0.00003 0.00008 0.00001 0.00005 0.00003 134 4XY -0.00007 -0.00007 0.00002 -0.00004 0.00012 135 4XZ 0.00000 0.00003 0.00001 -0.00002 -0.00002 136 4YZ -0.00001 0.00005 -0.00001 0.00001 0.00001 137 17 C 1S -0.00002 -0.00014 0.00006 0.00009 -0.00013 138 2S -0.00017 0.00022 -0.00016 -0.00007 0.00040 139 2PX 0.00036 -0.00006 0.00018 0.00032 -0.00048 140 2PY -0.00032 -0.00037 -0.00059 0.00040 -0.00057 141 2PZ 0.00010 0.00008 0.00028 0.00012 -0.00054 142 3S -0.00016 0.00015 -0.00005 -0.00020 0.00029 143 3PX -0.00001 0.00008 0.00008 0.00016 -0.00014 144 3PY -0.00008 -0.00008 -0.00047 0.00010 -0.00026 145 3PZ 0.00017 0.00041 0.00022 0.00024 -0.00057 146 4XX 0.00008 0.00009 0.00004 0.00009 -0.00006 147 4YY -0.00004 -0.00002 -0.00004 -0.00007 0.00004 148 4ZZ -0.00003 -0.00005 0.00001 -0.00001 0.00003 149 4XY 0.00004 0.00007 -0.00007 0.00001 -0.00008 150 4XZ 0.00002 0.00001 0.00001 0.00000 -0.00002 151 4YZ -0.00001 -0.00002 0.00004 -0.00005 0.00011 152 18 C 1S -0.00005 -0.00009 0.00035 0.00029 -0.00006 153 2S 0.00029 0.00029 -0.00105 -0.00037 0.00002 154 2PX 0.00027 0.00005 0.00055 0.00065 0.00012 155 2PY -0.00149 0.00034 -0.00112 0.00099 0.00099 156 2PZ 0.00030 -0.00003 -0.00045 0.00002 -0.00067 157 3S 0.00145 -0.00047 -0.00361 -0.00168 0.00118 158 3PX 0.00008 -0.00007 -0.00050 0.00014 0.00057 159 3PY -0.00143 0.00020 -0.00084 0.00073 0.00109 160 3PZ -0.00016 0.00003 -0.00131 -0.00020 -0.00014 161 4XX 0.00009 -0.00002 0.00042 0.00009 0.00000 162 4YY -0.00004 -0.00003 -0.00016 -0.00008 0.00003 163 4ZZ -0.00008 0.00005 -0.00020 0.00003 0.00006 164 4XY -0.00006 -0.00007 0.00012 -0.00001 0.00014 165 4XZ 0.00002 0.00000 0.00013 0.00004 -0.00002 166 4YZ 0.00004 0.00006 -0.00005 0.00000 -0.00017 167 19 H 1S -0.00010 -0.00016 0.00007 -0.00008 0.00005 168 2S -0.00022 -0.00072 -0.00004 -0.00028 0.00038 169 20 H 1S 0.00032 0.00024 0.00012 0.00035 -0.00030 170 2S 0.00053 0.00033 0.00022 0.00047 -0.00064 171 21 O 1S -0.00007 0.00004 -0.00036 -0.00004 0.00003 172 2S 0.00006 -0.00009 0.00070 0.00009 0.00015 173 2PX -0.00029 -0.00035 -0.00165 -0.00069 -0.00064 174 2PY 0.00041 0.00023 -0.00008 -0.00050 0.00003 175 2PZ -0.00012 0.00010 -0.00022 -0.00028 0.00060 176 3S 0.00036 0.00009 0.00298 0.00029 -0.00101 177 3PX -0.00019 -0.00019 -0.00180 -0.00054 -0.00017 178 3PY 0.00036 0.00009 -0.00024 -0.00050 0.00015 179 3PZ -0.00004 0.00010 -0.00025 -0.00017 0.00071 180 4XX -0.00002 0.00002 -0.00012 0.00001 0.00005 181 4YY -0.00003 -0.00001 -0.00007 0.00000 0.00007 182 4ZZ -0.00005 -0.00001 -0.00007 -0.00002 0.00011 183 4XY 0.00006 0.00001 0.00009 0.00002 -0.00001 184 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 185 4YZ 0.00003 0.00000 0.00001 0.00000 -0.00006 186 22 H 1S -0.00054 0.00009 -0.00067 0.00002 0.00092 187 2S -0.00083 0.00017 -0.00035 0.00014 0.00034 188 23 H 1S -0.00024 0.00179 0.00041 -0.00013 0.00001 189 2S -0.00024 0.00247 0.00143 0.00097 -0.00123 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.05098 0.30960 33 2PX -0.00173 0.00239 0.38956 34 2PY 0.00479 -0.00153 0.00080 0.41078 35 2PZ 0.00054 0.00558 0.00213 0.00223 0.38511 36 3S -0.22033 0.29755 0.02917 0.00406 -0.03915 37 3PX -0.00086 -0.00285 0.15944 0.00332 -0.00384 38 3PY -0.02008 0.00342 0.01139 0.15884 -0.02146 39 3PZ 0.00295 -0.00338 -0.01468 0.00041 0.17056 40 4XX -0.01384 -0.00697 -0.00128 0.00956 -0.00981 41 4YY -0.01739 0.00095 -0.00098 -0.02307 0.00003 42 4ZZ -0.01367 -0.00693 0.00188 0.00955 0.00992 43 4XY -0.00011 0.00017 0.01160 -0.00132 0.00047 44 4XZ -0.00002 0.00014 -0.01385 0.00038 0.00122 45 4YZ 0.00001 0.00023 0.00075 -0.00172 0.01102 46 4 C 1S 0.01012 -0.01683 -0.00441 -0.02244 -0.05650 47 2S -0.01894 0.02795 0.00991 0.04261 0.11405 48 2PX 0.00253 -0.00635 0.00828 -0.00569 -0.01908 49 2PY 0.01807 -0.03919 -0.00896 -0.02614 -0.10245 50 2PZ 0.05795 -0.12442 -0.02024 -0.10191 -0.28239 51 3S 0.01394 0.00921 0.01701 0.07640 0.13175 52 3PX -0.00003 -0.00117 0.00663 -0.00185 -0.01067 53 3PY 0.00620 -0.01202 -0.01037 0.00043 -0.04928 54 3PZ 0.00651 -0.03463 0.00023 -0.04350 -0.14952 55 4XX 0.00211 -0.00482 -0.00184 -0.00118 -0.00734 56 4YY 0.00099 -0.00257 -0.00041 -0.00939 -0.00377 57 4ZZ -0.00507 0.00991 0.00189 0.00724 0.00546 58 4XY -0.00024 0.00037 -0.00143 -0.00041 0.00074 59 4XZ -0.00057 0.00111 -0.01081 0.00071 0.00131 60 4YZ -0.00352 0.00668 0.00074 -0.00495 0.00862 61 5 C 1S -0.00214 0.00469 0.00148 0.00943 0.00507 62 2S 0.00465 -0.01036 -0.00355 -0.01853 -0.01621 63 2PX 0.00006 0.00037 -0.00076 0.00050 -0.00012 64 2PY -0.00872 0.02521 0.00266 0.03599 0.03447 65 2PZ -0.00357 0.01852 0.00311 0.00997 0.02012 66 3S -0.00316 -0.01530 -0.01060 -0.07191 -0.01792 67 3PX 0.00014 0.00094 -0.00808 0.00132 0.00096 68 3PY -0.00489 0.01711 0.00117 0.04884 0.02824 69 3PZ 0.00048 0.01076 0.00096 0.00727 0.01772 70 4XX -0.00040 0.00114 0.00029 0.00053 0.00062 71 4YY -0.00056 0.00070 0.00015 0.00142 0.00163 72 4ZZ 0.00004 -0.00092 -0.00019 -0.00081 -0.00149 73 4XY -0.00003 0.00010 -0.00005 0.00028 0.00046 74 4XZ 0.00010 -0.00023 0.00073 -0.00012 -0.00050 75 4YZ -0.00133 0.00308 0.00070 0.00425 0.00859 76 6 C 1S -0.00528 0.00597 -0.00157 0.00884 0.00014 77 2S 0.00597 -0.02370 0.00019 -0.02927 -0.00562 78 2PX -0.00157 0.00020 -0.04577 0.00215 -0.00331 79 2PY -0.00884 0.02927 -0.00215 0.02686 0.00120 80 2PZ 0.00014 -0.00562 -0.00331 -0.00119 -0.04949 81 3S 0.03116 -0.01936 0.02338 -0.01287 0.02428 82 3PX -0.00012 0.00012 -0.03201 0.00062 0.00514 83 3PY -0.01189 0.00135 -0.01693 -0.02342 -0.01886 84 3PZ 0.00151 -0.00495 -0.00701 -0.00280 -0.02893 85 4XX -0.00025 -0.00065 0.00009 -0.00168 -0.00019 86 4YY -0.00120 0.00102 -0.00013 0.00181 -0.00021 87 4ZZ -0.00049 -0.00057 -0.00052 -0.00151 0.00001 88 4XY 0.00018 -0.00033 0.00202 -0.00015 0.00011 89 4XZ 0.00010 -0.00010 0.00057 -0.00015 0.00100 90 4YZ 0.00016 -0.00014 0.00034 -0.00004 0.00171 91 7 H 1S -0.05609 0.10545 -0.00617 -0.27038 -0.00557 92 2S -0.01378 0.02461 -0.01040 -0.24019 -0.01039 93 8 H 1S 0.01153 -0.02362 0.04765 0.00025 0.02429 94 2S 0.01520 -0.02315 0.08511 0.00753 0.04796 95 9 H 1S -0.00742 0.01688 -0.03257 0.01824 -0.01785 96 2S -0.01145 0.02095 -0.06224 0.03193 -0.03803 97 10 H 1S -0.00260 0.00915 0.00055 0.00785 0.00096 98 2S -0.00319 0.01547 0.00351 0.02259 0.00718 99 11 H 1S -0.00287 0.01063 -0.00148 0.00840 0.01856 100 2S -0.00446 0.01309 -0.00367 0.01818 0.02416 101 12 H 1S -0.00239 0.00976 0.00444 0.00824 0.01573 102 2S -0.00391 0.01186 0.01815 0.01599 0.02061 103 13 H 1S 0.00783 -0.02084 0.01373 -0.00095 -0.03019 104 2S 0.01102 -0.02468 0.03173 -0.00315 -0.05946 105 14 H 1S 0.00688 -0.01982 -0.01691 -0.00046 -0.02876 106 2S 0.01273 -0.02776 -0.05545 -0.00576 -0.05088 107 15 C 1S 0.01024 -0.02008 -0.05362 -0.02236 0.02901 108 2S -0.02111 0.03067 0.11409 0.04274 -0.06647 109 2PX 0.04498 -0.08937 -0.18317 -0.08832 0.12825 110 2PY 0.02026 -0.04301 -0.10345 -0.02775 0.05754 111 2PZ -0.03710 0.07390 0.15683 0.05674 -0.08303 112 3S 0.01901 0.01531 0.11849 0.07238 -0.02479 113 3PX -0.00045 -0.00968 -0.05462 -0.03282 0.06162 114 3PY 0.00603 -0.00739 -0.04707 0.00814 0.03750 115 3PZ -0.00139 0.02339 0.06787 0.02491 -0.01504 116 4XX -0.00364 0.00640 -0.00358 0.00504 -0.00845 117 4YY 0.00106 -0.00310 -0.00380 -0.01019 0.00227 118 4ZZ 0.00054 -0.00136 -0.00075 0.00087 0.01063 119 4XY -0.00298 0.00535 0.00620 -0.00490 -0.00476 120 4XZ 0.00473 -0.00874 -0.01162 -0.00542 0.00046 121 4YZ 0.00182 -0.00327 -0.00347 0.00328 0.00086 122 16 O 1S -0.00202 0.00615 0.01184 -0.00081 0.00127 123 2S 0.00428 -0.01159 -0.02480 0.00260 -0.00005 124 2PX -0.01888 0.03388 0.07598 0.01341 -0.01500 125 2PY -0.00489 0.01137 0.01309 -0.00476 -0.01076 126 2PZ 0.01755 -0.02289 -0.04771 -0.01894 0.02326 127 3S 0.00652 -0.02600 -0.06844 0.00155 -0.02392 128 3PX -0.01341 0.02770 0.06537 0.00955 -0.00435 129 3PY -0.00392 0.00754 0.00808 -0.00474 -0.01460 130 3PZ 0.01572 -0.02260 -0.04747 -0.02043 0.02714 131 4XX -0.00086 0.00151 0.00647 0.00171 -0.00163 132 4YY -0.00059 0.00149 0.00095 -0.00124 0.00029 133 4ZZ 0.00030 0.00004 -0.00123 -0.00018 0.00329 134 4XY -0.00077 0.00184 0.00410 0.00094 -0.00072 135 4XZ 0.00011 -0.00076 -0.00110 -0.00026 0.00010 136 4YZ 0.00038 -0.00040 -0.00050 0.00042 -0.00005 137 17 C 1S 0.00100 -0.00200 -0.00441 -0.00068 0.00208 138 2S -0.00220 0.00671 0.01217 0.00319 -0.00576 139 2PX 0.00276 -0.00750 -0.01166 -0.00240 0.00719 140 2PY 0.00134 -0.00424 -0.01305 0.00410 -0.00098 141 2PZ 0.00173 -0.00540 -0.01089 -0.00328 0.00648 142 3S -0.00413 0.00690 0.02201 0.00688 -0.00333 143 3PX 0.00130 -0.00117 -0.00256 -0.00045 0.00260 144 3PY 0.00028 -0.00053 -0.00757 -0.00037 -0.00310 145 3PZ 0.00346 -0.00714 -0.01865 -0.00518 0.01016 146 4XX 0.00092 -0.00128 -0.00319 -0.00065 0.00112 147 4YY 0.00025 -0.00027 0.00018 -0.00018 0.00031 148 4ZZ -0.00081 0.00119 0.00250 0.00090 -0.00087 149 4XY 0.00057 -0.00104 -0.00284 -0.00085 0.00068 150 4XZ -0.00010 0.00014 -0.00025 -0.00038 -0.00016 151 4YZ -0.00081 0.00133 0.00278 0.00045 -0.00110 152 18 C 1S -0.00238 0.00631 0.00740 0.01000 -0.00175 153 2S 0.00640 -0.01146 -0.02171 -0.01951 0.01101 154 2PX -0.00199 0.00994 0.00635 0.00660 -0.00418 155 2PY -0.01028 0.02747 0.03216 0.03839 -0.02274 156 2PZ 0.00352 -0.01014 -0.01750 -0.00662 0.00637 157 3S -0.00411 -0.02631 -0.02824 -0.08006 -0.03237 158 3PX -0.00008 0.00476 0.00217 0.00339 -0.00960 159 3PY -0.00453 0.01911 0.02206 0.04770 -0.00645 160 3PZ -0.00270 -0.00684 -0.00803 -0.00447 -0.01929 161 4XX -0.00029 0.00023 0.00063 0.00026 0.00036 162 4YY -0.00040 0.00039 0.00089 0.00089 -0.00093 163 4ZZ -0.00016 0.00041 -0.00006 0.00015 -0.00068 164 4XY -0.00091 0.00179 0.00519 0.00368 -0.00337 165 4XZ -0.00020 0.00108 0.00088 0.00074 0.00019 166 4YZ 0.00101 -0.00190 -0.00521 -0.00246 0.00303 167 19 H 1S -0.00263 0.00342 0.00734 0.00240 -0.00379 168 2S -0.00628 0.00862 0.01908 0.00556 -0.01308 169 20 H 1S 0.00319 -0.00505 -0.01153 -0.00224 0.00446 170 2S 0.00610 -0.01070 -0.02666 -0.00645 0.00899 171 21 O 1S -0.00022 -0.00072 -0.00073 -0.00064 -0.00149 172 2S -0.00067 0.00267 0.00541 0.00318 -0.00101 173 2PX 0.00124 -0.00966 -0.01138 -0.00835 0.00300 174 2PY 0.00126 -0.00628 -0.00716 -0.00978 0.00509 175 2PZ 0.00288 -0.00309 -0.00684 -0.00818 0.00371 176 3S 0.00556 -0.00209 -0.00443 0.00245 0.02787 177 3PX -0.00001 -0.00789 -0.01032 -0.00860 -0.00452 178 3PY 0.00022 -0.00469 -0.00193 -0.00992 0.00075 179 3PZ 0.00202 -0.00095 -0.00365 -0.00675 0.00221 180 4XX 0.00006 -0.00003 -0.00011 0.00047 -0.00057 181 4YY -0.00039 0.00048 0.00091 0.00040 -0.00150 182 4ZZ -0.00063 0.00064 0.00220 0.00101 -0.00190 183 4XY 0.00037 -0.00034 -0.00084 -0.00087 0.00090 184 4XZ -0.00008 0.00016 0.00018 0.00024 -0.00024 185 4YZ 0.00009 -0.00037 -0.00078 -0.00053 0.00051 186 22 H 1S -0.00372 0.01040 0.01865 0.00922 -0.01491 187 2S -0.00583 0.01238 0.02703 0.01838 -0.02502 188 23 H 1S 0.01135 -0.02359 -0.02779 -0.00189 0.03538 189 2S 0.01649 -0.02756 -0.05157 -0.00206 0.07628 36 37 38 39 40 36 3S 0.37845 37 3PX 0.01025 0.07331 38 3PY 0.04100 0.00763 0.08219 39 3PZ -0.03789 -0.00695 -0.01546 0.08421 40 4XX -0.00643 -0.00039 0.00322 -0.00395 0.00139 41 4YY 0.00360 -0.00041 -0.00798 0.00020 -0.00065 42 4ZZ -0.00764 0.00070 0.00270 0.00421 -0.00002 43 4XY 0.00086 0.00396 -0.00024 -0.00011 -0.00011 44 4XZ -0.00048 -0.00486 -0.00012 0.00109 -0.00009 45 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 46 4 C 1S -0.00153 -0.00096 -0.00992 -0.01140 0.00217 47 2S 0.00833 0.00149 0.01700 0.03226 -0.00521 48 2PX 0.00512 0.01574 0.00181 -0.01395 0.00161 49 2PY -0.02465 -0.00434 -0.01204 -0.05588 0.00080 50 2PZ -0.10027 -0.00519 -0.02275 -0.12381 0.00813 51 3S -0.02293 0.00298 0.01732 0.03954 -0.00479 52 3PX 0.00489 0.00781 0.00114 -0.00760 0.00075 53 3PY -0.01335 -0.00458 -0.00612 -0.02473 0.00152 54 3PZ 0.00038 0.00196 0.00290 -0.06953 0.00315 55 4XX -0.00480 -0.00056 0.00004 -0.00297 0.00042 56 4YY -0.00180 -0.00012 -0.00368 -0.00170 -0.00022 57 4ZZ 0.00954 0.00057 0.00264 0.00262 -0.00009 58 4XY -0.00008 -0.00156 -0.00029 0.00068 -0.00008 59 4XZ 0.00111 -0.00378 0.00018 0.00061 0.00008 60 4YZ 0.00490 0.00008 -0.00346 0.00433 -0.00036 61 5 C 1S 0.00533 0.00032 0.00551 0.00372 0.00062 62 2S -0.00625 0.00056 -0.00893 -0.00950 -0.00137 63 2PX -0.00386 -0.01604 -0.00069 0.00428 0.00078 64 2PY 0.02348 0.00445 0.01230 0.03367 0.00213 65 2PZ -0.01348 -0.00115 -0.02856 0.02333 0.00283 66 3S -0.01040 -0.00191 -0.02970 -0.01137 -0.00294 67 3PX -0.00353 -0.01089 -0.00076 0.00295 0.00017 68 3PY 0.01280 0.00238 0.01602 0.02067 0.00097 69 3PZ -0.00766 -0.00083 -0.01103 0.01621 0.00097 70 4XX 0.00002 0.00001 -0.00105 0.00138 0.00022 71 4YY 0.00025 -0.00008 0.00025 -0.00021 -0.00021 72 4ZZ 0.00021 0.00000 0.00108 -0.00064 0.00004 73 4XY -0.00037 -0.00093 0.00000 0.00050 0.00001 74 4XZ -0.00059 0.00016 -0.00013 -0.00005 0.00010 75 4YZ 0.00178 0.00014 0.00073 0.00420 -0.00013 76 6 C 1S 0.03116 -0.00012 0.01189 0.00151 -0.00025 77 2S -0.01936 0.00012 -0.00135 -0.00494 -0.00065 78 2PX 0.02338 -0.03201 0.01693 -0.00701 0.00009 79 2PY 0.01287 -0.00062 -0.02342 0.00280 0.00168 80 2PZ 0.02428 0.00514 0.01886 -0.02893 -0.00019 81 3S -0.01568 0.00975 0.01097 0.00482 -0.00139 82 3PX 0.00975 -0.01998 0.00698 0.00088 -0.00051 83 3PY -0.01097 -0.00698 -0.02659 -0.00650 0.00104 84 3PZ 0.00482 0.00088 0.00650 -0.01157 -0.00044 85 4XX -0.00139 -0.00051 -0.00104 -0.00044 0.00030 86 4YY 0.00013 0.00013 -0.00047 0.00022 -0.00003 87 4ZZ -0.00035 0.00012 -0.00061 0.00022 -0.00019 88 4XY -0.00063 0.00198 -0.00035 0.00003 0.00005 89 4XZ -0.00131 -0.00002 -0.00063 0.00098 -0.00021 90 4YZ -0.00103 0.00014 -0.00024 0.00191 -0.00006 91 7 H 1S 0.10704 -0.00532 -0.09926 -0.00378 -0.00892 92 2S 0.03217 -0.00446 -0.08313 -0.00321 -0.00724 93 8 H 1S -0.04965 0.02254 -0.00604 0.01017 0.00462 94 2S -0.04538 0.03500 -0.00408 0.01863 0.00244 95 9 H 1S 0.03414 -0.02742 0.00582 -0.01561 0.00071 96 2S 0.04064 -0.03877 0.01540 -0.02428 0.00142 97 10 H 1S -0.00023 0.00107 -0.01399 0.00190 0.00036 98 2S 0.01086 0.00228 -0.00502 0.00620 -0.00030 99 11 H 1S 0.00359 0.00743 -0.00737 0.01370 0.00034 100 2S 0.00873 0.00382 -0.00011 0.01438 0.00088 101 12 H 1S -0.00126 -0.00595 -0.00742 0.01668 0.00118 102 2S 0.00483 0.00040 -0.00199 0.01736 0.00161 103 13 H 1S -0.02657 -0.00098 0.00532 -0.01489 0.00032 104 2S -0.02594 0.00696 0.00407 -0.02414 0.00230 105 14 H 1S -0.01813 0.00084 0.00725 -0.01905 0.00173 106 2S -0.03702 -0.01362 -0.00097 -0.01977 0.00363 107 15 C 1S 0.00640 -0.00509 -0.00309 0.00884 -0.00318 108 2S 0.01241 0.02569 0.01526 -0.02322 0.00579 109 2PX -0.09421 -0.08174 -0.04108 0.05834 0.00090 110 2PY -0.04000 -0.05129 -0.00883 0.04553 -0.00451 111 2PZ 0.11473 0.06661 0.03992 -0.04218 0.00538 112 3S -0.02576 0.01994 0.00960 -0.00274 0.00595 113 3PX 0.01107 -0.02162 -0.00475 0.02074 -0.00149 114 3PY -0.01132 -0.02589 -0.00221 0.02533 -0.00190 115 3PZ 0.02303 0.02626 0.00797 -0.00799 0.00225 116 4XX 0.01625 -0.00095 0.00595 -0.00586 0.00029 117 4YY -0.00384 -0.00109 -0.00385 0.00211 -0.00043 118 4ZZ -0.00984 -0.00051 -0.00375 0.00529 -0.00010 119 4XY 0.00495 0.00192 -0.00288 -0.00309 -0.00026 120 4XZ -0.01341 -0.00509 -0.00450 0.00153 0.00048 121 4YZ -0.00371 -0.00266 0.00127 -0.00012 0.00000 122 16 O 1S -0.00406 -0.00321 -0.00833 -0.00401 -0.00104 123 2S 0.01466 0.00573 0.01964 0.00777 0.00234 124 2PX 0.12508 0.04441 0.04529 -0.02493 -0.01075 125 2PY 0.05011 -0.02769 -0.00731 -0.03234 0.00123 126 2PZ -0.21445 -0.01865 -0.09366 0.05242 0.00197 127 3S 0.00255 -0.00006 0.02560 0.00987 0.00141 128 3PX 0.09739 0.03415 0.03514 -0.01632 -0.00644 129 3PY 0.03516 -0.01824 -0.00397 -0.02441 0.00126 130 3PZ -0.16079 -0.01921 -0.06942 0.04287 0.00192 131 4XX -0.00117 0.00229 -0.00022 -0.00027 0.00046 132 4YY 0.00436 -0.00155 -0.00064 -0.00205 -0.00005 133 4ZZ -0.00062 -0.00063 -0.00020 0.00115 -0.00018 134 4XY 0.00471 0.00314 0.00187 -0.00099 -0.00040 135 4XZ 0.00140 -0.00070 0.00107 -0.00023 0.00002 136 4YZ -0.00702 -0.00015 -0.00289 0.00123 0.00014 137 17 C 1S -0.00479 -0.00087 -0.00018 0.00156 0.00009 138 2S 0.00640 0.00151 -0.00289 -0.00786 0.00002 139 2PX -0.02037 0.00006 -0.00080 0.01692 0.00104 140 2PY 0.00069 0.00363 0.01089 0.00208 0.00138 141 2PZ 0.00949 -0.00743 0.01139 0.00710 -0.00035 142 3S 0.00701 0.00630 -0.00114 -0.00685 -0.00026 143 3PX 0.00088 0.00034 0.00388 0.00559 0.00031 144 3PY 0.01408 -0.00277 0.00628 -0.00201 0.00076 145 3PZ -0.02267 -0.00890 -0.00783 0.01127 0.00016 146 4XX -0.00779 -0.00181 -0.00355 0.00160 0.00042 147 4YY -0.00238 0.00084 -0.00082 0.00133 -0.00024 148 4ZZ 0.01022 0.00074 0.00482 -0.00257 -0.00013 149 4XY -0.00316 -0.00209 -0.00166 0.00091 0.00020 150 4XZ 0.00186 -0.00041 0.00023 -0.00116 -0.00001 151 4YZ 0.00755 0.00060 0.00197 -0.00177 -0.00019 152 18 C 1S 0.00234 0.00349 0.00226 -0.00297 -0.00021 153 2S -0.01535 -0.01151 -0.00949 0.00836 0.00012 154 2PX -0.00756 0.01143 -0.01435 -0.00806 0.00008 155 2PY 0.04321 0.02553 0.01142 -0.03358 0.00321 156 2PZ -0.01990 -0.02758 0.00952 0.00083 -0.00017 157 3S -0.01399 -0.00707 -0.02117 -0.00864 0.00126 158 3PX 0.00920 0.00133 0.00218 -0.00907 0.00056 159 3PY 0.02662 0.00971 0.01495 -0.01360 0.00268 160 3PZ -0.00873 -0.01255 0.00274 -0.00974 0.00127 161 4XX -0.00082 0.00061 0.00042 -0.00082 -0.00011 162 4YY 0.00016 -0.00088 0.00021 0.00074 0.00014 163 4ZZ 0.00103 0.00112 -0.00049 -0.00084 0.00007 164 4XY 0.00207 0.00235 0.00196 -0.00144 -0.00002 165 4XZ -0.00209 0.00072 -0.00216 0.00012 -0.00002 166 4YZ -0.00391 -0.00295 -0.00154 0.00177 -0.00020 167 19 H 1S 0.03667 -0.00039 0.01846 -0.00786 -0.00056 168 2S 0.07219 0.00585 0.03549 -0.01819 -0.00108 169 20 H 1S -0.03252 -0.00392 -0.01338 0.01039 0.00145 170 2S -0.05521 -0.01000 -0.02333 0.01635 0.00177 171 21 O 1S 0.00875 0.00107 0.00286 -0.00217 0.00047 172 2S -0.01802 -0.00051 -0.00530 0.00081 -0.00084 173 2PX 0.01626 -0.00528 0.01812 0.00940 -0.00012 174 2PY 0.01155 -0.01863 0.00218 0.01400 -0.00032 175 2PZ -0.01843 -0.00494 -0.01788 0.01238 -0.00062 176 3S -0.04321 -0.00509 -0.01235 0.02560 -0.00318 177 3PX 0.00834 -0.00586 0.01118 0.00237 0.00051 178 3PY 0.01170 -0.01247 0.00209 0.00713 -0.00029 179 3PZ -0.01353 -0.00174 -0.01498 0.00821 -0.00036 180 4XX -0.00091 -0.00019 -0.00018 -0.00034 0.00017 181 4YY 0.00051 0.00087 0.00001 -0.00185 0.00010 182 4ZZ 0.00329 0.00131 0.00143 -0.00130 0.00010 183 4XY -0.00169 -0.00045 -0.00112 0.00031 -0.00008 184 4XZ 0.00036 0.00051 0.00010 -0.00019 0.00002 185 4YZ 0.00028 -0.00028 0.00033 0.00009 -0.00002 186 22 H 1S 0.02114 0.02171 -0.00347 -0.01051 0.00128 187 2S 0.02091 0.02242 0.00044 -0.01567 0.00122 188 23 H 1S -0.07308 -0.02042 -0.02074 0.01841 0.00004 189 2S -0.08660 -0.02621 -0.02717 0.03748 -0.00148 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00144 43 4XY 0.00004 0.00004 0.00068 44 4XZ 0.00003 0.00004 -0.00035 0.00116 45 4YZ 0.00010 0.00018 0.00004 -0.00004 0.00068 46 4 C 1S 0.00162 -0.00584 -0.00023 -0.00064 -0.00324 47 2S -0.00335 0.01041 0.00056 0.00119 0.00626 48 2PX 0.00026 -0.00163 0.00121 0.01120 -0.00071 49 2PY 0.00794 -0.00795 0.00036 -0.00055 0.00528 50 2PZ 0.00261 -0.00376 -0.00089 -0.00119 -0.00933 51 3S -0.00625 0.01306 0.00059 0.00182 0.00695 52 3PX 0.00001 -0.00067 0.00089 0.00532 -0.00035 53 3PY 0.00293 -0.00417 -0.00010 -0.00031 0.00230 54 3PZ 0.00193 -0.00290 -0.00003 -0.00060 -0.00509 55 4XX -0.00025 0.00015 -0.00008 0.00008 -0.00047 56 4YY 0.00082 -0.00048 0.00006 0.00002 0.00017 57 4ZZ -0.00042 0.00005 0.00004 -0.00011 -0.00003 58 4XY 0.00004 0.00003 -0.00004 -0.00040 0.00003 59 4XZ 0.00002 -0.00016 -0.00033 0.00084 0.00003 60 4YZ 0.00041 -0.00022 0.00004 -0.00002 0.00026 61 5 C 1S -0.00136 0.00006 -0.00011 -0.00029 -0.00116 62 2S 0.00286 -0.00053 0.00033 0.00067 0.00208 63 2PX -0.00007 -0.00065 0.00006 -0.00101 0.00003 64 2PY -0.00709 0.00336 -0.00059 0.00031 -0.00762 65 2PZ -0.00089 -0.00030 -0.00023 -0.00133 -0.00135 66 3S 0.00531 -0.00075 0.00012 0.00146 0.00257 67 3PX -0.00016 -0.00007 -0.00001 -0.00016 0.00003 68 3PY -0.00516 0.00311 -0.00032 0.00067 -0.00327 69 3PZ -0.00009 -0.00063 -0.00009 -0.00071 -0.00068 70 4XX -0.00016 -0.00003 -0.00002 -0.00008 -0.00027 71 4YY 0.00004 0.00026 0.00004 0.00006 0.00032 72 4ZZ -0.00008 -0.00005 0.00000 0.00001 -0.00020 73 4XY -0.00003 0.00001 -0.00006 -0.00038 0.00002 74 4XZ 0.00000 -0.00010 -0.00001 -0.00012 0.00002 75 4YZ -0.00016 0.00013 0.00002 0.00000 0.00022 76 6 C 1S -0.00120 -0.00049 -0.00018 0.00010 -0.00016 77 2S 0.00102 -0.00057 0.00033 -0.00010 0.00014 78 2PX -0.00013 -0.00052 -0.00202 0.00057 -0.00034 79 2PY -0.00181 0.00151 -0.00015 0.00015 -0.00004 80 2PZ -0.00021 0.00001 -0.00011 0.00100 -0.00171 81 3S 0.00013 -0.00035 0.00063 -0.00131 0.00103 82 3PX 0.00013 0.00012 -0.00198 -0.00002 -0.00014 83 3PY 0.00047 0.00061 -0.00035 0.00063 -0.00024 84 3PZ 0.00022 0.00022 -0.00003 0.00098 -0.00191 85 4XX -0.00003 -0.00019 -0.00005 -0.00021 0.00006 86 4YY 0.00019 -0.00005 -0.00002 0.00002 0.00000 87 4ZZ -0.00005 0.00031 0.00001 0.00020 -0.00008 88 4XY 0.00002 -0.00001 -0.00024 -0.00008 0.00001 89 4XZ 0.00002 0.00020 0.00008 0.00011 -0.00002 90 4YZ 0.00000 0.00008 0.00001 0.00002 -0.00029 91 7 H 1S 0.01706 -0.00935 0.00077 0.00008 0.00108 92 2S 0.01612 -0.00794 0.00068 0.00028 0.00071 93 8 H 1S -0.00418 0.00250 0.00349 0.00129 0.00187 94 2S -0.00410 0.00329 0.00492 -0.00132 0.00276 95 9 H 1S -0.00239 0.00035 0.00108 0.00053 0.00044 96 2S -0.00326 0.00000 0.00039 0.00162 -0.00014 97 10 H 1S 0.00021 0.00029 0.00010 0.00003 0.00014 98 2S 0.00091 -0.00033 0.00029 0.00005 0.00013 99 11 H 1S -0.00104 0.00096 -0.00011 0.00101 -0.00122 100 2S -0.00192 0.00083 -0.00012 0.00109 -0.00120 101 12 H 1S -0.00108 0.00021 -0.00004 -0.00143 -0.00106 102 2S -0.00164 0.00010 0.00017 -0.00275 -0.00103 103 13 H 1S -0.00285 0.00510 -0.00019 -0.00623 -0.00201 104 2S -0.00229 0.00171 0.00050 -0.00676 -0.00310 105 14 H 1S -0.00268 0.00338 -0.00026 0.00696 -0.00211 106 2S -0.00177 -0.00003 -0.00176 0.00636 -0.00316 107 15 C 1S 0.00110 -0.00072 -0.00265 0.00468 0.00177 108 2S -0.00312 -0.00007 0.00572 -0.00943 -0.00359 109 2PX 0.00441 0.00088 -0.00554 0.00819 0.00449 110 2PY 0.00806 -0.00251 0.00403 0.00622 -0.00264 111 2PZ -0.00085 -0.00862 0.00616 -0.00150 -0.00257 112 3S -0.00524 0.00100 0.00602 -0.01040 -0.00241 113 3PX 0.00252 -0.00042 -0.00176 0.00321 0.00253 114 3PY 0.00212 0.00007 0.00159 0.00354 -0.00081 115 3PZ -0.00104 -0.00283 0.00280 -0.00110 -0.00016 116 4XX -0.00024 -0.00036 -0.00027 0.00045 -0.00017 117 4YY 0.00088 -0.00036 0.00017 0.00016 -0.00006 118 4ZZ -0.00038 0.00067 -0.00027 -0.00015 0.00048 119 4XY 0.00030 -0.00016 0.00018 -0.00025 -0.00008 120 4XZ 0.00016 -0.00004 -0.00038 0.00046 0.00004 121 4YZ -0.00026 0.00036 -0.00013 -0.00011 0.00002 122 16 O 1S -0.00004 0.00024 0.00008 -0.00037 0.00030 123 2S 0.00011 -0.00052 -0.00045 0.00080 -0.00033 124 2PX 0.00230 0.00259 0.00318 -0.00270 -0.00129 125 2PY 0.00009 0.00015 0.00001 0.00018 0.00070 126 2PZ -0.00015 0.00050 -0.00149 0.00089 0.00040 127 3S 0.00112 -0.00066 -0.00096 0.00331 -0.00233 128 3PX 0.00149 0.00103 0.00273 -0.00255 -0.00051 129 3PY -0.00008 -0.00012 -0.00019 0.00006 0.00031 130 3PZ 0.00007 0.00027 -0.00146 0.00085 0.00070 131 4XX -0.00024 -0.00014 0.00015 -0.00037 0.00002 132 4YY 0.00010 -0.00004 -0.00001 -0.00003 0.00012 133 4ZZ -0.00006 0.00017 -0.00011 -0.00005 0.00017 134 4XY -0.00008 0.00017 -0.00001 -0.00018 0.00004 135 4XZ -0.00002 0.00011 -0.00003 -0.00012 -0.00001 136 4YZ -0.00012 0.00004 -0.00010 -0.00003 0.00004 137 17 C 1S 0.00026 -0.00020 0.00015 0.00021 -0.00023 138 2S -0.00071 0.00060 -0.00053 -0.00085 0.00051 139 2PX 0.00003 -0.00125 0.00041 0.00087 -0.00017 140 2PY -0.00053 -0.00094 -0.00063 0.00055 -0.00003 141 2PZ 0.00085 -0.00045 0.00033 0.00018 -0.00028 142 3S -0.00116 0.00104 -0.00070 -0.00142 0.00060 143 3PX 0.00013 -0.00070 0.00059 0.00001 -0.00027 144 3PY 0.00020 -0.00087 -0.00011 0.00047 -0.00008 145 3PZ 0.00052 0.00008 -0.00024 0.00048 0.00010 146 4XX -0.00008 -0.00008 -0.00011 0.00021 0.00009 147 4YY 0.00011 0.00007 0.00010 -0.00004 -0.00007 148 4ZZ 0.00001 -0.00006 0.00008 -0.00011 -0.00002 149 4XY 0.00004 -0.00009 -0.00003 0.00011 0.00001 150 4XZ 0.00005 0.00002 -0.00002 0.00002 0.00001 151 4YZ 0.00009 0.00006 0.00013 -0.00003 -0.00003 152 18 C 1S -0.00124 0.00096 -0.00086 0.00014 0.00058 153 2S 0.00281 -0.00190 0.00139 -0.00012 -0.00089 154 2PX -0.00096 0.00180 -0.00102 0.00105 0.00069 155 2PY -0.00725 0.00215 -0.00615 -0.00108 0.00369 156 2PZ 0.00077 -0.00130 0.00030 -0.00023 -0.00034 157 3S 0.00599 -0.00530 0.00177 -0.00006 -0.00194 158 3PX -0.00016 -0.00045 -0.00035 -0.00038 0.00038 159 3PY -0.00467 0.00092 -0.00220 -0.00102 0.00145 160 3PZ 0.00007 -0.00120 0.00043 -0.00014 -0.00046 161 4XX -0.00020 0.00018 -0.00021 0.00004 0.00011 162 4YY 0.00014 -0.00013 0.00034 -0.00020 -0.00021 163 4ZZ -0.00018 0.00012 -0.00022 0.00007 0.00018 164 4XY -0.00020 0.00004 0.00014 -0.00016 -0.00013 165 4XZ -0.00010 0.00022 -0.00008 0.00005 0.00005 166 4YZ 0.00008 0.00023 -0.00016 0.00009 0.00005 167 19 H 1S 0.00024 -0.00021 0.00027 -0.00046 -0.00020 168 2S 0.00048 -0.00082 0.00098 -0.00053 -0.00064 169 20 H 1S -0.00049 -0.00037 -0.00042 0.00077 0.00033 170 2S -0.00019 -0.00024 -0.00079 0.00167 0.00041 171 21 O 1S 0.00003 -0.00029 0.00005 -0.00007 0.00002 172 2S -0.00033 0.00055 -0.00022 -0.00014 0.00000 173 2PX 0.00163 -0.00261 0.00161 -0.00053 -0.00111 174 2PY 0.00187 -0.00145 0.00191 0.00071 -0.00077 175 2PZ 0.00108 0.00098 0.00033 0.00077 0.00003 176 3S 0.00028 0.00222 0.00046 0.00081 -0.00043 177 3PX 0.00123 -0.00236 0.00107 -0.00051 -0.00076 178 3PY 0.00164 -0.00124 0.00159 0.00035 -0.00062 179 3PZ 0.00077 0.00068 0.00020 0.00050 0.00014 180 4XX -0.00009 -0.00007 -0.00007 -0.00004 0.00006 181 4YY -0.00008 -0.00001 -0.00008 -0.00008 0.00005 182 4ZZ -0.00009 -0.00006 0.00003 -0.00010 0.00002 183 4XY 0.00013 0.00004 0.00004 0.00008 -0.00002 184 4XZ -0.00001 -0.00002 -0.00001 0.00001 0.00000 185 4YZ 0.00007 -0.00006 0.00004 0.00003 -0.00004 186 22 H 1S -0.00131 0.00023 -0.00084 -0.00026 0.00059 187 2S -0.00220 0.00092 -0.00058 0.00003 0.00056 188 23 H 1S -0.00317 0.00628 -0.00255 -0.00376 0.00160 189 2S -0.00283 0.00663 -0.00326 -0.00045 0.00314 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.05380 0.30601 48 2PX -0.00052 -0.00079 0.41276 49 2PY 0.00222 -0.00187 -0.00171 0.38132 50 2PZ -0.00316 0.00328 -0.00170 -0.00899 0.38500 51 3S -0.18744 0.28605 0.00722 0.00474 -0.03194 52 3PX -0.00178 0.00202 0.18594 -0.00107 0.00058 53 3PY -0.00057 -0.00364 0.00089 0.17519 -0.00425 54 3PZ 0.00137 0.00353 0.00235 -0.00504 0.18468 55 4XX -0.01814 0.00083 0.00297 -0.01098 0.01519 56 4YY -0.01548 -0.00521 -0.00013 0.01559 -0.00009 57 4ZZ -0.01597 -0.00412 -0.00289 -0.00820 -0.01089 58 4XY 0.00009 -0.00007 -0.01564 0.00040 0.00017 59 4XZ 0.00030 -0.00080 0.01919 0.00008 -0.00267 60 4YZ 0.00174 -0.00351 0.00023 0.00150 -0.01115 61 5 C 1S 0.01065 -0.02007 0.00119 -0.06232 0.00422 62 2S -0.02007 0.03139 -0.00255 0.12704 -0.00788 63 2PX 0.00120 -0.00256 0.00005 0.00097 0.00476 64 2PY 0.06232 -0.12704 -0.00101 -0.31593 -0.00513 65 2PZ 0.00423 -0.00788 0.00476 0.00511 0.01505 66 3S 0.00322 0.01291 -0.00778 0.12945 -0.00818 67 3PX 0.00003 -0.00043 -0.00240 0.00090 0.00032 68 3PY 0.01352 -0.03982 -0.00037 -0.14924 -0.01851 69 3PZ 0.00383 -0.00888 0.00255 0.00396 -0.00368 70 4XX 0.00233 -0.00541 0.00023 -0.00731 0.00084 71 4YY -0.00690 0.01191 -0.00027 0.00849 0.00021 72 4ZZ 0.00200 -0.00471 0.00005 -0.00824 0.00152 73 4XY 0.00008 -0.00020 -0.01158 -0.00019 0.00041 74 4XZ 0.00016 -0.00034 -0.00027 -0.00014 0.00080 75 4YZ 0.00032 -0.00028 0.00022 0.00024 -0.01042 76 6 C 1S -0.00214 0.00465 0.00006 0.00872 -0.00357 77 2S 0.00469 -0.01036 0.00037 -0.02521 0.01852 78 2PX 0.00148 -0.00354 -0.00076 -0.00266 0.00311 79 2PY -0.00943 0.01853 -0.00049 0.03600 -0.00997 80 2PZ 0.00507 -0.01621 -0.00012 -0.03447 0.02011 81 3S 0.00532 -0.00624 -0.00387 -0.02348 -0.01348 82 3PX 0.00032 0.00056 -0.01604 -0.00444 -0.00115 83 3PY -0.00551 0.00893 0.00069 0.01230 0.02856 84 3PZ 0.00372 -0.00950 0.00428 -0.03368 0.02332 85 4XX 0.00062 -0.00137 0.00078 -0.00214 0.00283 86 4YY -0.00136 0.00286 -0.00007 0.00709 -0.00089 87 4ZZ 0.00006 -0.00053 -0.00065 -0.00337 -0.00030 88 4XY 0.00011 -0.00033 -0.00006 -0.00059 0.00023 89 4XZ -0.00029 0.00067 -0.00101 -0.00031 -0.00133 90 4YZ 0.00116 -0.00208 -0.00003 -0.00762 0.00135 91 7 H 1S 0.00909 -0.01899 0.00246 0.02699 0.02324 92 2S 0.00932 -0.01884 0.00450 0.05315 0.04900 93 8 H 1S -0.00260 0.00726 -0.00099 -0.00568 -0.01912 94 2S -0.00310 0.01101 -0.01244 -0.01171 -0.04005 95 9 H 1S -0.00050 0.00020 0.00052 0.00082 -0.00093 96 2S 0.00036 -0.00330 0.00450 -0.00097 0.01010 97 10 H 1S -0.00704 0.01404 -0.00053 0.03512 -0.00453 98 2S -0.00832 0.01802 -0.00080 0.05860 -0.02083 99 11 H 1S 0.00759 -0.01870 0.01962 -0.02873 -0.01316 100 2S 0.00901 -0.01931 0.03850 -0.05198 -0.01486 101 12 H 1S 0.00908 -0.02193 -0.01957 -0.02899 -0.00458 102 2S 0.01100 -0.02278 -0.03716 -0.05134 -0.00348 103 13 H 1S -0.05379 0.10515 -0.21297 -0.08998 0.13564 104 2S -0.00796 0.02497 -0.18949 -0.07452 0.12230 105 14 H 1S -0.05362 0.10274 0.22727 -0.09236 0.10896 106 2S -0.00534 0.01863 0.19536 -0.07469 0.09662 107 15 C 1S -0.00252 0.00418 0.00564 -0.00049 -0.00706 108 2S 0.00448 -0.01310 -0.01410 0.00286 0.02462 109 2PX -0.00659 0.01391 0.01379 -0.00060 -0.03287 110 2PY -0.00022 0.00382 0.00829 0.00486 -0.00020 111 2PZ 0.00917 -0.02287 -0.01354 0.00695 0.03368 112 3S 0.00941 -0.00792 -0.03809 -0.00495 0.00343 113 3PX -0.00456 0.01118 0.02610 0.00610 -0.03773 114 3PY -0.00156 0.00727 0.01738 0.00228 -0.02394 115 3PZ 0.00822 -0.00764 -0.01312 0.00355 0.00081 116 4XX 0.00029 -0.00099 0.00000 0.00016 0.00318 117 4YY 0.00036 -0.00104 -0.00056 0.00135 0.00310 118 4ZZ -0.00178 0.00299 0.00150 -0.00182 -0.00938 119 4XY 0.00018 -0.00057 -0.00014 0.00097 0.00220 120 4XZ 0.00067 -0.00157 -0.00056 0.00150 0.00523 121 4YZ -0.00021 0.00060 0.00066 0.00010 -0.00060 122 16 O 1S -0.00080 0.00139 0.00322 -0.00141 -0.00342 123 2S 0.00235 -0.00287 -0.00723 0.00425 0.00369 124 2PX -0.00476 0.01635 0.01332 -0.00540 -0.01496 125 2PY -0.00076 -0.00278 0.00521 -0.00520 0.00419 126 2PZ 0.00313 -0.01359 -0.02158 0.00595 -0.00498 127 3S 0.00078 -0.00734 -0.01562 0.00270 0.03212 128 3PX -0.00182 0.01116 0.00751 -0.00185 -0.01571 129 3PY -0.00015 -0.00354 -0.00122 -0.00366 0.00976 130 3PZ 0.00135 -0.00824 -0.01345 0.00503 -0.00630 131 4XX 0.00034 -0.00064 -0.00069 0.00067 0.00005 132 4YY 0.00021 -0.00013 -0.00032 0.00041 -0.00077 133 4ZZ -0.00007 0.00099 0.00103 -0.00009 -0.00314 134 4XY -0.00015 0.00074 0.00038 -0.00052 -0.00116 135 4XZ 0.00016 -0.00003 -0.00120 0.00018 -0.00013 136 4YZ 0.00019 -0.00071 -0.00138 0.00037 -0.00027 137 17 C 1S -0.00064 0.00116 0.00367 0.00058 0.00152 138 2S 0.00102 -0.00334 -0.00930 -0.00137 -0.00372 139 2PX -0.00115 0.00363 0.00728 0.00246 0.00524 140 2PY 0.00043 0.00062 0.00353 0.00084 0.00544 141 2PZ 0.00374 -0.00583 -0.01952 0.00420 -0.00576 142 3S 0.00330 -0.00304 -0.01430 -0.00402 -0.00881 143 3PX 0.00008 -0.00184 -0.00641 -0.00252 0.00192 144 3PY 0.00148 -0.00202 -0.00332 0.00147 0.00475 145 3PZ 0.00235 -0.00369 -0.01755 0.00407 -0.00656 146 4XX -0.00041 0.00011 0.00095 0.00068 0.00045 147 4YY -0.00015 0.00022 0.00034 0.00006 -0.00025 148 4ZZ 0.00019 -0.00017 -0.00054 -0.00029 -0.00039 149 4XY 0.00011 -0.00062 -0.00002 0.00012 0.00032 150 4XZ 0.00013 -0.00016 -0.00065 -0.00007 0.00009 151 4YZ -0.00022 0.00049 0.00039 -0.00011 -0.00008 152 18 C 1S -0.00254 0.00516 -0.00064 0.00226 -0.00841 153 2S 0.00511 -0.00791 0.00110 -0.00497 0.01279 154 2PX -0.00529 0.00884 -0.00324 0.01220 -0.01226 155 2PY -0.00294 0.00333 0.00437 -0.00713 -0.01373 156 2PZ 0.00464 -0.00796 0.00132 -0.00987 0.01073 157 3S 0.01060 -0.02800 0.01367 -0.00772 0.07531 158 3PX -0.00088 0.00070 -0.00976 0.01479 -0.00179 159 3PY -0.00138 0.00295 0.01170 -0.00238 -0.01711 160 3PZ 0.00265 -0.00990 0.00499 0.00086 0.02151 161 4XX -0.00001 0.00018 -0.00051 -0.00120 -0.00062 162 4YY -0.00008 0.00016 -0.00039 0.00175 0.00114 163 4ZZ -0.00039 0.00068 0.00089 -0.00040 -0.00081 164 4XY 0.00011 -0.00029 -0.00045 -0.00058 0.00040 165 4XZ -0.00041 0.00083 -0.00047 0.00101 -0.00100 166 4YZ -0.00004 0.00051 0.00031 -0.00080 -0.00097 167 19 H 1S 0.00272 -0.00430 -0.00928 -0.00112 -0.00209 168 2S 0.00033 -0.00012 0.00783 -0.00088 0.00570 169 20 H 1S -0.00121 0.00160 0.00483 0.00151 0.00278 170 2S -0.00200 0.00331 0.01081 0.00550 0.00283 171 21 O 1S 0.00050 -0.00106 0.00045 0.00007 0.00155 172 2S -0.00045 0.00165 -0.00026 0.00151 -0.00181 173 2PX 0.00323 -0.00575 0.00129 0.00213 0.00837 174 2PY 0.00002 0.00013 0.00391 0.00488 0.00491 175 2PZ -0.00297 0.00629 0.00738 0.00101 0.00101 176 3S -0.00525 0.00947 -0.00522 -0.00707 -0.02016 177 3PX 0.00337 -0.00719 0.00246 0.00425 0.01229 178 3PY 0.00097 -0.00043 0.00449 0.00432 0.00614 179 3PZ -0.00313 0.00533 0.00681 0.00244 0.00043 180 4XX 0.00037 -0.00011 0.00076 0.00031 0.00054 181 4YY 0.00025 -0.00027 -0.00011 0.00063 0.00053 182 4ZZ 0.00034 -0.00018 0.00017 0.00072 0.00035 183 4XY -0.00008 0.00012 -0.00019 0.00016 -0.00024 184 4XZ -0.00001 -0.00004 -0.00022 0.00024 0.00001 185 4YZ 0.00017 -0.00013 0.00002 -0.00010 0.00015 186 22 H 1S -0.00103 0.00054 0.00092 0.00126 -0.00031 187 2S -0.00250 0.00183 -0.00306 0.00292 -0.00208 188 23 H 1S -0.00605 0.01228 0.00315 -0.00864 -0.03153 189 2S -0.00814 0.02021 0.01081 -0.01127 -0.06314 51 52 53 54 55 51 3S 0.30552 52 3PX 0.00640 0.08488 53 3PY 0.00287 -0.00020 0.08707 54 3PZ -0.01988 0.00266 -0.00457 0.09965 55 4XX 0.00074 0.00137 -0.00469 0.00708 0.00112 56 4YY -0.00444 -0.00009 0.00627 -0.00038 -0.00039 57 4ZZ -0.00219 -0.00128 -0.00327 -0.00453 -0.00008 58 4XY -0.00055 -0.00708 0.00008 0.00001 -0.00012 59 4XZ -0.00067 0.00842 0.00039 -0.00130 0.00008 60 4YZ -0.00290 -0.00002 0.00109 -0.00560 -0.00052 61 5 C 1S 0.00322 0.00003 -0.01352 0.00383 0.00233 62 2S 0.01291 -0.00043 0.03982 -0.00887 -0.00541 63 2PX -0.00780 -0.00240 0.00035 0.00254 0.00023 64 2PY -0.12945 -0.00091 -0.14924 -0.00397 0.00731 65 2PZ -0.00819 0.00033 0.01850 -0.00368 0.00084 66 3S -0.00340 -0.00255 0.03487 -0.01116 -0.00602 67 3PX -0.00256 -0.00241 0.00015 -0.00080 0.00001 68 3PY -0.03487 -0.00016 -0.06862 -0.01071 0.00307 69 3PZ -0.01117 -0.00080 0.01070 -0.00841 -0.00005 70 4XX -0.00602 0.00001 -0.00307 -0.00005 0.00021 71 4YY 0.01302 -0.00002 0.00467 0.00039 -0.00011 72 4ZZ -0.00545 0.00006 -0.00445 0.00108 0.00026 73 4XY -0.00073 -0.00535 -0.00016 0.00009 -0.00006 74 4XZ -0.00078 -0.00008 -0.00001 0.00052 0.00004 75 4YZ -0.00034 0.00003 -0.00012 -0.00538 -0.00042 76 6 C 1S -0.00316 0.00014 0.00489 0.00048 -0.00040 77 2S -0.01530 0.00094 -0.01711 0.01076 0.00114 78 2PX -0.01059 -0.00808 -0.00117 0.00096 0.00029 79 2PY 0.07191 -0.00131 0.04885 -0.00727 -0.00053 80 2PZ -0.01792 0.00096 -0.02824 0.01772 0.00062 81 3S -0.01040 -0.00353 -0.01280 -0.00766 0.00002 82 3PX -0.00190 -0.01089 -0.00238 -0.00083 0.00001 83 3PY 0.02970 0.00076 0.01602 0.01103 0.00105 84 3PZ -0.01137 0.00294 -0.02067 0.01621 0.00138 85 4XX -0.00294 0.00017 -0.00097 0.00097 0.00022 86 4YY 0.00531 -0.00016 0.00516 -0.00009 -0.00016 87 4ZZ -0.00075 -0.00007 -0.00311 -0.00063 -0.00003 88 4XY -0.00012 0.00001 -0.00031 0.00009 0.00002 89 4XZ 0.00146 -0.00016 -0.00067 -0.00071 -0.00008 90 4YZ -0.00257 -0.00003 -0.00327 0.00068 0.00027 91 7 H 1S -0.05105 0.00103 0.00612 0.01940 -0.00157 92 2S -0.04958 0.00109 0.01689 0.02846 -0.00084 93 8 H 1S 0.01578 0.00585 -0.00705 -0.01689 -0.00031 94 2S 0.01986 -0.00003 -0.01064 -0.02657 -0.00121 95 9 H 1S 0.00353 0.00005 0.00210 -0.00133 0.00013 96 2S -0.00191 0.00190 0.00099 0.00536 0.00067 97 10 H 1S 0.04544 -0.00092 0.03581 -0.00186 -0.00063 98 2S 0.04395 -0.00110 0.04595 -0.00676 -0.00190 99 11 H 1S -0.02321 0.00925 -0.01580 -0.01222 -0.00028 100 2S -0.02112 0.01705 -0.02203 -0.01043 0.00097 101 12 H 1S -0.03357 -0.01021 -0.01687 -0.00681 -0.00016 102 2S -0.03143 -0.01689 -0.02326 -0.00102 0.00084 103 13 H 1S 0.08382 -0.09421 -0.04359 0.06515 0.00672 104 2S 0.00630 -0.08413 -0.03492 0.05812 0.00551 105 14 H 1S 0.09099 0.10328 -0.04145 0.05395 0.00912 106 2S 0.00720 0.08624 -0.02893 0.04090 0.00777 107 15 C 1S 0.00446 0.00604 -0.00022 -0.00564 -0.00053 108 2S -0.01029 -0.00661 0.00457 0.01451 0.00085 109 2PX 0.02582 0.00754 -0.00469 -0.02604 -0.00028 110 2PY -0.01596 0.00785 0.00631 0.01043 0.00025 111 2PZ -0.04224 0.00413 0.01279 0.04167 0.00052 112 3S 0.00632 -0.01685 0.00970 -0.00182 0.00051 113 3PX 0.00979 0.01165 -0.00144 -0.01279 -0.00132 114 3PY 0.01163 0.01117 0.00520 -0.00755 -0.00066 115 3PZ -0.01092 -0.00197 0.00668 0.00530 -0.00026 116 4XX -0.00147 0.00071 -0.00059 0.00499 0.00007 117 4YY -0.00392 -0.00051 0.00061 0.00146 0.00006 118 4ZZ 0.00587 0.00011 -0.00040 -0.00791 -0.00023 119 4XY 0.00044 0.00018 0.00049 0.00130 -0.00003 120 4XZ -0.00037 -0.00013 0.00120 0.00015 0.00024 121 4YZ 0.00161 -0.00006 -0.00046 -0.00087 0.00001 122 16 O 1S 0.00969 0.00211 -0.00153 -0.00243 -0.00020 123 2S -0.01956 -0.00501 0.00341 0.00453 0.00030 124 2PX -0.00143 0.00320 -0.01695 0.02303 -0.00163 125 2PY 0.03633 0.01461 -0.00683 0.01199 0.00000 126 2PZ 0.00342 -0.01367 0.03235 -0.06817 0.00068 127 3S -0.03680 -0.00943 0.00212 0.01999 0.00134 128 3PX -0.00378 0.00197 -0.01119 0.01715 -0.00135 129 3PY 0.02135 0.00792 -0.00536 0.01245 0.00021 130 3PZ 0.00375 -0.00926 0.02284 -0.05029 0.00043 131 4XX -0.00052 -0.00032 0.00076 -0.00045 -0.00001 132 4YY 0.00197 0.00048 -0.00020 0.00040 -0.00008 133 4ZZ 0.00101 0.00013 -0.00011 -0.00203 -0.00009 134 4XY -0.00013 -0.00021 -0.00086 0.00019 -0.00009 135 4XZ -0.00012 -0.00067 -0.00042 0.00048 -0.00002 136 4YZ -0.00008 -0.00075 0.00133 -0.00262 0.00003 137 17 C 1S 0.00170 0.00193 -0.00077 0.00097 -0.00017 138 2S 0.00158 -0.00336 0.00100 -0.00473 -0.00004 139 2PX -0.00302 0.00263 0.00069 0.00592 -0.00015 140 2PY -0.01255 -0.00064 -0.00264 0.00783 0.00029 141 2PZ -0.02458 -0.00959 0.00624 0.00034 0.00042 142 3S 0.00277 -0.00664 -0.00137 -0.00688 -0.00024 143 3PX -0.00635 -0.00289 -0.00145 0.00428 -0.00006 144 3PY -0.00634 -0.00019 -0.00116 0.00871 0.00010 145 3PZ -0.00634 -0.00768 0.00490 -0.00731 -0.00006 146 4XX 0.00189 0.00058 0.00053 -0.00108 0.00002 147 4YY -0.00038 0.00013 0.00026 -0.00071 -0.00002 148 4ZZ -0.00168 -0.00036 -0.00062 0.00193 0.00000 149 4XY 0.00030 0.00023 0.00115 -0.00124 0.00006 150 4XZ 0.00071 -0.00018 -0.00028 0.00028 -0.00001 151 4YZ 0.00090 0.00072 -0.00105 0.00234 -0.00004 152 18 C 1S 0.01211 -0.00064 -0.00023 -0.00436 -0.00040 153 2S -0.02537 -0.00237 -0.00148 0.00708 0.00088 154 2PX 0.03596 -0.00085 0.00801 -0.01059 -0.00102 155 2PY 0.02519 -0.00024 -0.00449 -0.01296 -0.00032 156 2PZ -0.02211 -0.00396 -0.01030 0.00344 0.00080 157 3S -0.06836 0.00217 -0.00422 0.03899 0.00331 158 3PX 0.00767 -0.00456 0.00924 -0.00106 -0.00055 159 3PY 0.01690 0.00526 0.00242 -0.00940 -0.00029 160 3PZ -0.01555 0.00104 -0.00144 0.00964 0.00093 161 4XX 0.00087 -0.00049 -0.00086 -0.00143 -0.00002 162 4YY 0.00021 0.00004 0.00179 0.00120 0.00003 163 4ZZ 0.00134 0.00056 -0.00069 -0.00027 -0.00003 164 4XY -0.00073 -0.00003 -0.00055 0.00061 -0.00001 165 4XZ 0.00303 -0.00007 0.00053 -0.00098 -0.00007 166 4YZ 0.00134 -0.00017 -0.00055 -0.00117 0.00000 167 19 H 1S -0.01648 -0.00456 0.00084 0.00553 0.00036 168 2S -0.01824 0.00275 -0.00191 0.01795 0.00049 169 20 H 1S 0.00667 0.00259 0.00142 -0.00264 -0.00005 170 2S 0.01125 0.00551 0.00419 -0.00700 0.00001 171 21 O 1S -0.00237 -0.00065 -0.00036 0.00204 0.00012 172 2S 0.00619 0.00232 0.00186 -0.00469 -0.00040 173 2PX -0.02779 0.00097 0.00900 0.00508 0.00037 174 2PY -0.00448 0.01057 0.00443 0.01502 0.00005 175 2PZ 0.00665 0.00939 -0.00999 0.01365 0.00004 176 3S 0.01570 0.00199 -0.00168 -0.01649 -0.00096 177 3PX -0.02331 0.00047 0.00919 0.00463 0.00054 178 3PY -0.00470 0.00834 0.00266 0.01313 0.00008 179 3PZ 0.00768 0.00723 -0.00575 0.00910 -0.00006 180 4XX -0.00028 0.00015 0.00008 0.00017 0.00002 181 4YY 0.00030 -0.00043 0.00036 -0.00033 0.00001 182 4ZZ -0.00070 0.00013 0.00037 0.00081 0.00000 183 4XY 0.00041 -0.00019 -0.00025 -0.00015 -0.00001 184 4XZ 0.00000 -0.00011 0.00041 -0.00011 0.00000 185 4YZ -0.00011 -0.00018 0.00027 -0.00020 -0.00001 186 22 H 1S 0.00604 0.00231 0.00203 0.00205 -0.00011 187 2S 0.01342 0.00219 -0.00023 0.00177 -0.00042 188 23 H 1S 0.03361 -0.00589 -0.00717 -0.03759 -0.00053 189 2S 0.04505 -0.00114 -0.00787 -0.05668 -0.00157 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00030 0.00093 58 4XY 0.00003 0.00010 0.00093 59 4XZ -0.00002 -0.00007 -0.00071 0.00129 60 4YZ 0.00023 0.00035 -0.00001 0.00011 0.00085 61 5 C 1S -0.00690 0.00200 -0.00008 0.00016 -0.00032 62 2S 0.01191 -0.00471 0.00020 -0.00034 0.00029 63 2PX -0.00027 0.00005 0.01158 -0.00027 -0.00022 64 2PY -0.00849 0.00824 -0.00019 0.00014 0.00024 65 2PZ 0.00021 0.00152 -0.00041 0.00080 0.01042 66 3S 0.01302 -0.00545 0.00073 -0.00078 0.00034 67 3PX -0.00002 0.00006 0.00535 -0.00008 -0.00003 68 3PY -0.00467 0.00445 -0.00016 0.00001 -0.00012 69 3PZ 0.00039 0.00108 -0.00009 0.00052 0.00538 70 4XX -0.00011 0.00026 0.00006 0.00004 0.00042 71 4YY -0.00003 -0.00024 0.00002 -0.00005 -0.00008 72 4ZZ -0.00024 0.00015 -0.00009 -0.00001 -0.00033 73 4XY -0.00002 0.00009 0.00087 -0.00055 -0.00002 74 4XZ -0.00005 -0.00001 0.00055 0.00000 -0.00010 75 4YZ 0.00008 0.00033 -0.00002 0.00010 0.00056 76 6 C 1S -0.00056 0.00004 0.00003 0.00010 0.00133 77 2S 0.00070 -0.00092 -0.00010 -0.00023 -0.00308 78 2PX 0.00015 -0.00018 0.00005 0.00073 -0.00070 79 2PY -0.00142 0.00081 0.00028 0.00012 0.00425 80 2PZ 0.00163 -0.00149 -0.00046 -0.00051 -0.00859 81 3S 0.00025 0.00021 0.00037 -0.00059 -0.00178 82 3PX -0.00008 0.00000 0.00093 0.00016 -0.00014 83 3PY -0.00025 -0.00108 0.00000 0.00013 0.00073 84 3PZ -0.00021 -0.00064 -0.00050 -0.00005 -0.00420 85 4XX -0.00021 0.00004 -0.00001 0.00010 0.00013 86 4YY 0.00004 -0.00008 0.00003 0.00000 0.00016 87 4ZZ 0.00026 -0.00005 -0.00001 -0.00010 -0.00013 88 4XY -0.00004 0.00000 -0.00006 0.00001 0.00002 89 4XZ 0.00006 0.00001 0.00038 -0.00012 0.00000 90 4YZ -0.00032 0.00020 0.00002 -0.00002 0.00022 91 7 H 1S 0.00623 -0.00179 0.00042 0.00017 0.00552 92 2S 0.00688 -0.00434 0.00031 0.00005 0.00303 93 8 H 1S 0.00003 0.00002 0.00005 -0.00225 0.00044 94 2S -0.00033 0.00090 0.00053 -0.00341 0.00114 95 9 H 1S -0.00039 0.00058 0.00010 0.00067 -0.00091 96 2S -0.00066 0.00055 -0.00030 0.00159 -0.00212 97 10 H 1S -0.00006 -0.00017 0.00022 -0.00003 0.00184 98 2S 0.00051 0.00002 0.00030 0.00004 0.00262 99 11 H 1S 0.00233 0.00096 -0.00680 0.00135 0.00412 100 2S -0.00083 0.00191 -0.00691 0.00245 0.00366 101 12 H 1S 0.00190 0.00116 0.00703 -0.00089 0.00308 102 2S -0.00132 0.00229 0.00672 -0.00175 0.00264 103 13 H 1S -0.00521 -0.00129 0.00847 -0.01174 -0.00602 104 2S -0.00369 -0.00041 0.00805 -0.01094 -0.00493 105 14 H 1S -0.00542 -0.00379 -0.00923 0.01027 -0.00492 106 2S -0.00374 -0.00293 -0.00850 0.01027 -0.00368 107 15 C 1S 0.00025 -0.00113 -0.00004 0.00155 0.00003 108 2S -0.00103 0.00132 0.00040 -0.00369 -0.00064 109 2PX 0.00194 -0.00395 0.00010 0.00562 0.00163 110 2PY 0.00151 -0.00163 0.00071 0.00219 0.00060 111 2PZ -0.00195 0.00334 0.00013 -0.00699 -0.00119 112 3S -0.00251 0.00233 0.00153 -0.00449 0.00120 113 3PX 0.00087 -0.00060 -0.00096 0.00332 0.00162 114 3PY 0.00023 0.00002 -0.00049 0.00173 0.00108 115 3PZ -0.00101 0.00157 0.00041 -0.00322 0.00033 116 4XX -0.00012 0.00018 0.00000 0.00005 -0.00018 117 4YY 0.00030 -0.00025 0.00005 0.00004 0.00012 118 4ZZ -0.00008 0.00008 -0.00008 0.00022 0.00024 119 4XY 0.00010 0.00004 0.00002 -0.00019 0.00006 120 4XZ 0.00015 -0.00045 0.00003 0.00016 -0.00014 121 4YZ -0.00004 -0.00005 -0.00003 0.00020 -0.00005 122 16 O 1S -0.00008 0.00034 -0.00011 -0.00006 0.00013 123 2S 0.00015 -0.00067 0.00023 0.00005 -0.00014 124 2PX 0.00041 0.00167 -0.00036 0.00007 0.00038 125 2PY -0.00056 0.00028 -0.00016 -0.00056 -0.00040 126 2PZ 0.00017 -0.00101 0.00055 -0.00107 0.00079 127 3S 0.00073 -0.00166 0.00055 0.00030 -0.00159 128 3PX 0.00012 0.00143 -0.00016 -0.00029 0.00069 129 3PY -0.00035 0.00008 0.00000 -0.00063 -0.00052 130 3PZ 0.00029 -0.00102 0.00038 -0.00016 0.00075 131 4XX -0.00006 0.00008 0.00000 -0.00022 0.00001 132 4YY 0.00000 0.00005 0.00002 -0.00004 0.00005 133 4ZZ 0.00000 0.00002 -0.00003 0.00017 0.00011 134 4XY -0.00001 0.00010 -0.00004 0.00000 0.00003 135 4XZ 0.00004 -0.00003 0.00005 0.00002 0.00001 136 4YZ -0.00003 -0.00001 0.00003 -0.00010 0.00001 137 17 C 1S 0.00003 -0.00011 -0.00015 0.00039 0.00004 138 2S -0.00040 0.00033 0.00010 -0.00079 -0.00002 139 2PX 0.00046 -0.00035 -0.00023 0.00074 -0.00001 140 2PY -0.00016 -0.00019 -0.00027 0.00068 -0.00035 141 2PZ 0.00018 -0.00027 0.00081 -0.00079 0.00025 142 3S -0.00048 0.00055 0.00010 -0.00115 -0.00009 143 3PX 0.00009 0.00014 0.00005 -0.00019 0.00001 144 3PY 0.00003 -0.00012 0.00025 -0.00001 -0.00026 145 3PZ 0.00012 -0.00028 0.00037 -0.00054 0.00024 146 4XX -0.00002 -0.00007 -0.00004 0.00005 0.00001 147 4YY 0.00003 -0.00002 -0.00003 0.00002 0.00001 148 4ZZ 0.00002 0.00007 0.00007 -0.00004 -0.00003 149 4XY 0.00003 -0.00006 0.00001 0.00001 -0.00001 150 4XZ 0.00000 0.00001 0.00002 -0.00004 0.00000 151 4YZ -0.00003 0.00004 -0.00002 -0.00004 0.00000 152 18 C 1S -0.00006 0.00030 0.00003 -0.00011 0.00002 153 2S 0.00013 -0.00025 -0.00029 0.00049 0.00056 154 2PX 0.00019 -0.00009 0.00067 -0.00029 -0.00052 155 2PY -0.00199 0.00154 -0.00138 0.00024 -0.00022 156 2PZ -0.00049 0.00025 -0.00049 0.00004 0.00076 157 3S 0.00113 -0.00231 -0.00141 0.00085 -0.00095 158 3PX 0.00048 -0.00021 0.00122 -0.00041 -0.00097 159 3PY -0.00169 0.00147 -0.00141 0.00061 0.00042 160 3PZ -0.00013 -0.00034 -0.00060 0.00001 -0.00055 161 4XX -0.00003 0.00008 0.00001 -0.00003 0.00008 162 4YY 0.00001 -0.00002 0.00003 -0.00005 0.00008 163 4ZZ -0.00002 -0.00005 -0.00003 0.00007 -0.00025 164 4XY -0.00006 0.00010 0.00000 -0.00016 -0.00015 165 4XZ -0.00006 0.00004 -0.00001 -0.00005 0.00018 166 4YZ 0.00004 -0.00008 -0.00002 0.00019 0.00011 167 19 H 1S -0.00009 0.00017 0.00055 -0.00060 0.00000 168 2S 0.00014 0.00023 0.00042 0.00008 -0.00018 169 20 H 1S 0.00002 -0.00027 -0.00026 0.00040 0.00002 170 2S 0.00015 -0.00071 -0.00033 0.00090 0.00011 171 21 O 1S -0.00006 -0.00009 0.00015 -0.00003 -0.00019 172 2S -0.00001 0.00011 -0.00039 0.00008 0.00022 173 2PX 0.00118 -0.00060 0.00054 0.00051 -0.00070 174 2PY 0.00062 -0.00073 -0.00015 0.00026 -0.00001 175 2PZ -0.00082 -0.00058 -0.00119 0.00039 0.00032 176 3S 0.00016 0.00036 -0.00035 0.00008 0.00158 177 3PX 0.00086 -0.00060 0.00027 0.00043 -0.00076 178 3PY 0.00053 -0.00064 -0.00001 0.00015 -0.00024 179 3PZ -0.00052 -0.00044 -0.00087 0.00040 0.00019 180 4XX -0.00005 0.00000 -0.00008 0.00004 -0.00002 181 4YY -0.00002 0.00002 -0.00001 -0.00003 -0.00005 182 4ZZ 0.00000 0.00000 0.00002 -0.00003 -0.00011 183 4XY 0.00000 -0.00001 0.00002 -0.00002 0.00006 184 4XZ 0.00001 0.00001 -0.00002 -0.00001 -0.00001 185 4YZ 0.00006 -0.00001 0.00006 0.00002 0.00000 186 22 H 1S -0.00025 0.00013 -0.00016 -0.00018 -0.00108 187 2S -0.00023 0.00016 0.00018 -0.00096 -0.00207 188 23 H 1S -0.00001 -0.00062 -0.00025 0.00241 0.00089 189 2S -0.00003 -0.00030 -0.00062 0.00308 0.00169 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.05380 0.30601 63 2PX -0.00053 -0.00079 0.41276 64 2PY -0.00222 0.00187 0.00171 0.38131 65 2PZ -0.00315 0.00328 -0.00170 0.00899 0.38501 66 3S -0.18744 0.28605 0.00722 -0.00474 -0.03195 67 3PX -0.00179 0.00202 0.18594 0.00107 0.00058 68 3PY 0.00057 0.00364 -0.00089 0.17519 0.00425 69 3PZ 0.00137 0.00353 0.00235 0.00504 0.18468 70 4XX -0.01814 0.00083 0.00297 0.01098 0.01520 71 4YY -0.01548 -0.00521 -0.00014 -0.01559 -0.00009 72 4ZZ -0.01597 -0.00412 -0.00289 0.00820 -0.01088 73 4XY -0.00009 0.00007 0.01564 0.00040 -0.00017 74 4XZ 0.00030 -0.00080 0.01919 -0.00008 -0.00266 75 4YZ -0.00174 0.00351 -0.00024 0.00150 0.01115 76 6 C 1S 0.01012 -0.01894 0.00253 -0.01807 0.05794 77 2S -0.01683 0.02795 -0.00635 0.03919 -0.12441 78 2PX -0.00441 0.00991 0.00828 0.00896 -0.02023 79 2PY 0.02244 -0.04262 0.00569 -0.02615 0.10192 80 2PZ -0.05650 0.11405 -0.01907 0.10247 -0.28238 81 3S -0.00153 0.00834 0.00512 0.02465 -0.10026 82 3PX -0.00096 0.00149 0.01575 0.00433 -0.00519 83 3PY 0.00992 -0.01700 -0.00181 -0.01204 0.02276 84 3PZ -0.01140 0.03226 -0.01395 0.05589 -0.12381 85 4XX 0.00217 -0.00521 0.00161 -0.00080 0.00813 86 4YY 0.00162 -0.00335 0.00026 -0.00794 0.00261 87 4ZZ -0.00584 0.01041 -0.00163 0.00795 -0.00376 88 4XY 0.00023 -0.00056 -0.00121 0.00036 0.00089 89 4XZ -0.00064 0.00119 0.01120 0.00055 -0.00120 90 4YZ 0.00324 -0.00626 0.00071 0.00528 0.00933 91 7 H 1S -0.00704 0.01404 -0.00054 -0.03512 -0.00453 92 2S -0.00832 0.01802 -0.00080 -0.05860 -0.02083 93 8 H 1S -0.00050 0.00020 0.00052 -0.00082 -0.00093 94 2S 0.00036 -0.00330 0.00450 0.00097 0.01009 95 9 H 1S -0.00260 0.00726 -0.00099 0.00568 -0.01912 96 2S -0.00310 0.01101 -0.01244 0.01171 -0.04005 97 10 H 1S 0.00909 -0.01899 0.00246 -0.02699 0.02324 98 2S 0.00932 -0.01884 0.00450 -0.05315 0.04899 99 11 H 1S -0.05379 0.10515 -0.21295 0.09000 0.13565 100 2S -0.00796 0.02497 -0.18948 0.07454 0.12231 101 12 H 1S -0.05362 0.10274 0.22728 0.09232 0.10896 102 2S -0.00534 0.01863 0.19536 0.07466 0.09662 103 13 H 1S 0.00759 -0.01870 0.01963 0.02873 -0.01316 104 2S 0.00901 -0.01931 0.03851 0.05197 -0.01486 105 14 H 1S 0.00908 -0.02193 -0.01957 0.02899 -0.00458 106 2S 0.01100 -0.02278 -0.03716 0.05134 -0.00348 107 15 C 1S -0.00254 0.00516 -0.00064 -0.00226 -0.00841 108 2S 0.00511 -0.00791 0.00110 0.00497 0.01279 109 2PX -0.00529 0.00885 -0.00324 -0.01220 -0.01226 110 2PY 0.00294 -0.00333 -0.00437 -0.00713 0.01374 111 2PZ 0.00464 -0.00797 0.00132 0.00987 0.01074 112 3S 0.01060 -0.02800 0.01367 0.00771 0.07532 113 3PX -0.00088 0.00071 -0.00976 -0.01479 -0.00180 114 3PY 0.00138 -0.00295 -0.01170 -0.00239 0.01711 115 3PZ 0.00265 -0.00990 0.00498 -0.00086 0.02151 116 4XX -0.00001 0.00018 -0.00051 0.00120 -0.00062 117 4YY -0.00008 0.00016 -0.00039 -0.00175 0.00114 118 4ZZ -0.00039 0.00068 0.00089 0.00040 -0.00081 119 4XY -0.00011 0.00029 0.00045 -0.00058 -0.00039 120 4XZ -0.00041 0.00083 -0.00047 -0.00101 -0.00100 121 4YZ 0.00004 -0.00051 -0.00031 -0.00080 0.00097 122 16 O 1S 0.00050 -0.00106 0.00045 -0.00007 0.00155 123 2S -0.00045 0.00165 -0.00026 -0.00151 -0.00181 124 2PX 0.00323 -0.00575 0.00129 -0.00213 0.00837 125 2PY -0.00002 -0.00013 -0.00391 0.00488 -0.00491 126 2PZ -0.00297 0.00629 0.00738 -0.00101 0.00101 127 3S -0.00525 0.00947 -0.00522 0.00707 -0.02016 128 3PX 0.00338 -0.00719 0.00246 -0.00425 0.01229 129 3PY -0.00097 0.00043 -0.00450 0.00432 -0.00614 130 3PZ -0.00313 0.00533 0.00681 -0.00244 0.00043 131 4XX 0.00037 -0.00011 0.00076 -0.00031 0.00054 132 4YY 0.00025 -0.00027 -0.00011 -0.00063 0.00053 133 4ZZ 0.00034 -0.00018 0.00017 -0.00072 0.00035 134 4XY 0.00008 -0.00012 0.00019 0.00016 0.00024 135 4XZ -0.00001 -0.00004 -0.00022 -0.00024 0.00001 136 4YZ -0.00017 0.00013 -0.00002 -0.00009 -0.00015 137 17 C 1S -0.00064 0.00116 0.00367 -0.00058 0.00152 138 2S 0.00102 -0.00334 -0.00931 0.00137 -0.00372 139 2PX -0.00115 0.00363 0.00728 -0.00246 0.00524 140 2PY -0.00043 -0.00062 -0.00353 0.00084 -0.00544 141 2PZ 0.00374 -0.00583 -0.01952 -0.00419 -0.00576 142 3S 0.00330 -0.00304 -0.01430 0.00402 -0.00881 143 3PX 0.00008 -0.00184 -0.00641 0.00252 0.00192 144 3PY -0.00148 0.00202 0.00332 0.00147 -0.00475 145 3PZ 0.00235 -0.00369 -0.01755 -0.00407 -0.00656 146 4XX -0.00041 0.00011 0.00095 -0.00068 0.00045 147 4YY -0.00015 0.00022 0.00034 -0.00006 -0.00025 148 4ZZ 0.00019 -0.00017 -0.00054 0.00029 -0.00039 149 4XY -0.00011 0.00062 0.00002 0.00012 -0.00032 150 4XZ 0.00013 -0.00016 -0.00065 0.00007 0.00009 151 4YZ 0.00022 -0.00049 -0.00039 -0.00011 0.00008 152 18 C 1S -0.00252 0.00418 0.00564 0.00049 -0.00706 153 2S 0.00448 -0.01310 -0.01410 -0.00286 0.02462 154 2PX -0.00659 0.01391 0.01379 0.00060 -0.03287 155 2PY 0.00022 -0.00381 -0.00828 0.00486 0.00019 156 2PZ 0.00917 -0.02287 -0.01354 -0.00695 0.03368 157 3S 0.00941 -0.00792 -0.03810 0.00497 0.00343 158 3PX -0.00456 0.01118 0.02610 -0.00610 -0.03773 159 3PY 0.00156 -0.00726 -0.01738 0.00227 0.02394 160 3PZ 0.00822 -0.00765 -0.01312 -0.00355 0.00082 161 4XX 0.00029 -0.00099 0.00000 -0.00016 0.00318 162 4YY 0.00036 -0.00104 -0.00056 -0.00135 0.00310 163 4ZZ -0.00178 0.00299 0.00150 0.00182 -0.00938 164 4XY -0.00018 0.00057 0.00014 0.00097 -0.00220 165 4XZ 0.00067 -0.00157 -0.00056 -0.00150 0.00523 166 4YZ 0.00021 -0.00060 -0.00067 0.00010 0.00061 167 19 H 1S 0.00272 -0.00430 -0.00928 0.00113 -0.00209 168 2S 0.00033 -0.00012 0.00784 0.00088 0.00570 169 20 H 1S -0.00121 0.00160 0.00483 -0.00151 0.00278 170 2S -0.00200 0.00331 0.01081 -0.00550 0.00284 171 21 O 1S -0.00080 0.00139 0.00323 0.00141 -0.00342 172 2S 0.00235 -0.00287 -0.00723 -0.00425 0.00369 173 2PX -0.00476 0.01635 0.01332 0.00541 -0.01497 174 2PY 0.00076 0.00278 -0.00521 -0.00520 -0.00420 175 2PZ 0.00313 -0.01359 -0.02158 -0.00595 -0.00499 176 3S 0.00078 -0.00734 -0.01562 -0.00270 0.03213 177 3PX -0.00182 0.01117 0.00751 0.00185 -0.01572 178 3PY 0.00015 0.00354 0.00122 -0.00366 -0.00976 179 3PZ 0.00135 -0.00825 -0.01346 -0.00503 -0.00630 180 4XX 0.00034 -0.00064 -0.00069 -0.00067 0.00005 181 4YY 0.00021 -0.00013 -0.00032 -0.00041 -0.00077 182 4ZZ -0.00007 0.00099 0.00103 0.00009 -0.00314 183 4XY 0.00015 -0.00074 -0.00038 -0.00052 0.00116 184 4XZ 0.00016 -0.00003 -0.00120 -0.00018 -0.00013 185 4YZ -0.00019 0.00071 0.00138 0.00037 0.00027 186 22 H 1S -0.00605 0.01228 0.00315 0.00864 -0.03154 187 2S -0.00814 0.02021 0.01081 0.01128 -0.06315 188 23 H 1S -0.00103 0.00055 0.00092 -0.00126 -0.00031 189 2S -0.00251 0.00183 -0.00305 -0.00292 -0.00208 66 67 68 69 70 66 3S 0.30553 67 3PX 0.00641 0.08489 68 3PY -0.00287 0.00019 0.08707 69 3PZ -0.01988 0.00266 0.00457 0.09965 70 4XX 0.00074 0.00137 0.00469 0.00708 0.00112 71 4YY -0.00444 -0.00009 -0.00627 -0.00038 -0.00039 72 4ZZ -0.00219 -0.00128 0.00327 -0.00453 -0.00008 73 4XY 0.00055 0.00708 0.00008 -0.00001 0.00012 74 4XZ -0.00067 0.00842 -0.00039 -0.00130 0.00008 75 4YZ 0.00290 0.00002 0.00109 0.00560 0.00052 76 6 C 1S 0.01394 -0.00003 -0.00620 0.00651 0.00211 77 2S 0.00921 -0.00116 0.01202 -0.03462 -0.00482 78 2PX 0.01700 0.00664 0.01037 0.00024 -0.00184 79 2PY -0.07641 0.00185 0.00042 0.04351 0.00119 80 2PZ 0.13174 -0.01067 0.04929 -0.14952 -0.00734 81 3S -0.02293 0.00490 0.01334 0.00039 -0.00480 82 3PX 0.00298 0.00781 0.00457 0.00196 -0.00056 83 3PY -0.01732 -0.00114 -0.00612 -0.00289 -0.00004 84 3PZ 0.03954 -0.00760 0.02474 -0.06953 -0.00297 85 4XX -0.00479 0.00075 -0.00152 0.00315 0.00042 86 4YY -0.00624 0.00001 -0.00293 0.00193 -0.00025 87 4ZZ 0.01306 -0.00067 0.00418 -0.00290 0.00015 88 4XY -0.00059 -0.00089 -0.00010 0.00003 0.00008 89 4XZ 0.00182 0.00532 0.00031 -0.00060 0.00008 90 4YZ -0.00695 0.00035 0.00230 0.00509 0.00047 91 7 H 1S 0.04544 -0.00092 -0.03581 -0.00186 -0.00063 92 2S 0.04395 -0.00110 -0.04595 -0.00676 -0.00190 93 8 H 1S 0.00353 0.00005 -0.00209 -0.00133 0.00013 94 2S -0.00191 0.00190 -0.00099 0.00536 0.00067 95 9 H 1S 0.01578 0.00585 0.00705 -0.01689 -0.00031 96 2S 0.01986 -0.00003 0.01064 -0.02657 -0.00121 97 10 H 1S -0.05105 0.00103 -0.00612 0.01940 -0.00157 98 2S -0.04958 0.00109 -0.01689 0.02846 -0.00084 99 11 H 1S 0.08381 -0.09420 0.04360 0.06516 0.00671 100 2S 0.00629 -0.08413 0.03492 0.05812 0.00551 101 12 H 1S 0.09099 0.10329 0.04143 0.05395 0.00913 102 2S 0.00720 0.08624 0.02891 0.04090 0.00778 103 13 H 1S -0.02321 0.00925 0.01579 -0.01222 -0.00028 104 2S -0.02112 0.01705 0.02203 -0.01043 0.00098 105 14 H 1S -0.03357 -0.01021 0.01687 -0.00680 -0.00017 106 2S -0.03143 -0.01689 0.02326 -0.00102 0.00084 107 15 C 1S 0.01211 -0.00064 0.00023 -0.00436 -0.00040 108 2S -0.02537 -0.00236 0.00148 0.00708 0.00088 109 2PX 0.03596 -0.00085 -0.00801 -0.01059 -0.00102 110 2PY -0.02520 0.00024 -0.00449 0.01296 0.00032 111 2PZ -0.02211 -0.00395 0.01030 0.00345 0.00080 112 3S -0.06837 0.00217 0.00422 0.03899 0.00331 113 3PX 0.00768 -0.00456 -0.00924 -0.00106 -0.00055 114 3PY -0.01690 -0.00526 0.00242 0.00940 0.00029 115 3PZ -0.01555 0.00104 0.00144 0.00964 0.00093 116 4XX 0.00087 -0.00049 0.00086 -0.00143 -0.00002 117 4YY 0.00021 0.00004 -0.00179 0.00120 0.00003 118 4ZZ 0.00134 0.00056 0.00069 -0.00027 -0.00003 119 4XY 0.00073 0.00003 -0.00055 -0.00061 0.00001 120 4XZ 0.00303 -0.00007 -0.00053 -0.00098 -0.00007 121 4YZ -0.00134 0.00017 -0.00055 0.00117 0.00000 122 16 O 1S -0.00237 -0.00065 0.00036 0.00204 0.00012 123 2S 0.00619 0.00232 -0.00186 -0.00469 -0.00040 124 2PX -0.02780 0.00097 -0.00900 0.00508 0.00037 125 2PY 0.00449 -0.01057 0.00443 -0.01503 -0.00005 126 2PZ 0.00665 0.00939 0.00999 0.01364 0.00004 127 3S 0.01569 0.00199 0.00168 -0.01649 -0.00096 128 3PX -0.02332 0.00047 -0.00919 0.00463 0.00054 129 3PY 0.00470 -0.00835 0.00266 -0.01313 -0.00008 130 3PZ 0.00769 0.00723 0.00575 0.00910 -0.00006 131 4XX -0.00028 0.00015 -0.00008 0.00017 0.00002 132 4YY 0.00030 -0.00043 -0.00036 -0.00033 0.00001 133 4ZZ -0.00070 0.00013 -0.00037 0.00081 0.00000 134 4XY -0.00041 0.00019 -0.00025 0.00015 0.00001 135 4XZ 0.00000 -0.00011 -0.00041 -0.00011 0.00000 136 4YZ 0.00011 0.00018 0.00027 0.00020 0.00001 137 17 C 1S 0.00170 0.00193 0.00077 0.00098 -0.00017 138 2S 0.00159 -0.00336 -0.00100 -0.00473 -0.00004 139 2PX -0.00303 0.00263 -0.00069 0.00593 -0.00015 140 2PY 0.01255 0.00064 -0.00264 -0.00783 -0.00029 141 2PZ -0.02459 -0.00959 -0.00624 0.00034 0.00042 142 3S 0.00277 -0.00664 0.00137 -0.00689 -0.00024 143 3PX -0.00635 -0.00289 0.00145 0.00428 -0.00006 144 3PY 0.00634 0.00019 -0.00116 -0.00871 -0.00010 145 3PZ -0.00635 -0.00769 -0.00490 -0.00731 -0.00006 146 4XX 0.00189 0.00058 -0.00053 -0.00108 0.00002 147 4YY -0.00038 0.00013 -0.00026 -0.00071 -0.00002 148 4ZZ -0.00168 -0.00036 0.00062 0.00193 0.00000 149 4XY -0.00030 -0.00023 0.00115 0.00124 -0.00006 150 4XZ 0.00071 -0.00018 0.00028 0.00028 -0.00001 151 4YZ -0.00090 -0.00072 -0.00105 -0.00234 0.00004 152 18 C 1S 0.00445 0.00604 0.00022 -0.00564 -0.00053 153 2S -0.01029 -0.00661 -0.00457 0.01451 0.00085 154 2PX 0.02582 0.00754 0.00469 -0.02604 -0.00028 155 2PY 0.01598 -0.00785 0.00631 -0.01044 -0.00025 156 2PZ -0.04224 0.00413 -0.01280 0.04168 0.00052 157 3S 0.00633 -0.01685 -0.00970 -0.00182 0.00051 158 3PX 0.00978 0.01165 0.00144 -0.01279 -0.00131 159 3PY -0.01162 -0.01117 0.00520 0.00755 0.00066 160 3PZ -0.01093 -0.00197 -0.00668 0.00531 -0.00026 161 4XX -0.00147 0.00071 0.00059 0.00499 0.00007 162 4YY -0.00392 -0.00051 -0.00061 0.00147 0.00006 163 4ZZ 0.00587 0.00011 0.00040 -0.00791 -0.00023 164 4XY -0.00044 -0.00018 0.00049 -0.00130 0.00003 165 4XZ -0.00037 -0.00013 -0.00120 0.00015 0.00024 166 4YZ -0.00161 0.00006 -0.00046 0.00087 -0.00001 167 19 H 1S -0.01649 -0.00456 -0.00084 0.00553 0.00036 168 2S -0.01824 0.00275 0.00191 0.01795 0.00049 169 20 H 1S 0.00667 0.00259 -0.00142 -0.00264 -0.00005 170 2S 0.01125 0.00551 -0.00419 -0.00700 0.00001 171 21 O 1S 0.00969 0.00211 0.00153 -0.00243 -0.00020 172 2S -0.01957 -0.00501 -0.00341 0.00454 0.00030 173 2PX -0.00142 0.00321 0.01695 0.02303 -0.00163 174 2PY -0.03633 -0.01461 -0.00682 -0.01199 0.00000 175 2PZ 0.00341 -0.01368 -0.03235 -0.06818 0.00069 176 3S -0.03681 -0.00943 -0.00212 0.01999 0.00134 177 3PX -0.00378 0.00197 0.01119 0.01715 -0.00135 178 3PY -0.02135 -0.00792 -0.00535 -0.01245 -0.00021 179 3PZ 0.00374 -0.00927 -0.02284 -0.05030 0.00043 180 4XX -0.00052 -0.00032 -0.00076 -0.00045 -0.00001 181 4YY 0.00197 0.00048 0.00020 0.00040 -0.00008 182 4ZZ 0.00101 0.00013 0.00011 -0.00203 -0.00009 183 4XY 0.00013 0.00021 -0.00086 -0.00019 0.00009 184 4XZ -0.00012 -0.00067 0.00042 0.00048 -0.00002 185 4YZ 0.00008 0.00075 0.00133 0.00262 -0.00003 186 22 H 1S 0.03362 -0.00589 0.00718 -0.03760 -0.00053 187 2S 0.04506 -0.00114 0.00787 -0.05669 -0.00157 188 23 H 1S 0.00605 0.00231 -0.00203 0.00205 -0.00011 189 2S 0.01342 0.00219 0.00022 0.00177 -0.00042 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00030 0.00093 73 4XY -0.00003 -0.00010 0.00093 74 4XZ -0.00002 -0.00007 0.00071 0.00129 75 4YZ -0.00023 -0.00035 -0.00001 -0.00011 0.00085 76 6 C 1S 0.00099 -0.00507 0.00024 -0.00057 0.00352 77 2S -0.00256 0.00991 -0.00037 0.00111 -0.00668 78 2PX -0.00041 0.00189 0.00143 -0.01081 -0.00074 79 2PY 0.00939 -0.00725 -0.00041 -0.00071 -0.00495 80 2PZ -0.00377 0.00546 -0.00074 0.00131 -0.00862 81 3S -0.00180 0.00954 0.00008 0.00111 -0.00490 82 3PX -0.00012 0.00057 0.00156 -0.00378 -0.00008 83 3PY 0.00368 -0.00264 -0.00029 -0.00018 -0.00346 84 3PZ -0.00170 0.00262 -0.00068 0.00061 -0.00433 85 4XX -0.00022 -0.00009 0.00008 0.00008 0.00036 86 4YY 0.00082 -0.00042 -0.00004 0.00002 -0.00041 87 4ZZ -0.00048 0.00005 -0.00003 -0.00016 0.00022 88 4XY -0.00006 -0.00004 -0.00004 0.00033 0.00004 89 4XZ 0.00002 -0.00011 0.00040 0.00084 0.00002 90 4YZ -0.00017 0.00003 0.00003 -0.00003 0.00026 91 7 H 1S -0.00006 -0.00017 -0.00022 -0.00003 -0.00184 92 2S 0.00051 0.00002 -0.00030 0.00004 -0.00262 93 8 H 1S -0.00039 0.00058 -0.00010 0.00067 0.00091 94 2S -0.00066 0.00055 0.00030 0.00159 0.00212 95 9 H 1S 0.00003 0.00002 -0.00005 -0.00225 -0.00044 96 2S -0.00033 0.00090 -0.00053 -0.00341 -0.00114 97 10 H 1S 0.00623 -0.00180 -0.00041 0.00017 -0.00552 98 2S 0.00688 -0.00434 -0.00031 0.00005 -0.00303 99 11 H 1S -0.00520 -0.00129 -0.00847 -0.01174 0.00602 100 2S -0.00369 -0.00040 -0.00805 -0.01094 0.00493 101 12 H 1S -0.00542 -0.00379 0.00923 0.01027 0.00492 102 2S -0.00374 -0.00293 0.00850 0.01027 0.00368 103 13 H 1S 0.00232 0.00096 0.00680 0.00135 -0.00412 104 2S -0.00083 0.00191 0.00691 0.00245 -0.00366 105 14 H 1S 0.00190 0.00116 -0.00703 -0.00089 -0.00308 106 2S -0.00132 0.00229 -0.00672 -0.00175 -0.00264 107 15 C 1S -0.00006 0.00030 -0.00003 -0.00011 -0.00002 108 2S 0.00013 -0.00025 0.00029 0.00049 -0.00056 109 2PX 0.00019 -0.00009 -0.00067 -0.00029 0.00052 110 2PY 0.00199 -0.00154 -0.00138 -0.00024 -0.00022 111 2PZ -0.00049 0.00025 0.00049 0.00004 -0.00076 112 3S 0.00113 -0.00231 0.00141 0.00085 0.00095 113 3PX 0.00048 -0.00021 -0.00122 -0.00041 0.00097 114 3PY 0.00169 -0.00147 -0.00141 -0.00061 0.00042 115 3PZ -0.00013 -0.00034 0.00060 0.00001 0.00055 116 4XX -0.00003 0.00008 -0.00001 -0.00003 -0.00008 117 4YY 0.00001 -0.00002 -0.00003 -0.00005 -0.00008 118 4ZZ -0.00002 -0.00005 0.00003 0.00007 0.00025 119 4XY 0.00006 -0.00010 0.00000 0.00016 -0.00015 120 4XZ -0.00006 0.00004 0.00001 -0.00005 -0.00018 121 4YZ -0.00004 0.00008 -0.00002 -0.00019 0.00011 122 16 O 1S -0.00006 -0.00009 -0.00015 -0.00003 0.00019 123 2S -0.00001 0.00011 0.00039 0.00008 -0.00022 124 2PX 0.00118 -0.00060 -0.00054 0.00051 0.00070 125 2PY -0.00062 0.00073 -0.00015 -0.00026 -0.00001 126 2PZ -0.00082 -0.00058 0.00118 0.00039 -0.00032 127 3S 0.00016 0.00036 0.00035 0.00008 -0.00158 128 3PX 0.00086 -0.00060 -0.00027 0.00043 0.00076 129 3PY -0.00053 0.00064 -0.00001 -0.00015 -0.00024 130 3PZ -0.00052 -0.00044 0.00087 0.00040 -0.00019 131 4XX -0.00005 0.00000 0.00008 0.00004 0.00002 132 4YY -0.00002 0.00002 0.00001 -0.00003 0.00005 133 4ZZ 0.00000 0.00000 -0.00002 -0.00003 0.00011 134 4XY 0.00000 0.00001 0.00002 0.00002 0.00006 135 4XZ 0.00001 0.00001 0.00002 -0.00001 0.00001 136 4YZ -0.00006 0.00001 0.00006 -0.00002 0.00000 137 17 C 1S 0.00003 -0.00011 0.00015 0.00039 -0.00004 138 2S -0.00040 0.00033 -0.00010 -0.00079 0.00002 139 2PX 0.00046 -0.00035 0.00023 0.00074 0.00001 140 2PY 0.00016 0.00019 -0.00027 -0.00068 -0.00035 141 2PZ 0.00018 -0.00027 -0.00081 -0.00079 -0.00025 142 3S -0.00048 0.00055 -0.00010 -0.00115 0.00009 143 3PX 0.00009 0.00014 -0.00005 -0.00019 -0.00001 144 3PY -0.00003 0.00012 0.00025 0.00001 -0.00026 145 3PZ 0.00012 -0.00028 -0.00037 -0.00054 -0.00023 146 4XX -0.00002 -0.00007 0.00004 0.00005 -0.00001 147 4YY 0.00003 -0.00002 0.00003 0.00002 -0.00001 148 4ZZ 0.00002 0.00007 -0.00007 -0.00004 0.00003 149 4XY -0.00003 0.00006 0.00001 -0.00001 -0.00001 150 4XZ 0.00000 0.00001 -0.00002 -0.00004 0.00000 151 4YZ 0.00003 -0.00004 -0.00002 0.00004 0.00000 152 18 C 1S 0.00025 -0.00113 0.00004 0.00155 -0.00003 153 2S -0.00103 0.00132 -0.00040 -0.00369 0.00064 154 2PX 0.00194 -0.00395 -0.00010 0.00562 -0.00163 155 2PY -0.00151 0.00163 0.00071 -0.00218 0.00060 156 2PZ -0.00195 0.00334 -0.00013 -0.00699 0.00119 157 3S -0.00251 0.00233 -0.00153 -0.00449 -0.00120 158 3PX 0.00087 -0.00060 0.00096 0.00332 -0.00162 159 3PY -0.00023 -0.00002 -0.00049 -0.00173 0.00108 160 3PZ -0.00101 0.00157 -0.00041 -0.00322 -0.00033 161 4XX -0.00012 0.00018 0.00000 0.00005 0.00018 162 4YY 0.00030 -0.00025 -0.00005 0.00004 -0.00012 163 4ZZ -0.00008 0.00008 0.00008 0.00022 -0.00024 164 4XY -0.00010 -0.00004 0.00002 0.00019 0.00006 165 4XZ 0.00015 -0.00045 -0.00003 0.00016 0.00014 166 4YZ 0.00004 0.00005 -0.00003 -0.00020 -0.00005 167 19 H 1S -0.00009 0.00017 -0.00055 -0.00060 0.00000 168 2S 0.00014 0.00023 -0.00042 0.00008 0.00018 169 20 H 1S 0.00002 -0.00027 0.00026 0.00040 -0.00002 170 2S 0.00015 -0.00071 0.00033 0.00090 -0.00011 171 21 O 1S -0.00008 0.00034 0.00011 -0.00006 -0.00013 172 2S 0.00015 -0.00067 -0.00023 0.00005 0.00014 173 2PX 0.00041 0.00167 0.00036 0.00007 -0.00038 174 2PY 0.00056 -0.00028 -0.00016 0.00056 -0.00039 175 2PZ 0.00017 -0.00101 -0.00055 -0.00108 -0.00079 176 3S 0.00073 -0.00166 -0.00055 0.00030 0.00159 177 3PX 0.00012 0.00143 0.00016 -0.00029 -0.00069 178 3PY 0.00035 -0.00008 0.00000 0.00063 -0.00052 179 3PZ 0.00029 -0.00102 -0.00037 -0.00016 -0.00075 180 4XX -0.00006 0.00008 0.00000 -0.00022 -0.00001 181 4YY 0.00000 0.00005 -0.00002 -0.00004 -0.00005 182 4ZZ 0.00000 0.00002 0.00003 0.00017 -0.00011 183 4XY 0.00001 -0.00010 -0.00004 0.00000 0.00003 184 4XZ 0.00004 -0.00003 -0.00005 0.00002 -0.00001 185 4YZ 0.00003 0.00001 0.00003 0.00010 0.00001 186 22 H 1S -0.00001 -0.00062 0.00025 0.00241 -0.00089 187 2S -0.00003 -0.00030 0.00062 0.00308 -0.00170 188 23 H 1S -0.00025 0.00013 0.00016 -0.00018 0.00108 189 2S -0.00023 0.00016 -0.00018 -0.00096 0.00207 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.05098 0.30960 78 2PX -0.00174 0.00239 0.38957 79 2PY -0.00479 0.00152 -0.00080 0.41079 80 2PZ 0.00054 0.00558 0.00211 -0.00222 0.38511 81 3S -0.22033 0.29754 0.02916 -0.00406 -0.03914 82 3PX -0.00086 -0.00286 0.15943 -0.00331 -0.00384 83 3PY 0.02008 -0.00341 -0.01139 0.15884 0.02146 84 3PZ 0.00295 -0.00338 -0.01468 -0.00041 0.17056 85 4XX -0.01384 -0.00697 -0.00128 -0.00956 -0.00981 86 4YY -0.01739 0.00095 -0.00098 0.02307 0.00003 87 4ZZ -0.01367 -0.00693 0.00188 -0.00955 0.00992 88 4XY 0.00011 -0.00017 -0.01160 -0.00132 -0.00047 89 4XZ -0.00002 0.00014 -0.01385 -0.00038 0.00122 90 4YZ -0.00001 -0.00023 -0.00075 -0.00172 -0.01103 91 7 H 1S -0.00260 0.00915 0.00055 -0.00785 0.00096 92 2S -0.00319 0.01547 0.00350 -0.02259 0.00718 93 8 H 1S -0.00742 0.01687 -0.03257 -0.01824 -0.01785 94 2S -0.01145 0.02095 -0.06225 -0.03192 -0.03803 95 9 H 1S 0.01153 -0.02361 0.04766 -0.00026 0.02429 96 2S 0.01520 -0.02315 0.08511 -0.00754 0.04796 97 10 H 1S -0.05609 0.10545 -0.00615 0.27038 -0.00555 98 2S -0.01377 0.02461 -0.01040 0.24019 -0.01036 99 11 H 1S 0.00783 -0.02083 0.01373 0.00095 -0.03019 100 2S 0.01102 -0.02468 0.03173 0.00315 -0.05946 101 12 H 1S 0.00688 -0.01982 -0.01691 0.00046 -0.02876 102 2S 0.01273 -0.02776 -0.05545 0.00577 -0.05088 103 13 H 1S -0.00287 0.01063 -0.00148 -0.00840 0.01856 104 2S -0.00446 0.01308 -0.00368 -0.01818 0.02416 105 14 H 1S -0.00239 0.00976 0.00444 -0.00824 0.01573 106 2S -0.00391 0.01186 0.01815 -0.01599 0.02061 107 15 C 1S -0.00238 0.00631 0.00740 -0.01000 -0.00175 108 2S 0.00640 -0.01146 -0.02171 0.01951 0.01102 109 2PX -0.00199 0.00994 0.00635 -0.00660 -0.00418 110 2PY 0.01028 -0.02747 -0.03215 0.03840 0.02274 111 2PZ 0.00352 -0.01014 -0.01750 0.00662 0.00637 112 3S -0.00410 -0.02631 -0.02824 0.08007 -0.03237 113 3PX -0.00008 0.00476 0.00217 -0.00339 -0.00960 114 3PY 0.00453 -0.01911 -0.02205 0.04770 0.00646 115 3PZ -0.00269 -0.00684 -0.00803 0.00447 -0.01929 116 4XX -0.00029 0.00023 0.00062 -0.00026 0.00036 117 4YY -0.00040 0.00039 0.00089 -0.00089 -0.00093 118 4ZZ -0.00016 0.00041 -0.00006 -0.00015 -0.00068 119 4XY 0.00091 -0.00179 -0.00519 0.00368 0.00337 120 4XZ -0.00020 0.00108 0.00088 -0.00074 0.00019 121 4YZ -0.00101 0.00190 0.00521 -0.00246 -0.00303 122 16 O 1S -0.00022 -0.00072 -0.00073 0.00064 -0.00149 123 2S -0.00067 0.00267 0.00540 -0.00318 -0.00101 124 2PX 0.00124 -0.00966 -0.01137 0.00835 0.00300 125 2PY -0.00126 0.00628 0.00716 -0.00979 -0.00509 126 2PZ 0.00288 -0.00309 -0.00683 0.00819 0.00371 127 3S 0.00556 -0.00209 -0.00444 -0.00245 0.02787 128 3PX -0.00001 -0.00789 -0.01032 0.00860 -0.00452 129 3PY -0.00022 0.00469 0.00193 -0.00992 -0.00076 130 3PZ 0.00202 -0.00095 -0.00365 0.00675 0.00221 131 4XX 0.00006 -0.00003 -0.00011 -0.00047 -0.00057 132 4YY -0.00039 0.00048 0.00091 -0.00040 -0.00150 133 4ZZ -0.00063 0.00064 0.00220 -0.00101 -0.00190 134 4XY -0.00037 0.00034 0.00084 -0.00087 -0.00090 135 4XZ -0.00008 0.00016 0.00018 -0.00024 -0.00024 136 4YZ -0.00009 0.00037 0.00078 -0.00053 -0.00051 137 17 C 1S 0.00100 -0.00200 -0.00441 0.00068 0.00208 138 2S -0.00220 0.00671 0.01217 -0.00319 -0.00576 139 2PX 0.00276 -0.00750 -0.01166 0.00240 0.00719 140 2PY -0.00134 0.00425 0.01306 0.00410 0.00098 141 2PZ 0.00173 -0.00540 -0.01089 0.00328 0.00648 142 3S -0.00413 0.00690 0.02200 -0.00688 -0.00332 143 3PX 0.00130 -0.00117 -0.00256 0.00045 0.00260 144 3PY -0.00028 0.00053 0.00757 -0.00037 0.00310 145 3PZ 0.00346 -0.00714 -0.01865 0.00518 0.01016 146 4XX 0.00092 -0.00128 -0.00319 0.00065 0.00112 147 4YY 0.00025 -0.00027 0.00019 0.00018 0.00031 148 4ZZ -0.00081 0.00119 0.00250 -0.00090 -0.00087 149 4XY -0.00057 0.00104 0.00284 -0.00085 -0.00068 150 4XZ -0.00010 0.00014 -0.00025 0.00038 -0.00016 151 4YZ 0.00081 -0.00133 -0.00278 0.00045 0.00110 152 18 C 1S 0.01024 -0.02008 -0.05363 0.02236 0.02901 153 2S -0.02111 0.03068 0.11410 -0.04275 -0.06648 154 2PX 0.04498 -0.08939 -0.18317 0.08833 0.12827 155 2PY -0.02026 0.04302 0.10344 -0.02774 -0.05754 156 2PZ -0.03711 0.07392 0.15685 -0.05675 -0.08304 157 3S 0.01901 0.01531 0.11848 -0.07238 -0.02479 158 3PX -0.00046 -0.00968 -0.05461 0.03282 0.06162 159 3PY -0.00603 0.00739 0.04706 0.00814 -0.03749 160 3PZ -0.00139 0.02339 0.06787 -0.02491 -0.01504 161 4XX -0.00364 0.00640 -0.00358 -0.00504 -0.00845 162 4YY 0.00106 -0.00311 -0.00380 0.01019 0.00227 163 4ZZ 0.00054 -0.00136 -0.00075 -0.00087 0.01064 164 4XY 0.00298 -0.00535 -0.00620 -0.00490 0.00476 165 4XZ 0.00473 -0.00874 -0.01162 0.00542 0.00046 166 4YZ -0.00182 0.00327 0.00347 0.00328 -0.00086 167 19 H 1S -0.00263 0.00342 0.00734 -0.00240 -0.00379 168 2S -0.00628 0.00862 0.01908 -0.00556 -0.01307 169 20 H 1S 0.00319 -0.00505 -0.01153 0.00224 0.00446 170 2S 0.00610 -0.01070 -0.02666 0.00645 0.00899 171 21 O 1S -0.00202 0.00615 0.01184 0.00081 0.00127 172 2S 0.00428 -0.01159 -0.02480 -0.00260 -0.00005 173 2PX -0.01888 0.03388 0.07598 -0.01341 -0.01499 174 2PY 0.00489 -0.01137 -0.01309 -0.00476 0.01076 175 2PZ 0.01755 -0.02289 -0.04770 0.01894 0.02326 176 3S 0.00652 -0.02601 -0.06844 -0.00156 -0.02392 177 3PX -0.01341 0.02770 0.06537 -0.00955 -0.00435 178 3PY 0.00392 -0.00754 -0.00808 -0.00475 0.01460 179 3PZ 0.01572 -0.02261 -0.04746 0.02043 0.02714 180 4XX -0.00086 0.00151 0.00647 -0.00171 -0.00163 181 4YY -0.00059 0.00149 0.00095 0.00124 0.00029 182 4ZZ 0.00030 0.00004 -0.00123 0.00018 0.00329 183 4XY 0.00077 -0.00184 -0.00410 0.00094 0.00072 184 4XZ 0.00011 -0.00076 -0.00110 0.00026 0.00010 185 4YZ -0.00038 0.00040 0.00050 0.00042 0.00005 186 22 H 1S 0.01136 -0.02359 -0.02779 0.00189 0.03538 187 2S 0.01649 -0.02757 -0.05157 0.00205 0.07629 188 23 H 1S -0.00372 0.01040 0.01865 -0.00922 -0.01491 189 2S -0.00583 0.01238 0.02703 -0.01838 -0.02502 81 82 83 84 85 81 3S 0.37845 82 3PX 0.01023 0.07330 83 3PY -0.04099 -0.00763 0.08219 84 3PZ -0.03789 -0.00694 0.01546 0.08421 85 4XX -0.00643 -0.00039 -0.00321 -0.00395 0.00139 86 4YY 0.00360 -0.00041 0.00798 0.00021 -0.00065 87 4ZZ -0.00764 0.00069 -0.00270 0.00421 -0.00002 88 4XY -0.00086 -0.00396 -0.00024 0.00011 0.00011 89 4XZ -0.00048 -0.00486 0.00012 0.00109 -0.00009 90 4YZ 0.00092 0.00000 -0.00147 -0.00384 0.00028 91 7 H 1S -0.00023 0.00107 0.01399 0.00190 0.00036 92 2S 0.01086 0.00228 0.00503 0.00620 -0.00030 93 8 H 1S 0.03414 -0.02742 -0.00582 -0.01561 0.00070 94 2S 0.04064 -0.03877 -0.01540 -0.02428 0.00142 95 9 H 1S -0.04965 0.02254 0.00604 0.01017 0.00462 96 2S -0.04538 0.03500 0.00408 0.01863 0.00244 97 10 H 1S 0.10704 -0.00532 0.09927 -0.00378 -0.00892 98 2S 0.03217 -0.00446 0.08313 -0.00320 -0.00724 99 11 H 1S -0.02658 -0.00099 -0.00531 -0.01489 0.00032 100 2S -0.02595 0.00695 -0.00407 -0.02413 0.00230 101 12 H 1S -0.01812 0.00084 -0.00725 -0.01905 0.00173 102 2S -0.03702 -0.01362 0.00097 -0.01977 0.00363 103 13 H 1S 0.00359 0.00743 0.00737 0.01370 0.00034 104 2S 0.00872 0.00382 0.00010 0.01438 0.00088 105 14 H 1S -0.00126 -0.00595 0.00742 0.01668 0.00118 106 2S 0.00483 0.00040 0.00199 0.01736 0.00161 107 15 C 1S 0.00234 0.00349 -0.00226 -0.00297 -0.00021 108 2S -0.01536 -0.01151 0.00949 0.00836 0.00012 109 2PX -0.00756 0.01143 0.01435 -0.00806 0.00008 110 2PY -0.04321 -0.02552 0.01142 0.03358 -0.00321 111 2PZ -0.01991 -0.02758 -0.00952 0.00082 -0.00017 112 3S -0.01399 -0.00707 0.02117 -0.00864 0.00126 113 3PX 0.00919 0.00133 -0.00217 -0.00907 0.00056 114 3PY -0.02662 -0.00970 0.01495 0.01360 -0.00268 115 3PZ -0.00873 -0.01255 -0.00273 -0.00974 0.00127 116 4XX -0.00082 0.00061 -0.00042 -0.00082 -0.00011 117 4YY 0.00016 -0.00088 -0.00021 0.00074 0.00014 118 4ZZ 0.00103 0.00112 0.00049 -0.00084 0.00007 119 4XY -0.00207 -0.00235 0.00196 0.00144 0.00002 120 4XZ -0.00209 0.00072 0.00216 0.00012 -0.00002 121 4YZ 0.00391 0.00295 -0.00154 -0.00177 0.00020 122 16 O 1S 0.00875 0.00107 -0.00286 -0.00217 0.00047 123 2S -0.01801 -0.00051 0.00530 0.00081 -0.00084 124 2PX 0.01627 -0.00528 -0.01812 0.00940 -0.00012 125 2PY -0.01155 0.01863 0.00218 -0.01400 0.00032 126 2PZ -0.01844 -0.00494 0.01789 0.01239 -0.00062 127 3S -0.04320 -0.00508 0.01234 0.02560 -0.00318 128 3PX 0.00834 -0.00586 -0.01118 0.00237 0.00051 129 3PY -0.01170 0.01247 0.00209 -0.00714 0.00029 130 3PZ -0.01354 -0.00173 0.01498 0.00822 -0.00036 131 4XX -0.00092 -0.00019 0.00018 -0.00034 0.00017 132 4YY 0.00051 0.00087 -0.00001 -0.00185 0.00010 133 4ZZ 0.00329 0.00131 -0.00143 -0.00130 0.00010 134 4XY 0.00169 0.00045 -0.00112 -0.00031 0.00008 135 4XZ 0.00036 0.00051 -0.00010 -0.00019 0.00002 136 4YZ -0.00028 0.00028 0.00033 -0.00009 0.00002 137 17 C 1S -0.00479 -0.00087 0.00018 0.00156 0.00009 138 2S 0.00640 0.00151 0.00289 -0.00786 0.00002 139 2PX -0.02036 0.00007 0.00080 0.01692 0.00104 140 2PY -0.00069 -0.00363 0.01089 -0.00208 -0.00139 141 2PZ 0.00949 -0.00743 -0.01139 0.00710 -0.00035 142 3S 0.00701 0.00629 0.00114 -0.00684 -0.00026 143 3PX 0.00088 0.00034 -0.00388 0.00559 0.00031 144 3PY -0.01408 0.00277 0.00628 0.00201 -0.00076 145 3PZ -0.02268 -0.00890 0.00783 0.01127 0.00016 146 4XX -0.00779 -0.00181 0.00355 0.00160 0.00042 147 4YY -0.00238 0.00084 0.00082 0.00133 -0.00024 148 4ZZ 0.01022 0.00074 -0.00482 -0.00257 -0.00013 149 4XY 0.00316 0.00209 -0.00166 -0.00090 -0.00020 150 4XZ 0.00186 -0.00041 -0.00023 -0.00116 -0.00001 151 4YZ -0.00756 -0.00059 0.00197 0.00177 0.00019 152 18 C 1S 0.00641 -0.00509 0.00309 0.00884 -0.00318 153 2S 0.01241 0.02569 -0.01526 -0.02322 0.00579 154 2PX -0.09421 -0.08172 0.04108 0.05834 0.00090 155 2PY 0.03999 0.05128 -0.00882 -0.04553 0.00451 156 2PZ 0.11474 0.06661 -0.03991 -0.04218 0.00538 157 3S -0.02579 0.01992 -0.00959 -0.00273 0.00595 158 3PX 0.01108 -0.02161 0.00474 0.02073 -0.00149 159 3PY 0.01132 0.02589 -0.00220 -0.02533 0.00190 160 3PZ 0.02303 0.02625 -0.00796 -0.00799 0.00225 161 4XX 0.01625 -0.00095 -0.00595 -0.00586 0.00029 162 4YY -0.00384 -0.00109 0.00386 0.00211 -0.00043 163 4ZZ -0.00984 -0.00051 0.00375 0.00529 -0.00010 164 4XY -0.00495 -0.00192 -0.00288 0.00309 0.00026 165 4XZ -0.01341 -0.00509 0.00450 0.00153 0.00048 166 4YZ 0.00372 0.00266 0.00127 0.00011 0.00000 167 19 H 1S 0.03668 -0.00039 -0.01846 -0.00786 -0.00056 168 2S 0.07220 0.00585 -0.03549 -0.01819 -0.00108 169 20 H 1S -0.03252 -0.00392 0.01338 0.01039 0.00145 170 2S -0.05521 -0.01000 0.02333 0.01635 0.00177 171 21 O 1S -0.00406 -0.00321 0.00834 -0.00401 -0.00104 172 2S 0.01467 0.00573 -0.01964 0.00777 0.00234 173 2PX 0.12510 0.04441 -0.04530 -0.02492 -0.01076 174 2PY -0.05009 0.02770 -0.00733 0.03234 -0.00123 175 2PZ -0.21448 -0.01863 0.09366 0.05243 0.00197 176 3S 0.00256 -0.00006 -0.02562 0.00987 0.00141 177 3PX 0.09740 0.03414 -0.03514 -0.01631 -0.00644 178 3PY -0.03515 0.01824 -0.00399 0.02441 -0.00126 179 3PZ -0.16081 -0.01920 0.06941 0.04288 0.00192 180 4XX -0.00117 0.00229 0.00022 -0.00027 0.00046 181 4YY 0.00436 -0.00155 0.00065 -0.00205 -0.00005 182 4ZZ -0.00062 -0.00063 0.00019 0.00115 -0.00018 183 4XY -0.00471 -0.00314 0.00187 0.00099 0.00040 184 4XZ 0.00140 -0.00070 -0.00107 -0.00023 0.00002 185 4YZ 0.00702 0.00015 -0.00289 -0.00123 -0.00014 186 22 H 1S -0.07309 -0.02041 0.02073 0.01841 0.00004 187 2S -0.08661 -0.02621 0.02716 0.03749 -0.00148 188 23 H 1S 0.02114 0.02171 0.00347 -0.01050 0.00128 189 2S 0.02091 0.02242 -0.00044 -0.01567 0.00122 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00073 0.00144 88 4XY -0.00004 -0.00004 0.00068 89 4XZ 0.00003 0.00005 0.00035 0.00116 90 4YZ -0.00010 -0.00018 0.00004 0.00004 0.00068 91 7 H 1S 0.00021 0.00029 -0.00010 0.00003 -0.00014 92 2S 0.00091 -0.00033 -0.00029 0.00005 -0.00013 93 8 H 1S -0.00239 0.00035 -0.00108 0.00053 -0.00044 94 2S -0.00326 0.00000 -0.00039 0.00162 0.00014 95 9 H 1S -0.00418 0.00250 -0.00349 0.00129 -0.00187 96 2S -0.00410 0.00329 -0.00492 -0.00132 -0.00276 97 10 H 1S 0.01706 -0.00935 -0.00077 0.00008 -0.00107 98 2S 0.01612 -0.00794 -0.00068 0.00028 -0.00070 99 11 H 1S -0.00285 0.00510 0.00019 -0.00623 0.00201 100 2S -0.00229 0.00171 -0.00050 -0.00676 0.00310 101 12 H 1S -0.00268 0.00338 0.00026 0.00696 0.00211 102 2S -0.00177 -0.00003 0.00176 0.00636 0.00316 103 13 H 1S -0.00104 0.00096 0.00011 0.00101 0.00122 104 2S -0.00192 0.00083 0.00012 0.00109 0.00120 105 14 H 1S -0.00108 0.00021 0.00004 -0.00143 0.00106 106 2S -0.00164 0.00010 -0.00017 -0.00275 0.00103 107 15 C 1S -0.00124 0.00096 0.00086 0.00014 -0.00058 108 2S 0.00281 -0.00190 -0.00139 -0.00012 0.00089 109 2PX -0.00096 0.00180 0.00102 0.00105 -0.00069 110 2PY 0.00725 -0.00215 -0.00615 0.00108 0.00369 111 2PZ 0.00077 -0.00130 -0.00030 -0.00023 0.00034 112 3S 0.00599 -0.00530 -0.00177 -0.00006 0.00194 113 3PX -0.00016 -0.00045 0.00035 -0.00038 -0.00038 114 3PY 0.00467 -0.00092 -0.00220 0.00102 0.00146 115 3PZ 0.00007 -0.00120 -0.00043 -0.00014 0.00046 116 4XX -0.00020 0.00018 0.00021 0.00004 -0.00011 117 4YY 0.00014 -0.00013 -0.00034 -0.00020 0.00021 118 4ZZ -0.00018 0.00012 0.00022 0.00007 -0.00018 119 4XY 0.00020 -0.00004 0.00014 0.00016 -0.00013 120 4XZ -0.00010 0.00022 0.00008 0.00005 -0.00005 121 4YZ -0.00008 -0.00023 -0.00017 -0.00009 0.00005 122 16 O 1S 0.00003 -0.00029 -0.00005 -0.00007 -0.00002 123 2S -0.00033 0.00055 0.00022 -0.00014 0.00000 124 2PX 0.00163 -0.00261 -0.00162 -0.00053 0.00111 125 2PY -0.00187 0.00145 0.00191 -0.00071 -0.00077 126 2PZ 0.00108 0.00099 -0.00033 0.00077 -0.00003 127 3S 0.00028 0.00222 -0.00046 0.00081 0.00043 128 3PX 0.00123 -0.00236 -0.00107 -0.00051 0.00076 129 3PY -0.00164 0.00124 0.00159 -0.00035 -0.00062 130 3PZ 0.00077 0.00068 -0.00020 0.00050 -0.00014 131 4XX -0.00009 -0.00007 0.00007 -0.00004 -0.00006 132 4YY -0.00008 -0.00001 0.00008 -0.00008 -0.00005 133 4ZZ -0.00009 -0.00006 -0.00003 -0.00010 -0.00002 134 4XY -0.00013 -0.00004 0.00004 -0.00008 -0.00002 135 4XZ -0.00001 -0.00002 0.00001 0.00001 0.00000 136 4YZ -0.00007 0.00006 0.00004 -0.00003 -0.00004 137 17 C 1S 0.00026 -0.00020 -0.00015 0.00021 0.00023 138 2S -0.00071 0.00060 0.00053 -0.00085 -0.00051 139 2PX 0.00003 -0.00125 -0.00041 0.00087 0.00017 140 2PY 0.00053 0.00094 -0.00063 -0.00055 -0.00003 141 2PZ 0.00085 -0.00045 -0.00033 0.00018 0.00029 142 3S -0.00116 0.00104 0.00071 -0.00142 -0.00060 143 3PX 0.00013 -0.00070 -0.00059 0.00001 0.00027 144 3PY -0.00020 0.00087 -0.00011 -0.00047 -0.00008 145 3PZ 0.00052 0.00008 0.00024 0.00048 -0.00010 146 4XX -0.00008 -0.00008 0.00011 0.00021 -0.00009 147 4YY 0.00011 0.00007 -0.00010 -0.00004 0.00007 148 4ZZ 0.00001 -0.00006 -0.00008 -0.00011 0.00002 149 4XY -0.00004 0.00009 -0.00003 -0.00011 0.00001 150 4XZ 0.00005 0.00002 0.00002 0.00002 -0.00001 151 4YZ -0.00009 -0.00006 0.00013 0.00003 -0.00003 152 18 C 1S 0.00110 -0.00072 0.00266 0.00468 -0.00177 153 2S -0.00313 -0.00007 -0.00572 -0.00943 0.00359 154 2PX 0.00441 0.00088 0.00554 0.00819 -0.00449 155 2PY -0.00806 0.00251 0.00403 -0.00622 -0.00264 156 2PZ -0.00085 -0.00863 -0.00616 -0.00150 0.00257 157 3S -0.00524 0.00100 -0.00602 -0.01040 0.00241 158 3PX 0.00252 -0.00042 0.00176 0.00321 -0.00253 159 3PY -0.00212 -0.00007 0.00159 -0.00354 -0.00081 160 3PZ -0.00104 -0.00283 -0.00280 -0.00110 0.00016 161 4XX -0.00024 -0.00036 0.00027 0.00045 0.00017 162 4YY 0.00088 -0.00036 -0.00017 0.00016 0.00006 163 4ZZ -0.00038 0.00067 0.00027 -0.00015 -0.00048 164 4XY -0.00030 0.00016 0.00018 0.00025 -0.00008 165 4XZ 0.00016 -0.00004 0.00038 0.00046 -0.00004 166 4YZ 0.00026 -0.00036 -0.00013 0.00011 0.00002 167 19 H 1S 0.00024 -0.00021 -0.00027 -0.00046 0.00020 168 2S 0.00048 -0.00082 -0.00098 -0.00053 0.00064 169 20 H 1S -0.00049 -0.00037 0.00042 0.00077 -0.00033 170 2S -0.00019 -0.00024 0.00079 0.00167 -0.00041 171 21 O 1S -0.00004 0.00024 -0.00008 -0.00037 -0.00030 172 2S 0.00011 -0.00052 0.00045 0.00080 0.00033 173 2PX 0.00230 0.00259 -0.00318 -0.00270 0.00129 174 2PY -0.00009 -0.00015 0.00001 -0.00018 0.00070 175 2PZ -0.00015 0.00050 0.00149 0.00089 -0.00040 176 3S 0.00112 -0.00066 0.00096 0.00331 0.00233 177 3PX 0.00149 0.00103 -0.00273 -0.00255 0.00051 178 3PY 0.00008 0.00012 -0.00019 -0.00006 0.00031 179 3PZ 0.00007 0.00027 0.00146 0.00085 -0.00070 180 4XX -0.00024 -0.00014 -0.00015 -0.00037 -0.00002 181 4YY 0.00010 -0.00004 0.00001 -0.00003 -0.00012 182 4ZZ -0.00006 0.00017 0.00011 -0.00005 -0.00017 183 4XY 0.00008 -0.00017 -0.00001 0.00018 0.00004 184 4XZ -0.00002 0.00011 0.00003 -0.00012 0.00001 185 4YZ 0.00012 -0.00004 -0.00010 0.00003 0.00004 186 22 H 1S -0.00317 0.00628 0.00255 -0.00376 -0.00160 187 2S -0.00283 0.00663 0.00326 -0.00045 -0.00314 188 23 H 1S -0.00131 0.00023 0.00084 -0.00026 -0.00059 189 2S -0.00220 0.00092 0.00058 0.00003 -0.00056 91 92 93 94 95 91 7 H 1S 0.21819 92 2S 0.17494 0.16159 93 8 H 1S -0.02042 -0.02129 0.21538 94 2S -0.02514 -0.02620 0.16973 0.15412 95 9 H 1S -0.00964 -0.02043 -0.02168 -0.02569 0.21538 96 2S -0.01679 -0.02606 -0.02569 -0.03235 0.16973 97 10 H 1S 0.00069 -0.00193 -0.00964 -0.01679 -0.02042 98 2S -0.00193 -0.00006 -0.02043 -0.02605 -0.02129 99 11 H 1S -0.00589 -0.01547 -0.00077 -0.00052 0.00204 100 2S -0.01208 -0.02102 -0.00017 -0.00038 0.00857 101 12 H 1S -0.00652 -0.01580 0.00317 0.01090 -0.00676 102 2S -0.01110 -0.02033 0.00797 0.01918 -0.01825 103 13 H 1S -0.01311 -0.01040 0.00204 0.00455 -0.00077 104 2S -0.01254 -0.00951 0.00857 0.01102 -0.00017 105 14 H 1S -0.01156 -0.00804 -0.00676 -0.01822 0.00317 106 2S -0.00963 -0.00364 -0.01825 -0.03159 0.00797 107 15 C 1S 0.00804 0.01086 -0.00394 -0.00581 0.00002 108 2S -0.01791 -0.02004 0.00908 0.01273 -0.00045 109 2PX 0.02713 0.04117 -0.01278 -0.02983 -0.00340 110 2PY 0.02593 0.05930 -0.00776 -0.01539 0.00194 111 2PZ -0.00713 -0.01713 0.01444 0.01841 -0.00055 112 3S -0.04484 -0.04570 0.02234 0.03022 -0.00245 113 3PX 0.02038 0.02157 -0.00206 -0.00575 -0.00348 114 3PY 0.00086 0.01066 -0.00499 -0.00908 0.00176 115 3PZ -0.00887 -0.01394 0.02001 0.02332 -0.00068 116 4XX -0.00091 -0.00253 -0.00202 -0.00302 0.00116 117 4YY 0.00662 0.00807 0.00006 -0.00010 -0.00054 118 4ZZ -0.00235 -0.00335 0.00127 0.00193 -0.00028 119 4XY 0.00498 0.00238 0.00027 0.00065 -0.00057 120 4XZ 0.00026 0.00171 -0.00117 -0.00279 -0.00001 121 4YZ -0.00339 -0.00252 -0.00017 -0.00017 0.00075 122 16 O 1S 0.00171 -0.00532 0.00193 0.00380 -0.00104 123 2S -0.00394 0.01030 -0.00320 -0.00776 0.00250 124 2PX 0.01257 0.01447 0.01311 0.02872 -0.00234 125 2PY 0.00547 -0.02173 -0.00090 -0.00672 -0.00019 126 2PZ -0.00303 -0.00418 -0.00622 -0.00652 -0.00147 127 3S -0.00378 0.02418 -0.01663 -0.02490 0.00741 128 3PX 0.00974 0.01039 0.01378 0.02485 -0.00279 129 3PY 0.00421 -0.01409 -0.00188 -0.00627 -0.00018 130 3PZ -0.00008 0.00060 -0.00520 -0.00704 -0.00077 131 4XX -0.00110 -0.00164 0.00089 0.00108 -0.00031 132 4YY 0.00128 -0.00067 0.00023 0.00013 -0.00014 133 4ZZ -0.00011 -0.00030 0.00045 0.00074 0.00015 134 4XY -0.00012 -0.00039 0.00071 0.00157 -0.00012 135 4XZ -0.00006 0.00028 -0.00014 -0.00023 -0.00001 136 4YZ -0.00090 -0.00125 -0.00006 0.00002 0.00010 137 17 C 1S 0.00073 0.00353 0.00007 -0.00004 0.00007 138 2S -0.00277 -0.01131 0.00081 0.00193 0.00081 139 2PX 0.00011 0.00829 -0.00087 -0.00385 -0.00087 140 2PY -0.00446 0.00240 -0.00338 -0.00542 0.00338 141 2PZ 0.00366 0.01297 0.00012 0.00044 0.00012 142 3S -0.00575 -0.01509 -0.00052 0.00095 -0.00052 143 3PX 0.00090 0.00509 0.00204 0.00121 0.00204 144 3PY 0.00105 0.00194 -0.00263 -0.00542 0.00263 145 3PZ 0.00170 0.00517 -0.00164 -0.00227 -0.00164 146 4XX -0.00050 -0.00103 -0.00034 -0.00086 -0.00034 147 4YY 0.00032 0.00102 0.00014 0.00030 0.00014 148 4ZZ 0.00020 0.00058 0.00046 0.00073 0.00046 149 4XY 0.00019 0.00010 -0.00051 -0.00122 0.00051 150 4XZ 0.00032 -0.00005 -0.00013 -0.00011 -0.00013 151 4YZ 0.00055 -0.00021 0.00037 0.00042 -0.00037 152 18 C 1S -0.00686 -0.00969 0.00002 0.00159 -0.00394 153 2S 0.01344 0.01908 -0.00045 -0.00395 0.00908 154 2PX -0.00353 -0.01126 -0.00340 0.00170 -0.01278 155 2PY -0.03466 -0.06570 -0.00194 -0.00158 0.00776 156 2PZ 0.00251 0.01301 -0.00056 -0.00360 0.01444 157 3S 0.04887 0.05775 -0.00245 -0.01180 0.02234 158 3PX 0.00005 -0.00045 -0.00348 -0.00327 -0.00205 159 3PY -0.03218 -0.04613 -0.00176 -0.00187 0.00498 160 3PZ 0.00061 0.00378 -0.00068 -0.00465 0.02001 161 4XX -0.00084 -0.00114 0.00116 0.00263 -0.00202 162 4YY 0.00041 0.00134 -0.00054 -0.00109 0.00006 163 4ZZ -0.00056 -0.00181 -0.00028 -0.00088 0.00127 164 4XY -0.00177 -0.00169 0.00057 0.00132 -0.00027 165 4XZ -0.00049 -0.00162 -0.00001 0.00067 -0.00117 166 4YZ 0.00090 0.00131 -0.00075 -0.00118 0.00017 167 19 H 1S 0.00142 0.00403 0.00138 0.00276 0.00138 168 2S 0.00336 0.00884 0.00331 0.00528 0.00331 169 20 H 1S -0.00240 -0.00351 -0.00174 -0.00412 -0.00174 170 2S -0.00153 -0.00165 -0.00419 -0.00744 -0.00419 171 21 O 1S 0.00023 -0.00077 -0.00104 -0.00270 0.00193 172 2S -0.00182 -0.00013 0.00250 0.00669 -0.00320 173 2PX 0.00874 0.02467 -0.00234 -0.00933 0.01311 174 2PY 0.01135 0.01730 0.00019 -0.00688 0.00090 175 2PZ 0.00543 -0.00035 -0.00147 -0.00486 -0.00622 176 3S -0.00100 0.00658 0.00741 0.01529 -0.01663 177 3PX 0.00743 0.01884 -0.00279 -0.00866 0.01378 178 3PY 0.01042 0.01469 0.00018 -0.00505 0.00188 179 3PZ 0.00472 -0.00031 -0.00077 -0.00296 -0.00520 180 4XX -0.00054 -0.00078 -0.00031 -0.00063 0.00089 181 4YY -0.00042 -0.00098 -0.00014 0.00010 0.00023 182 4ZZ -0.00047 -0.00065 0.00015 0.00015 0.00045 183 4XY 0.00061 0.00065 0.00012 0.00044 -0.00071 184 4XZ -0.00011 -0.00008 -0.00001 0.00010 -0.00014 185 4YZ 0.00042 0.00094 -0.00010 -0.00010 0.00006 186 22 H 1S -0.00622 -0.01823 -0.00009 -0.00030 -0.00005 187 2S -0.01246 -0.02489 0.00166 0.00127 0.00585 188 23 H 1S -0.01628 -0.01947 -0.00005 0.00177 -0.00009 189 2S -0.01794 -0.02110 0.00584 0.00723 0.00166 96 97 98 99 100 96 2S 0.15412 97 10 H 1S -0.02514 0.21819 98 2S -0.02620 0.17494 0.16160 99 11 H 1S 0.00455 -0.01311 -0.01041 0.21534 100 2S 0.01101 -0.01254 -0.00952 0.17001 0.15202 101 12 H 1S -0.01822 -0.01155 -0.00804 -0.02492 -0.04766 102 2S -0.03159 -0.00963 -0.00363 -0.04827 -0.04977 103 13 H 1S -0.00052 -0.00589 -0.01546 -0.02796 -0.03219 104 2S -0.00038 -0.01208 -0.02102 -0.03219 -0.03528 105 14 H 1S 0.01090 -0.00652 -0.01580 0.01572 0.03051 106 2S 0.01918 -0.01110 -0.02034 0.02910 0.04106 107 15 C 1S 0.00159 -0.00686 -0.00969 -0.00018 -0.00165 108 2S -0.00395 0.01344 0.01908 -0.00114 -0.00020 109 2PX 0.00170 -0.00353 -0.01126 0.00095 -0.00233 110 2PY 0.00158 0.03466 0.06572 0.00249 0.00192 111 2PZ -0.00360 0.00251 0.01302 -0.00089 -0.00233 112 3S -0.01180 0.04887 0.05777 0.00603 0.01198 113 3PX -0.00327 0.00005 -0.00045 0.00432 0.00620 114 3PY 0.00187 0.03218 0.04614 0.00986 0.00847 115 3PZ -0.00465 0.00061 0.00379 0.00035 0.00199 116 4XX 0.00263 -0.00084 -0.00114 0.00034 0.00020 117 4YY -0.00109 0.00041 0.00134 0.00016 0.00011 118 4ZZ -0.00088 -0.00056 -0.00181 -0.00005 0.00001 119 4XY -0.00132 0.00177 0.00169 -0.00091 -0.00142 120 4XZ 0.00066 -0.00049 -0.00162 -0.00014 -0.00074 121 4YZ 0.00118 -0.00090 -0.00131 0.00069 0.00158 122 16 O 1S -0.00270 0.00023 -0.00077 0.00027 0.00035 123 2S 0.00669 -0.00182 -0.00013 -0.00065 0.00016 124 2PX -0.00933 0.00874 0.02467 -0.00015 0.00829 125 2PY 0.00688 -0.01135 -0.01730 0.00218 0.00170 126 2PZ -0.00486 0.00543 -0.00035 -0.00388 -0.01207 127 3S 0.01529 -0.00100 0.00658 -0.00196 -0.00531 128 3PX -0.00865 0.00743 0.01885 -0.00029 0.00722 129 3PY 0.00505 -0.01042 -0.01470 0.00133 0.00038 130 3PZ -0.00296 0.00472 -0.00032 -0.00359 -0.00943 131 4XX -0.00063 -0.00054 -0.00078 -0.00039 -0.00038 132 4YY 0.00010 -0.00042 -0.00098 0.00011 0.00028 133 4ZZ 0.00015 -0.00047 -0.00065 0.00012 0.00054 134 4XY -0.00044 -0.00061 -0.00065 0.00006 0.00043 135 4XZ 0.00010 -0.00011 -0.00008 0.00004 0.00012 136 4YZ 0.00010 -0.00042 -0.00094 -0.00003 -0.00016 137 17 C 1S -0.00004 0.00073 0.00353 -0.00149 -0.00191 138 2S 0.00193 -0.00277 -0.01131 0.00355 0.00530 139 2PX -0.00385 0.00011 0.00829 -0.00279 -0.00573 140 2PY 0.00542 0.00446 -0.00241 0.00100 0.00267 141 2PZ 0.00044 0.00366 0.01297 0.00487 0.00694 142 3S 0.00095 -0.00575 -0.01509 0.00532 0.00628 143 3PX 0.00121 0.00090 0.00509 0.00302 0.00196 144 3PY 0.00542 -0.00105 -0.00194 -0.00227 -0.00181 145 3PZ -0.00227 0.00169 0.00517 0.00349 0.00337 146 4XX -0.00086 -0.00050 -0.00103 -0.00051 -0.00071 147 4YY 0.00030 0.00032 0.00102 -0.00025 0.00001 148 4ZZ 0.00073 0.00020 0.00058 0.00029 0.00028 149 4XY 0.00122 -0.00019 -0.00010 0.00012 -0.00041 150 4XZ -0.00011 0.00032 -0.00005 0.00030 0.00012 151 4YZ -0.00042 -0.00055 0.00021 -0.00004 0.00052 152 18 C 1S -0.00581 0.00804 0.01086 -0.00664 -0.00816 153 2S 0.01274 -0.01791 -0.02004 0.01694 0.02483 154 2PX -0.02983 0.02713 0.04118 -0.02581 -0.04247 155 2PY 0.01538 -0.02593 -0.05931 0.01011 0.01536 156 2PZ 0.01842 -0.00713 -0.01713 0.02336 0.04584 157 3S 0.03022 -0.04484 -0.04571 0.02456 0.03225 158 3PX -0.00575 0.02038 0.02157 -0.02907 -0.03523 159 3PY 0.00907 -0.00086 -0.01066 0.01825 0.02213 160 3PZ 0.02332 -0.00887 -0.01394 0.00909 0.01871 161 4XX -0.00302 -0.00091 -0.00253 0.00087 0.00057 162 4YY -0.00010 0.00662 0.00807 0.00016 0.00020 163 4ZZ 0.00193 -0.00235 -0.00335 -0.00272 -0.00312 164 4XY -0.00065 -0.00498 -0.00239 -0.00073 -0.00107 165 4XZ -0.00279 0.00026 0.00171 0.00063 0.00041 166 4YZ 0.00017 0.00339 0.00252 0.00068 0.00129 167 19 H 1S 0.00276 0.00142 0.00403 0.00364 0.00574 168 2S 0.00528 0.00336 0.00884 -0.00035 0.00177 169 20 H 1S -0.00412 -0.00240 -0.00351 -0.00208 -0.00376 170 2S -0.00744 -0.00153 -0.00165 -0.00581 -0.00778 171 21 O 1S 0.00380 0.00171 -0.00532 -0.00141 -0.00158 172 2S -0.00776 -0.00395 0.01031 0.00168 0.00193 173 2PX 0.02872 0.01257 0.01448 -0.00437 -0.00985 174 2PY 0.00672 -0.00547 0.02174 -0.00105 0.00061 175 2PZ -0.00652 -0.00303 -0.00418 0.00379 0.01915 176 3S -0.02490 -0.00378 0.02419 0.01305 0.01062 177 3PX 0.02485 0.00974 0.01040 -0.00402 -0.00692 178 3PY 0.00627 -0.00421 0.01409 -0.00499 -0.00348 179 3PZ -0.00704 -0.00008 0.00060 -0.00008 0.00943 180 4XX 0.00108 -0.00110 -0.00164 0.00044 0.00123 181 4YY 0.00013 0.00128 -0.00067 -0.00019 -0.00029 182 4ZZ 0.00074 -0.00011 -0.00030 -0.00145 -0.00165 183 4XY -0.00157 0.00012 0.00039 0.00018 0.00033 184 4XZ -0.00023 -0.00006 0.00028 0.00033 -0.00014 185 4YZ -0.00002 0.00090 0.00125 -0.00042 -0.00119 186 22 H 1S 0.00177 -0.01629 -0.01948 -0.01086 -0.01937 187 2S 0.00724 -0.01794 -0.02111 -0.02315 -0.03268 188 23 H 1S -0.00030 -0.00622 -0.01824 0.00209 0.00483 189 2S 0.00127 -0.01246 -0.02490 0.00613 0.00875 101 102 103 104 105 101 12 H 1S 0.21467 102 2S 0.16531 0.15506 103 13 H 1S 0.01572 0.02910 0.21534 104 2S 0.03051 0.04106 0.17000 0.15202 105 14 H 1S -0.02550 -0.02906 -0.02492 -0.04766 0.21467 106 2S -0.02906 -0.03505 -0.04827 -0.04978 0.16532 107 15 C 1S -0.00174 -0.00603 -0.00664 -0.00816 0.00427 108 2S 0.00375 0.01278 0.01694 0.02483 -0.00923 109 2PX -0.00616 -0.01317 -0.02581 -0.04248 0.01012 110 2PY -0.00396 -0.00027 -0.01011 -0.01537 0.00512 111 2PZ 0.00451 0.01176 0.02336 0.04584 -0.01593 112 3S 0.02356 0.04134 0.02456 0.03225 -0.02613 113 3PX -0.00890 -0.00861 -0.02907 -0.03524 0.00811 114 3PY -0.00535 -0.00208 -0.01826 -0.02213 0.00539 115 3PZ 0.00660 0.01109 0.00909 0.01871 -0.01467 116 4XX -0.00014 0.00026 0.00087 0.00057 0.00060 117 4YY -0.00034 -0.00055 0.00016 0.00020 -0.00026 118 4ZZ 0.00075 0.00014 -0.00272 -0.00312 0.00002 119 4XY 0.00023 0.00052 0.00073 0.00107 -0.00039 120 4XZ -0.00079 -0.00171 0.00063 0.00041 0.00088 121 4YZ -0.00046 -0.00083 -0.00068 -0.00129 0.00073 122 16 O 1S 0.00044 -0.00017 -0.00141 -0.00157 0.00102 123 2S -0.00061 0.00111 0.00167 0.00193 -0.00334 124 2PX 0.00258 0.01762 -0.00437 -0.00985 0.00258 125 2PY -0.00221 0.00905 0.00105 -0.00061 0.00227 126 2PZ 0.00351 -0.01744 0.00379 0.01915 -0.01197 127 3S -0.00498 -0.00367 0.01305 0.01062 0.00044 128 3PX 0.00384 0.01813 -0.00401 -0.00692 -0.00194 129 3PY -0.00245 0.00678 0.00499 0.00348 0.00043 130 3PZ 0.00295 -0.01225 -0.00008 0.00942 -0.00756 131 4XX 0.00055 0.00076 0.00044 0.00123 -0.00094 132 4YY -0.00006 0.00046 -0.00019 -0.00029 -0.00072 133 4ZZ 0.00002 -0.00025 -0.00145 -0.00165 0.00028 134 4XY 0.00026 0.00059 -0.00018 -0.00033 -0.00002 135 4XZ -0.00007 0.00028 0.00033 -0.00014 -0.00070 136 4YZ 0.00000 -0.00053 0.00042 0.00119 -0.00079 137 17 C 1S 0.00202 0.00138 -0.00149 -0.00191 0.00202 138 2S -0.00553 -0.00459 0.00355 0.00530 -0.00553 139 2PX 0.00368 0.00342 -0.00279 -0.00573 0.00368 140 2PY -0.00404 -0.00618 -0.00100 -0.00267 0.00404 141 2PZ -0.00937 0.00004 0.00487 0.00694 -0.00937 142 3S -0.00891 -0.00790 0.00532 0.00628 -0.00891 143 3PX -0.00374 -0.00288 0.00302 0.00196 -0.00374 144 3PY 0.00182 0.00550 0.00227 0.00181 -0.00182 145 3PZ -0.01051 -0.00199 0.00349 0.00337 -0.01051 146 4XX 0.00043 0.00056 -0.00051 -0.00071 0.00043 147 4YY 0.00007 0.00095 -0.00025 0.00001 0.00007 148 4ZZ -0.00024 -0.00137 0.00029 0.00028 -0.00024 149 4XY -0.00020 -0.00145 -0.00012 0.00041 0.00020 150 4XZ -0.00042 -0.00098 0.00030 0.00012 -0.00042 151 4YZ 0.00002 0.00303 0.00004 -0.00052 -0.00002 152 18 C 1S 0.00427 0.00442 -0.00018 -0.00165 -0.00174 153 2S -0.00923 -0.01124 -0.00114 -0.00020 0.00375 154 2PX 0.01012 0.01085 0.00095 -0.00233 -0.00616 155 2PY -0.00512 -0.00657 -0.00249 -0.00192 0.00396 156 2PZ -0.01593 -0.03026 -0.00089 -0.00233 0.00451 157 3S -0.02613 -0.02698 0.00603 0.01197 0.02357 158 3PX 0.00811 0.00169 0.00432 0.00621 -0.00890 159 3PY -0.00539 -0.00163 -0.00987 -0.00847 0.00534 160 3PZ -0.01467 -0.01864 0.00035 0.00199 0.00660 161 4XX 0.00060 -0.00179 0.00034 0.00020 -0.00014 162 4YY -0.00026 0.00102 0.00016 0.00011 -0.00034 163 4ZZ 0.00002 0.00133 -0.00005 0.00001 0.00075 164 4XY 0.00039 0.00136 0.00091 0.00142 -0.00023 165 4XZ 0.00088 0.00282 -0.00014 -0.00074 -0.00079 166 4YZ -0.00073 -0.00084 -0.00069 -0.00158 0.00046 167 19 H 1S -0.00345 -0.00259 0.00364 0.00574 -0.00345 168 2S 0.00721 -0.00018 -0.00035 0.00177 0.00721 169 20 H 1S 0.00226 0.00272 -0.00208 -0.00376 0.00226 170 2S 0.00550 0.00778 -0.00581 -0.00778 0.00549 171 21 O 1S 0.00102 -0.00375 0.00027 0.00035 0.00044 172 2S -0.00334 0.00533 -0.00065 0.00016 -0.00061 173 2PX 0.00258 -0.02327 -0.00015 0.00829 0.00258 174 2PY -0.00227 0.03097 -0.00218 -0.00170 0.00221 175 2PZ -0.01197 0.05100 -0.00388 -0.01207 0.00351 176 3S 0.00044 0.01748 -0.00196 -0.00531 -0.00498 177 3PX -0.00194 -0.02295 -0.00028 0.00722 0.00384 178 3PY -0.00043 0.02192 -0.00133 -0.00038 0.00245 179 3PZ -0.00756 0.03765 -0.00359 -0.00943 0.00295 180 4XX -0.00094 -0.00056 -0.00039 -0.00038 0.00055 181 4YY -0.00072 -0.00271 0.00011 0.00028 -0.00006 182 4ZZ 0.00028 0.00064 0.00012 0.00054 0.00002 183 4XY 0.00002 0.00052 -0.00006 -0.00043 -0.00026 184 4XZ -0.00070 -0.00103 0.00004 0.00012 -0.00007 185 4YZ 0.00079 -0.00164 0.00003 0.00016 0.00000 186 22 H 1S 0.00339 0.01378 0.00209 0.00483 0.00035 187 2S 0.00250 0.01338 0.00613 0.00875 -0.00300 188 23 H 1S 0.00035 -0.00342 -0.01086 -0.01937 0.00339 189 2S -0.00300 -0.01099 -0.02315 -0.03267 0.00250 106 107 108 109 110 106 2S 0.15506 107 15 C 1S 0.00442 2.05238 108 2S -0.01124 -0.05881 0.32844 109 2PX 0.01085 0.01342 -0.02700 0.33721 110 2PY 0.00657 -0.00314 0.00490 0.03122 0.40982 111 2PZ -0.03025 0.00984 -0.01369 -0.04070 0.02467 112 3S -0.02698 -0.19344 0.28565 -0.06024 0.03594 113 3PX 0.00169 0.01798 -0.03483 0.10395 0.01625 114 3PY 0.00163 -0.01354 0.01288 0.02812 0.16586 115 3PZ -0.01864 -0.00348 -0.01041 -0.02460 0.00925 116 4XX -0.00179 -0.01362 -0.00741 0.01032 -0.00903 117 4YY 0.00102 -0.01456 -0.00627 -0.00261 0.01858 118 4ZZ 0.00133 -0.01654 -0.00115 -0.00179 -0.01230 119 4XY -0.00136 -0.00058 0.00106 -0.00933 0.00079 120 4XZ 0.00281 0.00013 0.00002 0.01841 -0.00060 121 4YZ 0.00084 -0.00210 0.00430 -0.00059 -0.00181 122 16 O 1S -0.00375 0.00373 -0.00591 -0.03097 0.00578 123 2S 0.00533 -0.00729 0.00825 0.07067 -0.02102 124 2PX -0.02327 0.05750 -0.11579 -0.26700 0.09657 125 2PY -0.03097 -0.02217 0.04222 0.09398 -0.00889 126 2PZ 0.05100 0.02143 -0.04804 -0.11987 0.03147 127 3S 0.01748 0.02128 -0.02778 0.05843 0.02857 128 3PX -0.02295 0.02509 -0.05619 -0.15661 0.05822 129 3PY -0.02192 -0.01652 0.03282 0.07327 -0.01957 130 3PZ 0.03765 0.00810 -0.02051 -0.05219 0.01852 131 4XX -0.00056 -0.00580 0.00928 0.00141 -0.00753 132 4YY -0.00270 -0.00081 -0.00013 0.00381 0.00024 133 4ZZ 0.00064 0.00002 -0.00177 -0.00228 -0.00340 134 4XY -0.00052 0.00430 -0.00814 -0.01290 -0.00510 135 4XZ -0.00103 -0.00351 0.00560 0.00420 -0.00181 136 4YZ 0.00164 0.00151 -0.00298 -0.00543 -0.00332 137 17 C 1S 0.00138 -0.00308 0.00579 0.00778 0.01124 138 2S -0.00459 0.00555 -0.01478 -0.01911 -0.03452 139 2PX 0.00341 -0.01138 0.02843 0.03163 0.02053 140 2PY 0.00618 -0.00175 0.00516 0.04266 -0.02458 141 2PZ 0.00005 -0.00675 0.01580 0.02353 0.02121 142 3S -0.00790 0.00986 -0.01174 -0.02933 -0.05253 143 3PX -0.00288 -0.00954 0.01603 0.01373 0.01912 144 3PY -0.00550 -0.00159 0.00393 0.03515 0.00001 145 3PZ -0.00199 -0.00497 0.00886 0.02025 0.01803 146 4XX 0.00056 -0.00198 0.00432 0.00993 -0.00069 147 4YY 0.00096 0.00179 -0.00404 -0.01062 0.00488 148 4ZZ -0.00137 -0.00058 0.00115 0.00319 -0.00150 149 4XY 0.00145 -0.00084 0.00159 0.00408 0.00164 150 4XZ -0.00098 0.00016 0.00001 0.00332 0.00041 151 4YZ -0.00303 0.00004 0.00011 -0.00027 0.00279 152 18 C 1S -0.00603 0.01044 -0.02186 0.00081 -0.06240 153 2S 0.01278 -0.02186 0.03288 0.00074 0.12878 154 2PX -0.01317 0.00081 0.00074 0.02752 0.00005 155 2PY 0.00027 0.06240 -0.12878 -0.00005 -0.33912 156 2PZ 0.01176 -0.00415 0.00563 0.00681 -0.00699 157 3S 0.04134 0.01428 0.01442 -0.00368 0.13495 158 3PX -0.00861 -0.00459 0.01167 0.01446 -0.00573 159 3PY 0.00208 0.00447 -0.02681 -0.00287 -0.13630 160 3PZ 0.01109 -0.00174 0.01305 0.00568 -0.00679 161 4XX 0.00026 0.00286 -0.00675 0.00020 -0.01294 162 4YY -0.00055 -0.00751 0.01372 0.00025 0.01284 163 4ZZ 0.00014 0.00234 -0.00572 -0.00015 -0.00877 164 4XY -0.00052 -0.00033 0.00107 -0.00740 -0.00120 165 4XZ -0.00171 0.00033 -0.00077 -0.00001 -0.00122 166 4YZ 0.00083 -0.00065 0.00081 0.00226 -0.00043 167 19 H 1S -0.00259 -0.00118 0.00282 0.00756 -0.00309 168 2S -0.00018 -0.00055 0.00175 0.00214 0.00426 169 20 H 1S 0.00272 -0.00612 0.01423 0.02794 -0.00572 170 2S 0.00778 -0.00600 0.01427 0.04139 0.00389 171 21 O 1S -0.00017 -0.00109 0.00490 0.00673 -0.00008 172 2S 0.00111 0.00446 -0.01210 -0.01837 -0.01144 173 2PX 0.01762 -0.00594 0.01464 -0.01305 0.04711 174 2PY -0.00905 -0.02072 0.04595 0.02908 0.07000 175 2PZ -0.01744 -0.00189 0.00382 -0.00478 0.03141 176 3S -0.00367 -0.00358 -0.01124 -0.03150 0.03249 177 3PX 0.01813 -0.00420 0.01289 -0.00875 0.03326 178 3PY -0.00678 -0.01475 0.03571 0.01940 0.05646 179 3PZ -0.01225 -0.00219 0.00385 -0.00489 0.02560 180 4XX 0.00076 0.00009 0.00025 0.00068 -0.00329 181 4YY 0.00046 0.00135 -0.00162 -0.00108 -0.00366 182 4ZZ -0.00025 0.00042 0.00019 -0.00083 -0.00328 183 4XY -0.00059 -0.00056 0.00100 0.00125 0.00618 184 4XZ 0.00028 0.00009 -0.00010 0.00046 0.00047 185 4YZ 0.00053 -0.00049 0.00127 0.00149 0.00354 186 22 H 1S -0.00342 0.01005 -0.02227 -0.00849 -0.03211 187 2S -0.01099 0.01224 -0.02249 -0.00743 -0.05653 188 23 H 1S 0.01378 -0.05851 0.11576 0.00445 -0.10812 189 2S 0.01338 -0.01276 0.02894 0.02117 -0.09426 111 112 113 114 115 111 2PZ 0.41112 112 3S -0.02061 0.33645 113 3PX -0.01499 -0.04181 0.05438 114 3PY 0.00736 0.03836 0.00724 0.08237 115 3PZ 0.15445 0.00509 -0.00823 0.00220 0.06707 116 4XX 0.01753 -0.01155 0.00480 -0.00249 0.00392 117 4YY -0.00145 -0.00364 0.00080 0.00501 0.00024 118 4ZZ -0.01765 0.00298 -0.00271 -0.00380 -0.00499 119 4XY -0.00046 0.00350 -0.00293 0.00074 0.00063 120 4XZ 0.00040 -0.00314 0.00182 0.00067 -0.00023 121 4YZ -0.01358 0.00597 -0.00007 -0.00035 -0.00459 122 16 O 1S -0.01779 0.04088 0.00223 0.00714 0.00925 123 2S 0.04078 -0.10185 -0.00930 -0.01618 -0.02139 124 2PX -0.13534 -0.08257 -0.03534 0.01877 -0.05835 125 2PY 0.03997 0.07119 0.00688 0.04461 0.01317 126 2PZ -0.04773 0.00486 -0.12148 0.01466 0.01271 127 3S 0.04290 -0.16131 -0.01967 -0.00313 -0.03160 128 3PX -0.06445 -0.03684 -0.01048 0.00996 -0.02938 129 3PY 0.03482 0.04948 0.00784 0.02485 0.01084 130 3PZ -0.04080 0.01287 -0.07470 0.00972 0.00599 131 4XX 0.00679 0.00853 -0.00090 -0.00283 0.00310 132 4YY 0.00152 0.00239 0.00130 0.00201 0.00108 133 4ZZ -0.00895 0.00083 0.00076 -0.00156 -0.00275 134 4XY -0.00709 -0.00750 -0.00182 -0.00375 -0.00281 135 4XZ -0.00533 0.00306 0.00156 -0.00058 -0.00306 136 4YZ -0.00092 -0.00133 -0.00505 -0.00132 0.00065 137 17 C 1S 0.00495 0.00767 0.00446 0.00850 0.00220 138 2S -0.01149 -0.01099 -0.00642 -0.02019 -0.00014 139 2PX 0.02105 0.04659 0.01639 0.00777 0.01246 140 2PY 0.03250 -0.01774 0.03934 -0.02952 0.01588 141 2PZ 0.00368 0.02697 0.02184 0.00643 -0.00537 142 3S -0.02243 -0.00156 -0.00456 -0.02744 -0.00203 143 3PX 0.01505 0.02007 0.00783 0.00698 0.00531 144 3PY 0.03106 -0.00522 0.01618 -0.00024 0.00871 145 3PZ -0.00171 0.01291 0.00180 0.00828 0.00004 146 4XX 0.00606 0.00425 0.00116 0.00006 0.00422 147 4YY -0.00510 -0.00352 -0.00587 0.00242 -0.00246 148 4ZZ 0.00138 -0.00025 0.00534 -0.00123 -0.00124 149 4XY 0.00178 0.00173 -0.00294 0.00302 -0.00037 150 4XZ 0.00147 -0.00224 0.00109 0.00027 0.00019 151 4YZ 0.00054 -0.00074 -0.00004 0.00268 -0.00121 152 18 C 1S -0.00416 0.01428 -0.00459 -0.00447 -0.00174 153 2S 0.00564 0.01442 0.01167 0.02680 0.01305 154 2PX 0.00681 -0.00368 0.01446 0.00287 0.00568 155 2PY 0.00694 -0.13495 0.00572 -0.13630 0.00677 156 2PZ 0.00738 0.02989 0.00685 -0.01220 0.01710 157 3S 0.02991 -0.03806 0.00894 0.01133 0.01337 158 3PX 0.00686 0.00894 0.00512 0.00026 -0.00164 159 3PY 0.01219 -0.01133 -0.00026 -0.04414 0.00717 160 3PZ 0.01710 0.01336 -0.00164 -0.00718 0.01078 161 4XX -0.00146 -0.00639 0.00113 -0.00590 0.00007 162 4YY 0.00000 0.01569 -0.00135 0.00732 -0.00087 163 4ZZ -0.00105 -0.00829 -0.00040 -0.00392 -0.00077 164 4XY 0.00197 0.00290 -0.00266 0.00009 0.00068 165 4XZ -0.00034 0.00036 -0.00007 -0.00007 0.00120 166 4YZ -0.01121 0.00346 0.00039 0.00087 -0.00394 167 19 H 1S 0.00227 0.00488 0.02034 -0.00614 -0.00643 168 2S 0.01219 -0.00241 0.03004 -0.00351 -0.00952 169 20 H 1S 0.01480 0.02404 0.00374 -0.00306 0.01475 170 2S 0.01473 0.02173 -0.00032 0.00427 0.01617 171 21 O 1S 0.00556 -0.02013 0.00338 -0.00810 -0.00134 172 2S -0.01027 0.04187 -0.00596 0.01232 0.00471 173 2PX 0.00162 0.02137 -0.01149 0.02826 -0.02000 174 2PY 0.01296 0.11772 -0.01703 0.08228 -0.00968 175 2PZ -0.00905 0.01166 -0.01065 0.01987 0.00610 176 3S -0.04356 0.07239 -0.02062 0.04692 -0.00841 177 3PX 0.00527 0.01636 -0.00940 0.01801 -0.01200 178 3PY 0.01163 0.08207 -0.01050 0.05841 -0.00594 179 3PZ -0.00855 0.00921 -0.00861 0.01588 0.00355 180 4XX 0.00118 0.00036 0.00044 -0.00204 0.00132 181 4YY 0.00068 -0.00604 0.00073 -0.00421 0.00076 182 4ZZ 0.00167 -0.00124 0.00014 -0.00144 -0.00032 183 4XY 0.00047 -0.00040 0.00123 0.00119 0.00117 184 4XZ 0.00092 -0.00026 0.00069 -0.00001 0.00027 185 4YZ 0.00026 0.00085 0.00079 0.00136 -0.00037 186 22 H 1S 0.01937 -0.05137 -0.00122 -0.01887 0.00386 187 2S 0.03288 -0.05061 -0.00780 -0.02234 0.00787 188 23 H 1S -0.25304 0.11080 -0.01349 -0.03588 -0.09139 189 2S -0.21712 0.03413 -0.00626 -0.03082 -0.07239 116 117 118 119 120 116 4XX 0.00336 117 4YY -0.00092 0.00183 118 4ZZ -0.00137 -0.00037 0.00221 119 4XY -0.00041 0.00002 0.00020 0.00129 120 4XZ 0.00032 -0.00032 0.00026 -0.00052 0.00187 121 4YZ -0.00052 -0.00026 0.00055 0.00020 -0.00018 122 16 O 1S -0.00578 0.00129 0.00202 0.00461 -0.00426 123 2S 0.01420 -0.00292 -0.00408 -0.01038 0.00958 124 2PX -0.00479 0.00995 -0.00280 0.01008 -0.02524 125 2PY 0.01417 -0.01444 0.00006 0.01495 0.00693 126 2PZ -0.03038 0.00548 0.02385 0.00627 0.01220 127 3S 0.01455 0.00138 -0.00701 -0.01561 0.01054 128 3PX -0.00084 0.00611 -0.00409 0.00501 -0.01689 129 3PY 0.01068 -0.01026 -0.00058 0.00884 0.00516 130 3PZ -0.02111 0.00364 0.01668 0.00260 0.01009 131 4XX -0.00006 -0.00040 0.00012 -0.00026 0.00029 132 4YY 0.00075 -0.00067 -0.00004 0.00111 0.00014 133 4ZZ -0.00059 0.00009 0.00052 0.00001 -0.00042 134 4XY -0.00022 0.00027 0.00021 0.00015 -0.00112 135 4XZ 0.00034 -0.00022 -0.00011 -0.00023 0.00003 136 4YZ -0.00091 -0.00004 0.00101 0.00023 0.00048 137 17 C 1S 0.00015 0.00103 -0.00126 -0.00199 0.00025 138 2S 0.00013 -0.00289 0.00283 0.00468 -0.00014 139 2PX -0.00350 0.00370 -0.00312 -0.00543 -0.00203 140 2PY 0.00218 0.00182 -0.00490 -0.00848 0.00015 141 2PZ -0.00147 0.00285 -0.00240 -0.00539 -0.00171 142 3S -0.00221 -0.00284 0.00379 0.00422 -0.00202 143 3PX -0.00008 0.00180 -0.00264 -0.00238 -0.00104 144 3PY 0.00421 -0.00077 -0.00321 -0.00289 0.00129 145 3PZ -0.00241 0.00131 0.00089 -0.00186 0.00210 146 4XX -0.00029 -0.00009 0.00016 0.00001 0.00091 147 4YY -0.00054 0.00027 0.00054 -0.00003 -0.00003 148 4ZZ 0.00103 -0.00007 -0.00096 -0.00019 -0.00076 149 4XY 0.00005 -0.00042 0.00044 0.00022 0.00083 150 4XZ 0.00062 -0.00023 -0.00025 0.00033 0.00024 151 4YZ 0.00098 -0.00035 -0.00043 0.00045 -0.00031 152 18 C 1S 0.00286 -0.00751 0.00234 0.00033 0.00033 153 2S -0.00675 0.01372 -0.00572 -0.00107 -0.00077 154 2PX 0.00020 0.00025 -0.00016 0.00740 -0.00001 155 2PY 0.01294 -0.01284 0.00877 -0.00120 0.00122 156 2PZ -0.00146 0.00000 -0.00105 -0.00197 -0.00034 157 3S -0.00639 0.01569 -0.00829 -0.00290 0.00036 158 3PX 0.00113 -0.00135 -0.00040 0.00265 -0.00007 159 3PY 0.00590 -0.00732 0.00392 0.00009 0.00006 160 3PZ 0.00007 -0.00087 -0.00077 -0.00068 0.00120 161 4XX 0.00041 -0.00040 0.00027 0.00013 -0.00009 162 4YY -0.00040 0.00004 -0.00030 -0.00001 -0.00001 163 4ZZ 0.00027 -0.00030 0.00048 -0.00001 0.00019 164 4XY -0.00013 0.00001 0.00001 0.00022 -0.00049 165 4XZ -0.00009 -0.00001 0.00019 0.00049 0.00008 166 4YZ -0.00050 -0.00006 0.00051 -0.00006 0.00004 167 19 H 1S 0.00245 0.00013 -0.00287 -0.00122 -0.00299 168 2S 0.00635 0.00052 -0.00682 -0.00213 -0.00596 169 20 H 1S -0.00281 0.00036 0.00077 -0.00054 0.00161 170 2S -0.00395 0.00067 0.00207 -0.00108 0.00432 171 21 O 1S 0.00008 -0.00084 -0.00046 0.00009 0.00015 172 2S -0.00011 0.00114 0.00109 -0.00023 -0.00051 173 2PX 0.00061 -0.00151 -0.00144 -0.00661 0.00027 174 2PY 0.00229 -0.00260 -0.00074 -0.00335 0.00097 175 2PZ -0.00058 -0.00143 0.00197 -0.00187 0.00269 176 3S -0.00344 0.00234 0.00317 -0.00182 -0.00073 177 3PX -0.00019 -0.00024 -0.00102 -0.00402 0.00048 178 3PY 0.00178 -0.00178 -0.00110 -0.00182 0.00056 179 3PZ -0.00086 -0.00040 0.00151 -0.00049 0.00165 180 4XX -0.00012 0.00016 0.00003 -0.00013 0.00002 181 4YY 0.00007 -0.00009 0.00000 0.00046 0.00005 182 4ZZ 0.00031 -0.00019 -0.00009 -0.00012 -0.00015 183 4XY -0.00030 0.00051 -0.00024 0.00031 -0.00001 184 4XZ 0.00002 0.00022 -0.00015 -0.00003 -0.00005 185 4YZ -0.00006 0.00024 -0.00025 0.00008 -0.00010 186 22 H 1S 0.00232 0.00144 0.00008 0.00068 0.00049 187 2S 0.00411 -0.00243 0.00106 0.00133 0.00147 188 23 H 1S -0.01301 -0.00564 0.01571 0.00099 0.00091 189 2S -0.01183 -0.00417 0.01607 0.00042 0.00260 121 122 123 124 125 121 4YZ 0.00104 122 16 O 1S 0.00215 2.07574 123 2S -0.00476 -0.17678 0.49705 124 2PX 0.00648 -0.01564 0.03442 0.60703 125 2PY 0.00728 0.03786 -0.06829 -0.02623 0.66113 126 2PZ -0.00159 0.00181 -0.00986 -0.12478 -0.05420 127 3S -0.00872 -0.25002 0.59908 0.06706 -0.22064 128 3PX 0.00349 -0.00890 0.01922 0.36992 -0.03439 129 3PY 0.00419 0.02527 -0.04611 -0.04155 0.42585 130 3PZ -0.00137 0.00162 -0.00863 -0.12902 -0.05721 131 4XX -0.00022 -0.01614 -0.00110 -0.01576 -0.00383 132 4YY 0.00054 -0.01239 -0.00876 0.00305 0.03945 133 4ZZ 0.00035 -0.01251 -0.00869 0.00421 -0.00491 134 4XY 0.00015 -0.00175 0.00385 0.02484 -0.01038 135 4XZ 0.00025 -0.00345 0.00735 0.00173 0.00087 136 4YZ -0.00004 -0.00123 0.00245 -0.00419 0.00037 137 17 C 1S -0.00092 0.00396 -0.00794 -0.02471 -0.06120 138 2S 0.00220 -0.00221 0.00431 0.04925 0.13499 139 2PX -0.00298 0.01679 -0.04138 -0.05150 -0.14852 140 2PY -0.00440 0.02924 -0.06925 -0.12555 -0.22014 141 2PZ -0.00159 0.01443 -0.03436 -0.05262 -0.13685 142 3S 0.00217 0.02845 -0.07198 0.02769 0.09671 143 3PX -0.00113 -0.00403 0.00868 -0.00610 -0.05408 144 3PY -0.00214 0.00279 -0.00234 -0.04836 -0.01075 145 3PZ -0.00105 -0.00200 0.00446 -0.04816 -0.04757 146 4XX -0.00016 0.00274 -0.00596 -0.02190 0.00158 147 4YY -0.00009 -0.00629 0.01486 0.01473 -0.00439 148 4ZZ 0.00016 0.00218 -0.00420 0.00506 -0.00035 149 4XY 0.00004 -0.00411 0.00962 -0.00613 0.02045 150 4XZ 0.00017 -0.00157 0.00387 0.00059 0.01208 151 4YZ 0.00023 -0.00483 0.01152 0.01726 0.02132 152 18 C 1S 0.00065 -0.00109 0.00446 -0.00594 0.02072 153 2S -0.00081 0.00490 -0.01209 0.01464 -0.04595 154 2PX -0.00226 0.00673 -0.01837 -0.01305 -0.02908 155 2PY -0.00044 0.00008 0.01144 -0.04711 0.07000 156 2PZ 0.01121 0.00556 -0.01027 0.00162 -0.01295 157 3S -0.00346 -0.02013 0.04187 0.02135 -0.11772 158 3PX -0.00038 0.00338 -0.00596 -0.01149 0.01703 159 3PY 0.00087 0.00810 -0.01232 -0.02826 0.08228 160 3PZ 0.00394 -0.00134 0.00471 -0.02001 0.00969 161 4XX 0.00050 0.00008 -0.00011 0.00061 -0.00229 162 4YY 0.00006 -0.00084 0.00114 -0.00151 0.00260 163 4ZZ -0.00051 -0.00046 0.00109 -0.00144 0.00074 164 4XY -0.00006 -0.00009 0.00023 0.00661 -0.00335 165 4XZ -0.00004 0.00015 -0.00051 0.00027 -0.00097 166 4YZ 0.00068 0.00020 -0.00037 0.00322 -0.00140 167 19 H 1S 0.00058 0.00810 -0.01794 0.01601 -0.01283 168 2S 0.00077 0.00315 -0.00562 0.05991 -0.02728 169 20 H 1S -0.00104 0.01144 -0.02754 -0.05563 -0.01366 170 2S -0.00172 0.00766 -0.01929 -0.09605 -0.03260 171 21 O 1S -0.00020 0.00092 -0.00153 -0.00556 0.01198 172 2S 0.00037 -0.00153 0.00309 0.01077 -0.03071 173 2PX -0.00322 -0.00556 0.01077 -0.02036 0.00013 174 2PY -0.00140 -0.01197 0.03070 -0.00013 0.13283 175 2PZ -0.00172 -0.00872 0.01756 0.01060 0.00995 176 3S 0.00041 -0.01361 0.02773 0.04076 -0.06428 177 3PX -0.00164 -0.00769 0.01664 -0.01670 -0.00146 178 3PY -0.00092 -0.00533 0.01397 0.00253 0.10450 179 3PZ -0.00148 -0.00950 0.01962 0.01732 0.00586 180 4XX 0.00009 0.00054 -0.00096 -0.00282 -0.00314 181 4YY 0.00017 0.00035 -0.00116 0.00042 0.00277 182 4ZZ -0.00028 -0.00031 0.00084 0.00006 -0.00089 183 4XY 0.00014 0.00079 -0.00193 0.00062 -0.00383 184 4XZ -0.00022 0.00012 -0.00048 -0.00111 -0.00271 185 4YZ 0.00002 0.00055 -0.00122 -0.00017 -0.00068 186 22 H 1S -0.00763 -0.00256 0.00644 -0.01343 0.01110 187 2S -0.00695 -0.00307 0.00769 -0.03091 0.03156 188 23 H 1S 0.01062 0.01257 -0.02759 -0.00099 0.00829 189 2S 0.00863 0.01246 -0.02644 -0.00789 0.00466 126 127 128 129 130 126 2PZ 0.76255 127 3S 0.01499 0.78384 128 3PX -0.14689 0.03899 0.23654 129 3PY -0.05543 -0.14325 -0.03462 0.27757 130 3PZ 0.51400 0.01160 -0.12492 -0.04836 0.35366 131 4XX 0.00195 -0.00247 -0.00905 -0.00150 0.00268 132 4YY -0.00534 -0.01941 0.00096 0.02494 -0.00520 133 4ZZ 0.00011 -0.01015 0.00270 -0.00335 -0.00009 134 4XY -0.00344 0.00645 0.01493 -0.00748 -0.00381 135 4XZ -0.01092 0.00733 0.00180 0.00085 -0.00717 136 4YZ 0.02935 0.00258 -0.00529 -0.00053 0.01917 137 17 C 1S -0.02480 0.02194 -0.00610 -0.03574 -0.00808 138 2S 0.05063 -0.05773 0.01380 0.07826 0.01755 139 2PX -0.05334 -0.02485 -0.03272 -0.08407 -0.01593 140 2PY -0.13622 -0.03649 -0.04765 -0.13279 -0.06874 141 2PZ -0.04649 -0.02565 -0.01392 -0.08219 -0.04172 142 3S 0.03548 -0.13644 0.00388 0.05699 0.01008 143 3PX -0.03987 0.01805 -0.00239 -0.03094 -0.02015 144 3PY -0.07196 0.00584 -0.01920 -0.00146 -0.04228 145 3PZ 0.04311 0.01390 -0.02758 -0.02848 0.02795 146 4XX 0.00868 -0.00889 -0.01434 0.00195 0.00804 147 4YY 0.01706 0.02372 0.00800 -0.00376 0.01128 148 4ZZ -0.02864 -0.00805 0.00573 0.00000 -0.02077 149 4XY 0.01823 0.00740 -0.00691 0.01279 0.01159 150 4XZ -0.00475 0.00167 0.00050 0.00732 -0.00361 151 4YZ -0.01352 0.01042 0.01079 0.01383 -0.01131 152 18 C 1S -0.00188 -0.00358 -0.00420 0.01475 -0.00219 153 2S 0.00381 -0.01124 0.01289 -0.03571 0.00384 154 2PX -0.00479 -0.03150 -0.00875 -0.01940 -0.00490 155 2PY -0.03140 -0.03249 -0.03326 0.05646 -0.02559 156 2PZ -0.00906 -0.04356 0.00527 -0.01162 -0.00855 157 3S 0.01166 0.07238 0.01635 -0.08207 0.00921 158 3PX -0.01065 -0.02063 -0.00940 0.01050 -0.00862 159 3PY -0.01987 -0.04692 -0.01801 0.05841 -0.01588 160 3PZ 0.00610 -0.00842 -0.01201 0.00595 0.00355 161 4XX -0.00058 -0.00344 -0.00019 -0.00178 -0.00086 162 4YY -0.00143 0.00234 -0.00024 0.00178 -0.00040 163 4ZZ 0.00198 0.00317 -0.00102 0.00110 0.00151 164 4XY 0.00187 0.00182 0.00402 -0.00182 0.00049 165 4XZ 0.00269 -0.00073 0.00048 -0.00056 0.00165 166 4YZ 0.00172 -0.00041 0.00164 -0.00092 0.00148 167 19 H 1S -0.07975 -0.04355 0.02007 -0.00880 -0.06953 168 2S -0.17709 -0.02084 0.05555 -0.01754 -0.13412 169 20 H 1S 0.03177 -0.04436 -0.04530 -0.00455 0.03198 170 2S 0.07562 -0.01816 -0.06916 -0.01536 0.06598 171 21 O 1S -0.00872 -0.01361 -0.00769 0.00533 -0.00949 172 2S 0.01756 0.02773 0.01664 -0.01397 0.01962 173 2PX 0.01060 0.04076 -0.01670 -0.00253 0.01732 174 2PY -0.00994 0.06427 0.00146 0.10450 -0.00585 175 2PZ -0.00760 0.06759 0.02525 0.01660 0.00001 176 3S 0.06758 0.08974 0.03322 -0.03357 0.05616 177 3PX 0.02525 0.03322 -0.01515 -0.00371 0.02225 178 3PY -0.01659 0.03357 0.00371 0.07947 -0.01084 179 3PZ 0.00001 0.05616 0.02225 0.01085 0.00359 180 4XX 0.00008 -0.00189 -0.00161 -0.00162 0.00041 181 4YY 0.00107 -0.00574 -0.00043 0.00040 0.00014 182 4ZZ -0.00471 0.00124 0.00051 -0.00025 -0.00356 183 4XY -0.00054 -0.00248 0.00099 -0.00289 -0.00072 184 4XZ -0.00103 -0.00044 -0.00063 -0.00170 -0.00057 185 4YZ -0.00139 -0.00219 -0.00076 -0.00080 -0.00069 186 22 H 1S -0.00170 0.01881 -0.00889 0.01048 -0.00061 187 2S 0.00535 0.02035 -0.02054 0.02585 0.00379 188 23 H 1S 0.06433 -0.06165 -0.01118 0.00311 0.05337 189 2S 0.11846 -0.05264 -0.02156 -0.00147 0.08780 131 132 133 134 135 131 4XX 0.00107 132 4YY -0.00028 0.00280 133 4ZZ 0.00000 -0.00007 0.00072 134 4XY -0.00042 -0.00039 0.00028 0.00151 135 4XZ 0.00005 -0.00002 0.00002 0.00010 0.00050 136 4YZ 0.00005 -0.00003 0.00006 -0.00002 -0.00036 137 17 C 1S 0.00010 -0.00706 0.00003 -0.00291 -0.00128 138 2S -0.00082 0.01316 0.00008 0.00542 0.00176 139 2PX 0.01035 -0.01106 -0.00091 0.00405 0.00246 140 2PY 0.00287 -0.00936 0.00021 -0.00151 -0.00103 141 2PZ 0.00021 -0.01015 0.00802 -0.00328 0.00249 142 3S 0.00038 0.00980 0.00232 0.00418 0.00071 143 3PX 0.00348 -0.00390 -0.00081 0.00190 0.00162 144 3PY 0.00090 -0.00040 -0.00111 -0.00179 0.00025 145 3PZ 0.00084 -0.00374 0.00171 -0.00214 0.00051 146 4XX 0.00106 -0.00001 -0.00048 -0.00070 -0.00013 147 4YY -0.00068 -0.00038 -0.00031 0.00053 -0.00029 148 4ZZ -0.00034 0.00008 0.00065 -0.00004 0.00047 149 4XY 0.00006 0.00071 -0.00021 -0.00056 0.00001 150 4XZ -0.00039 0.00090 -0.00026 -0.00029 0.00001 151 4YZ -0.00035 0.00099 -0.00029 0.00034 0.00044 152 18 C 1S 0.00009 0.00135 0.00042 0.00056 0.00009 153 2S 0.00025 -0.00162 0.00019 -0.00100 -0.00010 154 2PX 0.00068 -0.00108 -0.00084 -0.00125 0.00046 155 2PY 0.00329 0.00366 0.00328 0.00618 -0.00047 156 2PZ 0.00118 0.00068 0.00167 -0.00047 0.00092 157 3S 0.00036 -0.00604 -0.00124 0.00040 -0.00026 158 3PX 0.00044 0.00073 0.00014 -0.00123 0.00069 159 3PY 0.00204 0.00421 0.00144 0.00119 0.00001 160 3PZ 0.00132 0.00076 -0.00032 -0.00117 0.00027 161 4XX -0.00012 0.00007 0.00031 0.00030 0.00002 162 4YY 0.00016 -0.00009 -0.00019 -0.00051 0.00022 163 4ZZ 0.00003 0.00000 -0.00009 0.00024 -0.00015 164 4XY 0.00013 -0.00046 0.00012 0.00031 0.00003 165 4XZ 0.00002 0.00005 -0.00015 0.00001 -0.00005 166 4YZ -0.00009 -0.00017 0.00028 0.00014 0.00022 167 19 H 1S -0.00188 0.00043 0.00544 0.00027 0.00286 168 2S -0.00336 -0.00099 0.00538 0.00093 0.00339 169 20 H 1S 0.00710 -0.00035 -0.00233 0.00251 0.00102 170 2S 0.00693 -0.00289 -0.00294 -0.00063 -0.00034 171 21 O 1S 0.00054 0.00035 -0.00031 -0.00079 0.00012 172 2S -0.00096 -0.00116 0.00084 0.00193 -0.00048 173 2PX -0.00282 0.00042 0.00006 -0.00062 -0.00111 174 2PY 0.00314 -0.00277 0.00090 -0.00383 0.00271 175 2PZ 0.00008 0.00107 -0.00471 0.00054 -0.00103 176 3S -0.00189 -0.00574 0.00124 0.00248 -0.00044 177 3PX -0.00161 -0.00043 0.00051 -0.00099 -0.00063 178 3PY 0.00162 -0.00040 0.00025 -0.00289 0.00170 179 3PZ 0.00041 0.00014 -0.00356 0.00072 -0.00057 180 4XX 0.00042 -0.00026 0.00004 0.00010 0.00005 181 4YY -0.00026 0.00085 -0.00017 0.00011 -0.00013 182 4ZZ 0.00004 -0.00017 0.00012 0.00004 0.00007 183 4XY -0.00010 -0.00011 -0.00004 -0.00025 -0.00004 184 4XZ 0.00005 -0.00013 0.00007 0.00004 0.00003 185 4YZ 0.00001 -0.00013 0.00005 -0.00014 0.00003 186 22 H 1S 0.00053 0.00028 -0.00111 0.00111 -0.00115 187 2S 0.00097 0.00120 -0.00211 0.00032 -0.00139 188 23 H 1S 0.00139 -0.00007 0.00561 0.00167 0.00447 189 2S -0.00017 0.00023 0.00503 0.00190 0.00191 136 137 138 139 140 136 4YZ 0.00134 137 17 C 1S -0.00381 2.04971 138 2S 0.00699 -0.06451 0.34151 139 2PX -0.00546 -0.01449 0.02655 0.42272 140 2PY -0.00608 0.00000 0.00000 0.00000 0.29840 141 2PZ 0.00242 -0.01345 0.01994 -0.04016 -0.00001 142 3S 0.00533 -0.14871 0.25562 0.04025 0.00000 143 3PX -0.00271 -0.00760 0.01782 0.15693 0.00000 144 3PY -0.00272 0.00000 0.00000 0.00000 0.07145 145 3PZ 0.00320 -0.01398 0.02521 -0.00687 0.00000 146 4XX 0.00005 -0.01769 0.00027 0.02262 0.00000 147 4YY 0.00058 -0.01315 -0.01013 -0.01677 0.00000 148 4ZZ -0.00085 -0.01728 -0.00125 -0.00701 0.00000 149 4XY 0.00077 0.00000 0.00000 0.00000 -0.02211 150 4XZ -0.00018 0.00059 -0.00098 -0.01417 0.00000 151 4YZ -0.00037 0.00000 0.00000 0.00000 -0.01934 152 18 C 1S 0.00049 -0.00308 0.00554 -0.01138 0.00175 153 2S -0.00128 0.00579 -0.01478 0.02843 -0.00516 154 2PX -0.00149 0.00778 -0.01911 0.03163 -0.04267 155 2PY 0.00354 -0.01124 0.03452 -0.02053 -0.02458 156 2PZ -0.00026 0.00495 -0.01148 0.02104 -0.03250 157 3S -0.00085 0.00767 -0.01099 0.04659 0.01773 158 3PX -0.00079 0.00446 -0.00642 0.01639 -0.03934 159 3PY 0.00136 -0.00850 0.02019 -0.00777 -0.02952 160 3PZ 0.00037 0.00220 -0.00013 0.01245 -0.01589 161 4XX 0.00006 0.00015 0.00013 -0.00350 -0.00218 162 4YY -0.00024 0.00103 -0.00289 0.00370 -0.00182 163 4ZZ 0.00025 -0.00126 0.00283 -0.00312 0.00489 164 4XY 0.00008 0.00199 -0.00468 0.00543 -0.00848 165 4XZ 0.00010 0.00025 -0.00014 -0.00203 -0.00015 166 4YZ 0.00002 0.00092 -0.00220 0.00298 -0.00440 167 19 H 1S 0.00141 -0.05888 0.11962 -0.05276 -0.00001 168 2S -0.00386 -0.00967 0.02950 -0.06764 -0.00001 169 20 H 1S 0.00019 -0.05956 0.12483 0.26675 0.00000 170 2S 0.00095 -0.01409 0.03993 0.21452 0.00000 171 21 O 1S -0.00055 0.00396 -0.00221 0.01679 -0.02924 172 2S 0.00122 -0.00794 0.00431 -0.04138 0.06926 173 2PX 0.00017 -0.02470 0.04924 -0.05149 0.12555 174 2PY -0.00068 0.06120 -0.13499 0.14853 -0.22017 175 2PZ 0.00139 -0.02479 0.05062 -0.05332 0.13621 176 3S 0.00219 0.02194 -0.05773 -0.02484 0.03649 177 3PX 0.00076 -0.00610 0.01380 -0.03272 0.04765 178 3PY -0.00080 0.03574 -0.07827 0.08407 -0.13281 179 3PZ 0.00069 -0.00808 0.01754 -0.01592 0.06873 180 4XX -0.00001 0.00010 -0.00082 0.01035 -0.00287 181 4YY 0.00013 -0.00706 0.01316 -0.01106 0.00936 182 4ZZ -0.00005 0.00003 0.00008 -0.00091 -0.00022 183 4XY -0.00014 0.00291 -0.00542 -0.00405 -0.00151 184 4XZ -0.00003 -0.00128 0.00176 0.00246 0.00103 185 4YZ -0.00031 0.00381 -0.00698 0.00546 -0.00608 186 22 H 1S 0.00068 -0.00579 0.01552 -0.01446 0.02640 187 2S 0.00120 -0.00715 0.01918 -0.02194 0.02998 188 23 H 1S 0.00261 -0.00579 0.01552 -0.01446 -0.02640 189 2S 0.00483 -0.00715 0.01918 -0.02195 -0.02998 141 142 143 144 145 141 2PZ 0.42337 142 3S 0.05649 0.22657 143 3PX -0.01726 0.01237 0.06349 144 3PY 0.00000 0.00000 0.00000 0.02926 145 3PZ 0.13624 0.02742 -0.00433 0.00000 0.05828 146 4XX -0.01138 0.00191 0.00714 0.00000 -0.00036 147 4YY -0.01527 -0.01227 -0.00573 0.00000 -0.00376 148 4ZZ 0.02537 0.00272 -0.00144 0.00000 0.00347 149 4XY 0.00000 0.00000 0.00000 -0.00413 0.00000 150 4XZ -0.00820 -0.00342 -0.00447 0.00000 -0.00334 151 4YZ 0.00000 0.00000 0.00000 -0.00171 0.00000 152 18 C 1S -0.00675 0.00986 -0.00954 0.00159 -0.00497 153 2S 0.01580 -0.01174 0.01603 -0.00393 0.00886 154 2PX 0.02352 -0.02933 0.01373 -0.03516 0.02024 155 2PY -0.02122 0.05254 -0.01912 0.00002 -0.01803 156 2PZ 0.00368 -0.02243 0.01505 -0.03106 -0.00171 157 3S 0.02697 -0.00156 0.02006 0.00522 0.01291 158 3PX 0.02183 -0.00455 0.00783 -0.01618 0.00180 159 3PY -0.00643 0.02744 -0.00698 -0.00024 -0.00828 160 3PZ -0.00537 -0.00203 0.00531 -0.00871 0.00004 161 4XX -0.00147 -0.00221 -0.00008 -0.00421 -0.00242 162 4YY 0.00285 -0.00283 0.00180 0.00077 0.00131 163 4ZZ -0.00240 0.00379 -0.00264 0.00321 0.00089 164 4XY 0.00539 -0.00422 0.00238 -0.00289 0.00186 165 4XZ -0.00171 -0.00202 -0.00104 -0.00130 0.00210 166 4YZ 0.00159 -0.00217 0.00113 -0.00214 0.00105 167 19 H 1S 0.27012 0.11442 -0.01417 0.00000 0.07951 168 2S 0.23463 0.03764 -0.01496 0.00000 0.04586 169 20 H 1S -0.08160 0.10268 0.09793 0.00000 -0.00703 170 2S -0.08770 0.03291 0.07334 0.00000 -0.00367 171 21 O 1S 0.01443 0.02845 -0.00403 -0.00279 -0.00200 172 2S -0.03435 -0.07198 0.00868 0.00234 0.00446 173 2PX -0.05261 0.02769 -0.00610 0.04837 -0.04815 174 2PY 0.13683 -0.09671 0.05409 -0.01076 0.04757 175 2PZ -0.04646 0.03547 -0.03986 0.07195 0.04313 176 3S -0.02565 -0.13644 0.01805 -0.00584 0.01390 177 3PX -0.01391 0.00388 -0.00239 0.01920 -0.02758 178 3PY 0.08218 -0.05699 0.03095 -0.00147 0.02848 179 3PZ -0.04170 0.01007 -0.02015 0.04227 0.02796 180 4XX 0.00021 0.00038 0.00348 -0.00090 0.00084 181 4YY -0.01014 0.00981 -0.00390 0.00040 -0.00374 182 4ZZ 0.00802 0.00232 -0.00081 0.00111 0.00171 183 4XY 0.00328 -0.00418 -0.00190 -0.00179 0.00214 184 4XZ 0.00249 0.00071 0.00162 -0.00025 0.00051 185 4YZ -0.00242 -0.00533 0.00271 -0.00272 -0.00320 186 22 H 1S -0.01198 0.02598 -0.01226 0.02377 0.00099 187 2S -0.02583 0.02598 -0.01712 0.02557 0.00145 188 23 H 1S -0.01198 0.02598 -0.01226 -0.02377 0.00098 189 2S -0.02584 0.02598 -0.01712 -0.02557 0.00145 146 147 148 149 150 146 4XX 0.00328 147 4YY -0.00122 0.00365 148 4ZZ -0.00162 -0.00163 0.00373 149 4XY 0.00000 0.00000 0.00000 0.00264 150 4XZ -0.00044 0.00044 0.00019 0.00000 0.00101 151 4YZ 0.00000 0.00000 0.00000 0.00092 0.00000 152 18 C 1S -0.00198 0.00179 -0.00058 0.00084 0.00016 153 2S 0.00432 -0.00404 0.00115 -0.00159 0.00001 154 2PX 0.00993 -0.01062 0.00319 -0.00408 0.00332 155 2PY 0.00069 -0.00488 0.00150 0.00164 -0.00041 156 2PZ 0.00606 -0.00510 0.00138 -0.00178 0.00147 157 3S 0.00425 -0.00352 -0.00025 -0.00173 -0.00224 158 3PX 0.00116 -0.00587 0.00534 0.00294 0.00109 159 3PY -0.00006 -0.00242 0.00123 0.00302 -0.00027 160 3PZ 0.00422 -0.00247 -0.00124 0.00037 0.00019 161 4XX -0.00029 -0.00054 0.00103 -0.00005 0.00062 162 4YY -0.00009 0.00027 -0.00007 0.00042 -0.00023 163 4ZZ 0.00016 0.00054 -0.00096 -0.00044 -0.00025 164 4XY -0.00001 0.00003 0.00019 0.00022 -0.00033 165 4XZ 0.00091 -0.00003 -0.00076 -0.00083 0.00024 166 4YZ 0.00016 0.00009 -0.00016 0.00004 -0.00017 167 19 H 1S -0.01143 -0.01335 0.02157 0.00000 -0.00276 168 2S -0.01640 -0.01080 0.02668 0.00000 -0.00013 169 20 H 1S 0.01983 -0.01192 -0.01131 0.00000 -0.00766 170 2S 0.02034 -0.00680 -0.01479 0.00000 -0.00633 171 21 O 1S 0.00274 -0.00629 0.00218 0.00411 -0.00157 172 2S -0.00596 0.01486 -0.00420 -0.00962 0.00387 173 2PX -0.02190 0.01473 0.00505 0.00613 0.00059 174 2PY -0.00158 0.00439 0.00036 0.02045 -0.01207 175 2PZ 0.00868 0.01706 -0.02864 -0.01823 -0.00476 176 3S -0.00889 0.02372 -0.00805 -0.00740 0.00166 177 3PX -0.01434 0.00800 0.00572 0.00692 0.00050 178 3PY -0.00195 0.00375 0.00000 0.01279 -0.00732 179 3PZ 0.00804 0.01128 -0.02076 -0.01158 -0.00361 180 4XX 0.00106 -0.00068 -0.00034 -0.00006 -0.00039 181 4YY -0.00001 -0.00038 0.00008 -0.00071 0.00090 182 4ZZ -0.00048 -0.00031 0.00065 0.00021 -0.00026 183 4XY 0.00070 -0.00053 0.00004 -0.00056 0.00029 184 4XZ -0.00013 -0.00029 0.00047 -0.00001 0.00001 185 4YZ -0.00005 -0.00058 0.00085 0.00077 0.00018 186 22 H 1S -0.00041 0.00122 -0.00252 -0.00084 -0.00091 187 2S 0.00121 0.00233 -0.00529 -0.00150 -0.00060 188 23 H 1S -0.00041 0.00122 -0.00252 0.00084 -0.00091 189 2S 0.00121 0.00233 -0.00529 0.00150 -0.00060 151 152 153 154 155 151 4YZ 0.00290 152 18 C 1S -0.00003 2.05238 153 2S -0.00011 -0.05881 0.32844 154 2PX 0.00027 0.01342 -0.02700 0.33722 155 2PY 0.00279 0.00314 -0.00489 -0.03122 0.40982 156 2PZ -0.00054 0.00984 -0.01368 -0.04071 -0.02467 157 3S 0.00074 -0.19344 0.28563 -0.06022 -0.03594 158 3PX 0.00004 0.01798 -0.03483 0.10394 -0.01624 159 3PY 0.00268 0.01354 -0.01287 -0.02811 0.16586 160 3PZ 0.00121 -0.00347 -0.01041 -0.02460 -0.00925 161 4XX -0.00098 -0.01362 -0.00741 0.01032 0.00902 162 4YY 0.00035 -0.01456 -0.00627 -0.00261 -0.01858 163 4ZZ 0.00043 -0.01654 -0.00116 -0.00179 0.01230 164 4XY 0.00045 0.00058 -0.00106 0.00933 0.00079 165 4XZ 0.00031 0.00013 0.00002 0.01842 0.00060 166 4YZ 0.00023 0.00210 -0.00430 0.00059 -0.00182 167 19 H 1S 0.00000 -0.00118 0.00282 0.00756 0.00309 168 2S 0.00000 -0.00055 0.00176 0.00214 -0.00426 169 20 H 1S 0.00000 -0.00612 0.01423 0.02794 0.00571 170 2S 0.00000 -0.00600 0.01427 0.04139 -0.00389 171 21 O 1S 0.00483 0.00373 -0.00591 -0.03097 -0.00578 172 2S -0.01151 -0.00729 0.00825 0.07068 0.02101 173 2PX -0.01726 0.05750 -0.11578 -0.26701 -0.09654 174 2PY 0.02132 0.02217 -0.04222 -0.09396 -0.00888 175 2PZ 0.01353 0.02143 -0.04805 -0.11988 -0.03147 176 3S -0.01042 0.02128 -0.02778 0.05843 -0.02858 177 3PX -0.01079 0.02509 -0.05619 -0.15661 -0.05820 178 3PY 0.01383 0.01652 -0.03281 -0.07326 -0.01956 179 3PZ 0.01132 0.00810 -0.02052 -0.05219 -0.01852 180 4XX 0.00035 -0.00580 0.00928 0.00141 0.00753 181 4YY -0.00099 -0.00081 -0.00013 0.00380 -0.00024 182 4ZZ 0.00029 0.00002 -0.00177 -0.00228 0.00341 183 4XY 0.00034 -0.00430 0.00814 0.01290 -0.00510 184 4XZ -0.00044 -0.00351 0.00560 0.00420 0.00181 185 4YZ -0.00037 -0.00151 0.00298 0.00543 -0.00332 186 22 H 1S 0.00186 -0.05851 0.11575 0.00446 0.10815 187 2S 0.00270 -0.01276 0.02894 0.02118 0.09428 188 23 H 1S -0.00186 0.01005 -0.02227 -0.00849 0.03211 189 2S -0.00270 0.01224 -0.02249 -0.00743 0.05653 156 157 158 159 160 156 2PZ 0.41112 157 3S -0.02063 0.33644 158 3PX -0.01499 -0.04181 0.05438 159 3PY -0.00736 -0.03836 -0.00724 0.08237 160 3PZ 0.15445 0.00508 -0.00822 -0.00221 0.06707 161 4XX 0.01753 -0.01155 0.00480 0.00249 0.00392 162 4YY -0.00146 -0.00364 0.00080 -0.00501 0.00023 163 4ZZ -0.01764 0.00298 -0.00271 0.00380 -0.00499 164 4XY 0.00046 -0.00350 0.00293 0.00074 -0.00063 165 4XZ 0.00039 -0.00314 0.00182 -0.00067 -0.00023 166 4YZ 0.01358 -0.00597 0.00008 -0.00035 0.00459 167 19 H 1S 0.00227 0.00488 0.02034 0.00615 -0.00642 168 2S 0.01219 -0.00242 0.03004 0.00351 -0.00952 169 20 H 1S 0.01480 0.02404 0.00374 0.00306 0.01474 170 2S 0.01473 0.02173 -0.00032 -0.00427 0.01617 171 21 O 1S -0.01779 0.04089 0.00223 -0.00714 0.00925 172 2S 0.04079 -0.10185 -0.00930 0.01618 -0.02139 173 2PX -0.13534 -0.08259 -0.03534 -0.01876 -0.05836 174 2PY -0.03996 -0.07119 -0.00686 0.04462 -0.01317 175 2PZ -0.04775 0.00486 -0.12149 -0.01466 0.01270 176 3S 0.04290 -0.16131 -0.01967 0.00313 -0.03161 177 3PX -0.06445 -0.03685 -0.01048 -0.00995 -0.02938 178 3PY -0.03482 -0.04949 -0.00783 0.02486 -0.01084 179 3PZ -0.04081 0.01287 -0.07471 -0.00972 0.00599 180 4XX 0.00679 0.00853 -0.00090 0.00283 0.00310 181 4YY 0.00152 0.00238 0.00130 -0.00201 0.00108 182 4ZZ -0.00895 0.00083 0.00077 0.00156 -0.00275 183 4XY 0.00709 0.00750 0.00182 -0.00375 0.00281 184 4XZ -0.00533 0.00306 0.00156 0.00058 -0.00306 185 4YZ 0.00092 0.00133 0.00505 -0.00132 -0.00065 186 22 H 1S -0.25303 0.11081 -0.01350 0.03589 -0.09139 187 2S -0.21712 0.03414 -0.00626 0.03082 -0.07239 188 23 H 1S 0.01938 -0.05137 -0.00123 0.01887 0.00386 189 2S 0.03288 -0.05061 -0.00780 0.02234 0.00787 161 162 163 164 165 161 4XX 0.00336 162 4YY -0.00092 0.00183 163 4ZZ -0.00137 -0.00037 0.00221 164 4XY 0.00041 -0.00002 -0.00020 0.00129 165 4XZ 0.00032 -0.00032 0.00026 0.00052 0.00187 166 4YZ 0.00052 0.00026 -0.00055 0.00020 0.00018 167 19 H 1S 0.00245 0.00013 -0.00287 0.00122 -0.00299 168 2S 0.00635 0.00052 -0.00682 0.00213 -0.00596 169 20 H 1S -0.00281 0.00036 0.00077 0.00054 0.00161 170 2S -0.00395 0.00067 0.00208 0.00108 0.00432 171 21 O 1S -0.00578 0.00129 0.00202 -0.00461 -0.00426 172 2S 0.01420 -0.00292 -0.00408 0.01038 0.00958 173 2PX -0.00479 0.00996 -0.00280 -0.01007 -0.02524 174 2PY -0.01417 0.01443 -0.00006 0.01495 -0.00692 175 2PZ -0.03038 0.00549 0.02385 -0.00627 0.01220 176 3S 0.01456 0.00137 -0.00701 0.01560 0.01054 177 3PX -0.00084 0.00611 -0.00410 -0.00501 -0.01689 178 3PY -0.01068 0.01026 0.00057 0.00885 -0.00516 179 3PZ -0.02111 0.00364 0.01668 -0.00260 0.01009 180 4XX -0.00006 -0.00040 0.00012 0.00026 0.00029 181 4YY 0.00075 -0.00067 -0.00004 -0.00111 0.00014 182 4ZZ -0.00059 0.00009 0.00052 -0.00001 -0.00042 183 4XY 0.00022 -0.00027 -0.00021 0.00015 0.00112 184 4XZ 0.00034 -0.00022 -0.00011 0.00023 0.00003 185 4YZ 0.00091 0.00004 -0.00101 0.00023 -0.00048 186 22 H 1S -0.01301 -0.00564 0.01571 -0.00099 0.00091 187 2S -0.01183 -0.00417 0.01607 -0.00042 0.00260 188 23 H 1S 0.00232 0.00144 0.00008 -0.00068 0.00049 189 2S 0.00411 -0.00243 0.00106 -0.00133 0.00147 166 167 168 169 170 166 4YZ 0.00104 167 19 H 1S -0.00058 0.22508 168 2S -0.00076 0.19515 0.21972 169 20 H 1S 0.00104 -0.04246 -0.09117 0.22416 170 2S 0.00172 -0.08066 -0.12042 0.17515 0.16265 171 21 O 1S -0.00215 0.00810 0.00315 0.01144 0.00766 172 2S 0.00476 -0.01794 -0.00562 -0.02754 -0.01929 173 2PX -0.00648 0.01601 0.05991 -0.05563 -0.09605 174 2PY 0.00728 0.01284 0.02730 0.01366 0.03259 175 2PZ 0.00159 -0.07974 -0.17709 0.03177 0.07562 176 3S 0.00872 -0.04355 -0.02084 -0.04436 -0.01816 177 3PX -0.00349 0.02007 0.05555 -0.04530 -0.06915 178 3PY 0.00419 0.00881 0.01756 0.00455 0.01536 179 3PZ 0.00137 -0.06953 -0.13412 0.03198 0.06598 180 4XX 0.00022 -0.00188 -0.00336 0.00710 0.00693 181 4YY -0.00054 0.00043 -0.00099 -0.00035 -0.00289 182 4ZZ -0.00035 0.00544 0.00538 -0.00233 -0.00294 183 4XY 0.00015 -0.00027 -0.00093 -0.00251 0.00063 184 4XZ -0.00025 0.00286 0.00339 0.00102 -0.00034 185 4YZ -0.00004 -0.00141 0.00386 -0.00019 -0.00095 186 22 H 1S -0.01063 -0.00898 -0.02501 0.00142 0.00291 187 2S -0.00864 -0.02129 -0.04425 0.00539 0.01237 188 23 H 1S 0.00763 -0.00898 -0.02501 0.00142 0.00291 189 2S 0.00695 -0.02129 -0.04425 0.00539 0.01237 171 172 173 174 175 171 21 O 1S 2.07574 172 2S -0.17678 0.49705 173 2PX -0.01565 0.03442 0.60703 174 2PY -0.03785 0.06829 0.02625 0.66111 175 2PZ 0.00180 -0.00986 -0.12478 0.05419 0.76256 176 3S -0.25002 0.59908 0.06706 0.22063 0.01502 177 3PX -0.00890 0.01922 0.36993 0.03441 -0.14688 178 3PY -0.02527 0.04611 0.04157 0.42583 0.05543 179 3PZ 0.00162 -0.00862 -0.12902 0.05721 0.51401 180 4XX -0.01614 -0.00110 -0.01576 0.00383 0.00195 181 4YY -0.01239 -0.00876 0.00305 -0.03945 -0.00534 182 4ZZ -0.01251 -0.00869 0.00422 0.00491 0.00010 183 4XY 0.00175 -0.00385 -0.02484 -0.01038 0.00343 184 4XZ -0.00345 0.00735 0.00172 -0.00087 -0.01092 185 4YZ 0.00123 -0.00245 0.00419 0.00037 -0.02935 186 22 H 1S 0.01257 -0.02759 -0.00099 -0.00829 0.06433 187 2S 0.01246 -0.02644 -0.00789 -0.00467 0.11846 188 23 H 1S -0.00256 0.00644 -0.01343 -0.01109 -0.00170 189 2S -0.00307 0.00770 -0.03091 -0.03156 0.00535 176 177 178 179 180 176 3S 0.78385 177 3PX 0.03899 0.23654 178 3PY 0.14325 0.03463 0.27756 179 3PZ 0.01162 -0.12491 0.04835 0.35368 180 4XX -0.00247 -0.00905 0.00150 0.00268 0.00107 181 4YY -0.01941 0.00096 -0.02494 -0.00520 -0.00028 182 4ZZ -0.01015 0.00270 0.00335 -0.00009 0.00000 183 4XY -0.00645 -0.01493 -0.00748 0.00381 0.00042 184 4XZ 0.00733 0.00180 -0.00085 -0.00717 0.00005 185 4YZ -0.00259 0.00529 -0.00053 -0.01917 -0.00005 186 22 H 1S -0.06165 -0.01119 -0.00312 0.05337 0.00139 187 2S -0.05264 -0.02156 0.00146 0.08780 -0.00017 188 23 H 1S 0.01881 -0.00889 -0.01048 -0.00061 0.00053 189 2S 0.02035 -0.02054 -0.02585 0.00379 0.00097 181 182 183 184 185 181 4YY 0.00280 182 4ZZ -0.00007 0.00072 183 4XY 0.00039 -0.00028 0.00151 184 4XZ -0.00002 0.00002 -0.00010 0.00050 185 4YZ 0.00003 -0.00006 -0.00002 0.00036 0.00134 186 22 H 1S -0.00007 0.00561 -0.00167 0.00447 -0.00261 187 2S 0.00023 0.00503 -0.00190 0.00191 -0.00483 188 23 H 1S 0.00028 -0.00111 -0.00111 -0.00115 -0.00068 189 2S 0.00120 -0.00211 -0.00032 -0.00139 -0.00120 186 187 188 189 186 22 H 1S 0.22184 187 2S 0.17495 0.16280 188 23 H 1S -0.02314 -0.02292 0.22184 189 2S -0.02292 -0.01930 0.17494 0.16279 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.01374 0.32470 3 2PX 0.00000 0.00000 0.38939 4 2PY 0.00000 0.00000 0.00000 0.42582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35080 6 3S -0.03163 0.21602 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08860 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12213 10 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 12 4ZZ -0.00099 -0.00897 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 -0.00078 0.00000 -0.00373 0.00000 17 2S -0.00078 0.01374 0.00000 0.04896 0.00000 18 2PX 0.00000 0.00000 0.01025 0.00000 0.00000 19 2PY -0.00373 0.04896 0.00000 0.10530 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03037 21 3S 0.00004 0.00988 0.00000 0.03267 0.00000 22 3PX 0.00000 0.00000 0.01665 0.00000 0.00000 23 3PY -0.00157 0.02385 0.00000 0.01501 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04427 25 4XX 0.00000 -0.00071 0.00000 -0.00161 0.00000 26 4YY -0.00033 0.00363 0.00000 0.00206 0.00000 27 4ZZ 0.00000 -0.00053 0.00000 -0.00117 0.00000 28 4XY 0.00000 0.00000 0.00269 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 0.00270 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00078 -0.00163 -0.00121 -0.00008 37 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 38 3PY 0.00005 -0.00124 -0.00059 0.00012 0.00033 39 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 51 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 52 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 53 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 54 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 66 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 67 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 68 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 69 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00083 -0.00023 -0.00023 77 2S -0.00017 0.00482 0.01582 0.00478 0.00446 78 2PX -0.00095 0.01894 0.02887 0.01399 0.01449 79 2PY -0.00024 0.00436 0.01089 -0.00065 0.00307 80 2PZ -0.00026 0.00530 0.01437 0.00376 -0.00014 81 3S -0.00033 0.00593 0.02104 0.00301 0.00580 82 3PX -0.00109 0.01266 0.00599 0.00894 0.00775 83 3PY -0.00053 0.00510 0.00616 -0.00112 0.00172 84 3PZ -0.00028 0.00354 0.00646 0.00236 -0.00121 85 4XX -0.00005 0.00114 -0.00054 0.00083 0.00100 86 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 87 4ZZ 0.00000 -0.00019 -0.00011 0.00002 -0.00010 88 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 89 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 90 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00003 0.00044 0.00001 93 8 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 94 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 95 9 H 1S -0.00206 0.03202 0.05304 0.03093 0.01364 96 2S -0.00148 0.01442 0.03443 0.01921 0.00876 97 10 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 98 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00016 0.00002 0.00028 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 110 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 113 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 114 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 115 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 154 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 155 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 157 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 158 3PX 0.00016 -0.00108 0.00059 0.00001 0.00020 159 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 160 3PZ 0.00000 -0.00008 -0.00035 0.00001 -0.00023 161 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 162 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00005 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 -0.00001 0.00000 -0.00001 187 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 6 7 8 9 10 6 3S 0.27554 7 3PX 0.00000 0.07845 8 3PY 0.00000 0.00000 0.05821 9 3PZ 0.00000 0.00000 0.00000 0.14287 10 4XX -0.00029 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00538 0.00000 0.00000 0.00000 0.00009 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 0.00004 0.00000 -0.00157 0.00000 0.00000 17 2S 0.00988 0.00000 0.02386 0.00000 -0.00071 18 2PX 0.00000 0.01665 0.00000 0.00000 0.00000 19 2PY 0.03267 0.00000 0.01501 0.00000 -0.00161 20 2PZ 0.00000 0.00000 0.00000 0.04427 0.00000 21 3S -0.01183 0.00000 0.00994 0.00000 -0.00186 22 3PX 0.00000 0.02643 0.00000 0.00000 0.00000 23 3PY 0.00994 0.00000 0.00081 0.00000 -0.00162 24 3PZ 0.00000 0.00000 0.00000 0.07337 0.00000 25 4XX -0.00186 0.00000 -0.00162 0.00000 0.00003 26 4YY 0.00373 0.00000 0.00071 0.00000 -0.00002 27 4ZZ -0.00103 0.00000 -0.00100 0.00000 0.00001 28 4XY 0.00000 0.00087 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 0.00146 0.00000 31 3 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 32 2S -0.00152 -0.00045 -0.00223 -0.00016 0.00000 33 2PX 0.00037 0.00031 0.00004 -0.00021 0.00000 34 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 35 2PZ 0.00026 -0.00012 0.00056 -0.00093 0.00000 36 3S -0.00351 -0.00314 -0.00120 0.00053 0.00001 37 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 38 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 39 3PZ 0.00009 -0.00083 0.00062 -0.00311 0.00002 40 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 41 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 42 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 45 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 47 2S -0.00031 0.00016 -0.00025 -0.00121 0.00000 48 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 49 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 50 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 51 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 52 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 53 3PY -0.00155 -0.00146 0.00000 0.00146 -0.00003 54 3PZ -0.00379 0.00017 -0.00244 -0.00416 0.00000 55 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 58 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 62 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 63 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 64 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 65 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 66 3S 0.00182 0.00183 -0.00019 -0.01143 -0.00002 67 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 68 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 69 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 70 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 71 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 72 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 77 2S 0.00018 0.00757 0.00108 0.00221 0.00104 78 2PX 0.02070 0.00590 0.01065 0.00632 -0.00047 79 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 80 2PZ 0.00236 0.00422 0.00324 -0.00023 0.00088 81 3S -0.02558 0.00343 -0.00083 0.00154 0.00165 82 3PX 0.01244 -0.00138 0.00770 0.00454 -0.00021 83 3PY 0.00421 0.00198 0.00106 0.00073 0.00058 84 3PZ -0.00180 0.00111 0.00223 -0.00112 0.00069 85 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 86 4YY -0.00141 -0.00051 -0.00017 -0.00016 -0.00008 87 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 88 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 89 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 90 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 91 7 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 92 2S 0.00210 0.00014 0.00336 0.00004 0.00000 93 8 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 94 2S -0.01125 -0.00174 -0.01326 -0.00033 0.00022 95 9 H 1S 0.04354 0.02344 0.01319 0.00598 0.00143 96 2S 0.03185 0.02280 0.00964 0.00561 0.00190 97 10 H 1S -0.00424 -0.00169 0.00025 -0.00051 -0.00001 98 2S -0.01393 -0.00404 -0.00097 -0.00127 -0.00037 99 11 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 100 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 101 12 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 102 2S 0.00103 0.00083 0.00035 0.00211 0.00000 103 13 H 1S 0.00006 0.00002 -0.00001 0.00002 0.00000 104 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 105 14 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 106 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 107 15 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 108 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 109 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 110 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 111 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 112 3S -0.00229 -0.00420 -0.00226 -0.00046 0.00000 113 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 114 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 115 3PZ -0.00015 -0.00016 -0.00011 0.00074 0.00000 116 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 117 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 119 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 120 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 128 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 129 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 130 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 153 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 154 2PX -0.00110 -0.00251 -0.00022 -0.00006 0.00014 155 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 156 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 157 3S -0.00176 -0.01510 -0.00035 -0.00070 0.00025 158 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 159 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 160 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 161 4XX -0.00003 0.00048 0.00002 0.00004 0.00000 162 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 163 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 164 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 165 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 O 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 0.00003 0.00008 0.00001 0.00000 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 176 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 177 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 178 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 179 3PZ -0.00009 -0.00013 -0.00001 0.00011 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 0.00000 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 0.00009 -0.00024 -0.00002 -0.00035 0.00000 187 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 188 23 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 189 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00000 0.00081 13 4XY 0.00000 0.00000 0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 17 2S 0.00363 -0.00053 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00269 0.00000 0.00000 19 2PY 0.00206 -0.00117 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00270 21 3S 0.00373 -0.00103 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 23 3PY 0.00071 -0.00100 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 25 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00029 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 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00005 37 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 39 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 54 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 66 3S -0.00007 0.00019 0.00000 0.00006 0.00001 67 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 69 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 77 2S -0.00025 -0.00002 0.00072 0.00058 0.00021 78 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 79 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 80 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 81 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 82 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 83 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 84 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 85 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 86 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 94 2S -0.00018 0.00013 0.00031 0.00000 0.00008 95 9 H 1S -0.00054 -0.00053 0.00308 0.00103 0.00080 96 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 97 10 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 98 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00002 -0.00001 -0.00005 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00003 0.00000 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00006 0.00002 0.00000 0.00000 0.00000 158 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 159 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00005 -0.00001 -0.00002 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 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.01374 0.32470 18 2PX 0.00000 0.00000 0.38939 19 2PY 0.00000 0.00000 0.00000 0.42582 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35080 21 3S -0.03163 0.21602 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08860 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12213 25 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 27 4ZZ -0.00099 -0.00897 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 -0.00020 -0.00083 -0.00023 -0.00023 32 2S -0.00017 0.00482 0.01581 0.00478 0.00446 33 2PX -0.00095 0.01894 0.02887 0.01400 0.01449 34 2PY -0.00024 0.00436 0.01089 -0.00065 0.00307 35 2PZ -0.00026 0.00529 0.01437 0.00376 -0.00014 36 3S -0.00033 0.00593 0.02104 0.00302 0.00580 37 3PX -0.00109 0.01266 0.00599 0.00895 0.00775 38 3PY -0.00053 0.00510 0.00616 -0.00112 0.00173 39 3PZ -0.00028 0.00354 0.00646 0.00236 -0.00121 40 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 41 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 42 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 43 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 44 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 45 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 48 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 51 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 52 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 53 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 54 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 66 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 67 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 68 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 69 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 78 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 79 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 80 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 81 3S 0.00002 -0.00078 -0.00163 -0.00121 -0.00008 82 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 83 3PY 0.00005 -0.00124 -0.00059 0.00012 0.00033 84 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 86 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 91 7 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 92 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 93 8 H 1S -0.00206 0.03202 0.05304 0.03092 0.01364 94 2S -0.00148 0.01442 0.03444 0.01921 0.00876 95 9 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 96 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00003 0.00044 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00016 0.00002 0.00028 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 109 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 112 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 113 3PX 0.00016 -0.00108 0.00059 0.00001 0.00020 114 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 115 3PZ 0.00000 -0.00008 -0.00035 0.00001 -0.00023 116 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00002 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 154 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 155 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 158 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 159 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 160 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00012 -0.00005 0.00009 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 189 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 21 22 23 24 25 21 3S 0.27553 22 3PX 0.00000 0.07844 23 3PY 0.00000 0.00000 0.05822 24 3PZ 0.00000 0.00000 0.00000 0.14287 25 4XX -0.00029 0.00000 0.00000 0.00000 0.00099 26 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00538 0.00000 0.00000 0.00000 0.00009 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 0.00107 0.00027 -0.00026 0.00006 -0.00004 32 2S 0.00017 0.00757 0.00108 0.00221 0.00104 33 2PX 0.02070 0.00590 0.01066 0.00632 -0.00047 34 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 35 2PZ 0.00236 0.00422 0.00324 -0.00023 0.00088 36 3S -0.02558 0.00343 -0.00083 0.00154 0.00165 37 3PX 0.01244 -0.00138 0.00771 0.00454 -0.00021 38 3PY 0.00421 0.00198 0.00106 0.00073 0.00058 39 3PZ -0.00180 0.00111 0.00223 -0.00111 0.00069 40 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 41 4YY -0.00141 -0.00051 -0.00017 -0.00016 -0.00008 42 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 43 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 44 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 45 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 46 4 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 47 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 48 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 49 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 50 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 51 3S 0.00182 0.00183 -0.00019 -0.01143 -0.00002 52 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 53 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 54 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 55 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 56 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 57 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 62 2S -0.00031 0.00016 -0.00025 -0.00121 0.00000 63 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 64 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 65 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 66 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 67 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 68 3PY -0.00155 -0.00146 0.00000 0.00146 -0.00003 69 3PZ -0.00379 0.00017 -0.00244 -0.00416 0.00000 70 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 73 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 74 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 77 2S -0.00152 -0.00045 -0.00223 -0.00016 0.00000 78 2PX 0.00037 0.00031 0.00004 -0.00021 0.00000 79 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 80 2PZ 0.00026 -0.00012 0.00055 -0.00093 0.00000 81 3S -0.00351 -0.00314 -0.00120 0.00053 0.00001 82 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 83 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 84 3PZ 0.00009 -0.00083 0.00062 -0.00311 0.00002 85 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 86 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 87 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 88 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 89 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 90 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 91 7 H 1S -0.00424 -0.00169 0.00025 -0.00051 -0.00001 92 2S -0.01393 -0.00404 -0.00098 -0.00126 -0.00037 93 8 H 1S 0.04354 0.02345 0.01319 0.00598 0.00143 94 2S 0.03185 0.02281 0.00964 0.00561 0.00190 95 9 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 96 2S -0.01125 -0.00174 -0.01326 -0.00032 0.00022 97 10 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 98 2S 0.00210 0.00014 0.00336 0.00004 0.00000 99 11 H 1S 0.00006 0.00002 -0.00001 0.00002 0.00000 100 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 101 12 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 102 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 103 13 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 104 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 105 14 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 106 2S 0.00103 0.00083 0.00035 0.00211 0.00000 107 15 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 108 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 109 2PX -0.00110 -0.00251 -0.00022 -0.00006 0.00014 110 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 111 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 112 3S -0.00176 -0.01510 -0.00035 -0.00070 0.00025 113 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 114 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 115 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 116 4XX -0.00003 0.00048 0.00002 0.00004 0.00000 117 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 118 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 119 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 120 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 127 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 128 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 129 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 130 3PZ -0.00009 -0.00013 -0.00001 0.00011 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 153 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 154 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 155 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 156 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 157 3S -0.00229 -0.00420 -0.00226 -0.00046 0.00000 158 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 159 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 160 3PZ -0.00015 -0.00016 -0.00011 0.00074 0.00000 161 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 162 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 164 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 165 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 O 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 0.00001 0.00000 0.00000 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 0.00003 0.00010 0.00002 -0.00002 0.00000 177 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 178 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 179 3PZ -0.00001 0.00000 0.00000 -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 0.00003 0.00003 -0.00002 -0.00001 0.00000 187 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 188 23 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 189 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00000 0.00081 28 4XY 0.00000 0.00000 0.00146 29 4XZ 0.00000 0.00000 0.00000 0.00054 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 31 3 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 32 2S -0.00025 -0.00002 0.00073 0.00058 0.00021 33 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 34 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 35 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 36 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 37 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 38 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 39 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 40 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 41 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 42 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 51 3S -0.00007 0.00019 0.00000 0.00006 0.00001 52 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 54 3PZ -0.00009 0.00043 -0.00001 0.00020 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 69 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 79 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 81 3S 0.00006 0.00000 0.00017 0.00000 0.00005 82 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 83 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 84 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 92 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 93 8 H 1S -0.00054 -0.00053 0.00308 0.00103 0.00080 94 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 95 9 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 96 2S -0.00018 0.00013 0.00031 0.00000 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 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 -0.00002 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 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 -0.00001 -0.00001 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 -0.00006 0.00002 0.00000 0.00000 0.00000 113 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 159 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 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 0.00005 -0.00001 -0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.01117 0.30960 33 2PX 0.00000 0.00000 0.38956 34 2PY 0.00000 0.00000 0.00000 0.41078 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 36 3S -0.04060 0.24169 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09084 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 40 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00492 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 -0.00012 0.00000 -0.00013 -0.00091 47 2S -0.00013 0.00326 0.00011 0.00256 0.01933 48 2PX 0.00000 0.00007 0.00050 0.00004 0.00034 49 2PY -0.00010 0.00235 0.00006 -0.00070 0.00991 50 2PZ -0.00094 0.02108 0.00036 0.00986 0.05980 51 3S 0.00063 0.00252 0.00023 0.00562 0.02731 52 3PX 0.00000 0.00004 0.00120 0.00002 0.00025 53 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 54 3PZ -0.00064 0.01612 -0.00001 0.00566 0.02756 55 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 56 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 57 4ZZ -0.00007 0.00193 0.00004 0.00092 0.00137 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 59 4XZ 0.00000 0.00002 0.00100 0.00001 0.00003 60 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 65 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 66 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 67 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 68 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 69 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 82 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 83 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 92 2S -0.00126 0.01167 0.00006 0.06378 0.00006 93 8 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 94 2S 0.00015 -0.00190 -0.00681 0.00001 -0.00199 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00009 0.00025 0.00017 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 0.00000 0.00008 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00001 0.00014 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00006 0.00012 0.00012 103 13 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 104 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 105 14 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 106 2S 0.00016 -0.00282 -0.00273 -0.00003 -0.00481 107 15 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 108 2S -0.00015 0.00360 0.01635 0.00259 0.00619 109 2PX -0.00062 0.01281 0.02419 0.00723 0.01614 110 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 111 2PZ -0.00033 0.00688 0.01974 0.00302 0.00167 112 3S 0.00087 0.00420 0.02068 0.00534 0.00281 113 3PX 0.00004 0.00379 0.00414 0.00360 0.01038 114 3PY -0.00021 0.00122 0.00516 0.00112 0.00267 115 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 116 4XX -0.00004 0.00097 -0.00050 0.00050 0.00128 117 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 118 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 119 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 120 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 121 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00001 -0.00047 -0.00201 0.00000 0.00006 128 3PX 0.00005 -0.00162 -0.00558 -0.00006 -0.00004 129 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 130 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00030 131 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00003 0.00015 0.00002 0.00000 143 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 144 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 154 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 155 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 156 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 157 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 158 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 159 3PY 0.00006 -0.00205 -0.00146 -0.00399 -0.00028 160 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 O 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 0.00002 0.00002 0.00000 178 3PY 0.00000 0.00001 0.00000 0.00002 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 0.00008 0.00010 0.00014 0.00014 188 23 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 189 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00675 36 37 38 39 40 36 3S 0.37845 37 3PX 0.00000 0.07331 38 3PY 0.00000 0.00000 0.08219 39 3PZ 0.00000 0.00000 0.00000 0.08421 40 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 47 2S 0.00228 0.00004 0.00281 0.01502 -0.00024 48 2PX -0.00007 0.00285 -0.00002 0.00033 0.00000 49 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 50 2PZ 0.02078 0.00012 0.00296 0.02282 -0.00062 51 3S -0.01108 0.00011 0.00337 0.02168 -0.00091 52 3PX -0.00017 0.00375 -0.00002 0.00031 -0.00001 53 3PY 0.00259 0.00007 -0.00248 0.00546 -0.00019 54 3PZ -0.00021 -0.00008 -0.00064 0.00967 -0.00112 55 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 56 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 57 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 58 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 60 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 61 5 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 62 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 63 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 64 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 65 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 66 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 67 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 68 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 69 3PZ 0.00125 0.00001 0.00289 -0.00067 -0.00005 70 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 71 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 76 6 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 77 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 78 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 79 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 81 3S -0.00207 0.00000 0.00292 0.00000 -0.00003 82 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 83 3PY 0.00292 0.00000 0.01071 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 85 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 86 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 87 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 92 2S 0.02260 0.00006 0.04847 0.00004 -0.00253 93 8 H 1S -0.00267 -0.00306 -0.00001 -0.00072 0.00003 94 2S -0.00980 -0.01161 -0.00001 -0.00320 0.00022 95 9 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 96 2S 0.00125 0.00183 0.00093 0.00060 0.00001 97 10 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 98 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 99 11 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 100 2S 0.00037 -0.00009 -0.00001 0.00093 0.00000 101 12 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 102 2S 0.00020 0.00001 -0.00015 0.00105 0.00001 103 13 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 104 2S -0.00646 -0.00099 0.00010 -0.00928 0.00017 105 14 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 106 2S -0.00921 -0.00258 -0.00002 -0.00718 0.00028 107 15 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 108 2S 0.00341 0.01007 0.00253 0.00591 0.00088 109 2PX 0.01644 0.00619 0.00450 0.00982 -0.00013 110 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 111 2PZ 0.01301 0.01122 0.00284 -0.00312 0.00081 112 3S -0.01248 0.00919 0.00187 0.00082 0.00149 113 3PX -0.00510 -0.00099 0.00088 0.00591 0.00040 114 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 115 3PZ 0.00690 0.00748 0.00096 -0.00239 0.00057 116 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 117 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 118 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 119 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 120 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 121 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 122 16 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 123 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 124 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 125 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 126 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 127 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 128 3PX -0.01732 -0.01126 -0.00090 -0.00063 0.00061 129 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 130 3PZ -0.00263 -0.00075 -0.00016 0.00380 0.00002 131 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 132 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 133 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 134 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 135 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 139 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 140 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 141 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 142 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 143 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 144 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 145 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 153 2S -0.00068 -0.00073 -0.00102 -0.00034 0.00000 154 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 155 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 156 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 157 3S -0.00201 -0.00097 -0.00490 0.00077 0.00004 158 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 159 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 160 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 161 