Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46067 0.05618 0. C -1.85111 0.70868 -1.16154 C -1.85054 -2.00472 -1.16133 C -1.46045 -1.35178 0.00017 H -0.99899 0.60174 0.81772 H -0.99863 -1.89703 0.818 C -0.23761 0.05142 -2.40858 H -0.56536 0.76609 -3.13909 C -0.23779 -1.34794 -2.40803 H -0.56473 -2.06264 -3.13887 H -1.6961 -3.07813 -1.26316 H -1.69687 1.78205 -1.26382 C -2.94109 -1.41961 -2.02664 H -2.87847 -1.80547 -3.06092 H -3.9146 -1.78533 -1.63485 C -2.94132 0.12295 -2.02684 H -2.87866 0.5085 -3.06123 H -3.915 0.48849 -1.6353 O 0.88902 0.5162 -1.6967 O 0.88911 -1.81229 -1.69616 C 1.54364 -0.6479 -1.12417 H 2.5893 -0.64796 -1.45633 H 1.37696 -0.64762 -0.03904 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1425 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1416 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0436 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8916 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1451 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5273 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1261 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.01 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1058 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2316 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5099 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5383 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.122 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0039 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.107 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2462 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5092 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0443 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8878 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8177 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8445 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9199 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7694 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5801 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2203 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8788 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8673 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9314 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7363 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2128 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5662 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0935 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6443 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8081 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3405 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4174 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2085 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8112 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0934 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6423 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4149 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2096 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3408 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1291 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1294 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4958 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0662 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.714 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.064 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7177 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0523 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4175 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9397 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0127 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5429 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0081 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1259 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1164 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2695 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2553 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6688 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2507 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.274 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3499 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4849 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9904 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9145 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7021 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3009 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8499 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1156 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4833 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3324 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6863 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0875 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7616 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.106 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9275 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0657 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0322 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4338 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5327 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2589 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2726 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6752 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2764 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2551 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3423 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9856 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4829 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9196 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3178 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8321 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7179 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4797 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3298 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1202 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0997 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7503 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6996 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0034 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6173 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0235 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5226 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0913 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4505 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0036 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3825 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0232 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3814 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.232 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5267 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3858 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5635 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1716 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0088 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9601 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6601 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9776 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0086 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3711 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6422 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3888 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0091 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7646 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6618 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2154 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7784 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6771 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.199 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460674 0.056180 0.000000 2 6 0 -1.851113 0.708680 -1.161537 3 6 0 -1.850541 -2.004724 -1.161326 4 6 0 -1.460453 -1.351777 0.000167 5 1 0 -0.998992 0.601740 0.817715 6 1 0 -0.998632 -1.897030 0.818001 7 6 0 -0.237608 0.051423 -2.408583 8 1 0 -0.565355 0.766086 -3.139093 9 6 0 -0.237791 -1.347938 -2.408027 10 1 0 -0.564732 -2.062639 -3.138872 11 1 0 -1.696103 -3.078128 -1.263162 12 1 0 -1.696866 1.782052 -1.263819 13 6 0 -2.941092 -1.419613 -2.026636 14 1 0 -2.878466 -1.805467 -3.060923 15 1 0 -3.914600 -1.785328 -1.634853 16 6 0 -2.941323 0.122946 -2.026837 17 1 0 -2.878656 0.508505 -3.061234 18 1 0 -3.915001 0.488494 -1.635304 19 8 0 0.889023 0.516198 -1.696699 20 8 0 0.889115 -1.812292 -1.696161 21 6 0 1.543636 -0.647900 -1.124167 22 1 0 2.589298 -0.647963 -1.456333 23 1 0 1.376960 -0.647616 -0.039039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388296 0.000000 3 C 2.397499 2.713404 0.000000 4 C 1.407957 2.397427 1.388371 0.000000 5 H 1.086022 2.157541 3.381626 2.167385 0.000000 6 H 2.167403 3.381571 2.157564 1.086017 2.498770 7 C 2.701330 2.142547 2.895677 3.044076 3.360291 8 H 3.340579 2.359491 3.638771 3.891208 3.983890 9 C 3.043942 2.895898 2.141633 2.700799 3.845268 10 H 3.891609 3.639346 2.359523 3.340839 4.789789 11 H 3.387461 3.791342 1.089228 2.152166 4.284558 12 H 2.152129 1.089211 3.791279 3.387394 2.492579 13 C 2.911504 2.542849 1.510105 2.510941 3.993489 14 H 3.852936 3.314220 2.169056 3.403949 4.936689 15 H 3.476442 3.271404 2.129014 2.980620 4.495993 16 C 2.510946 1.510095 2.542812 2.911448 3.477552 17 H 3.403884 2.169047 3.314060 3.852807 4.311389 18 H 2.980744 2.128983 3.271511 3.476517 3.812248 19 O 2.934532 2.798534 3.761234 3.448003 3.145504 20 O 3.448138 3.761645 2.797998 2.934293 3.963845 21 C 3.284107 3.655958 3.655515 3.283918 3.434744 22 H 4.361077 4.652379 4.651881 4.360875 4.428191 23 H 2.923871 3.676955 3.676688 2.923746 2.817812 6 7 8 9 10 6 H 0.000000 7 C 3.845318 0.000000 8 H 4.789416 1.073222 0.000000 9 C 3.359708 1.399361 2.260720 0.000000 10 H 3.984036 2.260440 2.828725 1.073230 0.000000 11 H 2.492528 3.637758 4.424442 2.535931 2.414437 12 H 4.284524 2.536729 2.414365 3.637987 4.424839 13 C 3.477504 3.101396 3.414523 2.731013 2.701414 14 H 4.311405 3.293588 3.459693 2.758400 2.329287 15 H 3.812065 4.182413 4.471006 3.782596 3.682471 16 C 3.993426 2.731469 2.701105 3.101272 3.414907 17 H 4.936553 2.758625 2.328899 3.293513 3.459921 18 H 4.496069 3.783148 3.682196 4.182279 4.471387 19 O 3.963663 1.411415 2.063531 2.291441 3.292972 20 O 3.145120 2.291393 3.293261 1.411487 2.063434 21 C 3.434453 2.304692 3.241470 2.304741 3.241256 22 H 4.427867 3.063873 3.844873 3.064004 3.844496 23 H 2.817621 2.951309 3.921922 2.951267 3.921916 11 12 13 14 15 11 H 0.000000 12 H 4.860180 0.000000 13 C 2.209878 3.518614 0.000000 14 H 2.499919 4.182828 1.105692 0.000000 15 H 2.594459 4.216896 1.111287 1.762854 0.000000 16 C 3.518614 2.209865 1.542559 2.189078 2.177712 17 H 4.182754 2.499850 2.189048 2.313972 2.892994 18 H 4.216965 2.594497 2.177731 2.892931 2.273822 19 O 4.448596 2.911459 4.304184 4.630897 5.326879 20 O 2.910873 4.448992 3.864440 4.007155 4.804182 21 C 4.052312 4.052780 4.639265 4.964471 5.598829 22 H 4.930282 4.930845 5.613012 5.814720 6.605010 23 H 4.104824 4.105092 4.815817 5.346125 5.642838 16 17 18 19 20 16 C 0.000000 17 H 1.105694 0.000000 18 H 1.111293 1.762864 0.000000 19 O 3.864607 4.007171 4.804496 0.000000 20 O 4.304271 4.630942 5.326993 2.328490 0.000000 21 C 4.639383 4.964491 5.599051 1.453078 1.453060 22 H 5.613158 5.814778 6.605261 2.074604 2.074561 23 H 4.815877 5.346078 5.643019 2.083358 2.083391 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097854 1.865070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600457 -0.704258 1.452457 2 6 0 0.990896 -1.356758 0.290920 3 6 0 0.990324 1.356646 0.291131 4 6 0 0.600236 0.703699 1.452624 5 1 0 0.138775 -1.249818 2.270172 6 1 0 0.138415 1.248952 2.270458 7 6 0 -0.622609 -0.699501 -0.956126 8 1 0 -0.294862 -1.414164 -1.686636 9 6 0 -0.622426 0.699860 -0.955570 10 1 0 -0.295485 1.414561 -1.686415 11 1 0 0.835886 2.430050 0.189295 12 1 0 0.836649 -2.430130 0.188638 13 6 0 2.080875 0.771535 -0.574179 14 1 0 2.018249 1.157389 -1.608466 15 1 0 3.054383 1.137250 -0.182396 16 6 0 2.081106 -0.771024 -0.574380 17 1 0 2.018439 -1.156583 -1.608777 18 1 0 3.054784 -1.136572 -0.182847 19 8 0 -1.749240 -1.164276 -0.244242 20 8 0 -1.749332 1.164214 -0.243704 21 6 0 -2.403853 -0.000178 0.328290 22 1 0 -3.449515 -0.000115 -0.003876 23 1 0 -2.237177 -0.000462 1.413418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532941 1.0814306 0.9942991 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134699134427 -1.330854578717 2.744745903702 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134699134427 -1.330854578717 2.744745903702 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134699134427 -1.330854578717 2.744745903702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134699134427 -1.330854578717 2.744745903702 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872521798263 -2.563900950890 0.549759080488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.872521798263 -2.563900950890 0.549759080488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.872521798263 -2.563900950890 0.549759080488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872521798263 -2.563900950890 0.549759080488 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871441364621 2.563689497090 0.550157812702 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 1.871441364621 2.563689497090 0.550157812702 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 1.871441364621 2.563689497090 0.550157812702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871441364621 2.563689497090 0.550157812702 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134281759055 1.329798558202 2.745061487966 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 1.134281759055 1.329798558202 2.745061487966 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 1.134281759055 1.329798558202 2.745061487966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134281759055 1.329798558202 2.745061487966 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.262246495483 -2.361813484451 4.290003308454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.262246495483 -2.361813484451 4.290003308454 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.261566645045 2.360177484684 4.290543770128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.261566645045 2.360177484684 4.290543770128 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.176560647159 -1.321864930768 -1.806816334622 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 C7 Shell 22 SP 3 bf 66 - 69 -1.176560647159 -1.321864930768 -1.806816334622 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 C7 Shell 23 SP 1 bf 70 - 73 -1.176560647159 -1.321864930768 -1.806816334622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.176560647159 -1.321864930768 -1.806816334622 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.557208705264 -2.672382337225 -3.187280171957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.557208705264 -2.672382337225 -3.187280171957 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.176214574725 1.322544120240 -1.805765646892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.176214574725 1.322544120240 -1.805765646892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.176214574725 1.322544120240 -1.805765646892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.176214574725 1.322544120240 -1.805765646892 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.558385494126 2.673133218134 -3.186862542481 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 -0.558385494126 2.673133218134 -3.186862542481 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.579596033835 4.592129114906 0.357715662234 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 1.579596033835 4.592129114906 0.357715662234 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.581037017726 -4.592280041760 0.356474112164 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 1.581037017726 -4.592280041760 0.356474112164 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.932283982967 1.457989752932 -1.085041107345 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.932283982967 1.457989752932 -1.085041107345 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.932283982967 1.457989752932 -1.085041107345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.932283982967 1.457989752932 -1.085041107345 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.813938063807 2.187148151513 -3.039560280149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.813938063807 2.187148151513 -3.039560280149 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.771947557143 2.149090769925 -0.344678533825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.771947557143 2.149090769925 -0.344678533825 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.932720231308 -1.457024300928 -1.085420942298 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.932720231308 -1.457024300928 -1.085420942298 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.932720231308 -1.457024300928 -1.085420942298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.932720231308 -1.457024300928 -1.085420942298 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.814296694154 -2.185625207687 -3.040147984976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.814296694154 -2.185625207687 -3.040147984976 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.772704926951 -2.147810085078 -0.345530800311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.772704926951 -2.147810085078 -0.345530800311 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305584773859 -2.200162190849 -0.461550536239 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305584773859 -2.200162190849 -0.461550536239 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305584773859 -2.200162190849 -0.461550536239 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305584773859 -2.200162190849 -0.461550536239 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305758208425 2.200046212330 -0.460533863580 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305758208425 2.200046212330 -0.460533863580 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305758208425 2.200046212330 -0.460533863580 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305758208425 2.200046212330 -0.460533863580 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542623856793 -0.000335660867 0.620378146074 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542623856793 -0.000335660867 0.620378146074 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542623856793 -0.000335660867 0.620378146074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542623856793 -0.000335660867 0.620378146074 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518638664347 -0.000216419403 -0.007324624582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518638664347 -0.000216419403 -0.007324624582 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.227651863919 -0.000872373170 2.670972885200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.227651863919 -0.000872373170 2.670972885200 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 658.6022694379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485112049 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50100 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42536 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34230 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27337 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18606 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24356 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31328 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46753 0.47749 0.49766 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72661 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81623 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86488 0.88054 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06451 1.08626 1.12202 1.14495 1.14721 Alpha virt. eigenvalues -- 1.19661 1.22464 1.23178 1.24548 1.29738 Alpha virt. eigenvalues -- 1.34486 1.37467 1.43126 1.44007 1.46359 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54388 1.58072 1.63310 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71051 1.72675 1.75632 Alpha virt. eigenvalues -- 1.76377 1.78707 1.85416 1.86721 1.89051 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97111 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01702 2.02782 2.02906 2.07054 2.09491 Alpha virt. eigenvalues -- 2.12026 2.15204 2.17236 2.19871 2.24164 Alpha virt. eigenvalues -- 2.24895 2.28815 2.29749 2.31933 2.32807 Alpha virt. eigenvalues -- 2.36713 2.40699 2.41056 2.44797 2.45850 Alpha virt. eigenvalues -- 2.46221 2.51500 2.54839 2.59469 2.63292 Alpha virt. eigenvalues -- 2.65853 2.68552 2.69545 2.70087 2.73514 Alpha virt. eigenvalues -- 2.75551 2.83977 2.85337 2.86961 2.93932 Alpha virt. eigenvalues -- 3.12531 3.13302 4.01597 4.11851 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39002 4.42128 4.46474 Alpha virt. eigenvalues -- 4.52188 4.64570 4.89263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00066 0.00065 0.00131 -0.00003 -0.00143 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 8 3PY -0.00022 0.00018 -0.00025 0.00032 -0.00161 9 3PZ 0.00024 -0.00019 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00014 0.00018 11 4YY 0.00006 -0.00002 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 17 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 18 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 21 3S 0.00091 -0.00025 -0.00123 0.00204 -0.00436 22 3PX 0.00024 0.00009 0.00029 -0.00111 0.00154 23 3PY 0.00034 -0.00015 -0.00060 0.00032 -0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 -0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00003 -0.00010 0.00017 -0.00047 -0.00102 33 2PX 0.00000 -0.00007 -0.00002 0.00005 -0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00036 0.00088 -0.00123 0.00198 0.00439 37 3PX 0.00006 0.00025 0.00029 -0.00109 -0.00155 38 3PY 0.00018 -0.00032 0.00060 -0.00030 -0.00117 39 3PZ -0.00007 -0.00033 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 43 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 47 2S -0.00006 0.00005 -0.00013 -0.00024 -0.00048 48 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 49 2PY 0.00001 0.00002 0.00002 0.00005 -0.00004 50 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 51 3S 0.00072 -0.00058 0.00131 -0.00005 0.00143 52 3PX -0.00005 0.00005 -0.00006 -0.00006 -0.00032 53 3PY -0.00020 0.00020 0.00025 -0.00030 -0.00161 54 3PZ -0.00021 0.00022 -0.00036 -0.00016 0.00003 55 4XX -0.00004 0.00007 -0.00011 -0.00013 -0.00018 56 4YY -0.00002 0.00005 -0.00006 -0.00012 -0.00015 57 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 58 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 60 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00002 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 65 7 C 1S 0.00000 -0.00001 -0.00015 0.70685 -0.69764 66 2S 0.00024 0.00008 -0.00042 0.03494 -0.03558 67 2PX -0.00028 0.00003 -0.00001 -0.00032 0.00027 68 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 69 2PZ 0.00017 -0.00002 0.00000 0.00054 -0.00063 70 3S -0.00210 0.00003 0.00097 -0.00820 0.02095 71 3PX 0.00114 -0.00039 -0.00072 -0.00014 -0.00040 72 3PY 0.00073 0.00007 0.00052 0.00075 0.00507 73 3PZ -0.00075 0.00034 0.00075 -0.00106 0.00366 74 4XX 0.00014 -0.00003 0.00007 -0.00638 0.00601 75 4YY 0.00010 -0.00010 -0.00004 -0.00641 0.00568 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00637 0.00596 77 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 78 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 79 4YZ -0.00007 -0.00003 -0.00001 0.00011 -0.00003 80 8 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 81 2S 0.00008 0.00013 0.00034 0.00161 -0.00051 82 9 C 1S -0.00001 0.00000 -0.00015 0.69728 0.70721 83 2S 0.00006 0.00025 -0.00042 0.03445 0.03605 84 2PX 0.00006 -0.00027 -0.00001 -0.00032 -0.00028 85 2PY 0.00001 0.00015 0.00014 0.00022 -0.00013 86 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 87 3S 0.00026 -0.00208 0.00097 -0.00792 -0.02107 88 3PX -0.00052 0.00109 -0.00072 -0.00015 0.00040 89 3PY 0.00001 -0.00074 -0.00052 -0.00081 0.00506 90 3PZ 0.00042 -0.00071 0.00075 -0.00101 -0.00367 91 4XX -0.00005 0.00013 0.00007 -0.00629 -0.00610 92 4YY -0.00011 0.00009 -0.00004 -0.00633 -0.00577 93 4ZZ -0.00004 0.00005 -0.00006 -0.00629 -0.00605 94 4XY -0.00001 -0.00009 0.00004 -0.00007 0.00005 95 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 96 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 97 10 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 98 2S 0.00011 0.00010 0.00034 0.00161 0.00053 99 11 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 100 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00002 0.00000 0.00001 -0.00011 0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 103 13 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 104 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 105 2PX 0.00001 -0.00001 0.00001 0.00013 0.00014 106 2PY -0.00002 -0.00002 0.00004 0.00003 -0.00001 107 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00033 -0.00095 0.00014 0.00028 -0.00031 109 3PX -0.00019 0.00048 -0.00023 -0.00036 -0.00040 110 3PY -0.00015 0.00003 -0.00017 0.00004 0.00019 111 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 116 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 117 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 118 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 119 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 121 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 123 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 124 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 125 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 126 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 127 3S -0.00098 0.00022 0.00014 0.00027 0.00032 128 3PX 0.00050 -0.00014 -0.00023 -0.00037 0.00039 129 3PY -0.00004 0.00015 0.00017 -0.00004 0.00019 130 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 131 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 133 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 136 4YZ 0.00001 0.00000 0.00001 -0.00003 0.00006 137 17 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 138 2S -0.00003 0.00001 0.00006 -0.00037 0.00026 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 140 2S -0.00009 0.00004 0.00008 0.00039 -0.00042 141 19 O 1S 0.99115 0.05588 -0.00008 -0.00004 0.00015 142 2S 0.02568 0.00151 -0.00008 0.00002 0.00046 143 2PX 0.00024 0.00001 0.00008 -0.00008 0.00005 144 2PY 0.00086 0.00003 0.00000 0.00003 0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 146 3S 0.01301 0.00058 0.00171 0.00049 -0.00428 147 3PX 0.00038 -0.00008 -0.00059 0.00046 -0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00059 -0.00050 149 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 150 4XX -0.00818 -0.00044 -0.00019 -0.00020 0.00042 151 4YY -0.00825 -0.00050 -0.00051 -0.00005 0.00042 152 4ZZ -0.00818 -0.00044 -0.00007 -0.00009 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 154 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 156 20 O 1S -0.05587 0.99115 -0.00008 -0.00004 -0.00015 157 2S -0.00139 0.02569 -0.00008 0.00002 -0.00046 158 2PX -0.00002 0.00024 0.00008 -0.00008 -0.00005 159 2PY 0.00006 -0.00086 0.00000 -0.00003 0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 161 3S -0.00088 0.01299 0.00171 0.00044 0.00429 162 3PX -0.00012 0.00037 -0.00059 0.00045 0.00080 163 3PY -0.00008 -0.00039 0.00011 0.00060 -0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00002 165 4XX 0.00048 -0.00818 -0.00019 -0.00019 -0.00042 166 4YY 0.00043 -0.00825 -0.00051 -0.00004 -0.00042 167 4ZZ 0.00048 -0.00817 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 174 2PY -0.00030 0.00027 0.00000 0.00000 -0.00012 175 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 176 3S -0.00182 -0.00204 -0.01419 0.00283 0.00002 177 3PX -0.00038 -0.00043 -0.00099 0.00136 0.00001 178 3PY 0.00081 -0.00072 0.00000 0.00000 -0.00018 179 3PZ 0.00039 0.00044 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 0.00000 0.00000 -0.00002 186 22 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 187 2S 0.00006 0.00006 0.00242 0.00011 0.00000 188 23 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 189 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16897 1 1 C 1S 0.00134 0.01424 -0.00573 0.00343 0.70966 2 2S -0.00006 0.00018 -0.00029 0.00030 0.03542 3 2PX -0.00003 -0.00014 -0.00003 0.00001 -0.00016 4 2PY -0.00005 0.00013 -0.00010 -0.00001 -0.00010 5 2PZ 0.00013 0.00010 0.00002 -0.00013 -0.00030 6 3S -0.00339 0.00988 -0.00125 0.00294 -0.00848 7 3PX -0.00104 0.00220 -0.00015 0.00078 0.00011 8 3PY -0.00052 -0.00020 0.00019 0.00031 0.00063 9 3PZ 0.00207 -0.00520 0.00040 -0.00120 0.00132 10 4XX -0.00009 -0.00027 0.00004 0.00002 -0.00669 11 4YY 0.00001 -0.00029 0.00006 0.00000 -0.00676 12 4ZZ -0.00007 -0.00028 0.00006 -0.00002 -0.00661 13 4XY 0.00000 0.00010 -0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 15 4YZ -0.00003 -0.00014 0.00014 -0.00004 -0.00001 16 2 C 1S 0.08035 0.90661 -0.34159 0.20312 -0.01160 17 2S 0.00308 0.04678 -0.01736 0.01092 -0.00077 18 2PX -0.00003 -0.00015 -0.00005 -0.00009 0.00002 19 2PY -0.00026 0.00050 -0.00016 0.00022 -0.00007 20 2PZ 0.00010 -0.00021 0.00012 -0.00002 -0.00022 21 3S 0.00519 -0.02401 0.00894 -0.01149 0.00268 22 3PX 0.00037 0.00109 0.00098 -0.00132 -0.00056 23 3PY 0.00343 -0.00583 0.00120 -0.00374 0.00060 24 3PZ 0.00016 -0.00086 -0.00116 0.00097 0.00141 25 4XX -0.00103 -0.00810 0.00293 -0.00152 0.00003 26 4YY -0.00093 -0.00773 0.00294 -0.00153 0.00010 27 4ZZ -0.00100 -0.00787 0.00287 -0.00155 -0.00010 28 4XY -0.00002 0.00005 -0.00005 0.00005 0.00001 29 4XZ -0.00009 -0.00005 0.00014 -0.00009 0.00004 30 4YZ 0.00005 0.00012 -0.00001 -0.00005 -0.00003 31 3 C 1S 0.90907 -0.15643 -0.31404 -0.19195 -0.01132 32 2S 0.04664 -0.00909 -0.01591 -0.01035 -0.00076 33 2PX -0.00015 0.00001 -0.00005 0.00009 0.00002 34 2PY -0.00042 0.00038 0.00013 0.00021 0.00007 35 2PZ -0.00018 0.00015 0.00011 0.00002 -0.00022 36 3S -0.02233 0.01116 0.00804 0.01129 0.00259 37 3PX 0.00111 0.00011 0.00100 0.00133 -0.00056 38 3PY 0.00487 -0.00477 -0.00092 -0.00372 -0.00057 39 3PZ -0.00075 0.00034 -0.00119 -0.00097 0.00139 40 4XX -0.00820 0.00109 0.00269 0.00142 0.00003 41 4YY -0.00781 0.00110 0.00271 0.00143 0.00010 42 4ZZ -0.00796 0.00107 0.00264 0.00145 -0.00009 43 4XY -0.00005 0.00003 0.00005 0.00005 0.00000 44 4XZ -0.00008 -0.00007 0.00014 0.00009 0.00004 45 4YZ -0.00013 -0.00002 0.00000 -0.00005 0.00003 46 4 C 1S 0.01427 -0.00239 -0.00529 -0.00325 0.69397 47 2S 0.00017 -0.00011 -0.00029 -0.00030 0.03462 48 2PX -0.00014 0.00001 -0.00003 -0.00001 -0.00016 49 2PY -0.00011 0.00009 0.00009 -0.00001 0.00011 50 2PZ 0.00013 0.00010 0.00002 0.00013 -0.00029 51 3S 0.00880 -0.00575 -0.00084 -0.00288 -0.00808 52 3PX 0.00188 -0.00155 -0.00005 -0.00077 0.00013 53 3PY 0.00032 0.00044 -0.00020 0.00032 -0.00072 54 3PZ -0.00454 0.00329 0.00018 0.00117 0.00124 55 4XX -0.00028 -0.00002 0.00003 -0.00002 -0.00655 56 4YY -0.00028 0.00008 0.00005 0.00000 -0.00663 57 4ZZ -0.00029 0.00001 0.00005 0.00001 -0.00647 58 4XY -0.00009 0.00003 0.00000 -0.00003 -0.00001 59 4XZ 0.00000 -0.00001 -0.00005 -0.00003 -0.00012 60 4YZ 0.00015 -0.00001 -0.00013 -0.00004 0.00002 61 5 H 1S -0.00010 -0.00002 0.00005 0.00002 -0.00028 62 2S -0.00040 0.00105 0.00007 0.00017 0.00134 63 6 H 1S -0.00004 -0.00009 0.00005 -0.00002 -0.00027 64 2S 0.00092 -0.00064 0.00011 -0.00016 0.00133 65 7 C 1S 0.00005 -0.00028 0.00010 -0.00010 0.00000 66 2S 0.00037 -0.00145 0.00029 -0.00049 -0.00025 67 2PX 0.00000 -0.00008 -0.00009 0.00006 -0.00007 68 2PY -0.00010 0.00006 0.00007 -0.00002 -0.00015 69 2PZ 0.00001 -0.00001 0.00002 -0.00007 -0.00017 70 3S -0.00371 0.00904 -0.00146 0.00427 0.00075 71 3PX -0.00013 0.00132 0.00038 -0.00162 -0.00028 72 3PY -0.00136 0.00072 0.00024 0.00125 0.00039 73 3PZ -0.00152 0.00290 -0.00092 0.00291 0.00084 74 4XX -0.00004 -0.00002 -0.00007 0.00009 -0.00014 75 4YY 0.00002 -0.00029 0.00003 0.00001 -0.00015 76 4ZZ -0.00002 -0.00026 -0.00003 0.00001 -0.00011 77 4XY -0.00006 -0.00002 -0.00001 -0.00002 0.00004 78 4XZ 0.00002 0.00014 -0.00001 -0.00003 -0.00003 79 4YZ -0.00005 0.00000 0.00008 -0.00004 -0.00005 80 8 H 1S 0.00006 -0.00030 0.00003 0.00014 0.00006 81 2S -0.00045 -0.00026 -0.00031 0.00101 0.00040 82 9 C 1S -0.00027 0.00012 0.00009 0.00009 0.00000 83 2S -0.00132 0.00072 0.00023 0.00048 -0.00024 84 2PX -0.00008 0.00002 -0.00009 -0.00006 -0.00007 85 2PY -0.00003 0.00011 -0.00007 -0.00002 0.00016 86 2PZ -0.00001 0.00001 0.00002 0.00007 -0.00016 87 3S 0.00792 -0.00584 -0.00108 -0.00423 0.00067 88 3PX 0.00122 -0.00046 0.00043 0.00164 -0.00026 89 3PY -0.00037 0.00147 -0.00030 0.00126 -0.00034 90 3PZ 0.00249 -0.00219 -0.00080 -0.00289 0.00079 91 4XX -0.00003 -0.00004 -0.00007 -0.00009 -0.00014 92 4YY -0.00028 0.00010 0.00002 -0.00001 -0.00014 93 4ZZ -0.00026 0.00005 -0.00004 -0.00001 -0.00011 94 4XY 0.00004 0.00005 0.00000 -0.00002 -0.00004 95 4XZ 0.00014 -0.00001 0.00000 0.00003 -0.00002 96 4YZ 0.00002 0.00004 -0.00009 -0.00004 0.00005 97 10 H 1S -0.00027 0.00013 0.00002 -0.00014 0.00006 98 2S -0.00034 -0.00037 -0.00030 -0.00102 0.00038 99 11 H 1S -0.00017 0.00004 -0.00006 -0.00001 -0.00004 100 2S 0.00142 0.00080 -0.00067 0.00015 0.00003 101 12 H 1S 0.00000 -0.00018 -0.00006 0.00001 -0.00004 102 2S 0.00114 0.00116 -0.00068 -0.00012 0.00004 103 13 C 1S 0.36745 0.05172 0.62559 0.67618 0.00021 104 2S 0.01804 0.00275 0.03151 0.03489 -0.00019 105 2PX -0.00016 0.00017 -0.00013 -0.00007 -0.00001 106 2PY -0.00006 0.00009 0.00001 -0.00004 0.00004 107 2PZ -0.00002 -0.00005 0.00004 0.00000 -0.00012 108 3S 0.00106 -0.00430 -0.01059 -0.02249 0.00061 109 3PX -0.00190 0.00132 0.00116 0.00248 -0.00008 110 3PY -0.00028 0.00010 -0.00114 0.00323 0.00008 111 3PZ 0.00201 -0.00167 -0.00067 -0.00167 0.00047 112 4XX -0.00346 -0.00055 -0.00560 -0.00584 -0.00004 113 4YY -0.00356 -0.00060 -0.00586 -0.00570 -0.00005 114 4ZZ -0.00349 -0.00051 -0.00555 -0.00579 -0.00005 115 4XY 0.00020 -0.00001 -0.00003 -0.00009 -0.00001 116 4XZ 0.00012 0.00000 0.00002 0.00006 -0.00006 117 4YZ -0.00014 0.00002 0.00004 0.00006 0.00001 118 14 H 1S -0.00016 0.00003 -0.00002 0.00036 0.00000 119 2S 0.00116 -0.00011 0.00173 0.00188 0.00027 120 15 H 1S -0.00031 0.00015 -0.00003 0.00034 -0.00006 121 2S 0.00098 0.00016 0.00152 0.00174 -0.00018 122 16 C 1S 0.13470 0.37037 0.61597 -0.67197 0.00021 123 2S 0.00682 0.01818 0.03104 -0.03468 -0.00019 124 2PX 0.00013 -0.00020 -0.00012 0.00007 -0.00001 125 2PY -0.00007 0.00008 -0.00001 -0.00004 -0.00004 126 2PZ -0.00006 0.00000 0.00004 0.00000 -0.00012 127 3S -0.00393 0.00152 -0.01070 0.02248 0.00061 128 3PX 0.00081 -0.00210 0.00124 -0.00250 -0.00008 129 3PY -0.00009 0.00030 0.00113 0.00323 -0.00008 130 3PZ -0.00112 0.00233 -0.00077 0.00169 0.00048 131 4XX -0.00132 -0.00346 -0.00551 0.00580 -0.00004 132 4YY -0.00140 -0.00355 -0.00577 0.00566 -0.00006 133 4ZZ -0.00130 -0.00350 -0.00546 0.00575 -0.00005 134 4XY -0.00004 -0.00019 0.00004 -0.00009 0.00001 135 4XZ 0.00003 0.00012 0.00001 -0.00006 -0.00006 136 4YZ 0.00001 0.00014 -0.00004 0.00006 -0.00001 137 17 H 1S -0.00001 -0.00016 -0.00002 -0.00036 0.00000 138 2S 0.00016 0.00123 0.00169 -0.00187 0.00027 139 18 H 1S 0.00008 -0.00033 -0.00002 -0.00035 -0.00006 140 2S 0.00038 0.00098 0.00150 -0.00173 -0.00018 141 19 O 1S -0.00004 0.00006 -0.00005 0.00009 0.00006 142 2S -0.00020 0.00029 -0.00024 0.00044 0.00033 143 2PX -0.00001 0.00001 -0.00002 0.00003 -0.00002 144 2PY 0.00000 0.00001 -0.00001 0.00001 0.00004 145 2PZ -0.00002 -0.00002 0.00003 -0.00002 -0.00003 146 3S 0.00132 -0.00211 0.00131 -0.00288 -0.00199 147 3PX 0.00048 -0.00102 0.00048 -0.00097 -0.00019 148 3PY 0.00031 -0.00026 0.00015 -0.00039 -0.00074 149 3PZ 0.00006 0.00028 -0.00031 0.00038 -0.00007 150 4XX -0.00004 0.00002 -0.00009 0.00014 0.00019 151 4YY -0.00011 0.00013 -0.00013 0.00026 0.00003 152 4ZZ -0.00011 0.00020 -0.00016 0.00027 0.00019 153 4XY 0.00004 -0.00004 0.00004 -0.00007 -0.00004 154 4XZ 0.00000 0.00003 -0.00004 0.00003 0.00003 155 4YZ 0.00000 -0.00003 -0.00001 0.00002 -0.00004 156 20 O 1S 0.00005 -0.00005 -0.00005 -0.00009 0.00006 157 2S 0.00025 -0.00027 -0.00022 -0.00044 0.00033 158 2PX 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 159 2PY -0.00001 0.00001 0.00001 0.00001 -0.00004 160 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 161 3S -0.00178 0.00182 0.00121 0.00287 -0.00197 162 3PX -0.00089 0.00072 0.00044 0.00096 -0.00018 163 3PY 0.00018 -0.00037 -0.00013 -0.00039 0.00073 164 3PZ 0.00030 -0.00002 -0.00030 -0.00038 -0.00008 165 4XX 0.00002 -0.00004 -0.00009 -0.00014 0.00019 166 4YY 0.00011 -0.00014 -0.00012 -0.00026 0.00003 167 4ZZ 0.00018 -0.00015 -0.00016 -0.00026 0.00019 168 4XY 0.00003 -0.00005 -0.00004 -0.00007 0.00004 169 4XZ 0.00003 -0.00001 -0.00004 -0.00003 0.00003 170 4YZ 0.00003 0.00000 0.00001 0.00002 0.00004 171 21 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 172 2S 0.00012 0.00009 -0.00014 0.00000 -0.00020 173 2PX 0.00007 0.00005 -0.00006 0.00000 -0.00021 174 2PY 0.00005 -0.00007 0.00000 -0.00006 0.00000 175 2PZ 0.00005 0.00004 0.00000 0.00000 -0.00015 176 3S -0.00062 -0.00047 0.00054 -0.00001 0.00133 177 3PX -0.00053 -0.00040 0.00034 -0.00001 0.00158 178 3PY -0.00013 0.00017 0.00000 0.00017 0.00000 179 3PZ -0.00028 -0.00022 0.00009 0.00000 0.00006 180 4XX 0.00004 0.00003 -0.00004 0.00000 -0.00015 181 4YY 0.00003 0.00002 -0.00002 0.00000 0.00001 182 4ZZ 0.00005 0.00003 -0.00006 0.00000 -0.00003 183 4XY 0.00002 -0.00003 0.00000 -0.00001 0.00000 184 4XZ 0.00001 0.00001 -0.00001 0.00000 -0.00009 185 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 186 22 H 1S -0.00003 -0.00002 0.00001 0.00000 0.00008 187 2S -0.00022 -0.00017 0.00011 0.00000 0.00064 188 23 H 1S 0.00009 0.00007 -0.00005 0.00000 -0.00033 189 2S 0.00029 0.00022 -0.00015 0.00000 0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 1 1 C 1S -0.69425 -0.00294 0.00164 -0.08871 0.03711 2 2S -0.03535 0.00415 -0.00295 0.16906 -0.07051 3 2PX 0.00003 -0.00144 0.00133 0.01605 -0.00614 4 2PY -0.00023 0.00029 0.00161 0.02717 -0.01547 5 2PZ 0.00036 -0.00253 0.00170 -0.04991 0.00428 6 3S 0.01750 0.00362 0.01366 0.10398 -0.05014 7 3PX 0.00065 -0.00197 0.00431 -0.00108 0.00092 8 3PY 0.00372 0.00017 0.00225 0.00088 -0.00414 9 3PZ -0.00319 -0.00006 -0.00852 -0.00060 0.00028 10 4XX 0.00634 0.00005 -0.00048 -0.00768 0.00306 11 4YY 0.00601 -0.00007 0.00037 0.00260 -0.00120 12 4ZZ 0.00624 -0.00005 -0.00004 0.00071 0.00150 13 4XY -0.00003 -0.00002 -0.00006 0.00028 -0.00039 14 4XZ 0.00014 0.00041 -0.00044 -0.00506 0.00238 15 4YZ -0.00012 0.00004 -0.00021 0.00003 0.00040 16 2 C 1S 0.01112 -0.00368 0.00443 -0.09083 0.01584 17 2S 0.00049 0.00495 -0.00214 0.16808 -0.03180 18 2PX 0.00004 -0.00352 0.00373 0.01250 -0.01486 19 2PY 0.00006 0.00138 0.00038 0.04687 -0.01145 20 2PZ 0.00007 -0.00064 0.00088 0.01571 -0.02443 21 3S -0.00378 0.00912 -0.03130 0.13292 -0.01761 22 3PX 0.00005 0.00097 0.00442 0.00266 -0.00133 23 3PY -0.00124 0.00377 -0.01506 0.01500 -0.00022 24 3PZ -0.00116 -0.00259 -0.00051 -0.00456 -0.00949 25 4XX -0.00009 0.00059 -0.00059 -0.00464 0.00179 26 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 27 4ZZ 0.00014 -0.00018 0.00066 -0.00111 -0.00033 28 4XY -0.00007 -0.00016 0.00034 0.00211 -0.00114 29 4XZ -0.00007 0.00017 -0.00015 -0.00562 0.00296 30 4YZ 0.00006 -0.00008 -0.00008 0.00242 -0.00232 31 3 C 1S -0.01134 -0.00369 -0.00444 -0.09084 0.01571 32 2S -0.00050 0.00496 0.00216 0.16810 -0.03156 33 2PX -0.00004 -0.00353 -0.00374 0.01252 -0.01488 34 2PY 0.00006 -0.00138 0.00038 -0.04686 0.01143 35 2PZ -0.00007 -0.00065 -0.00088 0.01569 -0.02442 36 3S 0.00383 0.00912 0.03132 0.13296 -0.01739 37 3PX -0.00006 0.00097 -0.00442 0.00266 -0.00133 38 3PY -0.00126 -0.00377 -0.01507 -0.01501 0.00020 39 3PZ 0.00119 -0.00260 0.00052 -0.00456 -0.00950 40 4XX 0.00010 0.00059 0.00060 -0.00464 0.00178 41 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 42 4ZZ -0.00015 -0.00018 -0.00065 -0.00111 -0.00034 43 4XY -0.00007 0.00016 0.00034 -0.00211 0.00114 44 4XZ 0.00007 0.00017 0.00016 -0.00561 0.00295 45 4YZ 0.00006 0.00008 -0.00008 -0.00242 0.00232 46 4 C 1S 0.70993 -0.00294 -0.00165 -0.08871 0.03705 47 2S 0.03613 0.00415 0.00296 0.16906 -0.07039 48 2PX -0.00003 -0.00144 -0.00133 0.01605 -0.00612 49 2PY -0.00023 -0.00029 0.00161 -0.02715 0.01554 50 2PZ -0.00036 -0.00254 -0.00171 -0.04992 0.00422 51 3S -0.01769 0.00362 -0.01366 0.10397 -0.05010 52 3PX -0.00065 -0.00197 -0.00431 -0.00108 0.00091 53 3PY 0.00371 -0.00017 0.00224 -0.00088 0.00417 54 3PZ 0.00322 -0.00006 0.00852 -0.00060 0.00030 55 4XX -0.00649 0.00005 0.00048 -0.00768 0.00306 56 4YY -0.00616 -0.00007 -0.00037 0.00260 -0.00121 57 4ZZ -0.00638 -0.00005 0.00004 0.00071 0.00150 58 4XY -0.00003 0.00002 -0.00006 -0.00028 0.00039 59 4XZ -0.00014 0.00041 0.00044 -0.00506 0.00238 60 4YZ -0.00012 -0.00004 -0.00021 -0.00003 -0.00040 61 5 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01902 62 2S -0.00060 0.00020 0.00139 0.00062 -0.00501 63 6 H 1S -0.00027 0.00064 0.00046 0.03299 -0.01899 64 2S 0.00063 0.00020 -0.00139 0.00062 -0.00501 65 7 C 1S 0.00006 -0.05744 0.04431 -0.03168 -0.12313 66 2S 0.00052 0.10757 -0.08895 0.06282 0.24772 67 2PX -0.00001 -0.06130 0.06199 0.02211 -0.01254 68 2PY -0.00003 0.00918 0.04488 0.01630 0.06826 69 2PZ 0.00022 0.03822 -0.03870 0.00385 -0.01606 70 3S -0.00405 0.03820 0.01246 0.04072 0.18010 71 3PX 0.00115 0.00439 -0.02156 0.00502 0.00711 72 3PY -0.00209 -0.00010 0.02015 0.00294 0.00917 73 3PZ -0.00226 -0.00359 0.02660 0.00091 -0.00681 74 4XX 0.00011 0.00486 -0.00752 -0.00209 -0.00923 75 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 76 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 77 4XY -0.00004 0.00223 -0.00624 -0.00032 -0.00027 78 4XZ 0.00006 -0.01024 0.01045 0.00113 -0.00429 79 4YZ -0.00004 -0.00061 0.00295 0.00116 0.00268 80 8 H 1S -0.00012 0.01414 -0.01660 0.01901 0.07069 81 2S -0.00108 -0.00286 0.00873 0.00448 0.01232 82 9 C 1S -0.00006 -0.05742 -0.04432 -0.03170 -0.12314 83 2S -0.00052 0.10753 0.08898 0.06284 0.24774 84 2PX 0.00001 -0.06129 -0.06201 0.02212 -0.01257 85 2PY -0.00003 -0.00922 0.04484 -0.01629 -0.06825 86 2PZ -0.00023 0.03818 0.03871 0.00384 -0.01615 87 3S 0.00407 0.03823 -0.01246 0.04075 0.18016 88 3PX -0.00116 0.00438 0.02156 0.00502 0.00711 89 3PY -0.00210 0.00008 0.02016 -0.00294 -0.00918 90 3PZ 0.00228 -0.00356 -0.02658 0.00092 -0.00680 91 4XX -0.00012 0.00486 0.00753 -0.00209 -0.00923 92 4YY -0.00011 -0.00086 -0.00789 0.00162 0.00708 93 4ZZ -0.00015 -0.00250 0.00020 -0.00119 -0.00869 94 4XY -0.00004 -0.00222 -0.00623 0.00032 0.00028 95 4XZ -0.00006 -0.01023 -0.01045 0.00114 -0.00428 96 4YZ -0.00004 0.00061 0.00294 -0.00116 -0.00267 97 10 H 1S 0.00012 0.01414 0.01661 0.01902 0.07072 98 2S 0.00109 -0.00284 -0.00871 0.00448 0.01234 99 11 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00411 100 2S 0.00007 0.00234 0.00498 0.00555 -0.00042 101 12 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00418 102 2S -0.00007 0.00234 -0.00498 0.00554 -0.00044 103 13 C 1S 0.00016 -0.00085 -0.00031 -0.08457 0.01848 104 2S -0.00020 0.00333 0.00362 0.15922 -0.03364 105 2PX 0.00003 -0.00156 -0.00104 -0.02865 -0.00381 106 2PY -0.00003 -0.00054 0.00066 -0.02143 0.00556 107 2PZ -0.00010 0.00008 -0.00029 0.02454 -0.01101 108 3S 0.00047 -0.00490 -0.01868 0.11170 -0.03620 109 3PX 0.00002 0.00449 0.01015 -0.00108 0.00071 110 3PY -0.00024 -0.00010 0.00685 -0.00452 -0.00009 111 3PZ 0.00047 -0.00050 -0.00078 0.00214 -0.00311 112 4XX -0.00004 0.00015 0.00007 -0.00066 0.00097 113 4YY -0.00005 0.00036 0.00005 0.00163 -0.00026 114 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 115 4XY 0.00000 0.00014 -0.00025 -0.00002 0.00013 116 4XZ -0.00004 0.00009 0.00021 -0.00268 0.00093 117 4YZ -0.00006 0.00006 0.00010 0.00012 0.00003 118 14 H 1S 0.00001 0.00104 0.00151 0.03861 -0.00538 119 2S 0.00028 -0.00006 -0.00018 0.00533 0.00195 120 15 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01252 121 2S -0.00012 -0.00148 -0.00272 0.00370 -0.00261 122 16 C 1S -0.00016 -0.00085 0.00031 -0.08456 0.01853 123 2S 0.00020 0.00333 -0.00361 0.15921 -0.03375 124 2PX -0.00003 -0.00156 0.00103 -0.02864 -0.00377 125 2PY -0.00003 0.00054 0.00066 0.02142 -0.00550 126 2PZ 0.00009 0.00008 0.00029 0.02455 -0.01104 127 3S -0.00045 -0.00491 0.01869 0.11171 -0.03626 128 3PX -0.00003 0.00449 -0.01015 -0.00109 0.00070 129 3PY -0.00024 0.00009 0.00684 0.00453 0.00010 130 3PZ -0.00046 -0.00050 0.00078 0.00214 -0.00312 131 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 132 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 133 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 134 4XY 0.00000 -0.00014 -0.00025 0.00002 -0.00013 135 4XZ 0.00004 0.00009 -0.00021 -0.00268 0.00094 136 4YZ -0.00006 -0.00006 0.00010 -0.00012 -0.00003 137 17 H 1S -0.00001 0.00104 -0.00151 0.03861 -0.00541 138 2S -0.00028 -0.00006 0.00018 0.00533 0.00195 139 18 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01256 140 2S 0.00011 -0.00148 0.00271 0.00370 -0.00262 141 19 O 1S 0.00001 -0.13136 0.15218 0.01323 0.01693 142 2S -0.00001 0.28367 -0.33339 -0.02970 -0.03934 143 2PX 0.00008 0.02315 -0.03145 0.02310 0.11899 144 2PY 0.00004 0.08287 -0.05772 -0.01070 -0.03228 145 2PZ 0.00006 -0.00798 0.01348 -0.01013 -0.09007 146 3S 0.00094 0.29350 -0.36291 -0.03453 -0.04632 147 3PX 0.00027 0.00977 -0.02497 0.01004 0.05463 148 3PY 0.00017 0.05277 -0.03707 -0.00573 -0.01500 149 3PZ -0.00034 -0.00257 0.01084 -0.00491 -0.04233 150 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 151 4YY 0.00008 0.00683 0.00058 -0.00120 -0.00544 152 4ZZ 0.00006 -0.00564 0.00500 0.00069 0.00081 153 4XY 0.00002 0.00024 -0.00190 0.00235 0.01130 154 4XZ -0.00001 -0.00739 0.00789 -0.00013 -0.00348 155 4YZ -0.00004 0.00180 -0.00031 -0.00131 -0.00886 156 20 O 1S -0.00001 -0.13131 -0.15222 0.01325 0.01694 157 2S 0.00002 0.28355 0.33347 -0.02973 -0.03935 158 2PX -0.00008 0.02315 0.03146 0.02311 0.11900 159 2PY 0.00004 -0.08284 -0.05775 0.01071 0.03233 160 2PZ -0.00006 -0.00800 -0.01349 -0.01013 -0.09005 161 3S -0.00098 0.29337 0.36301 -0.03457 -0.04635 162 3PX -0.00027 0.00977 0.02499 0.01004 0.05463 163 3PY 0.00018 -0.05275 -0.03708 0.00574 0.01503 164 3PZ 0.00034 -0.00259 -0.01085 -0.00491 -0.04232 165 4XX -0.00012 -0.00075 0.00101 0.00171 0.00426 166 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00545 167 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00081 168 4XY 0.00002 -0.00024 -0.00190 -0.00235 -0.01130 169 4XZ 0.00001 -0.00739 -0.00790 -0.00013 -0.00348 170 4YZ -0.00004 -0.00179 -0.00031 0.00131 0.00885 171 21 C 1S 0.00000 -0.07988 -0.00002 0.02196 0.11112 172 2S 0.00000 0.15525 0.00004 -0.04500 -0.23246 173 2PX 0.00000 0.06175 0.00001 -0.00341 0.00633 174 2PY -0.00006 0.00000 0.11870 -0.00001 0.00000 175 2PZ 0.00000 -0.05193 0.00002 0.00897 -0.00001 176 3S 0.00002 0.02990 0.00001 -0.02629 -0.16736 177 3PX 0.00002 -0.01000 0.00000 0.00120 0.00993 178 3PY 0.00001 0.00000 0.00758 0.00000 0.00000 179 3PZ 0.00000 0.01081 0.00001 0.00016 -0.00722 180 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 181 4YY 0.00000 0.00682 0.00001 -0.00146 -0.00267 182 4ZZ 0.00000 -0.00282 -0.00001 0.00069 0.00304 183 4XY -0.00001 0.00000 0.01747 0.00000 0.00000 184 4XZ 0.00000 -0.00829 0.00000 0.00053 -0.00389 185 4YZ -0.00004 0.00000 -0.01517 0.00000 0.00000 186 22 H 1S 0.00000 0.02561 0.00001 -0.01233 -0.07355 187 2S 0.00001 0.00167 0.00000 -0.00222 -0.01578 188 23 H 1S 0.00000 0.02596 0.00001 -0.00897 -0.07149 189 2S 0.00000 -0.00140 0.00000 -0.00066 -0.01503 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 1 1 C 1S 0.10557 0.06162 0.01033 0.04829 -0.06791 2 2S -0.20470 -0.12317 -0.01946 -0.09721 0.13912 3 2PX 0.01063 -0.01776 -0.00486 -0.00430 -0.01024 4 2PY -0.04985 0.07451 -0.00357 0.06172 -0.08801 5 2PZ 0.00657 0.05552 -0.00775 0.01202 -0.01798 6 3S -0.15034 -0.07031 -0.02021 -0.07898 0.10253 7 3PX 0.00683 0.00371 -0.00245 0.00674 -0.01058 8 3PY -0.00506 0.02471 0.00035 0.01366 -0.03380 9 3PZ -0.00493 -0.00770 -0.00079 -0.00896 0.01495 10 4XX 0.00941 0.00360 0.00080 0.00266 -0.00419 11 4YY -0.00470 0.00602 -0.00045 0.00455 -0.00607 12 4ZZ 0.00313 -0.00503 0.00098 -0.00132 0.00267 13 4XY -0.00103 0.00111 -0.00051 -0.00034 0.00195 14 4XZ 0.00327 0.00521 0.00098 0.00350 -0.00318 15 4YZ 0.00165 -0.00482 -0.00013 0.00011 0.00027 16 2 C 1S 0.01113 0.12388 -0.00155 0.02193 -0.01562 17 2S -0.02101 -0.23962 0.00201 -0.04651 0.03161 18 2PX 0.06235 -0.01541 -0.01293 0.01097 -0.10248 19 2PY -0.01192 -0.00630 0.00306 -0.00897 0.00170 20 2PZ -0.08719 -0.01696 -0.01466 -0.08083 0.11922 21 3S -0.02229 -0.20589 0.00965 -0.03980 0.03909 22 3PX 0.00924 -0.00468 0.00045 0.00247 -0.02570 23 3PY -0.00872 -0.00102 0.00441 0.00065 0.00182 24 3PZ -0.01459 0.00515 -0.00538 -0.03029 0.02560 25 4XX 0.00530 0.00572 -0.00118 0.00421 -0.00583 26 4YY -0.00060 0.00087 0.00025 -0.00047 0.00066 27 4ZZ -0.00216 0.00183 0.00006 -0.00126 0.00270 28 4XY 0.00503 -0.00279 -0.00153 0.00078 -0.00342 29 4XZ -0.00189 0.00629 0.00127 0.00257 0.00355 30 4YZ -0.00747 -0.00263 -0.00131 -0.00315 0.00504 31 3 C 1S 0.01097 -0.12390 -0.00153 -0.02185 0.01567 32 2S -0.02071 0.23967 0.00196 0.04635 -0.03172 33 2PX 0.06236 0.01535 -0.01295 -0.01095 0.10249 34 2PY 0.01195 -0.00632 -0.00307 -0.00907 0.00173 35 2PZ -0.08715 0.01709 -0.01470 0.08085 -0.11919 36 3S -0.02202 0.20594 0.00963 0.03965 -0.03920 37 3PX 0.00925 0.00467 0.00046 -0.00246 0.02571 38 3PY 0.00872 -0.00102 -0.00442 0.00061 0.00182 39 3PZ -0.01459 -0.00513 -0.00539 0.03030 -0.02559 40 4XX 0.00529 -0.00573 -0.00118 -0.00421 0.00584 41 4YY -0.00061 -0.00087 0.00025 0.00047 -0.00066 42 4ZZ -0.00216 -0.00183 0.00006 0.00127 -0.00270 43 4XY -0.00503 -0.00279 0.00153 0.00078 -0.00342 44 4XZ -0.00190 -0.00629 0.00127 -0.00257 -0.00356 45 4YZ 0.00747 -0.00264 0.00131 -0.00315 0.00504 46 4 C 1S 0.10549 -0.06177 0.01036 -0.04835 0.06788 47 2S -0.20453 0.12345 -0.01950 0.09732 -0.13906 48 2PX 0.01065 0.01771 -0.00487 0.00424 0.01026 49 2PY 0.04995 0.07446 0.00354 0.06161 -0.08807 50 2PZ 0.00652 -0.05551 -0.00774 -0.01193 0.01801 51 3S -0.15026 0.07052 -0.02027 0.07907 -0.10248 52 3PX 0.00682 -0.00373 -0.00245 -0.00676 0.01058 53 3PY 0.00510 0.02470 -0.00036 0.01363 -0.03381 54 3PZ -0.00490 0.00771 -0.00078 0.00899 -0.01494 55 4XX 0.00941 -0.00362 0.00080 -0.00266 0.00418 56 4YY -0.00471 -0.00601 -0.00045 -0.00455 0.00607 57 4ZZ 0.00314 0.00502 0.00098 0.00131 -0.00267 58 4XY 0.00103 0.00111 0.00051 -0.00034 0.00195 59 4XZ 0.00326 -0.00521 0.00099 -0.00350 0.00318 60 4YZ -0.00166 -0.00482 0.00013 0.00011 0.00028 61 5 H 1S -0.05943 -0.03573 -0.00811 -0.04636 0.06830 62 2S -0.01144 -0.00165 -0.00218 -0.01677 0.02103 63 6 H 1S -0.05939 0.03581 -0.00813 0.04641 -0.06827 64 2S -0.01145 0.00167 -0.00219 0.01679 -0.02102 65 7 C 1S 0.00790 0.01813 -0.06627 -0.09269 -0.03798 66 2S -0.01554 -0.03212 0.13474 0.19116 0.07572 67 2PX 0.00461 -0.01889 0.09376 -0.01217 -0.00844 68 2PY -0.00593 0.02240 0.14827 -0.12991 -0.05236 69 2PZ -0.00979 -0.00170 -0.06794 -0.03338 -0.00096 70 3S -0.01424 -0.05264 0.12268 0.18535 0.09444 71 3PX 0.00314 -0.00483 0.02771 0.01287 -0.00877 72 3PY -0.00036 -0.00637 0.02745 -0.02761 -0.00641 73 3PZ -0.00365 -0.01074 -0.01665 -0.01607 0.00814 74 4XX 0.00174 0.00071 -0.01365 -0.00237 -0.00167 75 4YY -0.00035 0.00131 0.00686 -0.00489 -0.00206 76 4ZZ -0.00055 0.00018 -0.00460 -0.00202 0.00028 77 4XY -0.00026 0.00183 -0.00814 0.00164 0.00135 78 4XZ -0.00015 -0.00089 0.00554 -0.00671 -0.00253 79 4YZ -0.00008 -0.00054 0.00646 0.00632 0.00121 80 8 H 1S 0.00052 -0.02212 0.04584 0.12541 0.04350 81 2S 0.00315 -0.01249 0.01228 0.05473 0.01749 82 9 C 1S 0.00788 -0.01803 -0.06633 0.09264 0.03796 83 2S -0.01550 0.03190 0.13484 -0.19104 -0.07567 84 2PX 0.00464 0.01893 0.09371 0.01229 0.00846 85 2PY 0.00596 0.02247 -0.14816 -0.12996 -0.05239 86 2PZ -0.00979 0.00175 -0.06806 0.03333 0.00090 87 3S -0.01420 0.05250 0.12282 -0.18526 -0.09440 88 3PX 0.00316 0.00483 0.02770 -0.01284 0.00878 89 3PY 0.00037 -0.00635 -0.02745 -0.02764 -0.00642 90 3PZ -0.00365 0.01075 -0.01666 0.01606 -0.00815 91 4XX 0.00174 -0.00071 -0.01366 0.00236 0.00167 92 4YY -0.00035 -0.00132 0.00686 0.00489 0.00207 93 4ZZ -0.00055 -0.00017 -0.00460 0.00201 -0.00029 94 4XY 0.00026 0.00183 0.00813 0.00165 0.00135 95 4XZ -0.00014 0.00091 0.00554 0.00671 0.00253 96 4YZ 0.00008 -0.00053 -0.00645 0.00632 0.00121 97 10 H 1S 0.00055 0.02204 0.04591 -0.12535 -0.04347 98 2S 0.00315 0.01246 0.01231 -0.05470 -0.01748 99 11 H 1S -0.00338 0.07741 0.00100 0.00897 -0.01362 100 2S -0.00310 0.01773 -0.00198 0.00001 -0.00606 101 12 H 1S -0.00347 -0.07740 0.00102 -0.00906 0.01355 102 2S -0.00313 -0.01772 -0.00197 -0.00005 0.00603 103 13 C 1S -0.11112 -0.06726 0.01411 0.02064 -0.09668 104 2S 0.21374 0.13033 -0.02736 -0.04315 0.19508 105 2PX 0.01409 -0.03467 -0.02026 0.00102 0.01592 106 2PY -0.04112 0.06602 0.00622 -0.02156 0.09904 107 2PZ -0.01701 0.02931 -0.00557 0.01891 -0.01435 108 3S 0.18821 0.10640 -0.03262 -0.03229 0.19522 109 3PX 0.00266 -0.00148 -0.00843 -0.00198 0.00846 110 3PY -0.00642 0.01461 -0.00034 -0.00743 0.04104 111 3PZ -0.00655 0.00423 -0.00398 0.00843 -0.01202 112 4XX -0.00341 0.00308 0.00112 -0.00029 0.00158 113 4YY 0.00371 -0.00774 -0.00071 0.00243 -0.01100 114 4ZZ -0.00246 0.00273 -0.00004 -0.00013 0.00307 115 4XY 0.00109 -0.00285 -0.00008 -0.00008 0.00197 116 4XZ 0.00290 -0.00353 -0.00016 -0.00192 0.00318 117 4YZ -0.00099 0.00234 0.00004 0.00167 -0.00179 118 14 H 1S 0.07054 0.04256 -0.00508 -0.02940 0.09343 119 2S 0.01619 0.01031 0.00163 -0.01502 0.03360 120 15 H 1S 0.06644 0.04247 -0.01693 -0.01536 0.09011 121 2S 0.01590 0.00792 -0.00463 -0.00612 0.03391 122 16 C 1S -0.11104 0.06739 0.01409 -0.02067 0.09666 123 2S 0.21358 -0.13059 -0.02733 0.04319 -0.19503 124 2PX 0.01412 0.03463 -0.02025 -0.00097 -0.01591 125 2PY 0.04121 0.06599 -0.00624 -0.02150 0.09907 126 2PZ -0.01704 -0.02927 -0.00555 -0.01895 0.01435 127 3S 0.18808 -0.10663 -0.03257 0.03234 -0.19517 128 3PX 0.00266 0.00147 -0.00844 0.00199 -0.00846 129 3PY 0.00644 0.01460 0.00034 -0.00741 0.04105 130 3PZ -0.00656 -0.00421 -0.00397 -0.00845 0.01202 131 4XX -0.00342 -0.00307 0.00112 0.00028 -0.00158 132 4YY 0.00372 0.00773 -0.00072 -0.00243 0.01101 133 4ZZ -0.00247 -0.00272 -0.00004 0.00013 -0.00307 134 4XY -0.00109 -0.00285 0.00008 -0.00008 0.00197 135 4XZ 0.00290 0.00353 -0.00016 0.00192 -0.00318 136 4YZ 0.00099 0.00234 -0.00004 0.00167 -0.00179 137 17 H 1S 0.07049 -0.04265 -0.00508 0.02943 -0.09341 138 2S 0.01618 -0.01033 0.00163 0.01503 -0.03359 139 18 H 1S 0.06639 -0.04256 -0.01691 0.01539 -0.09009 140 2S 0.01589 -0.00794 -0.00462 0.00614 -0.03390 141 19 O 1S -0.00351 -0.01161 0.07010 0.02670 0.01417 142 2S 0.00732 0.02484 -0.16305 -0.06199 -0.03053 143 2PX -0.01771 -0.02082 -0.08189 0.16442 0.08266 144 2PY 0.00470 0.00890 0.08443 -0.04583 -0.02259 145 2PZ 0.00463 0.00729 0.06421 -0.13008 -0.05199 146 3S 0.01261 0.03960 -0.21681 -0.08260 -0.05549 147 3PX -0.00719 -0.00637 -0.03377 0.07822 0.03599 148 3PY 0.00314 0.00633 0.04633 -0.02001 -0.01264 149 3PZ 0.00076 0.00311 0.02675 -0.06358 -0.02150 150 4XX -0.00091 -0.00178 -0.00005 0.00573 0.00338 151 4YY 0.00045 -0.00016 0.00991 -0.00312 -0.00074 152 4ZZ -0.00048 -0.00122 0.00072 0.00228 0.00165 153 4XY -0.00150 -0.00063 -0.00257 0.00660 0.00301 154 4XZ -0.00034 0.00008 -0.00063 -0.00469 -0.00111 155 4YZ 0.00050 0.00044 0.00299 -0.00546 -0.00215 156 20 O 1S -0.00350 0.01161 0.07013 -0.02665 -0.01415 157 2S 0.00730 -0.02483 -0.16311 0.06188 0.03051 158 2PX -0.01769 0.02072 -0.08179 -0.16444 -0.08268 159 2PY -0.00470 0.00888 -0.08443 -0.04595 -0.02264 160 2PZ 0.00461 -0.00718 0.06406 0.13006 0.05196 161 3S 0.01258 -0.03961 -0.21690 0.08244 0.05545 162 3PX -0.00718 0.00631 -0.03374 -0.07823 -0.03600 163 3PY -0.00314 0.00632 -0.04633 -0.02006 -0.01266 164 3PZ 0.00075 -0.00305 0.02668 0.06356 0.02147 165 4XX -0.00090 0.00178 -0.00005 -0.00573 -0.00338 166 4YY 0.00045 0.00016 0.00991 0.00313 0.00074 167 4ZZ -0.00048 0.00122 0.00072 -0.00228 -0.00165 168 4XY 0.00150 -0.00062 0.00256 0.00660 0.00301 169 4XZ -0.00034 -0.00008 -0.00063 0.00469 0.00111 170 4YZ -0.00049 0.00043 -0.00298 -0.00546 -0.00215 171 21 C 1S -0.01311 -0.00005 -0.12950 -0.00004 -0.00001 172 2S 0.02705 0.00011 0.27383 0.00009 0.00002 173 2PX -0.00470 -0.00001 -0.06926 -0.00004 -0.00002 174 2PY -0.00001 -0.02459 -0.00008 0.17889 0.08485 175 2PZ -0.00583 0.00001 0.05822 0.00007 0.00001 176 3S 0.02161 0.00008 0.25665 0.00009 0.00002 177 3PX -0.00237 -0.00001 -0.02510 -0.00001 -0.00001 178 3PY 0.00000 -0.00365 -0.00003 0.04772 0.02288 179 3PZ -0.00029 0.00000 0.02434 0.00002 0.00000 180 4XX -0.00119 0.00000 0.00102 0.00000 0.00000 181 4YY 0.00044 0.00000 -0.01351 0.00000 0.00000 182 4ZZ -0.00045 0.00000 0.00234 0.00000 0.00000 183 4XY 0.00000 -0.00194 -0.00001 0.01222 0.00529 184 4XZ -0.00005 0.00000 0.00743 0.00001 0.00000 185 4YZ 0.00000 0.00245 0.00000 -0.01122 -0.00583 186 22 H 1S 0.01049 0.00004 0.12088 0.00005 0.00002 187 2S 0.00246 0.00001 0.03936 0.00002 0.00001 188 23 H 1S 0.00416 0.00004 0.11929 0.00004 0.00000 189 2S -0.00162 0.00001 0.03569 0.00002 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52807 -0.50100 -0.49187 -0.47367 1 1 C 1S 0.05797 -0.01554 0.00273 0.00826 0.06580 2 2S -0.11656 0.03216 -0.00937 -0.01910 -0.13530 3 2PX 0.04265 -0.03775 -0.08452 0.03661 0.03242 4 2PY -0.12819 0.00388 -0.06800 0.10161 0.07795 5 2PZ -0.11158 0.08341 0.09293 -0.11879 -0.07787 6 3S -0.10278 0.03801 0.01266 -0.02411 -0.13955 7 3PX 0.01501 -0.00979 -0.03362 0.00618 0.01810 8 3PY -0.02925 -0.00217 -0.01822 0.03163 0.02317 9 3PZ -0.03503 0.02529 0.02072 -0.04226 -0.04096 10 4XX 0.00365 -0.00094 0.00181 -0.00033 0.00194 11 4YY -0.00373 0.00209 0.00036 -0.00249 0.00851 12 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 13 4XY -0.00237 0.00095 -0.00052 -0.00023 -0.00446 14 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00543 15 4YZ 0.00628 -0.00032 0.00072 -0.00208 0.01038 16 2 C 1S -0.10084 0.01478 0.00148 0.01449 -0.05958 17 2S 0.20307 -0.03035 0.00005 -0.03196 0.12316 18 2PX -0.00696 -0.01878 -0.04343 -0.00766 -0.01702 19 2PY -0.07470 -0.05315 -0.11732 0.15963 -0.11549 20 2PZ -0.01076 -0.02552 -0.03139 -0.01350 -0.08143 21 3S 0.19214 -0.03255 -0.01023 -0.03561 0.13626 22 3PX -0.00494 -0.01288 -0.01390 -0.00789 -0.00492 23 3PY -0.03144 -0.02553 -0.05356 0.06694 -0.04920 24 3PZ -0.01443 -0.01072 -0.00864 -0.00703 -0.04452 25 4XX -0.00774 0.00093 0.00263 0.00157 -0.00706 26 4YY 0.00375 -0.00044 0.00159 -0.00182 0.01073 27 4ZZ -0.00788 0.00349 0.00126 -0.00033 -0.01049 28 4XY 0.00199 0.00023 -0.00135 -0.00080 0.00222 29 4XZ 0.00064 0.00133 -0.00070 0.00196 0.00448 30 4YZ 0.00011 -0.00026 -0.00222 0.00023 -0.00051 31 3 C 1S -0.10084 0.01477 0.00148 0.01448 0.05958 32 2S 0.20307 -0.03032 0.00006 -0.03193 -0.12316 33 2PX -0.00694 -0.01882 -0.04348 -0.00763 0.01707 34 2PY 0.07470 0.05319 0.11730 -0.15961 -0.11550 35 2PZ -0.01075 -0.02555 -0.03138 -0.01361 0.08142 36 3S 0.19216 -0.03254 -0.01026 -0.03561 -0.13628 37 3PX -0.00494 -0.01290 -0.01391 -0.00788 0.00494 38 3PY 0.03144 0.02555 0.05358 -0.06694 -0.04920 39 3PZ -0.01441 -0.01073 -0.00862 -0.00706 0.04451 40 4XX -0.00773 0.00093 0.00263 0.00157 0.00705 41 4YY 0.00375 -0.00044 0.00159 -0.00182 -0.01073 42 4ZZ -0.00788 0.00349 0.00126 -0.00034 0.01048 43 4XY -0.00200 -0.00023 0.00135 0.00079 0.00222 44 4XZ 0.00064 0.00133 -0.00071 0.00196 -0.00448 45 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00052 46 4 C 1S 0.05798 -0.01553 0.00275 0.00829 -0.06580 47 2S -0.11658 0.03212 -0.00940 -0.01916 0.13529 48 2PX 0.04261 -0.03774 -0.08453 0.03663 -0.03243 49 2PY 0.12821 -0.00394 0.06793 -0.10161 0.07793 50 2PZ -0.11154 0.08340 0.09293 -0.11882 0.07786 51 3S -0.10281 0.03800 0.01264 -0.02416 0.13956 52 3PX 0.01499 -0.00979 -0.03362 0.00619 -0.01810 53 3PY 0.02924 0.00214 0.01819 -0.03163 0.02316 54 3PZ -0.03502 0.02526 0.02071 -0.04229 0.04096 55 4XX 0.00365 -0.00094 0.00181 -0.00033 -0.00194 56 4YY -0.00372 0.00210 0.00036 -0.00249 -0.00851 57 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 58 4XY 0.00238 -0.00095 0.00052 0.00023 -0.00445 59 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 60 4YZ -0.00628 0.00032 -0.00072 0.00208 0.01038 61 5 H 1S -0.06371 0.05188 0.06976 -0.08863 -0.12723 62 2S -0.02603 0.03154 0.05311 -0.05635 -0.07666 63 6 H 1S -0.06371 0.05186 0.06972 -0.08867 0.12722 64 2S -0.02603 0.03154 0.05309 -0.05637 0.07665 65 7 C 1S 0.01420 -0.00751 -0.00058 0.00063 -0.00021 66 2S -0.03218 0.01493 0.00056 -0.00258 -0.00238 67 2PX 0.03173 0.06650 0.01485 0.06690 0.07015 68 2PY -0.06719 -0.21348 0.00502 -0.09029 -0.00501 69 2PZ 0.01052 -0.13993 0.08132 0.02593 -0.03219 70 3S -0.01586 0.03244 0.00184 0.00826 0.00581 71 3PX 0.00834 0.01847 0.01650 0.02943 0.02368 72 3PY -0.02033 -0.06538 -0.00049 -0.02697 -0.00679 73 3PZ 0.00769 -0.04779 0.03631 0.01619 -0.00015 74 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00270 75 4YY -0.00129 0.00173 -0.00025 -0.00056 0.00206 76 4ZZ 0.00221 0.00366 0.00424 0.00578 0.00114 77 4XY 0.00077 0.00426 -0.00020 0.00601 -0.00764 78 4XZ 0.00175 0.00082 -0.00353 -0.00041 0.00402 79 4YZ -0.00104 0.00032 -0.00054 0.00056 0.00346 80 8 H 1S 0.01075 0.13664 -0.02285 0.02966 0.03265 81 2S 0.00684 0.08716 -0.01005 0.01982 0.02625 82 9 C 1S 0.01428 -0.00752 -0.00057 0.00062 0.00020 83 2S -0.03235 0.01496 0.00054 -0.00255 0.00240 84 2PX 0.03178 0.06642 0.01481 0.06681 -0.07015 85 2PY 0.06706 0.21355 -0.00509 0.09024 -0.00501 86 2PZ 0.01062 -0.13982 0.08138 0.02607 0.03208 87 3S -0.01606 0.03243 0.00185 0.00832 -0.00580 88 3PX 0.00835 0.01847 0.01650 0.02940 -0.02369 89 3PY 0.02031 0.06543 0.00048 0.02693 -0.00679 90 3PZ 0.00771 -0.04778 0.03634 0.01625 0.00011 91 4XX 0.00221 -0.00162 -0.00421 -0.00329 0.00270 92 4YY -0.00129 0.00172 -0.00025 -0.00057 -0.00206 93 4ZZ 0.00221 0.00368 0.00423 0.00577 -0.00114 94 4XY -0.00077 -0.00428 0.00020 -0.00602 -0.00764 95 4XZ 0.00176 0.00082 -0.00354 -0.00042 -0.00403 96 4YZ 0.00105 -0.00033 0.00054 -0.00056 0.00346 97 10 H 1S 0.01060 0.13663 -0.02293 0.02957 -0.03257 98 2S 0.00677 0.08714 -0.01010 0.01978 -0.02619 99 11 H 1S 0.11535 0.01768 0.06366 -0.09375 -0.12919 100 2S 0.04954 0.01345 0.03825 -0.05355 -0.07944 101 12 H 1S 0.11535 0.01764 0.06367 -0.09377 0.12920 102 2S 0.04954 0.01343 0.03826 -0.05357 0.07945 103 13 C 1S 0.04077 -0.00131 -0.00372 0.00095 -0.04752 104 2S -0.08213 0.00163 0.00772 -0.00125 0.09587 105 2PX -0.08680 0.01020 0.03343 -0.07374 0.09897 106 2PY 0.08147 0.01675 0.04452 -0.08226 0.03689 107 2PZ 0.06086 -0.06233 -0.08603 0.03154 -0.04202 108 3S -0.08328 0.00636 0.01514 -0.00531 0.13169 109 3PX -0.02813 -0.00114 0.01188 -0.02914 0.04124 110 3PY 0.02397 0.00561 0.01904 -0.03288 0.01690 111 3PZ 0.02051 -0.01965 -0.03447 0.01357 -0.01839 112 4XX 0.00420 -0.00094 -0.00010 -0.00091 0.00007 113 4YY -0.00234 0.00000 0.00068 -0.00016 -0.00788 114 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 115 4XY -0.00385 -0.00091 -0.00169 0.00253 0.00888 116 4XZ -0.00644 0.00252 0.00335 -0.00360 0.00539 117 4YZ 0.00308 -0.00006 0.00063 -0.00210 -0.00431 118 14 H 1S -0.04236 0.03727 0.05308 -0.02913 0.06873 119 2S -0.01979 0.03028 0.03422 -0.01948 0.03780 120 15 H 1S -0.04406 -0.00261 0.01112 -0.04433 0.08906 121 2S -0.02028 0.00023 0.00757 -0.03148 0.05327 122 16 C 1S 0.04079 -0.00133 -0.00371 0.00094 0.04752 123 2S -0.08219 0.00167 0.00771 -0.00124 -0.09588 124 2PX -0.08678 0.01022 0.03344 -0.07375 -0.09894 125 2PY -0.08149 -0.01674 -0.04448 0.08223 0.03683 126 2PZ 0.06085 -0.06234 -0.08604 0.03156 0.04209 127 3S -0.08333 0.00640 0.01512 -0.00530 -0.13169 128 3PX -0.02813 -0.00113 0.01189 -0.02914 -0.04123 129 3PY -0.02396 -0.00561 -0.01903 0.03287 0.01687 130 3PZ 0.02051 -0.01966 -0.03447 0.01358 0.01843 131 4XX 0.00419 -0.00095 -0.00010 -0.00091 -0.00008 132 4YY -0.00233 0.00000 0.00068 -0.00016 0.00788 133 4ZZ 0.00096 0.00153 0.00224 -0.00221 -0.00398 134 4XY 0.00386 0.00090 0.00169 -0.00253 0.00888 135 4XZ -0.00644 0.00252 0.00335 -0.00360 -0.00539 136 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00431 137 17 H 1S -0.04238 0.03729 0.05308 -0.02911 -0.06875 138 2S -0.01979 0.03029 0.03422 -0.01947 -0.03781 139 18 H 1S -0.04409 -0.00258 0.01112 -0.04432 -0.08903 140 2S -0.02029 0.00025 0.00757 -0.03147 -0.05325 141 19 O 1S -0.00908 -0.02370 0.00789 -0.01536 0.00294 142 2S 0.02232 0.05360 -0.01825 0.03492 -0.00588 143 2PX -0.00490 -0.03452 0.12104 0.07574 -0.08967 144 2PY -0.03242 -0.16775 0.00884 -0.10483 0.01368 145 2PZ 0.01338 -0.03769 0.12114 0.08965 0.07407 146 3S 0.02503 0.08002 -0.02705 0.05573 -0.01802 147 3PX -0.00594 -0.02334 0.06987 0.04061 -0.04835 148 3PY -0.01913 -0.09919 0.00619 -0.06276 0.00503 149 3PZ 0.00836 -0.01774 0.07185 0.05364 0.03809 150 4XX 0.00179 0.00587 0.00009 0.00377 -0.00003 151 4YY -0.00224 -0.01439 0.00050 -0.00899 0.00143 152 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00047 153 4XY -0.00265 -0.01005 0.00846 0.00177 -0.00392 154 4XZ 0.00017 -0.00430 0.00159 -0.00084 0.00042 155 4YZ 0.00190 0.00204 0.00855 0.00892 0.00299 156 20 O 1S -0.00911 -0.02370 0.00789 -0.01536 -0.00296 157 2S 0.02237 0.05359 -0.01825 0.03493 0.00591 158 2PX -0.00508 -0.03444 0.12106 0.07583 0.08966 159 2PY 0.03236 0.16774 -0.00888 0.10477 0.01378 160 2PZ 0.01355 -0.03767 0.12112 0.08962 -0.07404 161 3S 0.02512 0.08002 -0.02705 0.05572 0.01808 162 3PX -0.00602 -0.02330 0.06987 0.04065 0.04834 163 3PY 0.01910 0.09918 -0.00622 0.06273 0.00508 164 3PZ 0.00844 -0.01772 0.07184 0.05362 -0.03806 165 4XX 0.00178 0.00587 0.00009 0.00377 0.00003 166 4YY -0.00224 -0.01439 0.00050 -0.00898 -0.00144 167 4ZZ 0.00080 0.00654 0.00041 0.00320 -0.00046 168 4XY 0.00266 0.01005 -0.00846 -0.00178 -0.00391 169 4XZ 0.00017 -0.00429 0.00159 -0.00084 -0.00043 170 4YZ -0.00191 -0.00204 -0.00855 -0.00892 0.00299 171 21 C 1S -0.00274 -0.01372 -0.00419 -0.00269 0.00001 172 2S 0.00688 0.03056 0.00820 0.00536 -0.00001 173 2PX -0.01751 -0.17232 0.18740 0.05814 0.00002 174 2PY 0.00010 -0.00006 -0.00006 -0.00010 -0.09388 175 2PZ 0.00906 0.06484 0.23442 0.22773 0.00001 176 3S 0.00801 0.04199 0.00936 0.01716 -0.00001 177 3PX -0.00771 -0.06176 0.07730 0.02625 0.00001 178 3PY 0.00003 -0.00002 -0.00003 -0.00004 -0.03690 179 3PZ 0.00497 0.01474 0.09332 0.09503 0.00000 180 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 181 4YY 0.00124 -0.00232 -0.00261 -0.00088 0.00000 182 4ZZ -0.00087 0.00140 0.00632 0.00483 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00000 -0.00378 184 4XZ 0.00201 0.01309 -0.00081 0.00638 0.00000 185 4YZ -0.00001 0.00000 0.00000 0.00000 0.00385 186 22 H 1S 0.00834 0.08404 -0.12203 -0.06047 -0.00002 187 2S 0.00400 0.05242 -0.07691 -0.03502 -0.00001 188 23 H 1S 0.00217 0.03449 0.13882 0.12175 0.00002 189 2S -0.00303 0.03206 0.08836 0.07176 0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44311 -0.42536 -0.41045 -0.39915 1 1 C 1S 0.00351 0.02461 0.00016 -0.00462 -0.00843 2 2S -0.00906 -0.05098 -0.00166 0.00875 0.02273 3 2PX 0.03964 0.03563 0.02035 0.01758 0.09666 4 2PY -0.05632 0.03086 0.03467 -0.17672 0.01518 5 2PZ -0.01227 -0.05807 0.07103 -0.16069 -0.17371 6 3S -0.00572 -0.07287 0.00353 0.01648 0.03062 7 3PX 0.01876 0.00451 0.01333 0.00176 0.02880 8 3PY -0.01490 0.01742 0.01338 -0.06446 0.03427 9 3PZ -0.00469 -0.00739 0.02524 -0.06296 -0.02991 10 4XX 0.00235 0.00114 0.00161 -0.00236 0.00042 11 4YY -0.00099 0.00237 0.00054 -0.00271 -0.00839 12 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00301 13 4XY 0.00019 -0.00362 0.00085 -0.00054 -0.00672 14 4XZ -0.00186 0.00209 -0.00280 0.00192 -0.00159 15 4YZ 0.00151 0.00592 -0.00015 0.00164 0.01003 16 2 C 1S 0.00145 -0.02772 0.00134 0.00249 -0.02561 17 2S -0.00071 0.05675 -0.00184 -0.00398 0.06155 18 2PX 0.03665 0.03205 0.08592 -0.15849 0.06339 19 2PY -0.01715 -0.02659 -0.00831 0.01859 0.27222 20 2PZ 0.08430 0.00713 -0.04128 0.20383 0.07391 21 3S -0.01217 0.08794 -0.00872 -0.01956 0.08028 22 3PX 0.01718 0.01041 0.03184 -0.05691 0.02259 23 3PY -0.01480 0.00015 -0.01118 -0.00159 0.07579 24 3PZ 0.03527 0.01833 -0.01020 0.06743 0.03257 25 4XX 0.00484 -0.00073 0.00148 -0.00308 0.00228 26 4YY -0.00155 0.00362 -0.00053 -0.00210 -0.01246 27 4ZZ -0.00330 -0.00674 -0.00119 0.00467 0.00253 28 4XY 0.00220 0.00125 0.00282 -0.00436 -0.00026 29 4XZ 0.00178 -0.00084 0.00120 0.00173 -0.00052 30 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00214 31 3 C 1S 0.00146 0.02772 0.00134 0.00251 0.02560 32 2S -0.00074 -0.05674 -0.00184 -0.00403 -0.06153 33 2PX 0.03660 -0.03205 0.08593 -0.15854 -0.06343 34 2PY 0.01723 -0.02664 0.00842 -0.01858 0.27229 35 2PZ 0.08430 -0.00731 -0.04129 0.20374 -0.07383 36 3S -0.01221 -0.08793 -0.00876 -0.01965 -0.08027 37 3PX 0.01717 -0.01042 0.03185 -0.05694 -0.02254 38 3PY 0.01483 0.00013 0.01124 0.00161 0.07584 39 3PZ 0.03526 -0.01840 -0.01022 0.06739 -0.03262 40 4XX 0.00484 0.00072 0.00147 -0.00309 -0.00229 41 4YY -0.00154 -0.00362 -0.00053 -0.00209 0.01246 42 4ZZ -0.00330 0.00675 -0.00119 0.00467 -0.00253 43 4XY -0.00220 0.00125 -0.00282 0.00436 -0.00026 44 4XZ 0.00178 0.00084 0.00120 0.00173 0.00052 45 4YZ -0.00279 0.00099 0.00068 -0.00338 0.00212 46 4 C 1S 0.00351 -0.02462 0.00015 -0.00463 0.00839 47 2S -0.00906 0.05099 -0.00164 0.00877 -0.02262 48 2PX 0.03959 -0.03568 0.02036 0.01742 -0.09643 49 2PY 0.05635 0.03069 -0.03466 0.17678 0.01459 50 2PZ -0.01223 0.05810 0.07107 -0.16049 0.17349 51 3S -0.00573 0.07288 0.00355 0.01652 -0.03046 52 3PX 0.01875 -0.00453 0.01335 0.00172 -0.02872 53 3PY 0.01493 0.01737 -0.01335 0.06449 0.03411 54 3PZ -0.00468 0.00740 0.02524 -0.06293 0.02984 55 4XX 0.00235 -0.00114 0.00161 -0.00236 -0.00042 56 4YY -0.00099 -0.00238 0.00054 -0.00270 0.00840 57 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00303 58 4XY -0.00019 -0.00362 -0.00085 0.00053 -0.00672 59 4XZ -0.00186 -0.00209 -0.00280 0.00192 0.00159 60 4YZ -0.00151 0.00592 0.00015 -0.00163 0.01002 61 5 H 1S -0.00172 -0.07065 0.01671 -0.02081 -0.10576 62 2S 0.00278 -0.05493 0.01634 -0.01930 -0.10290 63 6 H 1S -0.00170 0.07063 0.01675 -0.02070 0.10547 64 2S 0.00280 0.05492 0.01638 -0.01919 0.10262 65 7 C 1S -0.01788 0.03385 0.00131 -0.00310 -0.01513 66 2S 0.04098 -0.06695 -0.00459 0.00220 0.02379 67 2PX -0.08191 -0.15007 0.11137 0.08812 0.02007 68 2PY -0.03004 0.06192 0.00853 0.03313 -0.01407 69 2PZ -0.00872 0.16952 -0.16951 -0.05353 -0.03267 70 3S 0.04762 -0.11260 -0.00820 0.01789 0.10317 71 3PX -0.03790 -0.05298 0.03818 0.03159 0.00153 72 3PY -0.01778 -0.00315 0.00487 0.00914 0.03324 73 3PZ -0.00609 0.05072 -0.06987 -0.01703 -0.00053 74 4XX -0.00349 0.01110 -0.00550 -0.00705 -0.00069 75 4YY 0.00131 -0.00354 0.00269 0.00221 -0.00192 76 4ZZ -0.00073 -0.00321 0.00417 0.00338 0.00016 77 4XY 0.00173 0.01583 -0.00604 -0.00047 -0.00146 78 4XZ -0.00274 -0.00481 0.00128 0.00341 0.00084 79 4YZ -0.00164 -0.01903 0.00418 0.00103 0.00520 80 8 H 1S 0.01166 -0.16946 0.08617 0.02648 0.03453 81 2S -0.00549 -0.13589 0.06725 0.01683 0.02588 82 9 C 1S -0.01789 -0.03383 0.00130 -0.00312 0.01515 83 2S 0.04099 0.06692 -0.00457 0.00224 -0.02384 84 2PX -0.08185 0.14992 0.11142 0.08819 -0.02031 85 2PY 0.03009 0.06204 -0.00841 -0.03307 -0.01364 86 2PZ -0.00885 -0.16943 -0.16972 -0.05363 0.03257 87 3S 0.04771 0.11256 -0.00816 0.01800 -0.10329 88 3PX -0.03791 0.05296 0.03820 0.03159 -0.00164 89 3PY 0.01774 -0.00311 -0.00485 -0.00920 0.03333 90 3PZ -0.00609 -0.05071 -0.06994 -0.01701 0.00053 91 4XX -0.00349 -0.01111 -0.00551 -0.00706 0.00071 92 4YY 0.00131 0.00355 0.00269 0.00222 0.00190 93 4ZZ -0.00073 0.00321 0.00418 0.00339 -0.00015 94 4XY -0.00172 0.01581 0.00605 0.00048 -0.00144 95 4XZ -0.00274 0.00482 0.00129 0.00341 -0.00087 96 4YZ 0.00162 -0.01902 -0.00420 -0.00103 0.00519 97 10 H 1S 0.01181 0.16938 0.08632 0.02657 -0.03436 98 2S -0.00535 0.13582 0.06739 0.01696 -0.02569 99 11 H 1S 0.00090 -0.03959 -0.00068 -0.01334 0.15348 100 2S 0.00029 -0.02767 -0.00351 -0.01276 0.15453 101 12 H 1S 0.00084 0.03957 -0.00072 -0.01341 -0.15343 102 2S 0.00024 0.02766 -0.00354 -0.01283 -0.15451 103 13 C 1S -0.00116 -0.00484 0.00272 0.00615 0.00815 104 2S 0.00228 0.00758 -0.00645 -0.01438 -0.01332 105 2PX 0.18482 0.00338 0.00973 0.15772 0.05163 106 2PY 0.00414 0.00035 0.04542 -0.11211 0.01639 107 2PZ 0.18249 -0.06282 0.13112 -0.11242 -0.13108 108 3S 0.00627 0.02262 -0.00300 -0.02465 -0.06440 109 3PX 0.08234 -0.00970 -0.00137 0.06597 0.02055 110 3PY 0.00238 -0.01057 0.01846 -0.05663 0.04186 111 3PZ 0.08247 -0.02310 0.06199 -0.04765 -0.06393 112 4XX 0.00767 -0.00112 0.00465 -0.00090 -0.00383 113 4YY 0.00008 -0.00163 -0.00130 0.00105 0.00522 114 4ZZ -0.00637 0.00150 -0.00426 0.00262 0.00083 115 4XY 0.00094 0.00079 -0.00037 0.00199 -0.00014 116 4XZ 0.00411 0.00213 0.00052 0.00431 0.00579 117 4YZ 0.00199 -0.00485 0.00138 -0.00083 -0.00635 118 14 H 1S -0.10436 0.04543 -0.06523 0.03267 0.07144 119 2S -0.08004 0.04344 -0.04531 0.03586 0.05882 120 15 H 1S 0.13215 -0.00657 0.03998 0.03329 -0.00447 121 2S 0.09706 -0.00156 0.03498 0.03326 -0.00057 122 16 C 1S -0.00117 0.00484 0.00271 0.00614 -0.00811 123 2S 0.00230 -0.00757 -0.00643 -0.01436 0.01325 124 2PX 0.18483 -0.00365 0.00979 0.15769 -0.05156 125 2PY -0.00414 0.00032 -0.04547 0.11220 0.01587 126 2PZ 0.18253 0.06262 0.13114 -0.11231 0.13079 127 3S 0.00630 -0.02262 -0.00296 -0.02462 0.06424 128 3PX 0.08235 0.00960 -0.00133 0.06597 -0.02050 129 3PY -0.00239 -0.01058 -0.01849 0.05667 0.04165 130 3PZ 0.08249 0.02300 0.06200 -0.04759 0.06382 131 4XX 0.00767 0.00111 0.00465 -0.00090 0.00382 132 4YY 0.00007 0.00164 -0.00131 0.00104 -0.00523 133 4ZZ -0.00637 -0.00150 -0.00426 0.00262 -0.00080 134 4XY -0.00094 0.00079 0.00036 -0.00199 -0.00014 135 4XZ 0.00410 -0.00214 0.00052 0.00431 -0.00578 136 4YZ -0.00199 -0.00485 -0.00138 0.00083 -0.00635 137 17 H 1S -0.10439 -0.04531 -0.06525 0.03261 -0.07118 138 2S -0.08008 -0.04335 -0.04533 0.03582 -0.05856 139 18 H 1S 0.13216 0.00639 0.04001 0.03333 0.00449 140 2S 0.09706 0.00141 0.03500 0.03329 0.00059 141 19 O 1S 0.01284 -0.01396 -0.01825 -0.01360 0.00472 142 2S -0.02808 0.03184 0.04015 0.02824 -0.00718 143 2PX 0.10188 0.21114 -0.17342 -0.09712 -0.03989 144 2PY -0.04058 -0.03150 0.04000 -0.03064 0.03210 145 2PZ -0.05629 -0.12292 0.13504 0.08740 -0.00550 146 3S -0.05902 0.06576 0.08280 0.06090 -0.03316 147 3PX 0.05331 0.11036 -0.09385 -0.05452 -0.02858 148 3PY -0.02215 -0.01001 0.02086 -0.02383 0.01637 149 3PZ -0.02700 -0.05930 0.07570 0.05389 -0.00579 150 4XX 0.00335 0.00029 -0.00906 -0.00183 0.00038 151 4YY -0.00299 -0.00177 0.00357 -0.00247 0.00237 152 4ZZ 0.00416 -0.00364 0.00038 -0.00113 0.00172 153 4XY 0.00360 0.00866 -0.00565 -0.00419 -0.00130 154 4XZ -0.00331 0.00153 0.00194 0.00206 -0.00115 155 4YZ -0.00106 -0.00501 0.00652 0.00349 0.00008 156 20 O 1S 0.01284 0.01396 -0.01824 -0.01358 -0.00462 157 2S -0.02809 -0.03184 0.04013 0.02820 0.00698 158 2PX 0.10174 -0.21098 -0.17368 -0.09726 0.04007 159 2PY 0.04060 -0.03145 -0.04013 0.03052 0.03158 160 2PZ -0.05617 0.12279 0.13500 0.08748 0.00533 161 3S -0.05907 -0.06577 0.08272 0.06078 0.03271 162 3PX 0.05324 -0.11028 -0.09400 -0.05460 0.02870 163 3PY 0.02218 -0.00998 -0.02093 0.02378 0.01605 164 3PZ -0.02693 0.05924 0.07567 0.05394 0.00567 165 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 166 4YY -0.00299 0.00177 0.00358 -0.00246 -0.00233 167 4ZZ 0.00417 0.00364 0.00038 -0.00113 -0.00172 168 4XY -0.00359 0.00866 0.00565 0.00419 -0.00131 169 4XZ -0.00331 -0.00153 0.00194 0.00207 0.00115 170 4YZ 0.00106 -0.00501 -0.00652 -0.00349 0.00008 171 21 C 1S -0.01967 -0.00001 0.01810 0.01217 -0.00004 172 2S 0.04226 0.00002 -0.03667 -0.02627 0.00009 173 2PX -0.07535 -0.00008 0.28435 0.05822 0.00016 174 2PY 0.00002 0.19997 0.00012 0.00010 -0.03948 175 2PZ 0.16646 0.00018 -0.04899 -0.06073 -0.00003 176 3S 0.05166 0.00003 -0.04845 -0.02783 0.00011 177 3PX -0.03060 -0.00003 0.10742 0.02136 0.00007 178 3PY 0.00001 0.09470 0.00005 0.00004 -0.01171 179 3PZ 0.06491 0.00007 -0.02259 -0.01974 -0.00002 180 4XX 0.00341 0.00000 -0.01998 -0.00620 0.00000 181 4YY -0.01564 -0.00001 0.02648 0.01445 -0.00001 182 4ZZ 0.01032 0.00000 -0.00576 -0.00731 0.00001 183 4XY 0.00000 0.00634 0.00000 0.00000 -0.00102 184 4XZ 0.00553 0.00001 -0.00844 -0.00037 -0.00001 185 4YZ -0.00001 -0.00862 0.00000 0.00000 0.00335 186 22 H 1S 0.03731 0.00003 -0.18263 -0.04079 -0.00005 187 2S 0.02368 0.00002 -0.14252 -0.02906 -0.00006 188 23 H 1S 0.10873 0.00008 -0.03083 -0.05036 0.00005 189 2S 0.07370 0.00006 -0.01846 -0.04297 0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34230 1 1 C 1S -0.01824 0.00530 0.00574 -0.00733 0.00686 2 2S 0.04226 -0.01019 -0.00563 0.01773 -0.01483 3 2PX 0.07308 0.01527 0.02588 0.12082 -0.00679 4 2PY 0.17587 -0.16766 -0.00650 -0.07625 0.00246 5 2PZ -0.12180 0.02294 0.04812 -0.00944 0.02061 6 3S 0.06732 -0.02137 -0.07667 0.00505 -0.02645 7 3PX 0.02893 0.01626 0.01280 0.06318 -0.00680 8 3PY 0.04762 -0.05173 -0.02082 -0.02562 0.00105 9 3PZ -0.04606 0.01155 0.04592 0.00432 0.01404 10 4XX -0.00340 0.00225 0.00141 0.00071 0.00108 11 4YY 0.00506 -0.00318 0.00416 -0.00070 0.00254 12 4ZZ -0.00742 0.00514 -0.00320 -0.00142 -0.00146 13 4XY -0.00151 0.00147 -0.00231 0.00172 0.00009 14 4XZ 0.00464 -0.00522 -0.00229 -0.00495 0.00116 15 4YZ 0.00208 -0.00033 -0.00178 0.00136 -0.00042 16 2 C 1S -0.00047 -0.00562 0.00328 -0.00937 0.00807 17 2S 0.00083 0.01325 -0.00929 0.02418 -0.02119 18 2PX -0.01563 0.00792 0.08277 0.09727 0.00025 19 2PY -0.02247 0.04068 -0.10191 0.02331 -0.06579 20 2PZ 0.03894 0.05678 0.04955 0.08951 0.02123 21 3S -0.00261 0.01694 0.01426 0.01031 0.00223 22 3PX 0.01569 0.00025 0.05593 0.05033 0.01372 23 3PY -0.01392 -0.00065 -0.01505 0.00436 -0.02026 24 3PZ -0.01619 0.02457 0.04566 0.05756 0.01577 25 4XX -0.00157 -0.00432 0.00002 -0.00682 0.00364 26 4YY 0.00229 -0.00307 0.00455 -0.00448 0.00270 27 4ZZ 0.00011 0.00398 -0.00510 0.00560 -0.00426 28 4XY -0.00423 0.00581 0.00276 0.00142 -0.00001 29 4XZ 0.00079 -0.00079 0.00169 -0.00340 0.00235 30 4YZ 0.00990 -0.00391 0.00156 0.00228 0.00049 31 3 C 1S -0.00055 -0.00563 -0.00323 -0.00940 -0.00808 32 2S 0.00102 0.01327 0.00915 0.02427 0.02120 33 2PX -0.01542 0.00806 -0.08329 0.09694 -0.00015 34 2PY 0.02175 -0.04073 -0.10186 -0.02384 -0.06583 35 2PZ 0.03919 0.05682 -0.05011 0.08923 -0.02117 36 3S -0.00240 0.01696 -0.01429 0.01030 -0.00222 37 3PX 0.01577 0.00031 -0.05621 0.05005 -0.01368 38 3PY 0.01376 0.00065 -0.01504 -0.00443 -0.02030 39 3PZ -0.01609 0.02459 -0.04600 0.05731 -0.01573 40 4XX -0.00157 -0.00432 0.00003 -0.00683 -0.00365 41 4YY 0.00226 -0.00308 -0.00453 -0.00450 -0.00271 42 4ZZ 0.00011 0.00398 0.00507 0.00562 0.00427 43 4XY 0.00422 -0.00582 0.00277 -0.00141 -0.00001 44 4XZ 0.00080 -0.00080 -0.00167 -0.00342 -0.00236 45 4YZ -0.00991 0.00391 0.00157 -0.00227 0.00048 46 4 C 1S -0.01827 0.00529 -0.00570 -0.00736 -0.00686 47 2S 0.04232 -0.01019 0.00552 0.01775 0.01484 48 2PX 0.07342 0.01527 -0.02657 0.12067 0.00688 49 2PY -0.17585 0.16766 -0.00688 0.07624 0.00255 50 2PZ -0.12233 0.02296 -0.04803 -0.00970 -0.02062 51 3S 0.06744 -0.02131 0.07662 0.00547 0.02646 52 3PX 0.02905 0.01627 -0.01315 0.06310 0.00684 53 3PY -0.04770 0.05172 -0.02095 0.02551 0.00109 54 3PZ -0.04618 0.01154 -0.04593 0.00407 -0.01403 55 4XX -0.00340 0.00225 -0.00141 0.00070 -0.00108 56 4YY 0.00504 -0.00318 -0.00416 -0.00072 -0.00255 57 4ZZ -0.00741 0.00514 0.00321 -0.00140 0.00146 58 4XY 0.00153 -0.00147 -0.00231 -0.00173 0.00009 59 4XZ 0.00463 -0.00523 0.00232 -0.00494 -0.00117 60 4YZ -0.00211 0.00032 -0.00177 -0.00138 -0.00042 61 5 H 1S -0.11603 0.05925 0.01322 -0.00098 0.00280 62 2S -0.11374 0.05877 0.00419 0.00465 0.00152 63 6 H 1S -0.11633 0.05923 -0.01318 -0.00107 -0.00279 64 2S -0.11403 0.05876 -0.00419 0.00462 -0.00151 65 7 C 1S 0.00883 0.01297 0.00690 -0.00101 -0.03571 66 2S -0.02058 -0.02768 -0.01621 0.00832 0.07865 67 2PX -0.06650 -0.10567 -0.02463 -0.11266 -0.04120 68 2PY -0.14410 -0.18395 -0.01430 0.18250 -0.01275 69 2PZ -0.05466 -0.07361 -0.12425 -0.10694 0.03554 70 3S -0.04056 -0.05506 -0.02507 -0.00672 0.13198 71 3PX -0.03761 -0.04916 -0.05807 -0.06373 0.02074 72 3PY -0.02970 -0.04145 -0.02565 0.06050 0.03823 73 3PZ -0.01637 -0.03881 -0.04724 -0.07616 -0.00092 74 4XX 0.00469 0.01002 0.00041 -0.00009 0.00041 75 4YY -0.00538 -0.00736 0.00514 0.00510 -0.00928 76 4ZZ 0.00424 0.00350 -0.00589 -0.00897 0.00418 77 4XY -0.00566 -0.00594 0.00366 0.00152 -0.00531 78 4XZ -0.00536 -0.00647 0.00270 0.00420 -0.00841 79 4YZ 0.00314 0.00335 0.00850 -0.00732 0.00320 80 8 H 1S 0.06844 0.07623 0.04632 -0.05881 0.02365 81 2S 0.07619 0.07345 0.04523 -0.05783 -0.00036 82 9 C 1S 0.00880 0.01299 -0.00690 -0.00100 0.03571 83 2S -0.02054 -0.02771 0.01618 0.00832 -0.07864 84 2PX -0.06645 -0.10566 0.02530 -0.11261 0.04124 85 2PY 0.14418 0.18401 -0.01304 -0.18254 -0.01281 86 2PZ -0.05474 -0.07361 0.12483 -0.10622 -0.03555 87 3S -0.04035 -0.05516 0.02513 -0.00666 -0.13199 88 3PX -0.03761 -0.04916 0.05843 -0.06342 -0.02072 89 3PY 0.02967 0.04153 -0.02526 -0.06071 0.03821 90 3PZ -0.01636 -0.03884 0.04764 -0.07587 0.00093 91 4XX 0.00468 0.01002 -0.00039 -0.00009 -0.00041 92 4YY -0.00539 -0.00736 -0.00518 0.00506 0.00928 93 4ZZ 0.00424 0.00350 0.00594 -0.00893 -0.00418 94 4XY 0.00566 0.00593 0.00368 -0.00149 -0.00532 95 4XZ -0.00534 -0.00646 -0.00273 0.00417 0.00841 96 4YZ -0.00316 -0.00337 0.00845 0.00739 0.00321 97 10 H 1S 0.06856 0.07629 -0.04592 -0.05908 -0.02368 98 2S 0.07627 0.07346 -0.04483 -0.05809 0.00032 99 11 H 1S 0.01729 -0.02451 -0.05537 -0.02421 -0.03343 100 2S 0.01215 -0.03502 -0.06512 -0.02450 -0.02833 101 12 H 1S 0.01768 -0.02449 0.05544 -0.02394 0.03339 102 2S 0.01257 -0.03499 0.06517 -0.02417 0.02831 103 13 C 1S 0.01617 -0.01282 -0.00660 0.00102 -0.00459 104 2S -0.03488 0.02969 0.01212 -0.00553 0.00416 105 2PX 0.08263 -0.09696 -0.13168 -0.07363 -0.12356 106 2PY 0.16952 -0.17687 -0.00417 0.08671 -0.00086 107 2PZ -0.10810 0.00334 -0.15866 -0.07910 -0.09133 108 3S -0.07095 0.03657 0.04641 0.00556 0.04717 109 3PX 0.05015 -0.04739 -0.05913 -0.04001 -0.07249 110 3PY 0.06557 -0.08130 -0.01890 0.04062 -0.01406 111 3PZ -0.04365 0.00602 -0.06324 -0.03366 -0.04002 112 4XX 0.00112 -0.00761 -0.00480 -0.00716 -0.00553 113 4YY -0.00556 0.00533 -0.00249 -0.00314 -0.00141 114 4ZZ 0.00949 -0.00152 0.00683 0.01038 0.00484 115 4XY -0.00032 0.00028 -0.00731 -0.00005 -0.00716 116 4XZ 0.00233 -0.00412 -0.00380 -0.00405 -0.00455 117 4YZ -0.00074 -0.00037 -0.01189 0.00009 -0.00670 118 14 H 1S 0.08856 -0.02242 0.11546 0.07523 0.07150 119 2S 0.09355 -0.01845 0.11062 0.07486 0.06863 120 15 H 1S 0.04069 -0.08069 -0.11221 -0.04902 -0.09774 121 2S 0.03430 -0.07638 -0.10876 -0.04753 -0.09230 122 16 C 1S 0.01619 -0.01282 0.00660 0.00105 0.00459 123 2S -0.03491 0.02969 -0.01209 -0.00559 -0.00417 124 2PX 0.08278 -0.09705 0.13214 -0.07278 0.12355 125 2PY -0.16951 0.17683 -0.00371 -0.08673 -0.00094 126 2PZ -0.10857 0.00322 0.15916 -0.07827 0.09128 127 3S -0.07114 0.03656 -0.04644 0.00530 -0.04718 128 3PX 0.05022 -0.04743 0.05938 -0.03962 0.07247 129 3PY -0.06566 0.08127 -0.01867 -0.04072 -0.01409 130 3PZ -0.04389 0.00597 0.06345 -0.03334 0.03999 131 4XX 0.00111 -0.00762 0.00485 -0.00713 0.00553 132 4YY -0.00554 0.00532 0.00251 -0.00312 0.00140 133 4ZZ 0.00950 -0.00151 -0.00690 0.01034 -0.00484 134 4XY 0.00032 -0.00028 -0.00732 0.00000 -0.00716 135 4XZ 0.00234 -0.00412 0.00383 -0.00402 0.00455 136 4YZ 0.00076 0.00038 -0.01188 -0.00015 -0.00669 137 17 H 1S 0.08880 -0.02230 -0.11592 0.07461 -0.07146 138 2S 0.09373 -0.01835 -0.11107 0.07427 -0.06859 139 18 H 1S 0.04066 -0.08076 0.11252 -0.04833 0.09772 140 2S 0.03428 -0.07645 0.10905 -0.04686 0.09230 141 19 O 1S 0.02618 0.03222 -0.01209 -0.02286 0.03655 142 2S -0.05160 -0.06572 0.02821 0.04306 -0.07393 143 2PX 0.03856 0.05685 -0.16240 -0.08021 0.09719 144 2PY 0.14458 0.18271 -0.10917 -0.12298 0.35682 145 2PZ -0.05129 -0.10023 -0.17328 -0.09517 0.07158 146 3S -0.12393 -0.14458 0.02784 0.11636 -0.14544 147 3PX 0.02595 0.03994 -0.11847 -0.05514 0.07258 148 3PY 0.08914 0.11661 -0.07454 -0.07352 0.23879 149 3PZ -0.03466 -0.06719 -0.11458 -0.06089 0.04928 150 4XX -0.00164 -0.00342 -0.00365 -0.00875 0.00238 151 4YY 0.01115 0.01302 -0.00373 -0.00918 0.01763 152 4ZZ 0.00289 0.00362 0.00472 0.00468 -0.00107 153 4XY 0.00093 0.00145 -0.00839 0.00000 0.00808 154 4XZ -0.00088 -0.00186 -0.00243 -0.00386 -0.00109 155 4YZ -0.00058 -0.00253 -0.00594 -0.00518 0.00134 156 20 O 1S 0.02619 0.03220 0.01226 -0.02278 -0.03658 157 2S -0.05160 -0.06569 -0.02854 0.04289 0.07398 158 2PX 0.03844 0.05685 0.16281 -0.07901 -0.09725 159 2PY -0.14456 -0.18250 -0.11017 0.12218 0.35693 160 2PZ -0.05139 -0.10032 0.17368 -0.09399 -0.07146 161 3S -0.12399 -0.14450 -0.02868 0.11618 0.14555 162 3PX 0.02586 0.03994 0.11877 -0.05428 -0.07263 163 3PY -0.08912 -0.11648 -0.07515 0.07297 0.23885 164 3PZ -0.03473 -0.06724 0.11483 -0.06009 -0.04920 165 4XX -0.00164 -0.00342 0.00370 -0.00873 -0.00238 166 4YY 0.01115 0.01301 0.00380 -0.00915 -0.01764 167 4ZZ 0.00289 0.00362 -0.00475 0.00465 0.00107 168 4XY -0.00092 -0.00145 -0.00839 -0.00006 0.00809 169 4XZ -0.00088 -0.00186 0.00245 -0.00385 0.00109 170 4YZ 0.00058 0.00253 -0.00597 0.00514 0.00133 171 21 C 1S -0.02244 -0.02757 -0.00006 0.01611 0.00001 172 2S 0.05425 0.06620 0.00016 -0.04071 -0.00002 173 2PX 0.11343 0.13268 0.00005 0.01665 -0.00001 174 2PY 0.00004 -0.00004 0.04824 0.00010 -0.18304 175 2PZ -0.00611 0.00949 -0.00067 0.22080 0.00001 176 3S 0.06528 0.07421 0.00019 -0.05052 -0.00003 177 3PX 0.04386 0.05036 0.00011 -0.02432 -0.00002 178 3PY 0.00001 0.00000 0.00491 -0.00002 -0.02569 179 3PZ -0.00569 -0.01115 -0.00024 0.07627 0.00001 180 4XX -0.00113 -0.00204 0.00004 -0.01537 0.00000 181 4YY -0.00604 -0.01033 0.00000 -0.00067 0.00000 182 4ZZ 0.00617 0.01057 -0.00004 0.01661 0.00001 183 4XY 0.00000 0.00000 0.01387 0.00005 -0.02049 184 4XZ -0.00655 -0.00837 -0.00001 0.00148 0.00000 185 4YZ -0.00001 0.00000 0.00631 0.00001 0.00892 186 22 H 1S -0.04109 -0.05093 0.00020 -0.08177 -0.00001 187 2S -0.04796 -0.06291 0.00018 -0.07925 -0.00001 188 23 H 1S 0.03115 0.05563 -0.00037 0.13035 0.00003 189 2S 0.00812 0.04282 -0.00038 0.13194 0.00003 36 37 38 39 40 O O O O O Eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27337 -0.19884 1 1 C 1S -0.00544 -0.00343 0.00470 -0.00857 0.00387 2 2S 0.01193 0.02226 -0.01551 0.00879 -0.00850 3 2PX -0.01564 0.06252 -0.00352 0.26242 -0.17333 4 2PY -0.00264 -0.01926 -0.21239 0.01441 0.02471 5 2PZ 0.10130 -0.17175 -0.00489 0.10515 -0.03430 6 3S 0.04008 -0.07961 -0.00317 0.06230 0.01526 7 3PX 0.02039 0.00938 0.00188 0.17194 -0.11496 8 3PY 0.00521 -0.04768 -0.07735 0.00008 0.05007 9 3PZ 0.02527 -0.01158 -0.01291 0.05528 -0.03958 10 4XX 0.00049 -0.00257 0.00262 0.00038 -0.00365 11 4YY 0.00001 0.00132 -0.00904 0.00167 -0.00310 12 4ZZ 0.00228 -0.00255 0.00912 -0.00664 0.00880 13 4XY 0.00157 -0.00523 0.00115 0.00734 0.01248 14 4XZ -0.00516 0.00480 -0.00536 -0.00114 0.00524 15 4YZ -0.00861 0.01432 -0.00441 0.00566 0.00046 16 2 C 1S -0.01037 -0.00365 0.00050 0.01360 -0.01252 17 2S 0.02618 0.00431 0.00522 -0.02315 0.02015 18 2PX 0.10998 -0.14503 0.06337 0.09017 -0.23811 19 2PY 0.02154 -0.03638 0.18642 -0.06739 0.08149 20 2PZ -0.10688 0.18801 0.02161 0.07799 -0.17251 21 3S 0.02002 0.05895 -0.02334 -0.08334 0.08084 22 3PX 0.05736 -0.04702 0.02079 0.05463 -0.18782 23 3PY -0.00859 0.02067 0.05338 -0.06722 0.04906 24 3PZ -0.05902 0.07568 0.01161 0.05314 -0.13452 25 4XX -0.00383 -0.00831 0.00787 -0.00385 0.00749 26 4YY -0.00083 0.00356 -0.02057 0.00280 -0.00190 27 4ZZ 0.00238 0.00242 0.00986 0.00602 -0.00592 28 4XY 0.00280 -0.00401 -0.00408 0.00553 -0.00301 29 4XZ -0.00407 0.00049 -0.00399 0.01024 -0.00281 30 4YZ -0.00423 0.00704 -0.00247 0.00197 -0.00243 31 3 C 1S 0.01037 0.00366 0.00053 0.01361 0.01251 32 2S -0.02619 -0.00434 0.00518 -0.02315 -0.02004 33 2PX -0.11013 0.14484 0.06359 0.09004 0.23859 34 2PY 0.02159 -0.03589 -0.18646 0.06731 0.08156 35 2PZ 0.10682 -0.18816 0.02122 0.07796 0.17272 36 3S -0.02003 -0.05893 -0.02354 -0.08346 -0.08131 37 3PX -0.05743 0.04694 0.02085 0.05454 0.18796 38 3PY -0.00861 0.02080 -0.05335 0.06724 0.04933 39 3PZ 0.05900 -0.07573 0.01148 0.05315 0.13486 40 4XX 0.00382 0.00831 0.00789 -0.00384 -0.00748 41 4YY 0.00085 -0.00352 -0.02058 0.00279 0.00191 42 4ZZ -0.00239 -0.00244 0.00985 0.00602 0.00587 43 4XY 0.00280 -0.00401 0.00408 -0.00553 -0.00303 44 4XZ 0.00407 -0.00048 -0.00398 0.01024 0.00271 45 4YZ -0.00423 0.00703 0.00247 -0.00196 -0.00245 46 4 C 1S 0.00544 0.00342 0.00471 -0.00858 -0.00391 47 2S -0.01193 -0.02223 -0.01558 0.00880 0.00853 48 2PX 0.01554 -0.06257 -0.00374 0.26237 0.17185 49 2PY -0.00281 -0.01984 0.21234 -0.01436 0.02459 50 2PZ -0.10134 0.17177 -0.00455 0.10507 0.03347 51 3S -0.04011 0.07958 -0.00304 0.06239 -0.01514 52 3PX -0.02045 -0.00942 0.00179 0.17190 0.11371 53 3PY 0.00514 -0.04788 0.07725 -0.00008 0.04997 54 3PZ -0.02528 0.01161 -0.01289 0.05520 0.03882 55 4XX -0.00049 0.00257 0.00262 0.00038 0.00365 56 4YY 0.00000 -0.00131 -0.00904 0.00166 0.00310 57 4ZZ -0.00229 0.00253 0.00913 -0.00664 -0.00883 58 4XY 0.00157 -0.00523 -0.00116 -0.00734 0.01254 59 4XZ 0.00517 -0.00479 -0.00537 -0.00113 -0.00525 60 4YZ -0.00861 0.01431 0.00443 -0.00567 0.00049 61 5 H 1S 0.07406 -0.11251 0.07611 -0.02597 0.03207 62 2S 0.07402 -0.14746 0.08555 -0.02538 0.04361 63 6 H 1S -0.07412 0.11235 0.07630 -0.02599 -0.03212 64 2S -0.07407 0.14727 0.08581 -0.02537 -0.04365 65 7 C 1S -0.00086 0.00096 -0.00262 -0.01245 -0.00503 66 2S 0.00327 -0.00437 0.00356 0.03465 0.00516 67 2PX -0.09821 -0.05486 0.04936 0.03303 0.07539 68 2PY 0.02711 0.01308 -0.07413 -0.00591 0.01112 69 2PZ -0.01449 -0.03118 0.04916 0.03111 0.10385 70 3S 0.02154 0.02205 0.00549 0.02148 0.04077 71 3PX -0.03558 -0.05126 0.04013 0.04411 0.04896 72 3PY 0.04885 0.03754 -0.01998 -0.00674 -0.03312 73 3PZ -0.03311 -0.00545 0.03427 0.01946 0.06177 74 4XX 0.01400 0.00580 -0.00096 -0.01061 0.00929 75 4YY -0.00595 -0.00206 -0.00285 0.00280 -0.00300 76 4ZZ -0.00714 -0.00355 0.00430 0.00511 -0.00310 77 4XY 0.00347 0.00204 0.00136 -0.00031 -0.00531 78 4XZ -0.00106 0.00051 -0.00320 -0.00978 0.01067 79 4YZ 0.00314 0.00315 0.00356 0.00002 -0.00716 80 8 H 1S -0.02529 -0.00162 0.02689 0.02178 -0.06166 81 2S -0.02060 0.01840 0.02843 0.02312 -0.10890 82 9 C 1S 0.00085 -0.00097 -0.00266 -0.01246 0.00515 83 2S -0.00324 0.00439 0.00364 0.03467 -0.00536 84 2PX 0.09821 0.05482 0.04957 0.03301 -0.07690 85 2PY 0.02699 0.01293 0.07416 0.00592 0.01063 86 2PZ 0.01438 0.03112 0.04922 0.03107 -0.10542 87 3S -0.02149 -0.02201 0.00558 0.02157 -0.04151 88 3PX 0.03558 0.05123 0.04028 0.04412 -0.04991 89 3PY 0.04881 0.03750 0.02007 0.00680 -0.03354 90 3PZ 0.03307 0.00542 0.03432 0.01948 -0.06282 91 4XX -0.01401 -0.00579 -0.00099 -0.01061 -0.00939 92 4YY 0.00595 0.00206 -0.00285 0.00280 0.00302 93 4ZZ 0.00714 0.00354 0.00431 0.00511 0.00320 94 4XY 0.00347 0.00204 -0.00135 0.00031 -0.00524 95 4XZ 0.00107 -0.00050 -0.00320 -0.00978 -0.01071 96 4YZ 0.00314 0.00316 -0.00357 -0.00002 -0.00708 97 10 H 1S 0.02525 0.00154 0.02694 0.02181 0.06190 98 2S 0.02056 -0.01848 0.02845 0.02313 0.10937 99 11 H 1S 0.00977 -0.03329 -0.15609 0.02662 0.01809 100 2S 0.03119 -0.03830 -0.17139 0.03253 0.04981 101 12 H 1S -0.00965 0.03361 -0.15603 0.02666 -0.01802 102 2S -0.03107 0.03867 -0.17134 0.03259 -0.04968 103 13 C 1S 0.00285 -0.00736 0.00611 0.00357 0.00721 104 2S -0.01012 0.01766 -0.01712 -0.00923 -0.01143 105 2PX 0.18996 -0.10573 -0.03118 -0.00759 -0.06197 106 2PY -0.01007 0.01384 0.26544 -0.06590 0.01246 107 2PZ 0.00250 0.19470 0.01961 -0.04403 -0.05390 108 3S -0.00558 0.05678 -0.00436 -0.00814 -0.06440 109 3PX 0.09394 -0.06524 -0.02606 -0.00939 -0.04013 110 3PY 0.00196 0.00309 0.13069 -0.04388 0.02240 111 3PZ 0.01016 0.10446 0.01754 0.00291 -0.01193 112 4XX 0.00515 0.00491 0.00672 -0.00769 -0.01395 113 4YY -0.00083 0.00029 -0.01192 0.00217 0.00385 114 4ZZ -0.00197 -0.00874 0.00827 0.00532 0.01128 115 4XY 0.01179 -0.00619 0.00352 -0.00114 -0.00450 116 4XZ 0.00644 -0.00377 -0.00173 -0.00082 -0.00363 117 4YZ 0.00051 0.01228 -0.00188 0.00164 -0.00131 118 14 H 1S -0.01543 -0.12300 0.05398 0.01781 0.06351 119 2S -0.00978 -0.12908 0.06131 0.04646 0.10813 120 15 H 1S 0.11708 -0.00565 0.04360 -0.04223 -0.08582 121 2S 0.11424 -0.00536 0.04736 -0.04358 -0.10760 122 16 C 1S -0.00285 0.00735 0.00612 0.00358 -0.00734 123 2S 0.01013 -0.01764 -0.01714 -0.00924 0.01170 124 2PX -0.18989 0.10584 -0.03114 -0.00765 0.06149 125 2PY -0.00993 0.01445 -0.26544 0.06591 0.01241 126 2PZ -0.00247 -0.19468 0.01905 -0.04407 0.05413 127 3S 0.00559 -0.05677 -0.00447 -0.00826 0.06525 128 3PX -0.09392 0.06532 -0.02601 -0.00939 0.03993 129 3PY 0.00202 0.00338 -0.13069 0.04384 0.02218 130 3PZ -0.01016 -0.10448 0.01725 0.00287 0.01218 131 4XX -0.00516 -0.00491 0.00670 -0.00770 0.01391 132 4YY 0.00084 -0.00028 -0.01192 0.00217 -0.00383 133 4ZZ 0.00196 0.00872 0.00829 0.00532 -0.01127 134 4XY 0.01180 -0.00618 -0.00351 0.00114 -0.00449 135 4XZ -0.00643 0.00378 -0.00174 -0.00082 0.00359 136 4YZ 0.00051 0.01228 0.00190 -0.00164 -0.00131 137 17 H 1S 0.01538 0.12284 0.05431 0.01785 -0.06349 138 2S 0.00973 0.12889 0.06166 0.04651 -0.10815 139 18 H 1S -0.11708 0.00564 0.04342 -0.04229 0.08561 140 2S -0.11425 0.00534 0.04719 -0.04365 0.10699 141 19 O 1S 0.00890 0.00569 0.00449 -0.00157 0.00466 142 2S -0.01556 -0.00895 -0.00866 0.00131 -0.01290 143 2PX -0.09132 -0.09896 0.06583 0.15493 -0.12866 144 2PY 0.20006 0.09901 0.03151 0.00102 0.00644 145 2PZ -0.24419 -0.16792 0.06259 0.20710 -0.14115 146 3S -0.02650 -0.03402 -0.01698 0.02665 -0.02423 147 3PX -0.06943 -0.07683 0.04564 0.11381 -0.10408 148 3PY 0.13721 0.06475 0.02366 0.01265 0.00467 149 3PZ -0.17011 -0.11509 0.04123 0.14554 -0.11152 150 4XX -0.00450 -0.00291 0.00414 0.00529 0.00148 151 4YY 0.01002 0.00551 0.00143 0.00041 -0.00040 152 4ZZ 0.00128 0.00161 -0.00268 -0.00701 -0.00224 153 4XY -0.00093 -0.00323 0.00142 0.00507 -0.00425 154 4XZ -0.00293 -0.00165 0.00087 -0.00014 0.00227 155 4YZ -0.01015 -0.00659 0.00331 0.00748 -0.00548 156 20 O 1S -0.00892 -0.00570 0.00448 -0.00156 -0.00467 157 2S 0.01559 0.00898 -0.00865 0.00129 0.01289 158 2PX 0.09103 0.09876 0.06605 0.15501 0.12996 159 2PY 0.20006 0.09903 -0.03116 -0.00103 0.00664 160 2PZ 0.24423 0.16785 0.06311 0.20731 0.14313 161 3S 0.02658 0.03408 -0.01694 0.02657 0.02443 162 3PX 0.06924 0.07670 0.04582 0.11386 0.10517 163 3PY 0.13721 0.06477 -0.02342 -0.01265 0.00483 164 3PZ 0.17014 0.11503 0.04158 0.14570 0.11315 165 4XX 0.00449 0.00291 0.00415 0.00530 -0.00148 166 4YY -0.01002 -0.00551 0.00141 0.00041 0.00037 167 4ZZ -0.00128 -0.00161 -0.00268 -0.00701 0.00223 168 4XY -0.00092 -0.00323 -0.00143 -0.00507 -0.00429 169 4XZ 0.00293 0.00165 0.00088 -0.00014 -0.00226 170 4YZ -0.01015 -0.00659 -0.00333 -0.00748 -0.00552 171 21 C 1S 0.00001 0.00001 -0.00443 -0.00593 0.00004 172 2S -0.00002 -0.00002 0.01310 0.01653 -0.00010 173 2PX 0.00006 0.00004 -0.02840 -0.06390 -0.00031 174 2PY -0.04419 -0.03015 -0.00002 0.00003 -0.00287 175 2PZ 0.00005 0.00007 -0.07568 -0.07324 -0.00030 176 3S -0.00002 -0.00001 0.00837 0.02357 -0.00020 177 3PX 0.00001 0.00001 -0.00189 -0.01899 0.00007 178 3PY 0.01934 0.00910 0.00003 0.00001 -0.00954 179 3PZ 0.00002 0.00002 -0.01615 0.03453 0.00008 180 4XX -0.00001 -0.00001 0.00877 0.01599 0.00008 181 4YY 0.00000 0.00000 -0.00047 0.00110 0.00001 182 4ZZ 0.00001 0.00001 -0.00854 -0.01900 -0.00008 183 4XY 0.00143 0.00356 0.00000 0.00000 0.00820 184 4XZ 0.00000 0.00000 0.00091 0.00231 0.00002 185 4YZ 0.01813 0.01265 0.00002 0.00001 0.00981 186 22 H 1S -0.00007 -0.00006 0.04746 0.08730 0.00040 187 2S -0.00007 -0.00006 0.05019 0.10106 0.00069 188 23 H 1S 0.00004 0.00005 -0.05415 -0.09022 -0.00043 189 2S 0.00005 0.00006 -0.06181 -0.16563 -0.00054 41 42 43 44 45 O V V V V Eigenvalues -- -0.18686 0.00591 0.01910 0.07806 0.10110 1 1 C 1S -0.00443 -0.00398 -0.00286 0.02689 -0.00903 2 2S 0.00597 0.00444 0.00410 -0.05882 0.01099 3 2PX -0.17657 -0.13532 0.27016 0.03458 -0.04049 4 2PY 0.02483 0.02814 0.00014 0.02258 0.00656 5 2PZ -0.09827 -0.05661 0.14811 -0.05396 0.00363 6 3S 0.01067 0.05945 0.01138 -0.26627 0.09282 7 3PX -0.15414 -0.18971 0.36354 0.09818 -0.05706 8 3PY 0.01967 0.01168 -0.05725 0.06461 -0.00545 9 3PZ -0.09095 -0.08958 0.19707 -0.12526 -0.00107 10 4XX 0.00125 0.00930 -0.00024 0.00465 -0.00370 11 4YY 0.00055 0.00410 -0.00146 -0.00571 0.00208 12 4ZZ -0.00461 -0.01461 0.00059 0.00459 -0.00361 13 4XY -0.00742 -0.01644 -0.01467 0.00572 -0.00324 14 4XZ -0.00228 -0.00658 0.00124 -0.00281 -0.00102 15 4YZ -0.00244 -0.00152 -0.00737 -0.00876 0.00223 16 2 C 1S -0.00342 0.03169 0.00818 0.02719 0.00342 17 2S 0.01732 -0.05172 -0.03426 -0.04909 -0.00935 18 2PX 0.06733 0.26814 0.00755 -0.03297 -0.01432 19 2PY -0.01062 -0.10111 -0.01565 0.09801 -0.02463 20 2PZ 0.02894 0.20411 -0.00822 -0.02052 0.02529 21 3S -0.04156 -0.26033 0.04478 -0.34770 -0.01671 22 3PX 0.02605 0.36670 0.05781 -0.03414 0.05832 23 3PY -0.03301 -0.12830 -0.01227 0.18373 -0.12791 24 3PZ 0.04997 0.25644 -0.03362 -0.05663 0.09971 25 4XX 0.00084 0.00903 -0.00218 -0.00056 -0.00669 26 4YY 0.00182 0.00177 -0.00282 0.01020 0.00340 27 4ZZ -0.00541 -0.00055 0.00975 -0.00432 0.00327 28 4XY 0.00105 -0.00656 -0.00026 0.00489 -0.00363 29 4XZ -0.01261 0.00183 0.02334 0.00573 0.00030 30 4YZ 0.00234 -0.00341 -0.00160 0.00386 -0.00826 31 3 C 1S -0.00354 0.03164 -0.00847 0.02718 0.00344 32 2S 0.01752 -0.05142 0.03471 -0.04907 -0.00936 33 2PX 0.06536 0.26786 -0.00996 -0.03291 -0.01448 34 2PY 0.00994 0.10091 -0.01659 -0.09796 0.02442 35 2PZ 0.02750 0.20405 0.00640 -0.02054 0.02520 36 3S -0.04091 -0.26099 -0.04233 -0.34765 -0.01725 37 3PX 0.02438 0.36607 -0.06128 -0.03409 0.05820 38 3PY 0.03265 0.12818 -0.01358 -0.18351 0.12740 39 3PZ 0.04877 0.25660 0.03107 -0.05666 0.09944 40 4XX 0.00090 0.00903 0.00208 -0.00055 -0.00671 41 4YY 0.00181 0.00181 0.00282 0.01021 0.00341 42 4ZZ -0.00547 -0.00063 -0.00975 -0.00432 0.00329 43 4XY -0.00102 0.00656 -0.00031 -0.00489 0.00362 44 4XZ -0.01264 0.00164 -0.02337 0.00573 0.00030 45 4YZ -0.00232 0.00339 -0.00163 -0.00385 0.00825 46 4 C 1S -0.00440 -0.00396 0.00290 0.02690 -0.00907 47 2S 0.00589 0.00442 -0.00413 -0.05884 0.01107 48 2PX -0.17810 -0.13746 -0.26898 0.03455 -0.04040 49 2PY -0.02507 -0.02819 0.00033 -0.02256 -0.00659 50 2PZ -0.09862 -0.05781 -0.14763 -0.05396 0.00361 51 3S 0.01087 0.05951 -0.01195 -0.26621 0.09309 52 3PX -0.15517 -0.19252 -0.36177 0.09820 -0.05697 53 3PY -0.02015 -0.01220 -0.05720 -0.06463 0.00568 54 3PZ -0.09139 -0.09113 -0.19628 -0.12535 -0.00091 55 4XX 0.00122 0.00929 0.00016 0.00465 -0.00370 56 4YY 0.00053 0.00412 0.00142 -0.00571 0.00207 57 4ZZ -0.00453 -0.01460 -0.00045 0.00459 -0.00360 58 4XY 0.00731 0.01632 -0.01482 -0.00572 0.00324 59 4XZ -0.00223 -0.00658 -0.00119 -0.00282 -0.00102 60 4YZ 0.00243 0.00146 -0.00738 0.00875 -0.00222 61 5 H 1S -0.00834 -0.02307 -0.00727 0.03406 -0.01412 62 2S -0.00976 -0.07817 -0.03699 0.43272 -0.12304 63 6 H 1S -0.00808 -0.02301 0.00748 0.03406 -0.01412 64 2S -0.00936 -0.07787 0.03778 0.43276 -0.12330 65 7 C 1S 0.01221 -0.01446 -0.03995 0.03112 0.02097 66 2S -0.01997 0.03469 0.08205 -0.05407 -0.06574 67 2PX -0.18880 0.16566 0.21502 -0.05763 0.10909 68 2PY 0.06414 -0.02713 -0.04925 0.08743 -0.01183 69 2PZ -0.20206 0.13258 0.22150 0.06933 -0.13918 70 3S -0.08795 0.04169 0.23598 -0.47675 -0.06649 71 3PX -0.13281 0.19902 0.33294 -0.10260 0.33054 72 3PY 0.05824 -0.01625 -0.16168 0.22422 0.04320 73 3PZ -0.14451 0.16185 0.19253 0.13848 -0.28270 74 4XX -0.01180 -0.00662 0.00024 0.00381 0.01402 75 4YY 0.00094 0.00153 -0.00367 0.00042 -0.01368 76 4ZZ 0.01267 -0.00289 -0.00830 0.00126 -0.00267 77 4XY -0.00938 0.01375 -0.01067 -0.00465 0.01552 78 4XZ -0.00352 -0.01241 0.00156 0.00042 -0.01170 79 4YZ -0.01072 0.01610 -0.00984 0.00223 -0.01754 80 8 H 1S 0.01970 0.04331 -0.05331 0.01146 -0.05496 81 2S 0.04777 0.11488 -0.26540 0.58167 -0.36677 82 9 C 1S 0.01224 -0.01415 0.04014 0.03106 0.02114 83 2S -0.02010 0.03402 -0.08246 -0.05389 -0.06610 84 2PX -0.18823 0.16358 -0.21649 -0.05754 0.10928 85 2PY -0.06411 0.02654 -0.04950 -0.08739 0.01162 86 2PZ -0.20115 0.13040 -0.22248 0.06939 -0.13928 87 3S -0.08778 0.04004 -0.23695 -0.47671 -0.06775 88 3PX -0.13251 0.19610 -0.33480 -0.10208 0.33039 89 3PY -0.05803 0.01472 -0.16184 -0.22365 -0.04397 90 3PZ -0.14381 0.16021 -0.19376 0.13843 -0.28225 91 4XX -0.01172 -0.00663 -0.00017 0.00380 0.01405 92 4YY 0.00091 0.00158 0.00368 0.00043 -0.01369 93 4ZZ 0.01266 -0.00283 0.00831 0.00125 -0.00264 94 4XY 0.00942 -0.01385 -0.01054 0.00466 -0.01551 95 4XZ -0.00343 -0.01244 -0.00145 0.00043 -0.01173 96 4YZ 0.01078 -0.01619 -0.00971 -0.00223 0.01753 97 10 H 1S 0.01925 0.04379 0.05309 0.01139 -0.05482 98 2S 0.04700 0.11734 0.26477 0.58092 -0.36492 99 11 H 1S 0.00881 0.00671 0.01176 0.03538 0.01044 100 2S 0.01157 0.06065 0.03610 0.48619 -0.05979 101 12 H 1S 0.00895 0.00658 -0.01178 0.03538 0.01040 102 2S 0.01200 0.06026 -0.03646 0.48642 -0.06058 103 13 C 1S -0.01527 -0.00550 -0.01857 0.05071 0.04036 104 2S 0.03417 0.01334 0.03519 -0.06973 -0.05997 105 2PX -0.05695 -0.00455 -0.04609 -0.03313 -0.15241 106 2PY 0.00306 -0.03273 0.03379 -0.06027 -0.03646 107 2PZ 0.02552 0.03895 0.04687 0.11938 -0.04792 108 3S 0.10938 0.02141 0.17717 -0.71562 -0.59436 109 3PX -0.02199 -0.02608 -0.02184 -0.08721 -0.44678 110 3PY 0.02785 -0.02332 0.08194 -0.17720 -0.19612 111 3PZ 0.02890 0.06371 0.06224 0.30534 -0.14410 112 4XX -0.00550 -0.01795 -0.00201 0.00477 0.01319 113 4YY 0.00339 0.00589 0.00049 -0.00145 -0.00288 114 4ZZ 0.00198 0.01138 -0.00182 0.00822 -0.00116 115 4XY -0.00049 -0.00026 -0.00225 0.00299 0.00991 116 4XZ -0.00336 0.00071 -0.00245 0.00174 0.00969 117 4YZ 0.00107 0.00633 0.00211 -0.01041 0.00650 118 14 H 1S 0.00556 0.02345 -0.00966 0.04243 -0.03101 119 2S -0.00205 0.14445 -0.04749 0.76293 0.02143 120 15 H 1S -0.02771 -0.05355 -0.01279 0.01042 0.07433 121 2S -0.08148 -0.16335 -0.11621 0.30525 0.93790 122 16 C 1S -0.01520 -0.00535 0.01861 0.05073 0.04029 123 2S 0.03406 0.01305 -0.03529 -0.06974 -0.05990 124 2PX -0.05737 -0.00417 0.04606 -0.03313 -0.15243 125 2PY -0.00318 0.03297 0.03352 0.06027 0.03630 126 2PZ 0.02508 0.03856 -0.04724 0.11947 -0.04802 127 3S 0.10865 0.01993 -0.17737 -0.71604 -0.59310 128 3PX -0.02221 -0.02585 0.02198 -0.08717 -0.44667 129 3PY -0.02808 0.02388 0.08173 0.17707 0.19598 130 3PZ 0.02878 0.06323 -0.06289 0.30553 -0.14427 131 4XX -0.00562 -0.01795 0.00218 0.00479 0.01317 132 4YY 0.00342 0.00589 -0.00055 -0.00146 -0.00288 133 4ZZ 0.00208 0.01140 0.00171 0.00822 -0.00115 134 4XY 0.00052 0.00023 -0.00225 -0.00299 -0.00991 135 4XZ -0.00339 0.00073 0.00244 0.00174 0.00968 136 4YZ -0.00107 -0.00631 0.00217 0.01041 -0.00650 137 17 H 1S 0.00608 0.02357 0.00942 0.04242 -0.03096 138 2S -0.00113 0.14491 0.04600 0.76316 0.02073 139 18 H 1S -0.02838 -0.05349 0.01329 0.01045 0.07423 140 2S -0.08233 -0.16256 0.11785 0.30537 0.93722 141 19 O 1S -0.00141 -0.00277 0.00235 -0.00269 -0.03518 142 2S -0.00275 0.00534 -0.00576 -0.01221 0.06035 143 2PX 0.14476 -0.02845 -0.07243 -0.00314 0.14891 144 2PY -0.03031 0.00365 -0.01213 -0.00213 0.05952 145 2PZ 0.22344 -0.09566 -0.05619 0.00238 -0.07722 146 3S 0.02321 0.02555 0.00064 0.06659 0.39535 147 3PX 0.12373 -0.02424 -0.08237 0.01573 0.22201 148 3PY -0.02548 0.00563 0.01122 -0.03113 0.11592 149 3PZ 0.18727 -0.10161 -0.07864 0.00384 -0.12370 150 4XX -0.00185 0.00332 0.01077 -0.00811 -0.01125 151 4YY -0.00393 -0.00054 0.00071 -0.00583 -0.00622 152 4ZZ 0.00011 -0.00422 -0.00839 -0.00724 -0.00869 153 4XY 0.00533 0.00100 -0.00168 0.00283 0.00082 154 4XZ 0.00120 0.00172 -0.00164 0.00303 -0.00100 155 4YZ 0.00387 0.00189 -0.00109 -0.00212 -0.00161 156 20 O 1S -0.00136 -0.00279 -0.00232 -0.00265 -0.03534 157 2S -0.00285 0.00540 0.00571 -0.01230 0.06062 158 2PX 0.14373 -0.02771 0.07257 -0.00317 0.14890 159 2PY 0.03019 -0.00370 -0.01211 0.00220 -0.05980 160 2PZ 0.22233 -0.09502 0.05692 0.00234 -0.07713 161 3S 0.02289 0.02550 -0.00092 0.06632 0.39697 162 3PX 0.12285 -0.02345 0.08245 0.01573 0.22188 163 3PY 0.02541 -0.00547 0.01125 0.03117 -0.11633 164 3PZ 0.18640 -0.10079 0.07945 0.00376 -0.12351 165 4XX -0.00183 0.00322 -0.01080 -0.00810 -0.01132 166 4YY -0.00393 -0.00054 -0.00070 -0.00584 -0.00623 167 4ZZ 0.00009 -0.00414 0.00842 -0.00723 -0.00875 168 4XY -0.00529 -0.00102 -0.00167 -0.00284 -0.00081 169 4XZ 0.00123 0.00173 0.00163 0.00302 -0.00097 170 4YZ -0.00383 -0.00190 -0.00108 0.00212 0.00160 171 21 C 1S 0.01017 0.00524 -0.00002 0.02922 0.00267 172 2S -0.02661 -0.00929 0.00004 -0.05145 0.00158 173 2PX -0.06810 0.00755 -0.00005 0.00685 -0.00233 174 2PY 0.00002 -0.00010 -0.02395 0.00011 -0.00043 175 2PZ -0.06137 -0.03509 0.00017 -0.03677 0.01008 176 3S -0.05440 -0.06887 0.00034 -0.36677 -0.04069 177 3PX 0.02085 0.05503 -0.00031 0.01923 0.02551 178 3PY 0.00004 -0.00002 -0.00619 0.00025 -0.00101 179 3PZ 0.01881 -0.06218 0.00028 -0.12746 0.00935 180 4XX 0.01765 0.00237 -0.00001 0.00515 0.00548 181 4YY 0.00309 -0.00354 0.00001 0.00199 -0.01006 182 4ZZ -0.01926 0.00339 -0.00001 0.00305 0.00350 183 4XY -0.00003 0.00004 0.00928 -0.00001 0.00003 184 4XZ 0.00490 0.00246 -0.00001 -0.00124 -0.00208 185 4YZ -0.00003 0.00003 0.00601 0.00000 -0.00002 186 22 H 1S 0.08802 0.00330 -0.00003 0.01500 0.03175 187 2S 0.15897 0.04565 -0.00030 0.16780 0.08857 188 23 H 1S -0.09326 0.01462 -0.00005 0.01066 0.01909 189 2S -0.11520 0.11899 -0.00054 0.33502 0.02297 46 47 48 49 50 V V V V V Eigenvalues -- 0.10697 0.11331 0.12969 0.13653 0.14142 1 1 C 1S -0.01623 0.03673 0.00225 -0.01908 0.01372 2 2S 0.03360 -0.05956 -0.02815 0.00435 -0.02939 3 2PX 0.06697 0.10184 -0.10756 0.00521 -0.20172 4 2PY 0.00871 0.07373 -0.05257 -0.06485 0.00830 5 2PZ 0.02448 -0.09855 0.00781 0.09600 -0.10408 6 3S 0.18099 -0.69148 0.22784 0.41467 -0.11391 7 3PX 0.10930 0.12246 -0.19702 -0.04757 -0.29505 8 3PY -0.07038 0.28267 0.08658 -0.09549 -0.05225 9 3PZ 0.09033 -0.20511 -0.00646 0.18623 -0.27474 10 4XX -0.00258 0.00748 -0.00316 0.00337 0.00695 11 4YY -0.00576 -0.00333 0.01051 -0.00357 0.00218 12 4ZZ 0.00580 -0.00015 -0.00775 -0.00590 -0.00593 13 4XY -0.00161 0.00187 0.00205 -0.00301 0.00637 14 4XZ 0.00045 -0.00187 -0.00051 0.00518 -0.00491 15 4YZ -0.00223 -0.00462 0.00173 0.01210 0.00574 16 2 C 1S 0.00149 -0.00361 -0.01943 -0.03277 0.03058 17 2S 0.00523 0.00105 0.02566 0.04556 -0.04954 18 2PX -0.08020 0.04425 0.04865 -0.04490 0.18806 19 2PY 0.07217 0.03215 -0.17725 -0.08191 -0.00089 20 2PZ -0.06617 0.00226 0.05239 -0.02479 0.14912 21 3S -0.10523 0.08316 0.39203 0.47643 -0.47054 22 3PX -0.04415 0.03007 0.01545 -0.09614 0.33429 23 3PY 0.14903 0.07672 -0.54750 -0.28686 0.04122 24 3PZ -0.19682 0.15045 0.14194 -0.13690 0.15742 25 4XX -0.00647 -0.00456 0.00046 -0.00025 0.01773 26 4YY 0.00220 0.00607 -0.00273 -0.01079 -0.00435 27 4ZZ 0.00396 -0.00187 -0.00127 0.00311 -0.00485 28 4XY 0.00281 -0.00203 -0.00750 0.00204 -0.01153 29 4XZ 0.00317 0.00377 -0.00420 -0.00013 0.00115 30 4YZ 0.00502 0.00346 -0.00726 -0.00069 -0.00366 31 3 C 1S -0.00148 -0.00359 0.01947 -0.03267 -0.03059 32 2S -0.00522 0.00100 -0.02573 0.04542 0.04955 33 2PX 0.08015 0.04447 -0.04864 -0.04446 -0.18826 34 2PY 0.07242 -0.03202 -0.17739 0.08171 -0.00082 35 2PZ 0.06636 0.00243 -0.05249 -0.02441 -0.14924 36 3S 0.10519 0.08322 -0.39271 0.47470 0.47051 37 3PX 0.04433 0.03025 -0.01523 -0.09533 -0.33447 38 3PY 0.14973 -0.07665 -0.54796 0.28625 0.04136 39 3PZ 0.19706 0.15089 -0.14222 -0.13655 -0.15783 40 4XX 0.00647 -0.00455 -0.00045 -0.00020 -0.01775 41 4YY -0.00222 0.00606 0.00275 -0.01080 0.00432 42 4ZZ -0.00394 -0.00188 0.00126 0.00309 0.00488 43 4XY 0.00282 0.00203 -0.00750 -0.00201 -0.01153 44 4XZ -0.00318 0.00377 0.00419 -0.00012 -0.00117 45 4YZ 0.00505 -0.00344 -0.00726 0.00068 -0.00365 46 4 C 1S 0.01610 0.03676 -0.00223 -0.01905 -0.01381 47 2S -0.03339 -0.05962 0.02814 0.00431 0.02948 48 2PX -0.06734 0.10167 0.10758 0.00475 0.20185 49 2PY 0.00885 -0.07365 -0.05257 0.06473 0.00859 50 2PZ -0.02422 -0.09866 -0.00790 0.09570 0.10418 51 3S -0.17911 -0.69201 -0.22802 0.41413 0.11558 52 3PX -0.10985 0.12224 0.19715 -0.04816 0.29512 53 3PY -0.06978 -0.28264 0.08669 0.09566 -0.05158 54 3PZ -0.08982 -0.20537 0.00633 0.18548 0.27500 55 4XX 0.00256 0.00749 0.00315 0.00339 -0.00696 56 4YY 0.00578 -0.00332 -0.01050 -0.00357 -0.00218 57 4ZZ -0.00582 -0.00016 0.00777 -0.00591 0.00591 58 4XY -0.00159 -0.00188 0.00205 0.00300 0.00637 59 4XZ -0.00045 -0.00187 0.00051 0.00517 0.00495 60 4YZ -0.00225 0.00461 0.00174 -0.01211 0.00572 61 5 H 1S 0.00342 0.01069 -0.00160 -0.05629 0.01014 62 2S -0.11112 0.78423 -0.20037 -0.53888 0.12334 63 6 H 1S -0.00352 0.01067 0.00166 -0.05626 -0.01031 64 2S 0.10873 0.78444 0.20080 -0.53830 -0.12483 65 7 C 1S 0.05966 -0.01136 -0.04209 0.02096 -0.01252 66 2S -0.12839 0.00033 0.05989 -0.05258 0.02371 67 2PX 0.05220 0.07401 0.15014 -0.00334 0.18616 68 2PY 0.11653 -0.05180 0.01515 0.04360 -0.02101 69 2PZ -0.03875 -0.07511 -0.07319 0.03046 0.21317 70 3S -0.46468 0.32823 0.66910 -0.28825 0.07863 71 3PX -0.02579 0.09417 0.40794 -0.06395 0.25572 72 3PY 0.38595 -0.17900 0.06688 0.14734 0.11441 73 3PZ 0.16998 -0.14832 -0.35538 0.05536 0.41733 74 4XX 0.01065 0.00214 -0.00751 0.00120 -0.00292 75 4YY -0.00110 -0.00313 -0.01281 -0.00335 0.00097 76 4ZZ 0.00365 0.00080 0.00282 0.00443 -0.00449 77 4XY -0.00505 