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 162 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 163 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 164 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 165 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 166 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 167 19 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 168 2S 0.00181 0.00033 0.00088 -0.00050 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 173 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 174 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 176 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 177 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 178 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 179 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 183 4XY -0.00001 0.00000 -0.00001 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 0.00007 0.00011 -0.00004 0.00008 0.00000 187 2S 0.00085 0.00083 0.00003 0.00087 0.00001 188 23 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 189 2S -0.02147 -0.00592 -0.00056 -0.01278 -0.00012 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00144 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 47 2S -0.00022 0.00203 0.00000 0.00002 0.00057 48 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 49 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 50 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 51 3S -0.00125 0.00358 0.00000 0.00002 0.00036 52 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 53 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 54 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 55 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 56 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 60 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 69 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 92 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 94 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 103 13 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 104 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 105 14 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 106 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 107 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 108 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 109 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 110 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 111 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 112 3S -0.00105 0.00022 0.00026 0.00070 0.00007 113 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 114 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 115 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 116 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 119 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 120 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 128 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 158 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 159 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 160 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00002 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 189 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.01179 0.30601 48 2PX 0.00000 0.00000 0.41276 49 2PY 0.00000 0.00000 0.00000 0.38132 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38500 51 3S -0.03454 0.23235 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09982 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10522 55 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 57 4ZZ -0.00126 -0.00293 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 C 1S 0.00000 -0.00014 0.00000 -0.00107 0.00000 62 2S -0.00014 0.00365 0.00000 0.02286 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00107 0.02286 0.00000 0.07805 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00092 66 3S 0.00015 0.00353 0.00000 0.02851 0.00000 67 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 68 3PY -0.00142 0.01970 0.00000 0.03463 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00067 70 4XX 0.00000 -0.00025 0.00000 -0.00059 0.00000 71 4YY -0.00011 0.00255 0.00000 0.00259 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00066 0.00000 73 4XY 0.00000 0.00000 0.00116 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 -0.00012 -0.00006 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00009 0.00000 -0.00029 -0.00006 80 2PZ 0.00000 -0.00005 0.00000 -0.00022 -0.00007 81 3S 0.00002 -0.00027 0.00001 -0.00105 0.00042 82 3PX 0.00000 0.00000 -0.00044 -0.00002 0.00000 83 3PY 0.00007 -0.00095 0.00000 -0.00103 0.00224 84 3PZ 0.00004 -0.00072 -0.00002 -0.00264 -0.00064 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00006 0.00001 91 7 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 92 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00007 0.00002 0.00029 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00000 0.00031 0.00005 99 11 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 100 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 101 12 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 102 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 103 13 H 1S -0.00173 0.02848 0.06041 0.01179 0.02598 104 2S -0.00073 0.01184 0.03897 0.00708 0.01698 105 14 H 1S -0.00172 0.02781 0.06908 0.01235 0.01684 106 2S -0.00049 0.00883 0.04307 0.00724 0.01083 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 109 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 112 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 113 3PX 0.00003 -0.00067 -0.00015 0.00000 -0.00257 114 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 115 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 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 0.00001 0.00000 0.00008 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 128 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 129 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 130 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 -0.00012 -0.00001 0.00003 143 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00020 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 154 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 156 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 157 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 158 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 159 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 160 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00001 177 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00008 0.00002 0.00001 0.00037 51 52 53 54 55 51 3S 0.30552 52 3PX 0.00000 0.08488 53 3PY 0.00000 0.00000 0.08707 54 3PZ 0.00000 0.00000 0.00000 0.09965 55 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 56 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 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 C 1S 0.00015 0.00000 -0.00142 0.00000 0.00000 62 2S 0.00353 0.00000 0.01970 0.00000 -0.00025 63 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 64 2PY 0.02851 0.00000 0.03463 0.00000 -0.00059 65 2PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 66 3S -0.00164 0.00000 0.02032 0.00000 -0.00114 67 3PX 0.00000 -0.00116 0.00000 0.00000 0.00000 68 3PY 0.02032 0.00000 0.01511 0.00000 -0.00116 69 3PZ 0.00000 0.00000 0.00000 -0.00406 0.00000 70 4XX -0.00114 0.00000 -0.00116 0.00000 0.00001 71 4YY 0.00372 0.00000 0.00191 0.00000 -0.00001 72 4ZZ -0.00103 0.00000 -0.00168 0.00000 0.00000 73 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 76 6 C 1S -0.00001 0.00000 0.00007 0.00000 0.00000 77 2S -0.00067 0.00000 -0.00183 -0.00081 0.00000 78 2PX -0.00002 -0.00022 -0.00001 0.00000 0.00000 79 2PY -0.00320 -0.00001 -0.00407 -0.00057 0.00000 80 2PZ -0.00056 0.00000 -0.00221 -0.00049 0.00000 81 3S -0.00149 0.00004 -0.00296 0.00125 0.00000 82 3PX -0.00002 -0.00155 -0.00004 0.00001 0.00000 83 3PY -0.00686 0.00001 -0.00365 0.00289 -0.00007 84 3PZ -0.00185 -0.00004 -0.00542 -0.00067 0.00007 85 4XX -0.00008 0.00000 -0.00007 -0.00005 0.00000 86 4YY 0.00026 0.00000 0.00052 0.00001 0.00000 87 4ZZ -0.00003 0.00000 -0.00031 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00019 0.00002 0.00000 91 7 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 92 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 93 8 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 94 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 97 10 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 98 2S 0.00119 0.00000 0.00300 0.00021 0.00000 99 11 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 100 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 101 12 H 1S -0.00214 -0.00074 -0.00261 -0.00025 0.00000 102 2S -0.00752 -0.00278 -0.00825 -0.00009 0.00006 103 13 H 1S 0.03145 0.03753 0.00802 0.01752 0.00213 104 2S 0.00442 0.03799 0.00728 0.01772 0.00220 105 14 H 1S 0.03413 0.04411 0.00779 0.01172 0.00317 106 2S 0.00506 0.04175 0.00616 0.01007 0.00315 107 15 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 108 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 109 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 110 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 111 2PZ -0.00211 0.00028 0.00000 -0.00447 0.00000 112 3S 0.00092 -0.00216 0.00000 0.00047 0.00002 113 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 114 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 115 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 116 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 117 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 118 4ZZ 0.00032 0.00001 0.00000 0.00099 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 123 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 124 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 125 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 126 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 127 3S -0.00140 -0.00082 -0.00003 -0.00123 0.00001 128 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 129 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 130 3PZ 0.00018 -0.00103 -0.00039 0.00209 0.00001 131 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 132 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 133 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 139 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 140 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 141 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 142 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 143 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 144 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 145 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 146 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 153 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 154 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 155 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 156 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 157 3S -0.00483 0.00013 -0.00036 -0.00483 0.00003 158 3PX -0.00048 -0.00007 -0.00069 -0.00011 0.00001 159 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 160 3PZ -0.00192 0.00011 -0.00021 -0.00141 0.00003 161 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 162 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 163 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 165 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 166 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 167 19 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 168 2S -0.00135 0.00044 -0.00008 -0.00003 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00004 0.00006 0.00001 0.00003 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00001 0.00001 0.00000 173 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 174 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 175 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 176 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 177 3PX 0.00043 -0.00002 -0.00031 0.00014 0.00000 178 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 179 3PZ 0.00010 0.00021 -0.00014 -0.00010 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 0.00013 0.00002 0.00000 -0.00004 0.00000 188 23 H 1S 0.00006 -0.00002 0.00001 0.00029 0.00000 189 2S 0.00127 -0.00003 0.00007 0.00398 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00010 0.00093 58 4XY 0.00000 0.00000 0.00093 59 4XZ 0.00000 0.00000 0.00000 0.00129 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00255 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00116 0.00000 0.00000 64 2PY 0.00259 -0.00066 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 3S 0.00372 -0.00103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 68 3PY 0.00191 -0.00168 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00003 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 81 3S 0.00001 0.00001 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00003 0.00011 0.00000 0.00000 0.00004 84 3PZ -0.00002 -0.00003 0.00000 0.00000 0.00012 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 92 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 100 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 101 12 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 102 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 103 13 H 1S -0.00083 -0.00027 0.00137 0.00277 0.00066 104 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 105 14 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 106 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 112 3S -0.00007 0.00013 0.00000 0.00011 0.00000 113 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 115 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 158 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 159 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 160 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00000 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.01179 0.30601 63 2PX 0.00000 0.00000 0.41276 64 2PY 0.00000 0.00000 0.00000 0.38131 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38501 66 3S -0.03454 0.23235 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10522 70 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 72 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00013 0.00000 -0.00010 -0.00094 77 2S -0.00012 0.00326 0.00007 0.00236 0.02108 78 2PX 0.00000 0.00011 0.00050 0.00006 0.00036 79 2PY -0.00013 0.00256 0.00004 -0.00070 0.00986 80 2PZ -0.00091 0.01933 0.00034 0.00992 0.05980 81 3S -0.00007 0.00228 -0.00007 0.00181 0.02078 82 3PX -0.00001 0.00004 0.00285 0.00004 0.00012 83 3PY -0.00035 0.00281 -0.00002 -0.00164 0.00296 84 3PZ -0.00113 0.01502 0.00033 0.00727 0.02281 85 4XX 0.00000 -0.00024 0.00000 -0.00002 -0.00062 86 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00029 87 4ZZ -0.00008 0.00203 0.00004 0.00101 0.00094 88 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00002 0.00103 0.00001 0.00003 90 4YZ -0.00003 0.00057 0.00001 0.00017 0.00132 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00000 0.00031 0.00005 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00007 0.00002 0.00029 97 10 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 98 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 99 11 H 1S -0.00173 0.02848 0.06041 0.01179 0.02598 100 2S -0.00073 0.01184 0.03896 0.00708 0.01698 101 12 H 1S -0.00172 0.02781 0.06909 0.01234 0.01685 102 2S -0.00049 0.00883 0.04307 0.00724 0.01083 103 13 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 104 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 105 14 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 106 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 112 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 113 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 114 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 115 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 129 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 130 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00002 -0.00012 -0.00001 0.00003 143 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00020 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 154 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 155 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 156 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 157 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 158 3PX 0.00003 -0.00067 -0.00015 0.00000 -0.00257 159 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 160 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 161 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00003 -0.00009 0.00000 -0.00013 177 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 178 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 179 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 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 0.00008 0.00002 0.00001 0.00037 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 66 67 68 69 70 66 3S 0.30553 67 3PX 0.00000 0.08489 68 3PY 0.00000 0.00000 0.08707 69 3PZ 0.00000 0.00000 0.00000 0.09965 70 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 71 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00063 0.00000 -0.00022 -0.00064 0.00000 77 2S 0.00252 0.00004 0.00198 0.01612 -0.00023 78 2PX 0.00023 0.00120 0.00009 -0.00001 0.00000 79 2PY 0.00562 0.00002 0.00006 0.00566 -0.00003 80 2PZ 0.02731 0.00025 0.00641 0.02755 -0.00056 81 3S -0.01108 -0.00017 0.00259 -0.00021 -0.00091 82 3PX 0.00011 0.00375 0.00007 -0.00008 -0.00001 83 3PY 0.00337 -0.00002 -0.00248 -0.00064 0.00001 84 3PZ 0.02167 0.00031 0.00546 0.00967 -0.00106 85 4XX -0.00091 -0.00001 -0.00019 -0.00112 0.00001 86 4YY -0.00125 0.00000 -0.00023 -0.00073 0.00000 87 4ZZ 0.00358 0.00002 0.00076 0.00106 0.00001 88 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00002 0.00068 0.00000 0.00001 0.00000 90 4YZ 0.00036 0.00000 0.00022 0.00026 -0.00002 91 7 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 92 2S 0.00119 0.00000 0.00300 0.00021 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 95 9 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 96 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 97 10 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 98 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 99 11 H 1S 0.03145 0.03753 0.00802 0.01752 0.00213 100 2S 0.00442 0.03799 0.00728 0.01772 0.00219 101 12 H 1S 0.03413 0.04411 0.00778 0.01172 0.00317 102 2S 0.00506 0.04176 0.00616 0.01007 0.00315 103 13 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 104 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 105 14 H 1S -0.00214 -0.00074 -0.00261 -0.00025 0.00000 106 2S -0.00752 -0.00278 -0.00825 -0.00009 0.00006 107 15 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 108 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 109 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 110 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 111 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 112 3S -0.00483 0.00013 -0.00036 -0.00483 0.00003 113 3PX -0.00048 -0.00007 -0.00069 -0.00012 0.00001 114 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 115 3PZ -0.00193 0.00011 -0.00022 -0.00141 0.00003 116 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 117 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 118 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 121 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00001 0.00001 0.00000 124 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 125 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 126 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 127 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 128 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 129 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 130 3PZ 0.00010 0.00021 -0.00014 -0.00010 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 139 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 140 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 141 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 142 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 143 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 144 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 145 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 146 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 153 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 154 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 155 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 156 2PZ -0.00211 0.00028 0.00000 -0.00447 0.00000 157 3S 0.00093 -0.00216 0.00000 0.00047 0.00002 158 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 159 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 160 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 161 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 162 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 163 4ZZ 0.00032 0.00001 0.00000 0.00099 0.00000 164 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 167 19 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 168 2S -0.00135 0.00044 -0.00008 -0.00003 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00004 0.00006 0.00001 0.00003 0.00000 171 21 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 172 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 173 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 174 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 175 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 176 3S -0.00140 -0.00082 -0.00003 -0.00123 0.00001 177 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 178 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 179 3PZ 0.00018 -0.00103 -0.00039 0.00209 0.00001 180 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 181 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 182 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 186 22 H 1S 0.00007 -0.00002 0.00001 0.00029 0.00000 187 2S 0.00128 -0.00003 0.00007 0.00399 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00013 0.00002 0.00000 -0.00004 0.00000 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00010 0.00093 73 4XY 0.00000 0.00000 0.00093 74 4XZ 0.00000 0.00000 0.00000 0.00129 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 76 6 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 77 2S -0.00017 0.00193 0.00000 0.00002 0.00061 78 2PX 0.00000 0.00004 0.00005 0.00100 0.00001 79 2PY -0.00001 0.00092 0.00000 0.00001 0.00016 80 2PZ -0.00042 0.00137 0.00001 0.00003 0.00121 81 3S -0.00036 0.00262 0.00000 0.00001 0.00026 82 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 83 3PY -0.00029 0.00048 0.00000 0.00000 0.00033 84 3PZ -0.00064 0.00096 0.00000 0.00001 0.00022 85 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 86 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 -0.00001 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 97 10 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 98 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 99 11 H 1S -0.00083 -0.00027 0.00137 0.00277 0.00066 100 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 101 12 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 102 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 103 13 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 104 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 105 14 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 106 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 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 -0.00004 -0.00001 -0.00001 0.00001 113 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 114 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 115 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 157 3S -0.00007 0.00013 0.00000 0.00011 0.00000 158 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 159 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 160 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 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 -0.00001 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 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.01117 0.30960 78 2PX 0.00000 0.00000 0.38957 79 2PY 0.00000 0.00000 0.00000 0.41079 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 81 3S -0.04060 0.24168 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09084 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 85 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 86 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00000 0.00008 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00025 0.00017 0.00008 95 9 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 96 2S 0.00015 -0.00190 -0.00681 0.00001 -0.00199 97 10 H 1S -0.00180 0.02859 0.00005 0.09913 0.00004 98 2S -0.00126 0.01167 0.00006 0.06378 0.00006 99 11 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 100 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 101 12 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 102 2S 0.00016 -0.00282 -0.00273 -0.00003 -0.00481 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00009 0.00001 0.00014 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00006 0.00012 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 109 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 110 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 111 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 112 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 113 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 114 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 115 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00003 0.00015 0.00002 0.00000 143 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 144 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 153 2S -0.00015 0.00361 0.01636 0.00259 0.00619 154 2PX -0.00062 0.01282 0.02419 0.00723 0.01615 155 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 156 2PZ -0.00033 0.00689 0.01975 0.00302 0.00167 157 3S 0.00087 0.00420 0.02068 0.00534 0.00281 158 3PX 0.00004 0.00379 0.00413 0.00359 0.01038 159 3PY -0.00021 0.00122 0.00515 0.00112 0.00267 160 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 161 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 162 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 163 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 164 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 165 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 166 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 173 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S 0.00001 -0.00047 -0.00201 0.00000 0.00006 177 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 178 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 179 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 180 4XX 0.00000 0.00001 0.00009 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 0.00001 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 -0.00015 -0.00022 0.00000 -0.00042 187 2S 0.00021 -0.00279 -0.00303 -0.00001 -0.00676 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00008 0.00010 0.00014 0.00014 81 82 83 84 85 81 3S 0.37845 82 3PX 0.00000 0.07330 83 3PY 0.00000 0.00000 0.08219 84 3PZ 0.00000 0.00000 0.00000 0.08421 85 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 86 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 87 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 92 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 93 8 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 94 2S 0.00125 0.00184 0.00093 0.00060 0.00001 95 9 H 1S -0.00267 -0.00306 -0.00001 -0.00072 0.00003 96 2S -0.00980 -0.01161 -0.00001 -0.00320 0.00022 97 10 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 98 2S 0.02261 0.00006 0.04847 0.00004 -0.00253 99 11 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 100 2S -0.00646 -0.00099 0.00010 -0.00928 0.00017 101 12 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 102 2S -0.00921 -0.00258 -0.00002 -0.00718 0.00028 103 13 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 104 2S 0.00037 -0.00009 -0.00001 0.00093 0.00000 105 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 106 2S 0.00020 0.00001 -0.00015 0.00105 0.00001 107 15 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 108 2S -0.00068 -0.00073 -0.00102 -0.00034 0.00000 109 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 110 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 111 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 112 3S -0.00201 -0.00097 -0.00490 0.00077 0.00004 113 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 114 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 115 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 116 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 117 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 118 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 119 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 120 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 121 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 124 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 125 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 127 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 128 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 129 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 130 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 134 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 139 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 140 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 141 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 142 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 143 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 144 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 145 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 153 2S 0.00341 0.01007 0.00253 0.00591 0.00088 154 2PX 0.01644 0.00619 0.00450 0.00982 -0.00013 155 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 156 2PZ 0.01301 0.01122 0.00284 -0.00312 0.00082 157 3S -0.01249 0.00918 0.00187 0.00082 0.00149 158 3PX -0.00511 -0.00099 0.00088 0.00591 0.00040 159 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 160 3PZ 0.00690 0.00748 0.00096 -0.00239 0.00057 161 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 162 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 163 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 164 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 165 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 166 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 167 19 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 168 2S 0.00181 0.00033 0.00088 -0.00050 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 171 21 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 172 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 173 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 174 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 175 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 176 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 177 3PX -0.01732 -0.01126 -0.00090 -0.00063 0.00061 178 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 179 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 180 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 181 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 182 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 183 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 184 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S -0.00494 -0.00206 -0.00019 -0.00281 0.00000 187 2S -0.02148 -0.00592 -0.00056 -0.01278 -0.00012 188 23 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 189 2S 0.00085 0.00083 0.00003 0.00087 0.00001 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00024 0.00144 88 4XY 0.00000 0.00000 0.00068 89 4XZ 0.00000 0.00000 0.00000 0.00116 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 96 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 97 10 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 98 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 100 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 101 12 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 102 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 113 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 114 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 115 3PZ 0.00000 -0.00002 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 153 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 154 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 155 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 156 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 157 3S -0.00105 0.00022 0.00026 0.00070 0.00007 158 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 159 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 160 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 161 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 162 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 163 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 164 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 165 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 166 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 -0.00001 0.00000 -0.00001 0.00000 177 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 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 0.00006 0.00000 0.00004 0.00000 187 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21819 92 2S 0.11516 0.16159 93 8 H 1S -0.00001 -0.00074 0.21538 94 2S -0.00087 -0.00427 0.11173 0.15412 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21538 96 2S 0.00000 -0.00013 -0.00081 -0.00496 0.11173 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00013 -0.00074 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00000 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00013 0.00000 0.00002 0.00000 103 13 H 1S -0.00001 -0.00037 0.00000 0.00002 0.00000 104 2S -0.00044 -0.00157 0.00003 0.00044 0.00000 105 14 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 106 2S -0.00033 -0.00059 0.00000 -0.00018 0.00000 107 15 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 108 2S -0.00011 -0.00200 0.00000 0.00009 0.00000 109 2PX -0.00021 -0.00249 0.00000 0.00030 0.00000 110 2PY -0.00026 -0.00462 0.00000 0.00002 0.00000 111 2PZ -0.00003 -0.00064 0.00000 -0.00001 0.00000 112 3S -0.00299 -0.01124 0.00008 0.00123 0.00000 113 3PX -0.00212 -0.00503 0.00003 0.00057 0.00001 114 3PY -0.00012 -0.00321 0.00001 0.00014 0.00000 115 3PZ -0.00057 -0.00202 -0.00002 -0.00018 0.00000 116 4XX 0.00000 -0.00021 0.00000 -0.00003 0.00000 117 4YY 0.00005 0.00077 0.00000 0.00000 0.00000 118 4ZZ -0.00001 -0.00024 0.00000 0.00001 0.00000 119 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 123 2S 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00134 0.00000 -0.00001 0.00000 128 3PX -0.00012 -0.00106 0.00000 -0.00004 0.00000 129 3PY -0.00003 0.00072 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00016 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00007 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00035 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 157 3S 0.00009 0.00159 0.00000 -0.00015 0.00008 158 3PX 0.00000 0.00001 0.00001 0.00010 0.00003 159 3PY 0.00023 0.00306 0.00000 0.00004 0.00001 160 3PZ 0.00000 0.00006 0.00000 0.00001 -0.00002 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00007 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 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 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00004 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 -0.00016 0.00000 0.00001 0.00002 188 23 H 1S -0.00001 -0.00072 0.00000 0.00001 0.00000 189 2S -0.00067 -0.00359 0.00002 0.00031 0.00000 96 97 98 99 100 96 2S 0.15412 97 10 H 1S -0.00087 0.21819 98 2S -0.00427 0.11516 0.16160 99 11 H 1S 0.00002 -0.00001 -0.00037 0.21534 100 2S 0.00044 -0.00044 -0.00157 0.11191 0.15202 101 12 H 1S 0.00000 -0.00001 -0.00028 -0.00050 -0.00736 102 2S -0.00018 -0.00033 -0.00059 -0.00745 -0.02042 103 13 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00165 104 2S 0.00000 0.00000 -0.00014 -0.00165 -0.00732 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00036 106 2S 0.00002 0.00000 -0.00013 0.00035 0.00346 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00007 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00035 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 112 3S -0.00015 0.00009 0.00159 0.00000 0.00012 113 3PX 0.00010 0.00000 0.00001 0.00000 -0.00009 114 3PY 0.00004 0.00023 0.00306 0.00001 0.00012 115 3PZ 0.00001 0.00000 0.00006 0.00000 0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 129 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00016 0.00000 0.00002 143 3PX 0.00000 0.00000 -0.00012 0.00000 -0.00002 144 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 145 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00014 0.00000 0.00000 153 2S 0.00009 -0.00011 -0.00200 0.00000 0.00010 154 2PX 0.00030 -0.00021 -0.00249 0.00000 0.00015 155 2PY 0.00002 -0.00026 -0.00462 0.00000 0.00001 156 2PZ -0.00001 -0.00003 -0.00064 0.00000 0.00023 157 3S 0.00123 -0.00299 -0.01125 0.00005 0.00092 158 3PX 0.00057 -0.00212 -0.00503 0.00014 0.00151 159 3PY 0.00014 -0.00012 -0.00321 0.00002 0.00019 160 3PZ -0.00018 -0.00057 -0.00202 0.00006 0.00115 161 4XX -0.00003 0.00000 -0.00021 0.00000 0.00000 162 4YY 0.00000 0.00005 0.00077 0.00000 0.00000 163 4ZZ 0.00001 -0.00001 -0.00024 0.00000 -0.00002 164 4XY 0.00000 0.00004 0.00010 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 166 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00007 0.00000 0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 0.00013 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00001 0.00134 0.00000 0.00004 177 3PX -0.00004 -0.00012 -0.00106 0.00000 0.00006 178 3PY 0.00000 -0.00003 0.00072 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00005 180 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00072 0.00000 0.00000 187 2S 0.00031 -0.00067 -0.00359 0.00000 -0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 -0.00016 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21467 102 2S 0.10883 0.15506 103 13 H 1S 0.00000 0.00035 0.21534 104 2S 0.00036 0.00346 0.11191 0.15202 105 14 H 1S -0.00003 -0.00143 -0.00050 -0.00736 0.21467 106 2S -0.00143 -0.00711 -0.00745 -0.02042 0.10883 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00007 0.00000 0.00010 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00015 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00008 0.00000 0.00023 -0.00001 112 3S 0.00007 0.00150 0.00005 0.00092 -0.00044 113 3PX 0.00001 0.00005 0.00014 0.00151 -0.00004 114 3PY -0.00004 -0.00011 0.00002 0.00019 -0.00005 115 3PZ 0.00006 0.00083 0.00006 0.00115 -0.00083 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 -0.00002 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00004 0.00000 0.00004 0.00000 128 3PX 0.00000 -0.00023 0.00000 0.00006 0.00003 129 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00023 0.00000 0.00005 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 140 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00011 -0.00070 0.00000 0.00002 -0.00011 143 3PX 0.00012 0.00040 0.00000 -0.00002 0.00012 144 3PY 0.00003 0.00043 0.00000 -0.00001 0.00003 145 3PZ -0.00026 -0.00021 0.00000 0.00002 -0.00026 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00032 0.00000 0.00000 0.00000 154 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 155 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 156 2PZ -0.00001 -0.00110 0.00000 0.00000 0.00000 157 3S -0.00044 -0.00287 0.00000 0.00012 0.00007 158 3PX -0.00004 -0.00003 0.00000 -0.00009 0.00001 159 3PY -0.00004 -0.00005 0.00001 0.00012 -0.00004 160 3PZ -0.00083 -0.00409 0.00000 0.00004 0.00006 161 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 168 2S 0.00037 -0.00004 0.00000 0.00002 0.00037 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00011 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 0.00011 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00027 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00087 0.00000 0.00000 0.00000 176 3S 0.00000 0.00142 0.00000 0.00000 0.00000 177 3PX 0.00003 0.00203 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 179 3PZ -0.00016 0.00484 0.00000 -0.00001 0.00000 180 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00006 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 0.00003 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00000 0.00024 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00004 0.00000 -0.00015 0.00000 106 107 108 109 110 106 2S 0.15506 107 15 C 1S 0.00001 2.05238 108 2S -0.00032 -0.01288 0.32844 109 2PX -0.00003 0.00000 0.00000 0.33721 110 2PY -0.00004 0.00000 0.00000 0.00000 0.40982 111 2PZ -0.00110 0.00000 0.00000 0.00000 0.00000 112 3S -0.00287 -0.03564 0.23202 0.00000 0.00000 113 3PX -0.00003 0.00000 0.00000 0.05923 0.00000 114 3PY -0.00005 0.00000 0.00000 0.00000 0.09450 115 3PZ -0.00409 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00003 -0.00108 -0.00526 0.00000 0.00000 117 4YY 0.00002 -0.00115 -0.00445 0.00000 0.00000 118 4ZZ 0.00005 -0.00131 -0.00082 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00001 0.00000 -0.00004 -0.00050 -0.00003 123 2S 0.00011 -0.00001 0.00071 0.00952 0.00083 124 2PX 0.00027 -0.00022 0.01198 0.03582 0.00495 125 2PY 0.00001 -0.00002 0.00128 