0.00654 -0.00795 -0.00420 -0.00667 78 4XZ -0.00753 -0.00232 -0.00182 -0.00047 -0.00676 79 4YZ -0.00084 -0.00420 0.00697 0.00182 -0.00655 80 8 H 1S 0.05135 -0.01487 0.01760 0.01405 0.00576 81 2S 0.70581 -0.44497 -0.60499 0.33486 0.28367 82 9 C 1S -0.05961 -0.01146 0.04208 0.02100 0.01261 83 2S 0.12829 0.00054 -0.05985 -0.05260 -0.02392 84 2PX -0.05206 0.07386 -0.15029 -0.00297 -0.18674 85 2PY 0.11643 0.05210 0.01517 -0.04358 -0.02124 86 2PZ 0.03854 -0.07496 0.07334 0.03112 -0.21281 87 3S 0.46397 0.32911 -0.66885 -0.28912 -0.07989 88 3PX 0.02649 0.09390 -0.40811 -0.06365 -0.25725 89 3PY 0.38554 0.17968 0.06696 -0.14782 0.11417 90 3PZ -0.17032 -0.14859 0.35579 0.05716 -0.41627 91 4XX -0.01062 0.00211 0.00752 0.00121 0.00293 92 4YY 0.00107 -0.00313 0.01281 -0.00333 -0.00094 93 4ZZ -0.00367 0.00079 -0.00283 0.00441 0.00449 94 4XY -0.00509 -0.00655 -0.00794 0.00422 -0.00661 95 4XZ 0.00748 -0.00231 0.00183 -0.00049 0.00677 96 4YZ -0.00081 0.00420 0.00696 -0.00180 -0.00660 97 10 H 1S -0.05138 -0.01496 -0.01759 0.01406 -0.00542 98 2S -0.70594 -0.44607 0.60497 0.33678 -0.28131 99 11 H 1S -0.01115 0.01843 0.02400 -0.03548 0.03694 100 2S -0.21003 0.13061 0.80289 -0.62150 -0.25969 101 12 H 1S 0.01109 0.01846 -0.02395 -0.03541 -0.03706 102 2S 0.20902 0.13081 -0.80196 -0.62308 0.25920 103 13 C 1S -0.02918 -0.01234 0.01927 0.00461 -0.04708 104 2S 0.02898 -0.00142 -0.00082 0.00183 0.04160 105 2PX 0.00046 0.05178 -0.01857 0.00730 0.01697 106 2PY 0.04781 0.03264 -0.06464 -0.01576 -0.03753 107 2PZ -0.04356 -0.09437 0.05331 0.03703 -0.10342 108 3S 0.51452 0.33867 -0.53728 -0.16107 0.85694 109 3PX 0.06196 0.08195 -0.01407 0.01689 0.07101 110 3PY 0.05642 0.11577 0.00350 -0.11363 -0.26731 111 3PZ -0.11934 -0.24234 0.10688 0.13037 -0.33071 112 4XX -0.01048 -0.00091 0.00649 0.00237 0.00925 113 4YY 0.00013 -0.00333 -0.00411 0.00026 -0.01041 114 4ZZ 0.00395 -0.00042 0.00085 -0.00203 -0.00918 115 4XY -0.00024 0.00035 0.00055 -0.00614 -0.00035 116 4XZ -0.00291 -0.00664 -0.00063 0.00325 0.00025 117 4YZ 0.00076 0.00270 -0.00180 0.00232 -0.00641 118 14 H 1S 0.01965 -0.01369 0.00120 -0.00355 -0.02971 119 2S -0.28630 -0.42268 0.31916 0.19978 -0.61179 120 15 H 1S -0.04177 -0.00870 0.01946 0.00226 0.03890 121 2S -0.27740 -0.13732 0.20500 -0.00747 -0.03459 122 16 C 1S 0.02926 -0.01229 -0.01927 0.00446 0.04704 123 2S -0.02907 -0.00149 0.00082 0.00195 -0.04151 124 2PX -0.00091 0.05178 0.01842 0.00737 -0.01752 125 2PY 0.04792 -0.03251 -0.06463 0.01578 -0.03753 126 2PZ 0.04362 -0.09435 -0.05345 0.03669 0.10281 127 3S -0.51604 0.33782 0.53714 -0.15818 -0.85679 128 3PX -0.06319 0.08176 0.01373 0.01715 -0.07225 129 3PY 0.05696 -0.11548 0.00346 0.11428 -0.26748 130 3PZ 0.11937 -0.24227 -0.10722 0.12935 0.32929 131 4XX 0.01050 -0.00089 -0.00649 0.00238 -0.00923 132 4YY -0.00013 -0.00333 0.00411 0.00024 0.01043 133 4ZZ -0.00395 -0.00043 -0.00086 -0.00206 0.00914 134 4XY -0.00025 -0.00034 0.00053 0.00614 -0.00036 135 4XZ 0.00295 -0.00663 0.00062 0.00326 -0.00022 136 4YZ 0.00074 -0.00270 -0.00180 -0.00231 -0.00643 137 17 H 1S -0.01972 -0.01373 -0.00122 -0.00363 0.02951 138 2S 0.28669 -0.42225 -0.31954 0.19771 0.60925 139 18 H 1S 0.04196 -0.00861 -0.01943 0.00235 -0.03870 140 2S 0.27964 -0.13669 -0.20433 -0.00783 0.03720 141 19 O 1S -0.06470 0.00050 -0.04404 -0.00373 -0.00134 142 2S 0.10611 -0.00349 0.05083 -0.01053 -0.00179 143 2PX -0.02671 0.03805 -0.08544 -0.02024 -0.05951 144 2PY 0.11855 0.00690 0.04325 -0.00947 0.01523 145 2PZ 0.06115 0.01083 0.06026 -0.00674 -0.07913 146 3S 0.67947 -0.01904 0.59318 0.06555 0.01784 147 3PX -0.08017 0.01235 -0.08352 -0.06214 -0.06589 148 3PY 0.19603 -0.00120 0.16030 -0.02373 0.00233 149 3PZ 0.09328 0.05972 0.08939 -0.02029 -0.10272 150 4XX -0.03115 -0.00437 -0.01702 -0.00918 0.00573 151 4YY -0.00538 -0.00137 -0.01318 -0.00745 -0.00236 152 4ZZ -0.02320 -0.00062 -0.02015 -0.00535 -0.00950 153 4XY -0.00152 -0.00284 0.00348 0.00568 -0.00111 154 4XZ 0.01005 0.00781 0.00479 0.01006 0.00482 155 4YZ 0.00260 -0.00067 -0.00059 0.00049 -0.00112 156 20 O 1S 0.06459 0.00066 0.04408 -0.00370 0.00140 157 2S -0.10590 -0.00372 -0.05087 -0.01056 0.00165 158 2PX 0.02696 0.03816 0.08530 -0.02031 0.05909 159 2PY 0.11838 -0.00665 0.04331 0.00946 0.01531 160 2PZ -0.06137 0.01066 -0.06018 -0.00698 0.07935 161 3S -0.67816 -0.02072 -0.59364 0.06511 -0.01864 162 3PX 0.08065 0.01260 0.08331 -0.06227 0.06494 163 3PY 0.19564 0.00167 0.16040 0.02386 0.00259 164 3PZ -0.09369 0.05949 -0.08927 -0.02065 0.10307 165 4XX 0.03113 -0.00430 0.01704 -0.00915 -0.00575 166 4YY 0.00537 -0.00136 0.01319 -0.00745 0.00237 167 4ZZ 0.02317 -0.00056 0.02017 -0.00535 0.00951 168 4XY -0.00152 0.00284 0.00349 -0.00568 -0.00113 169 4XZ -0.01007 0.00779 -0.00479 0.01006 -0.00478 170 4YZ 0.00260 0.00068 -0.00059 -0.00049 -0.00113 171 21 C 1S -0.00004 0.06116 -0.00005 0.08782 0.00017 172 2S 0.00006 -0.08461 0.00008 -0.15531 -0.00030 173 2PX -0.00016 0.11760 -0.00012 0.25005 0.00045 174 2PY 0.35024 0.00048 0.27910 0.00008 0.02826 175 2PZ 0.00034 -0.20051 0.00014 -0.00576 0.00006 176 3S 0.00082 -1.04891 0.00084 -1.29793 -0.00247 177 3PX -0.00033 0.28524 -0.00032 0.64993 0.00109 178 3PY 0.83197 0.00116 0.61841 0.00024 0.00730 179 3PZ 0.00087 -0.52524 0.00027 -0.02565 0.00020 180 4XX 0.00000 0.00595 -0.00001 0.00980 0.00001 181 4YY -0.00002 -0.00074 0.00000 -0.00008 0.00001 182 4ZZ 0.00000 0.00884 0.00000 0.00869 0.00001 183 4XY -0.02334 -0.00003 -0.01176 -0.00001 0.00273 184 4XZ -0.00002 0.00706 -0.00001 0.00658 0.00001 185 4YZ 0.01650 0.00002 0.01111 -0.00001 0.00883 186 22 H 1S 0.00000 0.04420 -0.00005 0.06471 0.00008 187 2S -0.00044 0.61457 -0.00074 1.44882 0.00266 188 23 H 1S -0.00002 0.04784 -0.00004 0.05233 0.00005 189 2S -0.00108 1.08685 -0.00050 0.50252 0.00068 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17115 0.17747 0.18606 1 1 C 1S 0.01312 0.01667 0.05172 0.00922 -0.02700 2 2S -0.01266 -0.02712 -0.07404 -0.05193 0.02308 3 2PX -0.01458 -0.01527 0.03875 -0.01967 0.03707 4 2PY 0.02647 0.03867 0.06017 0.00282 -0.05873 5 2PZ 0.01375 -0.00081 -0.09043 0.05603 0.04584 6 3S -0.23159 -0.28287 -0.98554 -0.06074 0.43066 7 3PX 0.00242 -0.03093 0.16757 -0.07067 0.01265 8 3PY 0.15320 0.18996 0.02686 0.03005 -0.12415 9 3PZ 0.01277 -0.01089 -0.38674 0.12301 0.06342 10 4XX -0.00024 0.00270 0.00222 0.00544 0.00182 11 4YY -0.00130 -0.00181 0.00012 -0.00692 0.00044 12 4ZZ 0.00413 -0.00060 0.00304 -0.00483 -0.01050 13 4XY 0.00196 -0.00874 -0.00116 -0.00307 0.00414 14 4XZ -0.00622 -0.00216 -0.00125 0.00144 0.00566 15 4YZ 0.00480 0.00658 0.00154 0.00383 0.01011 16 2 C 1S -0.04513 -0.05847 0.02854 -0.01731 0.03750 17 2S 0.06974 0.06895 -0.02215 0.00510 -0.03989 18 2PX -0.03298 0.07509 0.02971 0.03623 -0.09659 19 2PY -0.03753 -0.07830 0.14599 -0.00955 -0.02417 20 2PZ -0.03454 -0.00056 0.06727 -0.00618 0.03771 21 3S 0.65918 1.02660 -0.65471 0.37478 -0.68214 22 3PX -0.13752 0.22392 -0.02212 0.08403 -0.33937 23 3PY -0.22588 -0.29877 0.38264 0.04195 -0.17130 24 3PZ -0.09620 -0.05403 0.30911 0.04647 0.11947 25 4XX -0.00071 -0.00302 0.00108 0.00552 0.00511 26 4YY 0.00118 -0.00442 0.00835 -0.00334 -0.00751 27 4ZZ -0.00890 -0.00401 -0.00301 -0.00637 0.00997 28 4XY 0.00614 -0.00341 0.00653 0.00455 0.00421 29 4XZ 0.00174 0.00347 0.00369 0.00433 -0.00187 30 4YZ 0.00434 -0.00152 -0.00846 -0.00226 -0.00145 31 3 C 1S -0.04523 -0.05848 -0.02850 -0.01731 0.03747 32 2S 0.06991 0.06894 0.02207 0.00512 -0.03982 33 2PX -0.03365 0.07518 -0.02983 0.03617 -0.09667 34 2PY 0.03742 0.07847 0.14595 0.00969 0.02415 35 2PZ -0.03505 -0.00048 -0.06724 -0.00615 0.03764 36 3S 0.66052 1.02693 0.65391 0.37491 -0.68188 37 3PX -0.13883 0.22420 0.02185 0.08354 -0.33951 38 3PY 0.22576 0.29925 0.38260 -0.04162 0.17152 39 3PZ -0.09673 -0.05408 -0.30900 0.04652 0.11932 40 4XX -0.00077 -0.00300 -0.00108 0.00552 0.00511 41 4YY 0.00119 -0.00443 -0.00833 -0.00335 -0.00751 42 4ZZ -0.00889 -0.00401 0.00300 -0.00636 0.00997 43 4XY -0.00619 0.00343 0.00653 -0.00456 -0.00420 44 4XZ 0.00173 0.00347 -0.00369 0.00432 -0.00187 45 4YZ -0.00436 0.00152 -0.00846 0.00225 0.00145 46 4 C 1S 0.01307 0.01664 -0.05172 0.00922 -0.02700 47 2S -0.01255 -0.02708 0.07404 -0.05188 0.02306 48 2PX -0.01389 -0.01539 -0.03876 -0.01959 0.03708 49 2PY -0.02646 -0.03862 0.06015 -0.00277 0.05871 50 2PZ 0.01405 -0.00079 0.09041 0.05611 0.04585 51 3S -0.23119 -0.28222 0.98569 -0.06069 0.43102 52 3PX 0.00346 -0.03113 -0.16749 -0.07057 0.01280 53 3PY -0.15340 -0.18987 0.02685 -0.03002 0.12393 54 3PZ 0.01355 -0.01074 0.38664 0.12333 0.06327 55 4XX -0.00027 0.00269 -0.00222 0.00544 0.00182 56 4YY -0.00131 -0.00180 -0.00012 -0.00691 0.00044 57 4ZZ 0.00416 -0.00060 -0.00303 -0.00483 -0.01050 58 4XY -0.00194 0.00874 -0.00117 0.00307 -0.00414 59 4XZ -0.00621 -0.00216 0.00125 0.00144 0.00566 60 4YZ -0.00479 -0.00658 0.00155 -0.00383 -0.01010 61 5 H 1S 0.01343 -0.01264 0.02312 -0.01690 -0.06914 62 2S 0.14535 0.20830 0.87434 -0.11427 -0.43006 63 6 H 1S 0.01340 -0.01265 -0.02308 -0.01692 -0.06914 64 2S 0.14506 0.20767 -0.87430 -0.11466 -0.42990 65 7 C 1S 0.01073 -0.01988 -0.02833 -0.04006 0.02158 66 2S -0.00661 0.04549 0.04855 0.05374 -0.04665 67 2PX 0.10319 -0.11944 0.07358 -0.04079 0.02486 68 2PY -0.01139 -0.04758 0.00582 -0.08496 0.07697 69 2PZ -0.11777 0.10404 -0.05512 -0.02604 0.01243 70 3S -0.11228 0.11582 0.30290 0.76998 -0.31433 71 3PX 0.29055 -0.22765 0.24043 -0.10586 0.04031 72 3PY 0.07320 -0.00880 -0.17608 -0.40390 0.13356 73 3PZ -0.30132 0.20439 -0.23371 -0.09234 0.01469 74 4XX 0.00516 -0.00509 -0.00197 -0.00809 0.00136 75 4YY -0.00738 0.00156 -0.01034 0.00819 0.00171 76 4ZZ 0.00021 -0.00044 0.00075 -0.00129 -0.00030 77 4XY 0.00583 -0.01666 -0.00395 -0.00032 0.00090 78 4XZ -0.00599 0.00650 -0.00024 0.01394 -0.00121 79 4YZ -0.01846 0.01320 0.00493 -0.00331 -0.00891 80 8 H 1S -0.04900 0.05132 -0.00371 -0.05494 -0.01607 81 2S -0.37258 0.20884 -0.47882 -0.74163 0.29650 82 9 C 1S 0.01087 -0.01989 0.02834 -0.03997 0.02160 83 2S -0.00685 0.04548 -0.04856 0.05358 -0.04665 84 2PX 0.10237 -0.11936 -0.07347 -0.04098 0.02480 85 2PY 0.01142 0.04755 0.00584 0.08509 -0.07694 86 2PZ -0.11853 0.10426 0.05508 -0.02601 0.01240 87 3S -0.11379 0.11612 -0.30282 0.76907 -0.31462 88 3PX 0.28900 -0.22774 -0.24019 -0.10675 0.04039 89 3PY -0.07247 0.00812 -0.17610 0.40390 -0.13339 90 3PZ -0.30263 0.20511 0.23352 -0.09234 0.01468 91 4XX 0.00517 -0.00509 0.00198 -0.00810 0.00136 92 4YY -0.00737 0.00157 0.01033 0.00821 0.00171 93 4ZZ 0.00024 -0.00046 -0.00075 -0.00128 -0.00029 94 4XY -0.00586 0.01665 -0.00395 0.00029 -0.00090 95 4XZ -0.00598 0.00650 0.00024 0.01394 -0.00120 96 4YZ 0.01844 -0.01319 0.00495 0.00331 0.00892 97 10 H 1S -0.04901 0.05133 0.00365 -0.05486 -0.01609 98 2S -0.37279 0.20958 0.47837 -0.74087 0.29645 99 11 H 1S 0.00260 -0.03422 -0.05453 -0.01233 -0.01801 100 2S -0.53297 -0.75114 -0.85801 -0.09881 0.03676 101 12 H 1S 0.00248 -0.03414 0.05456 -0.01234 -0.01798 102 2S -0.53253 -0.75045 0.85862 -0.09824 0.03730 103 13 C 1S 0.01701 0.03902 0.06429 0.03492 -0.03895 104 2S -0.03003 -0.02787 -0.07238 -0.03365 0.03688 105 2PX 0.15786 -0.05573 -0.01614 -0.05482 -0.03746 106 2PY 0.00017 -0.07085 0.09856 -0.04458 0.04707 107 2PZ 0.16135 -0.07811 0.02050 0.05215 0.03204 108 3S -0.21118 -0.75507 -1.06857 -0.65669 0.70850 109 3PX 0.37801 -0.04634 -0.01442 0.00017 -0.24755 110 3PY -0.13133 -0.31157 0.25778 -0.20880 0.22647 111 3PZ 0.41162 -0.23334 0.12286 0.12092 0.22629 112 4XX 0.00223 0.00160 -0.00062 -0.00512 -0.00200 113 4YY -0.00560 0.00175 0.01863 -0.00107 0.00100 114 4ZZ 0.00607 0.00609 -0.00707 0.01326 -0.00684 115 4XY -0.00890 -0.00608 -0.00270 -0.00093 0.00490 116 4XZ -0.00389 -0.00511 0.00336 -0.00543 0.01151 117 4YZ -0.00481 0.01146 0.00139 -0.00220 -0.00464 118 14 H 1S 0.03944 -0.01062 -0.01417 0.05408 -0.00006 119 2S 0.75550 0.04416 0.34142 0.54983 -0.13762 120 15 H 1S -0.03811 -0.00366 0.00965 -0.02975 0.02812 121 2S -0.61787 0.52327 0.28280 0.24298 -0.11803 122 16 C 1S 0.01717 0.03894 -0.06432 0.03509 -0.03903 123 2S -0.03016 -0.02779 0.07239 -0.03379 0.03697 124 2PX 0.15784 -0.05577 0.01608 -0.05502 -0.03734 125 2PY -0.00034 0.07098 0.09852 0.04461 -0.04708 126 2PZ 0.16161 -0.07820 -0.02042 0.05215 0.03205 127 3S -0.21394 -0.75359 1.06894 -0.65981 0.70962 128 3PX 0.37788 -0.04655 0.01421 -0.00050 -0.24704 129 3PY 0.13036 0.31202 0.25764 0.20841 -0.22655 130 3PZ 0.41251 -0.23363 -0.12261 0.12078 0.22629 131 4XX 0.00218 0.00161 0.00062 -0.00511 -0.00200 132 4YY -0.00556 0.00174 -0.01863 -0.00105 0.00098 133 4ZZ 0.00610 0.00609 0.00707 0.01327 -0.00684 134 4XY 0.00890 0.00608 -0.00270 0.00093 -0.00490 135 4XZ -0.00389 -0.00510 -0.00336 -0.00543 0.01151 136 4YZ 0.00479 -0.01146 0.00139 0.00219 0.00465 137 17 H 1S 0.03955 -0.01063 0.01419 0.05411 -0.00007 138 2S 0.75733 0.04335 -0.34134 0.55075 -0.13799 139 18 H 1S -0.03827 -0.00363 -0.00965 -0.02973 0.02810 140 2S -0.61785 0.52319 -0.28291 0.24472 -0.11888 141 19 O 1S -0.03815 0.00160 -0.01860 0.06946 0.00897 142 2S 0.05735 -0.01164 0.01214 -0.09099 -0.02123 143 2PX 0.10399 -0.10893 -0.05683 0.00151 0.09356 144 2PY 0.07624 0.04639 0.04478 -0.22152 -0.06597 145 2PZ -0.03877 0.13133 0.02911 0.00758 0.00003 146 3S 0.48389 0.02082 0.28689 -0.92415 -0.10004 147 3PX 0.21288 -0.16693 -0.05283 -0.02623 0.20371 148 3PY 0.17398 0.11629 0.09528 -0.42274 -0.14247 149 3PZ -0.06337 0.22487 0.06184 0.02151 0.02654 150 4XX -0.00814 0.00387 -0.01303 0.02584 0.00140 151 4YY -0.00991 -0.00424 -0.00655 0.01810 0.00157 152 4ZZ -0.01326 -0.00247 -0.01266 0.03066 -0.00314 153 4XY -0.00024 0.00278 0.00089 -0.01121 -0.00683 154 4XZ -0.00500 -0.00641 0.00319 0.00716 0.00852 155 4YZ -0.00384 -0.00462 -0.00293 0.00497 -0.00580 156 20 O 1S -0.03812 0.00161 0.01859 0.06947 0.00898 157 2S 0.05735 -0.01162 -0.01211 -0.09098 -0.02125 158 2PX 0.10431 -0.10898 0.05683 0.00154 0.09359 159 2PY -0.07617 -0.04642 0.04479 0.22151 0.06601 160 2PZ -0.03856 0.13126 -0.02919 0.00767 0.00008 161 3S 0.48342 0.02063 -0.28682 -0.92445 -0.10021 162 3PX 0.21323 -0.16703 0.05281 -0.02622 0.20375 163 3PY -0.17386 -0.11632 0.09529 0.42280 0.14251 164 3PZ -0.06306 0.22473 -0.06200 0.02172 0.02659 165 4XX -0.00815 0.00388 0.01303 0.02585 0.00141 166 4YY -0.00988 -0.00424 0.00655 0.01812 0.00157 167 4ZZ -0.01321 -0.00246 0.01266 0.03067 -0.00313 168 4XY 0.00024 -0.00278 0.00089 0.01121 0.00682 169 4XZ -0.00502 -0.00641 -0.00319 0.00716 0.00852 170 4YZ 0.00384 0.00462 -0.00294 -0.00498 0.00581 171 21 C 1S 0.00332 0.04575 -0.00001 -0.09952 -0.01799 172 2S 0.00355 -0.08263 0.00002 0.16288 0.02228 173 2PX -0.12765 -0.25889 0.00012 0.20272 -0.14237 174 2PY 0.00014 0.00003 0.14256 0.00010 0.00012 175 2PZ -0.01901 -0.09235 0.00019 -0.17901 -0.37205 176 3S -0.00215 -0.50680 0.00014 1.09638 0.18521 177 3PX -0.33597 -0.73009 0.00035 0.62706 -0.39862 178 3PY 0.00018 0.00007 0.31287 0.00024 0.00037 179 3PZ -0.07139 -0.20971 0.00040 -0.55691 -1.04644 180 4XX -0.00235 -0.00812 0.00000 -0.00406 -0.00232 181 4YY -0.00324 0.01760 -0.00001 -0.01307 -0.01217 182 4ZZ 0.00158 -0.00657 0.00000 0.00480 0.01538 183 4XY 0.00001 0.00000 -0.00825 -0.00001 0.00000 184 4XZ -0.00581 -0.00770 0.00000 0.02568 0.00743 185 4YZ 0.00002 0.00000 0.00885 0.00000 0.00000 186 22 H 1S -0.00342 -0.05623 0.00002 0.01125 -0.01466 187 2S -0.41145 -0.74410 0.00053 -0.11541 -1.05439 188 23 H 1S 0.01299 -0.01571 -0.00002 0.01768 0.08549 189 2S 0.20456 0.72179 -0.00060 -0.08781 1.35049 56 57 58 59 60 V V V V V Eigenvalues -- 0.19399 0.20105 0.20492 0.24265 0.24356 1 1 C 1S 0.03361 0.07093 0.01923 0.02445 0.01702 2 2S -0.07487 -0.13386 -0.00751 -0.02808 -0.03077 3 2PX 0.01854 0.06363 0.03702 0.00580 0.03403 4 2PY 0.04171 0.02077 0.04211 -0.07405 0.11612 5 2PZ -0.06603 -0.04133 -0.05677 -0.07806 -0.10046 6 3S -0.35145 -0.57413 -0.43212 -0.54588 -0.52878 7 3PX 0.18169 0.46538 0.05060 0.14779 0.31910 8 3PY 0.24661 0.34634 0.20199 -0.30149 0.40923 9 3PZ -0.38935 -0.56910 -0.07889 -0.33276 -0.42283 10 4XX -0.00324 0.00008 0.00028 -0.00183 -0.00028 11 4YY 0.00176 0.01705 0.00029 0.01373 0.00985 12 4ZZ 0.00321 0.00279 0.00443 -0.00731 -0.01122 13 4XY -0.00130 -0.00466 -0.00360 -0.00080 0.00443 14 4XZ 0.00114 -0.00201 -0.00175 0.00597 0.01034 15 4YZ 0.00246 0.00578 -0.00419 0.00518 0.00697 16 2 C 1S -0.03145 -0.05077 -0.04990 0.02340 0.03320 17 2S 0.05345 0.10512 0.06677 -0.02927 -0.03701 18 2PX -0.02322 -0.02588 0.06353 -0.00929 -0.16146 19 2PY 0.02489 -0.10986 -0.03907 -0.04483 -0.20693 20 2PZ -0.04452 0.02300 -0.03732 0.05999 0.09835 21 3S 0.26417 0.43604 0.83317 -0.55678 -0.61285 22 3PX 0.09857 -0.32100 0.06288 0.02065 -0.70526 23 3PY -0.14368 -0.81644 -0.15086 -0.18232 -1.01564 24 3PZ 0.01846 -0.06026 -0.08956 0.23805 0.48330 25 4XX -0.00813 -0.00183 -0.00987 0.00010 0.00494 26 4YY 0.00370 0.00090 0.00072 -0.01208 0.00171 27 4ZZ -0.00299 -0.00890 -0.00051 0.01493 -0.00231 28 4XY -0.00488 0.00628 -0.00614 -0.00757 0.00512 29 4XZ 0.00291 0.00991 -0.00115 -0.00510 0.00094 30 4YZ -0.00386 -0.00692 0.00608 -0.00646 -0.00237 31 3 C 1S 0.03150 0.05068 -0.04999 -0.02328 0.03331 32 2S -0.05352 -0.10496 0.06692 0.02917 -0.03710 33 2PX 0.02317 0.02601 0.06347 0.00860 -0.16162 34 2PY 0.02492 -0.10978 0.03930 -0.04395 0.20693 35 2PZ 0.04459 -0.02314 -0.03729 -0.05960 0.09866 36 3S -0.26497 -0.43477 0.83419 0.55443 -0.61588 37 3PX -0.09873 0.32146 0.06244 -0.02357 -0.70544 38 3PY -0.14352 -0.81600 0.15229 -0.17790 1.01577 39 3PZ -0.01843 0.05976 -0.08948 -0.23629 0.48416 40 4XX 0.00813 0.00181 -0.00988 -0.00009 0.00496 41 4YY -0.00370 -0.00089 0.00073 0.01208 0.00164 42 4ZZ 0.00300 0.00890 -0.00053 -0.01494 -0.00224 43 4XY -0.00486 0.00629 0.00613 -0.00761 -0.00507 44 4XZ -0.00290 -0.00991 -0.00113 0.00510 0.00091 45 4YZ -0.00387 -0.00694 -0.00606 -0.00645 0.00237 46 4 C 1S -0.03362 -0.07091 0.01935 -0.02439 0.01711 47 2S 0.07491 0.13383 -0.00772 0.02800 -0.03089 48 2PX -0.01848 -0.06360 0.03715 -0.00562 0.03428 49 2PY 0.04172 0.02070 -0.04211 -0.07456 -0.11587 50 2PZ 0.06601 0.04125 -0.05683 0.07757 -0.10099 51 3S 0.35164 0.57376 -0.43333 0.54374 -0.53081 52 3PX -0.18166 -0.46538 0.05141 -0.14634 0.32043 53 3PY 0.24652 0.34579 -0.20239 -0.30331 -0.40823 54 3PZ 0.38927 0.56900 -0.07961 0.33079 -0.42525 55 4XX 0.00324 -0.00007 0.00029 0.00183 -0.00029 56 4YY -0.00176 -0.01706 0.00032 -0.01368 0.00990 57 4ZZ -0.00321 -0.00278 0.00444 0.00727 -0.01124 58 4XY -0.00130 -0.00465 0.00361 -0.00081 -0.00443 59 4XZ -0.00114 0.00200 -0.00174 -0.00594 0.01037 60 4YZ 0.00246 0.00578 0.00418 0.00514 -0.00699 61 5 H 1S 0.02118 0.03315 0.02716 -0.02512 -0.02398 62 2S 0.72878 1.10114 0.44625 0.31716 0.86037 63 6 H 1S -0.02119 -0.03313 0.02719 0.02503 -0.02406 64 2S -0.72876 -1.10056 0.44790 -0.31345 0.86297 65 7 C 1S -0.03659 0.03646 0.05719 0.04402 -0.01026 66 2S 0.03300 -0.06990 -0.09182 -0.09102 0.02068 67 2PX -0.05374 -0.01200 0.04314 0.04953 -0.03664 68 2PY 0.02965 0.01775 0.16544 -0.01001 -0.02357 69 2PZ -0.14388 0.08257 0.03785 0.12886 0.03938 70 3S 0.78104 -0.34346 -0.92178 -0.67593 0.09911 71 3PX 0.08244 -0.12437 0.05275 -0.08745 0.02624 72 3PY 0.18799 0.34465 0.40788 -0.09287 -0.01435 73 3PZ -0.34410 0.24211 0.05962 0.45871 0.03314 74 4XX 0.00082 0.00413 0.00225 0.00537 -0.00335 75 4YY -0.01158 0.01007 0.00198 0.00868 0.00152 76 4ZZ -0.00060 -0.00138 0.00318 -0.00408 0.00011 77 4XY 0.00149 0.00026 0.01146 -0.00015 -0.00580 78 4XZ 0.00299 -0.00037 -0.00397 -0.00711 0.00060 79 4YZ 0.00509 -0.00544 -0.00230 -0.00458 0.00358 80 8 H 1S -0.02483 0.02103 0.00538 0.03991 0.00280 81 2S -0.57111 0.66075 0.85316 0.70679 -0.02644 82 9 C 1S 0.03665 -0.03640 0.05720 -0.04402 -0.01010 83 2S -0.03312 0.06980 -0.09185 0.09112 0.02035 84 2PX 0.05392 0.01194 0.04320 -0.04980 -0.03649 85 2PY 0.02948 0.01750 -0.16558 -0.01008 0.02367 86 2PZ 0.14411 -0.08263 0.03801 -0.12890 0.03989 87 3S -0.78241 0.34261 -0.92154 0.67588 0.09652 88 3PX -0.08201 0.12427 0.05277 0.08735 0.02577 89 3PY 0.18709 0.34447 -0.40920 -0.09262 0.01506 90 3PZ 0.34463 -0.24195 0.06070 -0.45896 0.03498 91 4XX -0.00081 -0.00414 0.00227 -0.00539 -0.00334 92 4YY 0.01155 -0.01005 0.00200 -0.00864 0.00156 93 4ZZ 0.00062 0.00137 0.00317 0.00406 0.00010 94 4XY 0.00147 0.00025 -0.01145 -0.00012 0.00581 95 4XZ -0.00300 0.00036 -0.00398 0.00710 0.00058 96 4YZ 0.00508 -0.00545 0.00232 -0.00459 -0.00356 97 10 H 1S 0.02481 -0.02099 0.00538 -0.03979 0.00298 98 2S 0.57272 -0.65994 0.85469 -0.70696 -0.02388 99 11 H 1S 0.01767 0.02929 -0.01689 0.06538 -0.00998 100 2S 0.23903 1.09117 -0.51616 0.08435 -0.92555 101 12 H 1S -0.01767 -0.02934 -0.01684 -0.06543 -0.00963 102 2S -0.23895 -1.09225 -0.51435 -0.08839 -0.92553 103 13 C 1S -0.08782 0.01911 0.00817 0.02412 -0.04400 104 2S 0.08626 0.03219 -0.01112 -0.01268 0.02665 105 2PX 0.14729 -0.10554 0.07227 0.15328 -0.09284 106 2PY 0.04501 0.05451 -0.00302 -0.10775 0.03962 107 2PZ 0.04645 -0.06580 -0.08685 0.20680 0.05289 108 3S 1.47238 -0.84518 -0.08552 -0.48859 1.00161 109 3PX 0.50010 -0.15959 0.16564 0.76587 -0.68300 110 3PY -0.03222 0.55649 -0.09348 -0.31640 0.23778 111 3PZ 0.21341 -0.44651 -0.29590 0.72364 0.53695 112 4XX -0.00863 -0.00152 0.00972 0.00643 -0.01387 113 4YY -0.00892 0.00364 -0.00165 -0.00531 0.00180 114 4ZZ -0.00590 -0.00083 -0.00677 0.00587 0.00490 115 4XY 0.00329 -0.00143 -0.01022 0.00505 0.00903 116 4XZ 0.00411 0.00332 -0.00429 -0.00495 0.02197 117 4YZ 0.00133 -0.00431 0.01344 0.00427 -0.00907 118 14 H 1S -0.01621 -0.02379 -0.06127 0.05160 0.06260 119 2S -0.34095 -0.39772 -0.36430 1.25869 0.09401 120 15 H 1S -0.02799 -0.00749 0.01029 -0.01880 0.04076 121 2S -1.18399 0.40869 -0.00540 -0.73476 0.09183 122 16 C 1S 0.08775 -0.01907 0.00818 -0.02429 -0.04398 123 2S -0.08620 -0.03223 -0.01104 0.01279 0.02666 124 2PX -0.14723 0.10567 0.07220 -0.15368 -0.09234 125 2PY 0.04489 0.05457 0.00293 -0.10788 -0.03874 126 2PZ -0.04648 0.06570 -0.08687 -0.20657 0.05375 127 3S -1.47107 0.84475 -0.08647 0.49267 1.00117 128 3PX -0.50027 0.15984 0.16578 -0.76858 -0.68025 129 3PY -0.03272 0.55668 0.09257 -0.31737 -0.23475 130 3PZ -0.21344 0.44632 -0.29620 -0.72139 0.54018 131 4XX 0.00863 0.00154 0.00971 -0.00648 -0.01382 132 4YY 0.00892 -0.00364 -0.00163 0.00532 0.00172 133 4ZZ 0.00588 0.00082 -0.00678 -0.00586 0.00494 134 4XY 0.00328 -0.00141 0.01022 0.00500 -0.00906 135 4XZ -0.00409 -0.00332 -0.00428 0.00504 0.02196 136 4YZ 0.00132 -0.00433 -0.01343 0.00432 0.00905 137 17 H 1S 0.01612 0.02371 -0.06129 -0.05135 0.06286 138 2S 0.34010 0.39744 -0.36473 -1.25827 0.09962 139 18 H 1S 0.02805 0.00749 0.01025 0.01898 0.04078 140 2S 1.18357 -0.40873 -0.00562 0.73511 0.08964 141 19 O 1S -0.00022 0.00069 0.00816 0.00085 0.00927 142 2S 0.00345 0.00880 -0.00033 0.01622 -0.02805 143 2PX 0.02411 0.02825 0.15024 0.02052 -0.05769 144 2PY -0.03242 0.00561 -0.14771 0.03149 -0.00753 145 2PZ 0.02508 -0.03236 -0.11257 -0.04662 -0.01716 146 3S -0.00580 -0.05842 -0.14868 -0.09375 -0.06019 147 3PX 0.05579 0.05103 0.28471 -0.02989 -0.07325 148 3PY -0.04008 -0.04304 -0.28946 0.00696 -0.01678 149 3PZ 0.02797 -0.06541 -0.22967 -0.05037 -0.02648 150 4XX -0.00248 0.00368 0.00272 0.00229 0.00255 151 4YY -0.00299 0.00137 0.00826 0.00878 -0.00356 152 4ZZ 0.00795 0.00103 0.00476 -0.00040 -0.00019 153 4XY 0.00520 -0.00068 0.00006 -0.00496 0.00118 154 4XZ -0.00315 0.00127 0.00604 0.00465 -0.00211 155 4YZ -0.00420 0.00002 0.00568 0.00377 0.00025 156 20 O 1S 0.00015 -0.00065 0.00818 -0.00082 0.00927 157 2S -0.00337 -0.00884 -0.00032 -0.01632 -0.02799 158 2PX -0.02405 -0.02801 0.15030 -0.02065 -0.05777 159 2PY -0.03261 0.00594 0.14783 0.03160 0.00735 160 2PZ -0.02515 0.03222 -0.11255 0.04652 -0.01727 161 3S 0.00681 0.05772 -0.14920 0.09343 -0.06045 162 3PX -0.05559 -0.05063 0.28475 0.02975 -0.07362 163 3PY -0.04040 -0.04244 0.28984 0.00712 0.01664 164 3PZ -0.02815 0.06511 -0.22971 0.05023 -0.02651 165 4XX 0.00245 -0.00367 0.00273 -0.00228 0.00255 166 4YY 0.00297 -0.00134 0.00827 -0.00878 -0.00353 167 4ZZ -0.00798 -0.00101 0.00478 0.00040 -0.00020 168 4XY 0.00518 -0.00067 -0.00007 -0.00496 -0.00115 169 4XZ 0.00315 -0.00126 0.00604 -0.00466 -0.00208 170 4YZ -0.00420 0.00002 -0.00567 0.00377 -0.00026 171 21 C 1S 0.00003 -0.00009 -0.09245 -0.00005 -0.01459 172 2S -0.00007 0.00017 0.16661 0.00010 0.02135 173 2PX -0.00016 0.00011 0.09368 0.00013 0.03323 174 2PY 0.01932 -0.01878 0.00004 -0.03364 -0.00006 175 2PZ 0.00003 -0.00012 -0.04575 0.00016 0.10013 176 3S -0.00029 0.00106 1.24096 0.00055 0.19839 177 3PX -0.00042 0.00040 0.37404 0.00046 0.16021 178 3PY -0.10652 -0.14108 0.00036 -0.01065 -0.00030 179 3PZ 0.00004 -0.00035 -0.19053 0.00042 0.23581 180 4XX 0.00000 0.00001 0.01385 0.00000 -0.00173 181 4YY 0.00000 -0.00002 -0.02296 0.00000 0.00290 182 4ZZ 0.00000 0.00001 0.00629 0.00000 -0.00560 183 4XY -0.00137 -0.00060 0.00000 -0.00014 0.00001 184 4XZ -0.00001 0.00002 0.01222 0.00000 -0.00113 185 4YZ -0.00517 0.00182 -0.00001 0.00365 -0.00001 186 22 H 1S -0.00001 0.00004 0.04983 0.00001 -0.00447 187 2S -0.00030 -0.00024 -0.26582 0.00041 0.17489 188 23 H 1S 0.00001 0.00002 0.00788 -0.00007 -0.04052 189 2S 0.00023 -0.00025 -0.49328 -0.00093 -0.44019 61 62 63 64 65 V V V V V Eigenvalues -- 0.24619 0.30901 0.31328 0.32775 0.36082 1 1 C 1S 0.00948 0.04308 -0.06219 -0.02365 -0.01312 2 2S -0.01335 -0.04283 0.03051 0.03287 0.00368 3 2PX -0.11962 0.07718 0.04866 0.03548 -0.01062 4 2PY -0.04912 -0.18652 -0.05111 0.01197 -0.02892 5 2PZ 0.10843 0.02112 -0.14246 -0.04261 -0.04885 6 3S -0.26467 -1.31071 2.01623 0.68403 0.54563 7 3PX -0.36813 0.28544 0.37910 0.12928 0.05837 8 3PY -0.30124 -1.33750 -0.73673 0.23325 0.15193 9 3PZ 0.53968 -0.07420 -1.14719 -0.32748 -0.41470 10 4XX 0.00398 -0.00613 0.00311 -0.00155 -0.00583 11 4YY 0.00516 0.02132 0.00650 -0.00184 0.00663 12 4ZZ -0.00858 -0.01225 -0.02163 0.00584 -0.00082 13 4XY 0.00521 0.00127 0.01274 -0.00258 0.00102 14 4XZ -0.00143 0.01740 0.00255 -0.00158 -0.01057 15 4YZ -0.00429 0.00195 -0.03033 0.00042 0.00272 16 2 C 1S 0.00742 0.05366 0.05338 0.01463 0.00340 17 2S -0.02685 -0.05835 -0.04693 0.00769 0.05219 18 2PX 0.03230 -0.17879 0.08169 -0.03433 0.01084 19 2PY -0.05442 -0.02932 -0.11840 0.01633 0.00542 20 2PZ 0.03082 -0.00786 -0.23086 -0.00421 0.01678 21 3S 0.14762 -1.36923 -1.51255 -0.48585 -0.40617 22 3PX -0.07748 -0.68580 0.54698 0.03423 0.04593 23 3PY -0.16526 -0.08376 -0.85454 -0.25424 -0.19931 24 3PZ 0.40737 0.17903 -1.39305 -0.19641 -0.21508 25 4XX -0.00228 0.00919 -0.00146 -0.01276 -0.00581 26 4YY 0.00494 -0.01935 -0.00168 0.00765 0.00222 27 4ZZ -0.00119 0.01629 0.01056 0.00638 0.00627 28 4XY 0.01345 0.00905 -0.00607 -0.01142 0.01236 29 4XZ 0.00317 -0.01235 0.00188 0.00071 -0.00371 30 4YZ -0.01959 -0.01498 0.01648 0.00291 0.00760 31 3 C 1S -0.00749 -0.05376 0.05328 -0.01466 -0.00332 32 2S 0.02692 0.05838 -0.04674 -0.00760 -0.05239 33 2PX -0.03204 0.17868 0.08216 0.03436 -0.01084 34 2PY -0.05472 -0.02947 0.11850 0.01620 0.00562 35 2PZ -0.03101 0.00841 -0.23080 0.00433 -0.01734 36 3S -0.14628 1.37256 -1.51053 0.48641 0.40405 37 3PX 0.07860 0.68466 0.54826 -0.03384 -0.04533 38 3PY -0.16675 -0.08533 0.85558 -0.25496 -0.19824 39 3PZ -0.40822 -0.17565 -1.39368 0.19669 0.21288 40 4XX 0.00227 -0.00919 -0.00148 0.01278 0.00581 41 4YY -0.00493 0.01937 -0.00163 -0.00766 -0.00220 42 4ZZ 0.00118 -0.01632 0.01052 -0.00637 -0.00629 43 4XY 0.01346 0.00903 0.00607 -0.01143 0.01239 44 4XZ -0.00316 0.01236 0.00191 -0.00072 0.00370 45 4YZ -0.01959 -0.01492 -0.01653 0.00289 0.00761 46 4 C 1S -0.00950 -0.04293 -0.06232 0.02367 0.01304 47 2S 0.01341 0.04273 0.03059 -0.03282 -0.00377 48 2PX 0.11959 -0.07720 0.04844 -0.03551 0.01072 49 2PY -0.04890 -0.18669 0.05080 0.01195 -0.02888 50 2PZ -0.10831 -0.02082 -0.14269 0.04262 0.04882 51 3S 0.26529 1.30598 2.02024 -0.68472 -0.54238 52 3PX 0.36771 -0.28584 0.37819 -0.12956 -0.05768 53 3PY -0.30043 -1.33936 0.73379 0.23289 0.15308 54 3PZ -0.53911 0.07643 -1.14811 0.32797 0.41310 55 4XX -0.00398 0.00612 0.00312 0.00155 0.00583 56 4YY -0.00517 -0.02133 0.00644 0.00184 -0.00663 57 4ZZ 0.00860 0.01230 -0.02160 -0.00582 0.00078 58 4XY 0.00522 0.00132 -0.01274 -0.00257 0.00098 59 4XZ 0.00141 -0.01740 0.00248 0.00157 0.01061 60 4YZ -0.00428 0.00187 0.03033 0.00041 0.00278 61 5 H 1S -0.01222 -0.06686 0.07512 -0.00953 0.02516 62 2S -0.72890 -0.16891 0.17823 0.14616 0.17447 63 6 H 1S 0.01227 0.06666 0.07528 0.00954 -0.02505 64 2S 0.72771 0.16868 0.17919 -0.14623 -0.17446 65 7 C 1S 0.00433 -0.01452 -0.00834 -0.00864 0.11224 66 2S -0.01707 0.01398 0.02874 -0.03127 -0.11064 67 2PX 0.03046 -0.02560 -0.00708 0.18359 0.15332 68 2PY 0.02944 0.02682 0.00377 0.24396 -0.19594 69 2PZ 0.02092 -0.08420 -0.04207 -0.09670 -0.21348 70 3S 0.04091 0.32864 0.19400 0.97494 -2.60120 71 3PX 0.13783 0.15984 0.05218 0.73835 1.05207 72 3PY 0.18354 0.14232 -0.09735 1.66690 -2.06220 73 3PZ 0.02742 -0.20673 0.00898 -0.26941 -0.88832 74 4XX 0.00317 0.00035 0.00190 0.01003 -0.00556 75 4YY -0.00319 -0.00572 0.00556 -0.02374 0.02720 76 4ZZ -0.00164 -0.00128 -0.00293 0.00218 -0.01323 77 4XY 0.00076 -0.00142 -0.00810 -0.00444 0.00112 78 4XZ -0.00402 0.00169 -0.00488 -0.01472 -0.00924 79 4YZ -0.00217 -0.00020 -0.00149 -0.00159 0.00573 80 8 H 1S -0.00355 -0.02762 0.00638 0.01375 0.07852 81 2S 0.12697 -0.28558 -0.27784 0.40297 -1.20200 82 9 C 1S -0.00429 0.01452 -0.00814 0.00864 -0.11226 83 2S 0.01702 -0.01404 0.02856 0.03138 0.11060 84 2PX -0.03041 0.02568 -0.00693 -0.18367 -0.15329 85 2PY 0.02934 0.02693 -0.00337 0.24386 -0.19582 86 2PZ -0.02102 0.08438 -0.04198 0.09685 0.21323 87 3S -0.04144 -0.32879 0.18937 -0.97556 2.60201 88 3PX -0.13786 -0.15987 0.05279 -0.73803 -1.05224 89 3PY 0.18340 0.14202 0.10086 1.66659 -2.06248 90 3PZ -0.02745 0.20690 0.00850 0.27051 0.88641 91 4XX -0.00316 -0.00035 0.00190 -0.01003 0.00555 92 4YY 0.00320 0.00569 0.00561 0.02376 -0.02723 93 4ZZ 0.00164 0.00130 -0.00293 -0.00219 0.01328 94 4XY 0.00075 -0.00146 0.00810 -0.00444 0.00111 95 4XZ 0.00402 -0.00167 -0.00489 0.01470 0.00926 96 4YZ -0.00216 -0.00021 0.00149 -0.00157 0.00572 97 10 H 1S 0.00357 0.02756 0.00646 -0.01371 -0.07835 98 2S -0.12683 0.28609 -0.27854 -0.40253 1.20015 99 11 H 1S -0.03875 0.08097 -0.02047 -0.03616 -0.00339 100 2S 0.08263 -0.13466 -0.41184 -0.05202 0.10807 101 12 H 1S 0.03877 -0.08090 -0.02062 0.03614 0.00350 102 2S -0.08129 0.13548 -0.41120 0.05234 -0.10835 103 13 C 1S 0.05945 0.01667 0.01250 0.00698 -0.00836 104 2S -0.05776 -0.02190 -0.01002 0.01213 0.01309 105 2PX 0.14312 0.11254 0.01328 -0.09759 0.00180 106 2PY 0.29632 -0.15944 -0.06853 -0.02781 0.01760 107 2PZ -0.02832 -0.22663 -0.02477 0.02875 -0.03891 108 3S -1.11122 -0.25565 -0.51139 -0.31953 0.07704 109 3PX 0.59033 0.51217 0.10951 -0.07404 -0.06481 110 3PY 1.32112 -0.63026 -0.30119 -0.10496 0.09016 111 3PZ -0.15585 -0.94691 0.15578 0.00490 -0.14675 112 4XX -0.00650 -0.00255 -0.00217 -0.01204 -0.00278 113 4YY 0.02614 -0.00967 0.01130 -0.00064 0.00021 114 4ZZ -0.01183 0.01311 -0.00873 0.01074 -0.00126 115 4XY 0.00497 0.00272 -0.02330 -0.00287 0.00108 116 4XZ -0.00502 -0.01267 0.00484 -0.00762 0.00043 117 4YZ -0.00353 -0.00339 0.00082 0.00124 0.00082 118 14 H 1S -0.04667 0.01707 -0.03049 0.05332 -0.00448 119 2S -0.26926 -0.56910 0.21222 0.25655 -0.22431 120 15 H 1S -0.04836 -0.01529 -0.04372 -0.03542 -0.00848 121 2S -0.64432 0.21862 0.05672 0.27868 0.02791 122 16 C 1S -0.05938 -0.01670 0.01247 -0.00698 0.00838 123 2S 0.05771 0.02192 -0.00995 -0.01210 -0.01309 124 2PX -0.14305 -0.11252 0.01301 0.09758 -0.00190 125 2PY 0.29633 -0.15972 0.06810 -0.02780 0.01764 126 2PZ 0.02831 0.22668 -0.02429 -0.02881 0.03897 127 3S 1.10968 0.25688 -0.51123 0.31940 -0.07793 128 3PX -0.58958 -0.51225 0.10835 0.07413 0.06502 129 3PY 1.32125 -0.63139 0.29935 -0.10495 0.09057 130 3PZ 0.15531 0.94646 0.15756 -0.00537 0.14718 131 4XX 0.00652 0.00255 -0.00218 0.01204 0.00277 132 4YY -0.02614 0.00965 0.01134 0.00063 -0.00019 133 4ZZ 0.01182 -0.01309 -0.00876 -0.01074 0.00126 134 4XY 0.00500 0.00266 0.02329 -0.00287 0.00109 135 4XZ 0.00499 0.01266 0.00487 0.00760 -0.00045 136 4YZ -0.00355 -0.00338 -0.00082 0.00123 0.00083 137 17 H 1S 0.04657 -0.01697 -0.03053 -0.05337 0.00451 138 2S 0.26894 0.56866 0.21315 -0.25696 0.22511 139 18 H 1S 0.04830 0.01538 -0.04372 0.03543 0.00834 140 2S 0.64417 -0.21865 0.05624 -0.27856 -0.02784 141 19 O 1S 0.00132 -0.00121 0.00156 -0.02359 -0.03926 142 2S -0.00467 -0.01813 -0.00377 0.05431 0.03343 143 2PX 0.04217 0.00287 0.00297 0.21623 0.16462 144 2PY -0.01424 0.00235 -0.02440 -0.06553 0.02555 145 2PZ -0.04522 -0.00861 -0.00935 -0.16659 -0.12803 146 3S 0.00078 0.09534 -0.03530 0.26984 0.84726 147 3PX 0.08041 0.05443 -0.00946 0.49677 0.33969 148 3PY -0.03656 -0.01119 -0.00054 -0.17491 0.32113 149 3PZ -0.08435 -0.02328 0.00647 -0.38056 -0.18902 150 4XX 0.00168 -0.00601 -0.00190 -0.00128 -0.01996 151 4YY -0.00167 -0.00750 0.00103 -0.00967 0.00061 152 4ZZ -0.00069 -0.00460 0.00171 0.00101 -0.01925 153 4XY 0.00029 -0.00139 0.00137 0.01678 -0.02190 154 4XZ -0.00027 -0.00129 0.00113 0.00127 -0.01215 155 4YZ -0.00106 -0.00623 -0.00160 -0.01241 0.01492 156 20 O 1S -0.00134 0.00121 0.00152 0.02359 0.03925 157 2S 0.00473 0.01814 -0.00373 -0.05432 -0.03338 158 2PX -0.04201 -0.00289 0.00306 -0.21627 -0.16463 159 2PY -0.01423 0.00230 0.02433 -0.06555 0.02546 160 2PZ 0.04520 0.00865 -0.00944 0.16647 0.12796 161 3S -0.00062 -0.09531 -0.03458 -0.26954 -0.84722 162 3PX -0.08019 -0.05445 -0.00930 -0.49679 -0.33970 163 3PY -0.03658 -0.01118 0.00006 -0.17513 0.32091 164 3PZ 0.08429 0.02326 0.00639 0.38021 0.18916 165 4XX -0.00169 0.00602 -0.00191 0.00128 0.01998 166 4YY 0.00168 0.00750 0.00104 0.00968 -0.00064 167 4ZZ 0.00068 0.00460 0.00169 -0.00104 0.01928 168 4XY 0.00030 -0.00138 -0.00135 0.01679 -0.02191 169 4XZ 0.00027 0.00129 0.00112 -0.00127 0.01215 170 4YZ -0.00106 -0.00624 0.00157 -0.01240 0.01490 171 21 C 1S 0.00000 0.00000 0.00013 -0.00001 0.00001 172 2S 0.00001 0.00002 -0.01904 0.00004 -0.00004 173 2PX 0.00001 0.00000 -0.01407 0.00006 -0.00005 174 2PY -0.06305 -0.01111 0.00010 -0.06473 -0.29535 175 2PZ -0.00010 0.00005 -0.04376 -0.00002 -0.00014 176 3S -0.00004 0.00004 -0.00772 0.00000 -0.00004 177 3PX -0.00004 -0.00001 0.00347 0.00013 -0.00003 178 3PY -0.18095 -0.05559 -0.00020 -0.85617 0.19908 179 3PZ -0.00023 0.00008 -0.08605 -0.00009 -0.00018 180 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 181 4YY -0.00001 0.00001 -0.00697 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00002 0.00000 -0.00001 183 4XY 0.00488 0.00230 0.00000 0.00643 0.01142 184 4XZ 0.00000 0.00000 0.00440 0.00000 0.00001 185 4YZ -0.00273 0.00203 0.00000 -0.01037 -0.01193 186 22 H 1S 0.00001 -0.00001 0.00643 0.00000 0.00002 187 2S -0.00010 0.00003 -0.05358 0.00016 -0.00014 188 23 H 1S 0.00004 -0.00002 0.00599 0.00002 0.00000 189 2S 0.00026 -0.00017 0.14205 -0.00015 0.00033 66 67 68 69 70 V V V V V Eigenvalues -- 0.43474 0.46753 0.47749 0.49766 0.50621 1 1 C 1S -0.09000 -0.00607 0.04288 -0.00800 -0.00086 2 2S 0.01938 -0.04010 -0.01769 -0.19420 -0.30798 3 2PX 0.08141 0.12755 -0.03892 0.13933 -0.10139 4 2PY 0.18061 0.10518 0.19289 -0.25989 0.08417 5 2PZ -0.05708 0.14298 0.19068 -0.08273 0.10660 6 3S 3.41745 0.02518 -1.73570 0.33549 0.32264 7 3PX 0.68844 -0.07388 -0.66970 -0.13643 0.12026 8 3PY 2.42096 -0.20564 1.47843 0.33273 -0.13629 9 3PZ -1.20558 -0.15440 2.31351 0.06388 -0.10517 10 4XX 0.00385 0.00136 -0.00374 0.01356 0.00823 11 4YY -0.01171 0.01175 -0.01615 -0.05873 -0.03025 12 4ZZ 0.00647 -0.02651 0.01385 -0.00083 -0.04215 13 4XY -0.00302 0.01026 0.00270 -0.00771 0.00108 14 4XZ -0.00318 0.00351 0.00363 0.01046 0.03044 15 4YZ 0.01014 -0.01757 -0.00503 0.01026 -0.00334 16 2 C 1S 0.07683 0.00152 -0.04903 0.00885 -0.00270 17 2S -0.05746 -0.12487 -0.00520 0.00234 -0.00986 18 2PX -0.10964 0.16593 -0.14259 -0.12232 0.03576 19 2PY -0.12463 -0.05646 0.05992 0.02637 0.04102 20 2PZ 0.15261 -0.11008 0.13079 0.06373 -0.26939 21 3S -2.19670 0.12620 2.27277 -0.17987 -0.19270 22 3PX -0.77527 -0.23813 -0.97864 0.26977 -0.14261 23 3PY -1.78192 0.09408 1.05697 -0.19098 -0.14821 24 3PZ 0.19134 0.20891 2.15282 -0.18892 0.39244 25 4XX 0.00352 -0.00553 0.01502 -0.01418 0.02518 26 4YY 0.00197 0.00157 0.00761 0.00440 -0.00749 27 4ZZ -0.01169 -0.00892 -0.02365 0.01331 -0.01445 28 4XY 0.00463 -0.00008 0.00364 -0.02061 0.01850 29 4XZ 0.00928 0.01176 -0.00436 0.01328 0.00315 30 4YZ 0.01750 -0.02110 -0.01258 0.02549 -0.01699 31 3 C 1S -0.07682 0.00141 0.04904 0.00881 -0.00270 32 2S 0.05733 -0.12487 0.00494 0.00239 -0.00971 33 2PX 0.10973 0.16522 0.14312 -0.12241 0.03567 34 2PY -0.12441 0.05634 0.06003 -0.02646 -0.04095 35 2PZ -0.15268 -0.10971 -0.13107 0.06370 -0.26928 36 3S 2.19625 0.13260 -2.27173 -0.17868 -0.19256 37 3PX 0.77581 -0.24179 0.97698 0.26926 -0.14239 38 3PY -1.78129 -0.09670 1.05753 0.19048 0.14778 39 3PZ -0.19205 0.21602 -2.15091 -0.18747 0.39244 40 4XX -0.00353 -0.00546 -0.01504 -0.01419 0.02519 41 4YY -0.00197 0.00161 -0.00761 0.00444 -0.00748 42 4ZZ 0.01168 -0.00900 0.02366 0.01328 -0.01444 43 4XY 0.00465 0.00005 0.00360 0.02061 -0.01849 44 4XZ -0.00927 0.01172 0.00440 0.01328 0.00310 45 4YZ 0.01751 0.02114 -0.01254 -0.02548 0.01700 46 4 C 1S 0.08998 -0.00597 -0.04288 -0.00797 -0.00082 47 2S -0.01933 -0.04004 0.01745 -0.19421 -0.30790 48 2PX -0.08138 0.12748 0.03937 0.13918 -0.10155 49 2PY 0.18046 -0.10586 0.19276 0.25977 -0.08412 50 2PZ 0.05717 0.14347 -0.19021 -0.08261 0.10647 51 3S -3.41691 0.02088 1.73449 0.33418 0.32178 52 3PX -0.68895 -0.07571 0.66843 -0.13665 0.12031 53 3PY 2.42075 0.19981 1.47910 -0.33340 0.13660 54 3PZ 1.20570 -0.14716 -2.31299 0.06519 -0.10468 55 4XX -0.00386 0.00136 0.00376 0.01357 0.00823 56 4YY 0.01173 0.01168 0.01615 -0.05875 -0.03022 57 4ZZ -0.00648 -0.02644 -0.01395 -0.00082 -0.04213 58 4XY -0.00302 -0.01028 0.00268 0.00773 -0.00108 59 4XZ 0.00319 0.00352 -0.00363 0.01048 0.03043 60 4YZ 0.01015 0.01760 -0.00500 -0.01027 0.00335 61 5 H 1S -0.04635 0.01048 0.05824 -0.08453 -0.11423 62 2S 0.98648 -0.04837 -0.49703 -0.01478 -0.02434 63 6 H 1S 0.04636 0.01065 -0.05836 -0.08452 -0.11410 64 2S -0.98635 -0.04961 0.49679 -0.01504 -0.02445 65 7 C 1S -0.00832 -0.00241 0.00930 0.00906 0.02234 66 2S 0.03416 -0.19152 -0.07600 -0.00243 -0.09939 67 2PX -0.06223 -0.00081 0.16633 -0.12290 0.11394 68 2PY -0.04238 -0.26990 0.07353 -0.04087 0.20911 69 2PZ 0.00942 0.27030 -0.02451 -0.09053 -0.22672 70 3S 0.09425 0.00542 0.03293 0.06667 0.16866 71 3PX 0.15065 -0.01438 -0.12694 0.22534 -0.04213 72 3PY -0.10840 0.34932 0.18659 -0.05237 -0.27228 73 3PZ -0.02319 -0.40544 -0.04368 0.01194 0.23035 74 4XX -0.00382 0.00287 -0.00462 0.01555 -0.00389 75 4YY 0.00445 -0.06334 -0.00890 -0.01635 0.00328 76 4ZZ 0.00231 0.02404 0.00892 0.01613 0.01559 77 4XY -0.00239 0.00320 0.00571 -0.01436 0.01632 78 4XZ 0.00195 0.02676 -0.00151 -0.00696 -0.01467 79 4YZ 0.00146 0.00083 -0.00467 0.01030 -0.00469 80 8 H 1S -0.00258 -0.13729 0.00775 0.05460 0.10244 81 2S -0.21463 0.02795 0.26163 -0.20138 0.01978 82 9 C 1S 0.00831 -0.00238 -0.00929 0.00905 0.02232 83 2S -0.03428 -0.19155 0.07547 -0.00256 -0.09944 84 2PX 0.06233 -0.00049 -0.16660 -0.12278 0.11403 85 2PY -0.04213 0.26999 0.07416 0.04072 -0.20894 86 2PZ -0.00929 0.26988 0.02537 -0.09051 -0.22665 87 3S -0.09418 0.00596 -0.03300 0.06727 0.16923 88 3PX -0.15097 -0.01468 0.12732 0.22491 -0.04224 89 3PY -0.10862 -0.35010 0.18579 0.05214 0.27198 90 3PZ 0.02297 -0.40560 0.04253 0.01225 0.23062 91 4XX 0.00384 0.00285 0.00463 0.01555 -0.00391 92 4YY -0.00450 -0.06324 0.00874 -0.01638 0.00329 93 4ZZ -0.00231 0.02406 -0.00886 0.01615 0.01559 94 4XY -0.00241 -0.00326 0.00574 0.01436 -0.01631 95 4XZ -0.00191 0.02672 0.00155 -0.00695 -0.01464 96 4YZ 0.00146 -0.00091 -0.00469 -0.01031 0.00471 97 10 H 1S 0.00251 -0.13702 -0.00821 0.05453 0.10245 98 2S 0.21456 0.02790 -0.26152 -0.20089 0.01995 99 11 H 1S -0.08867 0.02992 -0.02499 0.01841 -0.05161 100 2S 0.72499 0.02362 -0.29798 -0.06047 -0.05032 101 12 H 1S 0.08870 0.02971 0.02507 0.01839 -0.05168 102 2S -0.72527 0.02299 0.29817 -0.06062 -0.05042 103 13 C 1S 0.05416 -0.00134 -0.00889 0.00335 -0.00073 104 2S 0.01821 -0.04003 -0.00074 -0.04743 -0.02168 105 2PX 0.11377 0.05432 0.10436 0.11650 -0.10700 106 2PY -0.04439 0.15987 -0.19000 -0.17185 0.16966 107 2PZ -0.04044 0.08162 -0.03950 -0.08795 -0.11224 108 3S -1.79428 0.13582 0.13949 0.04604 0.15463 109 3PX 1.34882 -0.03377 0.37602 -0.10948 0.06707 110 3PY 0.26227 -0.13051 -1.18442 0.18758 -0.20209 111 3PZ -1.16839 -0.13790 0.06839 0.13981 0.13616 112 4XX 0.01718 0.02600 0.01821 -0.00813 -0.00930 113 4YY -0.00315 -0.02826 -0.00730 0.02265 -0.03459 114 4ZZ -0.01098 -0.00275 -0.00915 -0.01595 0.04236 115 4XY 0.00191 0.00534 -0.00855 0.00666 -0.02813 116 4XZ -0.02371 -0.00138 0.00892 0.01612 -0.03106 117 4YZ 0.00127 0.01793 -0.00041 -0.00549 -0.01051 118 14 H 1S -0.06784 -0.05954 -0.05132 -0.02127 0.14993 119 2S -0.27908 -0.05185 0.24853 0.04986 -0.05868 120 15 H 1S -0.04336 0.07771 0.05847 0.00926 -0.14155 121 2S -0.26236 -0.06289 -0.05023 -0.05241 0.06763 122 16 C 1S -0.05416 -0.00135 0.00888 0.00334 -0.00073 123 2S -0.01820 -0.04006 0.00058 -0.04740 -0.02175 124 2PX -0.11372 0.05485 -0.10411 0.11644 -0.10693 125 2PY -0.04437 -0.15927 -0.19076 0.17202 -0.16966 126 2PZ 0.04052 0.08128 0.03965 -0.08790 -0.11237 127 3S 1.79441 0.13568 -0.13849 0.04603 0.15493 128 3PX -1.34888 -0.03206 -0.37594 -0.10918 0.06695 129 3PY 0.26141 0.13441 -1.18403 -0.18698 0.20209 130 3PZ 1.16878 -0.13838 -0.06897 0.13983 0.13644 131 4XX -0.01718 0.02606 -0.01810 -0.00812 -0.00932 132 4YY 0.00316 -0.02827 0.00716 0.02264 -0.03458 133 4ZZ 0.01095 -0.00279 0.00916 -0.01595 0.04237 134 4XY 0.00189 -0.00530 -0.00857 -0.00667 0.02815 135 4XZ 0.02372 -0.00135 -0.00891 0.01612 -0.03106 136 4YZ 0.00128 -0.01794 -0.00047 0.00551 0.01048 137 17 H 1S 0.06786 -0.05977 0.05115 -0.02131 0.14995 138 2S 0.27927 -0.05157 -0.24881 0.05007 -0.05864 139 18 H 1S 0.04336 0.07789 -0.05812 0.00930 -0.14155 140 2S 0.26233 -0.06309 0.04994 -0.05241 0.06765 141 19 O 1S 0.00409 0.01268 -0.00707 0.00148 -0.00873 142 2S -0.02494 -0.01896 0.00493 0.13401 0.11241 143 2PX -0.06834 -0.07205 0.06784 -0.05698 -0.00087 144 2PY 0.01791 0.07672 -0.02353 0.06569 0.15322 145 2PZ 0.01143 0.05531 -0.04983 0.00252 -0.09808 146 3S 0.00388 -0.27485 0.13797 -0.55016 -0.35342 147 3PX -0.02739 0.08579 0.02700 -0.02363 -0.04933 148 3PY 0.01172 -0.26473 0.01157 -0.21463 -0.07709 149 3PZ 0.00063 0.03504 0.00379 -0.05763 -0.01765 150 4XX 0.00129 0.03460 -0.00543 0.04664 0.00604 151 4YY -0.00850 -0.05693 0.00550 -0.01434 0.00596 152 4ZZ -0.00324 0.02020 -0.01026 0.06250 0.02919 153 4XY 0.00653 0.01784 -0.02271 0.02887 -0.00218 154 4XZ 0.00234 0.01748 0.00443 0.01179 0.03764 155 4YZ -0.00787 -0.01940 0.01908 -0.01533 -0.00199 156 20 O 1S -0.00407 0.01266 0.00711 0.00148 -0.00873 157 2S 0.02494 -0.01888 -0.00492 0.13403 0.11237 158 2PX 0.06837 -0.07182 -0.06818 -0.05690 -0.00080 159 2PY 0.01792 -0.07667 -0.02390 -0.06563 -0.15291 160 2PZ -0.01134 0.05518 0.04995 0.00247 -0.09814 161 3S -0.00418 -0.27453 -0.13910 -0.55023 -0.35284 162 3PX 0.02739 0.08579 -0.02670 -0.02380 -0.04964 163 3PY 0.01192 0.26471 0.01250 0.21465 0.07695 164 3PZ -0.00053 0.03517 -0.00376 -0.05742 -0.01744 165 4XX -0.00127 0.03460 0.00557 0.04664 0.00605 166 4YY 0.00849 -0.05691 -0.00573 -0.01433 0.00598 167 4ZZ 0.00326 0.02023 0.01036 0.06251 0.02919 168 4XY 0.00653 -0.01774 -0.02279 -0.02885 0.00224 169 4XZ -0.00232 0.01746 -0.00439 0.01177 0.03758 170 4YZ -0.00786 0.01930 0.01915 0.01526 0.00191 171 21 C 1S 0.00000 0.00308 0.00001 0.00517 0.01468 172 2S -0.00004 -0.27369 -0.00056 -0.24898 -0.14796 173 2PX -0.00001 -0.26063 -0.00065 -0.50204 -0.29222 174 2PY 0.12251 0.00037 -0.26910 0.00010 0.00054 175 2PZ 0.00007 0.27987 0.00054 0.29468 0.07502 176 3S 0.00013 0.71546 0.00145 0.69128 0.23196 177 3PX 0.00003 0.54089 0.00140 1.12702 0.48586 178 3PY -0.07215 -0.00038 0.31073 -0.00016 -0.00095 179 3PZ -0.00019 -0.61851 -0.00113 -0.51151 -0.00712 180 4XX -0.00001 -0.02516 -0.00004 0.01835 0.01780 181 4YY 0.00000 0.02879 0.00006 0.02632 0.00708 182 4ZZ 0.00001 0.00224 -0.00001 -0.02402 -0.00681 183 4XY -0.00473 -0.00002 0.01032 -0.00002 -0.00003 184 4XZ 0.00000 0.00835 0.00003 0.03346 -0.00594 185 4YZ 0.00695 0.00002 -0.00663 0.00002 0.00003 186 22 H 1S -0.00002 -0.00369 0.00008 0.20606 0.09986 187 2S -0.00005 -0.01415 0.00008 0.14200 0.08848 188 23 H 1S 0.00002 0.07309 0.00014 0.02601 -0.01991 189 2S 0.00007 0.01708 -0.00007 -0.12013 -0.08819 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53578 0.53751 0.56730 0.56855 1 1 C 1S 0.00199 -0.00168 -0.00284 0.01111 0.01669 2 2S -0.19568 0.04178 0.17938 -0.08135 0.10165 3 2PX -0.04486 -0.10578 0.26763 -0.05508 0.26966 4 2PY -0.00275 -0.06837 0.12406 0.21645 -0.26831 5 2PZ 0.09142 -0.13329 -0.01040 0.06963 0.01832 6 3S 0.27890 0.39170 -0.20159 -0.03668 -0.43050 7 3PX -0.00539 0.36069 -0.21989 -0.02539 -0.29588 8 3PY 0.00525 -0.08103 -0.17950 -0.24625 0.16741 9 3PZ -0.16304 -0.45166 0.08113 0.05100 0.17388 10 4XX 0.00039 -0.00581 -0.00383 -0.01146 -0.01263 11 4YY -0.02589 0.01577 0.04262 0.01485 0.05904 12 4ZZ 0.00105 0.00985 -0.01353 -0.00684 -0.01261 13 4XY -0.00183 0.00255 0.00136 -0.02294 -0.00835 14 4XZ 0.01175 -0.00234 0.02143 0.02761 -0.03041 15 4YZ -0.01749 0.00304 0.03172 0.02847 0.00593 16 2 C 1S 0.00482 0.02006 0.00750 -0.03719 0.00051 17 2S -0.00217 -0.01656 0.10700 0.00204 0.02138 18 2PX -0.12298 -0.05253 0.04927 -0.08992 0.22141 19 2PY 0.07514 -0.02635 0.05017 0.14303 -0.13894 20 2PZ -0.18777 0.04312 0.00188 -0.13623 0.30591 21 3S -0.37255 -0.62583 0.03858 -0.04620 0.83904 22 3PX 0.29094 0.17951 0.04150 0.10169 -0.35569 23 3PY -0.34279 -0.35241 0.11030 -0.00438 0.67940 24 3PZ 0.36389 -0.44848 0.10833 0.40316 -0.51875 25 4XX -0.00616 -0.00667 0.01513 0.02155 -0.02018 26 4YY 0.02538 0.00366 -0.02651 -0.05421 0.01507 27 4ZZ -0.01151 0.00343 0.04150 -0.00510 0.02918 28 4XY -0.01822 -0.01628 0.02431 -0.04336 0.04462 29 4XZ 0.02496 -0.00273 -0.03983 0.04107 -0.03746 30 4YZ -0.01716 0.00368 -0.01606 -0.01788 0.00160 31 3 C 1S 0.00484 -0.02010 0.00738 -0.03718 -0.00045 32 2S -0.00200 0.01623 0.10696 0.00253 -0.02135 33 2PX -0.12303 0.05226 0.04961 -0.09088 -0.22136 34 2PY -0.07511 -0.02646 -0.05015 -0.14325 -0.13852 35 2PZ -0.18784 -0.04358 0.00196 -0.13575 -0.30624 36 3S -0.37361 0.62476 0.04211 -0.04484 -0.83894 37 3PX 0.29128 -0.17911 0.04045 0.10274 0.35576 38 3PY 0.34331 -0.35132 -0.11253 0.00337 0.67846 39 3PZ 0.36355 0.44878 0.11037 0.40402 0.51933 40 4XX -0.00618 0.00667 0.01516 0.02148 0.02016 41 4YY 0.02542 -0.00361 -0.02658 -0.05408 -0.01503 42 4ZZ -0.01150 -0.00358 0.04149 -0.00503 -0.02912 43 4XY 0.01821 -0.01618 -0.02436 0.04336 0.04461 44 4XZ 0.02493 0.00292 -0.03983 0.04098 0.03733 45 4YZ 0.01717 0.00366 0.01604 0.01791 0.00158 46 4 C 1S 0.00199 0.00169 -0.00281 0.01126 -0.01675 47 2S -0.19563 -0.04301 0.17917 -0.08113 -0.10194 48 2PX -0.04495 0.10459 0.26819 -0.05539 -0.26876 49 2PY 0.00282 -0.06809 -0.12415 -0.21596 -0.26797 50 2PZ 0.09127 0.13346 -0.00982 0.06931 -0.01843 51 3S 0.27923 -0.38996 -0.20387 -0.03889 0.43046 52 3PX -0.00503 -0.35968 -0.22168 -0.02590 0.29511 53 3PY -0.00494 -0.08164 0.17871 0.24551 0.16716 54 3PZ -0.16357 0.45106 0.08353 0.05348 -0.17349 55 4XX 0.00038 0.00584 -0.00382 -0.01156 0.01267 56 4YY -0.02588 -0.01598 0.04260 0.01501 -0.05913 57 4ZZ 0.00107 -0.00985 -0.01360 -0.00675 0.01250 58 4XY 0.00183 0.00259 -0.00137 0.02291 -0.00836 59 4XZ 0.01175 0.00230 0.02143 0.02758 0.03054 60 4YZ 0.01749 0.00313 -0.03169 -0.02847 0.00592 61 5 H 1S -0.00722 0.05248 -0.15271 -0.14251 0.11196 62 2S -0.05304 0.24490 0.08287 0.02603 0.00663 63 6 H 1S -0.00717 -0.05225 -0.15282 -0.14205 -0.11235 64 2S -0.05280 -0.24523 0.08181 0.02532 -0.00658 65 7 C 1S -0.01612 -0.05056 0.00871 -0.01034 0.00695 66 2S -0.03228 0.13005 0.21362 -0.22214 0.21516 67 2PX -0.40188 -0.10987 -0.19821 0.03127 0.18770 68 2PY -0.14319 0.07115 0.12479 -0.01414 0.03580 69 2PZ -0.08816 0.09618 -0.10312 -0.02766 0.17675 70 3S -0.01759 0.86839 -0.19292 0.43434 -0.92439 71 3PX 0.47069 -0.19216 0.36393 -0.07043 -0.31975 72 3PY 0.24977 0.62754 -0.22290 -0.04378 -0.22784 73 3PZ 0.18941 0.20361 0.01562 0.08443 -0.76363 74 4XX -0.01053 -0.00207 -0.00608 0.01351 0.00402 75 4YY -0.01633 -0.00523 0.04129 -0.03101 -0.00119 76 4ZZ -0.00290 -0.00114 -0.00298 -0.01159 0.01992 77 4XY -0.03045 0.01479 -0.02988 -0.00233 -0.00460 78 4XZ 0.01495 0.01801 -0.02119 0.01824 -0.00513 79 4YZ 0.02095 -0.01059 0.01807 -0.04236 -0.00465 80 8 H 1S 0.03616 -0.09945 0.11298 -0.14684 -0.02635 81 2S 0.10772 0.30874 -0.20536 0.04024 -0.19114 82 9 C 1S -0.01614 0.05053 0.00889 -0.01029 -0.00696 83 2S -0.03239 -0.13094 0.21304 -0.22165 -0.21569 84 2PX -0.40178 0.11022 -0.19744 0.02984 -0.18704 85 2PY 0.14304 0.07148 -0.12501 0.01549 0.03625 86 2PZ -0.08800 -0.09609 -0.10317 -0.02709 -0.17691 87 3S -0.01668 -0.86744 -0.19689 0.43429 0.92491 88 3PX 0.47054 0.19162 0.36433 -0.06740 0.31896 89 3PY -0.24986 0.62712 0.22601 0.04144 -0.22912 90 3PZ 0.18985 -0.20269 0.01400 0.08410 0.76395 91 4XX -0.01050 0.00209 -0.00607 0.01343 -0.00408 92 4YY -0.01637 0.00509 0.04120 -0.03080 0.00111 93 4ZZ -0.00290 0.00113 -0.00295 -0.01162 -0.01981 94 4XY 0.03043 0.01474 0.02996 0.00234 -0.00470 95 4XZ 0.01500 -0.01792 -0.02123 0.01828 0.00520 96 4YZ -0.02094 -0.01051 -0.01804 0.04231 -0.00463 97 10 H 1S 0.03620 0.09907 0.11311 -0.14640 0.02625 98 2S 0.10789 -0.30768 -0.20633 0.04065 0.19197 99 11 H 1S 0.04400 -0.02671 -0.10631 -0.33371 -0.15163 100 2S -0.10912 0.10427 0.20389 0.16153 -0.16919 101 12 H 1S 0.04392 0.02684 -0.10617 -0.33402 0.15177 102 2S -0.10886 -0.10520 0.20325 0.16106 0.16960 103 13 C 1S 0.00238 0.01350 -0.00318 0.01160 -0.00005 104 2S -0.12223 -0.03158 0.13319 -0.05303 -0.11639 105 2PX 0.23179 -0.04422 -0.17626 0.20657 0.26437 106 2PY 0.14009 0.06248 0.05206 -0.39185 -0.01654 107 2PZ -0.07544 0.01376 0.32967 -0.00307 -0.18602 108 3S 0.21784 -0.12478 -0.19114 0.35431 0.63939 109 3PX -0.29168 0.16356 0.20192 -0.23746 -0.64586 110 3PY -0.19360 0.18978 -0.08048 0.59113 -0.14609 111 3PZ 0.05006 -0.13101 -0.40417 -0.10431 0.47235 112 4XX 0.03038 -0.00500 0.04425 -0.00851 -0.00326 113 4YY -0.04410 0.00450 0.01148 0.05949 -0.00304 114 4ZZ 0.00281 0.00158 -0.03423 -0.03019 0.00981 115 4XY 0.00973 -0.00010 0.00463 -0.01482 -0.00106 116 4XZ 0.01674 -0.01690 -0.00214 -0.01238 0.00261 117 4YZ 0.01562 0.00098 0.03408 0.02819 0.00175 118 14 H 1S -0.00754 0.01653 -0.21322 -0.12754 0.08279 119 2S -0.03452 -0.03136 0.09101 -0.03799 0.05824 120 15 H 1S 0.10642 -0.03725 0.09733 -0.06971 -0.04959 121 2S -0.11152 -0.00447 -0.06541 0.02853 -0.00526 122 16 C 1S 0.00239 -0.01349 -0.00324 0.01163 0.00004 123 2S -0.12228 0.03092 0.13332 -0.05357 0.11671 124 2PX 0.23180 0.04511 -0.17604 0.20660 -0.26505 125 2PY -0.14009 0.06240 -0.05192 0.39160 -0.01644 126 2PZ -0.07554 -0.01518 0.32967 -0.00315 0.18648 127 3S 0.21782 0.12587 -0.19024 0.35626 -0.63964 128 3PX -0.29172 -0.16471 0.20114 -0.23765 0.64675 129 3PY 0.19319 0.18989 0.08193 -0.58960 -0.14629 130 3PZ 0.05013 0.13272 -0.40345 -0.10378 -0.47317 131 4XX 0.03038 0.00487 0.04427 -0.00860 0.00324 132 4YY -0.04410 -0.00462 0.01148 0.05955 0.00315 133 4ZZ 0.00280 -0.00142 -0.03424 -0.03020 -0.00985 134 4XY -0.00971 -0.00004 -0.00461 0.01484 -0.00107 135 4XZ 0.01673 0.01690 -0.00208 -0.01244 -0.00267 136 4YZ -0.01563 0.00108 -0.03406 -0.02819 0.00177 137 17 H 1S -0.00753 -0.01569 -0.21321 -0.12738 -0.08298 138 2S -0.03466 0.03089 0.09139 -0.03753 -0.05831 139 18 H 1S 0.10640 0.03685 0.09741 -0.06984 0.04939 140 2S -0.11149 0.00468 -0.06539 0.02907 0.00521 141 19 O 1S 0.00249 0.00898 -0.00659 0.00554 -0.00426 142 2S -0.13359 -0.07646 -0.02421 -0.03751 -0.03500 143 2PX -0.08362 -0.00689 -0.09172 0.02315 -0.00261 144 2PY -0.17445 -0.25703 -0.00153 0.05909 -0.00209 145 2PZ -0.05324 0.03669 -0.06531 -0.01238 0.01281 146 3S 0.51829 0.38293 0.18115 -0.07153 0.23152 147 3PX -0.02364 -0.26075 0.04267 -0.05435 0.14672 148 3PY 0.15362 0.05927 0.07128 -0.04865 0.04152 149 3PZ -0.10349 0.18253 -0.07726 0.06461 0.01379 150 4XX -0.02840 0.00646 -0.00671 -0.01926 0.00296 151 4YY -0.00294 0.00679 -0.01246 -0.00928 -0.01334 152 4ZZ -0.03584 -0.00748 -0.01448 -0.00310 -0.02054 153 4XY 0.01158 -0.04379 0.01199 -0.01086 0.00932 154 4XZ -0.04189 -0.04981 -0.01290 0.01233 0.00617 155 4YZ 0.00220 0.04333 -0.00634 -0.00096 0.00469 156 20 O 1S 0.00249 -0.00896 -0.00663 0.00554 0.00424 157 2S -0.13361 0.07655 -0.02404 -0.03728 0.03474 158 2PX -0.08355 0.00710 -0.09166 0.02296 0.00250 159 2PY 0.17470 -0.25709 0.00062 -0.05872 -0.00200 160 2PZ -0.05322 -0.03668 -0.06555 -0.01200 -0.01336 161 3S 0.51854 -0.38366 0.18022 -0.07082 -0.23043 162 3PX -0.02392 0.26048 0.04375 -0.05402 -0.14683 163 3PY -0.15366 0.05962 -0.07114 0.04855 0.04122 164 3PZ -0.10336 -0.18235 -0.07784 0.06402 -0.01385 165 4XX -0.02839 -0.00645 -0.00675 -0.01905 -0.00306 166 4YY -0.00290 -0.00679 -0.01251 -0.00925 0.01331 167 4ZZ -0.03587 0.00758 -0.01453 -0.00300 0.02045 168 4XY -0.01151 -0.04378 -0.01214 0.01074 0.00935 169 4XZ -0.04192 0.04983 -0.01269 0.01210 -0.00614 170 4YZ -0.00224 0.04333 0.00647 0.00104 0.00459 171 21 C 1S -0.01571 0.00001 -0.00333 -0.00075 -0.00002 172 2S 0.12152 -0.00006 -0.01247 -0.01007 0.00014 173 2PX 0.11656 0.00007 -0.12534 0.07114 0.00003 174 2PY 0.00056 -0.82412 -0.00136 -0.00027 0.00487 175 2PZ -0.36150 -0.00020 -0.02203 0.03255 -0.00062 176 3S -0.21594 0.00001 0.04211 0.02945 -0.00009 177 3PX -0.13838 -0.00040 0.42174 -0.24894 -0.00037 178 3PY -0.00095 1.43790 0.00239 0.00053 -0.03149 179 3PZ 0.72986 0.00037 0.08340 -0.00032 0.00205 180 4XX 0.02443 -0.00001 0.01143 -0.00288 0.00008 181 4YY -0.02580 0.00002 0.00400 0.00299 -0.00004 182 4ZZ -0.03532 0.00000 -0.01933 0.00186 -0.00009 183 4XY -0.00003 0.05052 0.00008 -0.00002 -0.00017 184 4XZ 0.00923 -0.00002 0.01999 -0.01902 -0.00004 185 4YZ 0.00003 -0.04403 -0.00007 0.00001 -0.00229 186 22 H 1S 0.04580 -0.00012 0.12060 -0.07487 0.00002 187 2S 0.05389 -0.00015 0.16419 -0.09764 0.00005 188 23 H 1S -0.16132 -0.00001 -0.02209 -0.05188 -0.00061 189 2S -0.17191 0.00010 -0.11419 0.01850 -0.00083 76 77 78 79 80 V V V V V Eigenvalues -- 0.57741 0.58339 0.60443 0.64148 0.65226 1 1 C 1S -0.01345 -0.05056 -0.03042 -0.00334 0.03096 2 2S -0.12353 -0.01366 -0.19530 0.02916 -0.13059 3 2PX 0.31939 0.09999 -0.27720 0.13453 -0.10206 4 2PY -0.14872 0.14028 -0.18686 -0.06613 -0.14899 5 2PZ 0.07965 0.01195 -0.40566 0.02133 0.00786 6 3S -0.00322 0.77205 0.37957 0.49759 0.24379 7 3PX -0.25693 0.21711 0.30126 -0.02059 0.09050 8 3PY 0.17211 -0.35236 0.16746 0.14175 0.13541 9 3PZ 0.00272 -0.88789 0.40663 -0.36197 0.06938 10 4XX 0.01138 0.02981 0.00598 0.03234 -0.02954 11 4YY -0.03101 -0.03953 -0.04447 -0.01250 0.03609 12 4ZZ -0.02263 -0.03142 -0.04512 -0.00032 0.01230 13 4XY 0.01597 -0.00213 -0.03361 -0.00453 -0.00280 14 4XZ 0.02270 0.01742 0.06158 -0.05049 -0.00260 15 4YZ -0.00240 -0.00426 0.00186 0.04031 0.01972 16 2 C 1S 0.00828 0.00990 0.03062 0.00595 -0.00888 17 2S -0.08040 -0.11121 -0.14448 0.17204 -0.06761 18 2PX 0.08057 0.25037 0.10230 0.27427 -0.31483 19 2PY -0.14615 -0.11012 -0.00362 0.24091 -0.06594 20 2PZ -0.00689 -0.19008 -0.06372 0.15634 0.23634 21 3S 0.19894 -0.70384 0.25160 -0.77376 0.14215 22 3PX -0.14777 -0.13666 -0.19614 -0.27172 0.48989 23 3PY 0.28344 -0.33350 -0.19482 -1.08518 0.21655 24 3PZ 0.01671 -0.45130 -0.15084 -0.44248 -0.33979 25 4XX -0.00350 0.01464 0.01781 0.01075 0.01081 26 4YY 0.01008 -0.02452 -0.03895 -0.03042 -0.01779 27 4ZZ 0.00045 -0.00893 0.03840 0.03227 -0.01265 28 4XY -0.00194 -0.00471 -0.01609 0.01712 -0.00579 29 4XZ -0.00718 0.01840 -0.04756 0.04023 0.01947 30 4YZ 0.00853 0.01550 0.01419 0.02739 -0.01706 31 3 C 1S 0.00830 -0.00976 0.03064 0.00587 0.00886 32 2S -0.07998 0.11163 -0.14451 0.17258 0.06720 33 2PX 0.08012 -0.25017 0.10257 0.27521 0.31426 34 2PY 0.14623 -0.11054 0.00381 -0.24146 -0.06525 35 2PZ -0.00543 0.19074 -0.06366 0.15600 -0.23667 36 3S 0.20388 0.70223 0.25239 -0.77533 -0.14028 37 3PX -0.14783 0.13726 -0.19660 -0.27416 -0.48935 38 3PY -0.28654 -0.33121 0.19424 1.08648 0.21398 39 3PZ 0.01575 0.44942 -0.15105 -0.43995 0.34102 40 4XX -0.00361 -0.01469 0.01780 0.01075 -0.01084 41 4YY 0.01027 0.02462 -0.03892 -0.03047 0.01786 42 4ZZ 0.00055 0.00901 0.03841 0.03229 0.01256 43 4XY 0.00176 -0.00488 0.01610 -0.01707 -0.00575 44 4XZ -0.00742 -0.01854 -0.04758 0.04035 -0.01955 45 4YZ -0.00847 0.01543 -0.01425 -0.02745 -0.01699 46 4 C 1S -0.01324 0.05056 -0.03042 -0.00333 -0.03094 47 2S -0.12297 0.01440 -0.19513 0.02908 0.13064 48 2PX 0.31975 -0.10108 -0.27706 0.13463 0.10182 49 2PY 0.15013 0.14061 0.18695 0.06590 -0.14914 50 2PZ 0.07944 -0.01271 -0.40570 0.02177 -0.00795 51 3S -0.00729 -0.77119 0.37867 0.49724 -0.24521 52 3PX -0.25806 -0.21569 0.30113 -0.02128 -0.09055 53 3PY -0.17315 -0.35311 -0.16714 -0.14257 0.13567 54 3PZ 0.00620 0.88741 0.40699 -0.36191 -0.06846 55 4XX 0.01126 -0.02980 0.00598 0.03236 0.02946 56 4YY -0.03070 0.03957 -0.04443 -0.01253 -0.03605 57 4ZZ -0.02254 0.03153 -0.04513 -0.00032 -0.01227 58 4XY -0.01595 -0.00215 0.03362 0.00457 -0.00278 59 4XZ 0.02257 -0.01759 0.06159 -0.05058 0.00269 60 4YZ 0.00237 -0.00420 -0.00184 -0.04028 0.01981 61 5 H 1S -0.04779 -0.14586 -0.30757 -0.05648 0.08651 62 2S -0.00669 0.28317 0.04341 0.15413 -0.00971 63 6 H 1S -0.04703 0.14638 -0.30758 -0.05635 -0.08634 64 2S -0.00759 -0.28298 0.04333 0.15376 0.00936 65 7 C 1S -0.00507 -0.01884 -0.01926 -0.00339 -0.01563 66 2S -0.20412 -0.10988 -0.04278 -0.03427 -0.09961 67 2PX 0.23602 0.39691 -0.01115 -0.03375 0.21203 68 2PY -0.12494 0.31753 -0.14612 0.16725 0.17679 69 2PZ -0.07605 -0.15479 0.08176 0.01534 -0.12790 70 3S 0.02802 0.30708 -0.05238 0.41128 0.25356 71 3PX -0.43928 -1.05910 0.00832 0.04909 -0.67301 72 3PY 0.33523 -0.37726 0.28453 -0.48362 -0.49025 73 3PZ 0.07791 0.17454 -0.05262 -0.15539 0.40869 74 4XX -0.01882 0.03344 -0.00954 0.01642 0.03307 75 4YY -0.03865 -0.05517 -0.02141 0.02433 -0.03369 76 4ZZ 0.03297 0.01921 -0.01439 -0.03803 -0.00104 77 4XY 0.04567 0.00251 0.00040 0.00161 0.00180 78 4XZ 0.01879 -0.00201 0.00088 0.00601 -0.00506 79 4YZ 0.00044 -0.01092 -0.02296 -0.05281 -0.00681 80 8 H 1S -0.05592 -0.14305 -0.13379 -0.26157 -0.13226 81 2S 0.24052 0.01075 0.14421 -0.24871 0.01291 82 9 C 1S -0.00494 0.01889 -0.01931 -0.00345 0.01564 83 2S -0.20310 0.11151 -0.04263 -0.03372 0.09971 84 2PX 0.23507 -0.39832 -0.01089 -0.03427 -0.21212 85 2PY 0.12673 0.31663 0.14605 -0.16807 0.17688 86 2PZ -0.07520 0.15517 0.08166 0.01570 0.12782 87 3S 0.02484 -0.30823 -0.05144 0.40947 -0.25425 88 3PX -0.43646 1.06187 0.00725 0.05009 0.67322 89 3PY -0.33694 -0.37533 -0.28575 0.48493 -0.49068 90 3PZ 0.07585 -0.17498 -0.05230 -0.15759 -0.40845 91 4XX -0.01898 -0.03344 -0.00953 0.01651 -0.03314 92 4YY -0.03829 0.05549 -0.02142 0.02413 0.03366 93 4ZZ 0.03292 -0.01934 -0.01437 -0.03795 0.00112 94 4XY -0.04565 0.00270 -0.00041 -0.00157 0.00177 95 4XZ 0.01870 0.00186 0.00085 0.00607 0.00503 96 4YZ -0.00058 -0.01098 0.02295 0.05289 -0.00690 97 10 H 1S -0.05496 0.14352 -0.13390 -0.26208 0.13283 98 2S 0.23954 -0.01170 0.14480 -0.24916 -0.01244 99 11 H 1S 0.06152 0.05120 -0.07393 -0.09361 0.11678 100 2S 0.05043 0.15816 -0.01189 -0.42291 -0.07322 101 12 H 1S 0.06070 -0.05038 -0.07406 -0.09350 -0.11661 102 2S 0.04946 -0.15937 -0.01207 -0.42288 0.07416 103 13 C 1S -0.00006 -0.00277 -0.01194 0.00240 0.03727 104 2S 0.03690 0.12851 0.05463 -0.08046 -0.24859 105 2PX -0.12247 -0.03907 -0.11913 0.21838 -0.04413 106 2PY -0.12086 -0.05465 0.14869 0.17004 0.47900 107 2PZ 0.05941 0.04766 0.08608 -0.21675 -0.01021 108 3S 0.05464 -0.53276 -0.03923 -0.02648 1.05622 109 3PX 0.14594 0.10715 0.21773 -0.52804 0.02439 110 3PY 0.25574 0.55806 -0.20124 -0.54527 -0.96103 111 3PZ -0.08494 -0.20751 -0.08029 0.60103 0.07228 112 4XX -0.01339 0.02270 0.01310 0.01328 0.00778 113 4YY 0.03286 -0.01105 -0.00052 -0.05642 0.04838 114 4ZZ -0.01164 0.00039 -0.01134 0.02609 -0.03000 115 4XY 0.01102 0.01285 -0.02699 -0.05371 -0.01234 116 4XZ -0.01647 0.01646 0.00452 0.02879 -0.02618 117 4YZ -0.01252 -0.00763 0.01785 0.03211 0.00869 118 14 H 1S -0.00687 -0.05023 -0.14253 0.07576 0.02144 119 2S -0.03262 -0.16429 0.03887 0.30311 0.15521 120 15 H 1S -0.03991 0.03070 -0.07823 0.09956 0.10773 121 2S 0.01192 -0.16766 -0.05692 0.19379 0.08449 122 16 C 1S -0.00004 0.00273 -0.01194 0.00226 -0.03727 123 2S 0.03589 -0.12846 0.05460 -0.07905 0.24871 124 2PX -0.12124 0.03886 -0.11892 0.21747 0.04359 125 2PY 0.12059 -0.05665 -0.14867 -0.16823 0.47935 126 2PZ 0.05848 -0.04791 0.08586 -0.21625 0.01089 127 3S 0.05899 0.53114 -0.03905 -0.03163 -1.05611 128 3PX 0.14284 -0.10710 0.21720 -0.52487 -0.02303 129 3PY -0.25357 0.56160 0.20128 0.54169 -0.96213 130 3PZ -0.08255 0.20866 -0.07980 0.59953 -0.07395 131 4XX -0.01349 -0.02257 0.01309 0.01330 -0.00776 132 4YY 0.03288 0.01070 -0.00051 -0.05653 -0.04829 133 4ZZ -0.01160 -0.00025 -0.01133 0.02615 0.02992 134 4XY -0.01098 0.01286 0.02699 0.05369 -0.01247 135 4XZ -0.01651 -0.01629 0.00454 0.02886 0.02613 136 4YZ 0.01249 -0.00764 -0.01785 -0.03210 0.00873 137 17 H 1S -0.00643 0.05054 -0.14244 0.07546 -0.02164 138 2S -0.03208 0.16486 0.03888 0.30251 -0.15586 139 18 H 1S -0.04011 -0.03014 -0.07826 0.09911 -0.10780 140 2S 0.01263 0.16735 -0.05692 0.19268 -0.08505 141 19 O 1S -0.00122 0.00385 0.00515 0.00493 0.00860 142 2S -0.08930 -0.08019 -0.05333 -0.11863 0.04443 143 2PX -0.01812 0.04940 -0.02234 -0.04573 0.11200 144 2PY -0.00489 0.07570 -0.00748 0.13893 0.10001 145 2PZ -0.17070 -0.08542 -0.00028 -0.05149 0.06802 146 3S 0.25382 -0.22257 0.10606 0.12824 -0.58797 147 3PX -0.04950 -0.14590 0.03015 -0.02260 -0.20593 148 3PY 0.05149 -0.03986 -0.05571 0.01714 -0.08381 149 3PZ 0.01886 0.21007 -0.00450 0.05293 0.04313 150 4XX -0.03919 -0.06571 0.00075 -0.03644 -0.02547 151 4YY -0.01152 -0.01170 -0.01598 -0.04065 0.02557 152 4ZZ -0.02461 -0.02202 -0.01625 -0.02934 0.01948 153 4XY -0.01324 -0.03511 -0.00556 -0.01754 -0.00516 154 4XZ 0.02027 0.05736 -0.01481 -0.00037 0.03014 155 4YZ 0.02629 0.02753 -0.00191 0.00665 0.00983 156 20 O 1S -0.00125 -0.00387 0.00516 0.00494 -0.00862 157 2S -0.08887 0.08066 -0.05339 -0.11907 -0.04414 158 2PX -0.01825 -0.04953 -0.02230 -0.04596 -0.11191 159 2PY 0.00518 0.07578 0.00752 -0.13873 0.10021 160 2PZ -0.17030 0.08611 -0.00031 -0.05152 -0.06786 161 3S 0.25456 0.22214 0.10591 0.13000 0.58759 162 3PX -0.04865 0.14636 0.03001 -0.02232 0.20598 163 3PY -0.05160 -0.03996 0.05583 -0.01745 -0.08376 164 3PZ 0.01797 -0.21043 -0.00433 0.05306 -0.04329 165 4XX -0.03888 0.06595 0.00073 -0.03654 0.02557 166 4YY -0.01145 0.01175 -0.01599 -0.04073 -0.02548 167 4ZZ -0.02452 0.02210 -0.01626 -0.02946 -0.01942 168 4XY 0.01309 -0.03516 0.00560 0.01750 -0.00517 169 4XZ 0.02006 -0.05753 -0.01478 -0.00041 -0.03013 170 4YZ -0.02618 0.02760 0.00188 -0.00662 0.00983 171 21 C 1S -0.01248 0.00003 -0.01153 -0.01154 0.00002 172 2S 0.04226 0.00005 0.04499 0.01705 -0.00001 173 2PX 0.01569 -0.00015 0.04404 0.01695 -0.00004 174 2PY -0.00047 -0.21123 0.00015 0.00018 0.09593 175 2PZ -0.36568 0.00056 -0.04332 0.00075 0.00001 176 3S 0.03335 -0.00040 0.05051 0.02886 -0.00007 177 3PX -0.27480 0.00103 -0.03815 -0.01004 0.00008 178 3PY 0.00084 0.45171 -0.00029 -0.00046 -0.13085 179 3PZ 1.29113 -0.00225 0.15865 0.20105 -0.00024 180 4XX 0.04970 -0.00009 -0.01284 -0.00078 -0.00001 181 4YY -0.02526 0.00006 0.01310 0.03345 -0.00003 182 4ZZ -0.05578 0.00010 -0.00670 -0.03670 0.00005 183 4XY -0.00001 -0.01620 0.00000 -0.00002 -0.02521 184 4XZ -0.03194 0.00010 -0.01735 -0.01471 0.00001 185 4YZ 0.00001 0.00054 0.00001 0.00004 0.00611 186 22 H 1S -0.01646 0.00018 -0.07619 -0.06284 0.00005 187 2S 0.00494 0.00031 0.06602 0.07352 0.00000 188 23 H 1S -0.40202 0.00087 -0.09173 -0.21873 0.00030 189 2S -0.55110 0.00101 -0.05838 -0.05185 0.00001 81 82 83 84 85 V V V V V Eigenvalues -- 0.65947 0.68822 0.70221 0.72661 0.74489 1 1 C 1S -0.04792 0.01718 0.00211 0.00040 -0.00884 2 2S 0.12600 0.06672 -0.05072 0.08161 -0.02103 3 2PX -0.13528 -0.42308 -0.01476 0.13988 -0.29262 4 2PY 0.19562 -0.08430 -0.03355 0.00037 0.18728 5 2PZ -0.18961 -0.34864 -0.12028 0.07301 -0.04959 6 3S -0.50407 -0.34778 -0.03241 0.34919 -0.17209 7 3PX 0.29672 0.68406 -0.11827 -0.28189 0.51441 8 3PY -0.44225 -0.31203 -0.07580 -0.07519 0.00971 9 3PZ 0.28138 0.74937 0.29539 -0.35500 0.54287 10 4XX 0.01641 -0.01180 0.00416 0.00199 0.00637 11 4YY -0.04246 0.01024 -0.00547 0.01338 -0.02418 12 4ZZ -0.01837 0.01507 0.00471 0.00433 -0.00583 13 4XY 0.00518 0.00651 -0.00815 -0.00168 -0.00704 14 4XZ 0.05788 0.00047 0.02505 -0.01224 0.00588 15 4YZ -0.00054 -0.00240 -0.04823 0.04318 0.01866 16 2 C 1S 0.02398 0.01020 0.01285 0.00823 -0.00398 17 2S -0.21615 -0.01254 -0.15065 -0.17318 0.07432 18 2PX -0.08474 -0.00037 -0.06662 -0.58959 0.27544 19 2PY -0.17594 0.01329 -0.23173 0.08308 -0.13597 20 2PZ -0.20827 0.05981 -0.01376 0.05880 0.22738 21 3S 0.95009 0.32763 0.33860 0.47651 0.21072 22 3PX 0.18175 -0.07907 0.55842 1.32606 -0.55885 23 3PY 0.63647 0.05355 0.48385 -0.30694 0.41602 24 3PZ -0.05175 -0.42223 0.15715 -0.51539 0.02382 25 4XX -0.00015 -0.00199 -0.01483 0.02117 0.01915 26 4YY 0.03205 0.00554 0.02521 -0.04982 -0.01520 27 4ZZ -0.01363 0.00288 -0.00641 0.01238 0.01159 28 4XY 0.01092 -0.02181 -0.01519 0.00439 0.02595 29 4XZ -0.05939 -0.02624 0.00309 -0.00528 -0.01215 30 4YZ -0.01190 0.02135 -0.00198 -0.01396 -0.01007 31 3 C 1S -0.02401 -0.01020 0.01281 0.00826 0.00400 32 2S 0.21576 0.01287 -0.15056 -0.17297 -0.07505 33 2PX 0.08407 0.00022 -0.06679 -0.58914 -0.27611 34 2PY -0.17539 0.01285 0.23190 -0.08294 -0.13600 35 2PZ 0.20753 -0.05997 -0.01383 0.05926 -0.22606 36 3S -0.94838 -0.32857 0.33811 0.47713 -0.20963 37 3PX -0.18142 0.07905 0.55880 1.32577 0.56108 38 3PY 0.63342 0.05469 -0.48429 0.30655 0.41738 39 3PZ 0.05377 0.42227 0.15789 -0.51579 -0.02773 40 4XX 0.00011 0.00203 -0.01486 0.02125 -0.01906 41 4YY -0.03195 -0.00561 0.02520 -0.04984 0.01508 42 4ZZ 0.01356 -0.00284 -0.00642 0.01243 -0.01163 43 4XY 0.01096 -0.02184 0.01514 -0.00441 0.02596 44 4XZ 0.05930 0.02621 0.00313 -0.00535 0.01224 45 4YZ -0.01184 0.02134 0.00198 0.01394 -0.00995 46 4 C 1S 0.04790 -0.01720 0.00210 0.00040 0.00888 47 2S -0.12643 -0.06665 -0.05079 0.08161 0.02091 48 2PX 0.13512 0.42327 -0.01447 0.13935 0.29252 49 2PY 0.19561 -0.08420 0.03344 -0.00049 0.18704 50 2PZ 0.18974 0.34871 -0.11994 0.07272 0.04987 51 3S 0.50281 0.34808 -0.03274 0.34877 0.17470 52 3PX -0.29691 -0.68408 -0.11903 -0.28102 -0.51416 53 3PY -0.44222 -0.31233 0.07558 0.07536 0.01077 54 3PZ -0.28064 -0.74998 0.29504 -0.35382 -0.54409 55 4XX -0.01648 0.01182 0.00417 0.00200 -0.00639 56 4YY 0.04243 -0.01025 -0.00551 0.01339 0.02422 57 4ZZ 0.01831 -0.01509 0.00470 0.00430 0.00592 58 4XY 0.00514 0.00650 0.00815 0.00169 -0.00697 59 4XZ -0.05773 -0.00051 0.02503 -0.01220 -0.00593 60 4YZ -0.00046 -0.00248 0.04823 -0.04321 0.01854 61 5 H 1S -0.19281 0.06066 0.03747 -0.02386 -0.10139 62 2S 0.10309 -0.21452 -0.22899 0.13305 -0.00953 63 6 H 1S 0.19277 -0.06077 0.03742 -0.02396 0.10153 64 2S -0.10344 0.21487 -0.22891 0.13296 0.00978 65 7 C 1S 0.00393 -0.00900 0.00051 -0.01499 0.00034 66 2S -0.11142 -0.00383 -0.28692 -0.17723 0.35636 67 2PX 0.14430 0.22372 0.07418 0.07260 -0.31189 68 2PY -0.22138 -0.03597 0.16652 0.03648 0.40498 69 2PZ 0.08115 0.01095 -0.25402 0.15421 -0.18314 70 3S 0.89942 0.32583 0.83755 0.70698 -2.01368 71 3PX -0.39361 -0.74834 -0.34231 -0.03091 0.97945 72 3PY 1.01615 0.13594 -0.47452 -0.30227 -1.27356 73 3PZ 0.22852 0.23764 0.52271 -0.06731 -0.13444 74 4XX -0.03943 0.02213 0.04070 0.00742 0.02630 75 4YY 0.04284 0.00875 -0.00935 -0.01590 -0.05912 76 4ZZ -0.00575 -0.01289 -0.04714 -0.01618 0.01605 77 4XY 0.00667 0.00321 0.03757 0.01209 -0.01491 78 4XZ -0.01702 -0.01972 -0.00768 0.00608 -0.00696 79 4YZ 0.00855 -0.00547 0.00228 -0.00770 0.00117 80 8 H 1S 0.14071 -0.10103 0.01244 -0.08948 -0.01482 81 2S 0.38882 0.17497 -0.08800 -0.20454 -0.29085 82 9 C 1S -0.00393 0.00900 0.00050 -0.01501 -0.00035 83 2S 0.11112 0.00392 -0.28685 -0.17664 -0.35676 84 2PX -0.14389 -0.22363 0.07396 0.07228 0.31185 85 2PY -0.22069 -0.03594 -0.16676 -0.03684 0.40497 86 2PZ -0.08104 -0.01052 -0.25377 0.15349 0.18294 87 3S -0.90038 -0.32571 0.83571 0.70588 2.01443 88 3PX 0.39307 0.74879 -0.34141 -0.03084 -0.97994 89 3PY 1.01443 0.13609 0.47664 0.30218 -1.27358 90 3PZ -0.22771 -0.23822 0.52178 -0.06554 0.13404 91 4XX 0.03938 -0.02220 0.04068 0.00752 -0.02613 92 4YY -0.04296 -0.00874 -0.00944 -0.01591 0.05904 93 4ZZ 0.00587 0.01296 -0.04714 -0.01617 -0.01609 94 4XY 0.00667 0.00319 -0.03758 -0.01205 -0.01480 95 4XZ 0.01701 0.01973 -0.00765 0.00608 0.00709 96 4YZ 0.00837 -0.00546 -0.00227 0.00772 0.00139 97 10 H 1S -0.14023 0.10093 0.01240 -0.08962 0.01459 98 2S -0.38754 -0.17516 -0.08885 -0.20345 0.29045 99 11 H 1S -0.09441 -0.12889 0.06110 -0.10122 0.14176 100 2S -0.06718 0.01359 0.14067 -0.04823 -0.17960 101 12 H 1S 0.09464 0.12878 0.06136 -0.10115 -0.14213 102 2S 0.06836 -0.01395 0.14047 -0.04863 0.17914 103 13 C 1S 0.01883 -0.01041 0.00186 -0.02449 0.00054 104 2S -0.30514 0.11418 -0.05934 0.09948 -0.01192 105 2PX 0.32371 -0.02068 0.16812 -0.09236 0.15466 106 2PY 0.22212 -0.36835 0.08609 0.30764 0.06349 107 2PZ -0.23360 -0.01324 0.22214 0.10696 -0.05408 108 3S 1.05043 -0.44172 -0.33550 -0.94824 0.02197 109 3PX -1.12360 0.10553 -0.27924 0.30563 -0.56288 110 3PY -0.74504 1.11297 -0.20181 -0.71212 -0.54507 111 3PZ 0.84583 -0.13595 -0.55202 -0.31770 0.28062 112 4XX -0.01828 0.02767 0.02104 -0.03596 -0.01829 113 4YY 0.01647 -0.03550 -0.02761 -0.01591 0.00878 114 4ZZ -0.00357 0.00771 -0.02024 0.01854 0.01281 115 4XY -0.00289 0.00324 0.06721 -0.01660 0.00227 116 4XZ 0.01602 -0.01568 0.03799 0.04074 0.01628 117 4YZ 0.00432 0.00229 0.03283 -0.03011 -0.00465 118 14 H 1S 0.11337 -0.09435 -0.09642 0.00719 0.15116 119 2S 0.29951 -0.23427 -0.06168 -0.07239 0.18967 120 15 H 1S 0.13469 -0.07038 0.29519 -0.21745 0.00705 121 2S 0.30534 -0.21117 0.00983 0.11388 0.27818 122 16 C 1S -0.01884 0.01041 0.00187 -0.02448 -0.00061 123 2S 0.30531 -0.11412 -0.05944 0.09938 0.01194 124 2PX -0.32429 0.02073 0.16807 -0.09172 -0.15501 125 2PY 0.22250 -0.36838 -0.08661 -0.30751 0.06255 126 2PZ 0.23409 0.01286 0.22231 0.10668 0.05431 127 3S -1.04987 0.44180 -0.33464 -0.94812 -0.02450 128 3PX 1.12496 -0.10587 -0.27925 0.30366 0.56430 129 3PY -0.74618 1.11315 0.20355 0.71210 -0.54276 130 3PZ -0.84761 0.13696 -0.55226 -0.31661 -0.28121 131 4XX 0.01823 -0.02768 0.02109 -0.03596 0.01819 132 4YY -0.01631 0.03550 -0.02758 -0.01593 -0.00885 133 4ZZ 0.00352 -0.00768 -0.02031 0.01857 -0.01279 134 4XY -0.00299 0.00332 -0.06721 0.01658 0.00226 135 4XZ -0.01614 0.01568 0.03798 0.04076 -0.01614 136 4YZ 0.00440 0.00232 -0.03282 0.03012 -0.00457 137 17 H 1S -0.11357 0.09448 -0.09645 0.00743 -0.15127 138 2S -0.30047 0.23447 -0.06152 -0.07207 -0.18961 139 18 H 1S -0.13503 0.07012 0.29536 -0.21747 -0.00750 140 2S -0.30575 0.21130 0.01001 0.11428 -0.27821 141 19 O 1S -0.00283 0.00804 0.01357 0.00480 -0.00539 142 2S 0.07390 0.11215 -0.04400 0.00407 -0.05520 143 2PX 0.02427 0.14138 0.19716 0.06814 -0.06880 144 2PY -0.03398 0.08521 0.15271 0.00116 0.00217 145 2PZ -0.02821 0.14822 0.09278 0.02188 -0.02083 146 3S -0.21160 -0.64475 -0.49857 -0.15832 0.46534 147 3PX -0.01348 -0.16320 -0.30115 -0.13370 0.18187 148 3PY -0.06079 -0.12981 -0.18769 0.01657 0.11596 149 3PZ 0.02647 -0.03783 0.03208 0.06074 -0.12419 150 4XX 0.03078 0.01851 -0.06100 -0.01371 -0.01537 151 4YY 0.00658 0.03775 -0.00685 0.00303 0.00730 152 4ZZ 0.01129 0.02576 0.00999 0.01752 -0.03409 153 4XY -0.00701 0.00035 -0.01216 0.00896 0.02105 154 4XZ 0.00127 0.00499 0.03458 -0.00427 -0.02192 155 4YZ 0.01541 0.00613 0.00542 0.01986 -0.03987 156 20 O 1S 0.00283 -0.00805 0.01357 0.00480 0.00539 157 2S -0.07381 -0.11222 -0.04423 0.00413 0.05531 158 2PX -0.02415 -0.14152 0.19695 0.06813 0.06877 159 2PY -0.03360 0.08529 -0.15274 -0.00115 0.00220 160 2PZ 0.02815 -0.14835 0.09271 0.02193 0.02088 161 3S 0.21161 0.64527 -0.49773 -0.15855 -0.46580 162 3PX 0.01351 0.16343 -0.30098 -0.13373 -0.18195 163 3PY -0.06068 -0.12996 0.18742 -0.01653 0.11590 164 3PZ -0.02654 0.03780 0.03217 0.06055 0.12433 165 4XX -0.03075 -0.01847 -0.06107 -0.01373 0.01531 166 4YY -0.00653 -0.03779 -0.00689 0.00307 -0.00721 167 4ZZ -0.01126 -0.02579 0.00994 0.01752 0.03414 168 4XY -0.00707 0.00034 0.01210 -0.00896 0.02102 169 4XZ -0.00125 -0.00500 0.03455 -0.00431 0.02196 170 4YZ 0.01542 0.00610 -0.00541 -0.01982 -0.03990 171 21 C 1S 0.00000 -0.00001 -0.00804 -0.00979 0.00002 172 2S -0.00010 0.00004 -0.17581 0.05898 -0.00007 173 2PX -0.00005 -0.00006 0.03552 0.02058 0.00017 174 2PY -0.02557 0.15676 -0.00002 -0.00004 0.04681 175 2PZ -0.00013 -0.00007 0.13600 0.09844 0.00021 176 3S 0.00025 -0.00002 0.39060 -0.09040 0.00002 177 3PX -0.00007 0.00024 -0.34301 -0.07453 -0.00046 178 3PY -0.00633 -0.33074 -0.00005 0.00011 -0.17251 179 3PZ 0.00042 0.00028 -0.20079 -0.02303 -0.00048 180 4XX 0.00002 0.00001 -0.00918 0.02995 0.00008 181 4YY -0.00006 0.00000 0.00409 0.01142 -0.00003 182 4ZZ 0.00001 -0.00001 -0.01042 -0.04309 -0.00004 183 4XY 0.00623 -0.01327 0.00002 0.00000 0.01784 184 4XZ -0.00001 0.00001 -0.04743 -0.00209 0.00002 185 4YZ 0.00034 0.01485 0.00001 0.00001 0.00851 186 22 H 1S -0.00002 0.00005 -0.23674 -0.00116 0.00032 187 2S -0.00007 0.00018 -0.23373 -0.07889 -0.00066 188 23 H 1S -0.00001 -0.00010 -0.12330 -0.21940 -0.00009 189 2S -0.00032 -0.00022 0.10970 0.14255 0.00044 86 87 88 89 90 V V V V V Eigenvalues -- 0.77437 0.77591 0.80107 0.81623 0.83723 1 1 C 1S -0.02445 -0.00734 0.01745 0.00498 -0.00780 2 2S 0.25994 0.15421 -0.02622 -0.09592 0.09435 3 2PX 0.16741 0.05036 -0.07197 0.04908 -0.00901 4 2PY -0.22465 -0.08869 0.22527 -0.00284 -0.16654 5 2PZ -0.06798 -0.17899 -0.02997 0.06311 0.17583 6 3S -0.92652 -1.04199 -0.72249 -0.09232 -0.74008 7 3PX -0.23626 -0.31717 0.24916 -0.04930 0.00475 8 3PY 0.62341 0.29650 -0.76179 0.06155 0.36523 9 3PZ 0.09858 0.58538 0.72073 0.00207 -0.09503 10 4XX 0.02889 0.02148 0.00578 0.00487 0.03041 11 4YY -0.00483 0.00625 -0.03661 -0.01363 0.00279 12 4ZZ -0.01562 -0.03186 0.02463 -0.00335 -0.01778 13 4XY 0.02318 0.02831 -0.00234 0.01454 0.01637 14 4XZ 0.00727 -0.00817 -0.01956 -0.00601 0.00788 15 4YZ -0.01097 -0.07137 -0.00013 -0.00712 -0.01148 16 2 C 1S 0.01087 -0.00136 -0.01671 -0.00064 0.00637 17 2S 0.09252 -0.08397 0.12676 0.01032 -0.10671 18 2PX 0.02851 -0.08298 0.32169 -0.02382 0.05730 19 2PY 0.22307 -0.17913 0.07875 -0.12127 -0.25221 20 2PZ -0.47299 -0.36095 0.18655 0.04974 -0.05364 21 3S 0.06519 0.68988 -0.48200 -0.06223 0.14265 22 3PX -0.30058 0.06245 -1.31855 -0.10356 -0.22035 23 3PY -0.46197 0.78042 -0.00396 0.29033 0.44481 24 3PZ 1.02026 1.07707 -0.05741 0.12369 0.45844 25 4XX -0.01679 -0.01436 -0.03167 0.00069 0.00563 26 4YY 0.00617 0.00634 0.03081 0.00928 0.00626 27 4ZZ 0.02845 0.02283 -0.01145 -0.00715 -0.00204 28 4XY -0.00314 0.00161 -0.01623 0.00781 0.00071 29 4XZ -0.02537 0.00068 0.02042 -0.00393 0.00014 30 4YZ 0.03543 0.03397 0.00248 0.00089 -0.00506 31 3 C 1S 0.01090 -0.00134 0.01672 -0.00066 0.00614 32 2S 0.09211 -0.08390 -0.12656 0.01032 -0.10585 33 2PX 0.02826 -0.08326 -0.32175 -0.02355 0.06301 34 2PY -0.22311 0.17924 0.07907 0.12080 0.24910 35 2PZ -0.47330 -0.36097 -0.18677 0.04964 -0.05432 36 3S 0.06640 0.69033 0.48172 -0.06319 0.12756 37 3PX -0.29984 0.06398 1.31888 -0.10554 -0.24903 38 3PY 0.46190 -0.78059 -0.00471 -0.28937 -0.43991 39 3PZ 1.02045 1.07608 0.05873 0.12438 0.48021 40 4XX -0.01683 -0.01429 0.03168 0.00061 0.00451 41 4YY 0.00621 0.00634 -0.03085 0.00936 0.00730 42 4ZZ 0.02843 0.02282 0.01152 -0.00723 -0.00253 43 4XY 0.00320 -0.00161 -0.01622 -0.00782 -0.00095 44 4XZ -0.02535 0.00067 -0.02043 -0.00392 0.00088 45 4YZ -0.03544 -0.03400 0.00243 -0.00092 0.00486 46 4 C 1S -0.02442 -0.00727 -0.01746 0.00499 -0.00833 47 2S 0.25996 0.15408 0.02633 -0.09589 0.09980 48 2PX 0.16766 0.05082 0.07203 0.04898 -0.01301 49 2PY 0.22514 0.08941 0.22537 0.00281 0.16189 50 2PZ -0.06815 -0.17915 0.02994 0.06311 0.17814 51 3S -0.92653 -1.04146 0.72138 -0.09272 -0.76078 52 3PX -0.23673 -0.31774 -0.24942 -0.04870 0.01479 53 3PY -0.62389 -0.29704 -0.76196 -0.06166 -0.36744 54 3PZ 0.09873 0.58576 -0.72035 0.00218 -0.09838 55 4XX 0.02889 0.02148 -0.00575 0.00487 0.03068 56 4YY -0.00479 0.00631 0.03662 -0.01366 0.00226 57 4ZZ -0.01561 -0.03183 -0.02469 -0.00331 -0.01735 58 4XY -0.02316 -0.02831 -0.00236 -0.01455 -0.01640 59 4XZ 0.00727 -0.00820 0.01955 -0.00606 0.00729 60 4YZ 0.01101 0.07139 -0.00009 0.00715 0.01174 61 5 H 1S -0.12629 0.09879 0.01172 0.07971 -0.05083 62 2S 0.21734 -0.27716 -0.47059 -0.04730 0.24237 63 6 H 1S -0.12607 0.09907 -0.01182 0.07979 -0.05251 64 2S 0.21711 -0.27756 0.47050 -0.04737 0.24925 65 7 C 1S 0.00510 -0.01301 0.00825 0.01230 0.00435 66 2S 0.07270 0.12222 -0.06694 0.16305 0.19309 67 2PX 0.07996 -0.00567 0.14336 -0.25832 -0.23760 68 2PY 0.02551 0.17973 -0.44409 0.03602 0.00936 69 2PZ 0.16078 0.23399 -0.09868 0.01998 -0.10736 70 3S 0.03164 0.42933 0.92815 -0.27541 -0.46732 71 3PX 0.07699 0.06187 -0.57635 0.42595 0.35718 72 3PY -0.01588 -0.66991 1.69092 -0.04594 0.07300 73 3PZ -0.12122 -0.35944 0.04431 -0.16133 0.08556 74 4XX -0.01771 -0.03219 -0.01427 -0.00986 0.00433 75 4YY 0.01132 0.04302 0.07161 0.01540 0.02273 76 4ZZ 0.02128 -0.02047 -0.02399 0.02570 -0.01004 77 4XY -0.01149 0.06280 0.00626 0.03568 0.03165 78 4XZ -0.04541 0.03661 0.01438 -0.02788 0.02197 79 4YZ 0.04005 -0.02973 -0.01856 -0.03864 -0.04579 80 8 H 1S 0.24994 -0.25400 -0.16922 -0.06702 -0.14091 81 2S -0.22950 -0.17677 0.64270 0.03361 0.37786 82 9 C 1S 0.00512 -0.01307 -0.00826 0.01232 0.00491 83 2S 0.07169 0.12205 0.06700 0.16274 0.18763 84 2PX 0.08059 -0.00515 -0.14347 -0.25806 -0.23851 85 2PY -0.02443 -0.17892 -0.44410 -0.03602 -0.01343 86 2PZ 0.16091 0.23275 0.09861 0.02044 -0.09388 87 3S 0.03699 0.43485 -0.92789 -0.27469 -0.47801 88 3PX 0.07517 0.05814 0.57692 0.42552 0.36913 89 3PY 0.01201 0.66430 1.69098 0.04586 -0.04151 90 3PZ -0.12021 -0.35409 -0.04323 -0.16288 0.03554 91 4XX -0.01779 -0.03213 0.01426 -0.00989 0.00412 92 4YY 0.01153 0.04320 -0.07161 0.01536 0.02176 93 4ZZ 0.02120 -0.02050 0.02403 0.02574 -0.01027 94 4XY 0.01147 -0.06280 0.00617 -0.03565 -0.03143 95 4XZ -0.04536 0.03654 -0.01433 -0.02791 0.02194 96 4YZ -0.04002 0.02981 -0.01865 0.03863 0.04562 97 10 H 1S 0.25001 -0.25396 0.16911 -0.06678 -0.13824 98 2S -0.22835 -0.17281 -0.64217 0.03269 0.34032 99 11 H 1S 0.12373 0.01981 -0.00264 -0.02870 -0.05589 100 2S -0.25485 0.34059 0.11450 0.16121 0.22634 101 12 H 1S 0.12336 0.01969 0.00245 -0.02898 -0.05767 102 2S -0.25449 0.34055 -0.11379 0.16219 0.23298 103 13 C 1S 0.01174 0.00943 0.00097 -0.00945 -0.00559 104 2S 0.12272 -0.00062 -0.00290 -0.09019 -0.16589 105 2PX 0.11682 0.03535 -0.05226 -0.14402 -0.13370 106 2PY -0.07519 -0.10641 0.24749 -0.03215 -0.05240 107 2PZ -0.01777 0.06471 0.38565 -0.05154 -0.04458 108 3S 0.16403 0.15682 0.07005 0.44601 0.68840 109 3PX -0.52441 -0.12045 0.43178 0.35554 0.30817 110 3PY 0.05969 0.28171 -1.12757 0.28728 0.40870 111 3PZ 0.18194 -0.27387 -1.28903 0.05016 -0.03988 112 4XX 0.00893 -0.00266 -0.05174 -0.01195 -0.00902 113 4YY 0.01116 0.00947 0.02226 0.01219 0.00501 114 4ZZ 0.02031 0.00251 0.02573 -0.01603 -0.01802 115 4XY -0.03916 0.02415 -0.00047 0.00085 0.02324 116 4XZ -0.01472 0.00079 0.00196 -0.02259 -0.02929 117 4YZ 0.02345 0.00566 -0.01030 -0.02478 -0.02102 118 14 H 1S 0.11216 0.06559 0.19472 -0.06244 -0.06347 119 2S 0.13509 -0.17681 -0.55923 -0.11394 -0.21574 120 15 H 1S 0.04124 0.10048 -0.19414 -0.16080 -0.10040 121 2S 0.26961 -0.00794 0.37487 -0.21401 -0.27535 122 16 C 1S 0.01173 0.00945 -0.00096 -0.00946 -0.00583 123 2S 0.12267 -0.00086 0.00291 -0.09007 -0.16083 124 2PX 0.11674 0.03553 0.05203 -0.14436 -0.14394 125 2PY 0.07545 0.10673 0.24770 0.03165 0.04512 126 2PZ -0.01782 0.06499 -0.38559 -0.05126 -0.05276 127 3S 0.16429 0.15713 -0.06972 0.44557 0.67657 128 3PX -0.52410 -0.12097 -0.43103 0.35713 0.34753 129 3PY -0.06095 -0.28366 -1.12849 -0.28514 -0.37151 130 3PZ 0.18213 -0.27439 1.28857 0.04849 -0.02838 131 4XX 0.00891 -0.00258 0.05173 -0.01198 -0.00903 132 4YY 0.01117 0.00941 -0.02223 0.01222 0.00590 133 4ZZ 0.02031 0.00247 -0.02572 -0.01604 -0.01849 134 4XY 0.03918 -0.02415 -0.00040 -0.00085 -0.02334 135 4XZ -0.01475 0.00079 -0.00197 -0.02256 -0.02893 136 4YZ -0.02347 -0.00565 -0.01025 0.02477 0.02067 137 17 H 1S 0.11198 0.06542 -0.19456 -0.06249 -0.06763 138 2S 0.13492 -0.17736 0.55877 -0.11417 -0.19518 139 18 H 1S 0.04117 0.10059 0.19395 -0.16084 -0.09975 140 2S 0.26937 -0.00824 -0.37487 -0.21400 -0.28938 141 19 O 1S -0.00193 0.00516 -0.00411 0.00605 0.00182 142 2S -0.07988 0.16125 -0.00734 -0.16454 -0.03480 143 2PX 0.13055 -0.11921 -0.01493 0.15482 -0.04847 144 2PY -0.08028 0.13591 0.02930 0.11739 0.07992 145 2PZ -0.03096 0.07570 0.00033 -0.04286 -0.06412 146 3S 0.22294 -0.26442 0.00313 0.32500 0.20281 147 3PX -0.02069 -0.04575 0.10974 -0.12580 0.21240 148 3PY 0.10049 0.02835 -0.13129 -0.14164 -0.06169 149 3PZ 0.08922 -0.06067 -0.01630 -0.04926 0.14560 150 4XX -0.00847 0.06765 0.01157 0.02250 0.00476 151 4YY -0.01850 0.03051 -0.03827 -0.09662 -0.04711 152 4ZZ -0.04059 0.05577 0.00349 -0.06823 0.01872 153 4XY 0.00805 -0.03408 -0.03141 -0.03382 -0.00186 154 4XZ 0.00208 -0.03936 0.00099 -0.02778 -0.04163 155 4YZ -0.00463 0.03853 0.00443 -0.02096 0.03144 156 20 O 1S -0.00193 0.00520 0.00411 0.00605 0.00167 157 2S -0.07962 0.16146 0.00739 -0.16454 -0.03652 158 2PX 0.13069 -0.11899 0.01502 0.15491 -0.04759 159 2PY 0.08028 -0.13599 0.02934 -0.11737 -0.08037 160 2PZ -0.03095 0.07557 -0.00027 -0.04291 -0.06147 161 3S 0.22165 -0.26673 -0.00302 0.32510 0.21557 162 3PX -0.02096 -0.04676 -0.10975 -0.12566 0.21660 163 3PY -0.10020 -0.02760 -0.13133 0.14165 0.05874 164 3PZ 0.08931 -0.06048 0.01621 -0.04913 0.14511 165 4XX -0.00838 0.06767 -0.01150 0.02254 0.00456 166 4YY -0.01851 0.03057 0.03824 -0.09664 -0.04740 167 4ZZ -0.04049 0.05585 -0.00348 -0.06825 0.01780 168 4XY -0.00797 0.03422 -0.03138 0.03384 0.00129 169 4XZ 0.00213 -0.03926 -0.00105 -0.02773 -0.04169 170 4YZ 0.00455 -0.03861 0.00445 0.02092 -0.03133 171 21 C 1S -0.03700 0.03283 -0.00001 -0.04441 -0.01008 172 2S 0.08998 0.36764 0.00019 0.18672 0.25893 173 2PX 0.10231 -0.13163 -0.00007 -0.40352 0.46659 174 2PY -0.00006 0.00019 -0.00182 0.00005 -0.00067 175 2PZ 0.28212 -0.29134 0.00001 -0.24079 0.61837 176 3S -0.09653 -0.79150 -0.00031 -0.18252 -0.41805 177 3PX -0.51234 0.79550 0.00012 0.87781 -0.94592 178 3PY 0.00012 -0.00041 -0.06145 0.00003 0.00159 179 3PZ -0.51487 0.54687 -0.00004 0.22919 -1.56784 180 4XX -0.04806 0.01625 -0.00006 -0.17687 0.04121 181 4YY -0.00651 0.08771 0.00003 0.08526 0.07734 182 4ZZ 0.00395 -0.00010 0.00004 0.07106 -0.08777 183 4XY 0.00002 0.00000 -0.00575 -0.00001 -0.00011 184 4XZ -0.02917 0.04691 0.00000 -0.00917 0.03467 185 4YZ 0.00000 0.00001 0.01287 0.00000 0.00000 186 22 H 1S -0.36642 0.26448 -0.00026 -0.82221 0.20599 187 2S -0.11910 0.65298 0.00038 1.32457 -0.97169 188 23 H 1S -0.18382 0.16798 0.00004 0.12852 -0.42528 189 2S 0.36797 -0.25501 -0.00004 -0.42653 1.57393 91 92 93 94 95 V V V V V Eigenvalues -- 0.83793 0.84857 0.84878 0.86325 0.86488 1 1 C 1S -0.01851 0.01251 -0.00921 0.02062 0.01635 2 2S 0.19631 -0.10521 -0.14340 -0.21068 0.06418 3 2PX -0.12942 0.05282 -0.30637 0.19457 0.23172 4 2PY 0.16401 0.06100 -0.50620 0.14689 0.02082 5 2PZ 0.07926 -0.04343 0.26233 -0.41316 -0.20262 6 3S -0.77705 0.12514 1.90964 -0.15670 -0.54638 7 3PX 0.30247 -0.15972 1.42651 -0.62681 -0.34232 8 3PY 0.04950 0.00370 1.99456 -0.86513 0.19674 9 3PZ -0.08549 0.14700 -1.54276 1.23912 0.57734 10 4XX 0.00968 0.01108 -0.01600 -0.01426 -0.02972 11 4YY -0.01817 -0.01067 0.07117 -0.04319 0.00002 12 4ZZ 0.01450 -0.00266 -0.02287 0.00774 0.04116 13 4XY 0.00064 0.02329 0.00833 0.01905 0.03557 14 4XZ -0.01833 -0.02955 0.01026 -0.03292 0.01081 15 4YZ -0.00775 -0.01837 -0.00539 -0.04361 -0.06169 16 2 C 1S -0.00839 -0.00962 0.01178 0.02344 0.00743 17 2S 0.02591 -0.05847 0.00176 -0.26384 0.00043 18 2PX 0.18946 -0.12966 0.22478 -0.00056 0.01666 19 2PY 0.08923 0.09879 0.29533 0.24731 -0.03638 20 2PZ -0.01979 -0.07655 -0.11960 -0.06706 -0.11045 21 3S -0.46036 0.35277 -1.28767 0.78778 0.48646 22 3PX -0.93324 0.08793 -1.20321 -0.15451 -0.13803 23 3PY -0.11139 -0.13052 -1.39693 -0.26317 0.05934 24 3PZ 0.75778 0.08552 0.03542 0.07512 0.56107 25 4XX -0.03807 -0.01140 0.01614 -0.05256 0.03645 26 4YY 0.03444 -0.01107 -0.00041 0.08053 -0.01418 27 4ZZ -0.01419 0.00831 -0.04161 -0.04456 0.00558 28 4XY 0.00654 -0.00394 0.03120 0.00675 -0.03781 29 4XZ 0.02552 -0.00179 0.00304 0.00669 -0.03325 30 4YZ 0.00578 -0.00164 -0.00343 0.04494 0.02180 31 3 C 1S 0.00858 -0.01026 -0.01122 -0.02345 0.00737 32 2S -0.02817 -0.05839 0.00148 0.26407 0.00117 33 2PX -0.18737 -0.14165 -0.21728 0.00066 0.01646 34 2PY 0.09575 -0.08214 0.30082 0.24729 0.03713 35 2PZ 0.01934 -0.06981 0.12356 0.06768 -0.11019 36 3S 0.45986 0.42367 1.26607 -0.79018 0.48362 37 3PX 0.92642 0.15416 1.19684 0.15434 -0.13653 38 3PY -0.12114 0.05257 -1.40300 -0.26323 -0.05940 39 3PZ -0.74786 0.08427 -0.03928 -0.07719 0.55937 40 4XX 0.03818 -0.01222 -0.01548 0.05246 0.03666 41 4YY -0.03413 -0.01107 0.00106 -0.08039 -0.01447 42 4ZZ 0.01403 0.01062 0.04111 0.04449 0.00572 43 4XY 0.00648 0.00568 0.03092 0.00668 0.03787 44 4XZ -0.02549 -0.00195 -0.00293 -0.00661 -0.03326 45 4YZ 0.00598 0.00146 -0.00352 0.04497 -0.02165 46 4 C 1S 0.01830 0.01297 0.00851 -0.02067 0.01630 47 2S -0.19397 -0.09676 0.14918 0.21041 0.06454 48 2PX 0.12839 0.06961 0.30327 -0.19552 0.23115 49 2PY 0.16849 -0.08881 -0.50172 0.14675 -0.01984 50 2PZ -0.07345 -0.05772 -0.25950 0.41388 -0.20125 51 3S 0.75928 0.01844 -1.91504 0.15872 -0.54358 52 3PX -0.30049 -0.23817 -1.41627 0.62864 -0.33998 53 3PY 0.04016 0.10562 1.99051 -0.86381 -0.20033 54 3PZ 0.08034 0.23205 1.53305 -1.24116 0.57240 55 4XX -0.00881 0.01198 0.01537 0.01429 -0.02966 56 4YY 0.01822 -0.01458 -0.07044 0.04321 0.00016 57 4ZZ -0.01493 -0.00139 0.02298 -0.00783 0.04114 58 4XY 0.00026 -0.02276 0.00962 0.01913 -0.03552 59 4XZ 0.01853 -0.03005 -0.00858 0.03293 0.01090 60 4YZ -0.00763 0.01802 -0.00635 -0.04373 0.06152 61 5 H 1S -0.06252 0.12192 -0.16115 0.32081 0.24777 62 2S 0.22640 -0.27384 1.40326 -1.28160 -0.46044 63 6 H 1S 0.06067 0.13037 0.15417 -0.32141 0.24672 64 2S -0.21822 -0.35022 -1.38591 1.28284 -0.45595 65 7 C 1S 0.01922 -0.01162 0.00730 0.00005 -0.01133 66 2S -0.19380 0.15510 0.02650 -0.00386 0.22613 67 2PX -0.03223 0.14653 0.01739 -0.05429 -0.00850 68 2PY 0.12261 -0.07412 0.07041 0.32556 -0.20779 69 2PZ 0.45799 -0.04065 0.03100 0.15314 -0.30827 70 3S -0.32022 -0.22673 0.09121 -0.49681 -0.76349 71 3PX 0.38756 -0.09939 -0.01540 0.28118 -0.08674 72 3PY -1.03933 0.18068 0.33645 -0.99068 0.56260 73 3PZ -1.69293 0.09637 -0.16226 -0.45212 0.60014 74 4XX -0.00563 -0.03108 -0.02919 -0.01748 0.02262 75 4YY -0.02892 0.00923 0.00177 -0.04161 -0.00481 76 4ZZ -0.01144 0.02301 0.03578 0.02391 0.01433 77 4XY -0.00607 -0.00059 -0.00811 -0.00870 0.02310 78 4XZ 0.00152 0.00492 -0.00890 -0.02001 0.01176 79 4YZ 0.00490 -0.02675 0.00663 0.02076 -0.05354 80 8 H 1S 0.07555 -0.05143 0.18426 0.22494 -0.19657 81 2S -1.25633 0.19531 -0.05934 -0.72009 0.90559 82 9 C 1S -0.01903 -0.01200 -0.00664 0.00004 -0.01135 83 2S 0.19950 0.15307 -0.03449 0.00369 0.22645 84 2PX 0.02494 0.14535 -0.02585 0.05368 -0.00846 85 2PY 0.12226 0.07825 0.06638 0.32500 0.20884 86 2PZ -0.46116 -0.04231 -0.02898 -0.15219 -0.30924 87 3S 0.30682 -0.23014 -0.07973 0.49806 -0.76270 88 3PX -0.37611 -0.09859 0.02139 -0.28012 -0.08687 89 3PY -1.04138 -0.16280 0.34560 -0.98927 -0.56599 90 3PZ 1.69445 0.10519 0.15743 0.44977 0.60308 91 4XX 0.00575 -0.02938 0.03094 0.01755 0.02268 92 4YY 0.02962 0.00912 -0.00224 0.04167 -0.00474 93 4ZZ 0.01117 0.02097 -0.03702 -0.02398 0.01433 94 4XY -0.00698 0.00014 -0.00814 -0.00859 -0.02312 95 4XZ -0.00103 0.00544 0.00861 0.01984 0.01181 96 4YZ 0.00616 0.02710 0.00526 0.02072 0.05360 97 10 H 1S -0.07908 -0.06174 -0.18154 -0.22434 -0.19729 98 2S 1.26553 0.19861 0.04982 0.71753 0.90865 99 11 H 1S -0.05442 -0.01680 -0.20656 -0.28595 -0.06294 100 2S 0.19032 -0.07006 0.78494 0.71060 0.06617 101 12 H 1S 0.05316 -0.00522 0.20708 0.28644 -0.06201 102 2S -0.18488 -0.11388 -0.77905 -0.71075 0.06420 103 13 C 1S -0.00853 -0.00510 -0.00700 0.00115 -0.01042 104 2S 0.17020 0.13302 0.03698 0.06223 0.47106 105 2PX -0.36425 -0.31606 0.08261 0.19057 0.20222 106 2PY 0.23785 0.05775 0.11719 0.11938 0.16036 107 2PZ -0.30905 -0.49506 0.24457 0.20210 -0.01176 108 3S -0.37021 -0.36468 -0.70345 -0.00837 -0.80385 109 3PX 1.37431 0.43860 0.00431 -0.48083 -0.43551 110 3PY -1.22709 -0.17092 -0.63018 -0.37731 -0.24383 111 3PZ 0.50162 0.70479 -1.22889 -0.81994 0.09894 112 4XX -0.00032 0.06004 0.01922 -0.00361 -0.02234 113 4YY 0.03045 0.01422 0.01440 0.01377 0.07231 114 4ZZ -0.01565 -0.06141 -0.05431 0.00299 0.02022 115 4XY 0.00403 0.05332 -0.00363 -0.01955 -0.07857 116 4XZ 0.00988 0.02994 0.05925 -0.00552 -0.00499 117 4YZ 0.01191 0.10467 0.00225 0.00675 0.02521 118 14 H 1S -0.14689 -0.44898 -0.09317 -0.00054 -0.04810 119 2S 0.74765 1.03350 -0.26573 -0.42452 0.26540 120 15 H 1S 0.02009 0.37031 0.12667 -0.08434 -0.33076 121 2S -0.52544 -0.75985 0.25331 0.61975 0.73846 122 16 C 1S 0.00837 -0.00471 0.00727 -0.00111 -0.01041 123 2S -0.17543 0.13080 -0.04432 -0.06392 0.47074 124 2PX 0.35976 -0.32078 -0.06516 -0.19114 0.20238 125 2PY 0.23938 -0.05114 0.12033 0.12010 -0.15964 126 2PZ 0.30708 -0.50863 -0.21676 -0.20147 -0.01166 127 3S 0.39068 -0.32532 0.72320 0.01208 -0.80392 128 3PX -1.36380 0.43946 -0.02792 0.48233 -0.43636 129 3PY -1.23846 0.13599 -0.63965 -0.37894 0.24064 130 3PZ -0.50135 0.77413 1.18769 0.81874 0.09968 131 4XX 0.00019 0.05895 -0.02256 0.00362 -0.02241 132 4YY -0.03039 0.01342 -0.01515 -0.01399 0.07229 133 4ZZ 0.01501 -0.05840 0.05766 -0.00302 0.02026 134 4XY 0.00326 -0.05345 -0.00067 -0.01978 0.07850 135 4XZ -0.01072 0.02664 -0.06086 0.00543 -0.00494 136 4YZ 0.01242 -0.10435 0.00807 0.00696 -0.02514 137 17 H 1S 0.14444 -0.44335 0.11808 0.00109 -0.04769 138 2S -0.75225 1.04831 0.20757 0.42243 0.26472 139 18 H 1S -0.02224 0.36299 -0.14723 0.08491 -0.33072 140 2S 0.51573 -0.77427 -0.21090 -0.62159 0.73803 141 19 O 1S -0.00500 -0.00067 -0.00245 -0.00057 0.00504 142 2S -0.05894 0.01963 0.04951 -0.06283 -0.02257 143 2PX 0.03266 -0.00692 -0.02724 -0.02001 -0.01060 144 2PY 0.01876 -0.00597 -0.04679 0.00293 0.08226 145 2PZ 0.09722 -0.01442 -0.07284 -0.05334 0.06943 146 3S 0.42655 -0.02126 -0.01174 0.18754 -0.07621 147 3PX 0.13713 0.04726 0.09834 0.02526 0.04388 148 3PY 0.09370 -0.01536 0.02680 0.07349 -0.23118 149 3PZ -0.01649 0.00972 0.02461 0.06628 -0.09497 150 4XX -0.00833 0.02066 0.03632 -0.01620 0.00345 151 4YY -0.01227 -0.00433 0.01467 0.00155 -0.01637 152 4ZZ -0.02823 0.00175 -0.00542 -0.03180 -0.00908 153 4XY 0.01909 -0.00466 0.00279 0.01811 0.00033 154 4XZ -0.00376 0.00637 0.00946 0.01713 0.00680 155 4YZ -0.00344 0.00467 -0.00925 -0.00914 -0.01100 156 20 O 1S 0.00505 -0.00054 0.00249 0.00057 0.00504 157 2S 0.05742 0.01688 -0.05063 0.06240 -0.02233 158 2PX -0.03356 -0.00528 0.02763 0.02026 -0.01060 159 2PY 0.01634 0.00337 -0.04715 0.00279 -0.08224 160 2PZ -0.09934 -0.01024 0.07349 0.05278 0.06942 161 3S -0.41975 -0.02072 0.01321 -0.18659 -0.07689 162 3PX -0.13130 0.04165 -0.10074 -0.02546 0.04378 163 3PY 0.09563 0.01690 0.02605 0.07342 0.23142 164 3PZ 0.02080 0.00828 -0.02506 -0.06569 -0.09514 165 4XX 0.00834 0.01861 -0.03739 0.01605 0.00351 166 4YY 0.01068 -0.00515 -0.01449 -0.00172 -0.01637 167 4ZZ 0.02861 0.00207 0.00531 0.03170 -0.00896 168 4XY 0.01907 0.00483 0.00253 0.01804 -0.00027 169 4XZ 0.00256 0.00584 -0.00988 -0.01721 0.00674 170 4YZ -0.00436 -0.00519 -0.00900 -0.00919 0.01099 171 21 C 1S -0.00021 0.00077 -0.00003 -0.00006 0.01797 172 2S 0.00359 0.00910 -0.00011 0.00031 -0.36079 173 2PX 0.00657 0.02485 -0.00056 -0.00018 0.21014 174 2PY 0.03564 -0.00002 -0.00051 0.00986 0.00004 175 2PZ 0.00910 0.05678 -0.00135 0.00025 -0.02429 176 3S -0.00568 -0.00642 -0.00004 -0.00074 0.93054 177 3PX -0.01344 -0.15022 0.00389 0.00078 -0.52640 178 3PY -0.07786 -0.00243 -0.08870 0.01767 0.00007 179 3PZ -0.02328 -0.12807 0.00285 -0.00056 -0.19027 180 4XX 0.00054 -0.00341 0.00007 0.00002 -0.01113 181 4YY 0.00114 0.00179 0.00001 0.00008 -0.02431 182 4ZZ -0.00133 0.00563 -0.00018 -0.00016 0.03760 183 4XY 0.00514 0.00058 0.02084 0.01018 0.00001 184 4XZ 0.00051 0.00043 0.00002 0.00003 0.01095 185 4YZ 0.00282 0.00007 0.00263 -0.00426 -0.00002 186 22 H 1S 0.00248 -0.03274 0.00082 -0.00012 0.09019 187 2S -0.01386 -0.08809 0.00225 0.00050 -0.63613 188 23 H 1S -0.00651 -0.00759 0.00006 -0.00081 0.29700 189 2S 0.02333 0.07989 -0.00159 0.00124 -0.31526 96 97 98 99 100 V V V V V Eigenvalues -- 0.88054 0.88423 0.89239 0.89327 0.90781 1 1 C 1S 0.01187 -0.00900 -0.01013 0.00232 -0.00892 2 2S -0.06880 0.09187 0.15256 -0.13970 0.26664 3 2PX -0.02383 -0.15517 -0.00613 -0.03810 -0.23953 4 2PY 0.29161 0.24040 -0.12765 -0.02430 -0.15004 5 2PZ -0.24969 0.44698 -0.09770 -0.11045 0.29270 6 3S 0.96886 0.40239 -0.89610 -0.20489 -0.55542 7 3PX -0.16103 0.59907 -0.24776 0.05617 0.55217 8 3PY -1.00320 -1.34650 0.63557 0.40134 0.49939 9 3PZ 0.60951 -2.31487 0.75703 0.11656 -0.84975 10 4XX -0.04157 0.02088 0.01371 -0.01225 0.00658 11 4YY 0.03329 -0.02557 0.02199 -0.04402 0.00227 12 4ZZ -0.00911 0.04144 -0.04402 0.02172 0.03248 13 4XY -0.02357 -0.01276 0.00217 0.06376 -0.03014 14 4XZ -0.01713 -0.02647 0.01435 -0.03949 0.02845 15 4YZ -0.00867 0.02426 0.00542 -0.04013 0.04545 16 2 C 1S -0.01704 -0.00923 -0.01978 0.00773 0.01148 17 2S 0.37147 -0.11159 0.26597 -0.06437 -0.03730 18 2PX -0.08611 -0.21929 -0.02582 0.01513 -0.06082 19 2PY -0.11755 0.19629 -0.47555 0.09259 0.37197 20 2PZ 0.00318 0.24505 -0.23664 -0.00289 -0.00990 21 3S -0.53395 -0.76238 -0.32931 0.06466 -0.00305 22 3PX 0.32912 1.05502 -0.52461 -0.39343 -0.01983 23 3PY 0.88249 -0.81496 1.42755 -0.31271 -0.99320 24 3PZ -0.51775 -1.75290 1.00178 0.50489 -0.00479 25 4XX -0.03011 -0.02021 0.01019 0.01655 -0.01614 26 4YY 0.02649 -0.00071 -0.06454 0.01110 0.04400 27 4ZZ 0.04058 -0.02196 0.07712 -0.04013 -0.04960 28 4XY 0.00546 0.01368 -0.03443 0.01648 0.01395 29 4XZ -0.00375 0.03088 -0.00357 -0.01031 -0.01670 30 4YZ -0.01119 -0.07115 0.01922 0.03827 -0.00911 31 3 C 1S -0.01700 0.00917 0.01996 0.00751 0.01143 32 2S 0.36943 0.11388 -0.26743 -0.06201 -0.03679 33 2PX -0.08708 0.21889 0.02638 0.01427 -0.06094 34 2PY 0.11470 0.19639 -0.47807 -0.08836 -0.37071 35 2PZ 0.00526 -0.24461 0.23676 -0.00484 -0.01047 36 3S -0.53561 0.75773 0.32975 0.06106 -0.00485 37 3PX 0.33554 -1.05365 0.51912 -0.39556 -0.02053 38 3PY -0.87288 -0.81811 1.43721 0.29951 0.98956 39 3PZ -0.52996 1.74944 -0.99559 0.51160 -0.00324 40 4XX -0.03033 0.02009 -0.00991 0.01657 -0.01616 41 4YY 0.02672 0.00097 0.06474 0.01051 0.04382 42 4ZZ 0.04020 0.02198 -0.07787 -0.03944 -0.04939 43 4XY -0.00563 0.01363 -0.03463 -0.01617 -0.01381 44 4XZ -0.00353 -0.03094 0.00337 -0.01030 -0.01665 45 4YZ 0.01162 -0.07115 0.01889 -0.03834 0.00914 46 4 C 1S 0.01186 0.00908 0.01011 0.00222 -0.00895 47 2S -0.06898 -0.09212 -0.15312 -0.13814 0.26735 48 2PX -0.02449 0.15454 0.00494 -0.03831 -0.23968 49 2PY -0.29314 0.23911 -0.12621 0.02483 0.15004 50 2PZ -0.24744 -0.44801 0.09842 -0.11089 0.29276 51 3S 0.97413 -0.39685 0.89043 -0.21339 -0.55846 52 3PX -0.15756 -0.59809 0.25085 0.05407 0.55203 53 3PY 1.01150 -1.34267 0.62774 -0.40384 -0.49903 54 3PZ 0.59629 2.31640 -0.76075 0.12067 -0.84975 55 4XX -0.04153 -0.02116 -0.01373 -0.01206 0.00664 56 4YY 0.03309 0.02567 -0.02254 -0.04395 0.00235 57 4ZZ -0.00876 -0.04130 0.04444 0.02140 0.03238 58 4XY 0.02362 -0.01273 0.00155 -0.06374 0.03014 59 4XZ -0.01733 0.02634 -0.01453 -0.03946 0.02850 60 4YZ 0.00860 0.02429 0.00560 0.04002 -0.04547 61 5 H 1S 0.02544 -0.11037 -0.01680 0.31607 -0.16510 62 2S -0.82105 0.77949 0.02118 -0.24732 1.04525 63 6 H 1S 0.02510 0.11094 0.01942 0.31596 -0.16520 64 2S -0.81766 -0.78293 -0.01782 -0.24691 1.04591 65 7 C 1S 0.00487 -0.00379 0.00768 0.01181 -0.00973 66 2S 0.35406 -0.19026 -0.11771 -0.32834 0.26576 67 2PX 0.00344 0.02907 -0.02185 -0.15025 0.04541 68 2PY -0.13731 0.09128 0.13728 0.22170 -0.13432 69 2PZ 0.08746 0.18257 0.31511 0.26990 -0.09141 70 3S -0.55669 0.42097 -0.21425 0.89395 -0.46187 71 3PX -0.08285 0.03881 0.46760 0.36827 -0.13921 72 3PY 0.28572 -0.41889 -0.87870 -0.51783 0.34416 73 3PZ 0.01748 -0.56154 -1.16333 -0.56813 0.33236 74 4XX 0.06696 -0.00524 -0.02809 -0.02960 0.01124 75 4YY 0.00584 -0.01546 -0.02788 -0.00853 0.00560 76 4ZZ 0.00101 -0.01064 0.01175 0.00477 0.02351 77 4XY 0.04327 -0.00062 -0.00509 -0.04324 0.06233 78 4XZ -0.05028 0.01065 -0.00686 -0.07116 -0.01957 79 4YZ 0.00583 0.00295 0.01691 0.04013 -0.04016 80 8 H 1S -0.01376 0.01595 0.17531 0.24348 -0.18266 81 2S 0.29994 -0.61940 -1.05580 -1.01328 0.62390 82 9 C 1S 0.00485 0.00385 -0.00760 0.01186 -0.00970 83 2S 0.35252 0.19201 0.11447 -0.33007 0.26440 84 2PX 0.00347 -0.02950 0.02029 -0.15021 0.04516 85 2PY 0.13710 0.09186 0.13513 -0.22362 0.13348 86 2PZ 0.08803 -0.18202 -0.31344 0.27351 -0.08987 87 3S -0.55217 -0.42316 0.22311 0.89372 -0.46007 88 3PX -0.08340 -0.03838 -0.46386 0.37213 -0.13736 89 3PY -0.28561 -0.42021 -0.87406 0.52786 -0.34031 90 3PZ 0.01623 0.56134 1.15904 -0.58053 0.32765 91 4XX 0.06695 0.00556 0.02762 -0.02994 0.01115 92 4YY 0.00584 0.01550 0.02786 -0.00883 0.00541 93 4ZZ 0.00085 0.01070 -0.01168 0.00489 0.02352 94 4XY -0.04322 -0.00087 -0.00474 0.04332 -0.06226 95 4XZ -0.05018 -0.01114 0.00618 -0.07122 -0.01965 96 4YZ -0.00581 0.00285 0.01665 -0.04032 0.04004 97 10 H 1S -0.01386 -0.01560 -0.17351 0.24554 -0.18153 98 2S 0.29802 0.61990 1.04689 -1.02522 0.61828 99 11 H 1S 0.00177 -0.03579 0.28923 0.05355 0.35158 100 2S 0.64625 0.44655 -1.29856 -0.26622 -0.92539 101 12 H 1S 0.00030 0.03626 -0.28744 0.05628 0.35233 102 2S 0.65353 -0.44462 1.29095 -0.27806 -0.92888 103 13 C 1S 0.01788 -0.00440 -0.00528 -0.02055 0.00059 104 2S 0.07104 0.19839 0.07288 -0.12617 0.04480 105 2PX -0.01597 0.36636 0.10826 -0.03534 -0.05028 106 2PY -0.07356 -0.13693 0.07652 -0.01920 -0.06144 107 2PZ -0.04615 0.13387 0.37872 0.01788 0.12118 108 3S -0.52466 -0.35692 0.08157 0.78728 0.23908 109 3PX 0.22632 -1.35691 -0.05983 -0.06451 -0.11363 110 3PY -0.04369 1.12340 -0.73736 0.31374 0.06355 111 3PZ 0.06024 -0.10074 -1.19490 0.06376 -0.23089 112 4XX 0.02368 -0.02710 -0.02260 -0.02720 0.00031 113 4YY -0.01315 0.00000 0.00754 0.01666 0.00496 114 4ZZ 0.00633 0.05033 0.02663 -0.02075 0.00715 115 4XY -0.01731 -0.03306 0.01667 0.00615 0.03103 116 4XZ 0.01531 -0.03455 -0.03813 -0.02820 -0.03261 117 4YZ -0.05436 0.00731 -0.03097 0.03617 0.01482 118 14 H 1S 0.25420 0.14953 0.06222 -0.22417 -0.04632 119 2S -0.05784 -0.40362 -0.73676 0.06069 -0.18451 120 15 H 1S 0.12505 -0.26388 -0.20016 -0.17293 0.06492 121 2S -0.08645 0.89478 0.63920 -0.05729 0.02632 122 16 C 1S 0.01786 0.00445 0.00502 -0.02062 0.00054 123 2S 0.07219 -0.19790 -0.07401 -0.12492 0.04600 124 2PX -0.01415 -0.36624 -0.10835 -0.03357 -0.04951 125 2PY 0.07434 -0.13667 0.07673 0.01873 0.06103 126 2PZ -0.04653 -0.13384 -0.37767 0.02164 0.12214 127 3S -0.52759 0.35489 -0.07170 0.78735 0.23752 128 3PX 0.21903 1.35704 0.05763 -0.06790 -0.11506 129 3PY 0.03639 1.12386 -0.74111 -0.30911 -0.06198 130 3PZ 0.06243 0.10122 1.19392 0.05288 -0.23405 131 4XX 0.02359 0.02719 0.02224 -0.02749 0.00026 132 4YY -0.01316 -0.00002 -0.00724 0.01675 0.00502 133 4ZZ 0.00655 -0.05031 -0.02686 -0.02037 0.00729 134 4XY 0.01759 -0.03293 0.01645 -0.00625 -0.03102 135 4XZ 0.01519 0.03450 0.03765 -0.02865 -0.03285 136 4YZ 0.05421 0.00757 -0.03155 -0.03588 -0.01475 137 17 H 1S 0.25464 -0.14860 -0.06550 -0.22326 -0.04645 138 2S -0.05790 0.40345 0.73684 0.05318 -0.18626 139 18 H 1S 0.12401 0.26397 0.19804 -0.17549 0.06361 140 2S -0.08274 -0.89450 -0.63845 -0.04921 0.02980 141 19 O 1S 0.01298 -0.00098 -0.00465 -0.00364 0.01199 142 2S -0.12915 -0.00375 0.00754 -0.21768 -0.06970 143 2PX 0.16561 0.07183 0.02309 -0.02494 0.07938 144 2PY 0.13245 -0.01867 0.00071 0.16161 0.24092 145 2PZ -0.15193 0.08601 0.03873 -0.16679 -0.01361 146 3S -0.05171 0.02071 0.25088 0.26651 -0.17518 147 3PX -0.22792 -0.06340 0.10524 0.11060 -0.17253 148 3PY -0.36139 0.05337 0.07964 -0.15817 -0.46460 149 3PZ 0.12359 -0.02292 -0.02526 0.15027 -0.04800 150 4XX -0.04315 -0.01039 0.00698 -0.07739 -0.01055 151 4YY -0.07697 -0.00099 0.01373 -0.05492 -0.04997 152 4ZZ 0.00412 0.00575 -0.01663 -0.08988 -0.01245 153 4XY 0.04492 0.00852 0.02223 0.03830 0.01331 154 4XZ -0.02638 0.00610 -0.00544 0.02364 -0.00820 155 4YZ 0.01061 0.00983 -0.00218 -0.02182 0.01616 156 20 O 1S 0.01298 0.00106 0.00462 -0.00368 0.01198 157 2S -0.12920 0.00246 -0.00963 -0.21749 -0.06976 158 2PX 0.16594 -0.07081 -0.02351 -0.02447 0.07981 159 2PY -0.13218 -0.02001 -0.00127 -0.16147 -0.24089 160 2PZ -0.15157 -0.08724 -0.03992 -0.16634 -0.01331 161 3S -0.05215 -0.02061 -0.24860 0.26833 -0.17446 162 3PX -0.22844 0.06209 -0.10413 0.11120 -0.17280 163 3PY 0.36106 0.05626 0.08154 0.15719 0.46431 164 3PZ 0.12364 0.02384 0.02614 0.15019 -0.04797 165 4XX -0.04319 0.00997 -0.00768 -0.07728 -0.01057 166 4YY -0.07704 0.00036 -0.01425 -0.05475 -0.04991 167 4ZZ 0.00419 -0.00592 0.01569 -0.09001 -0.01255 168 4XY -0.04490 0.00815 0.02192 -0.03856 -0.01340 169 4XZ -0.02632 -0.00619 0.00574 0.02363 -0.00817 170 4YZ -0.01072 0.00979 -0.00204 0.02182 -0.01619 171 21 C 1S -0.02894 -0.00009 -0.00003 -0.01616 0.01093 172 2S -0.27546 -0.00173 -0.00344 -0.69067 -0.30474 173 2PX -0.00529 0.00030 0.00120 0.22653 0.02851 174 2PY -0.00001 -0.00330 0.02111 -0.00010 0.00006 175 2PZ 0.03919 0.00000 -0.00058 -0.08484 -0.20105 176 3S 0.70168 0.00430 0.00848 1.67987 0.88287 177 3PX 0.45271 0.00100 -0.00138 -0.20479 0.33176 178 3PY -0.00007 0.03770 -0.08782 0.00040 -0.00007 179 3PZ -0.18276 -0.00076 -0.00025 -0.04561 0.20781 180 4XX 0.04010 0.00013 0.00001 0.00694 0.01208 181 4YY 0.02071 0.00001 -0.00022 -0.04847 0.01975 182 4ZZ -0.12052 -0.00040 -0.00012 -0.04684 -0.01474 183 4XY -0.00001 -0.00147 0.00508 -0.00004 -0.00003 184 4XZ 0.05849 0.00021 0.00003 0.01005 0.04253 185 4YZ 0.00006 -0.00580 0.00143 -0.00001 0.00000 186 22 H 1S 0.16596 0.00082 0.00115 0.24080 0.18269 187 2S -0.20924 -0.00174 -0.00394 -0.76741 -0.15197 188 23 H 1S -0.38634 -0.00101 0.00057 -0.01269 0.15919 189 2S 0.30916 0.00055 -0.00201 -0.30807 -0.45521 101 102 103 104 105 V V V V V Eigenvalues -- 0.93824 0.94483 0.95440 0.96256 0.98252 1 1 C 1S -0.00510 -0.00184 -0.00272 -0.00027 -0.01522 2 2S 0.35298 -0.19203 -0.03518 0.37533 -0.54222 3 2PX 0.05209 0.20319 -0.00891 0.06607 -0.04409 4 2PY -0.19753 0.05440 0.16691 -0.22021 -0.20632 5 2PZ 0.09678 -0.18624 0.06945 -0.06728 -0.15913 6 3S -0.82012 0.32466 0.09057 -0.90644 2.26049 7 3PX -0.09541 -0.30971 0.16523 -0.52415 -0.37703 8 3PY 0.33985 0.01184 -0.93625 2.05950 1.79826 9 3PZ -0.15772 0.28505 -0.55569 1.06946 1.17915 10 4XX 0.02570 -0.00425 -0.00208 0.01419 -0.02768 11 4YY 0.03805 -0.02838 -0.02285 0.03725 0.01572 12 4ZZ -0.02061 0.00893 0.00565 -0.00425 -0.06546 13 4XY -0.01793 0.00164 0.00537 -0.00278 -0.02686 14 4XZ 0.01524 -0.00288 -0.01980 0.01736 0.03916 15 4YZ 0.05531 -0.03639 0.00751 -0.01177 0.02544 16 2 C 1S 0.00173 -0.00522 -0.00407 0.01510 -0.01753 17 2S 0.27650 -0.39967 -0.00921 -0.23371 -0.36176 18 2PX -0.03280 -0.02001 -0.01734 0.04268 -0.01373 19 2PY -0.31262 0.23911 -0.02076 0.23453 0.10565 20 2PZ -0.10927 -0.03279 0.13769 -0.24507 0.09268 21 3S -0.60658 1.12714 -0.35290 1.77622 1.88605 22 3PX 0.07651 0.17437 0.08465 -0.39375 0.08114 23 3PY 0.35909 -0.50657 0.02349 -0.59478 -0.25759 24 3PZ 0.19272 -0.00435 -0.90688 1.91904 0.21763 25 4XX 0.01055 -0.01832 0.02620 -0.06114 -0.00319 26 4YY -0.04852 -0.01233 -0.01849 0.01133 -0.08255 27 4ZZ 0.08525 -0.02112 -0.01821 0.06066 0.04211 28 4XY -0.02746 -0.00866 0.03520 -0.03290 -0.03329 29 4XZ -0.00727 0.03068 -0.01331 -0.04195 0.00787 30 4YZ -0.00589 0.01040 0.00736 -0.02362 -0.03154 31 3 C 1S 0.00172 -0.00520 0.00408 -0.01510 0.01754 32 2S 0.27647 -0.39999 0.00893 0.23334 0.36216 33 2PX -0.03291 -0.01991 0.01751 -0.04266 0.01381 34 2PY 0.31247 -0.23943 -0.02069 0.23420 0.10546 35 2PZ -0.10879 -0.03295 -0.13757 0.24519 -0.09251 36 3S -0.60692 1.12851 0.35291 -1.77478 -1.88699 37 3PX 0.07701 0.17383 -0.08423 0.39362 -0.08067 38 3PY -0.35836 0.50748 0.02396 -0.59361 -0.25701 39 3PZ 0.19096 -0.00347 0.90643 -1.91989 -0.21903 40 4XX 0.01057 -0.01830 -0.02619 0.06114 0.00318 41 4YY -0.04853 -0.01233 0.01842 -0.01134 0.08250 42 4ZZ 0.08521 -0.02113 0.01824 -0.06068 -0.04205 43 4XY 0.02743 0.00856 0.03524 -0.03282 -0.03326 44 4XZ -0.00728 0.03063 0.01337 0.04197 -0.00792 45 4YZ 0.00587 -0.01041 0.00734 -0.02360 -0.03149 46 4 C 1S -0.00510 -0.00185 0.00273 0.00026 0.01523 47 2S 0.35263 -0.19199 0.03487 -0.37560 0.54241 48 2PX 0.05188 0.20329 0.00939 -0.06575 0.04426 49 2PY 0.19749 -0.05438 0.16688 -0.22036 -0.20653 50 2PZ 0.09705 -0.18634 -0.06973 0.06697 0.15886 51 3S -0.81847 0.32472 -0.08948 0.90718 -2.25936 52 3PX -0.09471 -0.31008 -0.16551 0.52309 0.37644 53 3PY -0.33942 -0.01281 -0.93627 2.06012 1.79940 54 3PZ -0.15883 0.28560 0.55588 -1.06858 -1.17865 55 4XX 0.02567 -0.00425 0.00208 -0.01421 0.02761 56 4YY 0.03808 -0.02841 0.02281 -0.03728 -0.01570 57 4ZZ -0.02062 0.00893 -0.00562 0.00426 0.06552 58 4XY 0.01794 -0.00165 0.00534 -0.00275 -0.02675 59 4XZ 0.01525 -0.00292 0.01983 -0.01735 -0.03913 60 4YZ -0.05532 0.03639 0.00754 -0.01174 0.02535 61 5 H 1S -0.25411 0.12700 0.05905 -0.11406 -0.20476 62 2S 0.63490 -0.42864 -0.08167 0.34682 -0.27960 63 6 H 1S -0.25420 0.12707 -0.05890 0.11422 0.20469 64 2S 0.63516 -0.42880 0.08096 -0.34755 0.27937 65 7 C 1S -0.00238 -0.00693 0.01187 -0.01347 -0.00830 66 2S -0.13425 0.00082 -0.02184 -0.03029 -0.53148 67 2PX -0.06502 -0.06592 0.02295 -0.08662 0.00599 68 2PY -0.01918 -0.05596 0.08716 0.03885 -0.02248 69 2PZ 0.03547 -0.11093 0.19324 -0.02892 0.16410 70 3S 0.26265 -0.31601 -0.36678 0.16435 1.24278 71 3PX 0.14457 0.19560 -0.05400 0.67219 0.06461 72 3PY 0.01604 0.25807 -0.61142 -0.16646 0.03351 73 3PZ -0.04394 0.17508 -0.82506 0.02511 -1.04111 74 4XX 0.00516 -0.02074 -0.00685 0.00865 -0.02478 75 4YY -0.02329 -0.00891 -0.01150 -0.00754 -0.01055 76 4ZZ 0.01500 0.01092 0.00626 -0.01782 -0.04724 77 4XY -0.00478 -0.03830 -0.01037 0.00346 0.00216 78 4XZ -0.02069 0.00427 -0.00190 -0.01723 0.06634 79 4YZ 0.03652 -0.07692 0.00964 -0.01489 -0.00904 80 8 H 1S 0.07786 -0.15154 0.13127 -0.16646 -0.12150 81 2S -0.20080 0.47866 -0.80005 -0.04002 -0.68465 82 9 C 1S -0.00237 -0.00693 -0.01187 0.01347 0.00831 83 2S -0.13436 0.00148 0.02152 0.03034 0.53143 84 2PX -0.06484 -0.06595 -0.02336 0.08651 -0.00630 85 2PY 0.01953 0.05568 0.08711 0.03890 -0.02252 86 2PZ 0.03535 -0.11096 -0.19359 0.02879 -0.16429 87 3S 0.26398 -0.31969 0.36730 -0.16520 -1.24193 88 3PX 0.14356 0.19698 0.05510 -0.67224 -0.06399 89 3PY -0.01765 -0.25577 -0.61160 -0.16684 0.03338 90 3PZ -0.04339 0.17379 0.82519 -0.02505 1.04181 91 4XX 0.00518 -0.02067 0.00681 -0.00870 0.02472 92 4YY -0.02320 -0.00906 0.01149 0.00752 0.01054 93 4ZZ 0.01494 0.01099 -0.00627 0.01789 0.04733 94 4XY 0.00479 0.03832 -0.01026 0.00346 0.00204 95 4XZ -0.02063 0.00429 0.00191 0.01729 -0.06639 96 4YZ -0.03651 0.07695 0.00972 -0.01478 -0.00924 97 10 H 1S 0.07779 -0.15197 -0.13126 0.16631 0.12187 98 2S -0.20005 0.47803 0.79996 0.04033 0.68408 99 11 H 1S -0.34790 0.03835 -0.00392 -0.05279 0.13380 100 2S 0.74005 -0.59369 -0.02339 0.62137 0.15350 101 12 H 1S -0.34795 0.03818 0.00347 0.05278 -0.13382 102 2S 0.74050 -0.59272 0.02330 -0.62182 -0.15348 103 13 C 1S 0.00600 0.00736 0.02600 0.01226 0.00453 104 2S -0.24687 -0.46311 -0.70465 -0.20290 0.08936 105 2PX -0.11680 -0.32339 -0.24350 -0.03234 -0.00131 106 2PY 0.02356 -0.15241 -0.25737 -0.01418 -0.08116 107 2PZ -0.16811 0.16510 0.23758 0.04046 -0.08399 108 3S 0.38639 0.87770 1.80378 -0.12860 -0.34332 109 3PX 0.21510 0.55408 0.12884 0.54451 -0.15887 110 3PY -0.01366 0.06014 0.70954 -0.26903 0.63004 111 3PZ 0.31469 -0.21810 -0.67367 0.29024 0.56432 112 4XX 0.01667 -0.01513 0.00530 -0.10396 -0.03499 113 4YY -0.04142 -0.08284 -0.04965 -0.01236 -0.00338 114 4ZZ -0.00663 0.02566 -0.01925 0.09053 0.04948 115 4XY -0.02255 0.00625 0.01979 -0.00768 -0.00194 116 4XZ 0.03703 0.04965 0.05642 0.01627 -0.02908 117 4YZ -0.00920 -0.04370 -0.00604 -0.02847 -0.00928 118 14 H 1S 0.07559 0.39778 0.37507 0.45752 0.16641 119 2S 0.09442 -0.72132 -1.18199 -0.36095 0.00297 120 15 H 1S 0.12151 0.23247 0.51775 -0.05317 -0.06723 121 2S -0.40769 -0.67471 -0.94029 -0.05653 0.05121 122 16 C 1S 0.00603 0.00742 -0.02599 -0.01225 -0.00450 123 2S -0.24750 -0.46452 0.70347 0.20274 -0.08884 124 2PX -0.11703 -0.32382 0.24296 0.03215 0.00126 125 2PY -0.02326 0.15269 -0.25707 -0.01411 -0.08121 126 2PZ -0.16809 0.16565 -0.23760 -0.04038 0.08379 127 3S 0.38785 0.88042 -1.80187 0.12875 0.34155 128 3PX 0.21518 0.55461 -0.12795 -0.54404 0.15877 129 3PY 0.01243 -0.06061 0.70940 -0.26895 0.63097 130 3PZ 0.31475 -0.21916 0.67413 -0.29017 -0.56345 131 4XX 0.01668 -0.01516 -0.00536 0.10397 0.03507 132 4YY -0.04146 -0.08295 0.04947 0.01233 0.00340 133 4ZZ -0.00667 0.02568 0.01930 -0.09054 -0.04948 134 4XY 0.02255 -0.00626 0.01983 -0.00761 -0.00184 135 4XZ 0.03709 0.04981 -0.05625 -0.01625 0.02915 136 4YZ 0.00918 0.04371 -0.00599 -0.02839 -0.00926 137 17 H 1S 0.07584 0.39882 -0.37435 -0.45719 -0.16615 138 2S 0.09387 -0.72346 1.18112 0.36069 -0.00208 139 18 H 1S 0.12197 0.23352 -0.51734 0.05333 0.06749 140 2S -0.40875 -0.67642 0.93881 0.05617 -0.05119 141 19 O 1S -0.00183 -0.00268 -0.00302 -0.00043 -0.00813 142 2S -0.06451 -0.01899 0.04520 -0.22339 -0.00305 143 2PX 0.06782 -0.05485 -0.00935 0.09072 -0.26155 144 2PY 0.08948 -0.03319 -0.07337 0.22656 -0.07379 145 2PZ 0.06435 -0.00844 -0.00359 0.15987 -0.19075 146 3S 0.03667 0.11084 0.03171 0.54401 0.08869 147 3PX -0.03593 0.19349 0.10263 -0.11655 0.46020 148 3PY -0.15847 0.02845 0.15153 -0.28466 0.14677 149 3PZ -0.11727 -0.00153 0.05831 -0.24517 0.29034 150 4XX -0.03443 0.02918 0.01278 -0.06204 -0.04505 151 4YY 0.00287 -0.00884 0.00878 -0.03620 -0.03128 152 4ZZ -0.04956 -0.03130 0.01897 -0.10228 0.06408 153 4XY 0.02909 -0.00582 0.01341 -0.00921 -0.01634 154 4XZ 0.01331 0.01555 0.00039 -0.00328 0.00606 155 4YZ -0.03055 -0.02547 -0.00360 -0.00053 0.01321 156 20 O 1S -0.00183 -0.00269 0.00300 0.00043 0.00814 157 2S -0.06443 -0.01903 -0.04525 0.22345 0.00314 158 2PX 0.06771 -0.05498 0.00927 -0.09079 0.26180 159 2PY -0.08944 0.03322 -0.07324 0.22666 -0.07386 160 2PZ 0.06417 -0.00842 0.00369 -0.15979 0.19056 161 3S 0.03623 0.11164 -0.03125 -0.54399 -0.08894 162 3PX -0.03583 0.19406 -0.10219 0.11678 -0.46058 163 3PY 0.15858 -0.02875 0.15118 -0.28478 0.14683 164 3PZ -0.11698 -0.00172 -0.05846 0.24508 -0.29009 165 4XX -0.03442 0.02916 -0.01274 0.06211 0.04512 166 4YY 0.00283 -0.00885 -0.00878 0.03620 0.03126 167 4ZZ -0.04947 -0.03128 -0.01906 0.10226 -0.06404 168 4XY -0.02907 0.00580 0.01341 -0.00918 -0.01638 169 4XZ 0.01330 0.01552 -0.00033 0.00328 -0.00606 170 4YZ 0.03056 0.02552 -0.00354 -0.00055 0.01324 171 21 C 1S 0.00438 -0.00423 -0.00001 0.00000 -0.00001 172 2S -0.69535 -0.34123 -0.00041 -0.00002 -0.00015 173 2PX 0.22339 0.22129 0.00032 0.00011 0.00016 174 2PY 0.00008 -0.00006 0.03650 -0.08642 0.05079 175 2PZ -0.26305 0.05898 0.00009 0.00008 0.00006 176 3S 1.84005 0.89906 0.00109 0.00009 0.00031 177 3PX -0.32049 -0.70091 -0.00105 -0.00041 -0.00039 178 3PY -0.00014 0.00025 -0.07587 0.14598 -0.13095 179 3PZ 0.46593 -0.29946 -0.00043 -0.00035 -0.00034 180 4XX -0.02773 -0.05096 -0.00006 -0.00003 -0.00001 181 4YY -0.07918 -0.04044 -0.00005 -0.00003 0.00001 182 4ZZ 0.05402 0.04815 0.00005 0.00006 -0.00003 183 4XY 0.00002 0.00000 0.01013 -0.01940 -0.06353 184 4XZ -0.00326 -0.00588 -0.00001 -0.00001 0.00002 185 4YZ -0.00002 -0.00001 -0.02232 0.07134 -0.07641 186 22 H 1S 0.14862 -0.05345 -0.00010 -0.00008 0.00001 187 2S -0.63564 -0.61484 -0.00085 -0.00024 -0.00043 188 23 H 1S 0.44475 0.20110 0.00029 0.00009 0.00008 189 2S -1.19526 -0.22892 -0.00026 0.00015 0.00008 106 107 108 109 110 V V V V V Eigenvalues -- 1.02985 1.06451 1.08626 1.12202 1.14495 1 1 C 1S 0.00104 -0.01522 0.00753 0.01062 0.00835 2 2S 0.34326 -0.29284 0.38228 0.16062 0.08739 3 2PX 0.06527 0.22499 -0.12518 0.06802 0.01381 4 2PY 0.01523 0.15177 0.06007 0.09246 0.01921 5 2PZ -0.03353 -0.01553 0.06977 -0.10480 0.00637 6 3S -1.68195 0.87362 -1.75559 -0.22043 -0.50446 7 3PX -0.32690 -0.58385 0.17769 -0.08595 -0.58329 8 3PY 0.30104 -0.83741 -0.94072 -0.14015 -0.41014 9 3PZ 0.46253 0.46442 -0.27994 0.32141 0.95543 10 4XX 0.03694 0.02397 0.00642 -0.03447 -0.03679 11 4YY 0.00622 0.01314 -0.00567 0.03820 -0.00174 12 4ZZ -0.01602 -0.07596 0.02577 0.01252 0.03958 13 4XY 0.01625 -0.07658 0.00636 -0.01018 -0.03027 14 4XZ -0.02506 -0.00661 -0.03831 0.00112 0.04317 15 4YZ -0.02207 -0.00246 -0.01311 -0.00624 0.03583 16 2 C 1S -0.00421 -0.01002 -0.00832 0.01477 -0.00136 17 2S -0.26864 -0.51527 0.10296 0.08449 0.45367 18 2PX 0.02043 0.05236 -0.18042 0.06085 -0.10892 19 2PY 0.02663 0.00242 -0.04227 0.11680 0.18254 20 2PZ -0.20246 0.07226 -0.07787 -0.03522 0.01047 21 3S 1.12768 1.06563 -0.11311 -0.28502 -0.01721 22 3PX -0.43668 0.27753 0.14951 -0.36207 0.51689 23 3PY 0.24799 0.75580 0.55011 -0.07097 0.05666 24 3PZ 1.05680 -0.51669 -0.02435 0.31462 0.21342 25 4XX -0.02098 -0.12460 -0.04524 -0.05024 -0.06701 26 4YY -0.00357 0.05942 0.05672 0.02807 0.07932 27 4ZZ 0.01152 0.00330 -0.00446 0.02959 0.03217 28 4XY 0.02417 0.03176 0.01830 -0.01757 -0.05433 29 4XZ 0.01998 0.03367 0.00108 -0.02937 -0.08773 30 4YZ 0.01702 -0.03214 0.01525 -0.01589 -0.04216 31 3 C 1S 0.00424 -0.01007 0.00833 0.01477 0.00202 32 2S 0.26947 -0.51486 -0.10316 0.08466 -0.43471 33 2PX -0.02036 0.05173 0.18065 0.06077 0.10775 34 2PY 0.02624 -0.00233 -0.04226 -0.11680 0.18259 35 2PZ 0.20281 0.07213 0.07847 -0.03535 -0.01135 36 3S -1.13048 1.06516 0.11023 -0.28489 -0.05223 37 3PX 0.43671 0.27820 -0.14824 -0.36196 -0.52318 38 3PY 0.25040 -0.75696 0.54891 0.07039 0.06953 39 3PZ -1.05829 -0.51750 0.02101 0.31519 -0.21055 40 4XX 0.02108 -0.12474 0.04489 -0.05036 0.06828 41 4YY 0.00352 0.05956 -0.05646 0.02816 -0.07832 42 4ZZ -0.01153 0.00329 0.00442 0.02960 -0.03254 43 4XY 0.02432 -0.03187 0.01823 0.01756 -0.05679 44 4XZ -0.02010 0.03361 -0.00108 -0.02946 0.08727 45 4YZ 0.01696 0.03218 0.01530 0.01590 -0.04255 46 4 C 1S -0.00102 -0.01521 -0.00762 0.01065 -0.00899 47 2S -0.34369 -0.29201 -0.38486 0.16133 -0.10348 48 2PX -0.06515 0.22458 0.12619 0.06803 -0.01387 49 2PY 0.01501 -0.15192 0.05942 -0.09250 0.02003 50 2PZ 0.03328 -0.01531 -0.06970 -0.10475 -0.00343 51 3S 1.68459 0.86989 1.76395 -0.22353 0.54095 52 3PX 0.32714 -0.58345 -0.17918 -0.08610 0.58889 53 3PY 0.30178 0.83972 -0.93676 0.14109 -0.41046 54 3PZ -0.46307 0.46373 0.27969 0.32169 -0.97598 55 4XX -0.03705 0.02389 -0.00633 -0.03448 0.03864 56 4YY -0.00627 0.01316 0.00553 0.03821 -0.00069 57 4ZZ 0.01615 -0.07587 -0.02603 0.01259 -0.04118 58 4XY 0.01618 0.07658 0.00658 0.01016 -0.03199 59 4XZ 0.02515 -0.00669 0.03837 0.00111 -0.04392 60 4YZ -0.02213 0.00249 -0.01325 0.00626 0.03406 61 5 H 1S 0.07758 -0.35775 0.03818 0.02834 -0.35074 62 2S 0.03905 -0.48444 0.15266 -0.23320 -0.29385 63 6 H 1S -0.07714 -0.35781 -0.03934 0.02835 0.35239 64 2S -0.03964 -0.48400 -0.15478 -0.23307 0.29661 65 7 C 1S 0.00065 0.02246 0.00831 -0.01566 -0.00625 66 2S 0.32300 0.13171 0.48000 -0.22808 0.43932 67 2PX 0.09676 -0.08387 0.06470 -0.09964 0.22194 68 2PY 0.09498 0.15243 -0.00820 -0.04348 0.22167 69 2PZ -0.04304 0.13493 0.12272 -0.06136 -0.05835 70 3S -2.44093 -0.05136 -1.65388 -0.16759 -1.37668 71 3PX 0.65927 -0.01713 0.15802 0.50721 -0.95173 72 3PY -1.47505 -0.29329 -0.71641 0.33663 -1.04822 73 3PZ -0.75301 -0.29187 -0.81180 0.04797 1.00484 74 4XX -0.00413 0.04340 0.07087 -0.02260 -0.01253 75 4YY -0.01670 0.03624 -0.00008 -0.02632 0.00808 76 4ZZ -0.03125 -0.05170 -0.03171 -0.02162 0.02308 77 4XY 0.01097 0.03882 0.01574 -0.01110 0.01093 78 4XZ 0.08333 0.03645 -0.00783 -0.00531 -0.02267 79 4YZ -0.04200 0.01399 0.00023 0.10956 0.06574 80 8 H 1S -0.40472 0.09909 -0.23352 0.03082 0.30008 81 2S -0.05342 -0.30807 -0.05753 -0.00554 0.11409 82 9 C 1S -0.00071 0.02249 -0.00827 -0.01567 0.00617 83 2S -0.32364 0.13315 -0.47983 -0.22756 -0.43145 84 2PX -0.09696 -0.08376 -0.06508 -0.09941 -0.21970 85 2PY 0.09495 -0.15236 -0.00883 0.04327 0.22033 86 2PZ 0.04286 0.13531 -0.12241 -0.06132 0.06029 87 3S 2.44210 -0.05622 1.65428 -0.17012 1.36714 88 3PX -0.65917 -0.01698 -0.15745 0.50721 0.96151 89 3PY -1.47550 0.29500 -0.71547 -0.33474 -1.04009 90 3PZ 0.75247 -0.29451 0.81042 0.04796 -1.01242 91 4XX 0.00386 0.04358 -0.07109 -0.02266 0.01145 92 4YY 0.01662 0.03627 0.00026 -0.02620 -0.00628 93 4ZZ 0.03145 -0.05181 0.03165 -0.02175 -0.02450 94 4XY 0.01075 -0.03893 0.01536 0.01105 0.00980 95 4XZ -0.08324 0.03636 0.00796 -0.00528 0.02197 96 4YZ -0.04213 -0.01398 0.00003 -0.10957 0.06577 97 10 H 1S 0.40479 0.09846 0.23383 0.03080 -0.30535 98 2S 0.05277 -0.30823 0.05587 -0.00572 -0.11434 99 11 H 1S -0.01555 0.31528 -0.13534 0.17104 -0.07242 100 2S 0.16753 -0.17686 -0.11850 -0.15811 0.03790 101 12 H 1S 0.01529 0.31494 0.13622 0.17094 0.07244 102 2S -0.16777 -0.17712 0.11844 -0.15803 -0.03288 103 13 C 1S 0.00385 -0.00175 -0.00087 -0.01470 -0.03250 104 2S 0.04005 0.15363 -0.02961 -0.26201 -0.41530 105 2PX 0.06125 0.10802 0.00007 -0.15165 -0.19273 106 2PY 0.06647 0.00474 0.01543 -0.06561 0.02182 107 2PZ 0.06115 -0.18428 0.06362 -0.13091 -0.02521 108 3S -0.17195 -0.91981 0.44927 0.99784 1.64019 109 3PX -0.09355 0.28056 -0.10455 0.26426 1.05262 110 3PY -0.60670 -0.04087 -0.34140 0.34745 -0.12723 111 3PZ -0.15100 0.13478 -0.14006 0.43989 0.35605 112 4XX 0.00796 0.04073 0.01071 0.02904 -0.10119 113 4YY 0.00745 0.03138 0.00323 -0.01422 -0.01046 114 4ZZ -0.00213 -0.06206 -0.00617 -0.05741 0.05489 115 4XY -0.00841 0.03761 -0.01063 -0.06937 0.00774 116 4XZ 0.00893 -0.03749 0.00178 0.00142 -0.02531 117 4YZ -0.00275 -0.10567 0.01313 -0.05411 -0.00769 118 14 H 1S 0.01360 -0.11888 -0.02168 -0.02283 0.03307 119 2S 0.07295 0.36439 -0.03160 0.04906 -0.32759 120 15 H 1S 0.04239 -0.14626 0.02350 -0.11309 -0.35698 121 2S 0.23033 0.06406 0.08162 -0.41828 -0.50283 122 16 C 1S -0.00384 -0.00176 0.00084 -0.01473 0.03198 123 2S -0.04055 0.15337 0.02927 -0.26239 0.40738 124 2PX -0.06149 0.10788 0.00035 -0.15185 0.19215 125 2PY 0.06650 -0.00468 0.01543 0.06558 0.02260 126 2PZ -0.06094 -0.18419 -0.06397 -0.13085 0.02857 127 3S 0.17296 -0.91788 -0.45031 0.99942 -1.60145 128 3PX 0.09372 0.28053 0.10508 0.26516 -1.06122 129 3PY -0.60634 0.04185 -0.34133 -0.34693 -0.13765 130 3PZ 0.15128 0.13438 0.14048 0.43962 -0.35792 131 4XX -0.00796 0.04076 -0.01054 0.02894 0.10067 132 4YY -0.00754 0.03132 -0.00324 -0.01422 0.00959 133 4ZZ 0.00214 -0.06203 0.00594 -0.05735 -0.05468 134 4XY -0.00820 -0.03758 -0.01061 0.06939 0.00805 135 4XZ -0.00874 -0.03756 -0.00186 0.00138 0.02350 136 4YZ -0.00284 0.10564 0.01346 0.05411 -0.00846 137 17 H 1S -0.01325 -0.11907 0.02133 -0.02286 -0.03557 138 2S -0.07311 0.36440 0.03222 0.04870 0.31707 139 18 H 1S -0.04212 -0.14617 -0.02401 -0.11322 0.35521 140 2S -0.23079 0.06391 -0.08149 -0.41860 0.50255 141 19 O 1S -0.00020 0.00269 0.00781 -0.01434 0.01537 142 2S 0.41918 0.11228 0.05964 -0.29621 0.19420 143 2PX -0.16313 0.12254 -0.26124 -0.05331 -0.08115 144 2PY -0.26609 -0.00138 0.27693 0.14955 -0.15076 145 2PZ 0.21760 0.07397 -0.29897 0.42960 -0.01979 146 3S -0.53323 -0.17457 0.09814 0.85173 -0.93369 147 3PX 0.59052 -0.06761 0.52148 0.16818 -0.08512 148 3PY 0.55038 0.06801 -0.38518 -0.21698 0.23083 149 3PZ -0.48049 -0.06593 0.37469 -0.82442 0.07867 150 4XX 0.15616 0.04710 -0.06750 -0.16035 0.04156 151 4YY 0.08223 -0.01593 0.08962 0.00267 0.06733 152 4ZZ 0.15187 0.06546 0.04715 -0.10316 0.08409 153 4XY -0.02775 -0.02874 0.02370 0.05212 0.01233 154 4XZ -0.04906 -0.02529 -0.10531 0.01888 0.01215 155 4YZ -0.00027 -0.01053 -0.00827 0.05565 0.03202 156 20 O 1S 0.00021 0.00270 -0.00779 -0.01431 -0.01535 157 2S -0.41907 0.11194 -0.05915 -0.29567 -0.19431 158 2PX 0.16309 0.12165 0.26128 -0.05374 0.08108 159 2PY -0.26607 0.00026 0.27690 -0.14969 -0.14550 160 2PZ -0.21741 0.07285 0.29999 0.42960 0.02760 161 3S 0.53294 -0.17314 -0.09881 0.85028 0.93155 162 3PX -0.59046 -0.06599 -0.52070 0.16898 0.09093 163 3PY 0.55024 -0.06644 -0.38549 0.21724 0.22342 164 3PZ 0.48031 -0.06450 -0.37607 -0.82454 -0.09421 165 4XX -0.15604 0.04674 0.06779 -0.16020 -0.04047 166 4YY -0.08224 -0.01580 -0.08969 0.00287 -0.06955 167 4ZZ -0.15185 0.06544 -0.04693 -0.10302 -0.08258 168 4XY -0.02778 0.02867 0.02386 -0.05209 0.01210 169 4XZ 0.04908 -0.02556 0.10529 0.01878 -0.01207 170 4YZ -0.00039 0.01050 -0.00838 -0.05564 0.03110 171 21 C 1S 0.00001 -0.01186 -0.00003 0.01934 -0.00074 172 2S 0.00028 -0.32688 -0.00078 0.36359 -0.01281 173 2PX 0.00012 0.31180 0.00087 -0.09799 0.00114 174 2PY 0.22567 0.00017 -0.04183 -0.00008 0.05795 175 2PZ 0.00030 -0.09626 0.00006 0.02536 0.00028 176 3S -0.00050 1.10344 0.00300 -0.47479 0.03338 177 3PX -0.00050 -0.41272 -0.00180 0.39822 -0.00049 178 3PY -0.96704 -0.00009 -0.18337 0.00053 -0.11364 179 3PZ -0.00104 0.20010 -0.00041 0.26243 0.00255 180 4XX 0.00003 -0.09000 -0.00020 0.16390 -0.00067 181 4YY 0.00006 0.00848 0.00007 0.00540 -0.00018 182 4ZZ -0.00002 0.01743 0.00003 -0.04551 -0.00102 183 4XY 0.02864 0.00023 -0.14350 0.00009 -0.01807 184 4XZ -0.00001 0.06475 0.00001 -0.15230 0.00055 185 4YZ -0.01155 0.00010 -0.07336 0.00003 -0.05199 186 22 H 1S -0.00012 0.13572 0.00002 0.03388 -0.00094 187 2S -0.00029 -0.54789 -0.00181 0.33221 -0.00800 188 23 H 1S -0.00008 0.20116 0.00035 -0.20672 -0.00253 189 2S 0.00087 -0.66501 -0.00090 0.26705 -0.00790 111 112 113 114 115 V V V V V Eigenvalues -- 1.14721 1.19661 1.22464 1.23178 1.24548 1 1 C 1S 0.02405 -0.01643 -0.01842 0.01676 0.00534 2 2S 0.61554 -0.57222 -0.52210 0.30963 -0.04923 3 2PX -0.00112 0.09463 -0.08276 -0.03984 0.08590 4 2PY 0.02422 0.04841 -0.07969 -0.04761 0.00281 5 2PZ -0.10712 0.06750 0.12580 -0.01085 -0.04259 6 3S -1.50747 2.03246 0.49715 -1.20293 -0.35157 7 3PX -0.22897 0.07625 0.07466 0.15590 -0.11477 8 3PY 0.01099 -0.43285 -0.44894 0.49659 0.22965 9 3PZ 0.82051 -0.66315 -0.71358 0.12915 0.27194 10 4XX -0.06462 -0.00286 0.05692 -0.03952 -0.01692 11 4YY 0.09273 -0.08663 -0.01268 0.03472 0.01676 12 4ZZ 0.05255 0.04621 -0.09597 0.04166 0.01187 13 4XY -0.06142 -0.01229 -0.00885 -0.01799 0.18921 14 4XZ 0.01297 0.09179 0.00394 0.05838 -0.02004 15 4YZ -0.06816 0.04544 -0.03157 -0.05695 0.04070 16 2 C 1S -0.02615 0.01115 0.01781 0.00836 -0.01583 17 2S -0.71278 0.35419 0.09832 -0.23841 -0.28632 18 2PX 0.03638 -0.02370 -0.04246 0.19657 0.09397 19 2PY -0.01320 0.08477 -0.36499 0.08570 0.05833 20 2PZ 0.01823 0.13001 -0.05235 0.00335 -0.00239 21 3S 2.62893 -1.36977 -1.54534 0.83544 0.32733 22 3PX 0.14254 0.52016 0.50472 -0.36991 -0.84858 23 3PY 0.53734 -0.61785 1.79621 -0.20647 -0.43638 24 3PZ 0.02157 -1.01797 0.33605 0.48310 0.46002 25 4XX -0.06186 0.07305 -0.06588 0.07418 0.01655 26 4YY -0.02796 -0.00277 0.12997 -0.07818 -0.01306 27 4ZZ 0.01751 -0.04514 -0.02175 0.01891 -0.05547 28 4XY -0.08089 -0.07726 0.03609 -0.03448 -0.02239 29 4XZ 0.01998 -0.05378 0.08044 0.02165 -0.05951 30 4YZ -0.01639 -0.00487 -0.06020 -0.02466 0.01912 31 3 C 1S -0.02610 0.01116 -0.01784 0.00821 -0.01587 32 2S -0.72521 0.35183 -0.09522 -0.23973 -0.28657 33 2PX 0.03958 -0.02325 0.04053 0.19725 0.09413 34 2PY 0.01794 -0.08389 -0.36421 -0.08870 -0.05926 35 2PZ 0.01830 0.12983 0.05225 0.00387 -0.00225 36 3S 2.62847 -1.36836 1.53652 0.84695 0.33087 37 3PX 0.12857 0.51807 -0.49927 -0.37573 -0.84975 38 3PY -0.53331 0.61795 1.79331 0.22324 0.44154 39 3PZ 0.01455 -1.01706 -0.34158 0.47988 0.45815 40 4XX -0.05991 0.07314 0.06529 0.07488 0.01671 41 4YY -0.03026 -0.00295 -0.12928 -0.07954 -0.01338 42 4ZZ 0.01664 -0.04525 0.02175 0.01908 -0.05540 43 4XY 0.07930 0.07736 0.03579 0.03454 0.02278 44 4XZ 0.02242 -0.05345 -0.08038 0.02112 -0.05978 45 4YZ 0.01525 0.00469 -0.06047 0.02400 -0.01925 46 4 C 1S 0.02376 -0.01635 0.01825 0.01684 0.00546 47 2S 0.61130 -0.57017 0.51916 0.31241 -0.04660 48 2PX -0.00127 0.09416 0.08294 -0.03905 0.08589 49 2PY -0.02355 -0.04832 -0.08009 0.04694 -0.00311 50 2PZ -0.10738 0.06769 -0.12561 -0.01197 -0.04282 51 3S -1.48538 2.02484 -0.48444 -1.19950 -0.35650 52 3PX -0.21321 0.08008 -0.07564 0.15592 -0.11312 53 3PY -0.02518 0.43267 -0.44373 -0.50326 -0.22929 54 3PZ 0.79436 -0.66848 0.71123 0.13388 0.27173 55 4XX -0.06363 -0.00272 -0.05646 -0.03992 -0.01709 56 4YY 0.09274 -0.08657 0.01231 0.03481 0.01672 57 4ZZ 0.05135 0.04628 0.09551 0.04224 0.01234 58 4XY 0.06052 0.01217 -0.00851 0.01781 -0.18923 59 4XZ 0.01185 0.09156 -0.00435 0.05827 -0.02009 60 4YZ 0.06904 -0.04513 -0.03203 0.05665 -0.04069 61 5 H 1S -0.07144 0.02242 -0.00100 0.14336 0.03145 62 2S -0.10472 -0.13561 0.06949 0.23490 -0.19886 63 6 H 1S -0.06215 0.02479 -0.00035 0.14348 0.03214 64 2S -0.09718 -0.13262 -0.07114 0.23421 -0.19802 65 7 C 1S 0.00526 -0.01708 0.00144 -0.00494 0.02017 66 2S -0.22405 -0.28715 -0.10965 -0.48800 0.43121 67 2PX -0.05320 -0.12067 -0.08398 -0.21185 0.16340 68 2PY -0.05138 -0.03617 0.05671 0.07095 -0.09107 69 2PZ -0.07413 0.10670 -0.11453 -0.00938 0.00462 70 3S 0.14534 0.68727 -0.79946 1.20000 -0.74900 71 3PX -0.36460 -0.17955 0.64160 0.21615 -0.61131 72 3PY 0.29640 0.20816 -0.69705 -0.43228 0.38249 73 3PZ 0.22209 0.14239 0.15372 0.12151 0.20825 74 4XX 0.05308 -0.12055 -0.00936 0.04198 0.12078 75 4YY -0.05759 -0.04283 -0.01363 -0.06659 0.00156 76 4ZZ 0.03374 0.11845 -0.01403 0.02921 -0.04883 77 4XY -0.07106 0.15498 0.02494 0.04508 0.06097 78 4XZ 0.01651 0.03233 0.05170 0.04010 0.04158 79 4YZ -0.00597 0.04091 0.03428 -0.04235 0.08101 80 8 H 1S 0.17131 0.25470 -0.02018 -0.01595 0.11021 81 2S 0.07430 -0.29645 -0.10777 -0.38247 0.47292 82 9 C 1S 0.00545 -0.01712 -0.00147 -0.00496 0.02015 83 2S -0.23619 -0.28984 0.11241 -0.48784 0.43082 84 2PX -0.05954 -0.12117 0.08533 -0.21154 0.16354 85 2PY 0.05745 0.03654 0.05713 -0.07021 0.09103 86 2PZ -0.07279 0.10668 0.11472 -0.00812 0.00455 87 3S 0.18269 0.69527 0.79125 1.20816 -0.74447 88 3PX -0.33741 -0.17735 -0.64210 0.21375 -0.61363 89 3PY -0.32556 -0.21246 -0.70015 0.42494 -0.38615 90 3PZ 0.19509 0.13969 -0.15579 0.11646 0.20947 91 4XX 0.05334 -0.12060 0.00864 0.04201 0.12052 92 4YY -0.05784 -0.04276 0.01414 -0.06654 0.00175 93 4ZZ 0.03315 0.11830 0.01397 0.02931 -0.04873 94 4XY 0.07132 -0.15506 0.02558 -0.04484 -0.06094 95 4XZ 0.01715 0.03265 -0.05214 0.03967 0.04149 96 4YZ 0.00770 -0.04083 0.03423 0.04270 -0.08089 97 10 H 1S 0.16315 0.25370 0.02014 -0.01660 0.11077 98 2S 0.07130 -0.29732 0.10952 -0.38257 0.47344 99 11 H 1S -0.00090 -0.03125 -0.55058 -0.03957 -0.12831 100 2S -0.17412 -0.03180 -0.83339 -0.19590 -0.32537 101 12 H 1S 0.00144 -0.03102 0.55127 -0.03455 -0.12662 102 2S -0.17425 -0.03183 0.83623 -0.18842 -0.32305 103 13 C 1S 0.01373 0.02229 -0.00602 0.01859 -0.04902 104 2S 0.20454 0.30240 -0.01063 0.36755 -0.96920 105 2PX 0.03094 -0.03673 -0.14107 -0.17160 0.13043 106 2PY 0.02995 0.00852 -0.04936 -0.06116 0.07801 107 2PZ -0.12720 0.06874 -0.00200 -0.05200 0.01314 108 3S -1.16651 -0.93420 1.01218 -0.40150 2.19467 109 3PX 0.31717 -0.02574 0.52412 0.22729 -0.47473 110 3PY -0.30403 -0.40110 -1.11547 0.02026 0.22084 111 3PZ 0.06904 0.02489 0.52568 0.22383 0.13073 112 4XX 0.02006 -0.00019 -0.05939 -0.00566 -0.07393 113 4YY 0.02512 0.02761 0.02420 0.03866 -0.07956 114 4ZZ -0.01589 0.02670 0.03714 0.02634 -0.00707 115 4XY 0.01843 -0.07277 -0.06883 -0.03743 -0.04824 116 4XZ 0.05237 0.07048 -0.01269 0.02992 0.03740 117 4YZ -0.04191 0.06263 0.04117 0.04115 0.08922 118 14 H 1S 0.06491 0.12845 0.17810 0.07131 -0.15047 119 2S 0.32756 0.18805 0.22415 0.28390 -0.35260 120 15 H 1S 0.02392 0.16090 -0.06634 0.07754 -0.13012 121 2S -0.01842 0.14640 -0.12881 -0.11555 -0.16045 122 16 C 1S 0.01463 0.02243 0.00601 0.01873 -0.04904 123 2S 0.21611 0.30382 0.01048 0.36899 -0.96984 124 2PX 0.03627 -0.03638 0.14218 -0.17004 0.13073 125 2PY -0.02924 -0.00842 -0.04959 0.06072 -0.07803 126 2PZ -0.12663 0.06858 0.00245 -0.05184 0.01293 127 3S -1.21288 -0.93976 -1.01559 -0.41606 2.19380 128 3PX 0.28776 -0.02780 -0.52458 0.22081 -0.47547 129 3PY 0.29886 0.40072 -1.11440 -0.03058 -0.22469 130 3PZ 0.05959 0.02540 -0.52835 0.21804 0.12978 131 4XX 0.02288 -0.00004 0.05964 -0.00494 -0.07387 132 4YY 0.02537 0.02768 -0.02435 0.03853 -0.07961 133 4ZZ -0.01740 0.02668 -0.03726 0.02587 -0.00718 134 4XY -0.01826 0.07276 -0.06921 0.03679 0.04798 135 4XZ 0.05303 0.07045 0.01232 0.03019 0.03738 136 4YZ 0.04173 -0.06260 0.04170 -0.04081 -0.08908 137 17 H 1S 0.06398 0.12899 -0.17820 0.06984 -0.15101 138 2S 0.33669 0.18909 -0.22554 0.28274 -0.35366 139 18 H 1S 0.03378 0.16183 0.06617 0.07900 -0.13019 140 2S -0.00472 0.14753 0.13048 -0.11322 -0.16075 141 19 O 1S -0.00395 0.01613 -0.00643 0.01208 -0.00478 142 2S -0.04290 0.24906 -0.15193 0.18075 0.06162 143 2PX -0.02233 0.03559 -0.11503 0.34400 0.23126 144 2PY 0.17879 0.22574 -0.00371 -0.16847 0.01193 145 2PZ -0.28060 0.00792 0.15102 0.08454 -0.01724 146 3S 0.20009 -0.51400 0.36474 -0.54438 0.13962 147 3PX -0.14524 -0.12471 0.30085 -0.84801 -0.51212 148 3PY -0.24654 -0.40803 0.07733 0.32592 0.05815 149 3PZ 0.54154 0.14952 -0.39946 -0.11919 0.15620 150 4XX -0.06419 0.12340 -0.06996 0.09307 -0.03426 151 4YY 0.07832 0.05723 -0.04486 -0.05503 -0.00718 152 4ZZ -0.07046 0.02849 -0.00519 0.13608 0.05853 153 4XY -0.00351 -0.05008 -0.00681 0.04435 0.01207 154 4XZ 0.00261 -0.04166 0.02803 -0.01476 -0.04838 155 4YZ -0.04487 0.06536 0.05909 0.07837 -0.00516 156 20 O 1S -0.00442 0.01615 0.00633 0.01208 -0.00474 157 2S -0.04883 0.24957 0.15022 0.18150 0.06220 158 2PX -0.01964 0.03478 0.11168 0.34501 0.23112 159 2PY -0.18249 -0.22634 -0.00514 0.16827 -0.01186 160 2PZ -0.27963 0.00779 -0.15158 0.08385 -0.01763 161 3S 0.22743 -0.51500 -0.36021 -0.54448 0.13726 162 3PX -0.14353 -0.12241 -0.29275 -0.84962 -0.51229 163 3PY 0.25199 0.40934 0.08013 -0.32515 -0.05788 164 3PZ 0.53861 0.14906 0.39993 -0.11707 0.15692 165 4XX -0.06533 0.12342 0.06929 0.09365 -0.03383 166 4YY 0.07614 0.05744 0.04534 -0.05480 -0.00704 167 4ZZ -0.07300 0.02871 0.00384 0.13577 0.05847 168 4XY 0.00385 0.05039 -0.00644 -0.04429 -0.01191 169 4XZ 0.00243 -0.04172 -0.02777 -0.01502 -0.04833 170 4YZ 0.04585 -0.06534 0.05971 -0.07787 0.00531 171 21 C 1S 0.05062 0.04542 0.00000 -0.00684 0.03634 172 2S 0.87576 0.75354 -0.00012 -0.08757 0.59817 173 2PX -0.11724 0.34463 0.00048 -0.09751 -0.00329 174 2PY 0.00080 0.00003 0.00671 0.00011 0.00001 175 2PZ -0.02266 0.02041 0.00048 -0.08720 -0.07372 176 3S -2.31959 -1.17865 0.00321 -0.36781 -1.78702 177 3PX 0.08730 -0.64177 -0.00249 0.54406 0.05028 178 3PY -0.00189 0.00139 -0.26599 -0.00110 0.00005 179 3PZ -0.13215 -0.47366 -0.00305 0.60008 0.40726 180 4XX 0.05541 -0.03905 -0.00014 0.03698 0.01966 181 4YY -0.00200 0.12106 -0.00025 0.04948 0.02423 182 4ZZ 0.07541 0.04279 0.00067 -0.15517 -0.00878 183 4XY -0.00038 0.00015 -0.05947 -0.00039 -0.00016 184 4XZ -0.05655 0.00246 -0.00094 0.19158 0.07717 185 4YZ -0.00085 -0.00001 0.00247 -0.00009 -0.00009 186 22 H 1S 0.05300 0.12194 -0.00089 0.16518 0.20608 187 2S 0.61169 -0.21991 -0.00145 0.24060 0.34877 188 23 H 1S 0.16653 0.22321 0.00045 -0.12550 0.12377 189 2S 0.51422 0.49417 0.00036 -0.09540 0.08473 116 117 118 119 120 V V V V V Eigenvalues -- 1.29738 1.34486 1.37467 1.43126 1.44007 1 1 C 1S -0.03275 0.01439 0.00993 0.00430 -0.02444 2 2S -0.61592 0.43025 0.22813 -0.04883 -0.45422 3 2PX 0.19067 -0.05344 -0.01442 -0.06973 -0.07250 4 2PY 0.02120 0.07170 -0.06258 -0.07606 0.02386 5 2PZ -0.07683 -0.09545 -0.02884 0.01806 0.04651 6 3S 1.76763 -0.65744 -1.95277 -0.53234 2.28078 7 3PX -1.28856 -0.02615 -0.49819 0.21704 0.31785 8 3PY -0.23725 -0.15289 0.08998 0.61244 0.69261 9 3PZ 1.43724 0.41409 0.99761 -0.13783 -0.93595 10 4XX 0.04702 -0.17833 0.06915 0.02083 0.06721 11 4YY -0.01067 0.06606 0.00649 0.03003 -0.00363 12 4ZZ -0.11332 0.09975 -0.06389 -0.08125 -0.09245 13 4XY 0.00315 -0.00461 -0.01848 -0.08008 -0.00792 14 4XZ 0.02609 0.05192 -0.04023 -0.14472 -0.08030 15 4YZ 0.08341 0.01888 -0.01013 -0.02475 0.01500 16 2 C 1S -0.00897 0.00548 -0.00487 -0.00935 -0.00496 17 2S 0.12268 0.07178 -0.27542 -0.05769 0.19687 18 2PX -0.08655 -0.03749 0.02076 0.02302 -0.11912 19 2PY 0.07774 0.02709 -0.10102 0.05248 0.00564 20 2PZ 0.06817 -0.02299 -0.06262 -0.02098 -0.06483 21 3S 0.41306 -0.02991 1.29418 0.10522 -1.07170 22 3PX 0.11592 0.01325 -0.06863 -0.47107 0.23588 23 3PY 0.44131 0.27533 1.11929 -0.62907 -0.45997 24 3PZ -0.32175 0.26712 1.04381 0.50314 -0.14912 25 4XX 0.00021 -0.06409 -0.07066 -0.22751 -0.09115 26 4YY -0.00818 0.02830 0.02984 0.00467 -0.00430 27 4ZZ 0.00525 0.00108 0.06208 0.19534 0.06364 28 4XY 0.10478 -0.11317 0.05154 0.04334 0.09898 29 4XZ -0.00035 -0.09592 0.09729 0.01298 0.02400 30 4YZ 0.01801 0.00559 -0.03432 -0.08454 -0.00447 31 3 C 1S 0.00896 0.00542 0.00482 -0.00933 0.00509 32 2S -0.12397 0.07150 0.27516 -0.06037 -0.19653 33 2PX 0.08669 -0.03751 -0.02075 0.02414 0.11921 34 2PY 0.07804 -0.02759 -0.10100 -0.05217 0.00623 35 2PZ -0.06815 -0.02231 0.06260 -0.02024 0.06514 36 3S -0.40739 -0.02813 -1.29319 0.12080 1.06999 37 3PX -0.11581 0.01320 0.06770 -0.47244 -0.23179 38 3PY 0.43817 -0.27277 1.12163 0.62012 -0.46586 39 3PZ 0.32317 0.26200 -1.04412 0.50601 0.14443 40 4XX -0.00038 -0.06378 0.07054 -0.22668 0.09341 41 4YY 0.00814 0.02807 -0.02996 0.00479 0.00425 42 4ZZ -0.00511 0.00079 -0.06175 0.19476 -0.06545 43 4XY 0.10477 0.11334 0.05093 -0.04233 0.09930 44 4XZ 0.00060 -0.09626 -0.09675 0.01281 -0.02386 45 4YZ 0.01789 -0.00589 -0.03429 0.08454 -0.00527 46 4 C 1S 0.03286 0.01439 -0.00999 0.00461 0.02440 47 2S 0.61885 0.42989 -0.22978 -0.04336 0.45466 48 2PX -0.19109 -0.05289 0.01442 -0.06894 0.07328 49 2PY 0.02102 -0.07193 -0.06213 0.07639 0.02320 50 2PZ 0.07644 -0.09556 0.02921 0.01758 -0.04677 51 3S -1.77438 -0.65437 1.95425 -0.56259 -2.27553 52 3PX 1.28850 -0.02710 0.49860 0.21198 -0.32016 53 3PY -0.23667 0.15535 0.08870 -0.60302 0.69801 54 3PZ -1.43442 0.41516 -0.99957 -0.12494 0.93751 55 4XX -0.04740 -0.17849 -0.06816 0.02017 -0.06723 56 4YY 0.01103 0.06604 -0.00676 0.03010 0.00333 57 4ZZ 0.11349 0.09992 0.06319 -0.08031 0.09312 58 4XY 0.00361 0.00440 -0.01830 0.08010 -0.00875 59 4XZ -0.02614 0.05218 0.03963 -0.14387 0.08167 60 4YZ 0.08366 -0.01903 -0.01001 0.02488 0.01480 61 5 H 1S -0.56004 -0.03785 -0.06766 0.16772 0.07081 62 2S -0.92283 -0.05268 -0.09106 0.19614 0.19073 63 6 H 1S 0.55983 -0.03848 0.06807 0.16652 -0.07237 64 2S 0.92318 -0.05421 0.09178 0.19330 -0.19274 65 7 C 1S 0.02441 -0.01313 0.02076 0.00129 -0.00459 66 2S 0.53130 -0.25781 0.05822 0.07911 0.11125 67 2PX -0.01785 -0.01790 -0.03038 0.09207 0.08460 68 2PY -0.04221 0.01985 -0.00386 -0.03839 0.03213 69 2PZ 0.18524 -0.11061 -0.02784 -0.06012 0.05885 70 3S -2.23874 0.31783 -0.82490 -0.05327 -0.19711 71 3PX 0.77824 -0.05460 -0.55890 -0.35377 -0.33400 72 3PY -0.96111 -0.04751 -1.81030 0.13022 -0.67329 73 3PZ -1.10293 0.16239 0.26077 0.22998 -0.47849 74 4XX 0.08765 -0.08371 0.17006 -0.22184 -0.11174 75 4YY -0.00846 0.01381 -0.01963 0.00073 -0.00500 76 4ZZ -0.07295 0.00555 -0.08902 0.22762 0.10819 77 4XY 0.00461 0.25614 0.01964 0.01895 0.04062 78 4XZ -0.03724 0.10688 -0.00187 -0.03255 -0.06768 79 4YZ -0.00452 0.11263 -0.02316 -0.05853 -0.06909 80 8 H 1S -0.19612 0.02761 -0.12736 0.04992 -0.14123 81 2S -0.28960 -0.00219 -0.21920 0.15934 -0.31780 82 9 C 1S -0.02441 -0.01317 -0.02069 0.00135 0.00459 83 2S -0.53226 -0.25777 -0.05655 0.07770 -0.11194 84 2PX 0.01763 -0.01784 0.03065 0.09115 -0.08570 85 2PY -0.04257 -0.01964 -0.00374 0.03853 0.03149 86 2PZ -0.18593 -0.11008 0.02823 -0.06079 -0.05838 87 3S 2.24028 0.32020 0.82264 -0.05093 0.19872 88 3PX -0.77721 -0.05171 0.55894 -0.35223 0.33790 89 3PY -0.95978 0.03960 -1.81046 -0.13412 -0.67094 90 3PZ 1.10227 0.15942 -0.26265 0.23562 0.47590 91 4XX -0.08769 -0.08401 -0.16999 -0.22022 0.11384 92 4YY 0.00847 0.01412 0.01960 0.00070 0.00497 93 4ZZ 0.07294 0.00529 0.08925 0.22625 -0.11016 94 4XY 0.00468 -0.25617 0.02068 -0.01859 0.04134 95 4XZ 0.03733 0.10690 0.00130 -0.03184 0.06778 96 4YZ -0.00426 -0.11273 -0.02248 0.05779 -0.06956 97 10 H 1S 0.19541 0.02779 0.12706 0.05100 0.14042 98 2S 0.28888 -0.00160 0.21932 0.16206 0.31568 99 11 H 1S -0.08964 0.15985 -0.16056 -0.17114 0.03638 100 2S -0.10899 0.03455 -0.22068 -0.27497 0.02935 101 12 H 1S 0.09001 0.16065 0.15959 -0.17202 -0.03475 102 2S 0.10945 0.03566 0.22032 -0.27618 -0.02672 103 13 C 1S 0.00562 -0.01507 -0.00206 -0.01929 -0.00098 104 2S 0.20284 -0.34660 -0.06907 -0.27286 -0.01080 105 2PX 0.04328 0.02077 -0.08285 0.11856 -0.04938 106 2PY 0.02628 0.01456 0.00231 0.05462 -0.03080 107 2PZ 0.15754 -0.07947 0.01298 0.10830 -0.07601 108 3S -0.22499 0.62759 0.75111 0.90609 -0.14719 109 3PX -0.66031 -0.02706 0.46734 -0.48786 0.40146 110 3PY 0.03062 0.11258 -0.72889 0.08048 0.10928 111 3PZ -0.65776 0.18350 0.29865 -0.13026 0.32056 112 4XX 0.07872 0.01961 -0.03924 0.19874 -0.07329 113 4YY 0.01519 -0.01404 0.01423 -0.03545 0.00871 114 4ZZ -0.06173 -0.04554 0.03967 -0.18439 0.05456 115 4XY -0.00894 -0.09332 -0.05519 -0.10485 0.00692 116 4XZ 0.04582 0.07844 -0.01923 0.02138 0.01044 117 4YZ 0.01429 0.00004 0.02078 -0.20731 0.04521 118 14 H 1S -0.12169 -0.05087 0.10318 -0.11338 0.08007 119 2S -0.08650 0.03332 -0.01527 -0.17741 0.06831 120 15 H 1S 0.16694 -0.06067 -0.08236 -0.06650 -0.06477 121 2S 0.31878 -0.18834 -0.10473 0.15566 -0.17350 122 16 C 1S -0.00560 -0.01502 0.00212 -0.01932 0.00115 123 2S -0.20238 -0.34556 0.07059 -0.27328 0.01322 124 2PX -0.04333 0.02123 0.08293 0.11882 0.04832 125 2PY 0.02640 -0.01459 0.00237 -0.05489 -0.03034 126 2PZ -0.15796 -0.07908 -0.01243 0.10909 0.07494 127 3S 0.22303 0.62381 -0.75344 0.91202 0.13931 128 3PX 0.66147 -0.03162 -0.46751 -0.49133 -0.39695 129 3PY 0.03042 -0.11668 -0.72847 -0.07826 0.10984 130 3PZ 0.65782 0.18048 -0.29998 -0.13229 -0.31887 131 4XX -0.07868 0.02006 0.03952 0.19932 0.07133 132 4YY -0.01515 -0.01405 -0.01425 -0.03556 -0.00843 133 4ZZ 0.06174 -0.04589 -0.03974 -0.18476 -0.05269 134 4XY -0.00919 0.09308 -0.05550 0.10514 0.00579 135 4XZ -0.04580 0.07849 0.01881 0.02103 -0.01071 136 4YZ 0.01444 0.00010 0.02119 0.20779 0.04317 137 17 H 1S 0.12165 -0.05165 -0.10309 -0.11412 -0.07908 138 2S 0.08714 0.03290 0.01493 -0.17838 -0.06647 139 18 H 1S -0.16712 -0.05969 0.08257 -0.06616 0.06516 140 2S -0.31915 -0.18690 0.10586 0.15693 0.17200 141 19 O 1S -0.01061 0.02156 -0.00675 0.00886 0.00815 142 2S -0.04461 0.12547 -0.02800 0.12571 0.14921 143 2PX 0.12113 -0.20616 0.36758 0.06644 -0.01159 144 2PY 0.06181 -0.05994 -0.17775 0.00961 0.03246 145 2PZ 0.14369 -0.10154 -0.31209 -0.02757 -0.14400 146 3S 0.79550 -0.80927 0.06152 -0.37268 -0.36101 147 3PX 0.05032 0.43444 -1.20336 -0.22344 -0.03678 148 3PY 0.01583 -0.09215 0.65536 -0.04560 0.00757 149 3PZ -0.24659 0.11982 0.99175 0.01588 0.42702 150 4XX -0.04124 0.08616 -0.03462 0.21387 0.28866 151 4YY 0.01037 -0.11539 -0.11827 -0.02370 0.03088 152 4ZZ -0.03169 0.19946 0.11126 -0.06897 -0.20062 153 4XY 0.04240 -0.12324 0.05247 0.03989 -0.14874 154 4XZ -0.08886 0.00087 -0.05586 0.07715 0.00794 155 4YZ -0.00080 0.02567 -0.08104 0.13181 -0.13456 156 20 O 1S 0.01062 0.02161 0.00666 0.00883 -0.00828 157 2S 0.04426 0.12630 0.02738 0.12512 -0.15058 158 2PX -0.12156 -0.20766 -0.36701 0.06698 0.01144 159 2PY 0.06266 0.05887 -0.17803 -0.00920 0.03265 160 2PZ -0.14391 -0.09981 0.31226 -0.02666 0.14424 161 3S -0.79614 -0.81036 -0.05818 -0.37188 0.36588 162 3PX -0.04962 0.43988 1.20221 -0.22477 0.03760 163 3PY 0.01445 0.09565 0.65537 0.04526 0.00631 164 3PZ 0.24643 0.11506 -0.99166 0.01350 -0.42692 165 4XX 0.04124 0.08606 0.03438 0.21127 -0.29066 166 4YY -0.01071 -0.11462 0.11879 -0.02374 -0.03042 167 4ZZ 0.03190 0.19949 -0.11230 -0.06680 0.20073 168 4XY 0.04238 0.12347 0.05188 -0.04102 -0.14871 169 4XZ 0.08916 0.00068 0.05608 0.07685 -0.00866 170 4YZ -0.00079 -0.02617 -0.08080 -0.13264 -0.13343 171 21 C 1S -0.00010 -0.03036 0.00004 0.00971 -0.00002 172 2S -0.00173 -0.60700 0.00088 0.11414 -0.00009 173 2PX -0.00052 -0.04910 0.00002 0.02168 -0.00012 174 2PY -0.05382 0.00057 0.22291 0.00008 0.03989 175 2PZ 0.00003 0.00514 0.00008 -0.02163 0.00017 176 3S 0.00315 1.60187 -0.00244 -0.31431 -0.00037 177 3PX 0.00083 -0.01446 -0.00007 -0.03756 0.00007 178 3PY 0.11030 0.00306 1.23008 0.00000 0.11883 179 3PZ -0.00004 -0.43544 0.00095 0.08736 -0.00007 180 4XX 0.00000 -0.12471 0.00027 0.05232 -0.00015 181 4YY -0.00010 0.11808 -0.00025 0.03361 -0.00043 182 4ZZ -0.00009 -0.02312 0.00001 -0.07293 0.00050 183 4XY -0.00425 0.00038 0.09898 0.00144 0.34796 184 4XZ 0.00014 0.13131 -0.00029 0.07208 -0.00030 185 4YZ 0.02872 -0.00019 -0.18242 0.00178 0.38355 186 22 H 1S -0.00044 -0.22275 0.00031 0.02634 0.00007 187 2S -0.00004 -0.25982 0.00036 -0.01617 0.00027 188 23 H 1S -0.00039 -0.09040 0.00013 0.00824 0.00008 189 2S -0.00044 -0.04213 0.00004 0.09276 -0.00024 121 122 123 124 125 V V V V V Eigenvalues -- 1.46359 1.47631 1.48043 1.54388 1.58072 1 1 C 1S -0.00204 -0.03944 -0.00307 0.00011 0.01757 2 2S -0.19872 -0.59438 0.04131 -0.17740 0.53574 3 2PX -0.10356 -0.11968 0.03084 0.05559 -0.06317 4 2PY -0.10823 0.04956 0.03948 -0.07653 0.01513 5 2PZ 0.12242 0.04184 0.01848 0.20760 -0.08589 6 3S -0.31850 4.11327 0.27702 -0.31051 -2.03317 7 3PX 0.13137 1.09209 -0.21603 0.16464 -0.40224 8 3PY 0.57608 2.30245 -0.41751 0.51356 -1.01610 9 3PZ -0.32106 -1.88456 0.20854 -0.31830 1.08755 10 4XX 0.03218 0.09527 -0.20128 -0.12379 -0.09095 11 4YY -0.01335 0.01538 0.03591 -0.06578 -0.00590 12 4ZZ -0.01763 -0.13165 0.16404 0.22285 0.04772 13 4XY 0.26332 0.02387 0.18776 -0.33314 -0.03748 14 4XZ 0.01892 -0.14790 0.16853 0.10048 -0.10090 15 4YZ 0.05014 0.02540 0.00531 -0.27972 0.01773 16 2 C 1S -0.03858 -0.00349 -0.02071 -0.00745 0.01581 17 2S -0.42592 0.22364 -0.20114 0.08500 0.40622 18 2PX 0.03734 -0.02712 0.02520 0.02091 -0.17055 19 2PY 0.05933 0.12207 -0.08616 0.01759 0.01025 20 2PZ 0.04748 -0.19273 0.06416 -0.00151 0.00533 21 3S 1.67183 -1.93276 0.66136 -0.31047 -0.20311 22 3PX 0.18748 -0.59087 0.35799 -0.63002 0.07958 23 3PY -0.38665 -1.94932 0.45705 -0.47225 0.35536 24 3PZ -0.14017 0.27313 -0.46744 0.46754 0.20984 25 4XX -0.09082 -0.04630 0.01973 -0.04868 -0.12722 26 4YY 0.00745 -0.10962 0.11018 0.05341 0.04552 27 4ZZ 0.04636 0.09453 -0.15613 -0.00782 0.05314 28 4XY -0.09336 0.23867 -0.17823 -0.10074 0.07660 29 4XZ -0.10377 0.01025 -0.13554 -0.01141 -0.02456 30 4YZ -0.16453 0.01487 -0.04232 -0.02863 0.10230 31 3 C 1S -0.03856 0.00380 -0.02071 -0.00741 -0.01582 32 2S -0.42728 -0.22062 -0.20240 0.08609 -0.40628 33 2PX 0.03749 0.02698 0.02515 0.02068 0.17061 34 2PY -0.05873 0.12199 0.08677 -0.01787 0.01025 35 2PZ 0.04849 0.19233 0.06526 -0.00170 -0.00530 36 3S 1.68413 1.92062 0.67344 -0.31146 0.20323 37 3PX 0.19061 0.58840 0.36192 -0.62978 -0.08064 38 3PY 0.37571 -1.94838 -0.46843 0.47233 0.35591 39 3PZ -0.14086 -0.27094 -0.46930 0.46796 -0.20931 40 4XX -0.09063 0.04691 0.01980 -0.04888 0.12719 41 4YY 0.00794 0.10907 0.11078 0.05343 -0.04551 42 4ZZ 0.04601 -0.09415 -0.15648 -0.00764 -0.05300 43 4XY 0.09476 0.23728 0.17940 0.10037 0.07687 44 4XZ -0.10394 -0.00866 -0.13548 -0.01142 0.02458 45 4YZ 0.16454 0.01371 0.04229 0.02846 0.10257 46 4 C 1S -0.00178 0.03946 -0.00285 0.00011 -0.01758 47 2S -0.19443 0.59513 0.04477 -0.17684 -0.53614 48 2PX -0.10305 0.12020 0.03149 0.05543 0.06317 49 2PY 0.10841 0.04934 -0.03928 0.07636 0.01529 50 2PZ 0.12218 -0.04238 0.01818 0.20745 0.08614 51 3S -0.34516 -4.11273 0.25275 -0.31159 2.03275 52 3PX 0.12563 -1.09209 -0.22305 0.16442 0.40280 53 3PY -0.56273 2.30218 0.43131 -0.51251 -1.01656 54 3PZ -0.30992 1.88515 0.22024 -0.31748 -1.08826 55 4XX 0.03168 -0.09434 -0.20160 -0.12403 0.09105 56 4YY -0.01355 -0.01564 0.03571 -0.06570 0.00584 57 4ZZ -0.01682 0.13111 0.16462 0.22292 -0.04774 58 4XY -0.26314 0.02657 -0.18771 0.33317 -0.03730 59 4XZ 0.01970 0.14721 0.16921 0.10023 0.10092 60 4YZ -0.04997 0.02607 -0.00519 0.27960 0.01805 61 5 H 1S 0.10529 0.33249 -0.19761 0.04215 -0.22041 62 2S 0.30369 0.70277 -0.16333 0.27151 -0.33583 63 6 H 1S 0.10356 -0.33199 -0.19973 0.04186 0.22050 64 2S 0.30002 -0.70315 -0.16778 0.27114 0.33627 65 7 C 1S 0.01784 0.01000 0.01187 0.01099 -0.01992 66 2S 0.20753 0.46778 0.17569 0.32054 -0.04565 67 2PX 0.01978 0.15371 0.04986 0.13039 0.01487 68 2PY 0.01798 -0.08497 0.04715 -0.01337 0.00341 69 2PZ 0.06324 0.04158 0.09659 0.12361 -0.03541 70 3S -0.66271 -1.40102 -0.37732 -0.56576 -0.69370 71 3PX 0.18747 0.15836 -0.00817 -0.05061 0.95708 72 3PY 0.15943 -0.16883 -0.02596 0.13188 -0.17262 73 3PZ -0.32450 -0.28385 -0.19742 -0.22530 -0.41299 74 4XX 0.11114 -0.07209 -0.16820 0.06336 -0.04946 75 4YY 0.04558 -0.01181 0.07080 0.08405 -0.00108 76 4ZZ -0.15810 0.05540 0.06988 -0.19105 -0.04443 77 4XY -0.00766 -0.00240 -0.17020 -0.12009 -0.03185 78 4XZ 0.04463 -0.08371 -0.10269 -0.03787 -0.01102 79 4YZ 0.09258 0.03027 -0.21919 -0.02607 -0.04393 80 8 H 1S 0.03911 -0.01410 0.07692 0.06713 -0.10849 81 2S -0.03342 0.06820 -0.09859 0.04380 -0.07642 82 9 C 1S 0.01777 -0.01014 0.01182 0.01098 0.01999 83 2S 0.20456 -0.46985 0.17331 0.32072 0.04617 84 2PX 0.01881 -0.15423 0.04898 0.13035 -0.01474 85 2PY -0.01850 -0.08484 -0.04778 0.01329 0.00319 86 2PZ 0.06275 -0.04218 0.09646 0.12353 0.03560 87 3S -0.65421 1.40628 -0.37069 -0.56772 0.69191 88 3PX 0.18693 -0.15855 -0.00888 -0.04865 -0.95680 89 3PY -0.16082 -0.16766 0.02581 -0.13043 -0.17305 90 3PZ -0.32206 0.28531 -0.19612 -0.22602 0.41224 91 4XX 0.11128 0.07283 -0.16788 0.06284 0.05004 92 4YY 0.04577 0.01125 0.07047 0.08393 0.00113 93 4ZZ -0.15835 -0.05545 0.07001 -0.19054 0.04395 94 4XY 0.00762 -0.00301 0.17026 0.12015 -0.03122 95 4XZ 0.04513 0.08401 -0.10230 -0.03797 0.01146 96 4YZ -0.09233 0.02974 0.21924 0.02629 -0.04358 97 10 H 1S 0.03934 0.01347 0.07720 0.06698 0.10882 98 2S -0.03344 -0.06833 -0.09943 0.04322 0.07626 99 11 H 1S -0.22708 0.27646 -0.03871 -0.14353 -0.03929 100 2S -0.32077 0.51768 0.14815 -0.12420 -0.21284 101 12 H 1S -0.22859 -0.27524 -0.04029 -0.14349 0.03912 102 2S -0.32355 -0.51688 0.14513 -0.12421 0.21276 103 13 C 1S 0.04094 0.01470 0.01356 -0.01627 0.02508 104 2S 0.58595 0.20193 -0.01175 -0.23616 0.30248 105 2PX -0.03156 0.00585 0.10823 -0.05301 0.07014 106 2PY -0.06282 0.01589 0.03206 0.05042 0.01588 107 2PZ 0.03418 -0.11452 -0.08762 0.05839 0.07878 108 3S -1.52268 -1.92418 -0.76666 1.02415 -1.04017 109 3PX 0.20388 0.70698 0.14099 -0.27614 -0.42307 110 3PY -0.33406 0.20378 -0.26480 0.17714 0.06161 111 3PZ -0.27843 0.18037 -0.00126 0.05913 -0.54337 112 4XX 0.17114 -0.06995 0.00019 -0.00384 0.05969 113 4YY 0.04056 0.00894 0.00897 0.03962 0.00339 114 4ZZ -0.16537 0.06346 0.01018 -0.04912 -0.04453 115 4XY -0.10170 0.03815 0.08778 -0.17340 0.00060 116 4XZ -0.02989 0.07622 -0.01321 0.10930 0.03416 117 4YZ -0.20388 0.04515 -0.00590 -0.00413 0.00782 118 14 H 1S 0.15315 0.14356 0.05709 -0.07732 -0.02207 119 2S 0.11758 0.27272 0.12279 -0.12132 -0.00823 120 15 H 1S 0.21409 -0.05268 0.00904 0.00307 0.19099 121 2S 0.14825 -0.08514 0.04878 -0.04073 0.34352 122 16 C 1S 0.04084 -0.01497 0.01345 -0.01633 -0.02509 123 2S 0.58461 -0.20440 -0.01319 -0.23683 -0.30256 124 2PX -0.03158 -0.00654 0.10819 -0.05286 -0.07025 125 2PY 0.06286 0.01565 -0.03192 -0.05047 0.01590 126 2PZ 0.03482 0.11472 -0.08693 0.05841 -0.07866 127 3S -1.51114 1.93519 -0.75418 1.02610 1.04111 128 3PX 0.19959 -0.70812 0.13656 -0.27633 0.42281 129 3PY 0.33556 0.20066 0.26614 -0.17653 0.06129 130 3PZ -0.27934 -0.17827 -0.00234 0.05872 0.54325 131 4XX 0.17147 0.06871 0.00064 -0.00392 -0.05968 132 4YY 0.04046 -0.00909 0.00888 0.03972 -0.00330 133 4ZZ -0.16563 -0.06235 0.00980 -0.04922 0.04441 134 4XY 0.10191 0.03795 -0.08760 0.17333 0.00087 135 4XZ -0.03046 -0.07599 -0.01369 0.10942 -0.03404 136 4YZ 0.20421 0.04382 0.00611 0.00417 0.00783 137 17 H 1S 0.15222 -0.14451 0.05617 -0.07757 0.02205 138 2S 0.11608 -0.27355 0.12099 -0.12154 0.00800 139 18 H 1S 0.21438 0.05153 0.00927 0.00295 -0.19087 140 2S 0.14871 0.08387 0.04926 -0.04064 -0.34353 141 19 O 1S -0.00986 -0.01627 -0.00082 -0.00085 -0.04380 142 2S -0.10387 -0.25058 -0.00267 0.03230 -0.87048 143 2PX -0.04936 0.00773 -0.01792 0.01948 -0.11777 144 2PY 0.03004 -0.05451 0.01097 0.01483 -0.17904 145 2PZ 0.03406 0.04722 0.07386 0.03344 -0.00761 146 3S 0.37341 0.83796 -0.01105 0.00724 2.27339 147 3PX 0.35504 0.07962 0.11573 0.10432 0.40684 148 3PY -0.07788 0.18319 -0.05866 -0.07406 0.57732 149 3PZ -0.16003 -0.20051 -0.29210 -0.14691 -0.11517 150 4XX -0.14788 -0.09228 0.14959 -0.05948 -0.17301 151 4YY -0.02588 -0.09904 -0.04007 0.01238 -0.34434 152 4ZZ 0.07548 -0.00907 -0.11419 0.06086 -0.10601 153 4XY -0.05072 0.15364 0.03284 -0.04648 -0.10550 154 4XZ -0.06042 0.04149 0.08033 -0.06311 0.22300 155 4YZ -0.07977 0.14302 0.11681 -0.05952 -0.06746 156 20 O 1S -0.00981 0.01629 -0.00071 -0.00091 0.04376 157 2S -0.10328 0.25079 -0.00093 0.03112 0.87019 158 2PX -0.04942 -0.00745 -0.01810 0.01942 0.11797 159 2PY -0.03013 -0.05421 -0.01141 -0.01456 -0.17911 160 2PZ 0.03368 -0.04768 0.07372 0.03334 0.00768 161 3S 0.37045 -0.83873 -0.01658 0.01057 -2.27197 162 3PX 0.35443 -0.08162 0.11581 0.10449 -0.40668 163 3PY 0.07837 0.18213 0.06022 0.07311 0.57708 164 3PZ -0.15881 0.20262 -0.29140 -0.14715 0.11470 165 4XX -0.14752 0.09183 0.15019 -0.05954 0.17274 166 4YY -0.02577 0.09933 -0.03910 0.01187 0.34423 167 4ZZ 0.07551 0.00943 -0.11436 0.06056 0.10611 168 4XY 0.05142 0.15360 -0.03208 0.04610 -0.10523 169 4XZ -0.06042 -0.04167 0.08021 -0.06266 -0.22307 170 4YZ 0.08030 0.14352 -0.11605 0.05901 -0.06712 171 21 C 1S -0.01852 0.00007 -0.01834 -0.01119 -0.00001 172 2S -0.24048 0.00099 -0.22874 -0.09996 -0.00004 173 2PX -0.02430 0.00007 -0.02201 -0.00733 0.00001 174 2PY -0.00002 0.02338 0.00017 -0.00011 0.15043 175 2PZ -0.02455 0.00021 -0.04452 -0.03855 0.00000 176 3S 0.81950 -0.00368 0.82354 0.45562 0.00024 177 3PX 0.18292 -0.00096 0.27579 0.26553 0.00018 178 3PY -0.00009 0.07051 0.00056 -0.00030 0.26785 179 3PZ -0.01445 -0.00048 0.20567 0.13908 0.00037 180 4XX -0.05817 -0.00002 0.05613 -0.04563 -0.00008 181 4YY 0.02261 -0.00007 0.02076 0.05056 0.00004 182 4ZZ 0.02431 0.00010 -0.08382 -0.01715 0.00002 183 4XY -0.00036 -0.16850 -0.00046 0.00018 0.04389 184 4XZ -0.01213 -0.00018 0.03803 0.00682 0.00008 185 4YZ -0.00043 -0.22649 -0.00068 0.00028 0.03120 186 22 H 1S -0.04647 0.00020 -0.03969 0.02954 0.00006 187 2S -0.00248 0.00008 -0.00473 0.08090 0.00010 188 23 H 1S -0.07284 0.00039 -0.11639 -0.09064 -0.00009 189 2S -0.17977 0.00094 -0.22849 -0.13912 -0.00021 126 127 128 129 130 V V V V V Eigenvalues -- 1.63310 1.65283 1.65743 1.71051 1.72675 1 1 C 1S 0.01518 0.02556 -0.00451 -0.00740 0.01028 2 2S 0.29182 0.51510 -0.02521 -0.06341 0.10091 3 2PX -0.03206 0.01988 -0.04084 -0.08800 -0.02871 4 2PY 0.01194 0.02414 -0.04871 0.07001 -0.04401 5 2PZ -0.07255 -0.11094 0.07995 0.09061 -0.05374 6 3S -1.76657 -3.05421 -0.26630 0.01824 -0.39970 7 3PX -0.38093 -0.94038 0.07783 -0.05016 0.07429 8 3PY -0.14702 -1.48895 0.21160 -0.29440 0.08634 9 3PZ 1.22108 1.84507 0.10304 0.15562 0.17762 10 4XX 0.13563 0.03516 -0.10330 0.11078 0.06002 11 4YY 0.01995 0.00802 0.03731 -0.09606 0.13897 12 4ZZ -0.15318 -0.06382 0.04275 -0.01874 -0.20316 13 4XY -0.07097 -0.09285 -0.05354 0.06199 0.02252 14 4XZ -0.15981 -0.10356 -0.09814 -0.20887 -0.03100 15 4YZ 0.02176 0.00794 -0.14326 0.02294 0.01230 16 2 C 1S -0.03790 -0.00201 -0.07564 -0.00673 0.00869 17 2S -0.55913 -0.15786 -0.82038 -0.09236 -0.08845 18 2PX 0.02993 0.01839 0.06139 -0.02504 -0.05379 19 2PY 0.01325 -0.00483 0.03516 -0.10076 -0.00168 20 2PZ 0.05030 0.10206 0.08858 -0.02786 0.06112 21 3S 2.70447 1.96844 2.81092 0.32452 0.15953 22 3PX -0.23206 0.29352 -0.27393 0.05242 -0.21738 23 3PY 0.60062 1.22835 -0.35077 0.76346 0.29187 24 3PZ -0.05869 -0.08748 -0.74108 -0.00494 0.00231 25 4XX -0.11803 -0.09997 0.03405 0.01600 0.05267 26 4YY -0.08095 0.00667 -0.04899 -0.00208 -0.09163 27 4ZZ 0.20819 0.13938 -0.06727 0.00067 0.10090 28 4XY 0.10067 0.04832 0.14282 -0.10122 0.05403 29 4XZ 0.19282 0.16952 0.03308 0.07145 0.05203 30 4YZ -0.03181 0.02851 0.13386 0.11153 -0.14205 31 3 C 1S 0.03780 0.00240 -0.07574 -0.00669 0.00880 32 2S 0.55814 0.16231 -0.82076 -0.09198 -0.08687 33 2PX -0.03007 -0.01880 0.06129 -0.02530 -0.05370 34 2PY 0.01335 -0.00453 -0.03524 0.10090 0.00136 35 2PZ -0.05029 -0.10247 0.08814 -0.02779 0.06084 36 3S -2.70043 -1.98317 2.80445 0.32131 0.15383 37 3PX 0.23225 -0.29259 -0.27697 0.05178 -0.21657 38 3PY 0.59999 1.22570 0.35768 -0.76309 -0.28922 39 3PZ 0.05869 0.09253 -0.74061 -0.00421 0.00054 40 4XX 0.11780 0.09965 0.03451 0.01610 0.05298 41 4YY 0.08103 -0.00608 -0.04923 -0.00195 -0.09165 42 4ZZ -0.20840 -0.13918 -0.06784 0.00046 0.10081 43 4XY 0.10035 0.04945 -0.14274 0.10141 -0.05394 44 4XZ -0.19312 -0.17002 0.03231 0.07138 0.05208 45 4YZ -0.03205 0.02942 -0.13371 -0.11171 0.14215 46 4 C 1S -0.01516 -0.02555 -0.00464 -0.00741 0.01020 47 2S -0.29148 -0.51543 -0.02803 -0.06356 0.10038 48 2PX 0.03201 -0.01955 -0.04096 -0.08800 -0.02884 49 2PY 0.01191 0.02389 0.04878 -0.07000 0.04395 50 2PZ 0.07254 0.11090 0.08056 0.09066 -0.05381 51 3S 1.76520 3.05531 -0.25034 0.01914 -0.39354 52 3PX 0.38049 0.93991 0.08270 -0.05004 0.07612 53 3PY -0.14655 -1.48726 -0.22063 0.29407 -0.08691 54 3PZ -1.22012 -1.84592 0.09443 0.15546 0.17358 55 4XX -0.13594 -0.03489 -0.10330 0.11059 0.05998 56 4YY -0.01978 -0.00834 0.03728 -0.09615 0.13897 57 4ZZ 0.15324 0.06409 0.04292 -0.01854 -0.20313 58 4XY -0.07117 -0.09315 0.05302 -0.06197 -0.02248 59 4XZ 0.15972 0.10444 -0.09786 -0.20887 -0.03094 60 4YZ 0.02185 0.00770 0.14320 -0.02303 -0.01216 61 5 H 1S -0.05917 -0.28582 -0.08799 -0.18701 0.06366 62 2S -0.26123 -0.65728 0.07552 -0.06491 0.03325 63 6 H 1S 0.05893 0.28596 -0.08649 -0.18712 0.06395 64 2S 0.26099 0.65685 0.07881 -0.06488 0.03422 65 7 C 1S 0.02900 -0.01239 0.04921 0.02585 0.02306 66 2S 0.18051 -0.38095 0.63537 0.26913 0.12317 67 2PX 0.05034 -0.15990 0.00259 0.01467 0.00186 68 2PY -0.12533 -0.00033 -0.07954 0.06463 -0.09278 69 2PZ -0.02931 -0.10134 0.04726 0.03404 0.01946 70 3S -0.25670 1.40921 -2.14825 -1.05067 -0.85901 71 3PX -0.63077 -0.05065 0.05061 0.26696 -0.02124 72 3PY 1.41152 0.35817 0.94258 0.25148 0.67337 73 3PZ 0.48405 0.18960 -0.45006 -0.20212 0.07782 74 4XX 0.13924 -0.20824 -0.12634 0.00384 0.05169 75 4YY -0.00286 -0.01059 0.02804 -0.03228 0.00615 76 4ZZ -0.06395 0.25964 0.11608 0.08829 -0.00693 77 4XY -0.13116 -0.00679 0.11838 -0.12711 -0.26564 78 4XZ 0.14248 -0.02817 0.00232 0.17495 0.15363 79 4YZ 0.09075 -0.08508 0.18737 -0.09298 -0.05869 80 8 H 1S 0.35042 -0.11473 0.19910 0.16730 0.21308 81 2S 0.69464 -0.00240 0.30374 0.15007 0.32067 82 9 C 1S -0.02902 0.01214 0.04936 0.02594 0.02308 83 2S -0.18072 0.37840 0.63784 0.27043 0.12333 84 2PX -0.05022 0.16012 0.00335 0.01483 0.00164 85 2PY -0.12490 -0.00099 0.07978 -0.06466 0.09287 86 2PZ 0.02936 0.10122 0.04771 0.03398 0.01964 87 3S 0.25619 -1.39735 -2.15594 -1.05765 -0.86315 88 3PX 0.62973 0.05079 0.04936 0.26797 -0.01660 89 3PY 1.41008 0.36469 -0.94361 -0.24795 -0.67083 90 3PZ -0.48302 -0.18770 -0.44999 -0.20255 0.07546 91 4XX -0.13963 0.20880 -0.12491 0.00387 0.05183 92 4YY 0.00281 0.01070 0.02843 -0.03250 0.00586 93 4ZZ 0.06425 -0.26055 0.11423 0.08841 -0.00684 94 4XY -0.13175 -0.00589 -0.11819 0.12678 0.26561 95 4XZ -0.14286 0.02771 0.00260 0.17501 0.15388 96 4YZ 0.09070 -0.08444 -0.18791 0.09284 0.05867 97 10 H 1S -0.35000 0.11294 0.20022 0.16742 0.21266 98 2S -0.69378 0.00022 0.30518 0.14974 0.31925 99 11 H 1S 0.09936 -0.08164 -0.46190 0.09872 0.14111 100 2S 0.05849 -0.25211 -0.45024 0.35982 0.09571 101 12 H 1S -0.09985 0.08406 -0.46109 0.09843 0.14113 102 2S -0.05880 0.25474 -0.44859 0.35964 0.09618 103 13 C 1S -0.02048 -0.03146 0.03047 0.01009 -0.00476 104 2S -0.29087 -0.42247 0.30210 0.15828 -0.04306 105 2PX -0.01811 0.02339 0.06200 -0.07376 0.02470 106 2PY -0.02954 -0.03945 0.00736 0.01722 -0.09677 107 2PZ 0.00133 0.05410 -0.00335 0.08695 0.00208 108 3S 1.54363 2.26627 -1.39017 -0.40553 0.23761 109 3PX -0.37237 -0.65617 0.29984 0.21462 0.04501 110 3PY -0.19839 -0.43980 -0.48314 0.07794 0.26663 111 3PZ -0.00234 -0.21996 -0.12877 -0.25962 0.06379 112 4XX -0.02458 0.01212 -0.11020 -0.10373 -0.00136 113 4YY 0.01553 0.01774 0.03418 0.14713 -0.09830 114 4ZZ 0.01164 -0.05254 0.10553 -0.03444 0.09466 115 4XY -0.01462 -0.04988 0.18802 -0.17669 -0.10381 116 4XZ -0.03647 -0.05449 -0.07737 0.21766 0.05811 117 4YZ 0.09348 0.04881 0.04039 0.08398 0.20331 118 14 H 1S -0.14675 -0.18610 0.14197 0.06150 0.03283 119 2S -0.10592 -0.26028 0.06677 -0.12844 -0.06733 120 15 H 1S -0.01171 0.03049 0.10055 0.04098 -0.07681 121 2S -0.04994 0.04593 0.15700 0.01833 -0.04749 122 16 C 1S 0.02052 0.03130 0.03070 0.01031 -0.00493 123 2S 0.29107 0.42080 0.30523 0.16086 -0.04549 124 2PX 0.01836 -0.02374 0.06172 -0.07388 0.02511 125 2PY -0.02938 -0.03931 -0.00758 -0.01738 0.09686 126 2PZ -0.00147 -0.05411 -0.00359 0.08694 0.00197 127 3S -1.54542 -2.25845 -1.40488 -0.41542 0.24388 128 3PX 0.37270 0.65449 0.30318 0.21593 0.04440 129 3PY -0.19788 -0.44259 0.47997 -0.07954 -0.26522 130 3PZ 0.00187 0.22023 -0.12785 -0.25975 0.06329 131 4XX 0.02455 -0.01144 -0.11018 -0.10365 -0.00131 132 4YY -0.01575 -0.01795 0.03400 0.14719 -0.09815 133 4ZZ -0.01136 0.05189 0.10588 -0.03447 0.09433 134 4XY -0.01479 -0.04847 -0.18842 0.17637 0.10399 135 4XZ 0.03615 0.05496 -0.07712 0.21763 0.05848 136 4YZ 0.09339 0.04906 -0.04029 -0.08370 -0.20329 137 17 H 1S 0.14690 0.18524 0.14309 0.06236 0.03223 138 2S 0.10583 0.25979 0.06820 -0.12772 -0.06784 139 18 H 1S 0.01188 -0.03086 0.10061 0.04158 -0.07737 140 2S 0.05012 -0.04678 0.15682 0.01867 -0.04769 141 19 O 1S 0.00750 0.01325 -0.00505 -0.04323 0.03283 142 2S 0.07651 0.23190 -0.04789 -0.52449 0.54180 143 2PX -0.07049 0.01767 -0.09564 -0.01543 -0.04335 144 2PY 0.03317 0.04928 0.09397 0.01469 0.17551 145 2PZ 0.09635 -0.06574 0.12532 0.05499 0.02418 146 3S -0.33420 -0.69401 0.30951 1.86239 -1.65337 147 3PX 0.43831 -0.18541 0.71661 0.23586 0.59128 148 3PY -0.34127 -0.17785 -0.43406 0.37274 -0.95647 149 3PZ -0.33383 0.07622 -0.57106 -0.24011 -0.46041 150 4XX -0.17483 0.22758 -0.01273 -0.11502 0.11285 151 4YY 0.21370 0.06374 -0.08762 -0.29595 0.15609 152 4ZZ 0.04444 -0.12465 0.05934 0.03367 0.11213 153 4XY -0.06180 0.14566 0.01051 -0.05924 -0.10051 154 4XZ 0.04727 0.06921 0.04796 0.23547 -0.09731 155 4YZ -0.19899 0.26935 0.08840 -0.01329 0.09900 156 20 O 1S -0.00743 -0.01322 -0.00508 -0.04329 0.03274 157 2S -0.07606 -0.23138 -0.04830 -0.52530 0.54032 158 2PX 0.07023 -0.01702 -0.09562 -0.01540 -0.04340 159 2PY 0.03304 0.04989 -0.09396 -0.01452 -0.17529 160 2PZ -0.09620 0.06501 0.12581 0.05497 0.02422 161 3S 0.33225 0.69176 0.31102 1.86509 -1.64839 162 3PX -0.43785 0.18135 0.71768 0.23606 0.59218 163 3PY -0.34022 -0.18043 0.43434 -0.37363 0.95564 164 3PZ 0.33330 -0.07303 -0.57171 -0.24025 -0.46067 165 4XX 0.17525 -0.22760 -0.01411 -0.11520 0.11235 166 4YY -0.21359 -0.06307 -0.08743 -0.29643 0.15582 167 4ZZ -0.04452 0.12430 0.06023 0.03370 0.11189 168 4XY -0.06169 0.14552 -0.00970 0.05927 0.10063 169 4XZ -0.04730 -0.06980 0.04745 0.23553 -0.09693 170 4YZ -0.19943 0.26985 -0.08679 0.01321 -0.09875 171 21 C 1S 0.00000 0.00009 -0.04335 0.01432 -0.05709 172 2S -0.00011 0.00086 -0.43880 0.31476 -0.74128 173 2PX 0.00003 -0.00006 0.00688 0.00172 0.06926 174 2PY -0.17997 -0.02280 0.00015 -0.00015 -0.00008 175 2PZ -0.00019 0.00033 -0.09974 -0.02447 -0.13086 176 3S 0.00111 -0.00491 2.04964 -1.09813 3.44596 177 3PX 0.00030 -0.00075 0.38454 -0.25955 0.59558 178 3PY -0.49173 -0.06229 0.00024 -0.00044 0.00007 179 3PZ -0.00003 0.00010 -0.08501 0.52925 -0.47052 180 4XX 0.00003 -0.00004 0.01568 -0.03705 -0.09965 181 4YY 0.00011 -0.00019 0.06299 -0.05463 0.29687 182 4ZZ -0.00009 0.00011 -0.05270 0.08900 -0.16085 183 4XY 0.00598 -0.13827 -0.00030 -0.00012 -0.00006 184 4XZ 0.00005 -0.00031 0.04987 0.19051 0.06648 185 4YZ 0.12931 -0.09202 -0.00018 -0.00005 0.00007 186 22 H 1S -0.00008 0.00055 -0.19307 0.06737 -0.25840 187 2S -0.00001 0.00031 -0.11814 0.14047 -0.28806 188 23 H 1S -0.00003 0.00048 -0.19428 -0.03645 -0.19782 189 2S -0.00026 0.00060 -0.26325 -0.06474 -0.33594 131 132 133 134 135 V V V V V Eigenvalues -- 1.75632 1.76377 1.78707 1.85416 1.86721 1 1 C 1S -0.02311 0.00063 0.00812 -0.01856 0.00398 2 2S -0.23271 0.09319 0.10265 -0.02208 0.02802 3 2PX -0.01421 0.03953 -0.08597 0.05058 -0.01024 4 2PY 0.00967 0.01918 0.12560 0.09448 -0.06255 5 2PZ -0.03836 -0.10119 0.08796 -0.05185 -0.02808 6 3S 2.08515 0.17169 -0.44173 1.29651 -0.18527 7 3PX 0.46481 0.20512 -0.06405 0.30969 0.15357 8 3PY 0.17736 0.17122 -0.26264 0.47904 0.26474 9 3PZ -1.35478 -0.32622 0.34061 -0.63416 -0.07968 10 4XX 0.06211 0.09334 0.05605 -0.08960 0.02740 11 4YY 0.00637 -0.09531 -0.08861 0.12904 0.08310 12 4ZZ -0.03672 -0.01071 0.05458 -0.00361 -0.12641 13 4XY -0.02878 -0.09477 0.12431 0.02651 -0.02726 14 4XZ 0.03834 0.08359 -0.16824 0.11317 0.08679 15 4YZ -0.02077 0.16551 -0.00887 0.02587 -0.02118 16 2 C 1S 0.02975 0.00771 -0.01407 0.00016 -0.00124 17 2S 0.49233 0.37968 -0.11929 -0.18708 0.08812 18 2PX 0.06489 0.11704 0.10723 0.03822 0.06725 19 2PY 0.11820 0.14476 -0.01724 -0.06744 0.10963 20 2PZ -0.13210 -0.15638 -0.05687 0.06587 0.02061 21 3S -1.24043 -0.87246 0.62251 -0.33603 -0.11723 22 3PX 0.67165 -0.28937 -0.13536 -0.22871 -0.36242 23 3PY -0.75923 -0.94139 0.56897 -0.53576 -0.30169 24 3PZ -0.69069 0.05080 0.28703 -0.69403 0.00548 25 4XX 0.12814 0.01234 0.00687 -0.29613 0.04169 26 4YY 0.02998 -0.04435 0.02542 0.16247 -0.07576 27 4ZZ -0.10903 0.02006 -0.01648 0.14585 0.07369 28 4XY 0.09061 -0.16812 -0.10862 -0.06707 -0.12175 29 4XZ 0.04348 0.09485 0.09469 -0.16212 0.08270 30 4YZ -0.05118 0.05811 0.17812 -0.40548 -0.12602 31 3 C 1S -0.02967 0.00791 -0.01410 -0.00014 -0.00117 32 2S -0.49029 0.38271 -0.11986 0.18745 0.08891 33 2PX -0.06460 0.11733 0.10729 -0.03803 0.06743 34 2PY 0.11734 -0.14533 0.01742 -0.06760 -0.11000 35 2PZ 0.13156 -0.15712 -0.05674 -0.06585 0.02064 36 3S 1.23470 -0.88258 0.62368 0.33469 -0.12174 37 3PX -0.67321 -0.28679 -0.13596 0.22839 -0.36330 38 3PY -0.75446 0.94692 -0.56954 -0.53520 0.30467 39 3PZ 0.69027 0.04793 0.28716 0.69396 0.00363 40 4XX -0.12815 0.01298 0.00657 0.29626 0.04147 41 4YY -0.03027 -0.04413 0.02561 -0.16227 -0.07625 42 4ZZ 0.10941 0.01944 -0.01640 -0.14607 0.07441 43 4XY 0.09115 0.16777 0.10859 -0.06677 0.12193 44 4XZ -0.04307 0.09484 0.09475 0.16254 0.08245 45 4YZ -0.05082 -0.05779 -0.17796 -0.40530 0.12655 46 4 C 1S 0.02314 0.00048 0.00814 0.01856 0.00391 47 2S 0.23326 0.09161 0.10288 0.02226 0.02762 48 2PX 0.01458 0.03945 -0.08585 -0.05060 -0.01027 49 2PY 0.00984 -0.01928 -0.12571 0.09448 0.06207 50 2PZ 0.03763 -0.10130 0.08792 0.05173 -0.02813 51 3S -2.08423 0.18561 -0.44331 -1.29635 -0.17934 52 3PX -0.46344 0.20846 -0.06444 -0.30956 0.15528 53 3PY 0.17546 -0.17340 0.26270 0.47867 -0.26586 54 3PZ 1.35294 -0.33510 0.34184 0.63416 -0.08271 55 4XX -0.06164 0.09344 0.05609 0.08972 0.02752 56 4YY -0.00636 -0.09514 -0.08861 -0.12903 0.08334 57 4ZZ 0.03618 -0.01084 0.05458 0.00350 -0.12681 58 4XY -0.02803 0.09484 -0.12422 0.02659 0.02729 59 4XZ -0.03762 0.08400 -0.16832 -0.11301 0.08676 60 4YZ -0.02151 -0.16546 0.00874 0.02585 0.02093 61 5 H 1S 0.11355 0.25195 -0.19339 0.13848 0.13834 62 2S 0.30672 0.09934 -0.09225 0.21655 0.10156 63 6 H 1S -0.11181 0.25281 -0.19344 -0.13836 0.13888 64 2S -0.30601 0.10154 -0.09255 -0.21650 0.10223 65 7 C 1S -0.03250 -0.00289 0.00619 0.00558 0.01963 66 2S -0.39629 -0.05744 0.03084 0.00307 0.30400 67 2PX -0.11000 0.08037 -0.05351 -0.03889 -0.14772 68 2PY 0.03914 -0.08323 -0.00269 0.01450 -0.04960 69 2PZ 0.07947 -0.02665 -0.02064 0.02339 0.19081 70 3S 1.19207 -0.35864 0.21157 -0.21510 -0.37890 71 3PX 1.18266 -0.00535 -0.10509 0.34641 0.06095 72 3PY 0.01857 0.53791 -0.20209 -0.00291 0.08693 73 3PZ -0.68676 0.24081 -0.02612 -0.47522 -0.14206 74 4XX 0.02923 0.06323 0.00696 -0.00797 -0.11107 75 4YY 0.00474 -0.02791 0.02211 0.01087 0.14225 76 4ZZ -0.06622 -0.02782 -0.01873 0.00023 -0.04279 77 4XY -0.05544 -0.16189 0.04352 0.00003 0.22550 78 4XZ 0.00782 0.09868 -0.07660 0.00121 0.25816 79 4YZ -0.11190 0.00559 0.05159 -0.02858 -0.22479 80 8 H 1S -0.22970 0.11917 -0.10855 -0.05026 0.28246 81 2S -0.50918 0.31492 -0.03118 -0.18260 -0.07286 82 9 C 1S 0.03251 -0.00300 0.00619 -0.00554 0.01970 83 2S 0.39639 -0.05852 0.03043 -0.00232 0.30491 84 2PX 0.11042 0.07996 -0.05358 0.03869 -0.14790 85 2PY 0.03942 0.08303 0.00264 0.01442 0.04867 86 2PZ -0.07964 -0.02614 -0.02076 -0.02318 0.19105 87 3S -1.19412 -0.35749 0.21374 0.21490 -0.38135 88 3PX -1.18283 0.00223 -0.10671 -0.34604 0.06471 89 3PY 0.01599 -0.53564 0.20111 -0.00252 -0.08831 90 3PZ 0.68843 0.23664 -0.02543 0.47494 -0.14269 91 4XX -0.02846 0.06339 0.00694 0.00788 -0.11112 92 4YY -0.00489 -0.02795 0.02221 -0.01077 0.14229 93 4ZZ 0.06569 -0.02813 -0.01868 -0.00016 -0.04270 94 4XY -0.05416 0.16203 -0.04351 -0.00020 -0.22687 95 4XZ -0.00722 0.09878 -0.07657 -0.00075 0.25912 96 4YZ -0.11170 -0.00516 -0.05153 -0.02859 0.22526 97 10 H 1S 0.23034 0.11807 -0.10840 0.05031 0.28349 98 2S 0.51060 0.31183 -0.03090 0.18225 -0.07287 99 11 H 1S 0.08166 -0.07612 0.05819 0.17937 0.02828 100 2S 0.14000 -0.26736 0.14017 0.17142 -0.11349 101 12 H 1S -0.08185 -0.07578 0.05824 -0.17928 0.02809 102 2S -0.14143 -0.26633 0.14017 -0.17169 -0.11258 103 13 C 1S -0.11945 -0.00944 0.00645 -0.01895 -0.00248 104 2S -1.51894 -0.23344 -0.00986 0.03049 -0.15006 105 2PX 0.17289 -0.03764 -0.06619 0.00083 0.01729 106 2PY -0.05879 0.20213 0.11773 -0.03575 0.06357 107 2PZ -0.03795 0.02772 