0.00482 -0.00023 126 2PZ 0.00087 -0.00004 0.00225 0.00951 0.00073 127 3S 0.00142 0.00084 -0.00726 0.01393 -0.00199 128 3PX 0.00203 -0.00232 0.02363 0.03350 0.00693 129 3PY 0.00004 -0.00045 0.00404 0.00872 -0.00310 130 3PZ 0.00484 -0.00034 0.00390 0.00960 0.00100 131 4XX -0.00002 -0.00015 0.00220 0.00035 0.00087 132 4YY -0.00006 0.00000 -0.00001 0.00048 0.00000 133 4ZZ 0.00003 0.00000 -0.00019 -0.00037 0.00016 134 4XY 0.00000 -0.00006 0.00068 0.00142 0.00044 135 4XZ 0.00003 -0.00007 0.00072 0.00072 0.00012 136 4YZ 0.00000 -0.00001 0.00011 0.00036 0.00013 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00010 0.00000 -0.00011 -0.00023 -0.00018 139 2PX -0.00007 0.00000 -0.00035 -0.00058 -0.00018 140 2PY -0.00007 0.00000 -0.00003 -0.00038 0.00001 141 2PZ 0.00000 0.00000 -0.00012 -0.00031 -0.00012 142 3S -0.00070 0.00008 -0.00085 -0.00195 -0.00146 143 3PX 0.00040 0.00022 -0.00252 -0.00142 -0.00119 144 3PY 0.00043 0.00002 -0.00026 -0.00219 0.00000 145 3PZ -0.00021 0.00007 -0.00085 -0.00184 -0.00068 146 4XX 0.00001 0.00000 0.00004 0.00016 -0.00001 147 4YY 0.00001 0.00000 -0.00001 -0.00007 0.00000 148 4ZZ -0.00002 0.00000 0.00001 0.00003 -0.00001 149 4XY 0.00001 0.00000 0.00001 0.00004 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00005 0.00000 151 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00107 153 2S 0.00007 -0.00015 0.00382 0.00000 0.02316 154 2PX 0.00001 0.00000 0.00000 0.00168 0.00000 155 2PY 0.00000 -0.00107 0.02316 0.00000 0.08373 156 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 157 3S 0.00150 0.00065 0.00394 0.00000 0.02972 158 3PX 0.00005 0.00000 0.00000 0.00264 0.00000 159 3PY -0.00011 -0.00047 0.01326 0.00000 0.03164 160 3PZ 0.00083 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 -0.00031 0.00000 -0.00104 162 4YY 0.00000 -0.00012 0.00293 0.00000 0.00392 163 4ZZ 0.00000 0.00000 -0.00026 0.00000 -0.00070 164 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 168 2S -0.00004 0.00000 0.00003 0.00003 0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00011 0.00000 0.00014 0.00056 0.00001 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 173 2PX -0.00001 0.00000 -0.00002 0.00002 -0.00012 174 2PY 0.00001 0.00000 -0.00008 -0.00007 -0.00024 175 2PZ -0.00002 0.00000 0.00000 0.00000 -0.00004 176 3S -0.00004 -0.00001 -0.00031 -0.00071 0.00113 177 3PX -0.00023 0.00002 -0.00058 0.00017 -0.00194 178 3PY 0.00013 0.00008 -0.00244 -0.00113 -0.00399 179 3PZ -0.00023 0.00000 -0.00008 0.00008 -0.00067 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 181 4YY 0.00000 0.00000 -0.00001 -0.00001 -0.00005 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 186 22 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 187 2S -0.00004 0.00014 -0.00213 0.00001 -0.00507 188 23 H 1S 0.00001 -0.00188 0.03137 -0.00004 0.01478 189 2S 0.00024 -0.00117 0.01372 -0.00013 0.00934 111 112 113 114 115 111 2PZ 0.41112 112 3S 0.00000 0.33645 113 3PX 0.00000 0.00000 0.05438 114 3PY 0.00000 0.00000 0.00000 0.08237 115 3PZ 0.08800 0.00000 0.00000 0.00000 0.06707 116 4XX 0.00000 -0.00728 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00188 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 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 123 2S 0.00248 -0.02195 -0.00332 0.00169 -0.00346 124 2PX 0.01073 0.00933 0.00267 0.00105 0.00505 125 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 126 2PZ -0.00026 -0.00025 0.01050 0.00037 0.00097 127 3S 0.00462 -0.07269 -0.01065 0.00050 -0.00773 128 3PX 0.01185 0.01576 0.00079 0.00150 0.00683 129 3PY 0.00187 0.00619 0.00118 0.00980 0.00074 130 3PZ -0.00449 -0.00249 0.01735 0.00066 0.00200 131 4XX 0.00121 0.00259 -0.00030 0.00041 0.00069 132 4YY 0.00009 0.00056 0.00049 -0.00013 0.00018 133 4ZZ -0.00005 0.00020 0.00030 0.00018 -0.00030 134 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 135 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 136 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 137 17 C 1S 0.00000 0.00006 0.00010 0.00008 0.00003 138 2S -0.00009 -0.00079 -0.00101 -0.00133 -0.00001 139 2PX -0.00028 -0.00310 -0.00169 -0.00048 -0.00113 140 2PY -0.00018 0.00049 -0.00245 -0.00059 -0.00060 141 2PZ -0.00002 -0.00109 -0.00199 -0.00024 0.00005 142 3S -0.00091 -0.00031 -0.00131 -0.00330 -0.00036 143 3PX -0.00137 -0.00578 -0.00170 -0.00121 -0.00135 144 3PY -0.00118 0.00063 -0.00281 -0.00003 -0.00092 145 3PZ 0.00002 -0.00226 -0.00046 -0.00088 0.00000 146 4XX 0.00008 0.00032 0.00016 0.00000 0.00046 147 4YY -0.00002 -0.00017 -0.00069 0.00007 -0.00018 148 4ZZ 0.00000 -0.00001 0.00071 -0.00007 -0.00007 149 4XY 0.00001 0.00004 -0.00011 -0.00005 -0.00001 150 4XZ 0.00001 -0.00008 0.00006 0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 152 18 C 1S 0.00000 0.00065 0.00000 -0.00047 0.00000 153 2S 0.00000 0.00394 0.00000 0.01326 0.00000 154 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 155 2PY 0.00000 0.02972 0.00000 0.03164 0.00000 156 2PZ 0.00045 0.00000 0.00000 0.00000 0.00312 157 3S 0.00000 -0.01837 0.00000 0.00660 0.00000 158 3PX 0.00000 0.00000 0.00247 0.00000 0.00000 159 3PY 0.00000 0.00660 0.00000 0.00973 0.00000 160 3PZ 0.00312 0.00000 0.00000 0.00000 0.00520 161 4XX 0.00000 -0.00121 0.00000 -0.00223 0.00000 162 4YY 0.00000 0.00447 0.00000 0.00300 0.00000 163 4ZZ 0.00000 -0.00157 0.00000 -0.00148 0.00000 164 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00112 0.00000 0.00000 0.00000 0.00054 167 19 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 168 2S 0.00023 -0.00019 0.00315 -0.00016 -0.00128 169 20 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 170 2S 0.00006 0.00115 -0.00004 0.00013 0.00058 171 21 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 172 2S -0.00001 0.00145 -0.00034 0.00109 0.00012 173 2PX 0.00000 -0.00038 0.00013 -0.00129 0.00027 174 2PY -0.00001 -0.00317 0.00077 -0.00424 0.00020 175 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 176 3S -0.00045 0.00871 -0.00298 0.01037 -0.00055 177 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00074 178 3PY -0.00031 -0.01434 0.00220 -0.01190 0.00056 179 3PZ -0.00009 -0.00048 0.00053 -0.00151 0.00032 180 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 181 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 182 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 183 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 186 22 H 1S -0.00011 -0.00322 0.00000 -0.00290 -0.00031 187 2S -0.00152 -0.01201 0.00004 -0.00789 -0.00144 188 23 H 1S 0.08604 0.04159 0.00017 0.00689 0.04363 189 2S 0.05350 0.02398 0.00009 0.00670 0.03917 116 117 118 119 120 116 4XX 0.00336 117 4YY -0.00031 0.00183 118 4ZZ -0.00046 -0.00012 0.00221 119 4XY 0.00000 0.00000 0.00000 0.00129 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 123 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 124 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 125 2PY 0.00101 0.00014 0.00000 0.00059 0.00034 126 2PZ 0.00335 -0.00012 0.00008 0.00031 -0.00006 127 3S 0.00414 0.00024 -0.00130 0.00098 0.00102 128 3PX 0.00027 -0.00193 0.00141 0.00033 0.00169 129 3PY 0.00164 -0.00035 -0.00006 0.00124 0.00027 130 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00094 131 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 132 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 133 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 134 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 135 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 136 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 139 2PX 0.00006 -0.00002 0.00003 0.00006 0.00003 140 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 141 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 142 3S -0.00017 -0.00014 0.00021 0.00010 -0.00007 143 3PX 0.00001 -0.00021 0.00035 0.00009 0.00006 144 3PY -0.00032 0.00002 0.00018 -0.00004 -0.00004 145 3PZ 0.00027 -0.00009 -0.00005 0.00006 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 153 2S -0.00031 0.00293 -0.00026 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 155 2PY -0.00104 0.00392 -0.00070 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00121 0.00447 -0.00157 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 159 3PY -0.00223 0.00300 -0.00148 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 162 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 163 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00005 0.00000 0.00001 0.00000 0.00002 171 21 O 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 0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00008 0.00008 0.00005 -0.00005 -0.00001 177 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 178 3PY -0.00011 0.00013 0.00004 0.00010 -0.00001 179 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 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 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 188 23 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 189 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 121 122 123 124 125 121 4YZ 0.00104 122 16 O 1S -0.00001 2.07574 123 2S 0.00015 -0.04131 0.49705 124 2PX 0.00032 0.00000 0.00000 0.60703 125 2PY 0.00013 0.00000 0.00000 0.00000 0.66113 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00025 -0.04182 0.45748 0.00000 0.00000 128 3PX 0.00018 0.00000 0.00000 0.18552 0.00000 129 3PY 0.00026 0.00000 0.00000 0.00000 0.21357 130 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00002 -0.00054 -0.00060 0.00000 0.00000 132 4YY 0.00001 -0.00042 -0.00479 0.00000 0.00000 133 4ZZ 0.00000 -0.00042 -0.00476 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00024 138 2S 0.00001 -0.00002 0.00039 0.00259 0.01345 139 2PX 0.00002 -0.00014 0.00283 -0.00004 0.01211 140 2PY 0.00000 -0.00046 0.00899 0.01024 0.02440 141 2PZ 0.00000 -0.00011 0.00220 0.00212 0.01046 142 3S 0.00003 0.00105 -0.01586 0.00154 0.01018 143 3PX 0.00004 0.00014 -0.00152 -0.00045 0.00463 144 3PY -0.00002 -0.00018 0.00078 0.00414 0.00047 145 3PZ 0.00000 0.00006 -0.00073 0.00204 0.00382 146 4XX 0.00000 0.00001 -0.00034 0.00002 0.00012 147 4YY 0.00000 -0.00009 0.00211 0.00158 -0.00054 148 4ZZ 0.00000 0.00001 -0.00022 0.00019 -0.00003 149 4XY 0.00000 -0.00005 0.00104 -0.00009 0.00250 150 4XZ 0.00000 -0.00001 0.00021 0.00000 0.00095 151 4YZ 0.00000 -0.00006 0.00117 0.00135 0.00244 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 -0.00002 -0.00008 154 2PX 0.00000 0.00000 -0.00003 0.00002 -0.00007 155 2PY 0.00000 0.00000 -0.00003 -0.00012 -0.00024 156 2PZ 0.00112 0.00000 -0.00001 0.00000 -0.00001 157 3S 0.00000 -0.00009 0.00145 -0.00038 -0.00317 158 3PX 0.00000 0.00003 -0.00034 0.00013 0.00077 159 3PY 0.00000 -0.00010 0.00109 -0.00129 -0.00424 160 3PZ 0.00054 -0.00001 0.00012 0.00027 0.00020 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00004 0.00002 -0.00003 168 2S 0.00000 0.00003 -0.00040 0.00081 -0.00088 169 20 H 1S 0.00000 0.00000 -0.00007 -0.00022 -0.00004 170 2S 0.00000 0.00008 -0.00145 -0.00474 -0.00110 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00010 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 0.00041 0.00000 -0.00125 177 3PX 0.00003 0.00000 0.00000 -0.00014 0.00000 178 3PY 0.00002 0.00003 -0.00073 0.00000 -0.00639 179 3PZ -0.00002 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 0.00002 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 0.00006 0.00000 0.00000 0.00000 0.00000 187 2S 0.00028 0.00000 0.00004 0.00008 0.00015 188 23 H 1S 0.00214 0.00000 -0.00007 0.00000 0.00000 189 2S 0.00042 0.00014 -0.00204 0.00031 -0.00001 126 127 128 129 130 126 2PZ 0.76255 127 3S 0.00000 0.78384 128 3PX 0.00000 0.00000 0.23654 129 3PY 0.00000 0.00000 0.00000 0.27757 130 3PZ 0.25778 0.00000 0.00000 0.00000 0.35366 131 4XX 0.00000 -0.00173 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01357 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00710 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00005 0.00091 -0.00028 -0.00313 -0.00035 138 2S 0.00249 -0.01551 0.00286 0.03081 0.00341 139 2PX 0.00215 0.00293 -0.00335 0.01540 0.00144 140 2PY 0.01041 0.00816 0.00873 0.01975 0.01180 141 2PZ -0.00028 0.00283 0.00126 0.01411 -0.00476 142 3S 0.00185 -0.06249 0.00081 0.02257 0.00197 143 3PX 0.00169 -0.00477 -0.00078 0.00707 0.00227 144 3PY 0.00577 -0.00293 0.00438 -0.00002 0.00905 145 3PZ 0.00340 -0.00344 0.00311 0.00610 0.00950 146 4XX 0.00033 -0.00174 -0.00106 0.00064 0.00130 147 4YY 0.00172 0.00644 0.00193 -0.00101 0.00255 148 4ZZ 0.00011 -0.00154 0.00097 0.00000 -0.00138 149 4XY 0.00143 0.00071 0.00054 0.00098 0.00093 150 4XZ -0.00001 0.00008 -0.00002 0.00059 0.00017 151 4YZ -0.00006 0.00094 0.00087 0.00099 0.00099 152 18 C 1S 0.00000 -0.00001 0.00002 0.00008 0.00000 153 2S 0.00000 -0.00031 -0.00058 -0.00244 -0.00008 154 2PX 0.00000 -0.00071 0.00017 -0.00113 0.00008 155 2PY -0.00004 0.00113 -0.00194 -0.00399 -0.00067 156 2PZ 0.00000 -0.00045 -0.00009 -0.00031 -0.00009 157 3S -0.00009 0.00871 -0.00187 -0.01434 -0.00048 158 3PX 0.00014 -0.00298 0.00019 0.00220 0.00053 159 3PY -0.00041 0.01037 -0.00378 -0.01191 -0.00151 160 3PZ 0.00007 -0.00055 0.00074 0.00056 0.00032 161 4XX 0.00000 -0.00008 0.00000 -0.00011 0.00002 162 4YY 0.00000 0.00008 0.00002 0.00013 0.00001 163 4ZZ 0.00000 0.00005 0.00003 0.00004 -0.00001 164 4XY 0.00000 -0.00005 0.00010 0.00010 0.00001 165 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 166 4YZ 0.00000 0.00000 0.00003 0.00002 -0.00002 167 19 H 1S -0.00027 -0.00178 0.00055 -0.00058 -0.00662 168 2S -0.00829 -0.00421 0.00395 -0.00298 -0.03304 169 20 H 1S 0.00002 -0.00193 -0.00462 -0.00032 0.00062 170 2S 0.00071 -0.00379 -0.01772 -0.00270 0.00323 171 21 O 1S 0.00000 -0.00002 0.00000 0.00003 0.00000 172 2S 0.00000 0.00041 0.00000 -0.00073 0.00000 173 2PX 0.00000 0.00000 -0.00014 0.00000 0.00000 174 2PY 0.00000 -0.00125 0.00000 -0.00639 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00716 0.00000 -0.00603 0.00000 177 3PX 0.00000 0.00000 -0.00121 0.00000 0.00000 178 3PY 0.00000 -0.00602 0.00000 -0.02573 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 180 4XX 0.00000 -0.00003 0.00000 -0.00009 0.00000 181 4YY 0.00000 -0.00032 0.00000 0.00006 0.00000 182 4ZZ 0.00000 0.00002 0.00000 -0.00001 0.00000 183 4XY 0.00000 0.00000 -0.00003 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 0.00002 186 22 H 1S 0.00000 0.00002 0.00002 0.00004 0.00000 187 2S -0.00002 0.00061 0.00058 0.00133 -0.00013 188 23 H 1S -0.00026 -0.00278 0.00091 -0.00001 -0.00535 189 2S -0.00569 -0.01120 0.00432 0.00001 -0.02172 131 132 133 134 135 131 4XX 0.00107 132 4YY -0.00009 0.00280 133 4ZZ 0.00000 -0.00002 0.00072 134 4XY 0.00000 0.00000 0.00000 0.00151 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00050 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00017 0.00000 -0.00006 -0.00001 138 2S -0.00009 0.00288 0.00001 0.00071 0.00011 139 2PX -0.00010 0.00193 0.00007 0.00005 0.00001 140 2PY -0.00047 0.00176 -0.00003 0.00022 0.00011 141 2PZ -0.00002 0.00166 -0.00004 0.00035 0.00003 142 3S 0.00009 0.00292 0.00058 0.00025 0.00002 143 3PX -0.00041 0.00090 0.00016 0.00015 0.00006 144 3PY -0.00033 0.00012 0.00041 0.00004 -0.00001 145 3PZ -0.00015 0.00081 -0.00019 0.00009 0.00002 146 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 147 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00005 148 4ZZ -0.00003 0.00001 0.00003 0.00000 0.00000 149 4XY 0.00000 0.00013 -0.00003 0.00000 0.00000 150 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 151 4YZ -0.00004 0.00017 0.00000 0.00005 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY -0.00003 -0.00005 -0.00001 0.00009 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 -0.00042 -0.00005 -0.00001 0.00000 158 3PX 0.00003 0.00008 0.00001 0.00002 0.00000 159 3PY -0.00026 -0.00055 -0.00015 0.00007 0.00000 160 3PZ 0.00005 0.00004 -0.00001 0.00003 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00001 0.00000 0.00008 0.00000 0.00002 168 2S -0.00028 -0.00010 0.00065 0.00001 0.00007 169 20 H 1S 0.00012 0.00000 -0.00001 0.00004 0.00000 170 2S 0.00088 -0.00030 -0.00025 -0.00003 0.00000 171 21 O 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 0.00002 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00003 -0.00033 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 178 3PY -0.00009 0.00006 -0.00001 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 0.00003 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 0.00001 0.00002 -0.00002 0.00000 -0.00001 188 23 H 1S 0.00002 0.00000 0.00009 0.00000 0.00009 189 2S -0.00002 0.00002 0.00063 0.00000 0.00011 136 137 138 139 140 136 4YZ 0.00134 137 17 C 1S -0.00008 2.04971 138 2S 0.00086 -0.01413 0.34151 139 2PX 0.00058 0.00000 0.00000 0.42272 140 2PY 0.00084 0.00000 0.00000 0.00000 0.29840 141 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 142 3S 0.00029 -0.02740 0.20764 0.00000 0.00000 143 3PX 0.00012 0.00000 0.00000 0.08941 0.00000 144 3PY 0.00005 0.00000 0.00000 0.00000 0.04071 145 3PZ 0.00027 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00140 0.00019 0.00000 0.00000 147 4YY 0.00010 -0.00104 -0.00719 0.00000 0.00000 148 4ZZ 0.00000 -0.00137 -0.00089 0.00000 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00011 -0.00035 -0.00003 154 2PX 0.00001 0.00000 -0.00023 -0.00058 -0.00038 155 2PY 0.00002 0.00000 -0.00018 -0.00018 0.00002 156 2PZ 0.00000 0.00000 -0.00009 -0.00028 -0.00018 157 3S 0.00001 0.00006 -0.00079 -0.00310 0.00049 158 3PX 0.00002 0.00010 -0.00101 -0.00169 -0.00245 159 3PY 0.00004 0.00008 -0.00133 -0.00048 -0.00059 160 3PZ 0.00001 0.00003 -0.00001 -0.00113 -0.00060 161 4XX 0.00000 0.00000 0.00000 0.00006 -0.00002 162 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 163 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 164 4XY 0.00000 0.00000 0.00003 0.00006 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 167 19 H 1S 0.00002 -0.00182 0.03181 0.00214 0.00000 168 2S -0.00019 -0.00088 0.01388 0.00202 0.00000 169 20 H 1S 0.00000 -0.00189 0.03363 0.09489 0.00000 170 2S 0.00001 -0.00129 0.01889 0.05553 0.00000 171 21 O 1S 0.00000 0.00000 -0.00002 -0.00014 -0.00046 172 2S 0.00000 -0.00001 0.00039 0.00283 0.00899 173 2PX 0.00000 -0.00005 0.00259 -0.00004 0.01024 174 2PY 0.00000 -0.00024 0.01345 0.01211 0.02441 175 2PZ 0.00000 -0.00005 0.00249 0.00215 0.01041 176 3S 0.00000 0.00091 -0.01551 0.00293 0.00816 177 3PX 0.00000 -0.00028 0.00286 -0.00335 0.00873 178 3PY 0.00000 -0.00313 0.03081 0.01540 0.01976 179 3PZ 0.00002 -0.00035 0.00341 0.00144 0.01180 180 4XX 0.00000 0.00000 -0.00009 -0.00010 -0.00047 181 4YY 0.00000 -0.00017 0.00288 0.00193 0.00176 182 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00003 183 4XY 0.00000 -0.00006 0.00071 0.00005 0.00022 184 4XZ 0.00000 -0.00001 0.00011 0.00001 0.00011 185 4YZ 0.00000 -0.00008 0.00086 0.00058 0.00084 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00001 0.00023 0.00023 0.00020 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 -0.00001 0.00023 0.00023 0.00020 141 142 143 144 145 141 2PZ 0.42337 142 3S 0.00000 0.22657 143 3PX 0.00000 0.00000 0.06349 144 3PY 0.00000 0.00000 0.00000 0.02926 145 3PZ 0.07762 0.00000 0.00000 0.00000 0.05828 146 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00171 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00008 0.00022 0.00002 0.00007 153 2S -0.00012 -0.00085 -0.00252 -0.00026 -0.00085 154 2PX -0.00031 -0.00195 -0.00142 -0.00219 -0.00184 155 2PY -0.00012 -0.00146 -0.00119 0.00000 -0.00069 156 2PZ -0.00002 -0.00091 -0.00137 -0.00118 0.00002 157 3S -0.00109 -0.00031 -0.00578 0.00063 -0.00227 158 3PX -0.00199 -0.00131 -0.00170 -0.00281 -0.00046 159 3PY -0.00024 -0.00330 -0.00121 -0.00003 -0.00088 160 3PZ 0.00005 -0.00036 -0.00135 -0.00092 0.00000 161 4XX 0.00002 -0.00017 0.00001 -0.00032 0.00027 162 4YY -0.00001 -0.00014 -0.00021 0.00002 -0.00009 163 4ZZ 0.00001 0.00021 0.00035 0.00018 -0.00005 164 4XY 0.00004 0.00010 0.00009 -0.00004 0.00006 165 4XZ 0.00001 -0.00007 0.00006 -0.00004 -0.00002 166 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00000 167 19 H 1S 0.09702 0.04257 0.00082 0.00000 0.04061 168 2S 0.06190 0.02631 0.00098 0.00000 0.02664 169 20 H 1S 0.00668 0.03843 0.04910 0.00000 0.00081 170 2S 0.00523 0.02308 0.04172 0.00000 0.00048 171 21 O 1S -0.00011 0.00105 0.00014 -0.00018 0.00006 172 2S 0.00220 -0.01586 -0.00152 0.00078 -0.00073 173 2PX 0.00212 0.00154 -0.00045 0.00414 0.00204 174 2PY 0.01045 0.01018 0.00463 0.00047 0.00381 175 2PZ -0.00028 0.00184 0.00168 0.00577 0.00340 176 3S 0.00283 -0.06249 -0.00477 -0.00293 -0.00344 177 3PX 0.00126 0.00081 -0.00078 0.00439 0.00311 178 3PY 0.01411 0.02257 0.00707 -0.00002 0.00609 179 3PZ -0.00476 0.00197 0.00227 0.00905 0.00950 180 4XX -0.00002 0.00009 -0.00041 -0.00033 -0.00015 181 4YY 0.00166 0.00292 0.00090 0.00012 0.00081 182 4ZZ -0.00004 0.00058 0.00016 0.00041 -0.00019 183 4XY 0.00035 0.00025 0.00015 0.00004 0.00009 184 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00002 185 4YZ 0.00006 0.00029 0.00012 0.00005 0.00027 186 22 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 187 2S 0.00030 0.00154 0.00146 0.00137 -0.00014 188 23 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 189 2S 0.00030 0.00154 0.00146 0.00137 -0.00014 146 147 148 149 150 146 4XX 0.00328 147 4YY -0.00041 0.00365 148 4ZZ -0.00054 -0.00054 0.00373 149 4XY 0.00000 0.00000 0.00000 0.00264 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 154 2PX 0.00016 -0.00007 0.00003 0.00004 0.00005 155 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00008 -0.00002 0.00000 0.00001 0.00001 157 3S 0.00032 -0.00017 -0.00001 0.00004 -0.00008 158 3PX 0.00016 -0.00069 0.00071 -0.00011 0.00006 159 3PY 0.00000 0.00007 -0.00007 -0.00005 0.00001 160 3PZ 0.00046 -0.00018 -0.00007 -0.00001 0.00000 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00135 -0.00152 0.00954 0.00000 0.00018 168 2S -0.00570 -0.00375 0.01139 0.00000 0.00000 169 20 H 1S 0.00860 -0.00138 -0.00150 0.00000 0.00097 170 2S 0.00866 -0.00237 -0.00522 0.00000 0.00019 171 21 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 172 2S -0.00034 0.00211 -0.00022 0.00104 0.00021 173 2PX 0.00002 0.00158 0.00019 -0.00009 0.00000 174 2PY 0.00012 -0.00054 -0.00003 0.00250 0.00095 175 2PZ 0.00033 0.00172 0.00011 0.00143 -0.00001 176 3S -0.00174 0.00645 -0.00154 0.00071 0.00008 177 3PX -0.00106 0.00193 0.00097 0.00054 -0.00002 178 3PY 0.00064 -0.00101 0.00000 0.00098 0.00059 179 3PZ 0.00130 0.00255 -0.00137 0.00093 0.00017 180 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 181 4YY 0.00000 -0.00007 0.00001 0.00013 0.00014 182 4ZZ -0.00004 -0.00005 0.00003 -0.00003 0.00000 183 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 184 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00010 0.00000 0.00012 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 151 152 153 154 155 151 4YZ 0.00290 152 18 C 1S 0.00000 2.05238 153 2S 0.00000 -0.01288 0.32844 154 2PX 0.00000 0.00000 0.00000 0.33722 155 2PY 0.00000 0.00000 0.00000 0.00000 0.40982 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00001 -0.03564 0.23201 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.05922 0.00000 159 3PY -0.00002 0.00000 0.00000 0.00000 0.09450 160 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00108 -0.00526 0.00000 0.00000 162 4YY 0.00000 -0.00115 -0.00445 0.00000 0.00000 163 4ZZ 0.00000 -0.00131 -0.00082 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00003 0.00003 0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00014 0.00056 0.00001 171 21 O 1S -0.00006 0.00000 -0.00004 -0.00050 -0.00003 172 2S 0.00117 -0.00001 0.00071 0.00952 0.00083 173 2PX 0.00135 -0.00022 0.01198 0.03583 0.00495 174 2PY 0.00244 -0.00002 0.00128 0.00482 -0.00023 175 2PZ -0.00006 -0.00004 0.00225 0.00951 0.00073 176 3S 0.00094 0.00084 -0.00726 0.01393 -0.00199 177 3PX 0.00087 -0.00232 0.02363 0.03350 0.00692 178 3PY 0.00099 -0.00045 0.00403 0.00871 -0.00310 179 3PZ 0.00099 -0.00034 0.00390 0.00960 0.00100 180 4XX -0.00004 -0.00015 0.00220 0.00035 0.00087 181 4YY 0.00017 0.00000 -0.00001 0.00048 0.00000 182 4ZZ 0.00000 0.00000 -0.00019 -0.00037 0.00016 183 4XY 0.00005 -0.00006 0.00068 0.00142 0.00044 184 4XZ 0.00000 -0.00007 0.00072 0.00072 0.00012 185 4YZ 0.00001 -0.00001 0.00011 0.00036 0.00013 186 22 H 1S 0.00000 -0.00188 0.03137 -0.00004 0.01479 187 2S -0.00001 -0.00117 0.01372 -0.00013 0.00934 188 23 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 189 2S -0.00001 0.00014 -0.00213 0.00001 -0.00507 156 157 158 159 160 156 2PZ 0.41112 157 3S 0.00000 0.33644 158 3PX 0.00000 0.00000 0.05438 159 3PY 0.00000 0.00000 0.00000 0.08237 160 3PZ 0.08800 0.00000 0.00000 0.00000 0.06707 161 4XX 0.00000 -0.00728 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 168 2S 0.00023 -0.00019 0.00315 -0.00016 -0.00128 169 20 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 170 2S 0.00006 0.00115 -0.00004 0.00013 0.00058 171 21 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 172 2S 0.00248 -0.02195 -0.00332 0.00169 -0.00346 173 2PX 0.01073 0.00933 0.00267 0.00105 0.00505 174 2PY 0.00093 0.00235 0.00038 0.00444 0.00033 175 2PZ -0.00026 -0.00025 0.01051 0.00037 0.00097 176 3S 0.00462 -0.07269 -0.01065 0.00050 -0.00773 177 3PX 0.01186 0.01577 0.00079 0.00150 0.00683 178 3PY 0.00187 0.00619 0.00118 0.00981 0.00074 179 3PZ -0.00449 -0.00249 0.01736 0.00066 0.00200 180 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 181 4YY 0.00009 0.00056 0.00049 -0.00013 0.00018 182 4ZZ -0.00005 0.00020 0.00030 0.00018 -0.00030 183 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 184 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 185 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 186 22 H 1S 0.08604 0.04159 0.00017 0.00689 0.04363 187 2S 0.05350 0.02399 0.00009 0.00671 0.03916 188 23 H 1S -0.00011 -0.00322 0.00000 -0.00290 -0.00031 189 2S -0.00152 -0.01201 0.00004 -0.00789 -0.00144 161 162 163 164 165 161 4XX 0.00336 162 4YY -0.00031 0.00183 163 4ZZ -0.00046 -0.00012 0.00221 164 4XY 0.00000 0.00000 0.00000 0.00129 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00005 0.00000 0.00001 0.00000 0.00002 171 21 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 172 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 173 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 174 2PY 0.00101 0.00014 0.00000 0.00059 0.00034 175 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 176 3S 0.00414 0.00024 -0.00130 0.00098 0.00102 177 3PX 0.00027 -0.00193 0.00141 0.00032 0.00169 178 3PY 0.00164 -0.00035 -0.00006 0.00124 0.00027 179 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00094 180 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 181 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 182 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 183 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 184 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 185 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 187 2S -0.00414 -0.00150 0.00674 0.00000 0.00001 188 23 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 189 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 166 167 168 169 170 166 4YZ 0.00104 167 19 H 1S 0.00000 0.22508 168 2S 0.00000 0.12846 0.21972 169 20 H 1S 0.00000 -0.00073 -0.01326 0.22416 170 2S 0.00000 -0.01173 -0.04761 0.11530 0.16265 171 21 O 1S -0.00001 0.00000 0.00003 0.00000 0.00008 172 2S 0.00015 -0.00004 -0.00040 -0.00007 -0.00145 173 2PX 0.00032 0.00002 0.00081 -0.00022 -0.00474 174 2PY 0.00013 -0.00003 -0.00088 -0.00004 -0.00110 175 2PZ 0.00000 -0.00027 -0.00829 0.00002 0.00071 176 3S 0.00025 -0.00178 -0.00421 -0.00193 -0.00379 177 3PX 0.00018 0.00055 0.00395 -0.00462 -0.01772 178 3PY 0.00026 -0.00058 -0.00298 -0.00032 -0.00269 179 3PZ 0.00004 -0.00662 -0.03304 0.00062 0.00323 180 4XX 0.00002 -0.00001 -0.00028 0.00012 0.00088 181 4YY 0.00001 0.00000 -0.00010 0.00000 -0.00030 182 4ZZ 0.00000 0.00008 0.00065 -0.00001 -0.00025 183 4XY -0.00001 0.00000 0.00001 0.00004 -0.00003 184 4XZ 0.00000 0.00002 0.00007 0.00000 0.00000 185 4YZ 0.00000 0.00002 -0.00019 0.00000 0.00001 186 22 H 1S 0.00214 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00042 -0.00001 -0.00058 0.00001 0.00023 188 23 H 1S 0.00006 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00028 -0.00001 -0.00058 0.00001 0.00023 171 172 173 174 175 171 21 O 1S 2.07574 172 2S -0.04131 0.49705 173 2PX 0.00000 0.00000 0.60703 174 2PY 0.00000 0.00000 0.00000 0.66111 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.76256 176 3S -0.04182 0.45748 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18553 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21356 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.25779 180 4XX -0.00054 -0.00060 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 182 4ZZ -0.00042 -0.00476 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 -0.00007 0.00000 0.00000 -0.00026 187 2S 0.00014 -0.00204 0.00031 -0.00001 -0.00569 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00004 0.00008 0.00015 -0.00002 176 177 178 179 180 176 3S 0.78385 177 3PX 0.00000 0.23654 178 3PY 0.00000 0.00000 0.27756 179 3PZ 0.00000 0.00000 0.00000 0.35368 180 4XX -0.00173 0.00000 0.00000 0.00000 0.00107 181 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00710 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 -0.00278 0.00091 -0.00001 -0.00535 0.00002 187 2S -0.01120 0.00432 0.00001 -0.02172 -0.00002 188 23 H 1S 0.00002 0.00002 0.00004 0.00000 0.00000 189 2S 0.00061 0.00058 0.00133 -0.00013 0.00001 181 182 183 184 185 181 4YY 0.00280 182 4ZZ -0.00002 0.00072 183 4XY 0.00000 0.00000 0.00151 184 4XZ 0.00000 0.00000 0.00000 0.00050 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 186 22 H 1S 0.00000 0.00009 0.00000 0.00009 0.00000 187 2S 0.00002 0.00063 0.00000 0.00011 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00002 0.00000 -0.00001 -0.00001 186 187 188 189 186 22 H 1S 0.22184 187 2S 0.11517 0.16280 188 23 H 1S -0.00002 -0.00109 0.22184 189 2S -0.00109 -0.00382 0.11516 0.16279 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68824 4 2PY 0.76736 5 2PZ 0.60156 6 3S 0.52879 7 3PX 0.24995 8 3PY 0.19745 9 3PZ 0.37906 10 4XX 0.00052 11 4YY 0.00282 12 4ZZ -0.01853 13 4XY 0.01248 14 4XZ 0.00420 15 4YZ 0.00742 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68824 19 2PY 0.76736 20 2PZ 0.60156 21 3S 0.52878 22 3PX 0.24995 23 3PY 0.19745 24 3PZ 0.37906 25 4XX 0.00052 26 4YY 0.00282 27 4ZZ -0.01853 28 4XY 0.01248 29 4XZ 0.00420 30 4YZ 0.00742 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68959 34 2PY 0.72281 35 2PZ 0.68570 36 3S 0.59382 37 3PX 0.22739 38 3PY 0.29304 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01052 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68422 50 2PZ 0.68603 51 3S 0.59555 52 3PX 0.33936 53 3PY 0.27161 54 3PZ 0.27921 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72682 64 2PY 0.68422 65 2PZ 0.68603 66 3S 0.59555 67 3PX 0.33936 68 3PY 0.27160 69 3PZ 0.27921 70 4XX 0.00594 71 4YY -0.00231 72 4ZZ -0.00199 73 4XY 0.00707 74 4XZ 0.00964 75 4YZ 0.00715 76 6 C 1S 1.99295 77 2S 0.68123 78 2PX 0.68962 79 2PY 0.72282 80 2PZ 0.68571 81 3S 0.59378 82 3PX 0.22736 83 3PY 0.29305 84 3PZ 0.23820 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00443 88 4XY 0.00600 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53499 92 2S 0.33522 93 8 H 1S 0.53035 94 2S 0.33891 95 9 H 1S 0.53035 96 2S 0.33891 97 10 H 1S 0.53499 98 2S 0.33522 99 11 H 1S 0.53166 100 2S 0.32671 101 12 H 1S 0.53030 102 2S 0.31904 103 13 H 1S 0.53166 104 2S 0.32671 105 14 H 1S 0.53030 106 2S 0.31905 107 15 C 1S 1.99263 108 2S 0.69813 109 2PX 0.60439 110 2PY 0.70697 111 2PZ 0.71235 112 3S 0.48234 113 3PX 0.13466 114 3PY 0.23689 115 3PZ 0.25911 116 4XX 0.00561 117 4YY -0.00071 118 4ZZ 0.00762 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 O 1S 1.99233 123 2S 0.89298 124 2PX 0.89253 125 2PY 0.95959 126 2PZ 1.06551 127 3S 1.02002 128 3PX 0.48939 129 3PY 0.56358 130 3PZ 0.62266 131 4XX 0.00514 132 4YY -0.00268 133 4ZZ -0.00985 134 4XY 0.00757 135 4XZ 0.00338 136 4YZ 0.00547 137 17 C 1S 1.99196 138 2S 0.70809 139 2PX 0.72371 140 2PY 0.54081 141 2PZ 0.72434 142 3S 0.44539 143 3PX 0.23855 144 3PY 0.10394 145 3PZ 0.23883 146 4XX 0.01353 147 4YY 0.00484 148 4ZZ 0.01366 149 4XY 0.01893 150 4XZ 0.00673 151 4YZ 0.02050 152 18 C 1S 1.99263 153 2S 0.69813 154 2PX 0.60442 155 2PY 0.70699 156 2PZ 0.71235 157 3S 0.48230 158 3PX 0.13464 159 3PY 0.23690 160 3PZ 0.25910 161 4XX 0.00561 162 4YY -0.00071 163 4ZZ 0.00762 164 4XY 0.01050 165 4XZ 0.01486 166 4YZ 0.00796 167 19 H 1S 0.54360 168 2S 0.33684 169 20 H 1S 0.54162 170 2S 0.31451 171 21 O 1S 1.99233 172 2S 0.89298 173 2PX 0.89253 174 2PY 0.95958 175 2PZ 1.06553 176 3S 1.02002 177 3PX 0.48940 178 3PY 0.56356 179 3PZ 0.62267 180 4XX 0.00514 181 4YY -0.00268 182 4ZZ -0.00985 183 4XY 0.00756 184 4XZ 0.00338 185 4YZ 0.00547 186 22 H 1S 0.53954 187 2S 0.31923 188 23 H 1S 0.53954 189 2S 0.31923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978484 0.654493 -0.051466 -0.033362 -0.025720 0.345767 2 C 0.654493 4.978464 0.345768 -0.025721 -0.033360 -0.051464 3 C -0.051466 0.345768 5.070692 0.345644 -0.039846 0.009555 4 C -0.033362 -0.025721 0.345644 5.086237 0.357686 -0.039843 5 C -0.025720 -0.033360 -0.039846 0.357686 5.086251 0.345646 6 C 0.345767 -0.051464 0.009555 -0.039843 0.345646 5.070683 7 H 0.006778 -0.035313 0.370085 -0.040580 0.005162 -0.000012 8 H -0.047063 0.366287 -0.041990 0.003486 -0.000175 0.005505 9 H 0.366287 -0.047064 0.005506 -0.000175 0.003486 -0.041989 10 H -0.035311 0.006778 -0.000012 0.005162 -0.040580 0.370087 11 H -0.004806 0.002124 0.001614 -0.030329 0.368595 -0.030483 12 H 0.005135 0.000879 0.001506 -0.032832 0.362110 -0.033508 13 H 0.002124 -0.004807 -0.030484 0.368597 -0.030329 0.001614 14 H 0.000879 0.005135 -0.033508 0.362110 -0.032832 0.001506 15 C -0.017411 -0.033700 0.347028 -0.025772 -0.024549 -0.048236 16 O 0.000847 0.002474 -0.045137 -0.001595 0.000879 -0.001098 17 C -0.000127 -0.000127 0.001059 0.000594 0.000595 0.001058 18 C -0.033702 -0.017408 -0.048233 -0.024545 -0.025776 0.347038 19 H -0.000111 -0.000111 0.002691 -0.001142 -0.001142 0.002692 20 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000425 21 O 0.002475 0.000846 -0.001098 0.000878 -0.001599 -0.045143 22 H 0.002423 0.001581 0.003268 0.000109 0.006117 -0.063405 23 H 0.001582 0.002424 -0.063390 0.006115 0.000109 0.003268 7 8 9 10 11 12 1 C 0.006778 -0.047063 0.366287 -0.035311 -0.004806 0.005135 2 C -0.035313 0.366287 -0.047064 0.006778 0.002124 0.000879 3 C 0.370085 -0.041990 0.005506 -0.000012 0.001614 0.001506 4 C -0.040580 0.003486 -0.000175 0.005162 -0.030329 -0.032832 5 C 0.005162 -0.000175 0.003486 -0.040580 0.368595 0.362110 6 C -0.000012 0.005505 -0.041989 0.370087 -0.030483 -0.033508 7 H 0.610107 -0.005884 -0.000131 0.000000 -0.000145 -0.000134 8 H -0.005884 0.592958 -0.006581 -0.000131 -0.000003 0.000019 9 H -0.000131 -0.006581 0.592959 -0.005885 0.000493 -0.000181 10 H 0.000000 -0.000131 -0.005885 0.610116 -0.002394 -0.001202 11 H -0.000145 -0.000003 0.000493 -0.002394 0.591186 -0.035726 12 H -0.000134 0.000019 -0.000181 -0.001202 -0.035726 0.587384 13 H -0.002393 0.000493 -0.000003 -0.000145 -0.010647 0.004164 14 H -0.001202 -0.000181 0.000019 -0.000134 0.004164 -0.010007 15 C -0.036964 0.002217 0.000008 0.005515 0.000200 0.002522 16 O 0.000841 -0.000051 0.000003 -0.000074 -0.000019 -0.000387 17 C -0.000360 0.000001 0.000001 -0.000361 0.000016 -0.000482 18 C 0.005513 0.000008 0.002217 -0.036975 0.004507 -0.009865 19 H 0.000073 0.000000 0.000000 0.000073 0.000023 0.000193 20 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 0.000119 21 O -0.000074 0.000003 -0.000051 0.000841 0.000156 0.009421 22 H -0.000168 0.000010 0.000335 -0.004992 -0.000159 0.000254 23 H -0.004988 0.000335 0.000010 -0.000168 0.000008 -0.000040 13 14 15 16 17 18 1 C 0.002124 0.000879 -0.017411 0.000847 -0.000127 -0.033702 2 C -0.004807 0.005135 -0.033700 0.002474 -0.000127 -0.017408 3 C -0.030484 -0.033508 0.347028 -0.045137 0.001059 -0.048233 4 C 0.368597 0.362110 -0.025772 -0.001595 0.000594 -0.024545 5 C -0.030329 -0.032832 -0.024549 0.000879 0.000595 -0.025776 6 C 0.001614 0.001506 -0.048236 -0.001098 0.001058 0.347038 7 H -0.002393 -0.001202 -0.036964 0.000841 -0.000360 0.005513 8 H 0.000493 -0.000181 0.002217 -0.000051 0.000001 0.000008 9 H -0.000003 0.000019 0.000008 0.000003 0.000001 0.002217 10 H -0.000145 -0.000134 0.005515 -0.000074 -0.000361 -0.036975 11 H -0.010647 0.004164 0.000200 -0.000019 0.000016 0.004507 12 H 0.004164 -0.010007 0.002522 -0.000387 -0.000482 -0.009865 13 H 0.591185 -0.035726 0.004506 0.000156 0.000016 0.000200 14 H -0.035726 0.587389 -0.009864 0.009419 -0.000481 0.002522 15 C 0.004506 -0.009864 4.895996 0.227121 -0.057823 0.330863 16 O 0.000156 0.009419 0.227121 8.257439 0.264192 -0.032067 17 C 0.000016 -0.000481 -0.057823 0.264192 4.642222 -0.057820 18 C 0.000200 0.002522 0.330863 -0.032067 -0.057820 4.895972 19 H 0.000023 0.000193 0.001991 -0.053472 0.352779 0.001991 20 H -0.000002 0.000119 0.002848 -0.033544 0.373258 0.002848 21 O -0.000019 -0.000387 -0.032070 -0.048532 0.264193 0.227121 22 H 0.000008 -0.000040 -0.036456 0.002699 0.005705 0.375373 23 H -0.000159 0.000254 0.375364 -0.042476 0.005705 -0.036455 19 20 21 22 23 1 C -0.000111 0.000015 0.002475 0.002423 0.001582 2 C -0.000111 0.000015 0.000846 0.001581 0.002424 3 C 0.002691 -0.000425 -0.001098 0.003268 -0.063390 4 C -0.001142 0.000148 0.000878 0.000109 0.006115 5 C -0.001142 0.000148 -0.001599 0.006117 0.000109 6 C 0.002692 -0.000425 -0.045143 -0.063405 0.003268 7 H 0.000073 -0.000002 -0.000074 -0.000168 -0.004988 8 H 0.000000 0.000000 0.000003 0.000010 0.000335 9 H 0.000000 0.000000 -0.000051 0.000335 0.000010 10 H 0.000073 -0.000002 0.000841 -0.004992 -0.000168 11 H 0.000023 -0.000002 0.000156 -0.000159 0.000008 12 H 0.000193 0.000119 0.009421 0.000254 -0.000040 13 H 0.000023 -0.000002 -0.000019 0.000008 -0.000159 14 H 0.000193 0.000119 -0.000387 -0.000040 0.000254 15 C 0.001991 0.002848 -0.032070 -0.036456 0.375364 16 O -0.053472 -0.033544 -0.048532 0.002699 -0.042476 17 C 0.352779 0.373258 0.264193 0.005705 0.005705 18 C 0.001991 0.002848 0.227121 0.375373 -0.036455 19 H 0.701729 -0.073342 -0.053473 -0.000610 -0.000610 20 H -0.073342 0.617409 -0.033543 0.000244 0.000244 21 O -0.053473 -0.033543 8.257454 -0.042478 0.002699 22 H -0.000610 0.000244 -0.042478 0.614975 -0.006021 23 H -0.000610 0.000244 0.002699 -0.006021 0.614963 Mulliken charges: 1 1 C -0.118209 2 C -0.118194 3 C -0.148828 4 C -0.280869 5 C -0.280877 6 C -0.148814 7 H 0.129791 8 H 0.130736 9 H 0.130735 10 H 0.129793 11 H 0.141626 12 H 0.150657 13 H 0.141627 14 H 0.150654 15 C 0.126666 16 O -0.507618 17 C 0.206187 18 C 0.126673 19 H 0.119559 20 H 0.143871 21 O -0.507623 22 H 0.141226 23 H 0.141228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012525 2 C 0.012543 3 C -0.019036 4 C 0.011413 5 C 0.011406 6 C -0.019021 15 C 0.267894 16 O -0.507618 17 C 0.469617 18 C 0.267899 21 O -0.507623 APT charges: 1 1 C -0.029108 2 C -0.029103 3 C 0.045552 4 C 0.072444 5 C 0.072442 6 C 0.045543 7 H -0.046252 8 H 0.006848 9 H 0.006844 10 H -0.046250 11 H -0.039038 12 H -0.023104 13 H -0.039037 14 H -0.023109 15 C 0.439882 16 O -0.690490 17 C 0.840524 18 C 0.439870 19 H -0.105499 20 H -0.075481 21 O -0.690486 22 H -0.066496 23 H -0.066495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022264 2 C -0.022256 3 C -0.000700 4 C 0.010298 5 C 0.010300 6 C -0.000707 15 C 0.373387 16 O -0.690490 17 C 0.659544 18 C 0.373374 21 O -0.690486 Electronic spatial extent (au): = 1323.8847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3962 Y= 0.0000 Z= 0.1100 Tot= 1.4005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4666 YY= -66.6800 ZZ= -63.4978 XY= 0.0000 XZ= 2.2598 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4149 YY= -1.7986 ZZ= 1.3837 XY= 0.0000 XZ= 2.2598 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0551 YYY= 0.0010 ZZZ= -2.8526 XYY= -8.7970 XXY= -0.0012 XXZ= 1.6040 XZZ= 5.9591 YZZ= -0.0001 YYZ= -2.2188 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5735 YYYY= -446.1620 ZZZZ= -383.3560 XXXY= -0.0007 XXXZ= 18.3973 YYYX= 0.0004 YYYZ= -0.0009 ZZZX= -7.7252 ZZZY= 0.0013 XXYY= -234.1581 XXZZ= -209.5776 YYZZ= -135.8159 XXYZ= -0.0007 YYXZ= 4.1034 ZZXY= 0.0003 N-N= 6.768453694838D+02 E-N=-2.518883231818D+03 KE= 4.960159337556D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151826 29.025955 2 O -19.151821 29.025938 3 O -10.276244 15.888561 4 O -10.237960 15.886709 5 O -10.237777 15.895162 6 O -10.192161 15.894925 7 O -10.192132 15.885908 8 O -10.185321 15.874792 9 O -10.184479 15.888910 10 O -10.182593 15.882783 11 O -10.182410 15.889136 12 O -1.082149 2.272860 13 O -0.991851 2.735967 14 O -0.862655 1.369741 15 O -0.752338 1.585478 16 O -0.749553 1.504781 17 O -0.741182 1.508666 18 O -0.641599 1.710412 19 O -0.618467 1.580669 20 O -0.592214 1.505197 21 O -0.587798 1.481391 22 O -0.527926 1.019467 23 O -0.509609 1.090712 24 O -0.497711 1.537112 25 O -0.485250 1.473066 26 O -0.448414 1.148347 27 O -0.437914 1.530853 28 O -0.433253 1.390267 29 O -0.405304 1.380156 30 O -0.405044 1.341395 31 O -0.394983 1.177544 32 O -0.386064 1.201041 33 O -0.375997 1.489598 34 O -0.351898 1.595867 35 O -0.336033 2.229622 36 O -0.323669 1.654709 37 O -0.307120 1.458547 38 O -0.299934 1.564438 39 O -0.262170 2.082138 40 O -0.261298 1.598876 41 O -0.237747 1.750272 42 V 0.011988 1.420263 43 V 0.081298 0.928770 44 V 0.101547 1.056453 45 V 0.109070 0.990918 46 V 0.130903 1.875333 47 V 0.135905 1.154164 48 V 0.140690 1.547308 49 V 0.144971 1.065509 50 V 0.154725 1.195058 51 V 0.171874 1.351200 52 V 0.173307 1.565916 53 V 0.176113 1.276542 54 V 0.202016 1.726016 55 V 0.205289 1.205768 56 V 0.210615 1.600621 57 V 0.220300 1.668012 58 V 0.223762 1.689171 59 V 0.227606 1.186062 60 V 0.239893 1.565358 61 V 0.246791 1.894765 62 V 0.255189 1.660485 63 V 0.280564 1.671708 64 V 0.317035 2.497325 65 V 0.345271 1.893512 66 V 0.398469 2.188397 67 V 0.422296 2.113908 68 V 0.487715 1.683003 69 V 0.500230 1.875782 70 V 0.516310 1.797417 71 V 0.538518 1.936601 72 V 0.552017 2.649276 73 V 0.555040 2.022136 74 V 0.564262 2.299697 75 V 0.595784 2.315279 76 V 0.595909 2.436492 77 V 0.611275 2.341451 78 V 0.622449 2.207585 79 V 0.635247 2.521090 80 V 0.640713 2.282408 81 V 0.667106 2.360031 82 V 0.675189 2.460597 83 V 0.678665 2.701750 84 V 0.710871 2.371356 85 V 0.711496 2.258030 86 V 0.768322 2.210302 87 V 0.784754 2.152610 88 V 0.807798 2.693016 89 V 0.810968 2.246826 90 V 0.825091 2.396519 91 V 0.831577 2.609379 92 V 0.845332 2.782009 93 V 0.848321 2.794855 94 V 0.852635 2.491802 95 V 0.864639 2.688574 96 V 0.867569 2.607184 97 V 0.880202 2.586336 98 V 0.899046 2.533796 99 V 0.916026 2.689448 100 V 0.920788 2.403061 101 V 0.933950 2.520588 102 V 0.941003 2.863221 103 V 0.948616 2.797694 104 V 0.963696 2.538985 105 V 1.026970 2.599221 106 V 1.031905 2.801718 107 V 1.087875 2.313492 108 V 1.106401 2.873992 109 V 1.112285 3.113233 110 V 1.160282 2.385026 111 V 1.174560 2.557653 112 V 1.198101 2.563084 113 V 1.213694 2.288034 114 V 1.256072 2.482322 115 V 1.304551 2.609668 116 V 1.330270 2.550909 117 V 1.373323 2.938081 118 V 1.392128 2.867203 119 V 1.484955 2.626375 120 V 1.489186 2.678832 121 V 1.532257 2.725563 122 V 1.583407 2.743359 123 V 1.609082 2.759901 124 V 1.626010 2.897389 125 V 1.638784 2.834766 126 V 1.671241 2.897853 127 V 1.699110 2.985464 128 V 1.712297 3.008872 129 V 1.743389 2.989162 130 V 1.765972 3.036805 131 V 1.771535 3.108311 132 V 1.781080 3.047552 133 V 1.835617 3.349439 134 V 1.837334 3.057463 135 V 1.871289 3.324817 136 V 1.905903 3.274342 137 V 1.925477 3.386960 138 V 1.932699 3.290052 139 V 1.996948 3.526674 140 V 2.011164 3.875263 141 V 2.014891 3.692706 142 V 2.021880 3.390735 143 V 2.051281 3.636508 144 V 2.056862 3.503462 145 V 2.072697 3.516117 146 V 2.096761 3.527845 147 V 2.125128 3.543076 148 V 2.129799 3.630643 149 V 2.187535 3.452349 150 V 2.210528 3.741795 151 V 2.215841 3.872387 152 V 2.244301 3.803106 153 V 2.262997 3.677183 154 V 2.310456 3.759814 155 V 2.366528 3.767646 156 V 2.373245 3.814640 157 V 2.391432 3.785976 158 V 2.412061 3.733126 159 V 2.441011 4.009713 160 V 2.462859 3.895299 161 V 2.468494 3.929467 162 V 2.488319 3.944470 163 V 2.544726 3.988173 164 V 2.572627 4.036374 165 V 2.623657 4.312874 166 V 2.669946 4.162778 167 V 2.676348 4.199986 168 V 2.695377 4.183499 169 V 2.706782 4.236003 170 V 2.727021 4.238417 171 V 2.777227 4.474801 172 V 2.821226 4.339784 173 V 2.825565 4.374061 174 V 2.868937 4.648348 175 V 2.898722 4.625903 176 V 2.927012 4.664071 177 V 2.990528 4.590988 178 V 3.155458 5.126092 179 V 4.018394 10.853070 180 V 4.174485 10.154022 181 V 4.214135 10.610387 182 V 4.268142 10.215503 183 V 4.274212 10.388544 184 V 4.414636 10.638236 185 V 4.428069 10.558453 186 V 4.560226 10.555422 187 V 4.564609 10.636582 188 V 4.712736 11.132674 189 V 5.031408 12.107630 Total kinetic energy from orbitals= 4.960159337556D+02 Exact polarizability: 96.203 0.000 87.405 6.494 0.000 78.993 Approx polarizability: 131.465 0.001 142.587 10.746 -0.001 114.211 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 --- -9.0124 -0.0003 0.0002 0.0006 2.5214 5.5267 Low frequencies --- 109.4401 160.4336 236.3303 Diagonal vibrational polarizability: 12.0636865 3.4788384 9.7421508 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 -- 109.4388 160.4300 236.3296 Red. masses -- 5.2722 2.3074 4.1894 Frc consts -- 0.0372 0.0350 0.1379 IR Inten -- 0.0540 7.8363 4.4491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 2 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 3 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 5 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 6 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 7 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 8 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 9 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 10 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 11 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 12 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 13 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 14 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 15 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 16 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 17 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 18 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 19 1 0.00 -0.42 0.00 0.66 0.00 -0.13 0.03 0.00 0.11 20 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 21 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 22 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 23 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 4 5 6 A A A Frequencies -- 249.8926 349.9295 366.9340 Red. masses -- 1.8124 2.4550 4.5026 Frc consts -- 0.0667 0.1771 0.3572 IR Inten -- 0.0736 1.3557 0.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.09 0.00 0.13 0.03 0.17 -0.01 2 6 -0.01 0.03 0.03 -0.09 0.00 0.13 -0.03 0.17 0.01 3 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 5 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 6 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 7 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 8 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 9 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 10 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 11 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 13 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 15 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 17 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 18 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 19 1 0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 20 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 21 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 22 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 23 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 397.3402 489.1539 584.4077 Red. masses -- 4.5434 4.1540 4.1232 Frc consts -- 0.4226 0.5856 0.8297 IR Inten -- 0.4113 1.9341 0.3610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 5 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 6 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 7 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 8 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 9 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 10 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 11 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 12 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 13 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 14 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 15 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 16 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 17 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 18 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 19 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 20 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 21 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 22 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 23 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 10 11 12 A A A Frequencies -- 621.0668 638.7791 717.0442 Red. masses -- 3.7222 5.9255 1.5323 Frc consts -- 0.8459 1.4245 0.4642 IR Inten -- 0.3804 4.0435 37.2637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 2 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 3 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 4 6 0.01 -0.11 0.14 0.01 0.05 0.22 0.00 -0.01 -0.05 5 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 0.00 0.01 -0.05 6 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 7 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 8 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 9 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 10 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 11 1 -0.07 -0.09 -0.25 -0.06 0.07 0.04 -0.06 -0.05 -0.09 12 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 13 1 0.07 -0.09 0.25 -0.06 -0.07 0.04 -0.06 0.05 -0.09 14 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 15 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 16 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 17 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 18 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 19 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 20 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 21 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 22 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 23 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 13 14 15 A A A Frequencies -- 743.7061 793.4779 797.1769 Red. masses -- 9.8779 5.1400 3.9061 Frc consts -- 3.2190 1.9067 1.4625 IR Inten -- 0.2188 5.0837 0.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 4 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 5 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 6 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 7 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 8 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 9 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.17 0.15 -0.10 10 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 11 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.14 -0.28 12 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.05 13 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 14 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 16 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 17 6 0.18 0.00 0.16 0.00 -0.05 0.00 -0.05 0.00 -0.04 18 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.11 0.18 19 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 20 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 21 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 22 1 -0.03 -0.05 0.05 0.01 0.16 -0.18 -0.17 -0.25 0.13 23 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 16 17 18 A A A Frequencies -- 832.5952 835.1187 870.2038 Red. masses -- 1.5246 2.6293 2.1895 Frc consts -- 0.6227 1.0804 0.9769 IR Inten -- 7.4434 4.5562 7.1228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.06 0.03 0.04 0.03 0.00 -0.03 2 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 3 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.03 0.10 4 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 5 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 6 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.03 0.10 7 1 0.00 -0.05 -0.07 0.03 -0.11 -0.14 -0.19 0.02 0.38 8 1 -0.07 -0.02 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 9 1 -0.07 0.01 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 10 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 11 1 -0.23 -0.28 -0.22 0.01 0.16 -0.24 -0.10 -0.31 -0.15 12 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 -0.11 0.03 0.04 13 1 -0.23 0.28 -0.23 -0.01 0.16 0.23 -0.10 0.31 -0.15 14 1 -0.19 -0.34 0.34 0.01 0.15 0.33 -0.11 -0.03 0.04 15 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 16 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 18 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 20 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 21 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 22 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 23 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 19 20 21 A A A Frequencies -- 952.2383 962.6576 964.0963 Red. masses -- 2.2723 2.4475 1.3983 Frc consts -- 1.2140 1.3363 0.7658 IR Inten -- 15.3834 0.2340 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 2 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 3 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 4 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 5 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 6 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 7 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 -0.01 -0.04 8 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 9 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 10 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 11 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 12 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 13 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 14 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.01 16 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 18 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.01 19 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 20 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 21 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 22 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 23 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 22 23 24 A A A Frequencies -- 987.4227 999.6336 1025.1140 Red. masses -- 2.7198 4.9010 4.5522 Frc consts -- 1.5624 2.8855 2.8185 IR Inten -- 37.1392 16.4272 10.8031 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 3 6 0.05 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 5 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 6 6 -0.05 0.08 -0.04 -0.03 -0.01 -0.02 0.04 0.25 -0.01 7 1 0.20 0.08 0.12 -0.29 0.02 0.03 -0.11 0.25 0.13 8 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 9 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 10 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 11 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 12 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 13 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 14 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 15 6 -0.09 -0.05 -0.05 0.25 -0.10 0.12 0.14 -0.08 -0.11 16 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 17 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 18 6 0.09 -0.05 0.05 0.25 0.10 0.12 -0.14 -0.09 0.11 19 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 20 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 21 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 22 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 23 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 25 26 27 A A A Frequencies -- 1029.7179 1052.1608 1066.5381 Red. masses -- 2.4722 2.1482 3.1777 Frc consts -- 1.5444 1.4011 2.1297 IR Inten -- 8.1377 1.1164 11.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 2 6 0.04 0.01 0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 3 6 -0.08 -0.05 -0.07 0.01 -0.05 0.17 -0.10 0.00 0.02 4 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 5 6 0.01 -0.18 0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 6 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 7 1 -0.05 -0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 8 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 0.09 -0.17 0.11 9 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 -0.09 -0.17 -0.11 10 1 -0.05 0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 11 1 -0.01 -0.36 0.15 -0.01 -0.12 0.09 0.12 0.06 0.33 12 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 13 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 14 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 15 6 0.05 0.10 -0.01 0.07 0.05 -0.07 -0.16 0.04 -0.07 16 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 0.04 0.07 17 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 18 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 0.16 0.04 0.07 19 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.11 0.00 20 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 21 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 0.04 -0.07 22 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 23 1 0.12 0.41 -0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 28 29 30 A A A Frequencies -- 1092.3913 1117.4485 1137.8779 Red. masses -- 2.8526 2.7929 2.1858 Frc consts -- 2.0056 2.0548 1.6675 IR Inten -- 24.0658 12.4440 130.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 2 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 4 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 5 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 6 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 7 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 8 1 -0.18 0.17 0.06 0.03 -0.08 0.01 0.13 -0.27 0.07 9 1 -0.18 -0.17 0.06 -0.03 -0.08 -0.01 0.13 0.27 0.07 10 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 11 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 12 1 -0.04 0.34 -0.22 0.07 -0.09 -0.27 0.01 -0.06 0.06 13 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.06 14 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 16 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.04 -0.09 17 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 18 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 19 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.22 20 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 21 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.04 -0.09 22 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 23 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 31 32 33 A A A Frequencies -- 1154.9465 1169.2938 1191.0626 Red. masses -- 1.2928 1.0810 2.0034 Frc consts -- 1.0160 0.8708 1.6745 IR Inten -- 26.0448 8.2623 111.0819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 0.01 0.02 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 4 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 7 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 8 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 9 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 10 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 11 1 0.00 -0.06 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 12 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.03 13 1 0.00 0.06 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 14 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.03 15 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 16 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 17 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 18 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 19 1 0.28 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 20 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.36 0.00 0.62 21 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 22 1 -0.04 0.23 0.11 0.06 -0.23 -0.10 -0.07 0.18 0.08 23 1 -0.04 -0.23 0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 34 35 36 A A A Frequencies -- 1208.2442 1219.2405 1268.5732 Red. masses -- 1.2850 1.0615 1.1825 Frc consts -- 1.1052 0.9297 1.1212 IR Inten -- 3.2993 0.0105 0.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 5 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 6 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 7 1 0.20 -0.03 0.31 0.00 0.00 0.04 0.34 -0.01 -0.06 8 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 9 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 10 1 0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 0.06 11 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 0.04 0.39 -0.10 12 1 -0.02 0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 0.13 13 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 -0.04 0.39 0.10 14 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 -0.13 15 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 17 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 18 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 19 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 20 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 21 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 22 1 0.06 -0.05 -0.02 -0.01 0.07 0.03 -0.05 -0.15 -0.03 23 1 0.06 0.05 -0.02 0.01 0.07 -0.03 0.05 -0.15 0.03 37 38 39 A A A Frequencies -- 1289.0908 1303.3361 1326.0714 Red. masses -- 1.4871 1.6391 1.2623 Frc consts -- 1.4559 1.6404 1.3078 IR Inten -- 3.0270 0.5987 0.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 2 6 0.03 -0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 3 6 -0.11 -0.02 -0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 4 6 0.04 0.02 0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 5 6 0.04 -0.02 0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 6 6 -0.11 0.02 -0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 7 1 0.27 -0.03 0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 8 1 0.08 -0.14 0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 9 1 0.08 0.14 0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 10 1 0.27 0.03 0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 11 1 -0.03 0.30 -0.31 -0.03 0.09 -0.05 0.00 -0.21 0.11 12 1 0.00 -0.10 0.15 0.02 0.27 -0.17 -0.01 0.22 -0.15 13 1 -0.03 -0.30 -0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 14 1 0.00 0.10 0.15 -0.02 0.27 0.17 0.01 0.22 0.15 15 6 0.02 0.06 0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 16 8 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 0.02 -0.06 0.02 -0.05 0.02 0.06 0.01 0.03 0.02 19 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 21 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 0.02 22 1 0.19 0.29 0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 23 1 0.19 -0.29 0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 40 41 42 A A A Frequencies -- 1338.0836 1348.1545 1372.6877 Red. masses -- 1.3027 1.3190 1.6612 Frc consts -- 1.3743 1.4124 1.8443 IR Inten -- 0.7128 0.0026 0.3708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 0.02 -0.04 0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 3 6 0.05 -0.01 -0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 4 6 0.00 0.02 0.03 0.00 0.07 0.06 -0.01 0.05 0.02 5 6 0.00 0.02 -0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 6 6 -0.05 -0.01 0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 7 1 -0.34 0.00 0.04 0.13 0.00 -0.35 -0.47 -0.04 0.00 8 1 -0.13 0.22 -0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 9 1 0.13 0.22 0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 10 1 0.34 0.00 -0.04 -0.13 0.00 0.35 -0.47 0.04 0.00 11 1 0.02 -0.05 0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 12 1 -0.01 -0.15 0.12 0.00 -0.18 0.17 -0.01 0.19 -0.19 13 1 -0.02 -0.05 -0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 14 1 0.01 -0.15 -0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.19 15 6 -0.01 0.07 -0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 8 -0.02 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.07 0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 19 1 0.00 0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 20 1 0.00 0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 21 8 0.02 -0.02 0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 22 1 -0.13 -0.43 -0.17 -0.07 0.14 0.06 0.06 0.34 0.20 23 1 0.13 -0.43 0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 43 44 45 A A A Frequencies -- 1379.7057 1394.4989 1397.2895 Red. masses -- 1.2495 1.4847 1.3172 Frc consts -- 1.4014 1.7011 1.5152 IR Inten -- 8.2696 0.2847 1.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 3 6 -0.02 -0.03 0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 4 6 0.01 0.06 0.02 0.01 -0.01 0.01 0.00 0.06 0.01 5 6 0.01 -0.06 0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 6 6 -0.02 0.03 0.02 0.07 0.01 0.06 0.01 0.00 0.08 7 1 0.03 -0.03 -0.22 0.12 0.00 0.19 0.08 0.01 -0.42 8 1 0.00 -0.02 0.00 -0.10 0.25 -0.05 -0.02 0.02 0.00 9 1 0.00 0.02 0.00 0.10 0.25 0.05 -0.02 -0.02 0.00 10 1 0.03 0.03 -0.22 -0.12 0.00 -0.19 0.08 -0.01 -0.43 11 1 -0.02 0.20 -0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 12 1 -0.01 0.13 -0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 13 1 -0.02 -0.20 -0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 14 1 -0.01 -0.13 -0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 15 6 0.06 -0.02 -0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 16 8 0.01 0.02 0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 18 6 0.06 0.02 -0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 19 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.01 0.00 0.00 20 1 -0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 0.03 21 8 0.01 -0.02 0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 22 1 -0.57 -0.06 -0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.08 23 1 -0.57 0.06 -0.04 -0.52 -0.13 0.05 0.42 0.14 -0.08 46 47 48 A A A Frequencies -- 1410.5725 1457.6325 1523.1467 Red. masses -- 1.4984 1.2768 1.0745 Frc consts -- 1.7566 1.5984 1.4687 IR Inten -- 0.5741 9.2153 1.1306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 6 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 7 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 8 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 9 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 10 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 11 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 12 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 13 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 14 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 20 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 22 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 23 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1540.8986 1590.0790 1688.3555 Red. masses -- 1.0979 1.0941 5.7179 Frc consts -- 1.5359 1.6299 9.6031 IR Inten -- 6.4699 4.8689 1.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 10 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 11 1 -0.32 -0.24 -0.27 0.05 0.04 0.05 0.04 0.00 0.05 12 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 13 1 -0.32 0.24 -0.27 0.05 -0.04 0.05 0.04 0.00 0.05 14 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 19 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 20 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 23 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2984.8858 3066.6453 3070.3195 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6153 5.8774 6.0878 IR Inten -- 101.5848 16.4607 88.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 -0.12 0.00 0.00 0.02 0.00 11 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.02 12 1 -0.01 0.00 -0.01 0.40 0.16 0.19 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.02 14 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 20 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 23 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.05 0.11 55 56 57 A A A Frequencies -- 3073.9106 3076.3312 3087.4920 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0529 5.9246 6.1046 IR Inten -- 1.7197 33.8699 75.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.29 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.29 0.01 11 1 -0.06 0.02 0.04 0.38 -0.16 -0.24 0.09 -0.04 -0.06 12 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 -0.07 -0.03 -0.04 13 1 0.06 0.02 -0.04 0.38 0.16 -0.24 0.09 0.04 -0.06 14 1 -0.06 0.02 -0.03 -0.39 0.16 -0.19 -0.07 0.03 -0.04 15 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.05 16 8 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 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.06 0.00 0.01 0.15 0.00 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.26 0.64 0.00 -0.02 0.04 -0.01 0.23 -0.57 23 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 -0.01 -0.23 -0.57 58 59 60 A A A Frequencies -- 3096.0640 3099.8093 3100.6191 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1332 6.2650 6.1611 IR Inten -- 81.3919 0.1112 5.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.02 0.68 0.01 0.00 -0.02 0.00 0.02 0.60 0.01 8 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 9 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 10 1 -0.02 0.68 -0.01 0.00 -0.02 0.00 0.02 -0.60 0.01 11 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 0.09 -0.04 -0.06 12 1 0.07 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 13 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 0.09 0.04 -0.06 14 1 -0.07 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 8 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 0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 23 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 61 62 63 A A A Frequencies -- 3119.2138 3183.0779 3205.3587 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3388 6.4809 6.6688 IR Inten -- 41.3941 8.3882 31.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 9 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.01 0.01 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 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 -- 897.433061528.266261667.63884 X 0.99994 0.00000 0.01116 Y 0.00000 1.00000 -0.00001 Z -0.01116 0.00001 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09651 0.05667 0.05194 Rotational constants (GHZ): 2.01100 1.18091 1.08221 Zero-point vibrational energy 525848.5 (Joules/Mol) 125.68082 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.46 230.82 340.03 359.54 503.47 (Kelvin) 527.94 571.68 703.78 840.83 893.58 919.06 1031.67 1070.03 1141.64 1146.96 1197.92 1201.55 1252.03 1370.06 1385.05 1387.12 1420.68 1438.25 1474.91 1481.53 1513.82 1534.51 1571.71 1607.76 1637.15 1661.71 1682.35 1713.67 1738.39 1754.21 1825.19 1854.71 1875.21 1907.92 1925.20 1939.69 1974.99 1985.09 2006.37 2010.39 2029.50 2097.21 2191.47 2217.01 2287.77 2429.16 4294.58 4412.21 4417.50 4422.67 4426.15 4442.21 4454.54 4459.93 4461.09 4487.85 4579.73 4611.79 Zero-point correction= 0.200285 (Hartree/Particle) Thermal correction to Energy= 0.208330 Thermal correction to Enthalpy= 0.209274 Thermal correction to Gibbs Free Energy= 0.167566 Sum of electronic and zero-point Energies= -500.384595 Sum of electronic and thermal Energies= -500.376550 Sum of electronic and thermal Enthalpies= -500.375606 Sum of electronic and thermal Free Energies= -500.417314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.761 87.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.951 27.799 17.598 Vibration 1 0.606 1.942 3.279 Vibration 2 0.622 1.891 2.545 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.731 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.972 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.841558D-77 -77.074916 -177.471552 Total V=0 0.112113D+16 15.049655 34.653111 Vib (Bot) 0.210866D-90 -90.675993 -208.789190 Vib (Bot) 1 0.187170D+01 0.272235 0.626845 Vib (Bot) 2 0.125998D+01 0.100364 0.231097 Vib (Bot) 3 0.831071D+00 -0.080362 -0.185040 Vib (Bot) 4 0.781062D+00 -0.107314 -0.247101 Vib (Bot) 5 0.527272D+00 -0.277965 -0.640039 Vib (Bot) 6 0.497198D+00 -0.303470 -0.698766 Vib (Bot) 7 0.449445D+00 -0.347323 -0.799741 Vib (Bot) 8 0.339215D+00 -0.469525 -1.081121 Vib (Bot) 9 0.259594D+00 -0.585705 -1.348635 Vib (V=0) 0.280917D+02 1.448578 3.335473 Vib (V=0) 1 0.243733D+01 0.386914 0.890903 Vib (V=0) 2 0.185556D+01 0.268476 0.618189 Vib (V=0) 3 0.146989D+01 0.167284 0.385185 Vib (V=0) 4 0.142739D+01 0.154544 0.355850 Vib (V=0) 5 0.122665D+01 0.088720 0.204284 Vib (V=0) 6 0.120513D+01 0.081033 0.186586 Vib (V=0) 7 0.117231D+01 0.069043 0.158976 Vib (V=0) 8 0.110421D+01 0.043051 0.099128 Vib (V=0) 9 0.106337D+01 0.026686 0.061446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541375D+06 5.733498 13.201867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023140 -0.000041378 -0.000018736 2 6 0.000032293 0.000042622 -0.000019652 3 6 0.000000069 0.000044755 0.000010891 4 6 -0.000008471 0.000027014 -0.000021162 5 6 -0.000015989 -0.000026450 -0.000016171 6 6 -0.000037724 -0.000024880 0.000039996 7 1 0.000009830 0.000000954 -0.000008619 8 1 -0.000006930 0.000003007 0.000020338 9 1 -0.000006476 -0.000002097 0.000019534 10 1 0.000004414 0.000001896 -0.000004991 11 1 -0.000007693 -0.000004049 0.000012956 12 1 0.000011328 0.000022170 -0.000018713 13 1 -0.000007218 0.000004738 0.000013019 14 1 0.000011265 -0.000022817 -0.000017732 15 6 -0.000031187 -0.000014988 -0.000008611 16 8 -0.000010737 -0.000018858 -0.000014963 17 6 0.000023740 0.000001542 0.000043473 18 6 0.000001668 -0.000008760 -0.000036234 19 1 0.000011338 -0.000000219 0.000035366 20 1 -0.000010356 0.000000353 -0.000006785 21 8 -0.000002243 0.000018846 -0.000012496 22 1 0.000010555 -0.000008756 0.000002216 23 1 0.000005385 0.000005356 0.000007077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044755 RMS 0.000019328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052726 RMS 0.000008548 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00152 0.00284 0.00867 0.01034 Eigenvalues --- 0.01344 0.01692 0.01751 0.02314 0.02387 Eigenvalues --- 0.02513 0.03083 0.03364 0.03536 0.03808 Eigenvalues --- 0.03862 0.04193 0.04298 0.04560 0.04784 Eigenvalues --- 0.05098 0.05139 0.05674 0.05698 0.06179 Eigenvalues --- 0.06250 0.06349 0.07307 0.08221 0.08229 Eigenvalues --- 0.09069 0.09551 0.10301 0.10808 0.11604 Eigenvalues --- 0.13354 0.14098 0.17293 0.18266 0.18677 Eigenvalues --- 0.19515 0.20125 0.21231 0.21756 0.23701 Eigenvalues --- 0.23762 0.27498 0.28296 0.28943 0.29504 Eigenvalues --- 0.29851 0.31321 0.33248 0.33664 0.33724 Eigenvalues --- 0.33883 0.33961 0.34010 0.34357 0.35282 Eigenvalues --- 0.35943 0.36037 0.52649 Angle between quadratic step and forces= 63.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026662 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 -0.00005 0.00000 -0.00009 -0.00009 2.53139 R2 2.86211 -0.00002 0.00000 -0.00011 -0.00011 2.86200 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.86210 -0.00002 0.00000 -0.00010 -0.00010 2.86200 R5 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R6 2.93692 -0.00001 0.00000 -0.00005 -0.00005 2.93687 R7 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R8 2.93159 -0.00002 0.00000 -0.00014 -0.00014 2.93146 R9 2.93760 -0.00003 0.00000 -0.00008 -0.00008 2.93752 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.06890 0.00001 0.00000 0.00003 0.00003 2.06892 R12 2.93692 -0.00002 0.00000 -0.00005 -0.00005 2.93687 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06890 0.00002 0.00000 0.00003 0.00003 2.06892 R15 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R16 2.93133 0.00002 0.00000 0.00013 0.00013 2.93146 R17 4.41837 0.00001 0.00000 0.00004 0.00004 4.41841 R18 4.41858 0.00000 0.00000 -0.00017 -0.00017 4.41841 R19 2.69849 0.00001 0.00000 0.00005 0.00005 2.69854 R20 2.93830 -0.00001 0.00000 -0.00008 -0.00008 2.93822 R21 2.06798 -0.00001 0.00000 -0.00003 -0.00003 2.06795 R22 2.66927 0.00003 0.00000 0.00010 0.00010 2.66936 R23 2.08337 0.00001 0.00000 0.00009 0.00009 2.08345 R24 2.07264 -0.00001 0.00000 -0.00002 -0.00002 2.07262 R25 2.66927 0.00002 0.00000 0.00009 0.00009 2.66936 R26 2.69848 0.00001 0.00000 0.00005 0.00005 2.69854 R27 2.06797 -0.00001 0.00000 -0.00002 -0.00002 2.06795 A1 1.99685 0.00000 0.00000 -0.00002 -0.00002 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 0.00000 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16224 0.00000 0.00000 0.00001 0.00001 2.16225 A6 2.12402 0.00000 0.00000 -0.00001 -0.00001 2.12401 A7 1.88601 -0.00001 0.00000 0.00006 0.00006 1.88607 A8 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A9 1.85591 0.00000 0.00000 0.00020 0.00020 1.85611 A10 1.93270 0.00000 0.00000 0.00003 0.00003 1.93273 A11 1.90010 0.00001 0.00000 -0.00016 -0.00016 1.89995 A12 1.91876 -0.00001 0.00000 -0.00014 -0.00014 1.91862 A13 1.91091 0.00000 0.00000 -0.00002 -0.00002 1.91089 A14 1.90192 0.00001 0.00000 0.00016 0.00016 1.90208 A15 1.90281 0.00000 0.00000 -0.00031 -0.00031 1.90250 A16 1.93635 -0.00001 0.00000 -0.00005 -0.00005 1.93630 A17 1.94436 0.00001 0.00000 0.00020 0.00020 1.94456 A18 1.86644 0.00000 0.00000 0.00002 0.00002 1.86646 A19 1.91092 0.00000 0.00000 -0.00003 -0.00003 1.91089 A20 1.93634 0.00000 0.00000 -0.00004 -0.00004 1.93630 A21 1.94437 0.00000 0.00000 0.00019 0.00019 1.94456 A22 1.90192 0.00000 0.00000 0.00016 0.00016 1.90208 A23 1.90282 0.00000 0.00000 -0.00031 -0.00031 1.90250 A24 1.86643 0.00000 0.00000 0.00003 0.00003 1.86646 A25 1.88601 0.00000 0.00000 0.00006 0.00006 1.88607 A26 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85595 0.00000 0.00000 0.00016 0.00016 1.85611 A28 1.93270 0.00000 0.00000 0.00003 0.00003 1.93273 A29 1.90013 0.00000 0.00000 -0.00018 -0.00018 1.89995 A30 1.91871 0.00000 0.00000 -0.00010 -0.00010 1.91862 A31 2.00781 0.00000 0.00000 0.00027 0.00027 2.00808 A32 2.00776 0.00000 0.00000 0.00032 0.00032 2.00808 A33 1.98841 0.00000 0.00000 -0.00016 -0.00016 1.98825 A34 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A35 1.91017 0.00001 0.00000 0.00013 0.00013 1.91030 A36 1.83111 0.00000 0.00000 0.00002 0.00002 1.83113 A37 1.86932 0.00000 0.00000 0.00001 0.00001 1.86932 A38 1.95302 0.00000 0.00000 0.00001 0.00001 1.95303 A39 1.90392 0.00000 0.00000 0.00009 0.00009 1.90401 A40 1.92828 0.00001 0.00000 0.00009 0.00009 1.92838 A41 1.90349 0.00000 0.00000 -0.00007 -0.00007 1.90341 A42 1.89032 -0.00001 0.00000 -0.00005 -0.00005 1.89027 A43 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A44 1.92828 0.00001 0.00000 0.00010 0.00010 1.92838 A45 1.90349 0.00000 0.00000 -0.00008 -0.00008 1.90341 A46 1.91147 -0.00001 0.00000 -0.00005 -0.00005 1.91142 A47 1.98841 -0.00001 0.00000 -0.00016 -0.00016 1.98825 A48 1.91014 0.00001 0.00000 0.00016 0.00016 1.91030 A49 1.83110 0.00001 0.00000 0.00003 0.00003 1.83113 A50 1.95302 0.00000 0.00000 0.00000 0.00000 1.95303 A51 1.86932 0.00000 0.00000 0.00001 0.00001 1.86932 A52 1.05483 0.00000 0.00000 0.00020 0.00020 1.05503 A53 1.87856 -0.00001 0.00000 -0.00068 -0.00068 1.87788 A54 1.87858 -0.00001 0.00000 -0.00070 -0.00070 1.87788 A55 1.90392 0.00000 0.00000 0.00008 0.00008 1.90401 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12718 -0.00001 0.00000 -0.00089 -0.00089 3.12629 D3 -3.12716 0.00001 0.00000 0.00087 0.00087 -3.12629 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -1.00825 0.00000 0.00000 -0.00002 -0.00002 -1.00827 D6 3.13316 0.00000 0.00000 -0.00012 -0.00012 3.13305 D7 1.02940 0.00000 0.00000 -0.00012 -0.00012 1.02928 D8 2.11925 -0.00001 0.00000 -0.00086 -0.00086 2.11840 D9 -0.02252 -0.00001 0.00000 -0.00096 -0.00096 -0.02348 D10 -2.12628 -0.00001 0.00000 -0.00096 -0.00096 -2.12724 D11 1.00828 0.00000 0.00000 -0.00002 -0.00002 1.00827 D12 -3.13312 0.00000 0.00000 0.00007 0.00007 -3.13305 D13 -1.02931 -0.00001 0.00000 0.00003 0.00003 -1.02928 D14 -2.11926 0.00001 0.00000 0.00086 0.00086 -2.11840 D15 0.02253 0.00001 0.00000 0.00095 0.00095 0.02348 D16 2.12633 0.00000 0.00000 0.00091 0.00091 2.12724 D17 -0.95638 0.00000 0.00000 0.00002 0.00002 -0.95636 D18 1.16434 0.00000 0.00000 0.00004 0.00004 1.16438 D19 -3.08752 0.00000 0.00000 -0.00002 -0.00002 -3.08754 D20 -3.11938 0.00000 0.00000 -0.00006 -0.00006 -3.11944 D21 -0.99866 0.00000 0.00000 -0.00004 -0.00004 -0.99870 D22 1.03266 0.00000 0.00000 -0.00009 -0.00009 1.03256 D23 1.05236 0.00001 0.00000 0.00021 0.00021 1.05257 D24 -3.11010 0.00000 0.00000 0.00022 0.00022 -3.10988 D25 -1.07878 0.00000 0.00000 0.00017 0.00017 -1.07861 D26 3.01974 0.00000 0.00000 -0.00016 -0.00016 3.01958 D27 0.97542 0.00000 0.00000 -0.00007 -0.00007 0.97534 D28 -1.17152 0.00000 0.00000 -0.00016 -0.00016 -1.17167 D29 0.99159 0.00000 0.00000 -0.00025 -0.00025 0.99134 D30 -1.05273 0.00000 0.00000 -0.00017 -0.00017 -1.05290 D31 3.08352 0.00000 0.00000 -0.00025 -0.00025 3.08327 D32 -1.12837 0.00000 0.00000 -0.00010 -0.00010 -1.12847 D33 3.11049 0.00000 0.00000 -0.00001 -0.00001 3.11048 D34 0.96356 0.00000 0.00000 -0.00010 -0.00010 0.96346 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.09985 0.00000 0.00000 0.00014 0.00014 2.09998 D37 -2.10607 0.00000 0.00000 0.00027 0.00027 -2.10580 D38 -2.09982 0.00000 0.00000 -0.00016 -0.00016 -2.09998 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.07728 0.00000 0.00000 0.00013 0.00013 2.07741 D41 2.10608 0.00000 0.00000 -0.00029 -0.00029 2.10580 D42 -2.07727 0.00000 0.00000 -0.00013 -0.00013 -2.07741 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.43431 0.00001 0.00000 0.00062 0.00062 1.43493 D45 -0.67650 0.00001 0.00000 0.00072 0.00072 -0.67578 D46 -2.79501 0.00001 0.00000 0.00066 0.00066 -2.79436 D47 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D48 3.11933 0.00000 0.00000 0.00011 0.00011 3.11944 D49 -1.05246 0.00000 0.00000 -0.00010 -0.00010 -1.05257 D50 -1.16437 0.00000 0.00000 -0.00001 -0.00001 -1.16438 D51 0.99862 0.00000 0.00000 0.00008 0.00008 0.99870 D52 3.11001 0.00000 0.00000 -0.00014 -0.00014 3.10988 D53 3.08751 0.00000 0.00000 0.00003 0.00003 3.08754 D54 -1.03269 0.00000 0.00000 0.00012 0.00012 -1.03256 D55 1.07870 0.00000 0.00000 -0.00009 -0.00009 1.07861 D56 0.67656 -0.00001 0.00000 -0.00079 -0.00079 0.67578 D57 -1.43427 -0.00001 0.00000 -0.00066 -0.00066 -1.43493 D58 2.79506 -0.00001 0.00000 -0.00070 -0.00070 2.79436 D59 -0.97542 0.00000 0.00000 0.00008 0.00008 -0.97534 D60 -3.01975 0.00000 0.00000 0.00017 0.00017 -3.01958 D61 1.17152 0.00000 0.00000 0.00015 0.00015 1.17167 D62 1.05276 0.00000 0.00000 0.00014 0.00014 1.05290 D63 -0.99157 0.00000 0.00000 0.00023 0.00023 -0.99134 D64 -3.08348 0.00000 0.00000 0.00021 0.00021 -3.08327 D65 -3.11048 0.00000 0.00000 0.00000 0.00000 -3.11048 D66 1.12837 0.00000 0.00000 0.00010 0.00010 1.12847 D67 -0.96354 0.00000 0.00000 0.00008 0.00008 -0.96346 D68 -0.74040 0.00001 0.00000 0.00089 0.00089 -0.73952 D69 1.01663 0.00000 0.00000 0.00046 0.00046 1.01709 D70 0.74038 -0.00001 0.00000 -0.00086 -0.00086 0.73952 D71 -1.01662 -0.00001 0.00000 -0.00048 -0.00048 -1.01709 D72 -1.88902 0.00001 0.00000 -0.00016 -0.00016 -1.88917 D73 0.20126 0.00001 0.00000 -0.00025 -0.00025 0.20101 D74 2.27935 0.00000 0.00000 -0.00023 -0.00023 2.27912 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.14091 -0.00001 0.00000 -0.00019 -0.00019 2.14072 D77 -2.12133 -0.00001 0.00000 -0.00016 -0.00016 -2.12149 D78 -2.14091 0.00001 