0.04982 0.13605 0.02509 108 3S 4.86545 0.67024 -0.12251 0.12254 0.38868 109 3PX -0.42934 -0.14533 0.11818 -0.61170 -0.03738 110 3PY -0.99764 -0.27912 -0.03267 0.16179 -0.02124 111 3PZ 0.14035 0.18740 -0.19196 -1.32465 0.13328 112 4XX 0.02554 -0.05673 -0.14057 -0.19512 -0.02344 113 4YY 0.03286 0.16131 0.28460 0.04720 0.08110 114 4ZZ -0.11591 -0.08533 -0.14124 0.12645 -0.03650 115 4XY -0.13599 0.36213 -0.06113 0.00756 0.13132 116 4XZ 0.16434 -0.08289 0.21287 0.21271 0.05606 117 4YZ -0.01549 -0.21403 -0.06982 0.25406 0.03420 118 14 H 1S -0.37094 -0.02171 -0.00467 -0.34091 0.02908 119 2S -0.29022 -0.01795 -0.03809 -0.43364 -0.00605 120 15 H 1S -0.43972 -0.06589 0.04318 0.16848 -0.10113 121 2S -0.20375 -0.02862 -0.00384 0.32001 -0.01286 122 16 C 1S 0.11935 -0.00994 0.00652 0.01892 -0.00253 123 2S 1.51715 -0.23990 -0.00875 -0.03085 -0.15054 124 2PX -0.17278 -0.03674 -0.06629 -0.00080 0.01760 125 2PY -0.05959 -0.20196 -0.11779 -0.03577 -0.06367 126 2PZ 0.03791 0.02746 0.04991 -0.13607 0.02517 127 3S -4.86044 0.68928 -0.12583 -0.12132 0.38867 128 3PX 0.42827 -0.14666 0.11829 0.61138 -0.03918 129 3PY -0.99662 0.28311 0.03212 0.16149 0.02132 130 3PZ -0.13905 0.18787 -0.19271 1.32485 0.13061 131 4XX -0.02555 -0.05647 -0.14063 0.19510 -0.02354 132 4YY -0.03272 0.16115 0.28460 -0.04736 0.08105 133 4ZZ 0.11581 -0.08567 -0.14116 -0.12626 -0.03637 134 4XY -0.13759 -0.36167 0.06085 0.00752 -0.13186 135 4XZ -0.16501 -0.08219 0.21282 -0.21282 0.05622 136 4YZ -0.01483 0.21425 0.06990 0.25428 -0.03437 137 17 H 1S 0.37070 -0.02322 -0.00453 0.34068 0.02830 138 2S 0.29027 -0.01914 -0.03814 0.43362 -0.00657 139 18 H 1S 0.43917 -0.06788 0.04356 -0.16862 -0.10080 140 2S 0.20353 -0.02941 -0.00359 -0.31999 -0.01199 141 19 O 1S -0.01101 -0.00106 0.03603 -0.00670 0.00867 142 2S -0.23794 0.03450 0.53923 -0.07389 0.24086 143 2PX -0.00674 0.01053 -0.00144 0.00238 0.05461 144 2PY -0.00672 0.06530 -0.00128 0.01638 0.05508 145 2PZ 0.02885 0.02558 -0.02699 0.00783 0.02025 146 3S 0.80190 -0.00782 -1.79975 0.40684 -0.60730 147 3PX 0.11756 0.18196 0.04009 0.09189 -0.15272 148 3PY 0.07692 -0.22749 -0.45814 0.02628 -0.21690 149 3PZ -0.11197 -0.21297 0.00682 -0.06001 -0.06250 150 4XX -0.10467 -0.02596 0.10907 0.02249 -0.00572 151 4YY -0.06227 -0.07162 0.28620 -0.05874 0.10320 152 4ZZ 0.01760 0.11652 -0.05041 -0.00992 0.05487 153 4XY -0.06028 -0.10433 0.12063 -0.00125 0.00972 154 4XZ 0.00336 -0.03000 -0.18234 0.01224 0.09922 155 4YZ -0.04478 0.04044 0.08417 0.02118 -0.13425 156 20 O 1S 0.01108 -0.00116 0.03607 0.00672 0.00854 157 2S 0.23923 0.03259 0.54005 0.07466 0.24002 158 2PX 0.00685 0.01049 -0.00138 -0.00224 0.05492 159 2PY -0.00714 -0.06512 0.00112 0.01632 -0.05583 160 2PZ -0.02873 0.02573 -0.02705 -0.00786 0.02040 161 3S -0.80556 -0.00136 -1.80215 -0.40883 -0.60265 162 3PX -0.11659 0.18283 0.03957 -0.09199 -0.15258 163 3PY 0.07907 0.22641 0.45871 0.02674 0.21736 164 3PZ 0.11055 -0.21366 0.00732 0.05993 -0.06332 165 4XX 0.10479 -0.02670 0.10953 -0.02265 -0.00555 166 4YY 0.06249 -0.07218 0.28637 0.05913 0.10091 167 4ZZ -0.01709 0.11657 -0.05054 0.01008 0.05609 168 4XY -0.05972 0.10467 -0.12070 -0.00145 -0.00852 169 4XZ -0.00380 -0.02989 -0.18247 -0.01230 0.09846 170 4YZ -0.04490 -0.04021 -0.08428 0.02135 0.13385 171 21 C 1S -0.00003 0.00627 -0.04572 -0.00005 -0.03389 172 2S -0.00044 0.07891 -0.69079 -0.00054 -0.32449 173 2PX 0.00017 0.05938 -0.05876 -0.00005 -0.07143 174 2PY 0.03806 -0.00018 0.00007 0.00957 -0.00026 175 2PZ -0.00016 -0.05753 -0.01962 0.00003 0.00125 176 3S 0.00290 0.17893 2.29833 0.00176 1.07699 177 3PX 0.00035 -0.09059 0.55969 0.00053 0.68024 178 3PY 0.02985 -0.00022 0.00021 0.01254 -0.00049 179 3PZ -0.00042 0.01028 -0.60094 -0.00044 0.04251 180 4XX -0.00035 -0.14173 0.13089 0.00020 0.26150 181 4YY 0.00071 0.24507 0.02672 -0.00028 -0.44369 182 4ZZ -0.00033 -0.09523 -0.13737 0.00010 0.21983 183 4XY -0.03018 -0.00003 0.00005 -0.01176 0.00015 184 4XZ 0.00033 0.17243 -0.17317 -0.00023 -0.22755 185 4YZ 0.00420 0.00010 0.00009 -0.04274 0.00002 186 22 H 1S -0.00017 -0.00039 -0.22882 -0.00020 -0.09197 187 2S -0.00032 -0.05705 -0.16408 -0.00008 0.16206 188 23 H 1S -0.00014 0.01047 -0.04112 -0.00020 -0.30881 189 2S -0.00012 0.02180 -0.11725 -0.00005 -0.14935 136 137 138 139 140 V V V V V Eigenvalues -- 1.89051 1.90423 1.93703 1.97111 1.98520 1 1 C 1S -0.00031 0.00749 0.00069 0.00314 0.00182 2 2S -0.01092 0.26878 -0.03623 0.15804 0.01289 3 2PX -0.01745 -0.00401 0.00688 -0.02031 0.00942 4 2PY 0.06886 0.06849 -0.05580 0.12069 -0.20189 5 2PZ 0.01007 -0.04631 0.00115 -0.00871 -0.04277 6 3S 0.22003 -0.46289 -0.02327 -0.36938 -0.05181 7 3PX 0.11814 -0.10748 -0.15333 0.04152 -0.21002 8 3PY -0.07558 -0.04169 -0.06016 -0.08970 0.44120 9 3PZ -0.09600 0.23162 0.16577 0.01623 0.57861 10 4XX 0.05478 0.19079 0.00217 -0.01241 -0.07486 11 4YY 0.00583 -0.18453 -0.02674 -0.19345 -0.05101 12 4ZZ -0.08212 0.06932 0.02607 0.19998 0.14464 13 4XY -0.05984 0.10843 -0.00276 -0.05768 0.08922 14 4XZ -0.05584 0.19278 -0.02379 -0.04217 -0.08997 15 4YZ 0.05798 -0.11999 -0.03368 0.21500 -0.16186 16 2 C 1S 0.00550 -0.00200 -0.00838 -0.00254 -0.03296 17 2S 0.08150 0.11437 -0.05049 -0.27217 -0.52031 18 2PX 0.04044 0.02922 -0.01706 0.01370 0.00731 19 2PY 0.08829 0.01565 -0.02841 -0.12656 -0.12693 20 2PZ 0.01127 0.05068 0.00610 -0.12307 0.05439 21 3S -0.14603 0.08166 0.38888 0.42020 1.69031 22 3PX -0.10255 -0.11275 0.12865 0.00662 -0.09543 23 3PY -0.20580 0.23566 0.07063 0.07200 -0.29700 24 3PZ -0.24477 0.21108 -0.09589 0.25892 -0.09211 25 4XX -0.00338 0.13790 -0.04607 0.02527 -0.08084 26 4YY -0.15939 0.01382 0.10205 -0.03207 0.41074 27 4ZZ 0.15444 -0.09264 -0.05844 -0.04167 -0.27207 28 4XY -0.02646 -0.03332 -0.00651 0.17061 0.14380 29 4XZ 0.02938 0.23870 0.03446 -0.04946 0.06374 30 4YZ 0.00649 -0.00930 0.04582 0.27082 0.15021 31 3 C 1S -0.00553 -0.00194 0.00840 -0.00255 0.03293 32 2S -0.08176 0.11479 0.05059 -0.27233 0.52060 33 2PX -0.04028 0.02887 0.01701 0.01392 -0.00716 34 2PY 0.08797 -0.01532 -0.02837 0.12643 -0.12707 35 2PZ -0.01157 0.05072 -0.00611 -0.12316 -0.05426 36 3S 0.14621 0.07810 -0.38953 0.42021 -1.68969 37 3PX 0.10167 -0.11209 -0.12847 0.00590 0.09504 38 3PY -0.20450 -0.23533 0.07072 -0.07180 -0.29724 39 3PZ 0.24449 0.21170 0.09581 0.25875 0.09119 40 4XX 0.00291 0.13778 0.04596 0.02536 0.08056 41 4YY 0.15892 0.01436 -0.10195 -0.03220 -0.41068 42 4ZZ -0.15369 -0.09306 0.05844 -0.04152 0.27229 43 4XY -0.02626 0.03292 -0.00647 -0.17005 0.14418 44 4XZ -0.02995 0.23817 -0.03463 -0.04923 -0.06330 45 4YZ 0.00682 0.00971 0.04577 -0.27081 0.15025 46 4 C 1S 0.00031 0.00747 -0.00070 0.00311 -0.00181 47 2S 0.01013 0.26898 0.03605 0.15725 -0.01277 48 2PX 0.01732 -0.00388 -0.00684 -0.02033 -0.00944 49 2PY 0.06924 -0.06844 -0.05574 -0.12077 -0.20173 50 2PZ -0.00999 -0.04647 -0.00113 -0.00849 0.04269 51 3S -0.21975 -0.46209 0.02388 -0.36695 0.05177 52 3PX -0.11720 -0.10743 0.15331 0.04200 0.20992 53 3PY -0.07670 0.04141 -0.05998 0.08873 0.44148 54 3PZ 0.09524 0.23102 -0.16590 0.01497 -0.57790 55 4XX -0.05541 0.19066 -0.00235 -0.01242 0.07491 56 4YY -0.00488 -0.18451 0.02685 -0.19338 0.05147 57 4ZZ 0.08143 0.06951 -0.02605 0.19992 -0.14511 58 4XY -0.05946 -0.10865 -0.00276 0.05792 0.08891 59 4XZ 0.05534 0.19291 0.02362 -0.04204 0.08960 60 4YZ 0.05737 0.12002 -0.03360 -0.21507 -0.16140 61 5 H 1S 0.04738 -0.06440 -0.09351 0.09410 -0.23766 62 2S -0.01047 -0.00733 -0.05311 0.00703 -0.03967 63 6 H 1S -0.04656 -0.06439 0.09335 0.09424 0.23718 64 2S 0.01072 -0.00716 0.05306 0.00738 0.03962 65 7 C 1S 0.00350 0.00075 0.00491 0.00396 0.01354 66 2S 0.07498 0.25283 -0.11739 -0.15365 0.24482 67 2PX -0.01297 0.01387 0.08002 -0.03140 0.04058 68 2PY 0.18415 0.01008 -0.04686 -0.14471 0.01630 69 2PZ 0.01228 0.00942 -0.05706 0.04748 0.03066 70 3S 0.41283 -0.23723 0.03683 -0.14923 -0.16023 71 3PX 0.33803 0.07412 -0.07325 -0.11803 -0.42747 72 3PY 0.94920 -0.07199 0.17291 0.47641 0.66439 73 3PZ 0.26538 -0.16775 0.02742 0.25929 0.14495 74 4XX -0.03706 -0.11250 0.03653 0.03024 -0.05147 75 4YY 0.06285 -0.01234 -0.08694 0.14473 0.02673 76 4ZZ -0.02096 0.10247 0.01324 -0.19506 0.01973 77 4XY 0.26874 -0.03882 -0.05305 0.05487 0.12695 78 4XZ 0.17988 0.05349 -0.11679 0.13484 0.05930 79 4YZ -0.04318 0.17483 -0.00071 -0.28994 0.05701 80 8 H 1S 0.30773 -0.15437 0.00003 0.37392 0.21767 81 2S 0.23952 0.01210 0.04301 0.15638 0.20595 82 9 C 1S -0.00346 0.00066 -0.00493 0.00408 -0.01353 83 2S -0.07578 0.25125 0.11720 -0.15171 -0.24621 84 2PX 0.01222 0.01371 -0.07993 -0.03130 -0.04017 85 2PY 0.18514 -0.00956 -0.04709 0.14486 0.01680 86 2PZ -0.01142 0.00925 0.05690 0.04781 -0.03084 87 3S -0.41284 -0.23263 -0.03627 -0.15864 0.15961 88 3PX -0.33868 0.07164 0.07313 -0.11455 0.42658 89 3PY 0.94727 0.07457 0.17329 -0.47372 0.66238 90 3PZ -0.26413 -0.16765 -0.02715 0.25751 -0.14377 91 4XX 0.03650 -0.11233 -0.03623 0.03017 0.05131 92 4YY -0.06137 -0.01226 0.08661 0.14419 -0.02623 93 4ZZ 0.01991 0.10239 -0.01317 -0.19470 -0.02006 94 4XY 0.26737 0.04007 -0.05306 -0.05545 0.12621 95 4XZ -0.17876 0.05291 0.11655 0.13508 -0.06002 96 4YZ -0.04167 -0.17466 -0.00065 0.28972 0.05750 97 10 H 1S -0.30551 -0.15574 -0.00018 0.37411 -0.21661 98 2S -0.23931 0.01103 -0.04305 0.15612 -0.20508 99 11 H 1S -0.09022 0.01113 0.10154 -0.09001 0.59769 100 2S 0.10321 0.10308 -0.02387 0.00291 0.13165 101 12 H 1S 0.09036 0.01124 -0.10156 -0.09025 -0.59776 102 2S -0.10385 0.10273 0.02383 0.00324 -0.13164 103 13 C 1S -0.00956 -0.02642 -0.00215 -0.00669 0.00624 104 2S -0.19050 0.13258 -0.08224 0.13240 0.09621 105 2PX 0.06414 -0.01582 0.01351 0.01029 -0.03496 106 2PY 0.02085 -0.11060 -0.03151 -0.10291 -0.10351 107 2PZ -0.00771 -0.00998 -0.01196 -0.01927 -0.01866 108 3S 0.43464 0.26211 0.31065 -0.07582 -0.26579 109 3PX -0.40984 0.01695 -0.05363 -0.13293 0.29575 110 3PY -0.12622 0.29007 0.12248 0.11683 0.70646 111 3PZ -0.23584 -0.10241 0.09645 -0.17296 0.28282 112 4XX 0.01351 0.19062 0.01150 0.09969 0.00939 113 4YY -0.00996 -0.34644 -0.00052 -0.23048 0.01929 114 4ZZ 0.00358 0.16530 -0.01142 0.12165 -0.05315 115 4XY 0.10594 0.00972 -0.06112 -0.10959 -0.23984 116 4XZ -0.05533 0.22534 0.00620 -0.05928 0.14117 117 4YZ 0.01244 -0.17995 0.03139 -0.15609 0.12813 118 14 H 1S -0.11400 -0.26882 0.00562 -0.16570 0.12227 119 2S -0.05142 -0.02337 -0.03373 -0.00790 -0.03147 120 15 H 1S 0.03999 -0.20390 -0.02101 0.07845 -0.08848 121 2S 0.11520 0.02216 -0.04760 0.06904 -0.22803 122 16 C 1S 0.00966 -0.02634 0.00215 -0.00672 -0.00626 123 2S 0.18942 0.13436 0.08213 0.13162 -0.09584 124 2PX -0.06404 -0.01624 -0.01351 0.01050 0.03490 125 2PY 0.02019 0.11057 -0.03157 0.10290 -0.10352 126 2PZ 0.00785 -0.00974 0.01196 -0.01936 0.01877 127 3S -0.43419 0.25688 -0.31058 -0.07418 0.26536 128 3PX 0.40982 0.01931 0.05343 -0.13422 -0.29523 129 3PY -0.12514 -0.29105 0.12265 -0.11608 0.70643 130 3PZ 0.23644 -0.10282 -0.09639 -0.17328 -0.28246 131 4XX -0.01439 0.19043 -0.01157 0.09962 -0.00943 132 4YY 0.01168 -0.34643 0.00061 -0.23058 -0.01954 133 4ZZ -0.00435 0.16543 0.01139 0.12185 0.05341 134 4XY 0.10549 -0.00932 -0.06106 0.10940 -0.24017 135 4XZ 0.05490 0.22588 -0.00641 -0.05975 -0.14069 136 4YZ 0.01170 0.17994 0.03132 0.15578 0.12770 137 17 H 1S 0.11512 -0.26842 -0.00555 -0.16593 -0.12214 138 2S 0.05133 -0.02328 0.03371 -0.00794 0.03151 139 18 H 1S -0.03962 -0.20391 0.02115 0.07865 0.08795 140 2S -0.11537 0.02202 0.04761 0.06929 0.22796 141 19 O 1S -0.01889 -0.00814 -0.02563 0.00954 0.00044 142 2S -0.03430 0.07562 0.16516 0.07419 0.03064 143 2PX 0.00801 0.02300 -0.19908 0.00810 0.03775 144 2PY 0.21127 0.02380 0.23270 0.02876 0.02744 145 2PZ 0.05702 -0.04378 0.16148 0.01296 -0.00354 146 3S 0.43331 -0.02942 0.04630 -0.33842 -0.08423 147 3PX 0.04795 0.11820 0.25668 -0.04704 0.01737 148 3PY -0.30404 -0.02373 -0.21479 -0.22888 -0.15534 149 3PZ -0.18532 0.01984 -0.19895 -0.04527 -0.03215 150 4XX 0.08913 -0.05328 0.08006 -0.00556 0.02558 151 4YY -0.44911 0.01389 -0.18453 0.01300 -0.09267 152 4ZZ 0.25686 0.04418 0.08506 0.05343 0.05793 153 4XY -0.25106 0.04955 0.17939 -0.03898 -0.10190 154 4XZ -0.17801 0.05450 0.08291 -0.05672 -0.07664 155 4YZ 0.11382 0.04835 -0.14712 0.04460 0.08083 156 20 O 1S 0.01895 -0.00801 0.02564 0.00946 -0.00043 157 2S 0.03501 0.07651 -0.16520 0.07319 -0.03241 158 2PX -0.00769 0.02310 0.19895 0.00828 -0.03802 159 2PY 0.21105 -0.02299 0.23286 -0.02870 0.02773 160 2PZ -0.05677 -0.04418 -0.16131 0.01314 0.00372 161 3S -0.43565 -0.03401 -0.04648 -0.33394 0.08773 162 3PX -0.04970 0.11711 -0.25655 -0.04630 -0.01743 163 3PY -0.30314 0.02301 -0.21496 0.22809 -0.15604 164 3PZ 0.18523 0.02127 0.19884 -0.04628 0.03204 165 4XX -0.08900 -0.05322 -0.08000 -0.00626 -0.02548 166 4YY 0.44917 0.01588 0.18464 0.01267 0.09199 167 4ZZ -0.25641 0.04300 -0.08525 0.05378 -0.05797 168 4XY -0.25079 -0.05054 0.17930 0.03922 -0.10155 169 4XZ 0.17814 0.05503 -0.08292 -0.05676 0.07612 170 4YZ 0.11475 -0.04821 -0.14699 -0.04430 0.08082 171 21 C 1S 0.00000 -0.01574 0.00000 0.00534 0.00010 172 2S -0.00007 -0.14250 0.00010 -0.08567 0.00052 173 2PX -0.00019 0.00061 0.00006 -0.06926 -0.00011 174 2PY 0.03109 0.00003 -0.35134 -0.00010 0.03411 175 2PZ 0.00003 -0.00914 -0.00011 -0.02607 0.00007 176 3S 0.00002 0.49543 -0.00009 0.22214 -0.00274 177 3PX 0.00127 -0.03379 -0.00019 0.18297 -0.00025 178 3PY 0.14617 0.00031 0.26282 0.00005 -0.07188 179 3PZ 0.00053 -0.16065 0.00004 -0.12058 0.00056 180 4XX 0.00056 0.02382 -0.00008 0.16790 -0.00021 181 4YY -0.00085 -0.04636 0.00033 -0.00759 0.00036 182 4ZZ 0.00036 0.02679 -0.00027 -0.14052 -0.00018 183 4XY 0.05404 0.00022 0.55413 0.00008 -0.09325 184 4XZ -0.00058 0.03361 0.00024 -0.09742 -0.00030 185 4YZ -0.06916 -0.00020 -0.45078 0.00004 0.10986 186 22 H 1S 0.00011 -0.11087 -0.00003 -0.07152 0.00058 187 2S 0.00064 -0.09792 -0.00007 0.06352 0.00028 188 23 H 1S -0.00042 -0.02468 0.00005 0.09189 0.00048 189 2S -0.00014 -0.01440 0.00002 0.01803 0.00002 141 142 143 144 145 V V V V V Eigenvalues -- 1.99430 2.01702 2.02782 2.02906 2.07054 1 1 C 1S -0.00880 0.01719 0.00346 -0.01293 -0.00986 2 2S -0.11806 0.06489 0.06816 -0.57058 -0.21859 3 2PX 0.04113 0.06262 0.01843 -0.05545 -0.02111 4 2PY 0.02766 0.08307 0.03000 -0.09166 0.02167 5 2PZ 0.00673 -0.02268 -0.00677 0.17318 0.06329 6 3S 0.24461 -0.52142 -0.11794 1.98843 0.04864 7 3PX -0.05212 -0.10377 0.00519 0.39550 0.17956 8 3PY -0.06018 -0.03184 0.05014 0.86801 0.03661 9 3PZ -0.19005 0.23113 -0.02066 -0.94085 -0.31393 10 4XX -0.07169 0.29047 0.08351 0.01491 -0.12728 11 4YY -0.05815 -0.10213 -0.07933 -0.11349 -0.05735 12 4ZZ 0.11267 -0.10082 0.00949 0.11457 0.17797 13 4XY -0.09937 -0.13919 -0.06372 -0.05402 -0.09695 14 4XZ 0.05200 0.12102 0.06301 -0.06427 -0.08473 15 4YZ 0.12727 0.12907 0.00840 -0.09985 0.30189 16 2 C 1S 0.02084 -0.01562 0.00039 -0.01094 -0.00303 17 2S -0.00908 -0.44139 -0.05518 0.21462 -0.33632 18 2PX -0.02895 -0.01255 -0.02763 0.15882 0.15077 19 2PY -0.08420 -0.07222 -0.01157 0.06045 -0.11773 20 2PZ -0.06371 0.04876 0.01492 -0.13543 -0.18017 21 3S -0.54902 1.12356 0.03008 -0.70878 0.28036 22 3PX 0.22183 -0.13762 -0.03497 -0.55865 -0.33054 23 3PY 0.05522 0.56516 -0.03937 -0.68179 0.13585 24 3PZ 0.22531 -0.11448 0.05991 0.02805 0.04875 25 4XX 0.02573 0.07918 0.03004 -0.21807 -0.23562 26 4YY 0.00010 -0.09157 0.01817 0.13815 0.01392 27 4ZZ -0.03618 0.04368 -0.03116 0.04598 0.19230 28 4XY 0.03381 -0.10696 -0.03571 -0.31251 -0.14789 29 4XZ -0.16118 -0.01296 -0.04581 0.11628 -0.00297 30 4YZ 0.06112 -0.10144 -0.01443 0.13381 -0.00623 31 3 C 1S 0.02097 -0.01555 0.00097 0.01105 -0.00302 32 2S -0.00709 -0.44242 -0.06562 -0.20973 -0.33608 33 2PX -0.02876 -0.01366 -0.03563 -0.15722 0.15078 34 2PY 0.08376 0.07265 0.01444 0.05970 0.11784 35 2PZ -0.06398 0.04962 0.02165 0.13406 -0.18031 36 3S -0.55571 1.12702 0.06482 0.69901 0.27946 37 3PX 0.22118 -0.13372 -0.00651 0.56152 -0.33054 38 3PY -0.05515 -0.56884 0.00484 -0.67982 -0.13573 39 3PZ 0.22557 -0.11473 0.05828 -0.03043 0.04924 40 4XX 0.02563 0.08033 0.04122 0.21614 -0.23588 41 4YY -0.00091 -0.09223 0.01098 -0.13878 0.01400 42 4ZZ -0.03517 0.04329 -0.03336 -0.04448 0.19240 43 4XY -0.03282 0.10480 0.02012 -0.31469 0.14777 44 4XZ -0.16099 -0.01401 -0.05157 -0.11425 -0.00315 45 4YZ -0.06066 0.10182 0.02154 0.13175 0.00588 46 4 C 1S -0.00881 0.01729 0.00409 0.01262 -0.00985 47 2S -0.11850 0.06813 0.09699 0.56593 -0.21908 48 2PX 0.04107 0.06297 0.02123 0.05409 -0.02114 49 2PY -0.02814 -0.08346 -0.03472 -0.08960 -0.02169 50 2PZ 0.00693 -0.02363 -0.01562 -0.17252 0.06354 51 3S 0.24660 -0.53297 -0.21770 -1.97638 0.04967 52 3PX -0.05114 -0.10607 -0.01456 -0.39471 0.17977 53 3PY 0.06074 0.03700 -0.00618 0.86931 -0.03699 54 3PZ -0.19267 0.23696 0.02609 0.93911 -0.31452 55 4XX -0.07160 0.29048 0.08261 -0.02118 -0.12742 56 4YY -0.05797 -0.10143 -0.07334 0.11789 -0.05726 57 4ZZ 0.11241 -0.10160 0.00358 -0.11405 0.17804 58 4XY 0.09985 0.13874 0.06099 -0.05771 0.09688 59 4XZ 0.05239 0.12110 0.06642 0.06020 -0.08472 60 4YZ -0.12759 -0.12972 -0.01348 -0.09916 -0.30208 61 5 H 1S 0.09308 0.19091 0.06218 -0.02535 0.16442 62 2S -0.03497 -0.08014 0.03209 0.31769 0.09416 63 6 H 1S 0.09379 0.19086 0.06361 0.02143 0.16443 64 2S -0.03457 -0.08210 0.01621 -0.31849 0.09432 65 7 C 1S -0.01164 0.00928 0.00865 0.00553 0.00513 66 2S 0.15497 0.12609 0.30350 0.17445 0.19601 67 2PX -0.15846 0.04966 0.04453 0.02010 -0.02178 68 2PY 0.04553 -0.06722 0.26897 -0.00916 0.05628 69 2PZ 0.04248 -0.00967 0.07104 0.06845 0.03434 70 3S 0.65827 -0.57673 -0.23532 -0.94406 -0.15278 71 3PX 0.31753 -0.13425 -0.17166 0.60365 0.12949 72 3PY -0.65452 0.21880 -0.24815 -0.40701 -0.18743 73 3PZ -0.25616 -0.24233 0.00173 -0.84716 -0.27796 74 4XX -0.08045 -0.06967 0.33131 0.02093 -0.04015 75 4YY 0.00952 0.18892 -0.46394 0.01544 -0.03221 76 4ZZ 0.07801 -0.19480 0.17398 -0.09750 0.03643 77 4XY -0.19364 0.05159 0.11376 -0.03162 -0.02211 78 4XZ 0.22371 -0.15270 -0.04705 -0.15029 -0.12974 79 4YZ 0.26013 0.06080 -0.18612 -0.04874 0.08910 80 8 H 1S -0.40900 -0.00655 0.23915 -0.12811 -0.15235 81 2S -0.29675 0.10197 -0.11184 -0.27251 -0.09832 82 9 C 1S -0.01183 0.00919 0.00840 -0.00603 0.00506 83 2S 0.15338 0.12372 0.29458 -0.19007 0.19501 84 2PX -0.15849 0.04936 0.04362 -0.02281 -0.02193 85 2PY -0.04577 0.06695 -0.26876 0.00390 -0.05647 86 2PZ 0.04246 -0.01018 0.06725 -0.07187 0.03421 87 3S 0.66447 -0.56496 -0.19237 0.95926 -0.14783 88 3PX 0.31757 -0.13911 -0.20064 -0.59305 0.12844 89 3PY 0.65455 -0.22364 0.23118 -0.41704 0.18606 90 3PZ -0.25755 -0.23504 0.04282 0.84721 -0.27706 91 4XX -0.08037 -0.06964 0.33007 -0.03721 -0.04000 92 4YY 0.00995 0.18910 -0.46466 0.00689 -0.03193 93 4ZZ 0.07733 -0.19443 0.17882 0.08975 0.03613 94 4XY 0.19406 -0.05162 -0.11489 -0.02518 0.02240 95 4XZ 0.22280 -0.15149 -0.03993 0.15373 -0.12959 96 4YZ -0.25971 -0.06071 0.18305 -0.05773 -0.08904 97 10 H 1S -0.41006 -0.00523 0.24444 0.11551 -0.15238 98 2S -0.29764 0.10393 -0.09884 0.27674 -0.09823 99 11 H 1S 0.07747 0.07954 0.00128 0.16531 0.00177 100 2S 0.06452 0.09521 -0.03581 0.16836 -0.05073 101 12 H 1S 0.07584 0.07880 -0.00747 -0.16534 0.00180 102 2S 0.06431 0.09402 -0.04411 -0.16676 -0.05083 103 13 C 1S 0.00947 0.01252 -0.00585 0.01289 -0.00687 104 2S -0.08121 -0.02711 -0.14482 -0.42668 0.32528 105 2PX -0.00421 0.06050 0.06162 0.22324 -0.02677 106 2PY 0.01071 -0.01250 0.02004 -0.01916 -0.12098 107 2PZ -0.03039 -0.01183 -0.01179 -0.09445 0.08812 108 3S 0.08519 -0.39041 0.14767 -0.00002 -0.11323 109 3PX -0.13810 0.17501 -0.23190 -0.61072 0.30823 110 3PY 0.00547 -0.01077 -0.04179 -0.06015 0.25595 111 3PZ -0.01299 0.06398 -0.02216 -0.42174 0.05466 112 4XX -0.03176 0.09695 0.05008 0.02601 0.15282 113 4YY 0.09113 0.06024 -0.02060 -0.10591 -0.22049 114 4ZZ -0.05032 -0.13417 -0.03264 0.11939 0.04218 115 4XY -0.12157 -0.00887 -0.04241 0.13403 0.18718 116 4XZ -0.20075 0.01379 -0.05744 -0.27338 0.20251 117 4YZ -0.03252 0.20726 -0.02091 0.26658 0.24684 118 14 H 1S 0.02089 0.21924 -0.03986 -0.04967 0.11532 119 2S -0.03152 0.02186 0.01993 -0.18108 -0.00344 120 15 H 1S 0.17262 -0.07532 0.04214 0.16298 -0.31940 121 2S -0.02238 0.00306 0.07522 0.17479 -0.01287 122 16 C 1S 0.00948 0.01246 -0.00653 -0.01262 -0.00686 123 2S -0.08195 -0.02421 -0.12355 0.43342 0.32508 124 2PX -0.00373 0.05905 0.05033 -0.22626 -0.02673 125 2PY -0.01095 0.01237 -0.02102 -0.01823 0.12090 126 2PZ -0.03042 -0.01125 -0.00698 0.09491 0.08809 127 3S 0.08539 -0.39168 0.14901 -0.00556 -0.11338 128 3PX -0.14001 0.17940 -0.20112 0.62013 0.30848 129 3PY -0.00327 0.00984 0.03933 -0.06214 -0.25569 130 3PZ -0.01515 0.06665 -0.00095 0.42176 0.05461 131 4XX -0.03189 0.09677 0.04871 -0.02905 0.15298 132 4YY 0.09104 0.06091 -0.01523 0.10645 -0.22056 133 4ZZ -0.04998 -0.13488 -0.03857 -0.11678 0.04213 134 4XY 0.12081 0.00951 0.04919 0.13198 -0.18720 135 4XZ -0.20144 0.01560 -0.04357 0.27514 0.20245 136 4YZ 0.03246 -0.20567 0.03448 0.26661 -0.24694 137 17 H 1S 0.02038 0.21966 -0.03748 0.05038 0.11533 138 2S -0.03187 0.02292 0.02896 0.17977 -0.00343 139 18 H 1S 0.17328 -0.07646 0.03382 -0.16391 -0.31945 140 2S -0.02125 0.00188 0.06639 -0.17825 -0.01285 141 19 O 1S -0.01186 -0.01228 0.02753 -0.00599 -0.00095 142 2S 0.43076 -0.26322 0.26364 -0.20659 0.12688 143 2PX 0.12038 -0.09729 -0.23775 0.02073 0.02280 144 2PY 0.08134 -0.03045 0.04907 -0.07881 0.01135 145 2PZ -0.11656 -0.08450 0.10990 0.04648 0.07614 146 3S -0.69148 0.78450 -0.98249 0.77688 -0.19481 147 3PX -0.10920 0.29613 0.41498 0.11667 -0.03435 148 3PY -0.04448 0.19728 -0.38499 0.21095 -0.03338 149 3PZ 0.22904 0.28827 -0.15381 -0.14991 -0.21692 150 4XX -0.03204 -0.09330 0.01338 -0.05466 -0.01105 151 4YY 0.13191 -0.12594 0.05274 -0.02006 0.06615 152 4ZZ 0.02977 0.08256 0.10225 -0.03086 -0.02851 153 4XY 0.10741 0.18789 0.21063 0.00403 -0.00029 154 4XZ 0.18655 0.02603 -0.02374 -0.06232 -0.02960 155 4YZ 0.05471 0.25390 -0.04993 -0.01251 -0.12300 156 20 O 1S -0.01181 -0.01221 0.02778 0.00465 -0.00091 157 2S 0.43061 -0.26118 0.27303 0.19514 0.12754 158 2PX 0.12007 -0.09726 -0.23866 -0.00789 0.02289 159 2PY -0.08106 0.02985 -0.05271 -0.07644 -0.01147 160 2PZ -0.11652 -0.08481 0.10744 -0.05156 0.07606 161 3S -0.69218 0.77693 -1.01840 -0.73211 -0.19708 162 3PX -0.10925 0.29455 0.40899 -0.13964 -0.03497 163 3PY 0.04414 -0.19536 0.39402 0.19242 0.03394 164 3PZ 0.22951 0.28932 -0.14600 0.15583 -0.21650 165 4XX -0.03173 -0.09275 0.01589 0.05437 -0.01079 166 4YY 0.13216 -0.12559 0.05404 0.01840 0.06626 167 4ZZ 0.02930 0.08271 0.10332 0.02509 -0.02849 168 4XY -0.10773 -0.18764 -0.21067 0.01582 0.00026 169 4XZ 0.18652 0.02601 -0.02040 0.06338 -0.02976 170 4YZ -0.05471 -0.25420 0.04973 -0.01342 0.12291 171 21 C 1S -0.03456 0.01465 -0.05083 0.00122 -0.02308 172 2S -0.13511 0.10380 -0.09125 0.00172 -0.08904 173 2PX 0.05081 -0.07519 0.11910 -0.00281 0.01956 174 2PY -0.00001 0.00023 0.00167 0.06438 0.00003 175 2PZ -0.00099 -0.03325 -0.14991 0.00396 0.00126 176 3S 0.75090 -0.65881 1.60617 -0.03791 0.54178 177 3PX -0.12685 -0.70931 -0.08376 0.00454 0.44209 178 3PY 0.00005 0.00009 -0.00079 -0.03049 -0.00007 179 3PZ -0.36919 -0.53832 -0.32851 0.00972 0.24985 180 4XX 0.14530 0.32254 0.15180 -0.00482 -0.11793 181 4YY -0.27923 -0.03771 -0.11971 0.00302 -0.08528 182 4ZZ 0.12606 -0.28984 0.01046 0.00075 0.19563 183 4XY -0.00005 -0.00018 -0.00276 -0.10087 0.00000 184 4XZ 0.10469 0.03847 0.28370 -0.00733 0.05892 185 4YZ -0.00006 0.00018 0.00071 0.02507 -0.00007 186 22 H 1S -0.28724 -0.33720 -0.45585 0.01250 0.07953 187 2S -0.18186 -0.17716 -0.18590 0.00520 0.12479 188 23 H 1S -0.12691 0.46984 -0.16783 0.00262 -0.34515 189 2S 0.10035 0.25216 -0.04956 0.00060 -0.05255 146 147 148 149 150 V V V V V Eigenvalues -- 2.09491 2.12026 2.15204 2.17236 2.19871 1 1 C 1S 0.02591 0.01820 0.00516 -0.00453 -0.00504 2 2S 0.13288 0.54358 0.15221 -0.26830 -0.03357 3 2PX -0.03258 -0.00712 -0.00879 0.00476 0.04911 4 2PY 0.06688 0.19034 0.02293 -0.03868 -0.02238 5 2PZ 0.01061 -0.05198 -0.02988 0.12412 -0.08654 6 3S -1.18028 -0.63527 0.06176 0.50720 0.70259 7 3PX -0.12402 -0.03337 0.02084 -0.01367 0.18637 8 3PY 0.08438 -0.24221 -0.06870 -0.07412 0.33842 9 3PZ 0.45421 0.37820 0.07843 -0.11146 -0.07106 10 4XX 0.06145 0.23585 0.06840 0.04959 0.23665 11 4YY 0.06356 -0.29384 -0.04381 -0.09291 0.05012 12 4ZZ -0.11285 0.08115 -0.01362 0.00775 -0.20413 13 4XY -0.05295 -0.00696 0.07827 0.20231 0.16219 14 4XZ 0.27160 -0.03277 -0.08628 -0.24351 0.04727 15 4YZ 0.16800 -0.11641 -0.10808 0.09830 -0.02830 16 2 C 1S -0.02964 0.00278 -0.00049 0.02466 -0.01609 17 2S -0.59138 -0.11494 0.23030 0.22222 0.11640 18 2PX 0.03623 -0.08808 -0.03220 -0.04269 0.01569 19 2PY -0.05590 -0.04293 0.06115 -0.06235 0.10276 20 2PZ 0.01375 0.12551 0.03415 -0.04559 0.02967 21 3S 1.83095 0.31206 -0.25636 -0.96703 0.02643 22 3PX -0.00402 -0.12684 0.00736 0.28157 -0.38815 23 3PY 1.02191 0.06628 -0.32970 0.08038 -0.40204 24 3PZ 0.27145 0.05367 -0.09800 0.34653 -0.31525 25 4XX 0.27822 0.12738 -0.09898 -0.03586 0.02306 26 4YY -0.29914 0.01078 0.08924 0.10740 0.12311 27 4ZZ 0.09494 -0.13344 -0.04512 -0.08413 -0.14169 28 4XY 0.07424 0.03881 0.05373 -0.02078 -0.15195 29 4XZ 0.06981 -0.05244 0.01979 -0.26248 0.09333 30 4YZ 0.11376 0.04479 -0.00632 0.20695 -0.23807 31 3 C 1S -0.02952 0.00277 -0.00066 -0.02495 0.01614 32 2S -0.58955 -0.11522 0.22846 -0.22603 -0.11562 33 2PX 0.03601 -0.08810 -0.03196 0.04308 -0.01569 34 2PY 0.05599 0.04289 -0.06130 -0.06207 0.10260 35 2PZ 0.01351 0.12559 0.03444 0.04552 -0.02961 36 3S 1.82372 0.31310 -0.24846 0.97968 -0.02894 37 3PX -0.00323 -0.12681 0.00676 -0.28297 0.38872 38 3PY -1.02014 -0.06707 0.32803 0.07518 -0.40059 39 3PZ 0.27197 0.05390 -0.09932 -0.34592 0.31494 40 4XX 0.27773 0.12749 -0.09866 0.03644 -0.02315 41 4YY -0.29880 0.01067 0.08859 -0.10867 -0.12304 42 4ZZ 0.09482 -0.13341 -0.04478 0.08507 0.14167 43 4XY -0.07408 -0.03872 -0.05410 -0.02072 -0.15220 44 4XZ 0.06901 -0.05243 0.02071 0.26263 -0.09325 45 4YZ -0.11460 -0.04485 0.00701 0.20689 -0.23820 46 4 C 1S 0.02591 0.01822 0.00521 0.00463 0.00503 47 2S 0.13172 0.54381 0.15350 0.26832 0.03332 48 2PX -0.03265 -0.00708 -0.00880 -0.00494 -0.04911 49 2PY -0.06676 -0.19031 -0.02309 -0.03899 -0.02224 50 2PZ 0.01108 -0.05200 -0.03028 -0.12377 0.08657 51 3S -1.17590 -0.63717 0.05640 -0.51341 -0.70139 52 3PX -0.12293 -0.03373 0.02027 0.01335 -0.18625 53 3PY -0.08493 0.24275 0.06941 -0.07529 0.33815 54 3PZ 0.45217 0.37895 0.08027 0.11304 0.07055 55 4XX 0.06174 0.23583 0.06827 -0.04913 -0.23695 56 4YY 0.06334 -0.29394 -0.04357 0.09298 -0.04984 57 4ZZ -0.11294 0.08123 -0.01363 -0.00811 0.20418 58 4XY 0.05265 0.00727 -0.07752 0.20277 0.16197 59 4XZ 0.27075 -0.03285 -0.08536 0.24524 -0.04736 60 4YZ -0.16806 0.11635 0.10833 0.09746 -0.02816 61 5 H 1S 0.26721 -0.09276 -0.12053 -0.15217 0.02503 62 2S -0.09527 -0.05095 -0.00056 -0.03299 0.04789 63 6 H 1S 0.26690 -0.09280 -0.11995 0.15391 -0.02524 64 2S -0.09488 -0.05114 -0.00078 0.03289 -0.04766 65 7 C 1S 0.01671 0.00293 -0.03119 -0.01121 0.02913 66 2S 0.25428 -0.01309 -0.58085 -0.24322 0.73135 67 2PX 0.08409 -0.00368 -0.00655 -0.19946 -0.01054 68 2PY -0.01767 -0.02460 -0.23564 0.01263 -0.00172 69 2PZ -0.01550 -0.01789 -0.09613 0.02589 0.12590 70 3S -0.68318 -0.13136 0.64375 0.81491 -2.30239 71 3PX -0.24819 0.02309 -0.30489 0.60774 0.13439 72 3PY 0.15272 0.13018 0.47690 -0.37143 -0.65503 73 3PZ -0.13856 0.10660 0.40235 0.14279 -0.77915 74 4XX -0.11866 -0.07022 0.12960 -0.02894 -0.23171 75 4YY 0.05698 -0.02726 0.22371 0.00736 0.02919 76 4ZZ 0.01710 0.11062 -0.37250 0.11242 0.13267 77 4XY 0.01738 0.00775 0.03162 -0.12927 -0.07815 78 4XZ -0.23338 0.06132 -0.07708 0.35590 0.04335 79 4YZ 0.03974 -0.01602 0.05223 -0.13047 -0.13755 80 8 H 1S -0.01174 0.03062 0.04087 -0.08172 0.04590 81 2S 0.16496 0.11111 0.19203 -0.21560 -0.17382 82 9 C 1S 0.01660 0.00292 -0.03111 0.01151 -0.02917 83 2S 0.25177 -0.01310 -0.57955 0.24746 -0.73175 84 2PX 0.08350 -0.00367 -0.00574 0.19972 0.01048 85 2PY 0.01746 0.02465 0.23566 0.01172 -0.00174 86 2PZ -0.01572 -0.01796 -0.09604 -0.02556 -0.12581 87 3S -0.67307 -0.13170 0.63949 -0.82353 2.30363 88 3PX -0.24814 0.02317 -0.30697 -0.60735 -0.13409 89 3PY -0.15456 -0.12986 -0.47903 -0.37098 -0.65528 90 3PZ -0.13565 0.10657 0.40192 -0.14639 0.77905 91 4XX -0.11819 -0.07019 0.12951 0.02826 0.23204 92 4YY 0.05718 -0.02728 0.22389 -0.00763 -0.02919 93 4ZZ 0.01691 0.11051 -0.37292 -0.11153 -0.13297 94 4XY -0.01673 -0.00781 -0.03243 -0.12932 -0.07805 95 4XZ -0.23263 0.06104 -0.07830 -0.35639 -0.04291 96 4YZ -0.03900 0.01601 -0.05275 -0.13070 -0.13711 97 10 H 1S -0.01165 0.03044 0.04160 0.08175 -0.04542 98 2S 0.16489 0.11116 0.19306 0.21548 0.17343 99 11 H 1S 0.20646 -0.05687 -0.10536 -0.04587 0.13467 100 2S 0.21385 -0.00785 -0.09319 -0.17628 0.15574 101 12 H 1S 0.20637 -0.05703 -0.10527 0.04627 -0.13473 102 2S 0.21358 -0.00797 -0.09288 0.17714 -0.15604 103 13 C 1S 0.02573 -0.00244 -0.00948 -0.00211 0.01355 104 2S -0.10156 -0.21543 0.04025 -0.12308 0.18863 105 2PX 0.10575 0.03944 -0.05095 0.03520 -0.01069 106 2PY 0.00192 0.03629 0.00776 0.05618 -0.04299 107 2PZ -0.06893 -0.00640 0.00072 -0.01096 -0.02842 108 3S -0.57532 0.20756 0.11309 0.10203 -0.80573 109 3PX -0.00863 -0.03039 0.04996 0.03034 -0.04821 110 3PY -0.00805 -0.06467 -0.03900 -0.18940 0.28794 111 3PZ -0.39575 0.35255 0.15435 -0.05467 0.04870 112 4XX -0.08647 0.38151 0.00163 -0.06879 0.07182 113 4YY 0.14948 0.04978 -0.02974 -0.08362 0.02339 114 4ZZ 0.01782 -0.41996 -0.01404 0.18011 -0.13212 115 4XY -0.18671 0.03258 0.05231 0.19967 -0.12559 116 4XZ 0.06120 -0.13721 -0.00222 0.07043 -0.20552 117 4YZ -0.14095 0.22322 0.02179 0.08758 -0.13756 118 14 H 1S -0.10203 0.37420 0.02642 -0.08607 0.10759 119 2S -0.05683 0.02335 0.07070 0.02100 0.06805 120 15 H 1S 0.19737 -0.17346 -0.04722 -0.07751 0.16914 121 2S 0.10626 -0.03913 -0.07051 0.08045 -0.06085 122 16 C 1S 0.02580 -0.00244 -0.00954 0.00225 -0.01356 123 2S -0.10142 -0.21542 0.04027 0.12330 -0.18864 124 2PX 0.10597 0.03941 -0.05127 -0.03464 0.01061 125 2PY -0.00206 -0.03633 -0.00756 0.05634 -0.04307 126 2PZ -0.06901 -0.00638 0.00080 0.01077 0.02841 127 3S -0.57861 0.20793 0.11637 -0.10605 0.80620 128 3PX -0.00820 -0.03048 0.04945 -0.02926 0.04802 129 3PY 0.00812 0.06471 0.03879 -0.18956 0.28815 130 3PZ -0.39665 0.35249 0.15557 0.05273 -0.04833 131 4XX -0.08662 0.38141 0.00184 0.06818 -0.07182 132 4YY 0.14923 0.04983 -0.02938 0.08413 -0.02333 133 4ZZ 0.01830 -0.41990 -0.01472 -0.17962 0.13200 134 4XY 0.18584 -0.03264 -0.05152 0.20003 -0.12578 135 4XZ 0.06130 -0.13732 -0.00257 -0.06949 0.20553 136 4YZ 0.14076 -0.22320 -0.02130 0.08774 -0.13748 137 17 H 1S -0.10203 0.37413 0.02658 0.08581 -0.10763 138 2S -0.05691 0.02330 0.07070 -0.02124 -0.06789 139 18 H 1S 0.19734 -0.17346 -0.04713 0.07781 -0.16913 140 2S 0.10672 -0.03907 -0.07108 -0.07989 0.06072 141 19 O 1S -0.00361 0.00385 -0.00878 -0.00858 -0.01349 142 2S -0.05013 0.04758 0.24294 0.29868 -0.03146 143 2PX -0.03522 0.07012 -0.06801 0.14778 0.06990 144 2PY 0.01810 -0.01835 0.13382 0.07866 0.04107 145 2PZ 0.09029 0.04338 0.06231 -0.04414 -0.01339 146 3S 0.14166 -0.24103 -0.35220 -0.39078 0.58084 147 3PX 0.04598 -0.14050 -0.12536 -0.33667 0.08171 148 3PY -0.04449 -0.08626 -0.17907 -0.07147 0.04986 149 3PZ -0.26204 -0.25566 0.05442 0.03106 -0.10980 150 4XX 0.10543 0.06292 0.25656 -0.03218 0.04905 151 4YY 0.00531 0.06048 -0.00014 0.08882 -0.06156 152 4ZZ -0.15752 -0.09850 -0.22764 0.00958 -0.03958 153 4XY -0.10804 -0.15298 -0.04606 -0.03892 -0.20149 154 4XZ 0.00852 -0.04054 0.10728 0.12193 0.17756 155 4YZ -0.15716 -0.12238 -0.07262 -0.07725 -0.18634 156 20 O 1S -0.00356 0.00386 -0.00876 0.00861 0.01351 157 2S -0.04871 0.04743 0.24172 -0.30059 0.03145 158 2PX -0.03483 0.07010 -0.06860 -0.14763 -0.06995 159 2PY -0.01831 0.01847 -0.13366 0.07927 0.04101 160 2PZ 0.09022 0.04342 0.06247 0.04413 0.01337 161 3S 0.13734 -0.24083 -0.35018 0.39450 -0.58102 162 3PX 0.04421 -0.14057 -0.12390 0.33802 -0.08170 163 3PY 0.04540 0.08610 0.17892 -0.07222 0.04993 164 3PZ -0.26165 -0.25560 0.05408 -0.03232 0.10996 165 4XX 0.10551 0.06285 0.25656 0.03218 -0.04904 166 4YY 0.00572 0.06051 -0.00062 -0.08898 0.06157 167 4ZZ -0.15738 -0.09853 -0.22749 -0.00982 0.03967 168 4XY 0.10808 0.15289 0.04604 -0.03861 -0.20137 169 4XZ 0.00835 -0.04055 0.10697 -0.12212 -0.17762 170 4YZ 0.15733 0.12251 0.07256 -0.07737 -0.18631 171 21 C 1S -0.00751 -0.00347 0.01161 -0.00004 0.00000 172 2S -0.04806 -0.28182 0.48248 -0.00147 0.00008 173 2PX -0.02529 -0.07679 0.07817 -0.00035 0.00006 174 2PY 0.00009 -0.00004 -0.00006 -0.05722 -0.01049 175 2PZ 0.00712 0.03050 -0.05323 0.00013 0.00000 176 3S 0.21781 0.50233 -0.63157 0.00201 -0.00002 177 3PX 0.57750 0.77503 -0.44605 0.00237 -0.00035 178 3PY -0.00022 -0.00012 0.00006 0.08341 -0.01251 179 3PZ 0.66274 0.46164 0.47052 0.00003 -0.00047 180 4XX -0.22446 -0.19256 0.20097 -0.00053 0.00023 181 4YY -0.02422 0.11702 -0.30152 0.00077 0.00001 182 4ZZ 0.26202 0.12094 0.08866 -0.00015 -0.00025 183 4XY 0.00014 0.00005 -0.00027 -0.06459 -0.26327 184 4XZ 0.14725 -0.07447 0.62932 -0.00141 -0.00018 185 4YZ 0.00011 -0.00002 -0.00038 -0.18930 -0.31041 186 22 H 1S 0.21961 0.27947 -0.30660 0.00105 -0.00017 187 2S 0.28175 0.26306 0.09228 0.00043 -0.00019 188 23 H 1S -0.45791 -0.29019 -0.21961 -0.00008 0.00022 189 2S -0.18396 -0.22762 0.00042 -0.00040 0.00016 151 152 153 154 155 V V V V V Eigenvalues -- 2.24164 2.24895 2.28815 2.29749 2.31933 1 1 C 1S 0.00871 -0.02933 0.00077 0.00180 -0.01540 2 2S 0.29611 -0.26954 0.03557 0.31621 -0.28686 3 2PX -0.01386 -0.02912 0.01837 0.05445 0.05159 4 2PY 0.11346 0.03337 -0.00040 0.03982 -0.14865 5 2PZ -0.03862 0.01148 -0.03882 -0.11062 0.05601 6 3S -0.67632 2.16556 -0.60545 -0.24104 0.35501 7 3PX 0.08317 0.53483 -0.56654 0.11573 0.16419 8 3PY 0.05361 0.94904 -0.05836 -0.10982 0.13629 9 3PZ 0.17633 -0.97507 0.21574 0.25485 -0.21228 10 4XX 0.22403 -0.00853 -0.17509 0.21630 -0.02952 11 4YY -0.22647 0.05459 -0.00832 -0.07518 0.23820 12 4ZZ 0.00095 -0.03140 0.18837 -0.18580 -0.24877 13 4XY -0.07085 0.00965 -0.09958 -0.12197 -0.17934 14 4XZ 0.05713 -0.02813 0.39529 -0.23563 -0.25862 15 4YZ 0.06343 0.00109 -0.09859 0.03908 0.03316 16 2 C 1S -0.01719 0.00628 -0.01540 0.00797 0.00225 17 2S -0.33577 0.29317 -0.03412 -0.16150 -0.02531 18 2PX 0.00019 0.06414 0.01915 -0.00204 0.01704 19 2PY -0.03975 0.08966 0.01584 -0.03082 0.01160 20 2PZ 0.01967 -0.11716 -0.03102 0.01197 -0.05539 21 3S 0.94420 -1.23025 0.77560 0.18111 -0.18581 22 3PX -0.39318 -0.41554 0.39930 -0.34318 -0.17356 23 3PY 0.10267 -0.93578 0.54341 -0.11473 -0.09545 24 3PZ 0.02539 -0.05861 0.36604 -0.05809 -0.07033 25 4XX -0.21170 -0.12734 0.16168 0.02933 0.40865 26 4YY 0.17524 0.07072 -0.13541 0.26158 -0.07936 27 4ZZ 0.06503 0.01322 -0.02406 -0.24461 -0.32565 28 4XY -0.13883 -0.14862 0.25008 -0.23656 -0.30640 29 4XZ -0.01612 -0.00799 0.15682 -0.10763 -0.15532 30 4YZ -0.16787 -0.12799 0.07871 -0.11535 0.10832 31 3 C 1S -0.01721 -0.00624 0.01536 0.00810 0.00236 32 2S -0.33692 -0.29179 0.03693 -0.16210 -0.02341 33 2PX -0.00005 -0.06412 -0.01906 -0.00229 0.01683 34 2PY 0.04015 0.08938 0.01530 0.03113 -0.01188 35 2PZ 0.01993 0.11711 0.03082 0.01255 -0.05545 36 3S 0.94822 1.22605 -0.78090 0.17525 -0.19176 37 3PX -0.39191 0.41733 -0.39520 -0.34798 -0.17403 38 3PY -0.10582 -0.93438 0.54376 0.11985 0.09864 39 3PZ 0.02534 0.05735 -0.36612 -0.06262 -0.06939 40 4XX -0.21154 0.12806 -0.16140 0.02728 0.40832 41 4YY 0.17532 -0.07137 0.13211 0.26319 -0.07883 42 4ZZ 0.06496 -0.01348 0.02642 -0.24409 -0.32598 43 4XY 0.13857 -0.14902 0.24744 0.23929 0.30632 44 4XZ -0.01677 0.00795 -0.15570 -0.10934 -0.15490 45 4YZ 0.16732 -0.12869 0.07696 0.11639 -0.10807 46 4 C 1S 0.00877 0.02929 -0.00085 0.00181 -0.01541 47 2S 0.29645 0.26806 -0.04018 0.31621 -0.28697 48 2PX -0.01380 0.02911 -0.01891 0.05421 0.05153 49 2PY -0.11336 0.03395 0.00053 -0.03983 0.14878 50 2PZ -0.03838 -0.01121 0.04022 -0.11023 0.05566 51 3S -0.68160 -2.16194 0.61098 -0.23665 0.35923 52 3PX 0.08247 -0.53486 0.56559 0.12164 0.16422 53 3PY -0.05104 0.94868 -0.05951 0.10980 -0.13815 54 3PZ 0.17890 0.97393 -0.21993 0.25366 -0.21421 55 4XX 0.22421 0.00763 0.17200 0.21803 -0.02970 56 4YY -0.22664 -0.05353 0.00984 -0.07488 0.23834 57 4ZZ 0.00079 0.03122 -0.18635 -0.18790 -0.24855 58 4XY 0.07030 0.00947 -0.10073 0.12155 0.18041 59 4XZ 0.05635 0.02767 -0.39330 -0.24017 -0.25800 60 4YZ -0.06385 0.00129 -0.09801 -0.04002 -0.03225 61 5 H 1S 0.13644 0.07997 0.04449 0.02065 0.03064 62 2S 0.02268 0.34704 -0.13137 -0.09180 0.07089 63 6 H 1S 0.13595 -0.08044 -0.04510 0.02009 0.03080 64 2S 0.02188 -0.34681 0.13273 -0.09061 0.07139 65 7 C 1S 0.02617 0.02520 0.00754 0.00431 0.01112 66 2S 0.35467 0.47032 0.49178 -0.24414 0.23490 67 2PX -0.01302 -0.08230 -0.08827 0.02849 0.03111 68 2PY 0.09529 -0.08791 -0.00479 -0.09524 0.07736 69 2PZ 0.01154 0.15589 0.13638 -0.05021 0.00520 70 3S -0.70339 -2.17223 -1.67168 0.05195 -0.33277 71 3PX 0.02922 0.96772 0.62763 -0.09511 0.06980 72 3PY -0.00008 -1.27430 -1.07761 0.16894 -0.11094 73 3PZ -0.33050 -1.12978 -0.72798 0.19091 -0.25148 74 4XX 0.14857 -0.04508 -0.19496 -0.26898 0.07463 75 4YY -0.10735 -0.06783 0.01158 0.16584 -0.05019 76 4ZZ -0.03336 0.07990 0.09459 0.15880 -0.05965 77 4XY 0.07482 0.07285 -0.02860 0.01124 0.00416 78 4XZ 0.11185 0.27509 0.12442 -0.11593 0.05617 79 4YZ 0.11883 0.24893 0.00456 -0.07331 0.10197 80 8 H 1S 0.04337 -0.23891 -0.13402 -0.00890 -0.04192 81 2S -0.05063 -0.51008 -0.35084 0.08547 -0.06589 82 9 C 1S 0.02610 -0.02525 -0.00759 0.00426 0.01109 83 2S 0.35235 -0.47141 -0.48957 -0.25018 0.23490 84 2PX -0.01311 0.08230 0.08803 0.02972 0.03100 85 2PY -0.09554 -0.08770 -0.00584 0.09525 -0.07743 86 2PZ 0.01089 -0.15593 -0.13584 -0.05199 0.00538 87 3S -0.69481 2.17426 1.67177 0.07157 -0.33247 88 3PX 0.02654 -0.96764 -0.62629 -0.10361 0.07117 89 3PY -0.00384 -1.27466 -1.07593 -0.18304 0.11265 90 3PZ -0.32734 1.12987 0.72530 0.20031 -0.25247 91 4XX 0.14914 0.04547 0.19844 -0.26636 0.07436 92 4YY -0.10696 0.06775 -0.01335 0.16548 -0.04993 93 4ZZ -0.03394 -0.08016 -0.09683 0.15766 -0.05960 94 4XY -0.07453 0.07351 -0.02817 -0.01159 -0.00402 95 4XZ 0.11141 -0.27492 -0.12271 -0.11781 0.05668 96 4YZ -0.11781 0.24985 0.00408 0.07328 -0.10177 97 10 H 1S 0.04395 0.23950 0.13447 -0.00700 -0.04229 98 2S -0.04948 0.50949 0.34934 0.09040 -0.06698 99 11 H 1S -0.15919 0.09239 -0.08739 -0.15152 0.08051 100 2S -0.06815 0.27414 -0.12951 -0.08899 -0.06800 101 12 H 1S -0.15927 -0.09195 0.08925 -0.15033 0.08081 102 2S -0.06917 -0.27410 0.13027 -0.08765 -0.06749 103 13 C 1S -0.00392 0.00811 -0.03084 -0.00991 -0.00570 104 2S 0.03347 -0.11458 -0.09143 -0.03386 0.15167 105 2PX -0.01717 0.09400 -0.02961 -0.01584 0.00005 106 2PY 0.00333 0.00110 -0.06463 -0.00293 -0.08203 107 2PZ -0.01220 -0.03875 0.03608 -0.01761 0.01950 108 3S -0.03496 -0.60061 1.10653 0.21792 -0.00707 109 3PX 0.02013 -0.10603 -0.09904 -0.12592 -0.06415 110 3PY 0.03747 0.01515 -0.42788 0.02970 0.06521 111 3PZ 0.02022 -0.21475 0.39675 0.09716 -0.08899 112 4XX -0.31048 0.18315 -0.13990 -0.18103 0.20962 113 4YY -0.00256 -0.04528 0.16578 -0.06534 -0.19300 114 4ZZ 0.29153 -0.11226 -0.06964 0.23574 -0.05592 115 4XY -0.08794 -0.09319 0.19878 -0.09899 0.03866 116 4XZ -0.11223 -0.07313 -0.12438 -0.15531 0.03686 117 4YZ 0.02460 -0.10956 0.35752 -0.05424 -0.10687 118 14 H 1S -0.13857 0.03927 0.15020 -0.15490 -0.03040 119 2S 0.06701 -0.01752 0.02707 0.06819 -0.04712 120 15 H 1S 0.15949 0.06427 -0.09733 0.14117 -0.05960 121 2S -0.03931 0.08002 0.01262 -0.01337 0.09852 122 16 C 1S -0.00396 -0.00811 0.03092 -0.00956 -0.00565 123 2S 0.03293 0.11485 0.09224 -0.03257 0.15246 124 2PX -0.01736 -0.09396 0.02974 -0.01563 0.00023 125 2PY -0.00348 0.00117 -0.06452 0.00218 0.08211 126 2PZ -0.01215 0.03879 -0.03577 -0.01797 0.01952 127 3S -0.03111 0.60026 -1.10880 0.20560 -0.01200 128 3PX 0.02009 0.10607 0.10033 -0.12491 -0.06315 129 3PY -0.03720 0.01537 -0.42718 -0.03501 -0.06533 130 3PZ 0.02094 0.21481 -0.39779 0.09248 -0.08968 131 4XX -0.31087 -0.18208 0.14273 -0.17965 0.20998 132 4YY -0.00270 0.04501 -0.16553 -0.06726 -0.19287 133 4ZZ 0.29220 0.11140 0.06652 0.23674 -0.05656 134 4XY 0.08757 -0.09372 0.19738 0.10140 -0.03932 135 4XZ -0.11163 0.07370 0.12617 -0.15365 0.03681 136 4YZ -0.02480 -0.10937 0.35701 0.05840 0.10642 137 17 H 1S -0.13911 -0.03895 -0.14820 -0.15688 -0.02956 138 2S 0.06699 0.01765 -0.02779 0.06784 -0.04715 139 18 H 1S 0.15901 -0.06484 0.09534 0.14236 -0.05977 140 2S -0.03958 -0.07986 -0.01227 -0.01359 0.09901 141 19 O 1S 0.00892 -0.02271 -0.01848 -0.01037 -0.00586 142 2S -0.11026 -0.02364 0.04506 0.05668 -0.08461 143 2PX 0.02600 0.07510 0.08282 0.02196 0.02150 144 2PY -0.05565 0.03677 0.05772 0.01166 -0.02653 145 2PZ 0.00358 -0.10352 -0.04165 0.03850 -0.00031 146 3S 0.09446 0.86223 0.50721 -0.02920 0.27701 147 3PX 0.10080 0.21894 0.00894 -0.15983 0.07481 148 3PY -0.01466 0.18772 0.08523 0.04309 0.08609 149 3PZ -0.15919 0.12968 0.01295 -0.11014 -0.06704 150 4XX 0.33828 -0.21095 -0.11206 -0.26433 0.16595 151 4YY 0.00501 -0.02428 -0.01123 0.06472 -0.01472 152 4ZZ -0.32136 0.16824 0.06506 0.15660 -0.20218 153 4XY -0.14784 0.22442 -0.03970 0.05121 -0.06882 154 4XZ 0.10507 0.19842 0.17566 -0.18538 0.03887 155 4YZ -0.05664 0.23370 -0.03390 -0.01581 -0.10127 156 20 O 1S 0.00900 0.02270 0.01858 -0.01014 -0.00590 157 2S -0.10997 0.02376 -0.04591 0.05595 -0.08437 158 2PX 0.02580 -0.07517 -0.08307 0.02087 0.02169 159 2PY 0.05579 0.03662 0.05782 -0.01092 0.02650 160 2PZ 0.00384 0.10349 0.04119 0.03912 -0.00041 161 3S 0.09123 -0.86228 -0.50601 -0.03530 0.27734 162 3PX 0.09992 -0.21901 -0.00714 -0.15975 0.07453 163 3PY 0.01530 0.18773 0.08538 -0.04194 -0.08637 164 3PZ -0.15924 -0.12927 -0.01147 -0.11059 -0.06680 165 4XX 0.33909 0.21025 0.11508 -0.26266 0.16544 166 4YY 0.00531 0.02417 0.01043 0.06467 -0.01459 167 4ZZ -0.32216 -0.16747 -0.06693 0.15565 -0.20190 168 4XY 0.14825 0.22421 -0.03910 -0.05154 0.06848 169 4XZ 0.10490 -0.19857 -0.17366 -0.18796 0.03908 170 4YZ 0.05742 0.23366 -0.03410 0.01534 0.10126 171 21 C 1S -0.00995 0.00001 -0.00003 0.00866 -0.00426 172 2S -0.39433 0.00042 0.00026 -0.01751 -0.12090 173 2PX -0.09475 0.00017 0.00053 -0.08615 -0.02756 174 2PY 0.00005 0.00952 -0.01716 -0.00015 0.00002 175 2PZ 0.01448 0.00003 -0.00010 0.02661 -0.00001 176 3S 0.68479 -0.00066 0.00080 -0.24764 0.15384 177 3PX 0.77267 -0.00119 -0.00151 0.15724 0.19558 178 3PY 0.00005 0.05186 0.08887 0.00051 -0.00018 179 3PZ 0.18467 -0.00067 -0.00206 0.30715 0.06629 180 4XX 0.14427 -0.00017 0.00150 -0.24377 0.24437 181 4YY 0.16603 -0.00015 0.00043 -0.08256 0.06507 182 4ZZ -0.25665 0.00026 -0.00214 0.36033 -0.28873 183 4XY 0.00069 0.40684 0.06476 0.00047 -0.00025 184 4XZ -0.21573 0.00021 -0.00098 0.17781 -0.03554 185 4YZ 0.00073 0.38369 -0.04176 -0.00032 -0.00005 186 22 H 1S 0.12924 -0.00018 -0.00071 0.10244 -0.05970 187 2S 0.24244 -0.00053 -0.00102 0.14126 0.10455 188 23 H 1S -0.00564 0.00026 0.00199 -0.30745 0.12758 189 2S -0.22172 0.00039 -0.00016 0.06116 -0.13127 156 157 158 159 160 V V V V V Eigenvalues -- 2.32807 2.36713 2.40699 2.41056 2.44797 1 1 C 1S 0.02206 -0.00227 -0.00613 0.01934 -0.01241 2 2S 0.53036 -0.16965 0.00686 0.17759 0.02627 3 2PX 0.05547 -0.00974 -0.01710 0.02298 0.03150 4 2PY -0.05371 0.05531 -0.01606 -0.12540 0.05023 5 2PZ -0.08159 0.12235 0.01372 -0.12011 -0.01869 6 3S -3.08271 -0.04715 0.05103 -0.24599 0.02108 7 3PX -0.43164 -0.01226 0.12662 -0.09906 -0.16968 8 3PY -1.04735 -0.19221 0.08042 -0.33094 -0.14809 9 3PZ 1.67905 -0.18626 -0.11981 0.17717 0.18557 10 4XX 0.13783 -0.10693 -0.03280 0.24718 -0.08091 11 4YY -0.02976 -0.06337 -0.02593 -0.15672 0.08562 12 4ZZ -0.19111 0.12108 0.03254 -0.08712 -0.02986 13 4XY 0.48417 0.12163 -0.02227 -0.36950 0.04103 14 4XZ -0.08021 0.13432 -0.09364 -0.06417 -0.11095 15 4YZ 0.10231 0.28018 -0.03545 -0.28521 0.01285 16 2 C 1S -0.03391 -0.01572 0.00687 0.04264 0.01543 17 2S -0.46796 -0.19471 0.01934 0.30415 0.01311 18 2PX -0.00573 0.06690 -0.02089 -0.18593 0.02649 19 2PY -0.00891 -0.04274 0.00428 0.02285 -0.01790 20 2PZ 0.12650 -0.05221 -0.00123 0.18593 -0.01620 21 3S 2.88269 0.06362 -0.24583 -1.58108 -0.02399 22 3PX 0.18332 -0.13183 -0.19223 -0.50427 0.23174 23 3PY 1.44296 0.19548 -0.19702 -0.69926 0.25222 24 3PZ -0.09899 0.05474 -0.00042 0.06466 0.05082 25 4XX 0.35423 0.04180 0.10096 0.22068 0.01444 26 4YY -0.06143 -0.27551 -0.14244 -0.00340 0.04375 27 4ZZ -0.19451 0.19848 0.03322 -0.19157 -0.02239 28 4XY -0.03656 -0.16970 -0.13446 -0.22350 -0.00272 29 4XZ 0.05531 0.09457 0.03800 0.14806 -0.04923 30 4YZ -0.02891 0.21324 -0.01991 0.01047 -0.04029 31 3 C 1S 0.03399 0.01582 0.00689 -0.04255 -0.01493 32 2S 0.46856 0.19559 0.01963 -0.30362 -0.01141 33 2PX 0.00565 -0.06691 -0.02086 0.18576 -0.02732 34 2PY -0.00883 -0.04275 -0.00435 0.02296 -0.01734 35 2PZ -0.12641 0.05228 -0.00143 -0.18581 0.01660 36 3S -2.88495 -0.06751 -0.24695 1.57812 0.00844 37 3PX -0.18351 0.13220 -0.19204 0.50443 -0.23336 38 3PY 1.44347 0.19732 0.19762 -0.69804 0.25679 39 3PZ 0.09951 -0.05510 0.00019 -0.06482 -0.05223 40 4XX -0.35486 -0.04257 0.10074 -0.22002 -0.01336 41 4YY 0.06178 0.27546 -0.14226 0.00287 -0.04675 42 4ZZ 0.19483 -0.19776 0.03329 0.19150 0.02460 43 4XY -0.03699 -0.17017 0.13452 -0.22309 -0.00056 44 4XZ -0.05503 -0.09420 0.03796 -0.14808 0.05180 45 4YZ -0.02867 0.21369 0.01987 0.01018 -0.03972 46 4 C 1S -0.02206 0.00224 -0.00616 -0.01937 0.01221 47 2S -0.52998 0.16986 0.00647 -0.17789 -0.02768 48 2PX -0.05542 0.00966 -0.01713 -0.02288 -0.03143 49 2PY -0.05389 0.05526 0.01601 -0.12538 0.05014 50 2PZ 0.08141 -0.12254 0.01377 0.12017 0.01869 51 3S 3.08310 0.04899 0.05327 0.24740 -0.01232 52 3PX 0.43162 0.01245 0.12675 0.09943 0.17056 53 3PY -1.04642 -0.19181 -0.08152 -0.33077 -0.14621 54 3PZ -1.67928 0.18543 -0.12081 -0.17775 -0.18919 55 4XX -0.13816 0.10650 -0.03299 -0.24703 0.07953 56 4YY 0.02962 0.06287 -0.02587 0.15670 -0.08659 57 4ZZ 0.19162 -0.12017 0.03270 0.08692 0.03232 58 4XY 0.48383 0.12129 0.02234 -0.36968 0.04028 59 4XZ 0.08050 -0.13445 -0.09354 0.06369 0.10921 60 4YZ 0.10240 0.28028 0.03542 -0.28490 0.01362 61 5 H 1S -0.15289 0.10638 -0.01250 -0.06343 -0.10578 62 2S -0.42739 -0.05554 0.08063 -0.13435 -0.09590 63 6 H 1S 0.15264 -0.10678 -0.01245 0.06311 0.10375 64 2S 0.42729 0.05569 0.08094 0.13448 0.09656 65 7 C 1S 0.01741 0.01717 0.00511 -0.00183 0.02236 66 2S 0.14266 0.44048 0.06094 0.22874 -0.35418 67 2PX 0.01157 -0.01069 0.00493 -0.01456 0.06262 68 2PY -0.02782 -0.04036 -0.00814 -0.02389 -0.15994 69 2PZ -0.01173 0.08136 -0.00215 0.07646 -0.05024 70 3S -0.96318 -1.61243 -0.16256 -0.42803 -0.73734 71 3PX -0.15259 0.16392 -0.17166 0.03861 0.87701 72 3PY -0.04550 -0.69897 0.12393 -0.27031 -0.88590 73 3PZ -0.33999 -0.49638 -0.07380 -0.12729 0.01845 74 4XX 0.05745 -0.13123 0.28684 -0.09382 -0.28448 75 4YY -0.03911 -0.02817 -0.01415 -0.01159 -0.24187 76 4ZZ -0.03227 0.07820 -0.26985 0.05681 0.61382 77 4XY 0.00937 0.06410 0.06455 0.03252 0.30911 78 4XZ -0.15835 -0.02638 0.08953 -0.01745 -0.09895 79 4YZ 0.02567 0.07680 0.00916 0.05572 0.17738 80 8 H 1S 0.01837 -0.06525 0.12772 -0.05342 -0.25990 81 2S 0.04927 -0.13976 0.00929 -0.06815 -0.17978 82 9 C 1S -0.01747 -0.01721 0.00518 0.00181 -0.02232 83 2S -0.14289 -0.44146 0.06074 -0.22901 0.35351 84 2PX -0.01156 0.01072 0.00496 0.01460 -0.06176 85 2PY -0.02776 -0.04017 0.00842 -0.02385 -0.15976 86 2PZ 0.01177 -0.08136 -0.00208 -0.07645 0.05009 87 3S 0.96446 1.61421 -0.16565 0.42873 0.73674 88 3PX 0.15256 -0.16390 -0.16972 -0.03855 -0.87827 89 3PY -0.04573 -0.69937 -0.12086 -0.27022 -0.88716 90 3PZ 0.34059 0.49676 -0.07479 0.12750 -0.01804 91 4XX -0.05730 0.13135 0.28689 0.09371 0.28446 92 4YY 0.03887 0.02813 -0.01460 0.01148 0.24201 93 4ZZ 0.03231 -0.07815 -0.26929 -0.05662 -0.61373 94 4XY 0.00935 0.06423 -0.06526 0.03264 0.30918 95 4XZ 0.15849 0.02663 0.08981 0.01759 0.09927 96 4YZ 0.02588 0.07732 -0.00943 0.05602 0.17864 97 10 H 1S -0.01823 0.06565 0.12742 0.05359 0.26123 98 2S -0.04917 0.13951 0.00809 0.06799 0.17979 99 11 H 1S -0.07700 -0.17543 0.07548 -0.02707 -0.05938 100 2S -0.25339 0.00210 -0.09315 0.13889 -0.05439 101 12 H 1S 0.07688 0.17531 0.07553 0.02746 0.06195 102 2S 0.25346 -0.00236 -0.09298 -0.13916 0.05328 103 13 C 1S -0.03351 0.02655 -0.01191 0.07373 -0.02415 104 2S -0.30528 -0.00230 -0.00724 0.46048 -0.18226 105 2PX -0.06318 -0.00136 -0.01252 0.06098 0.02339 106 2PY 0.00061 0.06764 -0.00809 0.12109 -0.02424 107 2PZ 0.04948 -0.03899 0.02357 -0.02274 0.01981 108 3S 2.20390 -0.44037 0.25200 -2.83323 0.90851 109 3PX -0.51921 0.29083 -0.14645 0.61662 -0.32920 110 3PY -0.34099 0.36336 0.02964 0.67970 -0.37870 111 3PZ 0.29353 -0.19994 0.05440 -0.92289 0.00515 112 4XX -0.19250 -0.07828 0.03974 -0.12007 -0.02513 113 4YY 0.03363 -0.16844 -0.07990 -0.27683 0.07747 114 4ZZ 0.19511 0.29589 0.01018 0.41938 -0.05469 115 4XY 0.11145 -0.48157 -0.00033 0.12133 0.08674 116 4XZ -0.10253 0.15933 -0.08786 0.35413 -0.02844 117 4YZ 0.18255 0.04468 -0.01529 -0.05390 0.00563 118 14 H 1S -0.15966 -0.15523 -0.02746 -0.15475 -0.05254 119 2S -0.04568 -0.04036 0.00677 -0.06392 0.00312 120 15 H 1S -0.04230 0.10640 0.01229 0.09777 -0.01638 121 2S -0.04500 -0.18503 0.02987 0.04946 0.10882 122 16 C 1S 0.03348 -0.02659 -0.01193 -0.07377 0.02387 123 2S 0.30490 0.00209 -0.00770 -0.46061 0.18076 124 2PX 0.06307 0.00117 -0.01241 -0.06111 -0.02389 125 2PY 0.00044 0.06745 0.00808 0.12105 -0.02465 126 2PZ -0.04940 0.03912 0.02355 0.02286 -0.01913 127 3S -2.20285 0.44161 0.25267 2.83445 -0.90104 128 3PX 0.51890 -0.29136 -0.14619 -0.61744 0.32504 129 3PY -0.34070 0.36336 -0.02930 0.67914 -0.37912 130 3PZ -0.29330 0.20077 0.05498 0.92351 -0.00292 131 4XX 0.19230 0.07818 0.04037 0.12012 0.02545 132 4YY -0.03341 0.16827 -0.07992 0.27666 -0.07840 133 4ZZ -0.19512 -0.29568 0.00967 -0.41930 0.05523 134 4XY 0.11164 -0.48151 0.00003 0.12147 0.08761 135 4XZ 0.10209 -0.16004 -0.08772 -0.35468 0.02489 136 4YZ 0.18241 0.04455 0.01483 -0.05373 0.00533 137 17 H 1S 0.15976 0.15527 -0.02693 0.15466 0.05213 138 2S 0.04564 0.04056 0.00665 0.06398 -0.00300 139 18 H 1S 0.04240 -0.10627 0.01169 -0.09765 0.01728 140 2S 0.04486 0.18483 0.02999 -0.04940 -0.10843 141 19 O 1S 0.00834 -0.00679 0.00930 -0.00077 -0.00639 142 2S -0.22615 -0.00432 -0.00004 0.06616 -0.22487 143 2PX -0.10353 0.03496 -0.05292 0.02857 0.01939 144 2PY -0.03055 0.00530 -0.00260 -0.00363 -0.07709 145 2PZ -0.02770 -0.00504 -0.04022 -0.01664 0.06498 146 3S 0.40553 0.31752 -0.14809 -0.05184 0.63926 147 3PX 0.33553 0.03777 0.16127 -0.05138 -0.07158 148 3PY 0.03603 0.08046 -0.09988 0.00868 0.36093 149 3PZ 0.07792 -0.03608 0.19971 0.03097 -0.27205 150 4XX 0.00270 -0.02811 0.19039 -0.06292 -0.33782 151 4YY -0.09385 -0.00232 -0.03580 -0.01026 0.12424 152 4ZZ 0.09404 -0.00229 -0.11217 0.06965 0.15850 153 4XY 0.07890 -0.05792 0.23269 -0.00121 0.01088 154 4XZ 0.06107 0.09478 0.10328 0.08474 -0.23466 155 4YZ 0.15018 -0.07539 0.40139 -0.00799 -0.28070 156 20 O 1S -0.00831 0.00680 0.00928 0.00077 0.00635 157 2S 0.22635 0.00448 -0.00034 -0.06611 0.22451 158 2PX 0.10351 -0.03499 -0.05285 -0.02855 -0.01961 159 2PY -0.03061 0.00522 0.00273 -0.00367 -0.07719 160 2PZ 0.02769 0.00507 -0.04019 0.01665 -0.06476 161 3S -0.40630 -0.31799 -0.14671 0.05169 -0.63801 162 3PX -0.33570 -0.03800 0.16115 0.05123 0.07185 163 3PY 0.03629 0.08056 0.09906 0.00871 0.36072 164 3PZ -0.07778 0.03622 0.19957 -0.03101 0.27188 165 4XX -0.00271 0.02787 0.19021 0.06277 0.33760 166 4YY 0.09374 0.00238 -0.03530 0.01029 -0.12429 167 4ZZ -0.09369 0.00256 -0.11265 -0.06952 -0.15853 168 4XY 0.07903 -0.05787 -0.23281 -0.00100 0.01090 169 4XZ -0.06098 -0.09494 0.10338 -0.08485 0.23405 170 4YZ 0.15037 -0.07536 -0.40096 -0.00771 -0.28029 171 21 C 1S 0.00000 0.00001 0.00020 0.00000 0.00003 172 2S 0.00024 0.00026 -0.06583 0.00007 0.00069 173 2PX 0.00010 0.00008 0.00555 0.00003 0.00017 174 2PY 0.02580 -0.00216 -0.00004 -0.02893 0.07772 175 2PZ -0.00003 0.00001 0.02311 -0.00001 0.00003 176 3S -0.00018 -0.00041 0.15617 -0.00012 -0.00121 177 3PX -0.00040 -0.00054 0.08325 -0.00019 -0.00135 178 3PY -0.08858 -0.00610 -0.00008 0.00245 0.06639 179 3PZ -0.00025 -0.00026 -0.10303 -0.00008 -0.00013 180 4XX 0.00016 0.00003 -0.64943 0.00021 0.00040 181 4YY -0.00007 -0.00004 -0.00453 -0.00003 -0.00010 182 4ZZ -0.00013 -0.00003 0.67063 -0.00019 -0.00044 183 4XY 0.14339 -0.06458 0.00008 -0.00576 0.01067 184 4XZ 0.00004 0.00008 -0.19993 0.00006 0.00037 185 4YZ 0.26073 -0.07574 -0.00005 0.04342 -0.06963 186 22 H 1S -0.00015 -0.00012 0.36056 -0.00014 -0.00041 187 2S -0.00015 -0.00020 -0.13998 -0.00004 -0.00033 188 23 H 1S 0.00024 0.00010 -0.34648 0.00015 0.00047 189 2S 0.00005 0.00020 0.16768 0.00000 0.00008 161 162 163 164 165 V V V V V Eigenvalues -- 2.45850 2.46221 2.51500 2.54839 2.59469 1 1 C 1S 0.00270 0.02284 0.02882 -0.02673 0.00498 2 2S 0.18380 0.16812 0.44544 -0.28657 -0.33100 3 2PX 0.01542 -0.01018 0.04600 -0.01440 0.00136 4 2PY 0.01867 -0.02156 -0.07619 0.09308 0.04563 5 2PZ -0.03701 -0.00343 -0.17208 0.11347 0.14557 6 3S -0.44427 -0.94928 0.24606 -0.13231 0.10878 7 3PX -0.04397 -0.07624 0.32280 -0.24347 -0.13605 8 3PY 0.09419 0.21190 -0.35514 0.38810 0.03234 9 3PZ 0.35661 0.38851 -0.26055 0.31112 -0.03860 10 4XX 0.05679 0.15207 0.19007 -0.18345 0.06859 11 4YY 0.02290 0.12945 -0.12465 0.15331 0.00841 12 4ZZ -0.13363 -0.30219 -0.12153 0.05047 0.02242 13 4XY 0.05421 -0.09865 0.03352 -0.02823 0.01739 14 4XZ -0.00116 0.20123 0.10263 -0.13911 0.06562 15 4YZ 0.09516 0.09046 0.14064 0.00519 -0.12324 16 2 C 1S 0.00743 -0.05847 0.06461 -0.03097 -0.01901 17 2S 0.04493 -0.15267 1.25715 -1.00082 -0.01344 18 2PX -0.04655 0.09013 -0.05936 -0.02146 0.01013 19 2PY 0.03933 0.07997 0.19772 -0.21266 0.03178 20 2PZ -0.00733 -0.04944 0.02450 -0.04003 0.04317 21 3S -0.02466 1.77128 -3.65499 2.08388 0.35142 22 3PX -0.10292 0.20379 -0.14099 -0.04184 0.09873 23 3PY -0.10598 0.44424 -1.88161 1.32973 0.25683 24 3PZ 0.36384 0.10076 0.11705 0.26031 -0.02255 25 4XX 0.06960 -0.12460 -0.06976 0.10355 -0.01830 26 4YY -0.05179 0.39091 -0.03728 -0.02814 -0.18705 27 4ZZ 0.00375 -0.29984 -0.11766 0.15863 0.20188 28 4XY -0.16910 0.29201 -0.03342 -0.14213 -0.01671 29 4XZ 0.04775 -0.32726 0.07648 -0.00217 -0.18631 30 4YZ -0.02285 0.09126 0.02096 -0.04326 0.04094 31 3 C 1S -0.00705 -0.05889 -0.06450 0.03098 -0.01895 32 2S -0.04400 -0.15769 -1.25689 1.00102 -0.01289 33 2PX 0.04600 0.09058 0.05895 0.02164 0.01022 34 2PY 0.03981 -0.07906 0.19794 -0.21272 -0.03178 35 2PZ 0.00762 -0.04944 -0.02446 0.04002 0.04291 36 3S 0.01354 1.78639 3.65148 -2.08436 0.34812 37 3PX 0.10147 0.20411 0.14046 0.04168 0.09892 38 3PY -0.10271 -0.45074 -1.88125 1.33029 -0.25554 39 3PZ -0.36467 0.09832 -0.11690 -0.25972 -0.02303 40 4XX -0.06859 -0.12521 0.07077 -0.10350 -0.01821 41 4YY 0.04932 0.39118 0.03529 0.02827 -0.18707 42 4ZZ -0.00202 -0.29921 0.11859 -0.15889 0.20179 43 4XY -0.16721 -0.29355 -0.03216 -0.14229 0.01673 44 4XZ -0.04580 -0.32811 -0.07552 0.00198 -0.18620 45 4YZ -0.02222 -0.09158 0.02098 -0.04329 -0.04099 46 4 C 1S -0.00285 0.02285 -0.02888 0.02673 0.00488 47 2S -0.18476 0.16530 -0.44645 0.28696 -0.33176 48 2PX -0.01537 -0.01072 -0.04597 0.01439 0.00138 49 2PY 0.01858 0.02179 -0.07632 0.09313 -0.04578 50 2PZ 0.03701 -0.00227 0.17233 -0.11353 0.14552 51 3S 0.45020 -0.94958 -0.24414 0.13195 0.11434 52 3PX 0.04461 -0.07572 -0.32249 