0.00000 0.00019 0.00019 -2.14072 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 2.02095 0.00000 0.00000 0.00002 0.00002 2.02097 D81 2.12133 0.00001 0.00000 0.00016 0.00016 2.12149 D82 -2.02094 0.00000 0.00000 -0.00003 -0.00003 -2.02097 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 1.77802 0.00000 0.00000 0.00060 0.00060 1.77861 D85 -2.40566 0.00001 0.00000 0.00061 0.00061 -2.40505 D86 -0.33617 0.00000 0.00000 0.00045 0.00045 -0.33571 D87 -1.60213 0.00001 0.00000 0.00001 0.00001 -1.60212 D88 -0.48937 0.00000 0.00000 -0.00005 -0.00005 -0.48942 D89 2.58520 0.00000 0.00000 0.00004 0.00004 2.58524 D90 -2.58522 0.00000 0.00000 -0.00002 -0.00002 -2.58524 D91 0.48934 0.00000 0.00000 0.00008 0.00008 0.48942 D92 1.60211 0.00000 0.00000 0.00001 0.00001 1.60212 D93 0.33617 0.00000 0.00000 -0.00046 -0.00046 0.33571 D94 -1.77801 0.00000 0.00000 -0.00060 -0.00060 -1.77861 D95 2.40566 -0.00001 0.00000 -0.00061 -0.00061 2.40505 D96 1.88904 -0.00001 0.00000 0.00014 0.00014 1.88917 D97 -0.20127 0.00000 0.00000 0.00026 0.00026 -0.20101 D98 -2.27936 0.00000 0.00000 0.00024 0.00024 -2.27912 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.055874D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5513 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5542 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,18) 1.5512 -DE/DX = 0.0 ! ! R17 R(12,19) 2.3381 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3382 -DE/DX = 0.0 ! ! R19 R(15,16) 1.428 -DE/DX = 0.0 ! ! R20 R(15,18) 1.5549 -DE/DX = 0.0 ! ! R21 R(15,23) 1.0943 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4125 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1025 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4125 -DE/DX = 0.0 ! ! R26 R(18,21) 1.428 -DE/DX = 0.0 ! ! R27 R(18,22) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4111 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8865 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.6971 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4099 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8872 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0604 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.74 -DE/DX = 0.0 ! ! A9 A(2,3,15) 106.3359 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.7356 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.8679 -DE/DX = 0.0 ! ! A12 A(7,3,15) 109.9369 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4873 -DE/DX = 0.0 ! ! A14 A(3,4,13) 108.972 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.023 -DE/DX = 0.0 ! ! A16 A(5,4,13) 110.9447 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.4036 -DE/DX = 0.0 ! ! A18 A(13,4,14) 106.9392 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4879 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9439 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.4043 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9718 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.0233 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.9386 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0605 -DE/DX = 0.0 ! ! A26 A(1,6,10) 112.7395 -DE/DX = 0.0 ! ! A27 A(1,6,18) 106.3381 -DE/DX = 0.0 ! ! A28 A(5,6,10) 110.7353 -DE/DX = 0.0 ! ! A29 A(5,6,18) 108.8694 -DE/DX = 0.0 ! ! A30 A(10,6,18) 109.9341 -DE/DX = 0.0 ! ! A31 A(5,12,19) 115.0393 -DE/DX = 0.0 ! ! A32 A(4,14,19) 115.0363 -DE/DX = 0.0 ! ! A33 A(3,15,16) 113.9275 -DE/DX = 0.0 ! ! A34 A(3,15,18) 109.5173 -DE/DX = 0.0 ! ! A35 A(3,15,23) 109.4447 -DE/DX = 0.0 ! ! A36 A(16,15,18) 104.9148 -DE/DX = 0.0 ! ! A37 A(16,15,23) 107.1039 -DE/DX = 0.0 ! ! A38 A(18,15,23) 111.8996 -DE/DX = 0.0 ! ! A39 A(15,16,17) 109.0866 -DE/DX = 0.0 ! ! A40 A(16,17,19) 110.4826 -DE/DX = 0.0 ! ! A41 A(16,17,20) 109.0617 -DE/DX = 0.0 ! ! A42 A(16,17,21) 108.3073 -DE/DX = 0.0 ! ! A43 A(19,17,20) 109.411 -DE/DX = 0.0 ! ! A44 A(19,17,21) 110.4823 -DE/DX = 0.0 ! ! A45 A(20,17,21) 109.062 -DE/DX = 0.0 ! ! A46 A(6,18,15) 109.5189 -DE/DX = 0.0 ! ! A47 A(6,18,21) 113.9275 -DE/DX = 0.0 ! ! A48 A(6,18,22) 109.443 -DE/DX = 0.0 ! ! A49 A(15,18,21) 104.9145 -DE/DX = 0.0 ! ! A50 A(15,18,22) 111.9 -DE/DX = 0.0 ! ! A51 A(21,18,22) 107.1039 -DE/DX = 0.0 ! ! A52 A(12,19,14) 60.4374 -DE/DX = 0.0 ! ! A53 A(12,19,17) 107.6334 -DE/DX = 0.0 ! ! A54 A(14,19,17) 107.6347 -DE/DX = 0.0 ! ! A55 A(17,21,18) 109.0868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1742 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.1733 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7684 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.517 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) 58.9802 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 121.4242 -DE/DX = 0.0 ! ! D9 D(9,1,6,10) -1.2903 -DE/DX = 0.0 ! ! D10 D(9,1,6,18) -121.8271 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7704 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.5144 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -58.9753 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.4246 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 1.2907 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 121.8298 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7966 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 66.7117 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.9021 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.7275 -DE/DX = 0.0 ! ! D21 D(7,3,4,13) -57.2191 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 59.167 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 60.2959 -DE/DX = 0.0 ! ! D24 D(15,3,4,13) -178.1957 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -61.8095 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) 173.0183 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 55.8874 -DE/DX = 0.0 ! ! D28 D(2,3,15,23) -67.1229 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 56.814 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -60.3169 -DE/DX = 0.0 ! ! D31 D(4,3,15,23) 176.6728 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -64.6509 -DE/DX = 0.0 ! ! D33 D(7,3,15,18) 178.2182 -DE/DX = 0.0 ! ! D34 D(7,3,15,23) 55.2079 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0009 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3124 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -120.6689 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -120.3109 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 119.0193 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.6696 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -119.019 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) -0.0002 -DE/DX = 0.0 ! ! D44 D(3,4,14,19) 82.1802 -DE/DX = 0.0 ! ! D45 D(5,4,14,19) -38.7605 -DE/DX = 0.0 ! ! D46 D(13,4,14,19) -160.1425 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 54.7943 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 178.7244 -DE/DX = 0.0 ! ! D49 D(4,5,6,18) -60.3018 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -66.7133 -DE/DX = 0.0 ! ! D51 D(11,5,6,10) 57.2168 -DE/DX = 0.0 ! ! D52 D(11,5,6,18) 178.1906 -DE/DX = 0.0 ! ! D53 D(12,5,6,1) 176.9011 -DE/DX = 0.0 ! ! D54 D(12,5,6,10) -59.1687 -DE/DX = 0.0 ! ! D55 D(12,5,6,18) 61.8051 -DE/DX = 0.0 ! ! D56 D(4,5,12,19) 38.7642 -DE/DX = 0.0 ! ! D57 D(6,5,12,19) -82.1778 -DE/DX = 0.0 ! ! D58 D(11,5,12,19) 160.1452 -DE/DX = 0.0 ! ! D59 D(1,6,18,15) -55.8876 -DE/DX = 0.0 ! ! D60 D(1,6,18,21) -173.0192 -DE/DX = 0.0 ! ! D61 D(1,6,18,22) 67.1232 -DE/DX = 0.0 ! ! D62 D(5,6,18,15) 60.3188 -DE/DX = 0.0 ! ! D63 D(5,6,18,21) -56.8129 -DE/DX = 0.0 ! ! D64 D(5,6,18,22) -176.6705 -DE/DX = 0.0 ! ! D65 D(10,6,18,15) -178.2176 -DE/DX = 0.0 ! ! D66 D(10,6,18,21) 64.6508 -DE/DX = 0.0 ! ! D67 D(10,6,18,22) -55.2068 -DE/DX = 0.0 ! ! D68 D(5,12,19,14) -42.422 -DE/DX = 0.0 ! ! D69 D(5,12,19,17) 58.2486 -DE/DX = 0.0 ! ! D70 D(4,14,19,12) 42.4207 -DE/DX = 0.0 ! ! D71 D(4,14,19,17) -58.2478 -DE/DX = 0.0 ! ! D72 D(3,15,16,17) -108.2326 -DE/DX = 0.0 ! ! D73 D(18,15,16,17) 11.5316 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) 130.597 -DE/DX = 0.0 ! ! D75 D(3,15,18,6) -0.0004 -DE/DX = 0.0 ! ! D76 D(3,15,18,21) 122.6649 -DE/DX = 0.0 ! ! D77 D(3,15,18,22) -121.5433 -DE/DX = 0.0 ! ! D78 D(16,15,18,6) -122.665 -DE/DX = 0.0 ! ! D79 D(16,15,18,21) 0.0003 -DE/DX = 0.0 ! ! D80 D(16,15,18,22) 115.7922 -DE/DX = 0.0 ! ! D81 D(23,15,18,6) 121.5432 -DE/DX = 0.0 ! ! D82 D(23,15,18,21) -115.7915 -DE/DX = 0.0 ! ! D83 D(23,15,18,22) 0.0004 -DE/DX = 0.0 ! ! D84 D(15,16,17,19) 101.8728 -DE/DX = 0.0 ! ! D85 D(15,16,17,20) -137.8342 -DE/DX = 0.0 ! ! D86 D(15,16,17,21) -19.2609 -DE/DX = 0.0 ! ! D87 D(16,17,19,12) -91.7955 -DE/DX = 0.0 ! ! D88 D(16,17,19,14) -28.0388 -DE/DX = 0.0 ! ! D89 D(20,17,19,12) 148.121 -DE/DX = 0.0 ! ! D90 D(20,17,19,14) -148.1223 -DE/DX = 0.0 ! ! D91 D(21,17,19,12) 28.0373 -DE/DX = 0.0 ! ! D92 D(21,17,19,14) 91.794 -DE/DX = 0.0 ! ! D93 D(16,17,21,18) 19.2612 -DE/DX = 0.0 ! ! D94 D(19,17,21,18) -101.8726 -DE/DX = 0.0 ! ! D95 D(20,17,21,18) 137.8343 -DE/DX = 0.0 ! ! D96 D(6,18,21,17) 108.2339 -DE/DX = 0.0 ! ! D97 D(15,18,21,17) -11.5322 -DE/DX = 0.0 ! ! D98 D(22,18,21,17) -130.5979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C9H12O2|LCL114|25- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.9872989324,0.6700024837,-0.7 028639928|C,-1.9874188832,-0.6695972134,-0.703050855|C,-0.7733103199,- 1.2957077657,-0.0489742259|C,-0.6931689918,-0.7774622021,1.4140299502| C,-0.6930261545,0.7770494604,1.4142509433|C,-0.7730959541,1.2957411087 ,-0.0486015718|H,-0.7974062253,-2.3892575133,-0.0717710057|H,-2.787874 324,-1.2754779961,-1.1196146751|H,-2.7876642051,1.2761313989,-1.119239 3387|H,-0.7970454794,2.3892992004,-0.0710666272|H,-1.5459264076,1.1682 884007,1.9777002796|H,0.2108548591,1.1764477183,1.8855239385|H,-1.5461 425414,-1.1687197864,1.9773566292|H,0.2106447575,-1.1771494665,1.88518 76632|C,0.4607868198,-0.7773281679,-0.8331393379|O,1.7123813184,-1.145 0135531,-0.2522418367|C,2.3102565738,-0.0001655458,0.3196551463|C,0.46 0844408,0.7775529299,-0.8328636714|H,2.1753862208,-0.0003487691,1.4138 454996|H,3.3815313882,-0.0001691093,0.0844305464|O,1.7124690281,1.1449 311424,-0.2518436675|H,0.4450399712,1.1859030586,-1.8480217775|H,0.444 9587537,-1.1853103732,-1.848446983||Version=EM64W-G09RevD.01|State=1-A |HF=-500.5848802|RMSD=1.995e-009|RMSF=1.933e-005|ZeroPoint=0.2002851|T hermal=0.2083298|Dipole=-0.5497042,0.0000193,0.0377296|DipoleDeriv=0.0 484427,-0.008968,0.1377071,0.0255703,0.002087,0.0224936,0.1719837,0.02 76369,-0.1378523,0.0484518,0.008909,0.1376952,-0.0256345,0.0021019,-0. 0224704,0.1719858,-0.0276087,-0.1378638,-0.0928666,-0.0101846,-0.03183 85,-0.0369323,0.2104569,-0.0037507,-0.0310197,0.0068361,0.0190664,0.11 22169,0.0440177,-0.0187598,0.0290226,0.0231918,0.011021,0.0080252,-0.0 33656,0.0819238,0.1122047,-0.0440331,-0.0187821,-0.02904,0.0232024,-0. 0110364,0.008028,0.0336343,0.0819196,-0.0928728,0.0102352,-0.0318268,0 .0369696,0.2104466,0.0038125,-0.0309949,-0.0067758,0.0190563,0.019781, -0.0055951,-0.0002237,-0.008479,-0.1712499,-0.0086507,0.0097601,-0.015 4092,0.0127135,-0.057083,-0.0578713,-0.0957594,-0.0629432,-0.0012075,- 0.0319451,-0.0940242,-0.0276262,0.0788332,-0.0570694,0.0579086,-0.0957 414,0.0629814,-0.0012505,0.0319365,-0.0939925,0.0276108,0.078851,0.019 7947,0.00556,-0.0002232,0.0084534,-0.1712647,0.0085913,0.0097616,0.015 3571,0.0127192,-0.0685847,0.0802379,0.1114534,0.0342784,-0.0152515,-0. 0333566,0.0779805,-0.0305956,-0.0332783,-0.0613761,-0.0748842,-0.10406 15,-0.0332206,0.0008735,-0.0044799,-0.0897988,-0.0436311,-0.0088102,-0 .0686012,-0.0802614,0.1114326,-0.0342895,-0.0152486,0.0333397,0.077978 9,0.0305908,-0.0332625,-0.0613636,0.0749292,-0.1040389,0.0332609,0.000 8408,0.0045013,-0.0897784,0.0436512,-0.0088039,0.8098367,0.015134,0.11 02475,-0.0842158,0.1311791,-0.0303823,0.0977025,0.0753384,0.3786298,-0 .9990925,-0.0646645,-0.2216694,-0.0620082,-0.5881632,-0.085469,-0.3101 933,-0.0836936,-0.4842155,0.9334895,-0.0000337,0.1640819,-0.0000527,0. 8342059,0.000007,0.3150589,0.0000029,0.7538763,0.8097882,-0.0152245,0. 1102684,0.0841372,0.131203,0.0302784,0.0977307,-0.0754342,0.3786195,-0 .0214486,-0.0000107,0.0551928,0.000005,-0.0375538,0.0000356,-0.053806, 0.0000394,-0.2574933,-0.259018,0.00001,0.0095983,0.0000004,0.0273796,0 .0000036,0.0522762,0.0000012,0.0051954,-0.9990551,0.064783,-0.2216458, 0.0621584,-0.5882346,0.085446,-0.3101333,0.0836816,-0.4841696,-0.03778 07,0.0157176,-0.0015542,-0.0000866,-0.003899,0.0505457,0.0027321,0.077 8847,-0.1578087,-0.037794,-0.0157112,-0.0015525,0.0000648,-0.0038453,- 0.0504711,0.0027371,-0.077835,-0.1578461|Polar=96.0705168,-0.0007833,8 7.4052095,6.6663308,0.0002973,79.1261401|PG=C01 [X(C9H12O2)]|NImag=0|| 0.49959827,-0.08497786,0.82482046,0.18373182,-0.04503510,0.24236459,-0 .10089510,-0.00197114,-0.02336578,0.49961764,0.00189974,-0.53208551,0. 00067658,0.08498341,0.82476625,-0.02336531,-0.00080428,-0.06639053,0.1 8376623,0.04517224,0.24239601,0.00251063,0.02126973,-0.00119170,-0.151 19045,0.02753833,-0.04250509,0.42108663,0.02938770,-0.02063594,0.01587 003,0.03615965,-0.11243901,0.01981436,-0.01373957,0.65557753,0.0005783 7,0.01224406,0.00301949,-0.04499506,0.01656843,-0.08715319,0.01687940, -0.01069215,0.41483502,-0.00110880,0.00206603,-0.00177660,-0.00556547, -0.00446866,-0.02804722,-0.07164220,-0.00273483,-0.00454949,0.61075924 ,-0.00129542,-0.00579937,0.00067012,-0.00615113,0.00818209,0.00767616, 0.00106771,-0.08835504,-0.01653072,-0.00463181,0.45488733,-0.00206885, -0.00416474,0.00158267,-0.01298154,0.00510055,-0.02266803,0.00199419,- 0.02315844,-0.13942240,-0.01069973,-0.07325992,0.47822091,-0.00556368, 0.00447908,-0.02804628,-0.00110889,-0.00206650,-0.00177706,-0.00102355 ,-0.00067399,-0.00267039,-0.08116972,0.00181261,0.00049344,0.61076100, 0.00615703,0.00818377,-0.00766236,0.00129527,-0.00579983,-0.00067191,- 0.00415726,-0.01710376,-0.01529035,-0.00182802,-0.16315123,0.00414885, 0.00461004,0.45484220,-0.01298065,-0.00508950,-0.02267127,-0.00206755, 0.00416291,0.00158384,0.00205402,-0.03090009,0.00294408,0.00049218,-0. 00417293,-0.07889140,-0.01069040,0.07325643,0.47826847,-0.15120062,-0. 02751903,-0.04251509,0.00250337,-0.02127162,-0.00120057,-0.00901871,0. 00082998,-0.00111911,-0.00102278,0.00415457,0.00206043,-0.07164429,-0. 00106993,0.00200071,0.42120826,-0.03613713,-0.11241716,-0.01981584,-0. 02939063,-0.02061878,-0.01587628,-0.00082956,-0.00404836,0.00035474,0. 00067270,-0.01711780,0.03089369,0.00273503,-0.08836721,0.02316995,0.01 371908,0.65557487,-0.04500490,-0.01656977,-0.08716354,0.00056920,-0.01 224991,0.00301125,-0.00111930,-0.00035232,-0.01019835,-0.00266793,0.01 528481,0.00295791,-0.00454662,0.01654416,-0.13940743,0.01680746,0.0107 9107,0.41488428,-0.00506900,0.00123582,-0.00318667,0.00203838,0.029626 68,0.00171324,-0.04990568,-0.00717804,-0.00086170,-0.00023927,-0.00187 301,-0.00002160,0.00103307,0.00005081,-0.00043144,-0.00057012,-0.00001 880,-0.00003495,0.05354169,0.00223599,-0.00011904,0.00124710,-0.001876 08,-0.00957848,-0.00093904,-0.00541786,-0.31469826,-0.00472519,-0.0002 4904,-0.00844987,-0.00012429,-0.00003540,0.00099087,-0.00157498,-0.000 02188,0.00098795,0.00000385,0.00640358,0.33841105,-0.00316015,0.000749 27,-0.00060748,0.00188884,0.01525965,-0.00076400,-0.00045076,-0.006983 96,-0.04904801,-0.00061475,-0.03236881,-0.00021606,-0.00050353,-0.0004 3078,-0.00610901,0.00004400,0.00011997,-0.00073995,0.00018632,0.005567 34,0.05491774,0.00447773,0.00206038,-0.00041159,-0.20646603,-0.1174206 6,-0.09030533,-0.00963468,-0.01310719,-0.00609757,-0.00244589,0.001605 32,0.00062613,-0.00052566,-0.00014057,-0.00008803,0.00370301,0.0001084 7,-0.00385117,0.00123249,0.00026370,0.00060484,0.21157696,-0.02626538, -0.01118295,-0.01382716,-0.11386287,-0.14392376,-0.05894498,0.01089641 ,0.01003341,0.00494450,0.00143614,-0.00041978,0.00023402,0.00013629,-0 .00021823,0.00047742,0.00204477,-0.00537975,0.00149303,-0.00085037,0.0 0088502,-0.00038343,0.12574051,0.14986109,-0.00013625,0.00124549,0.005 18423,-0.09012996,-0.06117225,-0.08031291,-0.00741831,-0.00695939,0.00 068979,-0.00085147,-0.00026992,-0.00096479,0.00148052,0.00146954,0.000 41714,-0.00459612,0.00012399,0.00907465,0.00060112,0.00013718,0.000347 40,0.09870057,0.06538491,0.07344605,-0.20643153,0.11745840,-0.09026056 ,0.00448194,-0.00206329,-0.00040961,0.00370235,-0.00010899,-0.00385124 ,-0.00052570,0.00014067,-0.00008808,-0.00244623,-0.00160516,0.00062562 ,-0.00963488,0.01311210,-0.00609404,0.00015867,-0.00010030,-0.00016922 ,-0.00076647,0.00044986,0.00314495,0.21153943,0.11389994,-0.14399541,0 .05893909,0.02626349,-0.01119098,0.01382242,-0.00204505,-0.00537929,-0 .00149641,-0.00013662,-0.00021767,-0.00047758,-0.00143551,-0.00041927, -0.00023392,-0.01089193,0.01003232,-0.00494052,0.00158675,-0.00054121, 0.00082077,-0.00045048,0.00123759,-0.00021465,-0.12577985,0.14994011,- 0.09008475,0.06116498,-0.08027540,-0.00012976,-0.00124902,0.00518765,- 0.00459632,-0.00012684,0.00907427,0.00148034,-0.00147002,0.00041663,-0 .00085184,0.00027022,-0.00096481,-0.00742033,0.00696307,0.00069058,-0. 00013189,-0.00007299,0.00036497,0.00314499,0.00021604,-0.00523946,0.09 865195,-0.06537666,0.07340537,0.00203443,-0.02962922,0.00170379,-0.005 06944,-0.00123405,-0.00318713,-0.00057001,0.00001911,-0.00003497,0.001 03288,-0.00005078,-0.00043108,-0.00023921,0.00187153,-0.00002067,-0.04 990449,0.00714124,-0.00085858,0.00013532,0.00000918,-0.00001251,0.0001 5833,-0.00158675,-0.00013214,0.00123260,0.00085014,0.00060136,0.053543 31,0.00187375,-0.00957027,0.00093569,-0.00223407,-0.00011780,-0.001246 50,0.00002212,0.00098804,-0.00000333,0.00003574,0.00099025,0.00157701, 0.00024824,-0.00845977,0.00012209,0.00538553,-0.31470120,0.00464321,-0 .00000919,0.00000152,0.00001143,0.00010020,-0.00054074,0.00007280,-0.0 0026395,0.00088491,-0.00013703,-0.00637013,0.33841726,0.00188765,-0.01 526209,-0.00076883,-0.00316065,-0.00074870,-0.00060806,0.00004394,-0.0 0011952,-0.00074011,-0.00050374,0.00043299,-0.00610829,-0.00061044,0.0 3236628,-0.00020647,-0.00044834,0.00690530,-0.04904552,-0.00001253,-0. 00001149,0.00017639,-0.00016936,-0.00082093,0.00036485,0.00060483,0.00 038343,0.00034757,0.00018089,-0.00547867,0.05491620,0.00113045,-0.0006 7471,-0.00082660,-0.00020100,0.00056095,-0.00001374,0.00057668,-0.0006 7417,0.00014540,0.00130067,-0.00252276,-0.00256308,-0.21555270,0.07344 479,0.10619247,0.00240868,-0.00155739,-0.00257181,-0.00002363,-0.00006 558,-0.00007566,0.00000551,0.00000571,0.00002284,0.00015648,0.00015725 ,0.00014546,0.00010513,-0.00038917,0.00052689,0.22921327,-0.00053462,0 .00027953,-0.00068858,0.00028835,-0.00012970,0.00029460,0.00069355,-0. 00386795,0.00144452,0.02374304,-0.01341042,-0.01536538,0.07288434,-0.0 7905542,-0.04851629,-0.01009482,0.00433456,0.00643641,-0.00011675,-0.0 0032637,-0.00120203,-0.00009302,0.00006304,-0.00005704,0.00004254,0.00 005807,-0.00011400,-0.00034866,0.00046194,-0.00058803,-0.07762623,0.08 968297,0.00162800,0.00117225,0.00157877,0.00004106,-0.00100055,0.00071 519,-0.00073154,-0.00041580,-0.00046449,-0.00126019,0.00159984,0.00134 128,0.10433000,-0.04930952,-0.11525910,0.02445468,-0.01088646,-0.01912 585,-0.00005857,-0.00006857,-0.00011589,0.00000282,-0.00005168,-0.0001 2361,-0.00007317,-0.00001586,-0.00028406,-0.00012068,0.00025345,0.0013 0403,-0.11502434,0.04894672,0.12641311,0.00043133,-0.00042994,-0.00067 413,-0.00013815,0.00092995,-0.00044697,0.00047417,0.00076683,0.0003428 9,0.00231078,0.00222709,0.00214154,-0.23310819,-0.07871578,-0.09274500 ,-0.00021132,-0.00009070,-0.00041245,-0.00003556,0.00006255,0.00016103 ,-0.00004386,-0.00002351,0.00009139,0.00008508,-0.00001661,-0.00016237 ,0.00008345,0.00033764,-0.00038968,-0.02183893,-0.00883288,-0.01146603 ,0.25213997,-0.00087078,-0.00000389,0.00214096,0.00085145,-0.00011192, 0.00105012,-0.00063989,-0.00356654,0.00063885,-0.02500423,-0.01186222, -0.01186920,-0.07762402,-0.08219765,-0.04236099,0.01055346,0.00421201, 0.00529674,-0.00002136,-0.00031089,-0.00126582,0.00002147,0.00008919,- 0.00015946,0.00033222,0.00011720,-0.00003271,0.00027591,0.00033805,-0. 00061504,0.00949781,0.00433576,0.00580917,0.08286554,0.09144469,0.0008 3626,0.00268965,-0.00507167,-0.00045321,-0.00040005,-0.00026587,0.0000 7010,0.00008053,-0.00118382,0.00108386,0.00214194,0.00023070,-0.090034 65,-0.04236432,-0.09427162,-0.02663308,-0.01084705,-0.01585900,0.00005 299,-0.00008096,-0.00011302,-0.00009549,-0.00013876,0.00045408,-0.0007 8813,-0.00051568,-0.00051056,0.00018598,0.00027728,0.00114057,0.014798 86,0.00672158,0.00879495,0.10145163,0.04285603,0.10304595,-0.00020114, -0.00056100,-0.00001397,0.00113067,0.00067491,-0.00082650,0.00241021,0 .00155828,-0.00257162,-0.21557951,-0.07345255,0.10617791,0.00129700,0. 00252090,-0.00255981,0.00057676,0.00067338,0.00014540,0.00010525,0.000 38905,0.00052709,0.00015646,-0.00015731,0.00014547,0.00000552,-0.00000 572,0.00002285,-0.00002361,0.00006553,-0.00007541,0.00187734,0.0001052 4,-0.00017653,0.00066990,-0.00032474,0.00008718,0.22924137,-0.00028832 ,-0.00012979,-0.00029490,0.00053400,0.00027962,0.00068837,0.01008770,0 .00433139,-0.00642842,-0.07289134,-0.07905908,0.04850728,-0.02374501,- 0.01341014,0.01536087,-0.00069406,-0.00386739,-0.00144558,0.00034867,0 .00046162,0.00058774,-0.00004253,0.00005805,0.00011409,0.00009303,0.00 006299,0.00005710,0.00011668,-0.00032671,0.00120189,-0.00010531,0.0016 3767,0.00018252,-0.00010856,-0.00374787,0.00078878,0.07763605,0.089683 90,0.00004110,0.00100033,0.00071548,0.00162798,-0.00117295,0.00157855, 0.02445903,0.01088870,-0.01912482,0.10431629,0.04930139,-0.11522801,-0 .00126751,-0.00160400,0.00134516,-0.00073174,0.00041497,-0.00046475,-0 .00012070,-0.00025373,0.00130395,-0.00007316,0.00001597,-0.00028403,0. 00000286,0.00005173,-0.00012360,-0.00005854,0.00006853,-0.00011551,-0. 00017659,-0.00018236,0.00134754,-0.00020213,-0.00060851,-0.00012247,-0 .11500873,-0.04893678,0.12638194,-0.00013836,-0.00092976,-0.00044742,0 .00043167,0.00043006,-0.00067435,-0.00021294,0.00009150,-0.00041312,-0 .23308121,0.07876774,-0.09271401,0.00231458,-0.00223007,0.00214279,0.0 0047403,-0.00076755,0.00034262,0.00008340,-0.00033753,-0.00038969,0.00 008505,0.00001664,-0.00016233,-0.00004385,0.00002349,0.00009143,-0.000 03555,-0.00006265,0.00016121,0.00066997,0.00010786,-0.00020201,0.00156 466,0.00006726,0.00020286,-0.02183884,0.00884077,-0.01146469,0.2521095 7,-0.00085128,-0.00011142,-0.00105006,0.00087045,-0.00000270,-0.002139 51,-0.01054503,0.00421221,-0.00529111,0.07767531,-0.08224852,0.0423803 1,0.02500136,-0.01186925,0.01186591,0.00063931,-0.00356660,-0.00063957 ,-0.00027596,0.00033817,0.00061489,-0.00033201,0.00011711,0.00003292,- 0.00002143,0.00008912,0.00015937,0.00002133,-0.00031132,0.00126583,0.0 0032395,-0.00374782,0.00060742,-0.00006723,0.00152451,0.00010394,-0.00 949741,0.00433938,-0.00580847,-0.08292203,0.09149812,-0.00045334,0.000 40017,-0.00026607,0.00083600,-0.00268844,-0.00507338,-0.02663485,0.010 85776,-0.01585795,-0.09000420,0.04238340,-0.09424718,0.00109068,-0.002 14574,0.00023355,0.00007027,-0.00008114,-0.00118405,0.00018599,-0.0002 7746,0.00114087,-0.00078820,0.00051603,-0.00051041,-0.00009550,0.00013 868,0.00045421,0.00005300,0.00008089,-0.00011263,0.00008713,-0.0007897 9,-0.00012255,0.00020271,-0.00010388,0.00108907,0.01479470,-0.00672543 ,0.00879129,0.10142075,-0.04287673,0.10302180,-0.00001555,-0.00214184, 0.00032621,-0.03610307,0.00436605,0.00117094,-0.09802904,-0.02773968,0 .04090245,0.00155171,0.00279194,0.00933936,0.00077893,-0.00003311,0.00 026632,0.00163503,0.02381061,0.00073689,-0.00127434,0.00050824,-0.0000 4803,-0.00024520,0.00024004,0.00069983,0.00018524,-0.00109247,-0.00034 290,-0.00379234,0.00051580,0.00290318,-0.00030787,-0.00044154,-0.00025 682,-0.00045563,-0.00082521,-0.00083410,-0.00045633,-0.00051588,-0.002 87118,-0.00062535,0.00060854,-0.00262605,0.44606370,0.00254369,-0.0042 0584,-0.00017639,0.00576294,0.00632808,-0.01092452,-0.01570970,-0.0949 5779,0.01574068,0.00784258,0.00572148,-0.00408088,-0.00084168,0.000069 24,0.00043622,0.01331392,-0.01384528,-0.00450966,-0.02958866,-0.010443 29,0.01873785,0.00099082,-0.00066071,0.00134826,-0.00106190,-0.0003772 0,0.00086847,-0.00069763,0.00106310,0.00045232,-0.00019283,-0.00025613 ,0.00113372,-0.00006473,0.00008881,-0.00046915,0.00034804,-0.00058172, -0.00312556,-0.00026091,0.00015365,0.00098465,0.02209497,0.47319818,-0 .00256238,0.00322631,0.00020135,-0.00952854,-0.00757653,0.00649654,0.0 3104166,0.01373296,-0.10290015,0.03074140,0.00858201,-0.02688946,0.000 82034,0.00054220,0.00155419,-0.00125908,-0.01958609,0.00205106,-0.0001 5121,-0.00009918,-0.00010481,-0.00244267,0.00151499,-0.00181906,0.0003 7295,0.00028326,-0.00063707,0.00347678,-0.00137989,-0.00150253,-0.0003 2226,0.00056381,0.00018086,-0.00003424,-0.00008312,0.00007513,-0.00131 873,-0.00267894,-0.00662934,0.00001211,0.00104814,0.00027499,0.0153915 4,0.09143509,0.58924432,-0.00031631,-0.00028773,-0.00139447,-0.0034268 5,-0.00436279,0.00580515,-0.03774582,0.01270246,-0.01400214,0.00055294 ,-0.00056713,-0.00289563,0.00016278,-0.00027486,-0.00071243,0.00013298 ,0.00173426,0.00025870,0.00207339,-0.00050356,-0.00042511,-0.00174962, 0.00121514,-0.00060158,0.00057148,0.00057558,-0.00057528,-0.00094425,0 .00059518,0.00057413,0.00028658,0.00031370,0.00010453,0.00031248,0.000 69594,0.00111831,0.00035711,-0.00006336,0.00002828,-0.00032332,-0.0001 5444,0.00058330,-0.14722840,0.04806819,-0.05060430,0.33459570,-0.00163 262,-0.00048936,-0.00135477,-0.00150564,0.00056127,0.00321084,-0.00587 328,0.00691700,-0.00662999,0.00018719,-0.00044148,0.00018707,-0.000081 82,-0.00053741,0.00015230,-0.00006874,-0.00270407,0.00102890,0.0015874 8,0.00137496,-0.00084801,-0.00041694,0.00033675,-0.00029905,0.00042190 ,0.00037628,-0.00008440,0.00091147,0.00017615,-0.00083310,0.00022433,0 .00046213,-0.00026098,-0.00022478,0.00039784,0.00065426,-0.00032531,0. 00036785,0.00012755,-0.00050210,-0.00022250,-0.00128437,0.01915261,-0. 09544248,-0.00196664,0.00757085,0.33848746,0.00046191,-0.00028305,0.00 022405,0.00233371,-0.00007198,0.00218720,0.00134585,-0.00146337,0.0082 2126,-0.00161162,-0.00031317,-0.00073417,-0.00042847,-0.00012745,-0.00 049846,0.00084997,0.00148662,-0.00063447,0.00005231,-0.00032253,0.0001 3356,0.00025390,-0.00013657,-0.00025709,0.00015955,0.00016363,-0.00020 541,-0.00075873,0.00019611,0.00055728,0.00024593,-0.00011097,0.0002616 6,0.00026183,0.00055574,0.00047368,0.00088037,-0.00001908,0.00132910,0 .00108935,-0.00079568,0.00145836,-0.05088912,0.01427636,-0.08389262,0. 14999046,0.05822913,0.17482850,-0.00103085,-0.00040634,0.00013986,-0.0 0103074,0.00040651,0.00013958,-0.00261614,0.00096391,-0.00212095,-0.00 031424,-0.00051320,0.00091291,-0.00031434,0.00051342,0.00091325,-0.002 61703,-0.00096346,-0.00212184,0.00051308,0.00014591,-0.00033192,0.0001 0144,0.00003851,0.00002919,0.00010136,-0.00003859,0.00002913,0.0005131 4,-0.00014596,-0.00033202,0.00004658,-0.00006768,-0.00036463,-0.001130 41,-0.00026402,0.00100578,0.00004662,0.00006773,-0.00036457,-0.0011300 5,0.00026380,0.00100572,-0.03540652,-0.02552546,-0.02196854,-0.1097334 4,-0.01634560,-0.03438397,0.66223843,0.00026349,0.00084036,0.00294097, -0.00026367,0.00084108,-0.00293997,0.00376748,-0.00331241,0.00085942,0 .00022132,0.00170526,-0.00006508,-0.00022160,0.00170516,0.00006519,-0. 00376916,-0.00331209,-0.00086061,-0.00088304,-0.00062947,0.00012396,0. 00075737,-0.00067864,0.00021961,-0.00075750,-0.00067846,-0.00022010,0. 00088325,-0.00062978,-0.00012416,-0.00040908,-0.00075566,0.00041512,0. 00045219,-0.00033563,-0.00203841,0.00040908,-0.00075560,-0.00041515,-0 .00045239,-0.00033709,0.00203812,-0.03807892,0.00963606,-0.01373306,-0 .03906951,-0.14765418,-0.05295426,-0.00000845,0.38492582,0.00034645,-0 .00094289,-0.00129778,0.00034636,0.00094364,-0.00129852,0.00338074,-0. 00071862,0.00170533,0.00160352,-0.00023871,0.00135995,0.00160348,0.000 23885,0.00135984,0.00337965,0.00071658,0.00170512,0.00005224,0.0000216 6,-0.00045498,0.00012508,-0.00000975,0.00036508,0.00012482,0.00000940, 0.00036494,0.00005240,-0.00002162,-0.00045502,-0.00078257,-0.00000571, -0.00062968,0.00084327,-0.00207885,-0.00059465,-0.00078242,0.00000575, -0.00062991,0.00084261,0.00207855,-0.00059325,-0.01748117,-0.00967982, -0.01820094,-0.03769062,-0.03847269,-0.09670013,-0.00587496,-0.0000326 2,0.58977836,-0.03610695,-0.00436067,0.00117148,-0.00001409,0.00214144 ,0.00032680,0.00163146,-0.02380793,0.00072894,0.00077889,0.00003317,0. 00026624,0.00155101,-0.00279552,0.00933947,-0.09812500,0.02777266,0.04 097792,-0.00379206,-0.00051560,0.00290245,0.00018554,0.00109251,-0.000 34273,-0.00024505,-0.00023999,0.00069913,-0.00127336,-0.00050781,-0.00 004833,-0.00045667,0.00051673,-0.00287059,-0.00062553,-0.00060755,-0.0 0262663,-0.00030778,0.00044158,-0.00025669,-0.00045544,0.00082548,-0.0 0083372,-0.06059461,-0.00778245,0.00932151,-0.02418494,0.01212081,-0.0 1431622,-0.03540070,0.03808793,-0.01746601,0.44616877,-0.00575759,0.00 632285,0.01092573,-0.00254317,-0.00420439,0.00017494,-0.01331346,-0.01 384638,0.00450372,0.00084121,0.00006930,-0.00043652,-0.00785278,0.0057 2451,0.00409155,0.01574207,-0.09496656,-0.01577003,0.00069699,0.001062 28,-0.00045171,0.00106187,-0.00037726,-0.00086864,-0.00098999,-0.00065 967,-0.00134808,0.02959395,-0.01044713,-0.01874534,-0.00034757,-0.0005 8359,0.00312786,0.00026098,0.00015452,-0.00098468,0.00019293,-0.000255 76,-0.00113382,0.00006474,0.00008852,0.00046925,0.00777280,-0.14399332 ,0.00179423,0.01983392,-0.02398457,0.00977437,0.02553704,0.00962306,0. 00969068,-0.02215044,0.47328529,-0.00953183,0.00757908,0.00650300,-0.0 0256323,-0.00322700,0.00020013,-0.00126135,0.01957901,0.00205928,0.000 82019,-0.00054310,0.00155413,0.03074023,-0.00857565,-0.02689564,0.0311 1308,-0.01376339,-0.10294854,0.00347708,0.00137962,-0.00150278,0.00037 347,-0.00028342,-0.00063770,-0.00244367,-0.00151473,-0.00182024,-0.000 14008,0.00009537,-0.00011131,-0.00131846,0.00268086,-0.00662794,0.0000 1227,-0.00104837,0.00027419,-0.00032227,-0.00056397,0.00018035,-0.0000 3417,0.00008304,0.00007531,0.00932283,-0.00181773,-0.08262676,-0.01249 421,0.00833237,-0.00435785,-0.02195750,0.01374448,-0.01819285,0.015309 14,-0.09144114,0.58921991,-0.00006608,-0.00001687,0.00019374,-0.000066 08,0.00001680,0.00019375,0.00018103,-0.00003811,-0.00017142,-0.0007104 7,-0.00004867,-0.00022268,-0.00071049,0.00004894,-0.00022271,0.0001810 5,0.00003817,-0.00017142,-0.00000790,0.00002704,0.00005406,0.00002573, -0.00000382,-0.00003684,0.00002574,0.00000383,-0.00003684,-0.00000791, -0.00002705,0.00005406,0.00006942,-0.00004119,0.00015908,-0.00030792,0 .00054685,0.00013474,0.00006941,0.00004115,0.00015909,-0.00030800,-0.0 0054682,0.00013486,0.00143135,-0.00048991,-0.00070108,0.00469145,-0.00 691337,-0.02131371,-0.07263907,-0.00000762,0.04952409,0.00143067,0.000 48987,-0.00070080,0.06748788,-0.00000280,-0.00004993,-0.00023703,0.000 00282,-0.00005002,0.00023687,0.00001744,0.00013385,-0.00002579,-0.0005 9991,0.00013009,-0.00040088,0.00060013,0.00012986,0.00040124,-0.000017 45,0.00013390,0.00002589,0.00010476,0.00006587,-0.00005078,-0.00006011 ,0.00005451,0.00000548,0.00006011,0.00005450,-0.00000543,-0.00010479,0 .00006590,0.00005076,-0.00006375,-0.00000830,-0.00019209,0.00019180,-0 .00035463,-0.00009133,0.00006358,-0.00000836,0.00019197,-0.00019173,-0 .00035429,0.00009111,0.00595700,-0.00247822,-0.00203431,-0.00963133,-0 .01071550,-0.03345500,-0.00000656,-0.04513100,0.00003848,-0.00595830,- 0.00247882,0.00203363,0.00000594,0.06346733,-0.00004820,0.00001793,0.0 0032438,-0.00004819,-0.00001804,0.00032446,-0.00026429,0.00016722,-0.0 0017772,-0.00026140,0.00003405,-0.00064632,-0.00026099,-0.00003395,-0. 00064617,-0.00026432,-0.00016708,-0.00017770,-0.00005998,-0.00001090,0 .00015925,-0.00000058,-0.00000441,-0.00005514,-0.00000055,0.00000445,- 0.00005513,-0.00005997,0.00001087,0.00015926,0.00043926,0.00005226,0.0 0029796,0.00010932,0.00071737,0.00029259,0.00043922,-0.00005241,0.0002 9801,0.00010915,-0.00071759,0.00029250,0.00368337,-0.00088606,0.000058 18,-0.00758739,-0.01456255,-0.01234916,0.04272933,0.00003865,-0.278614 76,0.00368125,0.00088493,0.00005918,-0.03676553,-0.00004123,0.31106185 ,-0.00030868,-0.00003119,0.00013947,-0.00030866,0.00003119,0.00013955, -0.00045873,0.00031035,-0.00065589,0.00003573,0.00000940,-0.00001723,0 .00003577,-0.00000941,-0.00001724,-0.00045877,-0.00031009,-0.00065598, 0.00001461,-0.00005693,0.00002655,-0.00009032,0.00001434,-0.00001681,- 0.00009032,-0.00001432,-0.00001680,0.00001465,0.00005691,0.00002656,-0 .00007682,-0.00000457,0.00004960,0.00006538,-0.00003253,-0.00008711,-0 .00007681,0.00000457,0.00004961,0.00006536,0.00003254,-0.00008708,0.00 069608,-0.00160819,0.00276988,-0.01255826,-0.00934503,-0.00615991,-0.2 8852891,-0.00000141,0.06485041,0.00069608,0.00160679,0.00277024,-0.004 12698,-0.00000022,0.00377478,0.31834123,0.00015855,-0.00023662,-0.0005 8473,-0.00015831,-0.00023692,0.00058455,-0.00145236,0.00077460,-0.0009 6736,0.00007508,-0.00007249,-0.00010644,-0.00007506,-0.00007253,0.0001 0659,0.00145277,0.00077430,0.00096796,0.00011475,0.00005294,-0.0000470 9,-0.00014501,0.00010865,-0.00005901,0.00014505,0.00010862,0.00005906, -0.00011480,0.00005297,0.00004711,0.00000773,0.00005293,-0.00005053,0. 00004081,0.00001839,0.00011094,-0.00000779,0.00005293,0.00005050,-0.00 004082,0.00001859,-0.00011098,-0.00000194,-0.00479295,0.00384989,-0.03 354308,-0.00422520,-0.00537536,-0.00000298,-0.04962884,0.00000235,0.00 000197,-0.00479237,-0.00385200,-0.00000503,0.00681856,0.00000231,0.000 00009,0.05941810,-0.00041149,-0.00016029,0.00016541,-0.00041147,0.0001 6022,0.00016566,-0.00042334,0.00013054,-0.00061257,-0.00020767,0.00003 712,-0.00043073,-0.00020770,-0.00003710,-0.00043076,-0.00042288,-0.000 13007,-0.00061231,0.00000654,0.00000627,0.00006775,-0.00002517,0.00001 571,-0.00000037,-0.00002513,-0.00001567,-0.00000034,0.00000653,-0.0000 0629,0.00006775,0.00023931,0.00001919,0.00014293,0.00006217,0.00044261 ,0.00021248,0.00023927,-0.00001924,0.00014293,0.00006207,-0.00044262,0 .00021227,-0.00162367,-0.00155240,0.00010054,-0.02039776,-0.00326483,0 .00537555,0.07485702,0.00000206,-0.07852113,-0.00162358,0.00155088,0.0 0009984,0.03161217,0.00000122,-0.00744886,-0.06044728,-0.00000031,0.07 612189,-0.00342630,0.00436184,0.00580663,-0.00031628,0.00028825,-0.001 39396,0.00013267,-0.00173443,0.00025835,0.00016275,0.00027485,-0.00071 246,0.00055294,0.00056803,-0.00289532,-0.03775597,-0.01269579,-0.01400 810,-0.00094421,-0.00059508,0.00057385,0.00057146,-0.00057553,-0.00057 574,-0.00174989,-0.00121481,-0.00060199,0.00207434,0.00050298,-0.00042 507,0.00035695,0.00006331,0.00002799,-0.00032396,0.00015419,0.00058370 ,0.00028644,-0.00031373,0.00010446,0.00031239,-0.00069622,0.00111791,- 0.02418786,-0.01983069,-0.01250195,0.01169440,0.01257633,0.00546101,-0 .10972834,0.03907860,-0.03767411,-0.14723977,-0.04804489,-0.05061871,0 .00469251,0.00963294,-0.00758279,-0.01255430,0.03355032,-0.02038555,0. 33460984,0.00150531,0.00056211,-0.00321240,0.00163263,-0.00049021,0.00 135467,0.00006827,-0.00270236,-0.00102964,0.00008200,-0.00053759,-0.00 015216,-0.00018673,-0.00044137,-0.00018699,0.00587846,0.00691528,0.006 63109,-0.00091103,0.00017614,0.00083270,-0.00042194,0.00037648,0.00008 466,0.00041699,0.00033660,0.00029942,-0.00158746,0.00137535,0.00084862 ,0.00032512,0.00036786,-0.00012790,0.00050215,-0.00022341,0.00128383,- 0.00022435,0.00046213,0.00026106,0.00022456,0.00039834,-0.00065438,-0. 01211609,-0.02397736,-0.00833836,-0.01258482,-0.06942532,-0.00184460,0 .01635205,-0.14768582,0.03845565,-0.01913382,-0.09543321,0.00196570,0. 00691969,-0.01073355,0.01456376,0.00934765,-0.00423162,0.00326293,-0.0 0761995,0.33852473,0.00233398,0.00007056,0.00218650,0.00046208,0.00028 283,0.00022455,0.00084997,-0.00148705,-0.00063528,-0.00042814,0.000127 34,-0.00049851,-0.00161054,0.00031360,-0.00073487,0.00134919,0.0014626 7,0.00822443,-0.00075893,-0.00019604,0.00055744,0.00015937,-0.00016345 ,-0.00020547,0.00025411,0.00013675,-0.00025687,0.00005227,0.00032284,0 .00013369,0.00088079,0.00001895,0.00132891,0.00109009,0.00079524,0.001 45915,0.00024586,0.00011111,0.00026179,0.00026189,-0.00055568,0.000473 25,-0.01432154,-0.00978088,-0.00436485,0.00545662,0.00181489,0.0136332 6,-0.03437309,0.05293695,-0.09666708,-0.05090255,-0.01427667,-0.083896 30,-0.02130820,0.03345673,-0.01233263,-0.00615611,0.00537247,0.0053784 3,0.14998407,-0.05817986,0.17478838,0.00131709,0.00097098,0.00132761,0 .00037894,-0.00003463,-0.00042962,0.00047231,-0.00023897,-0.00002159,- 0.00006974,0.00068791,-0.00034735,-0.00501027,0.00246684,0.00175192,-0 .00113120,-0.00899488,0.02430245,-0.00002222,-0.00007355,-0.00006017,- 0.00007878,-0.00008030,0.00013108,-0.00023325,-0.00007886,-0.00004662, 0.00095472,0.00019684,-0.00072753,0.00023763,-0.00062487,0.00183916,0. 00011344,0.00015224,-0.00009824,0.00001624,-0.00006817,-0.00003183,-0. 00003122,-0.00019998,0.00003829,0.00090640,0.00018059,-0.00100586,0.00 047145,0.00042745,0.00135067,-0.00097016,-0.00503941,-0.00466262,-0.04 452769,-0.00251412,0.01045562,-0.00066760,0.00172859,-0.00088043,-0.00 016364,0.00024987,-0.00023615,-0.01769106,0.01195945,-0.03487159,0.064 89102,-0.00103711,-0.00007977,-0.00036617,0.00027460,0.00010250,0.0000 4075,0.00134931,-0.00400735,-0.00066337,0.00014632,-0.00016366,-0.0004 6681,0.00247929,-0.00037852,-0.00109963,0.00305503,0.00595485,-0.01247 099,-0.00098732,-0.00041898,0.00066284,-0.00011396,0.00008154,-0.00002 796,-0.00003447,0.00007930,0.00015157,-0.00095682,0.00070838,0.0000554 4,0.00003418,0.00030839,-0.00080869,-0.00006637,-0.00005509,0.00015817 ,-0.00004671,0.00009653,0.00005949,-0.00000349,0.00004882,-0.00006343, -0.00286331,-0.00964684,0.02710485,0.00284625,-0.00196614,0.00184414,- 0.00068252,-0.00387475,-0.00171314,0.00196311,-0.09066927,0.09626745,- 0.00008402,0.00065393,-0.00010156,0.00014680,0.00001894,0.00002004,-0. 00488357,0.00835228,-0.01073788,-0.00080417,0.09390495,-0.00141731,-0. 00170229,0.00036866,-0.00062007,0.00154635,0.00009437,0.00102214,-0.00 035758,0.00071172,-0.00023513,-0.00076511,0.00010646,0.00318279,-0.001 66196,-0.00082616,0.00345956,0.00739514,-0.01574966,0.00002834,-0.0000 3578,0.00003189,0.00002914,0.00003184,0.00001133,0.00032808,0.00007990 ,0.00005545,-0.00052661,-0.00042990,0.00057507,-0.00006355,0.00051012, -0.00103158,-0.00018200,-0.00004873,0.00040908,0.00001430,0.00006888,0 .00007761,-0.00005512,0.00002814,0.00004108,-0.00035914,-0.00302817,0. 00350133,0.00107453,-0.00019612,0.00108763,0.00121588,-0.00435156,-0.0 0189507,0.00692068,0.09544453,-0.27409972,-0.00028421,0.00094621,-0.00 041189,-0.00013959,0.00008065,-0.00009816,-0.01561557,0.00368715,-0.01 014488,0.00222583,-0.09754339,0.29584990,0.00037902,0.00003503,-0.0004 2977,0.00131767,-0.00097207,0.00132722,-0.00113017,0.00898611,0.024300 47,-0.00501060,-0.00246651,0.00175115,-0.00006985,-0.00068792,-0.00034 749,0.00047199,0.00023828,-0.00002156,0.00095465,-0.00019684,-0.000727 54,-0.00023320,0.00007895,-0.00004667,-0.00007874,0.00008032,0.0001310 7,-0.00002212,0.00007356,-0.00006024,0.00001628,0.00006818,-0.00003183 ,-0.00003117,0.00019997,0.00003837,0.00023771,0.00062433,0.00183934,0. 00011343,-0.00015223,-0.00009834,-0.04452632,0.00250900,0.01045268,-0. 01769153,-0.01194519,-0.03487506,-0.00096972,0.00504103,-0.00466065,0. 00090723,-0.00018115,-0.00100787,-0.00066773,-0.00172817,-0.00088104,- 0.00016369,-0.00024980,-0.00023624,0.00047123,-0.00042813,0.00135040,0 .00083759,0.00026893,-0.00000297,0.06488803,-0.00027431,0.00010320,-0. 00004078,0.00103764,-0.00008089,0.00036610,-0.00305505,0.00595242,0.01 247491,-0.00248019,-0.00037957,0.00109955,-0.00014632,-0.00016404,0.00 046666,-0.00135034,-0.00400778,0.00066185,0.00095724,0.00070745,-0.000 05598,0.00003432,0.00007939,-0.00015158,0.00011396,0.00008155,0.000027 98,0.00098731,-0.00041912,-0.00066291,0.00004672,0.00009652,-0.0000594 6,0.00000356,0.00004878,0.00006345,-0.00003409,0.00030837,0.00080915,0 .00006642,-0.00005504,-0.00015828,-0.00196862,-0.09059947,-0.09620164, 0.00489111,0.00835052,0.01074699,0.00068196,-0.00387735,0.00171283,0.0 0286269,-0.00963803,-0.02711013,0.00008420,0.00065432,0.00010198,-0.00 014675,0.00001901,-0.00001998,-0.00284695,-0.00196550,-0.00184541,-0.0 0026885,0.00094995,0.00030169,0.00080433,0.09383529,-0.00062012,-0.001 54607,0.00009400,-0.00141647,0.00170200,0.00036909,0.00345580,-0.00738 598,-0.01574136,0.00318150,0.00166124,-0.00082528,-0.00023506,0.000764 95,0.00010690,0.00102164,0.00035563,0.00071184,-0.00052600,0.00043011, 0.00057480,0.00032803,-0.00007991,0.00005545,0.00002918,-0.00003183,0. 00001131,0.00002871,0.00003564,0.00003162,0.00001433,-0.00006884,0.000 07755,-0.00005515,-0.00002813,0.00004106,-0.00006362,-0.00050963,-0.00 103126,-0.00018192,0.00004858,0.00040893,0.00691080,-0.09538241,-0.274 17090,-0.01561308,-0.00367982,-0.01014172,0.00121634,0.00435046,-0.001 89286,-0.00035797,0.00302395,0.00349232,-0.00028422,-0.00094573,-0.000 41216,-0.00013962,-0.00008059,-0.00009820,0.00107335,0.00019505,0.0010 8699,-0.00000303,-0.00030169,0.00133553,0.00223656,0.09747302,0.295916 36||-0.00002314,0.00004138,0.00001874,-0.00003229,-0.00004262,0.000019 65,-0.00000007,-0.00004475,-0.00001089,0.00000847,-0.00002701,0.000021 16,0.00001599,0.00002645,0.00001617,0.00003772,0.00002488,-0.00004000, -0.00000983,-0.00000095,0.00000862,0.00000693,-0.00000301,-0.00002034, 0.00000648,0.00000210,-0.00001953,-0.00000441,-0.00000190,0.00000499,0 .00000769,0.00000405,-0.00001296,-0.00001133,-0.00002217,0.00001871,0. 00000722,-0.00000474,-0.00001302,-0.00001126,0.00002282,0.00001773,0.0 0003119,0.00001499,0.00000861,0.00001074,0.00001886,0.00001496,-0.0000 2374,-0.00000154,-0.00004347,-0.00000167,0.00000876,0.00003623,-0.0000 1134,0.00000022,-0.00003537,0.00001036,-0.00000035,0.00000678,0.000002 24,-0.00001885,0.00001250,-0.00001055,0.00000876,-0.00000222,-0.000005 39,-0.00000536,-0.00000708|||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 14 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 19:30:26 2016.