0.24330 -0.13555 53 3PY 0.09549 -0.21365 -0.35515 0.38822 -0.03381 54 3PZ -0.35916 0.38648 0.25944 -0.31088 -0.04095 55 4XX -0.05776 0.15184 -0.19039 0.18342 0.06813 56 4YY -0.02370 0.12908 0.12437 -0.15334 0.00861 57 4ZZ 0.13547 -0.30091 0.12233 -0.05057 0.02276 58 4XY 0.05365 0.09916 0.03317 -0.02812 -0.01726 59 4XZ -0.00022 0.20159 -0.10316 0.13899 0.06538 60 4YZ 0.09563 -0.08943 0.14095 0.00522 0.12356 61 5 H 1S 0.05196 0.24191 0.14186 -0.08343 -0.05017 62 2S -0.07856 -0.07184 -0.04207 -0.02050 -0.01229 63 6 H 1S -0.05341 0.24201 -0.14246 0.08343 -0.05041 64 2S 0.07913 -0.07049 0.04237 0.02050 -0.01168 65 7 C 1S 0.01157 -0.00052 -0.05246 0.03556 0.02891 66 2S -0.04523 -0.03726 -0.75095 0.66394 0.03244 67 2PX 0.05037 -0.07707 0.13396 -0.05336 0.16737 68 2PY -0.02954 0.00269 0.13398 -0.01146 0.12911 69 2PZ -0.02203 -0.00070 -0.16631 0.07232 -0.05476 70 3S -0.35813 0.05138 3.54901 -2.23821 -0.59402 71 3PX -0.10172 0.09391 -0.63290 -0.45523 0.40527 72 3PY -0.37169 -0.04491 1.49387 -0.70488 -0.22398 73 3PZ 0.04028 -0.06673 1.68659 -0.56132 -0.43825 74 4XX 0.13704 0.08300 -0.12284 -0.20544 -0.12575 75 4YY -0.04414 -0.02395 0.16991 -0.00761 0.09106 76 4ZZ -0.04291 -0.05205 0.08418 0.12159 0.06595 77 4XY 0.21166 0.00427 -0.23792 -0.35537 0.05542 78 4XZ 0.07596 0.04341 0.09280 -0.24809 0.33166 79 4YZ 0.23446 -0.00441 -0.22256 -0.26974 -0.01816 80 8 H 1S -0.01982 -0.00717 0.15740 0.07859 0.02136 81 2S -0.08735 -0.05393 0.53115 -0.09005 -0.17976 82 9 C 1S -0.01158 -0.00071 0.05245 -0.03563 0.02894 83 2S 0.04571 -0.03268 0.75170 -0.66375 0.03280 84 2PX -0.05007 -0.07856 -0.13400 0.05337 0.16732 85 2PY -0.02945 -0.00402 0.13381 -0.01151 -0.12867 86 2PZ 0.02214 0.00025 0.16647 -0.07227 -0.05456 87 3S 0.35770 0.05263 -3.54971 2.23938 -0.59721 88 3PX 0.10080 0.09014 0.63231 0.45537 0.40737 89 3PY -0.37217 0.03900 1.49489 -0.70507 0.22704 90 3PZ -0.04017 -0.07166 -1.68587 0.56114 -0.44008 91 4XX -0.13689 0.08450 0.12220 0.20535 -0.12547 92 4YY 0.04378 -0.02175 -0.16982 0.00764 0.09033 93 4ZZ 0.04294 -0.05718 -0.08387 -0.12176 0.06610 94 4XY 0.21160 -0.00133 -0.23793 -0.35526 -0.05646 95 4XZ -0.07596 0.04365 -0.09375 0.24778 0.33197 96 4YZ 0.23463 0.00651 -0.22320 -0.26981 0.01832 97 10 H 1S 0.02036 -0.00573 -0.15814 -0.07895 0.02107 98 2S 0.08749 -0.05351 -0.53055 0.09016 -0.18098 99 11 H 1S -0.05947 -0.34357 0.00524 -0.11403 0.10026 100 2S 0.06002 0.13396 0.34052 -0.31225 0.07037 101 12 H 1S 0.06157 -0.34266 -0.00366 0.11389 0.10017 102 2S -0.06094 0.13241 -0.34099 0.31213 0.07062 103 13 C 1S 0.03303 0.03244 0.07335 -0.00601 0.01469 104 2S 0.09486 0.18759 0.79789 -0.02105 0.05076 105 2PX 0.00919 0.06502 0.05951 -0.13052 0.04263 106 2PY 0.07494 -0.04892 0.01253 0.04637 -0.05063 107 2PZ -0.01301 -0.08511 -0.04842 -0.00381 -0.02750 108 3S -0.94920 -0.91505 -4.24394 1.01563 -0.31844 109 3PX 0.59947 0.48367 0.95221 0.42584 0.17487 110 3PY 0.33755 -0.08966 1.08830 -0.22541 0.00223 111 3PZ 0.25065 -0.27039 -0.63727 0.79357 -0.08833 112 4XX 0.49776 -0.01891 0.03696 0.30185 -0.03564 113 4YY -0.19483 0.10388 -0.07147 -0.10427 -0.00226 114 4ZZ -0.25562 -0.08905 -0.09115 -0.19415 0.06005 115 4XY 0.13721 0.10618 -0.17650 0.11450 0.08905 116 4XZ 0.25755 0.43621 0.08671 0.20154 0.07382 117 4YZ 0.35814 -0.04251 0.26953 0.01660 -0.02219 118 14 H 1S 0.40589 0.05023 0.33329 0.19932 0.00567 119 2S -0.06995 0.01110 -0.04083 0.11678 -0.02101 120 15 H 1S -0.39706 -0.11008 0.16628 -0.38449 -0.02970 121 2S -0.03344 -0.03358 0.01262 -0.22543 -0.00414 122 16 C 1S -0.03324 0.03205 -0.07343 0.00601 0.01465 123 2S -0.09594 0.18499 -0.79841 0.02114 0.05016 124 2PX -0.00962 0.06448 -0.05969 0.13046 0.04281 125 2PY 0.07463 0.04938 0.01243 0.04639 0.05078 126 2PZ 0.01357 -0.08494 0.04867 0.00381 -0.02752 127 3S 0.95484 -0.89736 4.24668 -1.01564 -0.31726 128 3PX -0.60264 0.47822 -0.95373 -0.42580 0.17407 129 3PY 0.33693 0.09427 1.08721 -0.22519 -0.00120 130 3PZ -0.24875 -0.26863 0.63813 -0.79358 -0.08905 131 4XX -0.49775 -0.02125 -0.03667 -0.30195 -0.03605 132 4YY 0.19402 0.10491 0.07090 0.10433 -0.00193 133 4ZZ 0.25639 -0.08766 0.09153 0.19414 0.06026 134 4XY 0.13772 -0.10589 -0.17622 0.11436 -0.08910 135 4XZ -0.26021 0.43422 -0.08794 -0.20143 0.07362 136 4YZ 0.35774 0.04593 0.26945 0.01655 0.02247 137 17 H 1S -0.40622 0.04725 -0.33347 -0.19930 0.00525 138 2S 0.07001 0.01176 0.04055 -0.11678 -0.02101 139 18 H 1S 0.39775 -0.10855 -0.16606 0.38449 -0.02936 140 2S 0.03368 -0.03403 -0.01247 0.22537 -0.00387 141 19 O 1S 0.00185 0.00626 0.00256 -0.00051 -0.05319 142 2S -0.05513 -0.00316 0.06184 0.10243 -0.85919 143 2PX -0.02042 0.00662 -0.00921 0.02397 0.01058 144 2PY -0.02929 -0.01728 -0.01289 0.02704 -0.10167 145 2PZ -0.01423 -0.02146 -0.00463 -0.01367 -0.01981 146 3S 0.03045 -0.09084 -0.83014 -0.01564 2.75771 147 3PX 0.00755 0.00046 -0.31693 0.07295 0.18866 148 3PY 0.11524 -0.00935 -0.06458 -0.10313 1.20366 149 3PZ 0.07843 0.03675 0.05374 -0.00161 0.03610 150 4XX 0.20520 0.02595 -0.19120 -0.16217 -0.23323 151 4YY 0.04500 0.03718 0.07531 -0.13417 0.41757 152 4ZZ -0.24392 -0.02372 0.15497 0.28127 -0.43586 153 4XY 0.00356 0.03799 0.04929 -0.06582 0.07623 154 4XZ 0.08707 0.06516 -0.33850 -0.00606 -0.20756 155 4YZ -0.06638 0.09097 0.06411 0.05580 0.08602 156 20 O 1S -0.00183 0.00627 -0.00253 0.00054 -0.05319 157 2S 0.05551 -0.00107 -0.06100 -0.10199 -0.85933 158 2PX 0.02028 0.00674 0.00923 -0.02395 0.01056 159 2PY -0.02941 0.01642 -0.01302 0.02697 0.10176 160 2PZ 0.01431 -0.02191 0.00464 0.01366 -0.01969 161 3S -0.03150 -0.09387 0.82780 0.01429 2.75876 162 3PX -0.00719 0.00141 0.31668 -0.07314 0.18906 163 3PY 0.11592 0.01271 -0.06349 -0.10250 -1.20406 164 3PZ -0.07841 0.03843 -0.05377 0.00159 0.03542 165 4XX -0.20497 0.02774 0.19129 0.16239 -0.23309 166 4YY -0.04511 0.03601 -0.07598 0.13360 0.41783 167 4ZZ 0.24387 -0.02407 -0.15421 -0.28077 -0.43633 168 4XY 0.00354 -0.03769 0.04945 -0.06561 -0.07653 169 4XZ -0.08710 0.06757 0.33860 0.00610 -0.20708 170 4YZ -0.06636 -0.09330 0.06462 0.05608 -0.08535 171 21 C 1S -0.00002 -0.00178 -0.00005 -0.00002 0.07924 172 2S 0.00040 -0.16513 0.00038 0.00009 -0.30877 173 2PX 0.00023 -0.04962 0.00024 0.00012 -0.37029 174 2PY 0.01934 0.00045 0.08629 -0.04157 0.00001 175 2PZ -0.00010 0.01369 -0.00023 -0.00011 0.34579 176 3S 0.00030 0.21306 0.00076 0.00051 -2.09118 177 3PX -0.00053 0.24797 0.00033 0.00025 -0.83664 178 3PY 0.03116 0.00041 0.12318 -0.06921 -0.00005 179 3PZ -0.00027 0.00762 0.00001 -0.00027 0.49659 180 4XX 0.00016 -0.17589 0.00045 0.00013 0.00558 181 4YY 0.00008 0.04830 -0.00022 -0.00026 0.08302 182 4ZZ -0.00038 0.17657 -0.00042 0.00009 0.08506 183 4XY -0.10629 0.00000 0.22040 0.02357 0.00001 184 4XZ 0.00000 -0.07094 -0.00023 -0.00030 0.59929 185 4YZ -0.16754 -0.00058 0.07512 0.19577 0.00003 186 22 H 1S -0.00020 0.12320 -0.00017 0.00000 -0.04785 187 2S -0.00029 0.04329 0.00010 -0.00002 0.06087 188 23 H 1S 0.00026 -0.14043 0.00023 0.00002 0.09123 189 2S -0.00007 0.02930 -0.00032 0.00002 0.08901 166 167 168 169 170 V V V V V Eigenvalues -- 2.63292 2.65853 2.68552 2.69545 2.70087 1 1 C 1S 0.03539 -0.09153 -0.00461 -0.02791 0.05070 2 2S 0.11358 -0.31513 -0.01594 0.05848 0.06257 3 2PX -0.08428 0.03365 -0.02739 0.10010 -0.01235 4 2PY 0.28081 0.20392 0.11824 -0.06362 -0.25795 5 2PZ 0.27861 -0.11098 0.00481 -0.24042 0.01514 6 3S -1.08390 4.71633 0.53409 1.12772 -1.95148 7 3PX -0.13953 0.70208 -0.16102 0.14396 -0.11779 8 3PY 0.01601 1.46003 0.51977 -0.40996 -0.73525 9 3PZ 0.58959 -1.69743 0.02848 -0.50778 0.52637 10 4XX 0.26997 -0.51680 -0.15112 -0.09638 0.23063 11 4YY -0.13428 0.47748 0.23381 -0.19823 -0.48626 12 4ZZ -0.18677 0.06277 -0.02451 0.41898 0.26918 13 4XY 0.08699 0.09028 0.27866 -0.08824 0.29939 14 4XZ 0.00801 -0.33027 0.25913 -0.31879 0.14627 15 4YZ -0.36451 -0.17764 -0.24196 0.17008 0.00228 16 2 C 1S -0.05191 0.04733 -0.00861 0.00429 0.01674 17 2S 0.03254 0.51740 0.17129 -0.01785 -0.16092 18 2PX -0.01501 0.05986 -0.04428 0.16386 -0.07129 19 2PY 0.13892 0.01883 0.08490 -0.07745 -0.06865 20 2PZ 0.17557 -0.16446 0.09780 -0.28908 0.15707 21 3S 1.38504 -3.08805 0.06977 -0.42962 0.39012 22 3PX 0.01754 -0.12279 0.28633 0.59444 -0.20775 23 3PY 0.62314 -1.63690 -0.09192 -0.12663 0.39696 24 3PZ 0.36026 -0.49339 0.09630 -0.92103 0.24722 25 4XX -0.07996 0.19298 -0.16629 0.36255 -0.24816 26 4YY -0.39052 -0.18061 0.03159 -0.23676 0.09132 27 4ZZ 0.40206 -0.08656 0.16446 -0.19563 0.24049 28 4XY -0.08030 -0.01496 0.21667 0.30880 -0.00512 29 4XZ -0.56975 0.16829 0.11315 -0.15628 0.26268 30 4YZ 0.18044 -0.21314 0.00652 -0.62541 0.03686 31 3 C 1S -0.05185 -0.04733 0.00871 0.00435 -0.01679 32 2S 0.03282 -0.51745 -0.17144 -0.01752 0.16094 33 2PX -0.01492 -0.05984 0.04442 0.16354 0.07173 34 2PY -0.13884 0.01874 0.08531 0.07759 -0.06855 35 2PZ 0.17561 0.16454 -0.09837 -0.28853 -0.15765 36 3S 1.38415 3.08789 -0.07280 -0.43031 -0.38925 37 3PX 0.01746 0.12347 -0.28623 0.59425 0.20951 38 3PY -0.62343 -1.63697 -0.09068 0.12707 0.39656 39 3PZ 0.36052 0.49314 -0.09803 -0.92056 -0.24890 40 4XX -0.08003 -0.19305 0.16682 0.36198 0.24892 41 4YY -0.39042 0.18054 -0.03125 -0.23714 -0.09200 42 4ZZ 0.40187 0.08677 -0.16530 -0.19459 -0.24072 43 4XY 0.08078 -0.01502 0.21655 -0.30873 -0.00587 44 4XZ -0.56986 -0.16840 -0.11200 -0.15570 -0.26386 45 4YZ -0.18099 -0.21326 0.00760 0.62532 0.03811 46 4 C 1S 0.03551 0.09154 0.00451 -0.02781 -0.05073 47 2S 0.11440 0.31506 0.01570 0.05851 -0.06216 48 2PX -0.08407 -0.03374 0.02762 0.09997 0.01255 49 2PY -0.28041 0.20380 0.11883 0.06434 -0.25803 50 2PZ 0.27841 0.11115 -0.00555 -0.24040 -0.01557 51 3S -1.08884 -4.71627 -0.53087 1.12448 1.95281 52 3PX -0.13948 -0.70235 0.16131 0.14357 0.11810 53 3PY -0.01376 1.45929 0.52027 0.41147 -0.73416 54 3PZ 0.59115 1.69773 -0.03003 -0.50708 -0.52707 55 4XX 0.27078 0.51689 0.15037 -0.09615 -0.23085 56 4YY -0.13527 -0.47741 -0.23354 -0.19932 0.48585 57 4ZZ -0.18668 -0.06293 0.02532 0.41985 -0.26837 58 4XY -0.08645 0.09054 0.27910 0.08712 0.29930 59 4XZ 0.00738 0.33026 -0.25941 -0.31803 -0.14683 60 4YZ 0.36424 -0.17747 -0.24295 -0.17006 0.00230 61 5 H 1S -0.09757 -0.21308 -0.07180 -0.12865 -0.03641 62 2S -0.06944 0.54921 0.07542 0.11438 -0.11642 63 6 H 1S -0.09750 0.21305 0.07180 -0.12889 0.03609 64 2S -0.06997 -0.54914 -0.07514 0.11432 0.11659 65 7 C 1S -0.00726 -0.02839 0.03041 -0.00372 -0.03090 66 2S -0.13387 0.01255 -0.08577 -0.01211 -0.07289 67 2PX -0.09599 0.09860 0.06048 -0.04098 0.01482 68 2PY -0.03341 0.22628 -0.14230 -0.01525 0.20918 69 2PZ -0.01798 -0.01269 -0.03746 0.02664 -0.03794 70 3S 0.31168 0.80453 -0.80737 0.13146 1.06318 71 3PX -0.08979 0.28574 0.06674 -0.06438 0.02411 72 3PY -0.00726 0.49745 -0.40261 -0.01770 0.72538 73 3PZ 0.18229 -0.11539 0.06391 0.03440 0.14303 74 4XX 0.01870 -0.21052 0.15759 0.03090 -0.27649 75 4YY -0.00840 0.44989 -0.31137 -0.01537 0.45813 76 4ZZ 0.02621 -0.23204 0.18605 0.01076 -0.13397 77 4XY -0.06167 -0.00088 -0.02760 0.03061 -0.00444 78 4XZ -0.13554 0.14522 0.10589 -0.05309 -0.03569 79 4YZ -0.00003 0.03024 -0.15155 -0.01269 0.14545 80 8 H 1S -0.06582 -0.04637 0.13328 -0.00805 -0.12068 81 2S 0.08230 -0.01453 -0.03339 -0.03190 0.22334 82 9 C 1S -0.00751 0.02837 -0.03039 -0.00376 0.03088 83 2S -0.13489 -0.01259 0.08630 -0.01254 0.07234 84 2PX -0.09628 -0.09857 -0.06047 -0.04087 -0.01472 85 2PY 0.03243 0.22609 -0.14241 0.01498 0.20920 86 2PZ -0.01812 0.01279 0.03744 0.02651 0.03801 87 3S 0.32196 -0.80409 0.80644 0.13401 -1.06244 88 3PX -0.09101 -0.28538 -0.06697 -0.06477 -0.02409 89 3PY 0.00256 0.49809 -0.40259 0.01590 0.72522 90 3PZ 0.18498 0.11565 -0.06483 0.03545 -0.14210 91 4XX 0.01767 0.21042 -0.15759 0.03057 0.27671 92 4YY -0.00650 -0.45006 0.31150 -0.01485 -0.45838 93 4ZZ 0.02543 0.23213 -0.18625 0.01073 0.13409 94 4XY 0.06223 -0.00078 -0.02776 -0.03039 -0.00425 95 4XZ -0.13578 -0.14510 -0.10578 -0.05308 0.03556 96 4YZ -0.00051 0.02961 -0.15108 0.01241 0.14474 97 10 H 1S -0.06627 0.04609 -0.13301 -0.00814 0.12041 98 2S 0.08356 0.01432 0.03305 -0.03113 -0.22306 99 11 H 1S 0.21003 -0.06274 0.04384 0.13700 0.01793 100 2S 0.01896 0.30910 -0.07302 -0.07342 -0.11233 101 12 H 1S 0.20992 0.06286 -0.04396 0.13703 -0.01758 102 2S 0.01889 -0.30923 0.07288 -0.07355 0.11227 103 13 C 1S 0.02365 0.02329 0.05012 0.03811 0.00725 104 2S -0.05214 0.08751 -0.02068 -0.08327 -0.14492 105 2PX 0.11309 0.07835 -0.00340 0.15144 0.07244 106 2PY -0.10377 0.01491 0.20718 -0.05614 -0.03681 107 2PZ -0.09532 -0.05601 -0.01549 -0.11305 -0.04062 108 3S -0.38452 -1.61418 -1.00826 -0.72927 0.34582 109 3PX 0.21988 0.24525 -0.00606 0.28602 -0.05484 110 3PY 0.02558 0.41275 0.76048 -0.23807 -0.50831 111 3PZ -0.10781 -0.33108 0.21480 -0.22823 -0.18300 112 4XX -0.08061 -0.03259 0.36488 -0.11575 0.03838 113 4YY -0.02802 -0.05024 -0.63545 0.13693 0.07465 114 4ZZ 0.18356 0.10439 0.40268 0.04549 -0.03794 115 4XY 0.17962 -0.06895 0.07926 0.17756 0.27737 116 4XZ 0.12830 -0.00584 -0.04008 0.28788 0.22714 117 4YZ -0.10555 0.03963 -0.12648 -0.16613 -0.25703 118 14 H 1S -0.07247 0.00806 -0.07826 -0.04876 -0.10665 119 2S 0.06229 0.05629 0.08945 -0.01771 0.04154 120 15 H 1S -0.04128 0.10357 -0.07544 -0.00881 -0.08910 121 2S -0.03343 0.00440 0.00871 0.00793 0.14018 122 16 C 1S 0.02362 -0.02329 -0.05014 0.03819 -0.00712 123 2S -0.05174 -0.08750 0.02059 -0.08349 0.14482 124 2PX 0.11308 -0.07836 0.00329 0.15160 -0.07193 125 2PY 0.10409 0.01489 0.20702 0.05614 -0.03656 126 2PZ -0.09528 0.05597 0.01565 -0.11322 0.04020 127 3S -0.38465 1.61424 1.00864 -0.73048 -0.34845 128 3PX 0.22015 -0.24525 0.00550 0.28612 0.05630 129 3PY -0.02453 0.41256 0.76075 0.23849 -0.50776 130 3PZ -0.10853 0.33139 -0.21453 -0.22853 0.18201 131 4XX -0.08076 0.03256 -0.36492 -0.11509 -0.03893 132 4YY -0.02738 0.05014 0.63569 0.13639 -0.07401 133 4ZZ 0.18282 -0.10427 -0.40294 0.04566 0.03804 134 4XY -0.17968 -0.06901 0.07908 -0.17840 0.27670 135 4XZ 0.12852 0.00577 0.04007 0.28838 -0.22591 136 4YZ 0.10540 0.03969 -0.12619 0.16703 -0.25664 137 17 H 1S -0.07223 -0.00807 0.07828 -0.04897 0.10656 138 2S 0.06216 -0.05618 -0.08957 -0.01750 -0.04164 139 18 H 1S -0.04122 -0.10360 0.07553 -0.00910 0.08895 140 2S -0.03323 -0.00450 -0.00860 0.00823 -0.14029 141 19 O 1S 0.01673 -0.03425 0.00352 0.00525 -0.01773 142 2S 0.31724 -0.21111 -0.07655 0.00137 -0.19094 143 2PX 0.00719 0.04132 -0.03341 -0.01512 0.02099 144 2PY 0.03183 0.02008 -0.00973 0.00921 0.00179 145 2PZ 0.00079 0.00682 0.01972 -0.00433 -0.01403 146 3S -1.01710 0.87091 0.11941 -0.07213 0.54089 147 3PX -0.11536 -0.07687 0.13830 -0.05671 -0.14028 148 3PY -0.40821 0.30043 0.02539 -0.02473 0.24621 149 3PZ -0.01867 0.01639 -0.10394 0.08816 0.09965 150 4XX 0.05879 -0.05410 0.03406 -0.01327 -0.09884 151 4YY -0.16259 0.14822 -0.03427 0.03551 0.15000 152 4ZZ 0.18003 -0.22789 0.01128 0.00523 -0.08009 153 4XY -0.03884 -0.06178 0.05142 -0.07655 -0.11450 154 4XZ 0.03361 -0.15829 -0.06343 0.04866 -0.11917 155 4YZ -0.04142 0.05243 -0.02813 0.03161 0.09249 156 20 O 1S 0.01669 0.03422 -0.00353 0.00521 0.01772 157 2S 0.31773 0.21100 0.07598 0.00103 0.19127 158 2PX 0.00741 -0.04122 0.03337 -0.01511 -0.02100 159 2PY -0.03196 0.02010 -0.00963 -0.00924 0.00160 160 2PZ 0.00063 -0.00686 -0.01971 -0.00434 0.01400 161 3S -1.01878 -0.87027 -0.11783 -0.07139 -0.54176 162 3PX -0.11681 0.07651 -0.13811 -0.05695 0.14010 163 3PY 0.40845 0.29996 0.02459 0.02439 0.24703 164 3PZ -0.01782 -0.01620 0.10403 0.08826 -0.09939 165 4XX 0.05835 0.05399 -0.03432 -0.01340 0.09934 166 4YY -0.16232 -0.14826 0.03487 0.03570 -0.15092 167 4ZZ 0.18019 0.22787 -0.01163 0.00505 0.08046 168 4XY 0.03933 -0.06170 0.05133 0.07682 -0.11416 169 4XZ 0.03333 0.15802 0.06361 0.04833 0.11878 170 4YZ 0.04094 0.05228 -0.02819 -0.03176 0.09222 171 21 C 1S -0.02819 0.00001 0.00002 0.00510 -0.00001 172 2S 0.02150 -0.00010 -0.00009 0.04203 0.00022 173 2PX 0.10619 -0.00008 -0.00011 -0.00355 0.00009 174 2PY -0.00019 0.23753 -0.02862 -0.00024 0.26338 175 2PZ -0.12240 0.00013 0.00011 0.01814 -0.00001 176 3S 0.82263 -0.00040 -0.00060 -0.14178 0.00007 177 3PX 0.39883 -0.00001 -0.00035 -0.09488 0.00016 178 3PY -0.00041 0.38402 -0.07609 -0.00028 0.32349 179 3PZ -0.13749 0.00017 0.00013 -0.03406 -0.00011 180 4XX 0.03491 0.00015 -0.00009 0.02751 0.00023 181 4YY -0.06647 -0.00002 0.00016 -0.03749 -0.00037 182 4ZZ 0.00612 -0.00009 -0.00004 -0.02045 0.00006 183 4XY -0.00029 0.28768 -0.03965 -0.00025 0.29455 184 4XZ -0.21430 0.00013 0.00022 0.01652 -0.00018 185 4YZ 0.00022 -0.31462 0.05468 0.00023 -0.25016 186 22 H 1S 0.00962 -0.00004 0.00000 -0.01946 -0.00004 187 2S 0.02434 0.00009 -0.00004 -0.02391 0.00006 188 23 H 1S -0.05743 -0.00001 0.00007 0.03387 -0.00005 189 2S -0.07442 0.00005 0.00001 0.03114 0.00010 171 172 173 174 175 V V V V V Eigenvalues -- 2.73514 2.75551 2.83977 2.85337 2.86961 1 1 C 1S -0.00365 0.04725 -0.01114 0.00235 -0.00773 2 2S -0.05996 0.33470 -0.07643 -0.17610 0.05067 3 2PX 0.00340 -0.02739 0.00422 -0.03758 -0.01413 4 2PY -0.02500 0.12746 -0.02851 0.01477 0.00372 5 2PZ -0.01221 0.13738 -0.01820 0.11979 -0.01981 6 3S 0.11437 -3.80946 0.53890 -1.21811 0.09664 7 3PX -0.00149 -0.82299 0.06819 -0.34830 0.03210 8 3PY 0.00812 -0.73758 0.16492 0.06313 -0.07366 9 3PZ -0.05764 1.92390 -0.28316 0.62599 -0.05460 10 4XX -0.01172 0.19212 -0.01809 0.08912 -0.02493 11 4YY 0.01313 0.18495 -0.04504 -0.03311 -0.04350 12 4ZZ 0.01935 -0.37543 0.05681 -0.03430 0.02893 13 4XY -0.01978 -0.18318 -0.03804 -0.11853 -0.01433 14 4XZ 0.02576 0.15642 -0.02290 0.08006 0.00252 15 4YZ 0.02698 0.03400 0.00740 -0.00911 0.02885 16 2 C 1S -0.00383 -0.08033 -0.00173 -0.05315 -0.00939 17 2S -0.05830 -0.88619 0.07786 -0.90288 -0.07536 18 2PX 0.00543 0.07524 -0.01094 -0.03418 -0.00027 19 2PY -0.00887 -0.00313 0.00627 -0.08644 -0.01461 20 2PZ -0.01683 0.11338 -0.06099 0.02179 -0.02448 21 3S 0.14542 4.65328 -0.31741 2.77736 0.31590 22 3PX 0.01623 0.39268 -0.07805 -0.38100 0.10216 23 3PY 0.00815 2.15576 -0.18907 1.31832 0.12107 24 3PZ -0.12122 0.18205 0.00065 0.23331 -0.25018 25 4XX 0.02267 0.05475 0.03778 0.14023 0.04447 26 4YY 0.02036 0.16943 -0.03753 0.04590 -0.02568 27 4ZZ -0.02511 0.00339 -0.06232 0.05538 -0.01561 28 4XY 0.03759 0.15442 -0.03404 -0.16472 0.05499 29 4XZ 0.02100 -0.41457 0.02580 -0.02795 -0.01728 30 4YZ -0.01607 0.16475 -0.04070 0.08176 -0.06358 31 3 C 1S -0.00335 0.08031 0.00175 0.05320 -0.00928 32 2S -0.05368 0.88648 -0.07778 0.90310 -0.07357 33 2PX 0.00501 -0.07534 0.01100 0.03431 -0.00015 34 2PY 0.00897 -0.00338 0.00630 -0.08643 0.01441 35 2PZ -0.01739 -0.11306 0.06095 -0.02157 -0.02438 36 3S 0.12003 -4.65169 0.31645 -2.77934 0.31178 37 3PX 0.01397 -0.39345 0.07829 0.38012 0.10375 38 3PY 0.00329 2.15478 -0.18854 1.31964 -0.11926 39 3PZ -0.12213 -0.18025 -0.00139 -0.23272 -0.25069 40 4XX 0.02229 -0.05534 -0.03774 -0.14038 0.04409 41 4YY 0.01956 -0.16913 0.03742 -0.04577 -0.02557 42 4ZZ -0.02494 -0.00304 0.06227 -0.05544 -0.01566 43 4XY -0.03680 0.15450 -0.03411 -0.16448 -0.05560 44 4XZ 0.02336 0.41380 -0.02561 0.02821 -0.01760 45 4YZ 0.01695 0.16438 -0.04048 0.08159 0.06355 46 4 C 1S -0.00388 -0.04720 0.01113 -0.00233 -0.00769 47 2S -0.06191 -0.33380 0.07642 0.17617 0.05148 48 2PX 0.00353 0.02719 -0.00415 0.03766 -0.01407 49 2PY 0.02586 0.12706 -0.02846 0.01489 -0.00380 50 2PZ -0.01291 -0.13705 0.01806 -0.11983 -0.01999 51 3S 0.13446 3.80673 -0.53793 1.21811 0.09650 52 3PX 0.00295 0.82274 -0.06804 0.34829 0.03232 53 3PY -0.01170 -0.73681 0.16511 0.06330 0.07479 54 3PZ -0.06804 -1.92261 0.28285 -0.62582 -0.05472 55 4XX -0.01269 -0.19179 0.01805 -0.08906 -0.02504 56 4YY 0.01184 -0.18522 0.04498 0.03323 -0.04324 57 4ZZ 0.02164 0.37490 -0.05664 0.03414 0.02868 58 4XY 0.01860 -0.18332 -0.03805 -0.11855 0.01410 59 4XZ 0.02493 -0.15627 0.02269 -0.08023 0.00255 60 4YZ -0.02684 0.03420 0.00735 -0.00911 -0.02902 61 5 H 1S 0.02388 0.10249 -0.00277 0.03390 0.00218 62 2S -0.01071 -0.49618 0.08150 -0.12651 0.02671 63 6 H 1S 0.02325 -0.10254 0.00269 -0.03392 0.00222 64 2S -0.00804 0.49593 -0.08147 0.12639 0.02659 65 7 C 1S 0.03032 -0.01242 0.04047 0.11347 0.03997 66 2S -0.05158 -0.01291 0.14505 0.92952 -0.15425 67 2PX 0.24496 -0.08872 -0.00936 0.24683 0.34785 68 2PY 0.16307 0.17945 -0.28867 -0.14038 0.10549 69 2PZ -0.12047 -0.03898 0.05528 0.01639 -0.20704 70 3S -0.68104 0.46461 -1.88838 -6.25770 -1.14894 71 3PX 0.20660 -0.08401 0.24717 0.79976 0.47232 72 3PY 0.18460 0.61053 -0.89013 -2.33263 0.35305 73 3PZ -0.19788 -0.08066 -0.46648 -2.16590 -0.37346 74 4XX -0.04216 -0.25458 0.24367 0.00593 -0.26421 75 4YY -0.04248 0.45812 -0.58790 -0.28942 0.21126 76 4ZZ 0.11667 -0.10511 0.27855 0.08865 0.00484 77 4XY -0.23969 -0.01208 -0.46125 0.16892 -0.17657 78 4XZ 0.18001 -0.14887 0.01722 0.35295 0.40225 79 4YZ 0.14919 0.15667 0.38779 -0.44646 0.12359 80 8 H 1S -0.00046 -0.14502 -0.20791 0.31734 0.03354 81 2S 0.07394 0.23141 -0.09095 -0.78315 0.04656 82 9 C 1S 0.03032 0.01229 -0.04047 -0.11358 0.03963 83 2S -0.05136 0.01257 -0.14523 -0.92892 -0.15694 84 2PX 0.24519 0.08782 0.00930 -0.24777 0.34691 85 2PY -0.16223 0.18047 -0.28870 -0.14033 -0.10592 86 2PZ -0.12019 0.03955 -0.05556 -0.01599 -0.20696 87 3S -0.68164 -0.46109 1.88868 6.26134 -1.12996 88 3PX 0.20740 0.08307 -0.24734 -0.80119 0.47042 89 3PY -0.18210 0.61058 -0.89037 -2.33240 -0.35985 90 3PZ -0.19737 0.08258 0.46601 2.16498 -0.36725 91 4XX -0.04146 0.25475 -0.24368 -0.00484 -0.26465 92 4YY -0.04424 -0.45775 0.58753 0.28912 0.21279 93 4ZZ 0.11721 0.10460 -0.27806 -0.08940 0.00458 94 4XY 0.24013 -0.01329 -0.46071 0.16863 0.17650 95 4XZ 0.18055 0.14789 -0.01766 -0.35353 0.40099 96 4YZ -0.14878 0.15673 0.38852 -0.44543 -0.12470 97 10 H 1S -0.00025 0.14486 0.20784 -0.31679 0.03242 98 2S 0.07298 -0.23116 0.09085 0.78206 0.04883 99 11 H 1S -0.03775 0.11000 -0.01645 0.03218 -0.00171 100 2S 0.01935 -0.51363 0.09150 -0.21563 0.03578 101 12 H 1S -0.03834 -0.11005 0.01649 -0.03240 -0.00172 102 2S 0.02195 0.51372 -0.09161 0.21548 0.03581 103 13 C 1S 0.00443 -0.04134 0.00241 -0.02725 0.01279 104 2S 0.04289 -0.28774 -0.00118 -0.15215 0.08676 105 2PX -0.00312 -0.15493 0.02029 -0.07647 0.00744 106 2PY -0.00250 0.13789 -0.01693 -0.03669 -0.03047 107 2PZ -0.00136 0.13649 -0.00726 0.02582 -0.02311 108 3S -0.13837 2.60771 -0.15618 1.64866 -0.37106 109 3PX 0.08517 -0.94478 0.03265 -0.10458 0.22484 110 3PY -0.02591 0.00357 -0.05307 -0.51338 -0.03048 111 3PZ -0.02656 0.67419 -0.05167 0.30830 -0.05809 112 4XX -0.00385 0.21987 -0.05861 -0.06470 -0.03638 113 4YY 0.01279 -0.38235 0.06796 0.12470 0.02620 114 4ZZ -0.01338 0.15587 0.01086 -0.06282 0.01040 115 4XY 0.00848 -0.08355 -0.01226 0.00044 0.02813 116 4XZ 0.02227 -0.25794 -0.01072 0.03198 0.04850 117 4YZ 0.00812 0.09481 0.00401 -0.03277 -0.00383 118 14 H 1S 0.03251 -0.14214 -0.00260 -0.03233 0.03999 119 2S -0.03626 -0.01418 0.02359 -0.01027 -0.03339 120 15 H 1S -0.00506 -0.09208 0.03577 -0.08308 -0.00116 121 2S -0.00671 -0.00360 0.00509 -0.12884 -0.04176 122 16 C 1S 0.00464 0.04133 -0.00241 0.02718 0.01282 123 2S 0.04425 0.28768 0.00116 0.15192 0.08683 124 2PX -0.00220 0.15491 -0.02029 0.07642 0.00753 125 2PY 0.00333 0.13806 -0.01696 -0.03684 0.03030 126 2PZ -0.00211 -0.13652 0.00726 -0.02569 -0.02306 127 3S -0.15165 -2.60758 0.15610 -1.64736 -0.37286 128 3PX 0.08995 0.94464 -0.03265 0.10364 0.22412 129 3PY 0.02670 0.00389 -0.05297 -0.51318 0.02945 130 3PZ -0.03049 -0.67445 0.05181 -0.30799 -0.05853 131 4XX -0.00516 -0.21972 0.05854 0.06479 -0.03604 132 4YY 0.01508 0.38219 -0.06796 -0.12483 0.02559 133 4ZZ -0.01431 -0.15588 -0.01078 0.06277 0.01065 134 4XY -0.00916 -0.08391 -0.01221 0.00073 -0.02817 135 4XZ 0.02378 0.25797 0.01063 -0.03234 0.04822 136 4YZ -0.00739 0.09516 0.00400 -0.03290 0.00375 137 17 H 1S 0.03311 0.14205 0.00257 0.03218 0.03990 138 2S -0.03613 0.01421 -0.02346 0.01067 -0.03341 139 18 H 1S -0.00455 0.09203 -0.03572 0.08319 -0.00101 140 2S -0.00651 0.00358 -0.00511 0.12906 -0.04131 141 19 O 1S -0.05282 -0.01138 -0.03966 -0.02072 -0.00731 142 2S -0.47275 -0.20175 -0.30085 -0.88297 -0.09152 143 2PX 0.00562 0.01328 0.02568 -0.05142 -0.06067 144 2PY 0.05161 0.01089 0.01316 -0.05756 0.05706 145 2PZ 0.00007 -0.02562 -0.02155 0.00532 0.04162 146 3S 1.73766 0.57843 1.25873 2.88282 0.32427 147 3PX 0.18121 -0.12583 -0.01381 0.70574 1.16908 148 3PY 0.37656 0.21267 0.36027 0.98797 -0.34192 149 3PZ -0.04099 0.16753 0.10908 -0.10281 -0.79094 150 4XX 0.24420 -0.10145 0.08377 0.02724 0.35630 151 4YY -0.40925 0.15015 -0.08213 0.28446 -0.33246 152 4ZZ -0.07500 -0.03437 -0.17897 -0.22999 0.00663 153 4XY -0.18830 -0.17315 -0.41458 0.10570 0.65199 154 4XZ -0.58811 -0.05620 -0.23080 -0.13412 -0.23663 155 4YZ 0.19224 0.13029 0.28780 0.11588 -0.45847 156 20 O 1S -0.05281 0.01167 0.03961 0.02077 -0.00724 157 2S -0.47186 0.20491 0.30087 0.88263 -0.08909 158 2PX 0.00566 -0.01337 -0.02562 0.05154 -0.06054 159 2PY -0.05162 0.01098 0.01310 -0.05732 -0.05722 160 2PZ 0.00016 0.02570 0.02152 -0.00544 0.04159 161 3S 1.73561 -0.58947 -1.25826 -2.88250 0.31605 162 3PX 0.18120 0.12554 0.01345 -0.70878 1.16666 163 3PY -0.37578 0.21613 0.36029 0.98622 0.34504 164 3PZ -0.04158 -0.16794 -0.10880 0.10527 -0.79003 165 4XX 0.24451 0.10078 -0.08388 -0.02835 0.35617 166 4YY -0.40971 -0.14904 0.08140 -0.28304 -0.33343 167 4ZZ -0.07513 0.03524 0.17950 0.22994 0.00754 168 4XY 0.18844 -0.17459 -0.41434 0.10741 -0.65137 169 4XZ -0.58790 0.05902 0.23010 0.13481 -0.23629 170 4YZ -0.19220 0.13164 0.28748 0.11455 0.45842 171 21 C 1S 0.05042 -0.00020 0.00002 0.00014 -0.08259 172 2S -0.06207 0.00051 0.00005 -0.00039 0.15463 173 2PX -0.15248 0.00068 -0.00004 -0.00044 0.27027 174 2PY 0.00033 0.28429 0.46017 0.46933 0.00064 175 2PZ 0.14947 -0.00059 0.00014 0.00060 -0.25171 176 3S -1.25092 0.00474 -0.00048 -0.00303 1.98896 177 3PX -0.18389 0.00096 -0.00013 -0.00100 0.40558 178 3PY 0.00036 0.33197 0.43728 0.26971 0.00028 179 3PZ 0.10885 -0.00048 -0.00002 0.00026 -0.33464 180 4XX 0.43617 -0.00125 0.00018 0.00031 -0.28394 181 4YY -0.76221 0.00214 -0.00024 -0.00033 0.46043 182 4ZZ 0.41407 -0.00127 0.00006 0.00026 -0.25594 183 4XY 0.00055 0.31306 0.30562 0.44962 0.00050 184 4XZ -0.02231 -0.00019 0.00001 0.00050 -0.18883 185 4YZ -0.00059 -0.23928 -0.37402 -0.27551 -0.00010 186 22 H 1S -0.08209 0.00024 -0.00006 -0.00004 0.00115 187 2S 0.18919 -0.00054 0.00002 -0.00002 -0.13784 188 23 H 1S -0.07397 0.00011 -0.00002 0.00012 -0.04687 189 2S 0.21982 -0.00065 0.00018 0.00043 -0.13563 176 177 178 179 180 V V V V V Eigenvalues -- 2.93932 3.12531 3.13302 4.01597 4.11851 1 1 C 1S 0.00506 0.01720 -0.05138 0.02070 -0.05342 2 2S 0.01821 -0.18431 0.03389 -0.19760 0.54120 3 2PX -0.08174 -0.01303 0.00574 -0.00667 -0.05296 4 2PY 0.40686 -0.03890 0.06041 -0.02942 -0.05001 5 2PZ 0.23161 0.07077 -0.07884 -0.00275 0.05132 6 3S -0.30593 -1.13385 1.67513 -0.05284 -1.17319 7 3PX -0.24332 -0.32738 0.33200 -0.05237 -0.18385 8 3PY 1.30891 -0.31443 0.41016 0.02458 -0.35294 9 3PZ 0.99182 0.47229 -0.73075 0.01616 0.61360 10 4XX -0.02875 0.14806 -0.29119 0.09804 -0.19021 11 4YY 0.64785 -0.16603 0.33250 0.09630 -0.38801 12 4ZZ -0.59848 0.11300 -0.11930 0.09039 -0.31460 13 4XY 0.17252 0.00937 -0.21352 -0.01657 0.01129 14 4XZ 0.24752 -0.00178 0.06943 0.03138 0.05286 15 4YZ -0.34422 -0.21533 0.67795 0.00206 -0.03141 16 2 C 1S -0.00602 -0.04516 0.03707 -0.01057 -0.01858 17 2S 0.11947 -0.49888 -0.18393 -0.10362 -0.51386 18 2PX -0.15158 0.00421 0.02841 -0.01316 -0.02044 19 2PY 0.12278 -0.03589 -0.08261 -0.01727 -0.00716 20 2PZ 0.30082 0.02990 -0.19965 -0.00836 0.05436 21 3S 0.65564 2.16513 -1.10614 0.41958 1.80271 22 3PX -0.67652 0.03415 -0.23953 0.10976 0.01521 23 3PY 0.18684 1.05720 -0.46412 0.20916 1.03269 24 3PZ 1.25645 -0.10311 -0.18380 -0.15737 -0.05402 25 4XX -0.22897 0.13311 0.02503 0.03066 0.14778 26 4YY 0.05630 -0.13377 0.46247 -0.01627 0.08942 27 4ZZ 0.23715 0.13782 -0.36474 0.01319 0.13836 28 4XY -0.28326 -0.00928 0.00689 0.01886 -0.01933 29 4XZ 0.01293 -0.16872 0.39962 -0.00705 -0.08670 30 4YZ 0.53988 -0.02852 0.00150 -0.03831 0.01430 31 3 C 1S 0.00602 0.04518 -0.03705 -0.01062 0.01874 32 2S -0.11945 0.49887 0.18393 -0.10337 0.51302 33 2PX 0.15147 -0.00410 -0.02832 -0.01318 0.02043 34 2PY 0.12283 -0.03592 -0.08265 0.01727 -0.00722 35 2PZ -0.30067 -0.02980 0.19963 -0.00835 -0.05409 36 3S -0.65524 -2.16561 1.10533 0.42008 -1.80399 37 3PX 0.67629 -0.03431 0.23981 0.11002 -0.01505 38 3PY 0.18740 1.05750 -0.46374 -0.20934 1.03272 39 3PZ -1.25638 0.10302 0.18361 -0.15764 0.05358 40 4XX 0.22922 -0.13324 -0.02515 0.03050 -0.14732 41 4YY -0.05668 0.13389 -0.46228 -0.01645 -0.08872 42 4ZZ -0.23693 -0.13777 0.36466 0.01305 -0.13760 43 4XY -0.28307 -0.00941 0.00716 -0.01889 -0.01937 44 4XZ -0.01325 0.16865 -0.39938 -0.00710 0.08654 45 4YZ 0.53982 -0.02828 0.00104 0.03831 0.01426 46 4 C 1S -0.00506 -0.01720 0.05138 0.02067 0.05315 47 2S -0.01832 0.18460 -0.03373 -0.19739 -0.53942 48 2PX 0.08152 0.01305 -0.00571 -0.00670 0.05295 49 2PY 0.40691 -0.03894 0.06049 0.02944 -0.05016 50 2PZ -0.23142 -0.07081 0.07876 -0.00274 -0.05121 51 3S 0.30567 1.13386 -1.67484 -0.05278 1.17463 52 3PX 0.24280 0.32753 -0.33197 -0.05237 0.18391 53 3PY 1.30911 -0.31402 0.40992 -0.02454 -0.35227 54 3PZ -0.99146 -0.47224 0.73075 0.01615 -0.61372 55 4XX 0.02860 -0.14809 0.29123 0.09791 0.18912 56 4YY -0.64756 0.16606 -0.33283 0.09619 0.38702 57 4ZZ 0.59828 -0.11312 0.11951 0.09027 0.31337 58 4XY 0.17276 0.00923 -0.21322 0.01657 0.01118 59 4XZ -0.24723 0.00171 -0.06975 0.03141 -0.05284 60 4YZ -0.34462 -0.21521 0.67773 -0.00206 -0.03130 61 5 H 1S 0.00893 -0.10605 0.29283 -0.00298 0.03464 62 2S -0.03769 -0.10810 0.04256 0.01709 -0.19391 63 6 H 1S -0.00889 0.10598 -0.29281 -0.00295 -0.03464 64 2S 0.03767 0.10808 -0.04254 0.01706 0.19359 65 7 C 1S -0.00289 0.06924 0.01928 -0.01855 -0.07738 66 2S -0.04287 0.26024 0.14796 0.32956 0.99462 67 2PX -0.00005 0.36388 0.15100 0.05866 0.15799 68 2PY 0.02686 0.22996 0.07269 0.05871 -0.10119 69 2PZ -0.01854 -0.15078 -0.02974 -0.00451 -0.04002 70 3S 0.08862 -3.36782 -1.06129 -0.99281 -3.18803 71 3PX 0.14281 1.18865 0.44104 0.41094 1.44449 72 3PY 0.02876 -0.47385 -0.06385 0.11016 -0.70229 73 3PZ -0.00490 -1.60093 -0.61900 -0.36667 -1.62342 74 4XX -0.01015 -0.37860 -0.13069 -0.09780 -0.51343 75 4YY 0.04025 0.29140 0.09196 -0.10250 -0.56220 76 4ZZ -0.02484 0.06368 -0.01697 -0.07298 -0.40079 77 4XY -0.08201 -0.40236 -0.15372 0.08064 0.00829 78 4XZ 0.01217 0.41416 0.16287 0.07098 0.14487 79 4YZ 0.09618 0.30509 0.09524 -0.04954 -0.02592 80 8 H 1S -0.06830 -0.17345 -0.04176 0.09872 0.05490 81 2S 0.04713 -0.22314 -0.11326 -0.03200 -0.50336 82 9 C 1S 0.00290 -0.06930 -0.01931 -0.01861 0.07713 83 2S 0.04283 -0.26053 -0.14807 0.32990 -0.99338 84 2PX 0.00009 -0.36392 -0.15099 0.05867 -0.15796 85 2PY 0.02688 0.22988 0.07260 -0.05872 -0.10140 86 2PZ 0.01855 0.15079 0.02971 -0.00461 0.03982 87 3S -0.08891 3.36929 1.06187 -0.99279 3.18929 88 3PX -0.14287 -1.18903 -0.44098 0.41151 -1.44439 89 3PY 0.02857 -0.47435 -0.06388 -0.11034 -0.70258 90 3PZ 0.00494 1.60095 0.61903 -0.36665 1.62266 91 4XX 0.01009 0.37901 0.13073 -0.09808 0.51281 92 4YY -0.04028 -0.29174 -0.09210 -0.10268 0.56139 93 4ZZ 0.02497 -0.06379 0.01692 -0.07325 0.39969 94 4XY -0.08199 -0.40217 -0.15359 -0.08057 0.00847 95 4XZ -0.01223 -0.41451 -0.16287 0.07093 -0.14474 96 4YZ 0.09610 0.30502 0.09520 0.04933 -0.02567 97 10 H 1S 0.06825 0.17348 0.04176 0.09858 -0.05472 98 2S -0.04704 0.22278 0.11304 -0.03182 0.50239 99 11 H 1S 0.02369 -0.05866 0.21108 0.00425 -0.00812 100 2S -0.05568 -0.18396 -0.02982 0.07244 -0.25019 101 12 H 1S -0.02373 0.05856 -0.21118 0.00422 0.00800 102 2S 0.05567 0.18387 0.02976 0.07237 0.25052 103 13 C 1S 0.00087 -0.03657 0.02766 -0.02745 0.00518 104 2S -0.01449 -0.25635 -0.05927 0.30942 -0.52405 105 2PX 0.08834 -0.05539 0.08983 0.00684 -0.01753 106 2PY -0.13239 0.02747 -0.04815 -0.02597 -0.00449 107 2PZ -0.07898 0.06366 -0.05687 -0.01789 0.05321 108 3S -0.18106 1.83952 -0.68857 -0.23974 1.54004 109 3PX 0.52514 -0.63487 0.08645 0.19692 -0.68749 110 3PY -0.73810 -0.34519 0.00807 -0.02238 -0.42096 111 3PZ -0.18538 0.23429 -0.14256 -0.07418 0.16121 112 4XX -0.23674 0.04132 -0.04219 -0.16979 0.17543 113 4YY 0.36505 -0.00450 -0.02364 -0.11416 0.17756 114 4ZZ -0.14132 -0.01582 0.17394 -0.14372 0.15447 115 4XY 0.08596 -0.08415 0.24915 0.01407 -0.00086 116 4XZ 0.21634 -0.08014 0.07143 0.03061 -0.06031 117 4YZ -0.08429 0.04763 -0.17623 0.00360 0.00076 118 14 H 1S 0.02515 -0.10506 -0.07649 0.04955 -0.12493 119 2S 0.03116 0.01963 0.11814 -0.06103 0.04546 120 15 H 1S -0.01089 -0.02418 0.00683 0.01523 -0.03000 121 2S -0.02657 0.03985 0.04682 -0.05977 0.15206 122 16 C 1S -0.00087 0.03655 -0.02768 -0.02742 -0.00503 123 2S 0.01455 0.25637 0.05936 0.30893 0.52326 124 2PX -0.08829 0.05540 -0.08987 0.00687 0.01759 125 2PY -0.13242 0.02751 -0.04826 0.02601 -0.00445 126 2PZ 0.07897 -0.06366 0.05691 -0.01786 -0.05323 127 3S 0.18108 -1.83956 0.68882 -0.23911 -1.54093 128 3PX -0.52487 0.63478 -0.08656 0.19634 0.68749 129 3PY -0.73836 -0.34478 0.00803 0.02259 -0.42052 130 3PZ 0.18523 -0.23437 0.14275 -0.07421 -0.16141 131 4XX 0.23663 -0.04127 0.04199 -0.16958 -0.17487 132 4YY -0.36500 0.00436 0.02382 -0.11395 -0.17709 133 4ZZ 0.14136 0.01579 -0.17406 -0.14352 -0.15396 134 4XY 0.08621 -0.08422 0.24924 -0.01411 -0.00092 135 4XZ -0.21631 0.08008 -0.07144 0.03059 0.06037 136 4YZ -0.08454 0.04770 -0.17627 -0.00356 0.00082 137 17 H 1S -0.02516 0.10504 0.07650 0.04944 0.12489 138 2S -0.03117 -0.01948 -0.11804 -0.06098 -0.04518 139 18 H 1S 0.01089 0.02420 -0.00680 0.01523 0.02998 140 2S 0.02658 -0.03981 -0.04684 -0.05958 -0.15182 141 19 O 1S -0.00444 0.00919 -0.00194 -0.38947 -0.39097 142 2S 0.02116 -0.49463 -0.15863 -0.43044 -0.61586 143 2PX 0.02100 -0.00783 0.00035 -0.05886 -0.07205 144 2PY -0.00400 0.03189 0.01285 -0.13648 -0.16016 145 2PZ -0.00726 0.00349 0.00625 0.01872 0.01280 146 3S 0.02725 1.64384 0.60863 4.79979 5.38535 147 3PX 0.02488 1.40735 0.51018 0.23199 0.97164 148 3PY -0.01052 0.08652 0.01469 0.99251 0.85624 149 3PZ -0.04652 -0.82572 -0.31334 -0.03265 -0.42802 150 4XX 0.02230 0.53944 0.18365 -1.22745 -1.10421 151 4YY -0.06291 -0.28932 -0.11887 -1.14602 -1.23275 152 4ZZ 0.01080 0.09751 0.00971 -1.33236 -1.34784 153 4XY 0.02572 0.43014 0.15179 -0.05124 0.17009 154 4XZ -0.03081 -0.33202 -0.12296 -0.10167 -0.23755 155 4YZ -0.01533 -0.31254 -0.10757 0.08770 -0.07264 156 20 O 1S 0.00443 -0.00919 0.00193 -0.38958 0.39081 157 2S -0.02113 0.49493 0.15869 -0.43057 0.61555 158 2PX -0.02099 0.00791 -0.00031 -0.05888 0.07213 159 2PY -0.00403 0.03189 0.01285 0.13650 -0.16007 160 2PZ 0.00726 -0.00350 -0.00626 0.01878 -0.01285 161 3S -0.02716 -1.64446 -0.60863 4.80113 -5.38295 162 3PX -0.02480 -1.40808 -0.51033 0.23237 -0.97191 163 3PY -0.01045 0.08603 0.01443 -0.99260 0.85509 164 3PZ 0.04641 0.82566 0.31321 -0.03323 0.42826 165 4XX -0.02232 -0.53994 -0.18382 -1.22769 1.10356 166 4YY 0.06282 0.28967 0.11897 -1.14635 1.23249 167 4ZZ -0.01079 -0.09745 -0.00972 -1.33283 1.34734 168 4XY 0.02569 0.43012 0.15170 0.05124 0.17000 169 4XZ 0.03077 0.33223 0.12296 -0.10174 0.23745 170 4YZ -0.01524 -0.31221 -0.10739 -0.08758 -0.07262 171 21 C 1S 0.00000 0.00000 0.00000 -0.13145 -0.00002 172 2S 0.00004 0.00005 0.00001 1.11657 0.00034 173 2PX 0.00002 0.00003 0.00001 -0.15418 -0.00001 174 2PY -0.02636 -0.25752 -0.09661 -0.00002 0.07446 175 2PZ -0.00002 -0.00003 -0.00001 0.11640 0.00013 176 3S 0.00007 -0.00017 -0.00002 -1.95622 -0.00085 177 3PX 0.00002 -0.00010 -0.00002 -0.64021 -0.00060 178 3PY -0.03695 -0.69893 -0.26731 -0.00019 0.34613 179 3PZ -0.00002 -0.00029 -0.00012 0.59654 0.00000 180 4XX 0.00000 0.00002 0.00000 -0.63987 -0.00014 181 4YY -0.00002 -0.00015 -0.00003 -0.47648 -0.00018 182 4ZZ -0.00001 0.00009 0.00002 -0.63101 -0.00012 183 4XY -0.04632 -0.30742 -0.11902 0.00001 -0.03932 184 4XZ -0.00003 -0.00009 -0.00003 0.05110 0.00004 185 4YZ 0.03293 0.25683 0.09254 0.00003 0.08664 186 22 H 1S 0.00000 -0.00001 -0.00001 0.23503 0.00002 187 2S 0.00000 -0.00008 -0.00003 -0.01736 -0.00021 188 23 H 1S 0.00001 0.00003 0.00001 0.25150 0.00013 189 2S -0.00001 0.00012 0.00005 -0.09897 0.00018 181 182 183 184 185 V V V V V Eigenvalues -- 4.15138 4.24722 4.28717 4.39002 4.42128 1 1 C 1S -0.14946 -0.22551 -0.06654 -0.21649 -0.21550 2 2S 1.05595 1.24658 0.41086 1.06819 1.27659 3 2PX 0.03309 -0.01979 0.00662 0.01993 0.02548 4 2PY 0.04197 0.04979 0.02370 0.01042 -0.15472 5 2PZ -0.02760 0.11114 0.03641 0.07999 0.04593 6 3S 0.28477 0.94476 -0.00614 0.91735 0.43611 7 3PX -0.07478 0.01561 -0.02506 -0.04116 -0.26556 8 3PY -0.06980 -0.03687 0.07056 0.00266 0.15805 9 3PZ 0.10281 -0.21800 0.02134 -0.22186 0.34890 10 4XX -0.58763 -0.86479 -0.25546 -0.81827 -0.82779 11 4YY -0.55640 -0.76590 -0.25024 -0.71308 -1.02114 12 4ZZ -0.58583 -0.91600 -0.27060 -0.79653 -0.81126 13 4XY -0.00636 0.02538 -0.01554 -0.01232 -0.02982 14 4XZ -0.00232 0.01762 0.03314 0.04284 -0.00589 15 4YZ 0.01418 -0.03730 -0.00963 0.00790 -0.01476 16 2 C 1S -0.13152 0.06514 -0.01387 -0.03782 -0.20338 17 2S 0.80437 -0.29432 -0.04834 0.11465 0.64875 18 2PX 0.03254 -0.05436 0.02687 -0.02699 0.02760 19 2PY 0.02989 0.03549 0.02010 0.02084 -0.06139 20 2PZ 0.03092 0.12015 -0.00130 0.06017 0.08325 21 3S 0.31391 -0.47154 0.05261 0.06453 1.50877 22 3PX 0.01452 0.20140 -0.22729 0.00174 -0.00055 23 3PY 0.02206 -0.04213 0.04146 -0.02359 0.68879 24 3PZ -0.01877 -0.16855 0.15778 -0.21331 0.08854 25 4XX -0.44723 0.17027 0.03451 -0.08530 -0.65642 26 4YY -0.53448 0.26244 -0.03552 -0.13627 -0.63009 27 4ZZ -0.42967 0.30958 0.03258 -0.02753 -0.55105 28 4XY 0.03663 -0.04855 -0.01395 -0.03270 0.01147 29 4XZ -0.06500 -0.00884 -0.03526 0.01386 -0.11689 30 4YZ -0.01190 0.10424 0.00440 0.03491 0.03342 31 3 C 1S -0.13152 0.06515 -0.01381 -0.03785 0.20303 32 2S 0.80375 -0.29537 -0.04829 0.11496 -0.64668 33 2PX 0.03256 -0.05432 0.02685 -0.02697 -0.02763 34 2PY -0.02982 -0.03549 -0.02013 -0.02083 -0.06129 35 2PZ 0.03092 0.12014 -0.00133 0.06005 -0.08329 36 3S 0.31519 -0.46918 0.05157 0.06456 -1.50652 37 3PX 0.01456 0.20130 -0.22741 0.00170 0.00036 38 3PY -0.02286 0.04076 -0.04103 0.02360 0.68862 39 3PZ -0.01878 -0.16839 0.15786 -0.21321 -0.08831 40 4XX -0.44700 0.17062 0.03461 -0.08544 0.65501 41 4YY -0.53441 0.26279 -0.03534 -0.13635 0.62876 42 4ZZ -0.42953 0.30989 0.03271 -0.02773 0.54958 43 4XY -0.03654 0.04854 0.01396 0.03261 0.01148 44 4XZ -0.06496 -0.00888 -0.03525 0.01382 0.11694 45 4YZ 0.01185 -0.10423 -0.00449 -0.03490 0.03352 46 4 C 1S -0.14944 -0.22552 -0.06652 -0.21637 0.21557 47 2S 1.05590 1.24686 0.41075 1.06739 -1.27696 48 2PX 0.03309 -0.01981 0.00663 0.01996 -0.02541 49 2PY -0.04197 -0.04980 -0.02372 -0.01050 -0.15459 50 2PZ -0.02758 0.11119 0.03639 0.07992 -0.04609 51 3S 0.28375 0.94298 -0.00561 0.91661 -0.43701 52 3PX -0.07500 0.01527 -0.02493 -0.04133 0.26540 53 3PY 0.07006 0.03723 -0.07070 -0.00246 0.15801 54 3PZ 0.10328 -0.21714 0.02110 -0.22174 -0.34869 55 4XX -0.58758 -0.86479 -0.25541 -0.81778 0.82806 56 4YY -0.55632 -0.76612 -0.25018 -0.71244 1.02140 57 4ZZ -0.58580 -0.91616 -0.27054 -0.79598 0.81163 58 4XY 0.00637 -0.02541 0.01553 0.01231 -0.02984 59 4XZ -0.00231 0.01763 0.03316 0.04285 0.00588 60 4YZ -0.01421 0.03739 0.00965 -0.00791 -0.01482 61 5 H 1S 0.05497 0.07105 0.04339 0.09678 0.04943 62 2S -0.18323 -0.11732 -0.03250 -0.17095 -0.27607 63 6 H 1S 0.05496 0.07106 0.04339 0.09672 -0.04940 64 2S -0.18335 -0.11751 -0.03245 -0.17092 0.27616 65 7 C 1S -0.17035 -0.10713 0.20029 0.22012 -0.06401 66 2S 1.09634 0.66266 -0.93654 -1.11541 0.61046 67 2PX 0.03342 0.01225 -0.02080 0.00102 -0.02714 68 2PY 0.05918 0.06771 -0.02365 -0.02324 -0.04479 69 2PZ -0.03788 -0.00304 0.06233 0.07824 -0.01327 70 3S 0.45008 0.41302 -0.59619 -1.13479 0.35528 71 3PX -0.05696 0.21087 -0.09974 0.03528 -0.46561 72 3PY -0.03270 -0.18480 -0.12647 0.08915 0.01441 73 3PZ 0.02724 -0.14400 -0.11644 -0.26286 0.07702 74 4XX -0.72052 -0.42713 0.72109 0.86591 -0.36023 75 4YY -0.61560 -0.38496 0.64559 0.75804 -0.36277 76 4ZZ -0.67741 -0.44308 0.73938 0.82617 -0.31526 77 4XY -0.02754 -0.02184 0.02625 0.03082 -0.02894 78 4XZ 0.01158 0.05782 -0.02030 -0.04758 -0.03213 79 4YZ -0.00210 0.01394 0.00748 0.00967 -0.00798 80 8 H 1S 0.06868 0.00855 -0.10175 -0.06327 0.04901 81 2S -0.12511 -0.26546 0.14484 0.18031 -0.00845 82 9 C 1S -0.17034 -0.10722 0.20028 0.22000 0.06414 83 2S 1.09643 0.66371 -0.93669 -1.11469 -0.61072 84 2PX 0.03345 0.01246 -0.02086 0.00103 0.02720 85 2PY -0.05916 -0.06761 0.02360 0.02325 -0.04477 86 2PZ -0.03790 -0.00308 0.06233 0.07818 0.01329 87 3S 0.44865 0.40989 -0.59487 -1.13406 -0.35658 88 3PX -0.05661 0.21234 -0.10030 0.03532 0.46583 89 3PY 0.03315 0.18538 0.12620 -0.08911 0.01401 90 3PZ 0.02657 -0.14606 -0.11591 -0.26273 -0.07719 91 4XX -0.72054 -0.42769 0.72111 0.86538 0.36059 92 4YY -0.61561 -0.38550 0.64565 0.75747 0.36313 93 4ZZ -0.67741 -0.44358 0.73944 0.82571 0.31569 94 4XY 0.02761 0.02181 -0.02630 -0.03085 -0.02903 95 4XZ 0.01166 0.05795 -0.02035 -0.04759 0.03210 96 4YZ 0.00224 -0.01384 -0.00761 -0.00986 -0.00797 97 10 H 1S 0.06872 0.00861 -0.10183 -0.06331 -0.04893 98 2S -0.12540 -0.26605 0.14501 0.18021 0.00880 99 11 H 1S 0.07886 -0.02295 0.01020 0.01695 -0.07370 100 2S -0.11909 0.09277 -0.01257 -0.04176 -0.05291 101 12 H 1S 0.07884 -0.02297 0.01025 0.01693 0.07376 102 2S -0.11928 0.09239 -0.01252 -0.04184 0.05260 103 13 C 1S -0.20724 0.21887 -0.13860 0.01714 0.17867 104 2S 1.25823 -1.09595 0.70613 -0.04853 -1.04184 105 2PX -0.00081 -0.03537 0.03793 0.01497 -0.04759 106 2PY -0.02504 -0.00071 -0.00571 0.00125 -0.05766 107 2PZ -0.00052 0.02235 0.00760 0.03756 -0.00467 108 3S 0.62198 -0.97871 0.73250 -0.19805 -0.51253 109 3PX 0.07440 0.08879 -0.12531 -0.02071 -0.06304 110 3PY 0.04942 -0.05584 0.08826 -0.02865 -0.00367 111 3PZ -0.03014 -0.04804 -0.04984 -0.14719 0.33312 112 4XX -0.81655 0.81554 -0.51610 0.07010 0.68533 113 4YY -0.70938 0.71703 -0.46213 0.04513 0.79469 114 4ZZ -0.80968 0.81790 -0.53050 0.05609 0.65778 115 4XY -0.01715 0.01527 -0.00705 -0.00807 0.02144 116 4XZ -0.01464 0.02431 0.01158 0.01522 0.03253 117 4YZ 0.01070 0.00112 -0.00238 0.00797 -0.02970 118 14 H 1S 0.07236 -0.04863 0.01611 -0.00494 -0.01056 119 2S -0.18641 0.20115 -0.19866 -0.07861 0.25619 120 15 H 1S 0.07897 -0.05963 0.03481 0.00836 -0.08759 121 2S -0.22657 0.19331 -0.06952 0.09714 0.15671 122 16 C 1S -0.20726 0.21893 -0.13864 0.01733 -0.17849 123 2S 1.25811 -1.09697 0.70666 -0.04958 1.04088 124 2PX -0.00085 -0.03539 0.03794 0.01497 0.04754 125 2PY 0.02504 0.00070 0.00570 -0.00122 -0.05767 126 2PZ -0.00049 0.02243 0.00758 0.03759 0.00472 127 3S 0.62300 -0.97693 0.73188 -0.19939 0.51127 128 3PX 0.07417 0.08780 -0.12491 -0.02080 0.06319 129 3PY -0.04918 0.05658 -0.08844 0.02859 -0.00344 130 3PZ -0.02996 -0.04783 -0.05001 -0.14731 -0.33336 131 4XX -0.81654 0.81599 -0.51639 0.07078 -0.68458 132 4YY -0.70939 0.71748 -0.46241 0.04599 -0.79403 133 4ZZ -0.80968 0.81829 -0.53073 0.05682 -0.65705 134 4XY 0.01711 -0.01525 0.00704 0.00808 0.02156 135 4XZ -0.01464 0.02422 0.01158 0.01520 -0.03258 136 4YZ -0.01067 -0.00114 0.00240 -0.00799 -0.02981 137 17 H 1S 0.07232 -0.04881 0.01616 -0.00498 0.01054 138 2S -0.18640 0.20131 -0.19874 -0.07847 -0.25610 139 18 H 1S 0.07892 -0.05967 0.03485 0.00836 0.08758 140 2S -0.22659 0.19361 -0.06964 0.09741 -0.15653 141 19 O 1S 0.01812 -0.00210 0.08929 -0.12012 0.12096 142 2S -0.01361 -0.12793 0.02904 -0.12830 0.15903 143 2PX 0.04017 0.01597 -0.03476 -0.03153 0.05018 144 2PY 0.01042 0.01293 0.04023 -0.07639 0.06175 145 2PZ -0.01847 0.00004 0.03047 0.01725 0.00100 146 3S -0.12466 0.29370 -1.06269 1.76905 -1.49514 147 3PX -0.00695 0.01911 -0.07953 0.10149 -0.14656 148 3PY 0.04505 0.25400 -0.06317 0.23301 -0.20976 149 3PZ -0.00349 0.02444 0.05973 0.01248 0.02428 150 4XX 0.10995 0.04013 0.22587 -0.47015 0.40798 151 4YY 0.06167 0.11741 0.46117 -0.44870 0.40195 152 4ZZ 0.08721 -0.00111 0.25932 -0.42928 0.42641 153 4XY 0.05056 -0.02010 -0.14921 0.03589 -0.00412 154 4XZ -0.06937 -0.08595 0.02525 0.10303 -0.00065 155 4YZ -0.02840 0.04707 0.12311 -0.01979 -0.01288 156 20 O 1S 0.01799 -0.00254 0.08942 -0.12011 -0.12107 157 2S -0.01381 -0.12869 0.02930 -0.12827 -0.15922 158 2PX 0.04014 0.01584 -0.03471 -0.03151 -0.05024 159 2PY -0.01034 -0.01275 -0.04032 0.07637 0.06178 160 2PZ -0.01846 0.00006 0.03043 0.01724 -0.00094 161 3S -0.12291 0.29982 -1.06465 1.76874 1.49676 162 3PX -0.00664 0.02035 -0.07993 0.10152 0.14691 163 3PY -0.04534 -0.25493 0.06342 -0.23301 -0.20988 164 3PZ -0.00359 0.02390 0.05990 0.01237 -0.02452 165 4XX 0.10963 0.03895 0.22620 -0.47010 -0.40831 166 4YY 0.06124 0.11606 0.46175 -0.44865 -0.40231 167 4ZZ 0.08676 -0.00270 0.25974 -0.42917 -0.42683 168 4XY -0.05060 0.01994 0.14924 -0.03596 -0.00409 169 4XZ -0.06945 -0.08616 0.02538 0.10294 0.00066 170 4YZ 0.02838 -0.04696 -0.12299 0.01985 -0.01291 171 21 C 1S 0.05781 -0.15940 -0.35783 0.23980 -0.00002 172 2S -0.19996 1.10625 1.91372 -1.38249 0.00004 173 2PX 0.01770 -0.03394 -0.08224 0.06952 -0.00004 174 2PY -0.00002 -0.00006 -0.00001 0.00001 -0.03059 175 2PZ 0.00445 0.08266 0.06672 -0.00926 -0.00002 176 3S -0.40762 0.28956 2.15348 -1.68394 0.00001 177 3PX -0.16738 -0.33698 0.19905 -0.28735 0.00010 178 3PY -0.00008 -0.00019 0.00008 0.00002 -0.17167 179 3PZ 0.04091 0.02918 -0.08810 0.02693 0.00011 180 4XX 0.18342 -0.66236 -1.33088 0.97898 -0.00007 181 4YY 0.17507 -0.74916 -1.50499 1.02771 -0.00002 182 4ZZ 0.18833 -0.68027 -1.35810 0.90292 -0.00009 183 4XY -0.00001 0.00000 -0.00001 0.00001 0.00554 184 4XZ 0.04389 0.06978 0.00609 -0.03273 -0.00001 185 4YZ -0.00002 -0.00007 -0.00001 0.00003 -0.03129 186 22 H 1S -0.02362 0.03402 0.05753 -0.05064 0.00004 187 2S 0.01390 -0.27046 -0.38669 0.19948 0.00006 188 23 H 1S 0.00714 0.11915 0.05767 0.04242 0.00000 189 2S 0.06177 -0.15088 -0.46087 0.27582 -0.00010 186 187 188 189 V V V V Eigenvalues -- 4.46474 4.52188 4.64570 4.89263 1 1 C 1S 0.04531 0.23262 -0.16723 -0.03556 2 2S -0.21599 -1.08642 0.64811 0.25853 3 2PX 0.03205 0.02475 -0.03057 -0.01642 4 2PY -0.08070 0.09154 -0.05867 0.03648 5 2PZ -0.11608 -0.11582 0.09915 0.01952 6 3S -0.79294 -2.57694 1.99706 2.87443 7 3PX -0.03906 -0.20439 0.12121 0.58923 8 3PY 0.11749 -0.48361 0.67775 0.17445 9 3PZ 0.22665 0.77407 -0.47907 -1.30592 10 4XX 0.19250 0.84578 -0.56984 -0.14488 11 4YY 0.18526 1.02861 -0.72947 -0.23535 12 4ZZ 0.27666 0.86230 -0.59038 -0.25156 13 4XY -0.04357 -0.04241 -0.01793 0.05662 14 4XZ -0.04596 -0.02246 0.05102 0.02853 15 4YZ 0.13463 0.07399 -0.08287 -0.13287 16 2 C 1S -0.33323 -0.06509 0.04888 0.41317 17 2S 1.70195 0.14716 -0.62516 -0.78423 18 2PX 0.00755 0.02043 -0.03271 -0.01965 19 2PY -0.10580 -0.05124 0.05204 0.22825 20 2PZ -0.02591 -0.07297 -0.00097 0.01145 21 3S 2.37148 0.96127 -0.38155 -6.16088 22 3PX -0.10750 -0.20781 -0.38030 0.10565 23 3PY 0.26674 0.35665 -0.20169 -2.25742 24 3PZ -0.05209 0.25053 -0.03212 -0.03785 25 4XX -1.26516 -0.10529 0.34903 1.20985 26 4YY -1.26246 -0.22136 0.27883 1.23853 27 4ZZ -1.34923 -0.30788 0.38724 1.32437 28 4XY -0.04145 0.05501 -0.06722 0.05593 29 4XZ 0.12089 -0.01628 -0.00949 -0.07639 30 4YZ -0.02824 -0.09978 0.01677 0.01378 31 3 C 1S -0.33347 0.06516 -0.04905 -0.41315 32 2S 1.70271 -0.14761 0.62585 0.78383 33 2PX 0.00752 -0.02039 0.03284 0.01941 34 2PY 0.10582 -0.05128 0.05211 0.22819 35 2PZ -0.02575 0.07296 0.00110 -0.01150 36 3S 2.37288 -0.96177 0.38261 6.16129 37 3PX -0.10769 0.20767 0.38052 -0.10528 38 3PY -0.26692 0.35673 -0.20141 -2.25740 39 3PZ -0.05220 -0.25017 0.03184 0.03738 40 4XX -1.26600 0.10556 -0.34966 -1.20955 41 4YY -1.26321 0.22171 -0.27949 -1.23844 42 4ZZ -1.34980 0.30823 -0.38794 -1.32409 43 4XY 0.04144 0.05502 -0.06721 0.05596 44 4XZ 0.12079 0.01631 0.00953 0.07645 45 4YZ 0.02823 -0.09986 0.01688 0.01376 46 4 C 1S 0.04496 -0.23281 0.16734 0.03545 47 2S -0.21416 1.08729 -0.64843 -0.25835 48 2PX 0.03202 -0.02474 0.03060 0.01635 49 2PY 0.08095 0.09148 -0.05861 0.03648 50 2PZ -0.11593 0.11595 -0.09927 -0.01935 51 3S -0.79077 2.57753 -1.99782 -2.87370 52 3PX -0.03904 0.20438 -0.12125 -0.58908 53 3PY -0.11828 -0.48346 0.67761 0.17367 54 3PZ 0.22657 -0.77435 0.47949 1.30553 55 4XX 0.19114 -0.84644 0.57025 0.14450 56 4YY 0.18370 -1.02929 0.72985 0.23509 57 4ZZ 0.27534 -0.86299 0.59072 0.25113 58 4XY 0.04360 -0.04235 -0.01795 0.05657 59 4XZ -0.04589 0.02248 -0.05115 -0.02838 60 4YZ -0.13464 0.07398 -0.08292 -0.13286 61 5 H 1S 0.02847 -0.06662 0.05763 0.00885 62 2S 0.04041 -0.00564 0.01127 0.20355 63 6 H 1S 0.02858 0.06670 -0.05766 -0.00875 64 2S 0.04016 0.00549 -0.01116 -0.20348 65 7 C 1S 0.05599 0.05675 0.34492 -0.18654 66 2S -0.03553 -0.25775 -1.30551 -0.03810 67 2PX -0.01867 0.02506 0.01399 -0.04220 68 2PY 0.01712 0.01913 0.14029 -0.03372 69 2PZ 0.00814 -0.03028 0.13191 -0.03935 70 3S -0.64932 -0.53087 -4.33686 5.01807 71 3PX -0.01627 -0.40017 0.28496 -0.44232 72 3PY 0.09163 0.17813 -1.15212 1.07675 73 3PZ -0.23092 0.24665 -1.00356 1.78280 74 4XX 0.10898 0.19449 1.20300 -0.34092 75 4YY 0.13085 0.26271 1.42554 -0.53652 76 4ZZ 0.14557 0.21292 1.18762 -0.43856 77 4XY 0.02045 0.01023 0.00029 -0.01060 78 4XZ -0.02260 -0.02918 -0.00994 0.00114 79 4YZ 0.02187 -0.02514 -0.05404 0.02110 80 8 H 1S 0.00781 0.07373 -0.07179 -0.02064 81 2S 0.02788 0.28778 0.00726 0.23659 82 9 C 1S 0.05608 -0.05670 -0.34505 0.18658 83 2S -0.03609 0.25744 1.30581 0.03809 84 2PX -0.01889 -0.02500 -0.01400 0.04203 85 2PY -0.01716 0.01913 0.14027 -0.03379 86 2PZ 0.00812 0.03039 -0.13179 0.03929 87 3S -0.64830 0.53058 4.33835 -5.01933 88 3PX -0.01770 0.40026 -0.28511 0.44241 89 3PY -0.09204 0.17815 -1.15213 1.07758 90 3PZ -0.23011 -0.24690 1.00259 -1.78219 91 4XX 0.10936 -0.19423 -1.20336 0.34078 92 4YY 0.13123 -0.26250 -1.42585 0.53653 93 4ZZ 0.14587 -0.21272 -1.18810 0.43880 94 4XY -0.02041 0.01014 0.00031 -0.01062 95 4XZ -0.02271 0.02917 0.00997 -0.00118 96 4YZ -0.02184 -0.02523 -0.05421 0.02109 97 10 H 1S 0.00785 -0.07378 0.07172 0.02051 98 2S 0.02829 -0.28770 -0.00788 -0.23630 99 11 H 1S 0.05081 -0.02215 0.05004 0.04490 100 2S -0.31817 -0.00764 0.04155 0.10867 101 12 H 1S 0.05081 0.02218 -0.05007 -0.04487 102 2S -0.31803 0.00773 -0.04189 -0.10878 103 13 C 1S 0.13453 0.29225 0.07282 0.16685 104 2S -0.69657 -1.32821 -0.32170 -0.39446 105 2PX -0.05667 -0.06279 -0.02936 0.03564 106 2PY 0.02669 -0.05486 -0.00931 0.00899 107 2PZ 0.04829 0.03649 -0.00588 -0.00208 108 3S -1.09609 -2.33119 -0.88998 -4.16265 109 3PX 0.18073 0.12560 0.20868 0.77387 110 3PY -0.08652 0.34546 0.04824 0.67736 111 3PZ -0.12291 -0.01516 0.03902 -0.74716 112 4XX 0.57842 1.02512 0.25445 0.51848 113 4YY 0.46564 1.19618 0.31825 0.57690 114 4ZZ 0.56408 1.02475 0.25530 0.51212 115 4XY -0.09378 -0.01366 -0.04328 -0.10691 116 4XZ -0.08282 0.00973 -0.03196 -0.06948 117 4YZ 0.06911 0.02762 -0.00774 0.08627 118 14 H 1S -0.01080 0.01438 0.02552 0.11452 119 2S 0.14895 0.30735 0.16033 0.07358 120 15 H 1S -0.00073 -0.00510 0.01187 0.14804 121 2S 0.12992 0.27636 -0.02207 0.17385 122 16 C 1S 0.13467 -0.29222 -0.07275 -0.16684 123 2S -0.69721 1.32815 0.32149 0.39444 124 2PX -0.05671 0.06278 0.02933 -0.03567 125 2PY -0.02667 -0.05481 -0.00932 0.00900 126 2PZ 0.04825 -0.03647 0.00587 0.00206 127 3S -1.09699 2.33122 0.88913 4.16278 128 3PX 0.18098 -0.12568 -0.20845 -0.77388 129 3PY 0.08640 0.34531 0.04837 0.67678 130 3PZ -0.12260 0.01507 -0.03882 0.74747 131 4XX 0.57882 -1.02502 -0.25424 -0.51837 132 4YY 0.46633 -1.19610 -0.31807 -0.57699 133 4ZZ 0.56455 -1.02465 -0.25500 -0.51204 134 4XY 0.09385 -0.01362 -0.04324 -0.10692 135 4XZ -0.08272 -0.00971 0.03186 0.06948 136 4YZ -0.06914 0.02757 -0.00779 0.08628 137 17 H 1S -0.01077 -0.01439 -0.02552 -0.11452 138 2S 0.14919 -0.30752 -0.15999 -0.07362 139 18 H 1S -0.00080 0.00509 -0.01184 -0.14808 140 2S 0.12986 -0.27632 0.02204 -0.17387 141 19 O 1S -0.00332 -0.04436 -0.08801 0.13667 142 2S -0.03213 -0.04065 -0.14841 0.37691 143 2PX -0.00785 -0.03339 -0.03476 0.04281 144 2PY 0.00019 -0.03233 -0.04625 0.05581 145 2PZ 0.02064 -0.01178 0.02241 -0.01044 146 3S 0.11584 0.38482 1.71559 -2.76882 147 3PX 0.08669 0.01955 0.21983 -0.67922 148 3PY 0.00346 0.05999 0.24104 -0.42770 149 3PZ -0.09536 0.07084 -0.02357 0.19083 150 4XX -0.00577 -0.17485 -0.33332 0.36672 151 4YY 0.02808 -0.14721 -0.29882 0.43228 152 4ZZ -0.02973 -0.16089 -0.31523 0.46964 153 4XY -0.02143 -0.01294 -0.05539 -0.04007 154 4XZ -0.01345 0.00965 0.11307 0.01226 155 4YZ 0.02239 0.02491 0.04669 -0.00899 156 20 O 1S -0.00304 0.04424 0.08809 -0.13665 157 2S -0.03156 0.04047 0.14850 -0.37686 158 2PX -0.00775 0.03335 0.03477 -0.04279 159 2PY -0.00034 -0.03228 -0.04625 0.05578 160 2PZ 0.02065 0.01176 -0.02243 0.01044 161 3S 0.11181 -0.38300 -1.71666 2.76847 162 3PX 0.08595 -0.01939 -0.21995 0.67929 163 3PY -0.00273 0.05975 0.24104 -0.42748 164 3PZ -0.09509 -0.07071 0.02369 -0.19091 165 4XX -0.00499 0.17447 0.33359 -0.36661 166 4YY 0.02903 0.14676 0.29905 -0.43221 167 4ZZ -0.02875 0.16047 0.31546 -0.46958 168 4XY 0.02156 -0.01299 -0.05535 -0.04010 169 4XZ -0.01331 -0.00959 -0.11311 -0.01230 170 4YZ -0.02241 0.02490 0.04673 -0.00905 171 21 C 1S -0.08482 0.00010 -0.00005 0.00000 172 2S 0.32014 -0.00043 0.00022 -0.00003 173 2PX -0.05503 0.00003 -0.00001 -0.00003 174 2PY 0.00004 0.02585 0.04119 -0.07665 175 2PZ -0.00050 0.00000 0.00003 -0.00006 176 3S 0.63995 -0.00092 0.00051 0.00009 177 3PX 0.26725 -0.00026 0.00005 0.00023 178 3PY 0.00012 0.07789 0.16555 -0.06318 179 3PZ 0.08149 0.00008 -0.00020 0.00021 180 4XX -0.29197 0.00036 -0.00021 0.00003 181 4YY -0.30367 0.00038 -0.00020 -0.00001 182 4ZZ -0.29305 0.00035 -0.00017 -0.00001 183 4XY 0.00000 0.01236 0.00319 -0.01278 184 4XZ -0.01348 0.00001 -0.00002 0.00001 185 4YZ 0.00003 0.01804 0.00544 -0.02455 186 22 H 1S 0.03746 -0.00001 -0.00001 0.00002 187 2S 0.01343 0.00006 -0.00011 0.00015 188 23 H 1S -0.03736 0.00005 -0.00001 -0.00003 189 2S -0.16221 0.00011 0.00008 -0.00016 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.06159 0.32502 3 2PX -0.00049 0.00181 0.36339 4 2PY 0.00058 0.00024 -0.00152 0.41334 5 2PZ -0.00129 -0.00659 -0.02987 -0.00094 0.39763 6 3S -0.16161 0.24436 -0.00229 0.01209 0.04595 7 3PX 0.00325 -0.00818 0.22327 -0.00818 0.04473 8 3PY 0.00171 -0.01286 -0.02254 0.13590 0.00027 9 3PZ -0.00709 0.02651 0.04744 -0.01024 0.12397 10 4XX -0.01249 -0.01250 0.00082 -0.00324 0.00346 11 4YY -0.01692 -0.00306 0.00074 0.01254 0.00404 12 4ZZ -0.01742 -0.00227 -0.00578 -0.01285 -0.00212 13 4XY -0.00128 0.00234 -0.00055 -0.00144 0.00882 14 4XZ 0.00374 -0.00798 -0.00169 0.00794 -0.00536 15 4YZ 0.00184 -0.00294 0.00999 0.00056 -0.01344 16 2 C 1S 0.01799 -0.03645 -0.01667 0.03640 0.07117 17 2S -0.03364 0.06377 0.03508 -0.07683 -0.14284 18 2PX 0.01868 -0.04192 0.13629 0.02541 0.13708 19 2PY -0.03758 0.07470 0.00579 -0.04818 -0.14638 20 2PZ -0.06770 0.14079 0.17351 -0.15364 -0.16938 21 3S -0.01034 0.03865 0.01041 -0.05251 -0.16316 22 3PX 0.00026 -0.00332 0.10267 0.00917 0.06067 23 3PY -0.01004 0.02694 -0.01647 -0.00376 -0.06380 24 3PZ -0.01403 0.03783 0.09181 -0.06931 -0.04826 25 4XX 0.00248 -0.00537 -0.00891 0.00234 0.00595 26 4YY 0.00155 -0.00327 -0.00029 0.01207 0.00178 27 4ZZ -0.00420 0.00722 0.00639 -0.00851 0.00443 28 4XY 0.00156 -0.00308 0.00407 -0.00040 0.00527 29 4XZ 0.00213 -0.00392 0.01035 0.00294 0.00377 30 4YZ -0.00421 0.00840 0.00519 0.00338 -0.00905 31 3 C 1S -0.00342 0.00815 0.00516 0.01256 -0.00252 32 2S 0.00802 -0.01988 -0.01443 -0.03329 0.00779 33 2PX -0.00172 0.00479 -0.02582 0.00432 -0.01379 34 2PY -0.01132 0.02669 0.00555 0.03315 -0.00495 35 2PZ 0.00913 -0.02981 -0.02076 -0.03492 0.01227 36 3S 0.00717 -0.01962 -0.02335 -0.02829 0.04655 37 3PX -0.00302 0.00420 -0.02813 0.01660 -0.01666 38 3PY -0.00322 0.00945 0.01004 -0.00438 -0.00294 39 3PZ 0.00560 -0.01569 -0.03669 -0.02510 0.01451 40 4XX 0.00026 -0.00046 -0.00142 -0.00176 -0.00015 41 4YY -0.00184 0.00422 0.00003 0.00966 -0.00141 42 4ZZ 0.00091 -0.00201 0.00384 -0.00314 0.00244 43 4XY -0.00023 0.00059 -0.00218 0.00170 -0.00157 44 4XZ -0.00041 0.00073 0.00834 0.00070 0.00444 45 4YZ 0.00132 -0.00237 -0.00040 -0.00740 0.00052 46 4 C 1S 0.01692 -0.03233 -0.00399 -0.07797 -0.00212 47 2S -0.03233 0.05431 0.00265 0.15975 0.00890 48 2PX -0.00401 0.00269 0.17636 0.00353 0.08039 49 2PY 0.07797 -0.15975 -0.00340 -0.31175 -0.00711 50 2PZ -0.00210 0.00886 0.08038 0.00704 0.05051 51 3S -0.00529 0.03379 0.05242 0.13021 -0.01849 52 3PX -0.00217 0.00460 0.12755 -0.00995 0.05020 53 3PY 0.01333 -0.04230 -0.00835 -0.09269 -0.00245 54 3PZ 0.00198 -0.01029 0.03828 0.01933 0.05852 55 4XX 0.00236 -0.00503 -0.00159 -0.00702 0.00056 56 4YY -0.00668 0.01180 -0.00004 0.00554 -0.00112 57 4ZZ 0.00304 -0.00672 0.00028 -0.01087 -0.00005 58 4XY -0.00007 0.00010 -0.01358 0.00044 0.00026 59 4XZ -0.00048 0.00127 0.00059 0.00228 0.00061 60 4YZ 0.00018 0.00045 0.00002 0.00157 -0.01298 61 5 H 1S -0.06072 0.11399 -0.11464 -0.13282 0.19838 62 2S -0.01370 0.02632 -0.10650 -0.11783 0.18447 63 6 H 1S 0.01244 -0.02532 0.00578 -0.04280 -0.02160 64 2S 0.01478 -0.02491 0.02261 -0.08389 -0.04712 65 7 C 1S -0.00166 0.00115 -0.00416 0.00083 -0.00392 66 2S 0.00180 -0.00601 0.01242 0.00014 0.01720 67 2PX 0.00484 -0.01380 0.01314 -0.00386 0.02141 68 2PY -0.00044 0.00088 -0.00842 0.00409 -0.00209 69 2PZ 0.00667 -0.02032 -0.00036 0.00083 0.02029 70 3S 0.00493 0.00654 0.02664 -0.01259 -0.00773 71 3PX 0.00486 -0.01779 0.01825 -0.00411 0.04000 72 3PY -0.00262 0.01393 0.00439 -0.00270 -0.02380 73 3PZ 0.00710 -0.00705 0.01505 -0.00148 0.00367 74 4XX 0.00003 -0.00027 -0.00261 0.00023 0.00025 75 4YY -0.00020 -0.00036 0.00225 0.00039 0.00211 76 4ZZ -0.00108 0.00087 -0.00294 -0.00001 -0.00330 77 4XY 0.00006 0.00017 0.00513 -0.00104 0.00184 78 4XZ -0.00025 0.00052 -0.00626 0.00017 -0.00395 79 4YZ -0.00004 0.00038 0.00560 -0.00101 0.00269 80 8 H 1S -0.00133 0.00450 0.02320 -0.00430 0.00549 81 2S -0.00289 0.01155 0.03417 -0.00318 -0.00532 82 9 C 1S -0.00108 0.00301 -0.01072 0.00246 -0.00777 83 2S 0.00162 -0.00287 0.02646 -0.00472 0.01446 84 2PX 0.00376 -0.00775 0.07703 -0.01630 0.04681 85 2PY -0.00055 0.00090 0.00722 -0.00547 -0.00144 86 2PZ 0.00435 -0.00757 0.08482 -0.01599 0.04880 87 3S 0.00590 -0.02381 0.03585 -0.00772 0.05508 88 3PX 0.00211 -0.00064 0.07318 -0.02077 0.03158 89 3PY -0.00130 0.00889 0.03411 -0.00978 -0.00177 90 3PZ 0.00272 -0.00976 0.05439 -0.00598 0.04586 91 4XX 0.00004 0.00004 0.00224 -0.00072 0.00086 92 4YY -0.00011 0.00012 0.00038 0.00064 0.00070 93 4ZZ -0.00034 0.00064 -0.00370 0.00032 -0.00267 94 4XY -0.00023 0.00065 -0.00020 0.00009 -0.00080 95 4XZ 0.00011 0.00006 -0.00009 -0.00045 -0.00056 96 4YZ -0.00014 0.00084 0.00035 -0.00013 -0.00087 97 10 H 1S -0.00059 -0.00037 -0.01575 0.00209 -0.00771 98 2S -0.00095 -0.00234 -0.04510 0.01331 -0.01193 99 11 H 1S -0.00846 0.01861 0.00225 0.03517 -0.00159 100 2S -0.01192 0.02565 -0.00239 0.06907 -0.01110 101 12 H 1S 0.01176 -0.02412 -0.00319 0.03566 0.02587 102 2S 0.01270 -0.02431 0.00514 0.07156 0.04317 103 13 C 1S -0.00255 0.00488 0.00700 0.00338 -0.00234 104 2S 0.00450 -0.00822 -0.01811 -0.00651 0.00174 105 2PX -0.00593 0.00884 0.02339 0.01768 0.00416 106 2PY -0.00383 0.00886 -0.00960 -0.01109 -0.02805 107 2PZ 0.00447 -0.00849 -0.02133 -0.01545 -0.00446 108 3S 0.01238 -0.02379 -0.03193 -0.02459 0.01169 109 3PX -0.00426 0.00666 0.00827 0.02101 0.00363 110 3PY -0.00323 0.00794 -0.02327 -0.00675 -0.02893 111 3PZ 0.00227 -0.00421 -0.00671 -0.00989 -0.00123 112 4XX 0.00011 -0.00014 0.00125 -0.00142 0.00014 113 4YY -0.00015 0.00032 -0.00210 0.00189 -0.00001 114 4ZZ -0.00016 0.00008 0.00036 -0.00085 -0.00041 115 4XY 0.00017 -0.00068 0.00066 -0.00031 0.00102 116 4XZ -0.00032 0.00060 0.00105 0.00122 0.00071 117 4YZ -0.00015 0.00067 0.00010 -0.00100 -0.00102 118 14 H 1S -0.00060 0.00042 -0.00059 0.00279 -0.00086 119 2S -0.00113 0.00020 0.00571 0.00475 0.00528 120 15 H 1S -0.00102 0.00114 0.00865 -0.00113 0.00058 121 2S -0.00141 0.00203 0.03324 -0.00637 0.01035 122 16 C 1S -0.00305 0.00575 0.00984 -0.00203 -0.00884 123 2S 0.00636 -0.01554 -0.02419 0.00660 0.02326 124 2PX -0.00777 0.02085 -0.00551 -0.00339 -0.04205 125 2PY -0.00155 0.00402 0.00749 0.00339 -0.00451 126 2PZ 0.01197 -0.03064 -0.02622 0.01196 0.03203 127 3S 0.00750 -0.01401 -0.07516 -0.00800 0.02504 128 3PX -0.00543 0.01340 -0.00469 0.01098 -0.04154 129 3PY -0.00353 0.00823 0.02124 0.00360 -0.01211 130 3PZ 0.00712 -0.01495 -0.00469 0.00309 0.02263 131 4XX 0.00035 -0.00104 -0.00702 0.00037 -0.00253 132 4YY 0.00060 -0.00149 -0.00107 0.00165 0.00324 133 4ZZ -0.00191 0.00375 0.00889 -0.00371 -0.00403 134 4XY 0.00038 -0.00100 0.00092 0.00163 0.00299 135 4XZ 0.00061 -0.00129 -0.00322 0.00165 0.00343 136 4YZ -0.00035 0.00111 -0.00105 -0.00042 -0.00226 137 17 H 1S -0.00783 0.01867 0.02628 -0.01467 -0.01846 138 2S -0.01119 0.02695 0.07037 -0.02196 -0.02825 139 18 H 1S 0.00180 -0.00304 -0.03515 0.00228 -0.01181 140 2S 0.00193 -0.00331 -0.02808 -0.00225 -0.00880 141 19 O 1S -0.00040 0.00200 -0.00489 -0.00056 -0.00286 142 2S 0.00128 -0.00313 0.01313 0.00158 0.00446 143 2PX 0.00145 -0.01407 0.02666 0.00201 0.01632 144 2PY 0.00064 0.00136 0.00379 -0.00520 0.00396 145 2PZ -0.00076 -0.01552 0.01282 0.00611 0.00090 146 3S -0.00104 -0.01030 0.02305 0.00010 0.02533 147 3PX 0.00039 -0.01018 0.01760 0.00162 0.01471 148 3PY 0.00000 -0.00125 0.01020 -0.00464 0.01006 149 3PZ -0.00082 -0.00898 0.00595 0.00456 -0.00416 150 4XX 0.00012 -0.00036 -0.00019 0.00038 0.00001 151 4YY -0.00014 0.00039 0.00185 -0.00006 0.00012 152 4ZZ -0.00027 0.00128 -0.00068 -0.00004 -0.00170 153 4XY 0.00006 -0.00070 0.00058 0.00022 0.00102 154 4XZ -0.00015 0.00023 -0.00269 0.00003 -0.00095 155 4YZ 0.00001 -0.00071 0.00168 0.00013 0.00027 156 20 O 1S 0.00034 -0.00021 -0.00091 0.00027 -0.00033 157 2S 0.00025 -0.00066 0.00068 0.00111 0.00168 158 2PX -0.00113 0.00233 -0.02197 0.00000 -0.01266 159 2PY -0.00055 0.00149 -0.00691 0.00366 -0.00151 160 2PZ -0.00240 0.00417 -0.03225 0.00286 -0.01571 161 3S -0.00485 0.00594 0.01292 -0.00738 -0.00360 162 3PX -0.00171 0.00402 -0.02120 -0.00010 -0.01616 163 3PY 0.00120 -0.00028 -0.01451 0.00541 -0.00370 164 3PZ -0.00280 0.00377 -0.03609 0.00411 -0.01663 165 4XX 0.00056 -0.00029 0.00166 0.00010 0.00124 166 4YY 0.00027 -0.00029 0.00077 0.00043 0.00086 167 4ZZ 0.00046 -0.00017 -0.00328 0.00100 -0.00151 168 4XY 0.00007 -0.00010 0.00054 0.00006 0.00052 169 4XZ 0.00002 0.00004 -0.00066 0.00003 -0.00027 170 4YZ 0.00015 0.00002 0.00029 -0.00002 0.00001 171 21 C 1S -0.00072 0.00109 -0.00529 0.00079 -0.00101 172 2S 0.00082 -0.00268 0.01525 -0.00269 0.00301 173 2PX 0.00078 -0.00178 0.00746 -0.00258 -0.00085 174 2PY 0.00006 -0.00006 0.00210 0.00006 0.00269 175 2PZ 0.00245 -0.00481 0.01833 0.00051 0.00021 176 3S 0.00366 -0.00335 0.02864 0.00113 0.00505 177 3PX 0.00268 -0.00128 -0.01956 0.00337 -0.00694 178 3PY 0.00043 -0.00053 0.00580 -0.00006 -0.00040 179 3PZ 0.00078 -0.00293 0.02266 0.00256 0.00026 180 4XX -0.00053 0.00014 -0.00228 0.00049 -0.00053 181 4YY -0.00012 0.00013 -0.00077 0.00021 -0.00049 182 4ZZ 0.00020 0.00017 0.00155 -0.00044 0.00020 183 4XY 0.00003 0.00031 -0.00151 0.00008 -0.00085 184 4XZ -0.00029 0.00019 -0.00150 0.00022 -0.00060 185 4YZ 0.00003 0.00053 -0.00179 -0.00002 -0.00096 186 22 H 1S -0.00099 0.00045 -0.00893 0.00193 -0.00135 187 2S -0.00075 0.00026 -0.03011 0.00612 -0.01030 188 23 H 1S 0.00160 -0.00231 0.01192 -0.00234 0.00199 189 2S 0.00222 -0.00037 -0.02026 -0.00634 0.00004 6 7 8 9 10 6 3S 0.24259 7 3PX 0.00216 0.15160 8 3PY 0.00678 -0.01688 0.05596 9 3PZ 0.02021 0.04903 -0.01027 0.06050 10 4XX -0.00820 0.00108 -0.00054 0.00025 0.00073 11 4YY -0.00263 0.00106 0.00293 0.00081 0.00010 12 4ZZ -0.00056 -0.00318 -0.00274 -0.00107 0.00023 13 4XY 0.00482 0.00137 0.00037 0.00252 -0.00014 14 4XZ -0.00661 -0.00143 0.00264 -0.00247 0.00008 15 4YZ -0.00580 0.00390 -0.00027 -0.00193 -0.00002 16 2 C 1S 0.01277 0.00591 0.00758 0.00345 0.00163 17 2S 0.01322 -0.00207 -0.01633 -0.02951 -0.00326 18 2PX -0.01370 0.09328 0.00714 0.04968 0.00644 19 2PY 0.08600 -0.01787 0.00802 -0.04734 -0.00212 20 2PZ 0.06538 0.07455 -0.08461 -0.01064 -0.00394 21 3S -0.02931 -0.01833 -0.00736 -0.02740 -0.00337 22 3PX -0.00062 0.06814 -0.00810 0.03052 0.00278 23 3PY 0.01340 -0.01905 0.00368 -0.01548 -0.00138 24 3PZ 0.00582 0.04184 -0.04057 0.00379 0.00018 25 4XX -0.00138 -0.00479 0.00224 -0.00014 0.00028 26 4YY -0.00533 -0.00010 0.00298 0.00080 -0.00007 27 4ZZ 0.00809 0.00511 -0.00382 0.00264 -0.00011 28 4XY -0.00240 0.00298 0.00025 0.00203 0.00022 29 4XZ -0.00251 0.00777 0.00015 0.00296 0.00008 30 4YZ 0.00507 0.00133 -0.00007 -0.00155 -0.00039 31 3 C 1S -0.00416 -0.00124 0.00434 0.00896 -0.00016 32 2S -0.01473 -0.00649 -0.01404 -0.00691 0.00034 33 2PX -0.00448 -0.03468 0.00946 -0.00892 -0.00095 34 2PY 0.08297 -0.00043 0.04722 0.00379 -0.00029 35 2PZ 0.03880 -0.00001 0.01130 -0.04334 -0.00112 36 3S -0.00584 0.00009 -0.01312 0.00602 0.00077 37 3PX 0.01257 -0.02682 0.01740 -0.01415 -0.00137 38 3PY 0.02468 0.00115 0.00855 0.00183 -0.00004 39 3PZ 0.02134 -0.01872 0.00882 -0.02249 -0.00031 40 4XX -0.00229 -0.00075 -0.00197 0.00046 0.00012 41 4YY 0.00631 -0.00054 0.00491 0.00001 -0.00018 42 4ZZ -0.00209 0.00303 -0.00129 0.00089 0.00000 43 4XY 0.00061 -0.00110 0.00023 -0.00111 -0.00007 44 4XZ 0.00269 0.00654 0.00044 0.00323 -0.00005 45 4YZ -0.00460 -0.00034 -0.00278 0.00180 0.00020 46 4 C 1S -0.00529 -0.00217 -0.01333 0.00197 0.00236 47 2S 0.03378 0.00460 0.04230 -0.01027 -0.00503 48 2PX 0.05246 0.12756 0.00840 0.03830 -0.00160 49 2PY -0.13016 0.01001 -0.09268 -0.01937 0.00702 50 2PZ -0.01854 0.05020 0.00243 0.05851 0.00057 51 3S -0.00852 0.02713 0.01997 -0.00118 -0.00380 52 3PX 0.02714 0.09097 0.00033 0.03522 -0.00110 53 3PY -0.01996 -0.00031 -0.01910 -0.01040 0.00168 54 3PZ -0.00120 0.03522 0.01040 0.02964 0.00011 55 4XX -0.00381 -0.00109 -0.00168 0.00011 0.00030 56 4YY 0.01117 -0.00074 0.00257 0.00073 -0.00042 57 4ZZ -0.00814 0.00085 -0.00467 0.00049 0.00033 58 4XY 0.00187 -0.00851 0.00160 -0.00276 -0.00008 59 4XZ 0.00257 0.00081 0.00085 0.00068 0.00001 60 4YZ -0.00441 -0.00244 -0.00017 -0.00293 -0.00011 61 5 H 1S 0.11578 -0.04011 -0.03898 0.05655 -0.00180 62 2S 0.05406 -0.03438 -0.02733 0.04067 0.00104 63 6 H 1S -0.06095 -0.00055 -0.02087 0.00388 0.00092 64 2S -0.06667 0.00457 -0.03651 0.00401 0.00158 65 7 C 1S 0.00368 -0.00601 0.00447 -0.00516 -0.00066 66 2S -0.00313 0.01416 -0.00324 0.01224 0.00061 67 2PX 0.01193 0.02800 0.00274 0.01200 -0.00165 68 2PY -0.00997 -0.01609 0.00837 -0.00317 -0.00002 69 2PZ -0.00182 0.01598 0.01338 0.01785 -0.00129 70 3S 0.00824 0.02423 -0.00303 0.01343 -0.00039 71 3PX 0.00967 0.02835 0.00391 0.01600 -0.00034 72 3PY 0.00630 -0.00536 -0.00100 -0.00731 -0.00002 73 3PZ 0.00081 0.01969 0.00405 0.01213 -0.00117 74 4XX -0.00236 -0.00087 0.00058 0.00140 -0.00008 75 4YY -0.00038 0.00145 -0.00027 0.00071 0.00003 76 4ZZ 0.00304 -0.00288 0.00024 -0.00318 0.00001 77 4XY -0.00173 0.00372 -0.00115 0.00274 0.00002 78 4XZ -0.00070 -0.00417 0.00096 -0.00185 -0.00020 79 4YZ -0.00045 0.00507 -0.00192 0.00278 0.00003 80 8 H 1S 0.00825 0.01880 -0.01309 0.00263 0.00069 81 2S 0.00973 0.02116 -0.01615 -0.00037 0.00070 82 9 C 1S -0.00068 -0.00774 -0.00063 -0.00504 -0.00006 83 2S -0.00073 0.01824 -0.00174 0.00988 0.00021 84 2PX -0.02259 0.06755 -0.02083 0.04928 -0.00010 85 2PY 0.01515 0.01241 -0.00247 0.00030 -0.00040 86 2PZ -0.02334 0.07814 -0.02589 0.04847 0.00031 87 3S -0.02226 0.03460 -0.00908 0.02589 0.00075 88 3PX -0.01467 0.05818 -0.01995 0.03716 -0.00007 89 3PY 0.00898 0.02674 -0.00697 0.01057 -0.00014 90 3PZ -0.01215 0.05306 -0.01331 0.03469 0.00036 91 4XX -0.00077 0.00221 -0.00093 0.00121 0.00002 92 4YY 0.00033 0.00014 0.00067 0.00057 0.00000 93 4ZZ 0.00090 -0.00317 0.00010 -0.00225 -0.00002 94 4XY -0.00060 -0.00114 -0.00032 -0.00014 0.00009 95 4XZ -0.00226 0.00002 -0.00093 0.00079 0.00003 96 4YZ -0.00037 -0.00041 -0.00087 -0.00062 0.00009 97 10 H 1S 0.01334 -0.01327 0.00866 -0.00929 -0.00039 98 2S 0.01741 -0.03325 0.01742 -0.01866 -0.00061 99 11 H 1S 0.05301 -0.00004 0.03213 0.00200 -0.00044 100 2S 0.05812 -0.00485 0.04573 -0.00257 -0.00116 101 12 H 1S -0.05310 0.00106 0.00118 0.01394 -0.00060 102 2S -0.04919 0.00730 0.00800 0.01956 -0.00026 103 13 C 1S 0.01248 0.00587 0.00317 -0.00123 -0.00038 104 2S -0.02236 -0.01418 -0.00523 0.00108 0.00064 105 2PX 0.06963 0.03361 0.01421 -0.01597 -0.00049 106 2PY 0.01788 -0.01177 -0.00791 -0.01683 0.00010 107 2PZ -0.03532 -0.01573 -0.02163 -0.00136 0.00080 108 3S -0.05642 -0.02648 -0.02062 0.00192 0.00192 109 3PX 0.03815 0.01490 0.01106 -0.00910 -0.00037 110 3PY 0.01494 -0.02084 0.00081 -0.01718 0.00003 111 3PZ -0.01627 -0.00658 -0.01149 -0.00086 0.00042 112 4XX -0.00087 0.00170 -0.00214 0.00058 0.00006 113 4YY 0.00088 -0.00174 0.00177 -0.00001 0.00000 114 4ZZ 0.00216 -0.00007 0.00069 -0.00135 -0.00008 115 4XY 0.00154 0.00141 0.00023 -0.00084 0.00004 116 4XZ 0.00247 0.00137 0.00079 0.00025 0.00001 117 4YZ 0.00070 0.00015 -0.00128 -0.00051 -0.00007 118 14 H 1S 0.01454 -0.00265 0.01179 -0.00440 -0.00018 119 2S 0.02243 0.00203 0.01605 -0.00482 -0.00045 120 15 H 1S 0.02436 0.01614 -0.00458 -0.00855 0.00035 121 2S 0.02283 0.03610 -0.00884 0.00294 0.00026 122 16 C 1S 0.00498 0.00819 -0.00493 -0.00282 -0.00098 123 2S -0.00999 -0.01796 0.00984 0.00389 0.00167 124 2PX -0.01023 -0.01468 -0.01903 0.00187 -0.00169 125 2PY -0.01175 0.00637 0.00541 0.00909 -0.00110 126 2PZ -0.03446 -0.02451 0.03375 0.01131 0.00327 127 3S 0.01482 -0.05348 0.01983 -0.01200 0.00211 128 3PX -0.00858 -0.01248 -0.00465 -0.00425 -0.00127 129 3PY 0.00718 0.01459 0.00666 0.00407 -0.00098 130 3PZ -0.00785 -0.00631 0.01510 0.00470 0.00182 131 4XX -0.00105 -0.00469 0.00162 -0.00118 -0.00005 132 4YY -0.00246 -0.00025 0.00015 0.00103 0.00005 133 4ZZ 0.00364 0.00504 -0.00307 -0.00061 -0.00008 134 4XY 0.00146 0.00170 0.00118 0.00004 0.00004 135 4XZ -0.00118 -0.00144 -0.00020 0.00109 0.00001 136 4YZ 0.00088 -0.00046 -0.00139 -0.00100 -0.00012 137 17 H 1S 0.02424 0.01830 -0.02399 -0.00800 -0.00105 138 2S 0.02856 0.04465 -0.03127 -0.00483 -0.00112 139 18 H 1S -0.01727 -0.03147 0.00172 0.00128 0.00027 140 2S -0.01790 -0.02120 -0.00007 0.00601 -0.00046 141 19 O 1S 0.00488 -0.00064 -0.00020 -0.00270 -0.00013 142 2S -0.01363 0.00343 -0.00080 0.00771 0.00053 143 2PX 0.02694 0.01019 0.00305 -0.01109 0.00269 144 2PY 0.00626 0.01010 -0.00193 0.00945 0.00040 145 2PZ 0.05885 -0.00544 0.01074 -0.04169 0.00202 146 3S -0.01444 0.00853 -0.00021 0.00972 0.00095 147 3PX 0.02285 0.00576 0.00220 -0.01066 0.00203 148 3PY 0.00359 0.01270 -0.00190 0.00950 0.00038 149 3PZ 0.03954 -0.00880 0.00651 -0.03162 0.00158 150 4XX 0.00096 0.00025 0.00032 -0.00011 -0.00003 151 4YY 0.00036 0.00165 -0.00017 0.00097 0.00001 152 4ZZ -0.00041 -0.00065 -0.00041 -0.00026 -0.00001 153 4XY 0.00093 0.00017 0.00034 -0.00028 0.00013 154 4XZ 0.00099 -0.00182 0.00046 -0.00109 -0.00007 155 4YZ 0.00221 0.00089 0.00028 -0.00113 0.00008 156 20 O 1S -0.00424 -0.00108 -0.00031 0.00230 0.00013 157 2S 0.01273 0.00207 0.00219 -0.00609 -0.00050 158 2PX 0.00868 -0.01949 0.00154 -0.01629 0.00013 159 2PY -0.00447 -0.00551 0.00350 0.00193 -0.00004 160 2PZ -0.00473 -0.03474 -0.00100 -0.01226 -0.00022 161 3S 0.01454 0.00492 -0.00039 -0.00580 -0.00068 162 3PX 0.00546 -0.02063 0.00183 -0.01438 -0.00007 163 3PY -0.00484 -0.01014 0.00349 -0.00115 -0.00005 164 3PZ 0.00075 -0.03508 0.00226 -0.01580 -0.00020 165 4XX -0.00024 0.00164 -0.00050 0.00095 -0.00001 166 4YY 0.00045 0.00083 0.00011 0.00028 0.00000 167 4ZZ -0.00025 -0.00234 0.00086 -0.00118 -0.00001 168 4XY 0.00012 0.00066 0.00007 0.00049 -0.00002 169 4XZ -0.00068 -0.00037 -0.00041 0.00014 0.00001 170 4YZ 0.00011 0.00029 0.00014 -0.00003 0.00001 171 21 C 1S 0.00277 -0.00433 -0.00069 -0.00204 -0.00038 172 2S 0.00069 0.01184 -0.00023 0.00371 0.00033 173 2PX 0.00109 0.00796 -0.00117 0.00208 0.00051 174 2PY -0.00607 -0.00037 -0.00190 0.00275 -0.00012 175 2PZ -0.01424 0.01196 0.00311 0.00436 0.00119 176 3S 0.00048 0.02299 -0.00015 0.00798 0.00015 177 3PX 0.00186 -0.01383 0.00185 -0.00744 0.00028 178 3PY -0.00593 0.00266 -0.00149 0.00332 0.00009 179 3PZ 0.00157 0.01128 0.00231 -0.00136 0.00068 180 4XX 0.00201 -0.00222 0.00028 -0.00179 0.00003 181 4YY 0.00062 -0.00089 0.00002 -0.00067 -0.00006 182 4ZZ -0.00253 0.00198 -0.00022 0.00197 0.00000 183 4XY -0.00127 -0.00106 -0.00020 -0.00001 -0.00009 184 4XZ 0.00015 -0.00128 0.00017 -0.00073 -0.00001 185 4YZ -0.00150 -0.00111 -0.00004 0.00054 -0.00006 186 22 H 1S 0.00665 -0.00961 0.00132 -0.00673 -0.00012 187 2S 0.01055 -0.02843 0.00405 -0.01850 0.00017 188 23 H 1S -0.01362 0.01160 0.00063 0.00848 0.00064 189 2S -0.02223 -0.00689 -0.00108 0.00880 0.00021 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00051 0.00107 13 4XY -0.00010 0.00022 0.00080 14 4XZ 0.00031 -0.00016 -0.00004 0.00070 15 4YZ 0.00004 -0.00009 -0.00037 0.00036 0.00133 16 2 C 1S 0.00121 -0.00344 0.00174 0.00189 -0.00475 17 2S -0.00325 0.00626 -0.00344 -0.00380 0.00877 18 2PX 0.00102 -0.00537 -0.00468 -0.00862 -0.00519 19 2PY -0.01298 0.00852 0.00069 -0.00418 -0.00230 20 2PZ -0.00341 -0.00384 -0.00554 -0.00361 0.00840 21 3S -0.00263 0.00717 -0.00320 -0.00088 0.01072 22 3PX 0.00162 -0.00464 -0.00401 -0.00450 -0.00186 23 3PY -0.00408 0.00326 0.00028 -0.00020 -0.00055 24 3PZ -0.00087 -0.00351 -0.00418 -0.00251 0.00324 25 4XX -0.00018 0.00016 0.00023 0.00015 -0.00055 26 4YY 0.00092 -0.00064 -0.00014 0.00047 0.00035 27 4ZZ -0.00041 0.00009 0.00024 -0.00039 -0.00029 28 4XY 0.00008 -0.00007 0.00000 -0.00021 0.00001 29 4XZ 0.00025 -0.00026 0.00021 0.00031 0.00030 30 4YZ 0.00012 -0.00036 -0.00020 0.00003 0.00041 31 3 C 1S -0.00103 0.00004 -0.00036 0.00025 0.00202 32 2S 0.00209 -0.00018 0.00082 -0.00047 -0.00425 33 2PX -0.00249 0.00180 0.00704 0.00157 0.00516 34 2PY -0.00427 0.00074 0.00033 0.00064 0.00608 35 2PZ 0.00239 0.00265 0.00783 -0.00025 -0.00550 36 3S 0.00178 0.00033 0.00039 -0.00106 -0.00700 37 3PX -0.00127 0.00175 0.00546 0.00189 0.00258 38 3PY -0.00121 -0.00037 0.00068 0.00029 0.00331 39 3PZ -0.00035 0.00244 0.00502 -0.00034 -0.00233 40 4XX -0.00011 0.00001 -0.00034 -0.00002 0.00012 41 4YY -0.00005 -0.00023 -0.00002 0.00011 0.00015 42 4ZZ 0.00017 0.00010 0.00028 0.00002 0.00014 43 4XY 0.00010 -0.00001 -0.00017 0.00005 -0.00020 44 4XZ -0.00011 0.00004 0.00040 0.00007 0.00012 45 4YZ -0.00035 0.00029 -0.00014 -0.00005 0.00026 46 4 C 1S -0.00668 0.00304 0.00008 -0.00048 -0.00018 47 2S 0.01180 -0.00672 -0.00011 0.00127 -0.00044 48 2PX -0.00003 0.00028 0.01358 0.00060 -0.00002 49 2PY -0.00554 0.01087 0.00045 -0.00228 0.00157 50 2PZ -0.00113 -0.00004 -0.00026 0.00061 0.01298 51 3S 0.01117 -0.00814 -0.00187 0.00257 0.00441 52 3PX -0.00074 0.00085 0.00852 0.00082 0.00244 53 3PY -0.00257 0.00468 0.00161 -0.00085 -0.00017 54 3PZ 0.00073 0.00049 0.00277 0.00068 0.00293 55 4XX -0.00042 0.00033 0.00008 0.00001 0.00011 56 4YY -0.00017 -0.00011 0.00011 -0.00015 0.00006 57 4ZZ -0.00011 0.00032 -0.00027 -0.00006 -0.00004 58 4XY -0.00011 0.00027 0.00030 0.00010 -0.00051 59 4XZ -0.00015 -0.00006 -0.00010 0.00002 -0.00022 60 4YZ -0.00006 0.00004 -0.00051 0.00022 0.00087 61 5 H 1S -0.00369 0.00494 0.00646 -0.00807 -0.01184 62 2S -0.00319 0.00544 0.00614 -0.00591 -0.01139 63 6 H 1S 0.00186 0.00082 -0.00441 0.00000 0.00763 64 2S -0.00142 0.00207 -0.00466 -0.00043 0.00811 65 7 C 1S -0.00014 -0.00095 -0.00079 -0.00040 -0.00017 66 2S -0.00023 0.00085 0.00130 0.00101 0.00015 67 2PX -0.00236 0.00518 0.00519 0.00317 0.00097 68 2PY 0.00062 -0.00172 -0.00095 -0.00036 0.00002 69 2PZ -0.00245 0.00541 0.00557 0.00468 0.00106 70 3S -0.00240 0.00309 0.00197 0.00130 0.00222 71 3PX -0.00145 0.00328 0.00442 0.00201 -0.00020 72 3PY -0.00041 -0.00110 -0.00221 -0.00109 0.00055 73 3PZ -0.00168 0.00336 0.00331 0.00287 0.00174 74 4XX -0.00002 0.00039 0.00020 0.00002 -0.00005 75 4YY 0.00011 -0.00018 -0.00003 -0.00003 0.00002 76 4ZZ -0.00006 -0.00014 -0.00015 -0.00001 -0.00002 77 4XY -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 78 4XZ -0.00009 0.00035 0.00013 0.00009 0.00003 79 4YZ 0.00001 0.00005 -0.00006 -0.00006 -0.00005 80 8 H 1S 0.00042 -0.00093 -0.00115 -0.00101 -0.00019 81 2S 0.00074 -0.00247 -0.00309 -0.00160 0.00007 82 9 C 1S -0.00009 0.00010 -0.00001 -0.00010 0.00009 83 2S 0.00011 -0.00029 0.00018 0.00010 0.00039 84 2PX -0.00019 0.00115 0.00040 0.00098 -0.00013 85 2PY -0.00065 0.00164 0.00093 0.00008 0.00005 86 2PZ -0.00022 0.00114 -0.00042 0.00096 -0.00009 87 3S 0.00167 -0.00072 0.00095 0.00082 -0.00123 88 3PX -0.00038 0.00053 0.00036 0.00030 0.00114 89 3PY -0.00091 0.00069 -0.00045 -0.00034 0.00103 90 3PZ 0.00019 0.00076 0.00053 0.00073 -0.00091 91 4XX 0.00001 0.00007 -0.00013 -0.00005 -0.00002 92 4YY -0.00002 0.00000 0.00010 0.00004 0.00007 93 4ZZ 0.00001 -0.00008 -0.00011 -0.00007 -0.00007 94 4XY 0.00010 -0.00027 -0.00032 -0.00015 -0.00003 95 4XZ 0.00008 -0.00007 -0.00032 -0.00004 -0.00014 96 4YZ 0.00011 -0.00029 -0.00035 -0.00021 -0.00004 97 10 H 1S -0.00036 0.00072 0.00146 0.00027 0.00024 98 2S -0.00045 0.00125 0.00248 0.00080 -0.00035 99 11 H 1S -0.00130 -0.00064 -0.00023 0.00039 0.00182 100 2S -0.00118 -0.00078 0.00037 0.00097 0.00228 101 12 H 1S 0.00793 -0.00349 -0.00137 0.00270 0.00524 102 2S 0.00859 -0.00615 -0.00141 0.00334 0.00307 103 13 C 1S -0.00018 0.00013 0.00024 0.00007 -0.00013 104 2S 0.00035 -0.00028 -0.00063 -0.00011 0.00062 105 2PX 0.00026 -0.00024 -0.00068 -0.00010 -0.00126 106 2PY -0.00182 0.00127 -0.00109 -0.00049 -0.00002 107 2PZ -0.00075 0.00006 -0.00085 -0.00046 0.00076 108 3S 0.00215 -0.00218 -0.00313 -0.00074 0.00090 109 3PX 0.00049 -0.00051 -0.00052 -0.00013 -0.00146 110 3PY -0.00219 0.00157 -0.00088 -0.00068 0.00000 111 3PZ -0.00025 -0.00027 -0.00014 -0.00024 0.00076 112 4XX 0.00001 -0.00004 -0.00036 -0.00004 -0.00012 113 4YY -0.00009 0.00002 0.00003 0.00000 0.00009 114 4ZZ 0.00003 0.00008 0.00036 0.00002 -0.00009 115 4XY -0.00007 0.00015 -0.00005 -0.00017 -0.00022 116 4XZ -0.00005 0.00000 -0.00013 0.00000 0.00008 117 4YZ 0.00002 -0.00008 0.00005 0.00012 0.00017 118 14 H 1S 0.00010 0.00058 0.00104 -0.00002 -0.00066 119 2S -0.00012 0.00103 0.00296 0.00001 -0.00108 120 15 H 1S -0.00027 0.00003 -0.00188 -0.00066 -0.00074 121 2S -0.00052 0.00047 -0.00176 -0.00072 -0.00086 122 16 C 1S 0.00075 -0.00098 0.00015 0.00102 0.00091 123 2S -0.00154 0.00151 -0.00019 -0.00218 -0.00193 124 2PX 0.00304 -0.00433 0.00107 0.00557 0.00337 125 2PY 0.00117 -0.00113 0.00139 0.00178 0.00224 126 2PZ -0.00264 0.00325 -0.00069 -0.00449 -0.00243 127 3S -0.00428 0.00294 0.00065 -0.00315 -0.00360 128 3PX 0.00170 -0.00205 0.00010 0.00319 0.00271 129 3PY -0.00023 0.00019 0.00123 0.00096 0.00219 130 3PZ -0.00134 0.00089 -0.00027 -0.00235 -0.00141 131 4XX -0.00020 0.00045 0.00022 0.00019 -0.00001 132 4YY 0.00035 -0.00027 -0.00008 0.00009 0.00004 133 4ZZ -0.00006 -0.00024 -0.00024 -0.00016 0.00019 134 4XY 0.00010 0.00004 -0.00007 -0.00014 -0.00004 135 4XZ 0.00022 -0.00019 0.00017 0.00031 -0.00009 136 4YZ -0.00005 -0.00001 0.00005 0.00016 0.00002 137 17 H 1S 0.00028 -0.00148 -0.00073 0.00071 0.00061 138 2S 0.00047 -0.00273 -0.00154 0.00032 0.00189 139 18 H 1S -0.00011 0.00012 0.00102 0.00165 0.00019 140 2S -0.00014 0.00121 0.00241 0.00262 0.00062 141 19 O 1S 0.00023 0.00055 0.00003 0.00001 0.00002 142 2S -0.00026 -0.00102 -0.00016 0.00007 0.00012 143 2PX -0.00052 -0.00373 -0.00199 0.00001 -0.00046 144 2PY 0.00072 0.00118 0.00006 0.00039 -0.00013 145 2PZ -0.00105 -0.00490 -0.00231 0.00007 -0.00004 146 3S -0.00009 -0.00206 0.00025 -0.00072 -0.00075 147 3PX -0.00013 -0.00316 -0.00175 -0.00043 -0.00077 148 3PY 0.00055 0.00072 0.00042 0.00019 -0.00010 149 3PZ -0.00049 -0.00412 -0.00240 -0.00030 -0.00005 150 4XX -0.00010 0.00012 0.00014 0.00015 0.00005 151 4YY 0.00006 0.00005 -0.00002 0.00002 0.00006 152 4ZZ 0.00004 -0.00003 -0.00017 -0.00011 -0.00002 153 4XY -0.00002 -0.00013 -0.00006 0.00002 -0.00005 154 4XZ -0.00004 0.00007 0.00003 0.00006 -0.00001 155 4YZ -0.00008 -0.00014 -0.00004 0.00004 0.00002 156 20 O 1S 0.00004 -0.00003 -0.00032 0.00006 -0.00017 157 2S -0.00016 0.00009 0.00082 -0.00002 0.00023 158 2PX -0.00062 -0.00002 0.00151 -0.00016 0.00106 159 2PY 0.00048 -0.00048 -0.00011 -0.00004 0.00002 160 2PZ -0.00039 -0.00145 0.00079 -0.00029 0.00063 161 3S -0.00061 -0.00024 0.00105 -0.00055 0.00136 162 3PX -0.00052 -0.00007 0.00101 -0.00023 0.00104 163 3PY 0.00050 -0.00032 -0.00031 0.00013 -0.00028 164 3PZ -0.00024 -0.00109 0.00054 -0.00033 0.00033 165 4XX 0.00000 0.00000 0.00000 0.00004 -0.00002 166 4YY 0.00000 0.00004 0.00007 0.00005 -0.00002 167 4ZZ 0.00003 0.00004 0.00001 0.00003 -0.00005 168 4XY 0.00002 0.00003 -0.00002 0.00000 -0.00006 169 4XZ 0.00002 -0.00002 -0.00011 0.00000 -0.00004 170 4YZ 0.00004 0.00000 -0.00010 -0.00003 -0.00002 171 21 C 1S -0.00006 -0.00010 -0.00008 -0.00019 -0.00006 172 2S -0.00015 0.00010 0.00037 0.00028 0.00022 173 2PX -0.00003 0.00043 0.00010 0.00026 0.00010 174 2PY -0.00019 -0.00025 -0.00009 -0.00022 -0.00022 175 2PZ -0.00013 -0.00055 0.00020 0.00001 0.00046 176 3S -0.00003 0.00026 0.00081 0.00058 0.00051 177 3PX -0.00006 -0.00010 -0.00066 0.00011 -0.00032 178 3PY 0.00013 -0.00030 -0.00045 -0.00012 0.00010 179 3PZ -0.00010 -0.00122 0.00029 -0.00011 0.00055 180 4XX -0.00003 -0.00015 -0.00008 0.00000 -0.00003 181 4YY -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 182 4ZZ 0.00005 0.00020 0.00005 0.00001 0.00000 183 4XY -0.00001 0.00010 0.00011 0.00000 0.00005 184 4XZ -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 185 4YZ 0.00003 0.00014 0.00012 0.00002 0.00005 186 22 H 1S -0.00009 -0.00067 -0.00028 -0.00013 -0.00012 187 2S -0.00015 -0.00148 -0.00111 -0.00035 -0.00039 188 23 H 1S -0.00002 0.00050 0.00026 0.00018 0.00016 189 2S 0.00001 0.00171 -0.00035 0.00007 -0.00057 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.05943 0.32317 18 2PX 0.00083 0.00631 0.35993 19 2PY 0.00258 0.00130 0.01403 0.40872 20 2PZ -0.00441 0.01066 -0.03381 0.02220 0.38742 21 3S -0.20445 0.29254 -0.05711 0.00198 -0.00926 22 3PX 0.00418 -0.00218 0.18735 -0.02394 0.03754 23 3PY -0.00975 -0.00723 -0.02975 0.13854 0.00261 24 3PZ 0.00874 -0.01518 0.04674 -0.00759 0.17824 25 4XX -0.01219 -0.01140 0.00059 0.00677 -0.00934 26 4YY -0.01817 0.00144 -0.00401 -0.02139 -0.00295 27 4ZZ -0.01332 -0.00799 0.00182 0.00894 0.00878 28 4XY -0.00134 0.00303 0.00845 -0.00336 -0.00299 29 4XZ 0.00254 -0.00564 -0.00235 -0.00557 0.00254 30 4YZ -0.00138 0.00309 -0.00335 -0.00093 0.01143 31 3 C 1S -0.00469 0.00636 -0.00325 0.01023 -0.00351 32 2S 0.00636 -0.01996 0.00539 -0.02834 0.01002 33 2PX -0.00324 0.00535 -0.09221 0.02239 -0.03274 34 2PY -0.01023 0.02833 -0.02243 0.03697 -0.01931 35 2PZ -0.00351 0.01000 -0.03275 0.01932 -0.06338 36 3S 0.02939 -0.02952 0.02405 -0.03316 -0.01942 37 3PX -0.00260 0.00469 -0.08135 0.02645 -0.04054 38 3PY -0.01154 0.00746 -0.01625 -0.00954 0.01711 39 3PZ -0.00265 0.00940 -0.02858 0.01995 -0.05372 40 4XX -0.00042 -0.00018 0.00141 -0.00105 0.00171 41 4YY -0.00082 0.00050 -0.00117 0.00130 -0.00176 42 4ZZ -0.00045 -0.00023 -0.00098 -0.00050 -0.00029 43 4XY -0.00010 0.00026 0.00047 0.00065 -0.00105 44 4XZ -0.00001 -0.00058 -0.00119 -0.00017 -0.00081 45 4YZ -0.00036 0.00054 -0.00108 0.00065 0.00213 46 4 C 1S -0.00342 0.00802 -0.00172 0.01132 0.00913 47 2S 0.00815 -0.01989 0.00480 -0.02668 -0.02981 48 2PX 0.00516 -0.01445 -0.02583 -0.00556 -0.02078 49 2PY -0.01256 0.03328 -0.00434 0.03313 0.03491 50 2PZ -0.00253 0.00779 -0.01379 0.00495 0.01227 51 3S -0.00416 -0.01474 -0.00445 -0.08299 0.03877 52 3PX -0.00124 -0.00650 -0.03470 0.00042 -0.00004 53 3PY -0.00435 0.01404 -0.00950 0.04723 -0.01130 54 3PZ 0.00895 -0.00691 -0.00893 -0.00377 -0.04336 55 4XX -0.00016 0.00034 -0.00095 0.00029 -0.00111 56 4YY -0.00102 0.00209 -0.00249 0.00426 0.00238 57 4ZZ 0.00004 -0.00017 0.00180 -0.00073 0.00265 58 4XY 0.00036 -0.00082 -0.00704 0.00032 -0.00783 59 4XZ 0.00025 -0.00047 0.00157 -0.00064 -0.00025 60 4YZ -0.00202 0.00426 -0.00517 0.00608 0.00550 61 5 H 1S 0.01297 -0.02822 0.01430 -0.00409 -0.04329 62 2S 0.01894 -0.03426 0.03410 0.00004 -0.09303 63 6 H 1S -0.00731 0.01725 -0.00229 0.01458 0.03408 64 2S -0.01236 0.02532 -0.00662 0.03005 0.07007 65 7 C 1S -0.00147 0.00182 0.01365 -0.00685 0.00687 66 2S 0.00120 -0.01431 -0.02006 0.00734 -0.01358 67 2PX -0.00630 0.00719 -0.10792 0.04572 -0.07678 68 2PY -0.00004 0.00339 0.03206 -0.02357 0.01698 69 2PZ -0.01080 0.01514 -0.10704 0.03463 -0.08738 70 3S 0.01521 0.00285 -0.05568 0.05145 -0.00665 71 3PX 0.00393 -0.00876 -0.05403 0.02837 -0.06203 72 3PY -0.00195 0.00948 0.03172 0.01018 0.03237 73 3PZ -0.00016 0.01058 -0.07631 0.02510 -0.03970 74 4XX -0.00156 0.00290 -0.00342 0.00279 -0.00655 75 4YY 0.00014 -0.00121 0.00212 -0.00334 0.00171 76 4ZZ -0.00017 -0.00024 0.00024 0.00072 0.00275 77 4XY 0.00075 -0.00183 0.00244 0.00111 0.00236 78 4XZ -0.00158 0.00365 -0.00737 0.00300 -0.00460 79 4YZ 0.00090 -0.00218 0.00148 0.00141 0.00159 80 8 H 1S 0.00679 -0.01583 0.01704 0.00024 0.02378 81 2S 0.00741 -0.01332 0.04582 -0.01010 0.05277 82 9 C 1S -0.00125 0.00386 -0.00398 0.00599 -0.00303 83 2S 0.00319 -0.00359 0.01064 -0.00960 0.00922 84 2PX 0.00537 -0.01634 -0.00172 -0.00607 0.00329 85 2PY -0.00259 0.00595 -0.02275 0.02096 -0.01506 86 2PZ 0.00612 -0.01543 0.00824 -0.00661 0.00788 87 3S 0.00086 -0.02498 0.01083 -0.05312 -0.00592 88 3PX 0.00353 -0.00994 0.00224 -0.00635 0.02211 89 3PY 0.00036 0.00596 0.00200 0.01888 0.01447 90 3PZ 0.00352 -0.01868 0.00688 -0.00775 -0.00842 91 4XX -0.00016 -0.00003 0.00070 0.00029 0.00052 92 4YY 0.00000 0.00005 -0.00062 0.00002 -0.00080 93 4ZZ -0.00018 0.00085 0.00096 0.00049 0.00066 94 4XY 0.00032 -0.00024 0.00564 -0.00277 0.00410 95 4XZ 0.00011 -0.00052 0.00240 -0.00128 0.00226 96 4YZ 0.00055 -0.00046 0.00618 -0.00234 0.00476 97 10 H 1S -0.00262 0.00593 -0.02057 0.01059 -0.01598 98 2S -0.00401 0.00649 -0.03690 0.01932 -0.04084 99 11 H 1S -0.00246 0.00741 -0.00511 0.00905 -0.00794 100 2S -0.00333 0.01313 -0.01572 0.02517 -0.02843 101 12 H 1S -0.05970 0.11309 -0.03698 -0.26254 -0.02395 102 2S -0.01327 0.02695 -0.02513 -0.24076 -0.00312 103 13 C 1S -0.00187 0.00452 0.00289 0.00978 -0.00497 104 2S 0.00486 -0.00923 -0.01168 -0.01892 0.01166 105 2PX -0.00268 0.01216 0.01585 0.00678 -0.01117 106 2PY -0.00986 0.02595 0.02942 0.03480 -0.01199 107 2PZ 0.00286 -0.00839 -0.00831 -0.00532 0.00900 108 3S -0.00389 -0.01093 0.01759 -0.08173 0.03868 109 3PX 0.00100 0.00566 0.01495 0.00182 -0.01232 110 3PY -0.00654 0.02138 0.01648 0.05323 -0.01643 111 3PZ -0.00050 -0.00556 -0.00329 -0.00790 0.00945 112 4XX 0.00020 -0.00051 0.00289 -0.00128 0.00231 113 4YY -0.00053 0.00086 -0.00020 0.00202 -0.00245 114 4ZZ -0.00032 0.00078 -0.00140 0.00089 -0.00142 115 4XY -0.00129 0.00291 0.00461 0.00394 -0.00428 116 4XZ -0.00019 0.00072 0.00102 0.00055 -0.00065 117 4YZ 0.00090 -0.00179 -0.00474 -0.00235 0.00258 118 14 H 1S -0.00400 0.01064 0.00789 0.01045 -0.01464 119 2S -0.00548 0.01187 0.00427 0.02108 -0.02893 120 15 H 1S -0.00203 0.00888 0.02409 0.00485 -0.00174 121 2S -0.00284 0.00871 0.03115 0.01347 -0.00252 122 16 C 1S 0.01250 -0.02354 -0.04268 -0.02957 0.03884 123 2S -0.02433 0.03980 0.08671 0.05429 -0.07986 124 2PX 0.05304 -0.11360 -0.14638 -0.10213 0.15097 125 2PY 0.02381 -0.05007 -0.09920 -0.03156 0.05997 126 2PZ -0.03923 0.07931 0.13827 0.06946 -0.09252 127 3S 0.00929 0.01814 0.08628 0.11302 -0.09942 128 3PX 0.00931 -0.03452 -0.08047 -0.05043 0.07010 129 3PY 0.00488 -0.00855 -0.05488 0.00408 0.02523 130 3PZ -0.00594 0.02440 0.07524 0.03303 -0.03482 131 4XX -0.00213 0.00318 -0.00624 0.00424 -0.00682 132 4YY 0.00069 -0.00219 -0.00192 -0.01004 0.00169 133 4ZZ -0.00060 0.00058 0.00417 0.00135 0.01000 134 4XY -0.00337 0.00623 0.00484 -0.00287 -0.00612 135 4XZ 0.00443 -0.00882 -0.00638 -0.00589 0.00120 136 4YZ 0.00256 -0.00459 -0.00614 0.00225 0.00224 137 17 H 1S 0.00832 -0.01858 -0.01156 -0.00245 0.03483 138 2S 0.01288 -0.02369 -0.00276 -0.01111 0.08424 139 18 H 1S 0.00792 -0.02369 -0.02677 -0.00442 0.00953 140 2S 0.01211 -0.03000 -0.06963 -0.00604 0.00574 141 19 O 1S -0.00086 0.00348 -0.00872 0.00063 -0.00199 142 2S 0.00224 -0.00650 0.01882 -0.00084 0.00621 143 2PX 0.01185 -0.02130 0.07646 -0.01692 0.03522 144 2PY -0.00216 0.00272 -0.00692 -0.00368 -0.00324 145 2PZ 0.01175 -0.01621 0.06912 -0.01999 0.04093 146 3S 0.00145 -0.01676 0.05074 -0.00541 0.00302 147 3PX 0.00828 -0.01903 0.06638 -0.01537 0.02833 148 3PY -0.00122 -0.00006 -0.00044 -0.00447 -0.00371 149 3PZ 0.00998 -0.01248 0.06015 -0.01977 0.04049 150 4XX -0.00002 0.00011 -0.00361 0.00142 -0.00196 151 4YY -0.00011 0.00102 -0.00006 -0.00088 0.00051 152 4ZZ 0.00018 0.00085 0.00105 0.00005 0.00179 153 4XY 0.00045 -0.00109 0.00311 -0.00056 0.00081 154 4XZ -0.00021 0.00075 -0.00244 0.00031 -0.00115 155 4YZ 0.00044 -0.00075 0.00161 0.00010 0.00113 156 20 O 1S -0.00019 -0.00114 0.00169 -0.00106 0.00057 157 2S 0.00003 0.00175 -0.00715 0.00299 -0.00535 158 2PX -0.00138 0.00858 -0.00725 0.00761 -0.00554 159 2PY -0.00004 -0.00064 0.00414 -0.00761 0.00338 160 2PZ -0.00020 0.00558 0.00812 -0.00585 0.00565 161 3S 0.00213 0.00638 -0.00236 0.00660 0.01287 162 3PX -0.00124 0.00944 -0.00689 0.00747 -0.00100 163 3PY -0.00053 -0.00104 -0.00006 -0.00706 -0.00142 164 3PZ -0.00086 0.00632 0.00493 -0.00344 0.00113 165 4XX 0.00024 -0.00066 0.00021 -0.00022 -0.00014 166 4YY -0.00017 -0.00029 -0.00086 0.00009 -0.00120 167 4ZZ -0.00040 0.00017 -0.00180 0.00054 -0.00166 168 4XY -0.00005 -0.00030 -0.00024 0.00011 -0.00040 169 4XZ 0.00005 -0.00014 0.00062 -0.00026 0.00041 170 4YZ -0.00001 -0.00008 0.00079 -0.00033 0.00059 171 21 C 1S 0.00025 0.00026 0.00136 0.00015 0.00016 172 2S -0.00006 0.00034 -0.00336 0.00054 0.00018 173 2PX -0.00108 0.00207 -0.00739 0.00091 -0.00237 174 2PY 0.00068 -0.00108 0.00750 0.00107 0.00084 175 2PZ 0.00007 0.00004 0.00723 -0.00215 0.00456 176 3S -0.00128 -0.00122 -0.01088 -0.00004 -0.00054 177 3PX -0.00068 -0.00013 -0.00126 0.00021 -0.00391 178 3PY 0.00003 0.00068 0.00933 -0.00262 0.00550 179 3PZ 0.00106 -0.00181 0.01790 -0.00420 0.01283 180 4XX 0.00048 -0.00042 0.00238 -0.00028 0.00103 181 4YY 0.00013 -0.00008 -0.00002 -0.00012 0.00030 182 4ZZ -0.00039 0.00058 -0.00261 0.00067 -0.00122 183 4XY -0.00036 0.00076 -0.00255 0.00083 -0.00134 184 4XZ 0.00011 -0.00007 0.00005 0.00024 0.00013 185 4YZ -0.00054 0.00090 -0.00280 0.00054 -0.00144 186 22 H 1S 0.00160 -0.00198 0.01043 -0.00157 0.00437 187 2S 0.00238 -0.00252 0.02211 -0.00338 0.00787 188 23 H 1S -0.00138 0.00168 -0.00775 0.00188 -0.00413 189 2S -0.00282 0.00407 -0.02170 0.00691 -0.01858 21 22 23 24 25 21 3S 0.31787 22 3PX -0.03829 0.11483 23 3PY 0.01285 -0.02646 0.06070 24 3PZ -0.03447 0.05051 -0.00950 0.10192 25 4XX -0.00907 -0.00211 0.00270 -0.00364 0.00135 26 4YY 0.00397 -0.00050 -0.00646 -0.00112 -0.00047 27 4ZZ -0.00870 0.00204 0.00220 0.00397 0.00016 28 4XY 0.00148 0.00372 -0.00224 0.00024 -0.00013 29 4XZ -0.00417 0.00028 -0.00184 0.00075 -0.00008 30 4YZ 0.00280 0.00021 -0.00009 0.00411 -0.00041 31 3 C 1S 0.02940 -0.00262 0.01155 -0.00265 -0.00042 32 2S -0.02953 0.00471 -0.00748 0.00942 -0.00018 33 2PX 0.02400 -0.08134 0.01626 -0.02858 0.00141 34 2PY 0.03316 -0.02646 -0.00952 -0.01996 0.00105 35 2PZ -0.01944 -0.04053 -0.01709 -0.05375 0.00170 36 3S -0.04429 0.01873 -0.00755 -0.00402 -0.00027 37 3PX 0.01869 -0.06716 0.01350 -0.03567 0.00180 38 3PY 0.00753 -0.01349 -0.01262 0.00606 0.00016 39 3PZ -0.00405 -0.03564 -0.00605 -0.03685 0.00125 40 4XX -0.00027 0.00180 -0.00016 0.00125 0.00003 41 4YY 0.00050 -0.00098 -0.00015 -0.00130 -0.00005 42 4ZZ 0.00045 -0.00094 -0.00038 -0.00036 0.00008 43 4XY 0.00013 0.00097 0.00051 -0.00083 0.00009 44 4XZ -0.00015 -0.00065 -0.00016 -0.00155 -0.00005 45 4YZ 0.00203 -0.00055 0.00099 0.00193 -0.00002 46 4 C 1S 0.00717 -0.00302 0.00322 0.00559 0.00026 47 2S -0.01962 0.00421 -0.00944 -0.01569 -0.00046 48 2PX -0.02333 -0.02815 -0.01002 -0.03677 -0.00143 49 2PY 0.02827 -0.01662 -0.00441 0.02505 0.00176 50 2PZ 0.04657 -0.01669 0.00294 0.01449 -0.00015 51 3S -0.00583 0.01258 -0.02468 0.02133 -0.00229 52 3PX 0.00011 -0.02686 -0.00114 -0.01878 -0.00076 53 3PY 0.01312 -0.01743 0.00855 -0.00885 0.00196 54 3PZ 0.00604 -0.01418 -0.00182 -0.02253 0.00045 55 4XX 0.00077 -0.00136 0.00004 -0.00030 0.00012 56 4YY 0.00178 -0.00127 0.00120 -0.00035 -0.00011 57 4ZZ 0.00033 0.00174 0.00037 0.00244 0.00001 58 4XY -0.00040 -0.00546 0.00068 -0.00502 0.00034 59 4XZ -0.00106 0.00189 -0.00029 -0.00034 -0.00002 60 4YZ 0.00700 -0.00258 0.00331 0.00233 -0.00012 61 5 H 1S -0.05144 -0.00239 -0.00751 -0.02122 0.00322 62 2S -0.05498 -0.00048 -0.00842 -0.03910 0.00475 63 6 H 1S 0.03849 -0.00274 0.00555 0.02945 -0.00002 64 2S 0.04647 -0.00109 0.01423 0.04529 -0.00089 65 7 C 1S 0.00716 -0.00112 -0.00261 0.00668 -0.00119 66 2S -0.00411 -0.00112 0.00630 -0.01095 0.00220 67 2PX 0.00958 -0.06682 0.02032 -0.06165 0.00280 68 2PY 0.00175 0.01520 -0.00175 0.02890 -0.00257 69 2PZ 0.05187 -0.07061 0.03137 -0.06450 0.00456 70 3S 0.02033 -0.02120 0.02146 -0.02105 0.00228 71 3PX -0.00295 -0.03637 0.01165 -0.04391 0.00299 72 3PY 0.00294 0.02224 -0.00018 0.02390 -0.00194 73 3PZ 0.03070 -0.04599 0.01935 -0.03743 0.00215 74 4XX 0.00838 -0.00322 0.00323 -0.00528 -0.00011 75 4YY -0.00304 0.00146 -0.00141 0.00199 -0.00011 76 4ZZ -0.00392 0.00022 -0.00186 0.00185 0.00018 77 4XY -0.00020 0.00169 0.00190 0.00186 0.00002 78 4XZ 0.00519 -0.00548 0.00237 -0.00373 -0.00011 79 4YZ -0.00187 0.00266 0.00051 -0.00001 -0.00004 80 8 H 1S -0.03259 0.02259 -0.01162 0.00880 0.00021 81 2S -0.03936 0.04219 -0.01806 0.03068 -0.00136 82 9 C 1S 0.00098 -0.00329 0.00031 -0.00402 0.00028 83 2S -0.00736 0.00825 -0.00323 0.00921 -0.00063 84 2PX 0.00714 0.01410 0.01320 0.00073 -0.00025 85 2PY 0.00907 -0.01745 -0.00080 -0.02611 0.00114 86 2PZ -0.00977 0.02761 0.00948 0.00060 0.00002 87 3S -0.02212 0.00933 -0.00883 0.00553 -0.00036 88 3PX 0.00110 0.01303 0.00606 0.00963 -0.00088 89 3PY 0.00965 0.00726 0.00353 -0.00054 -0.00054 90 3PZ -0.00934 0.01635 0.00525 -0.00743 0.00062 91 4XX 0.00027 0.00108 0.00072 -0.00014 -0.00006 92 4YY 0.00112 -0.00043 0.00022 -0.00028 0.00004 93 4ZZ -0.00089 0.00009 -0.00101 0.00051 0.00004 94 4XY -0.00044 0.00363 -0.00123 0.00344 -0.00017 95 4XZ 0.00075 0.00256 0.00086 0.00211 -0.00011 96 4YZ -0.00281 0.00451 -0.00179 0.00383 -0.00022 97 10 H 1S 0.01055 -0.02227 -0.00117 -0.01499 0.00075 98 2S 0.01273 -0.03700 0.00150 -0.03039 0.00213 99 11 H 1S 0.00617 -0.00750 -0.00884 -0.00742 0.00003 100 2S 0.01622 -0.01712 -0.00178 -0.02123 0.00000 101 12 H 1S 0.11351 -0.00300 -0.08676 -0.01223 -0.00838 102 2S 0.03022 0.00733 -0.07560 0.00631 -0.00615 103 13 C 1S 0.00067 0.00076 0.00307 -0.00549 0.00047 104 2S -0.00690 -0.00471 -0.00891 0.01078 -0.00101 105 2PX -0.01443 0.01781 -0.02387 -0.02874 0.00038 106 2PY 0.02605 0.01864 0.01200 -0.01720 0.00288 107 2PZ -0.01327 -0.00816 0.00981 0.00672 -0.00090 108 3S -0.01257 0.01990 -0.03099 0.03878 -0.00246 109 3PX -0.01098 0.01334 -0.01263 -0.01661 -0.00012 110 3PY 0.01853 0.00366 0.01606 -0.01300 0.00216 111 3PZ -0.00911 -0.00398 0.00081 0.00641 -0.00046 112 4XX -0.00103 0.00343 -0.00004 0.00098 -0.00006 113 4YY 0.00051 -0.00164 0.00048 -0.00048 0.00012 114 4ZZ 0.00065 -0.00144 -0.00039 -0.00163 0.00012 115 4XY 0.00102 0.00231 0.00007 -0.00234 -0.00016 116 4XZ 0.00037 0.00103 -0.00076 -0.00093 0.00002 117 4YZ -0.00232 -0.00202 -0.00063 0.00069 -0.00025 118 14 H 1S 0.01526 0.00230 -0.00398 -0.00946 0.00158 119 2S 0.01541 -0.00670 -0.00028 -0.02043 0.00254 120 15 H 1S -0.00848 0.02235 -0.01112 -0.01169 -0.00044 121 2S -0.00445 0.02866 -0.00360 -0.01173 -0.00081 122 16 C 1S 0.00126 -0.00287 -0.00512 0.00423 -0.00301 123 2S 0.01334 0.01512 0.01522 -0.01546 0.00484 124 2PX -0.07876 -0.05754 -0.01088 0.05667 0.00690 125 2PY -0.02988 -0.04476 -0.00975 0.02605 -0.00490 126 2PZ 0.08441 0.04039 0.01905 -0.02853 0.00705 127 3S -0.01829 0.00015 0.02645 -0.02205 0.00735 128 3PX -0.01307 -0.03324 -0.00303 0.02351 0.00270 129 3PY 0.00186 -0.02702 -0.00012 0.00422 -0.00269 130 3PZ 0.01829 0.02579 0.00352 -0.00629 0.00351 131 4XX 0.00596 -0.00534 0.00288 -0.00520 0.00069 132 4YY -0.00174 0.00023 -0.00372 0.00149 -0.00037 133 4ZZ -0.00250 0.00431 -0.00064 0.00519 -0.00048 134 4XY 0.00432 0.00260 -0.00259 -0.00307 -0.00041 135 4XZ -0.00706 -0.00299 -0.00083 0.00034 0.00046 136 4YZ -0.00450 -0.00275 0.00152 0.00026 -0.00011 137 17 H 1S -0.04269 0.00430 -0.00251 0.01825 -0.00256 138 2S -0.04928 0.02142 -0.00952 0.04038 -0.00468 139 18 H 1S -0.00774 -0.02682 0.01402 0.00319 0.00908 140 2S 0.00112 -0.04482 0.01815 -0.00990 0.00752 141 19 O 1S -0.00108 -0.00056 -0.00514 -0.00590 -0.00014 142 2S 0.00915 0.00306 0.01310 0.01139 0.00041 143 2PX -0.07256 0.05133 -0.03423 0.04479 0.00489 144 2PY 0.03662 0.01294 -0.00790 -0.02236 -0.00060 145 2PZ -0.12230 0.04064 -0.05977 0.05635 0.00346 146 3S -0.01439 0.01288 0.01030 0.02353 0.00009 147 3PX -0.06254 0.04292 -0.02955 0.03649 0.00299 148 3PY 0.02155 0.01031 -0.00635 -0.01456 -0.00033 149 3PZ -0.08922 0.03625 -0.04460 0.04905 0.00237 150 4XX -0.00039 -0.00204 0.00030 -0.00149 0.00029 151 4YY 0.00297 0.00123 -0.00072 -0.00117 -0.00013 152 4ZZ 0.00103 0.00104 0.00026 0.00072 -0.00015 153 4XY -0.00252 0.00224 -0.00113 0.00149 0.00021 154 4XZ -0.00002 -0.00175 -0.00020 -0.00079 0.00005 155 4YZ -0.00449 0.00101 -0.00181 0.00153 0.00018 156 20 O 1S 0.00667 0.00085 0.00316 0.00068 -0.00009 157 2S -0.01636 -0.00403 -0.00709 -0.00509 0.00031 158 2PX -0.01202 -0.01227 -0.01427 -0.00719 0.00067 159 2PY 0.01209 0.00640 -0.00170 0.00691 -0.00026 160 2PZ -0.00816 -0.00380 -0.01309 0.01263 -0.00002 161 3S -0.01707 -0.00192 -0.00792 0.00882 -0.00036 162 3PX -0.00383 -0.01132 -0.00916 -0.00293 0.00025 163 3PY 0.00923 0.00302 -0.00091 0.00236 -0.00006 164 3PZ -0.00686 -0.00571 -0.01147 0.00748 0.00007 165 4XX -0.00102 0.00048 -0.00015 -0.00004 0.00006 166 4YY -0.00025 -0.00062 0.00008 -0.00132 0.00002 167 4ZZ 0.00127 -0.00159 0.00068 -0.00120 0.00004 168 4XY 0.00057 -0.00002 0.00044 -0.00031 0.00001 169 4XZ 0.00010 0.00076 0.00008 0.00043 0.00000 170 4YZ 0.00013 0.00066 0.00020 0.00039 -0.00005 171 21 C 1S -0.00419 0.00010 -0.00055 0.00091 0.00019 172 2S 0.00366 0.00106 -0.00171 -0.00439 -0.00027 173 2PX 0.01184 0.00104 -0.00002 -0.01204 -0.00069 174 2PY -0.00685 0.00034 0.00551 0.00634 0.00041 175 2PZ 0.00596 0.00526 0.00624 0.00581 -0.00039 176 3S 0.00441 -0.00166 -0.00134 -0.00771 -0.00040 177 3PX -0.00239 0.00022 -0.00342 -0.00316 0.00035 178 3PY 0.00407 0.00576 0.00180 0.00554 -0.00022 179 3PZ -0.01248 0.01009 -0.00614 0.01234 -0.00006 180 4XX -0.00389 0.00120 -0.00207 0.00178 0.00025 181 4YY -0.00109 -0.00036 -0.00031 0.00057 -0.00005 182 4ZZ 0.00517 -0.00102 0.00271 -0.00227 -0.00018 183 4XY 0.00118 -0.00217 0.00107 -0.00122 -0.00006 184 4XZ -0.00127 -0.00026 -0.00014 0.00085 0.00007 185 4YZ 0.00447 -0.00182 0.00117 -0.00203 -0.00014 186 22 H 1S -0.01719 0.00330 -0.00794 0.01004 0.00089 187 2S -0.02993 0.00812 -0.01448 0.01801 0.00148 188 23 H 1S 0.01932 -0.00153 0.01077 -0.00686 -0.00064 189 2S 0.03523 -0.01105 0.02148 -0.01680 -0.00053 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00075 0.00133 28 4XY 0.00021 -0.00018 0.00048 29 4XZ 0.00035 0.00008 0.00000 0.00093 30 4YZ 0.00018 0.00003 -0.00023 0.00006 0.00070 31 3 C 1S -0.00082 -0.00045 0.00010 -0.00001 0.00036 32 2S 0.00050 -0.00023 -0.00026 -0.00058 -0.00054 33 2PX -0.00117 -0.00098 -0.00047 -0.00119 0.00108 34 2PY -0.00130 0.00050 0.00065 0.00017 0.00065 35 2PZ -0.00176 -0.00029 0.00105 -0.00081 -0.00213 36 3S 0.00050 0.00044 -0.00013 -0.00015 -0.00203 37 3PX -0.00098 -0.00094 -0.00096 -0.00065 0.00055 38 3PY 0.00015 0.00038 0.00051 0.00016 0.00100 39 3PZ -0.00129 -0.00036 0.00083 -0.00155 -0.00193 40 4XX -0.00005 0.00008 -0.00009 -0.00005 0.00002 41 4YY 0.00034 -0.00016 0.00010 0.00002 0.00012 42 4ZZ -0.00016 0.00013 0.00001 0.00023 -0.00008 43 4XY -0.00010 -0.00001 -0.00021 -0.00008 0.00006 44 4XZ 0.00002 0.00023 0.00008 0.00048 -0.00003 45 4YZ -0.00012 0.00008 0.00006 0.00003 -0.00021 46 4 C 1S -0.00184 0.00090 0.00023 -0.00041 -0.00132 47 2S 0.00422 -0.00201 -0.00060 0.00073 0.00237 48 2PX 0.00004 0.00383 0.00218 0.00834 0.00040 49 2PY -0.00966 0.00314 0.00171 -0.00070 -0.00741 50 2PZ -0.00141 0.00244 0.00157 0.00444 -0.00053 51 3S 0.00631 -0.00209 -0.00061 0.00269 0.00461 52 3PX -0.00053 0.00303 0.00109 0.00654 0.00034 53 3PY -0.00491 0.00129 0.00023 -0.00044 -0.00278 54 3PZ 0.00001 0.00089 0.00111 0.00323 -0.00180 55 4XX -0.00018 0.00000 0.00007 -0.00005 -0.00020 56 4YY -0.00005 0.00017 -0.00010 -0.00011 0.00035 57 4ZZ -0.00023 0.00009 0.00001 0.00004 -0.00029 58 4XY 0.00002 -0.00028 -0.00017 -0.00040 -0.00014 59 4XZ 0.00011 0.00002 -0.00005 0.00006 0.00005 60 4YZ -0.00015 -0.00014 -0.00021 -0.00012 0.00026 61 5 H 1S -0.00541 0.00600 0.00051 -0.00386 -0.00431 62 2S -0.00514 0.00362 0.00147 -0.00294 -0.00652 63 6 H 1S -0.00252 0.00058 0.00017 0.00004 -0.00108 64 2S -0.00366 0.00156 -0.00008 -0.00012 -0.00044 65 7 C 1S 0.00031 -0.00079 0.00025 -0.00155 0.00052 66 2S -0.00170 0.00089 -0.00108 0.00395 -0.00126 67 2PX -0.00228 0.00195 -0.00260 0.00701 -0.00284 68 2PY 0.00277 -0.00189 -0.00084 -0.00397 -0.00032 69 2PZ -0.00087 -0.00148 -0.00274 0.00337 -0.00283 70 3S -0.00371 0.00149 -0.00193 0.00521 -0.00088 71 3PX -0.00215 0.00160 -0.00122 0.00476 -0.00262 72 3PY -0.00008 0.00042 -0.00012 -0.00252 0.00075 73 3PZ -0.00093 -0.00009 -0.00190 0.00339 -0.00109 74 4XX -0.00002 -0.00015 0.00005 -0.00026 -0.00014 75 4YY 0.00018 0.00004 0.00003 0.00012 0.00001 76 4ZZ -0.00005 0.00002 0.00000 -0.00011 0.00014 77 4XY -0.00010 0.00014 -0.00002 0.00016 -0.00001 78 4XZ 0.00004 -0.00022 -0.00016 -0.00023 -0.00006 79 4YZ -0.00019 0.00036 -0.00002 0.00047 -0.00006 80 8 H 1S -0.00172 0.00265 0.00062 0.00335 0.00055 81 2S -0.00082 0.00290 0.00087 0.00165 0.00155 82 9 C 1S -0.00028 -0.00013 0.00035 -0.00057 0.00037 83 2S 0.00069 0.00050 -0.00033 0.00100 -0.00050 84 2PX -0.00033 0.00270 -0.00141 0.00596 -0.00158 85 2PY -0.00144 0.00128 0.00105 0.00141 0.00048 86 2PZ -0.00043 0.00302 -0.00092 0.00630 -0.00136 87 3S 0.00237 0.00044 -0.00033 0.00273 -0.00138 88 3PX -0.00035 0.00259 -0.00053 0.00453 -0.00045 89 3PY -0.00129 0.00181 0.00017 0.00162 0.00028 90 3PZ -0.00040 0.00207 -0.00059 0.00438 -0.00126 91 4XX -0.00006 0.00011 0.00006 0.00016 -0.00001 92 4YY 0.00000 -0.00004 -0.00004 0.00005 -0.00004 93 4ZZ 0.00000 -0.00007 0.00007 -0.00027 0.00010 94 4XY 0.00013 -0.00007 0.00010 -0.00028 0.00013 95 4XZ 0.00006 -0.00004 -0.00009 -0.00002 -0.00001 96 4YZ 0.00008 0.00005 0.00013 -0.00017 0.00013 97 10 H 1S -0.00032 -0.00040 0.00020 -0.00072 0.00014 98 2S -0.00059 -0.00141 -0.00002 -0.00160 -0.00009 99 11 H 1S 0.00078 -0.00025 0.00060 0.00018 0.00046 100 2S 0.00151 -0.00121 0.00074 0.00014 0.00050 101 12 H 1S 0.01634 -0.00970 0.00294 0.00195 0.00194 102 2S 0.01547 -0.00749 0.00221 0.00327 0.00200 103 13 C 1S -0.00143 0.00053 -0.00093 0.00006 0.00064 104 2S 0.00324 -0.00125 0.00173 -0.00013 -0.00122 105 2PX -0.00080 0.00175 -0.00065 0.00150 0.00066 106 2PY -0.00805 0.00211 -0.00626 -0.00190 0.00405 107 2PZ 0.00076 -0.00044 0.00062 -0.00116 -0.00038 108 3S 0.00585 -0.00262 0.00246 -0.00095 -0.00080 109 3PX 0.00013 0.00058 -0.00023 0.00058 0.00034 110 3PY -0.00551 0.00111 -0.00285 -0.00258 0.00138 111 3PZ 0.00039 0.00007 0.00043 -0.00070 0.00007 112 4XX -0.00011 0.00016 -0.00021 0.00011 0.00009 113 4YY 0.00008 -0.00010 0.00028 -0.00025 -0.00020 114 4ZZ -0.00024 0.00004 -0.00016 0.00001 0.00013 115 4XY -0.00017 0.00014 0.00009 -0.00011 -0.00019 116 4XZ -0.00004 0.00008 -0.00002 0.00009 0.00000 117 4YZ 0.00010 0.00028 -0.00011 -0.00003 0.00008 118 14 H 1S -0.00149 -0.00042 -0.00087 0.00004 0.00047 119 2S -0.00246 -0.00047 -0.00078 0.00028 0.00048 120 15 H 1S -0.00103 0.00158 -0.00091 0.00023 0.00039 121 2S -0.00204 0.00284 -0.00120 0.00120 0.00008 122 16 C 1S 0.00152 -0.00045 -0.00269 0.00424 0.00254 123 2S -0.00335 -0.00021 0.00520 -0.00789 -0.00490 124 2PX 0.00295 -0.00146 -0.00478 0.00514 0.00639 125 2PY 0.00942 -0.00199 0.00388 0.00539 -0.00199 126 2PZ -0.00236 -0.01052 0.00544 -0.00062 -0.00306 127 3S -0.00710 0.00066 0.00479 -0.01018 -0.00601 128 3PX 0.00232 -0.00185 -0.00237 0.00209 0.00363 129 3PY 0.00355 -0.00038 0.00166 0.00317 -0.00064 130 3PZ -0.00166 -0.00397 0.00262 0.00003 -0.00136 131 4XX -0.00031 -0.00048 -0.00024 0.00000 -0.00003 132 4YY 0.00085 -0.00031 0.00021 0.00028 -0.00005 133 4ZZ -0.00037 0.00078 -0.00019 -0.00015 0.00036 134 4XY 0.00026 -0.00010 0.00020 -0.00005 -0.00015 135 4XZ 0.00015 0.00002 -0.00020 0.00022 0.00004 136 4YZ -0.00014 0.00047 -0.00025 -0.00008 0.00003 137 17 H 1S -0.00269 0.00791 -0.00211 -0.00375 0.00097 138 2S -0.00208 0.00849 -0.00253 -0.00082 0.00283 139 18 H 1S -0.00247 -0.00320 -0.00111 -0.00095 0.00127 140 2S -0.00184 -0.00276 -0.00254 0.00190 0.00142 141 19 O 1S 0.00030 0.00013 -0.00009 0.00014 -0.00009 142 2S -0.00063 -0.00025 0.00031 -0.00020 0.00021 143 2PX -0.00105 0.00019 0.00141 0.00081 0.00046 144 2PY 0.00025 0.00007 -0.00008 0.00002 -0.00036 145 2PZ 0.00006 0.00117 0.00059 0.00138 0.00047 146 3S -0.00065 0.00050 0.00094 -0.00106 -0.00041 147 3PX -0.00056 0.00051 0.00124 0.00014 0.00028 148 3PY 0.00010 0.00027 0.00015 0.00035 -0.00038 149 3PZ 0.00022 0.00048 0.00066 0.00036 0.00077 150 4XX -0.00011 -0.00001 -0.00009 0.00026 -0.00004 151 4YY 0.00008 -0.00001 0.00002 0.00006 0.00002 152 4ZZ 0.00000 -0.00001 0.00003 -0.00009 0.00010 153 4XY -0.00003 -0.00002 0.00002 -0.00002 -0.00003 154 4XZ 0.00005 -0.00008 -0.00007 -0.00009 -0.00001 155 4YZ -0.00005 0.00011 0.00001 0.00018 0.00001 156 20 O 1S -0.00007 -0.00017 -0.00011 -0.00009 -0.00002 157 2S 0.00009 0.00039 0.00025 0.00036 -0.00004 158 2PX 0.00003 -0.00016 0.00121 -0.00187 0.00076 159 2PY 0.00071 -0.00071 -0.00066 -0.00078 -0.00013 160 2PZ 0.00107 -0.00087 0.00055 -0.00320 0.00079 161 3S -0.00018 0.00073 0.00031 0.00038 0.00033 162 3PX 0.00004 -0.00040 0.00090 -0.00188 0.00074 163 3PY 0.00073 -0.00084 -0.00058 -0.00088 -0.00014 164 3PZ 0.00081 -0.00100 0.00051 -0.00313 0.00068 165 4XX 0.00000 0.00007 -0.00002 0.00015 -0.00002 166 4YY -0.00001 0.00004 0.00003 0.00009 -0.00002 167 4ZZ 0.00001 -0.00011 -0.00003 -0.00015 0.00001 168 4XY -0.00003 0.00002 -0.00002 0.00009 -0.00003 169 4XZ 0.00001 -0.00001 -0.00003 -0.00002 0.00000 170 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 171 21 C 1S 0.00011 -0.00013 0.00001 -0.00031 -0.00002 172 2S -0.00014 0.00063 0.00017 0.00102 0.00002 173 2PX 0.00013 0.00055 0.00015 0.00053 -0.00008 174 2PY -0.00016 -0.00011 0.00030 -0.00031 0.00010 175 2PZ 0.00021 0.00007 0.00034 0.00018 0.00021 176 3S 0.00008 0.00088 0.00014 0.00215 0.00004 177 3PX 0.00019 -0.00033 0.00001 -0.00071 -0.00001 178 3PY 0.00015 -0.00015 0.00014 -0.00032 0.00012 179 3PZ 0.00018 0.00031 0.00058 0.00027 0.00048 180 4XX -0.00003 -0.00006 0.00003 -0.00014 0.00005 181 4YY 0.00003 0.00001 -0.00004 -0.00002 0.00000 182 4ZZ -0.00001 0.00000 -0.00003 0.00007 -0.00003 183 4XY 0.00002 -0.00004 0.00001 -0.00008 0.00002 184 4XZ -0.00001 -0.00002 -0.00003 -0.00004 0.00001 185 4YZ 0.00005 -0.00007 -0.00003 -0.00014 0.00000 186 22 H 1S -0.00014 -0.00027 0.00012 -0.00054 0.00019 187 2S 0.00005 -0.00087 0.00028 -0.00200 0.00042 188 23 H 1S -0.00001 0.00019 0.00000 0.00050 -0.00011 189 2S -0.00024 -0.00051 -0.00061 -0.00062 -0.00069 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.05943 0.32316 33 2PX 0.00083 0.00633 0.35993 34 2PY -0.00258 -0.00129 -0.01405 0.40873 35 2PZ -0.00441 0.01067 -0.03382 -0.02220 0.38740 36 3S -0.20449 0.29258 -0.05713 -0.00199 -0.00928 37 3PX 0.00418 -0.00218 0.18729 0.02392 0.03751 38 3PY 0.00976 0.00723 0.02974 0.13856 -0.00260 39 3PZ 0.00874 -0.01517 0.04669 0.00757 0.17821 40 4XX -0.01219 -0.01140 0.00060 -0.00677 -0.00935 41 4YY -0.01817 0.00144 -0.00403 0.02139 -0.00294 42 4ZZ -0.01332 -0.00799 0.00182 -0.00895 0.00877 43 4XY 0.00134 -0.00303 -0.00845 -0.00337 0.00298 44 4XZ 0.00254 -0.00564 -0.00236 0.00556 0.00254 45 4YZ 0.00138 -0.00309 0.00335 -0.00091 -0.01143 46 4 C 1S 0.01798 -0.03363 0.01866 0.03760 -0.06769 47 2S -0.03645 0.06376 -0.04188 -0.07474 0.14077 48 2PX -0.01664 0.03503 0.13627 -0.00578 0.17341 49 2PY -0.03641 0.07686 -0.02536 -0.04827 0.15372 50 2PZ 0.07116 -0.14282 0.13696 0.14644 -0.16936 51 3S 0.01278 0.01320 -0.01365 -0.08602 0.06539 52 3PX 0.00592 -0.00209 0.09326 0.01787 0.07453 53 3PY -0.00757 0.01633 -0.00711 0.00799 0.08464 54 3PZ 0.00344 -0.02951 0.04963 0.04735 -0.01065 55 4XX 0.00163 -0.00326 0.00643 0.00212 -0.00395 56 4YY 0.00120 -0.00324 0.00101 0.01299 -0.00340 57 4ZZ -0.00344 0.00626 -0.00536 -0.00852 -0.00384 58 4XY -0.00174 0.00344 0.00469 0.00068 0.00554 59 4XZ 0.00189 -0.00380 -0.00863 0.00418 -0.00360 60 4YZ 0.00475 -0.00878 0.00518 -0.00229 -0.00841 61 5 H 1S -0.00731 0.01725 -0.00228 -0.01459 0.03408 62 2S -0.01235 0.02531 -0.00660 -0.03006 0.07007 63 6 H 1S 0.01297 -0.02822 0.01429 0.00411 -0.04329 64 2S 0.01894 -0.03426 0.03410 0.00001 -0.09302 65 7 C 1S -0.00125 0.00386 -0.00399 -0.00599 -0.00304 66 2S 0.00320 -0.00360 0.01066 0.00962 0.00924 67 2PX 0.00538 -0.01635 -0.00171 0.00607 0.00330 68 2PY 0.00259 -0.00595 0.02277 0.02098 0.01509 69 2PZ 0.00613 -0.01546 0.00825 0.00662 0.00789 70 3S 0.00086 -0.02498 0.01084 0.05317 -0.00594 71 3PX 0.00354 -0.00996 0.00229 0.00637 0.02217 72 3PY -0.00036 -0.00595 -0.00201 0.01891 -0.01451 73 3PZ 0.00353 -0.01870 0.00691 0.00780 -0.00844 74 4XX -0.00016 -0.00002 0.00069 -0.00030 0.00052 75 4YY 0.00000 0.00005 -0.00061 -0.00002 -0.00080 76 4ZZ -0.00018 0.00085 0.00095 -0.00050 0.00065 77 4XY -0.00032 0.00024 -0.00564 -0.00277 -0.00410 78 4XZ 0.00011 -0.00052 0.00240 0.00128 0.00226 79 4YZ -0.00055 0.00045 -0.00618 -0.00234 -0.00476 80 8 H 1S -0.00261 0.00593 -0.02054 -0.01058 -0.01596 81 2S -0.00401 0.00650 -0.03686 -0.01929 -0.04084 82 9 C 1S -0.00147 0.00181 0.01370 0.00687 0.00691 83 2S 0.00119 -0.01430 -0.02016 -0.00738 -0.01367 84 2PX -0.00633 0.00725 -0.10797 -0.04576 -0.07686 85 2PY 0.00003 -0.00337 -0.03206 -0.02358 -0.01699 86 2PZ -0.01082 0.01517 -0.10705 -0.03463 -0.08740 87 3S 0.01520 0.00284 -0.05578 -0.05152 -0.00670 88 3PX 0.00394 -0.00876 -0.05401 -0.02836 -0.06208 89 3PY 0.00195 -0.00948 -0.03170 0.01023 -0.03240 90 3PZ -0.00016 0.01057 -0.07625 -0.02508 -0.03964 91 4XX -0.00156 0.00291 -0.00341 -0.00280 -0.00655 92 4YY 0.00014 -0.00121 0.00212 0.00335 0.00171 93 4ZZ -0.00017 -0.00023 0.00023 -0.00073 0.00275 94 4XY -0.00075 0.00184 -0.00244 0.00112 -0.00236 95 4XZ -0.00159 0.00366 -0.00738 -0.00300 -0.00460 96 4YZ -0.00090 0.00219 -0.00148 0.00141 -0.00159 97 10 H 1S 0.00680 -0.01584 0.01707 -0.00025 0.02381 98 2S 0.00742 -0.01334 0.04585 0.01007 0.05284 99 11 H 1S -0.05970 0.11309 -0.03703 0.26254 -0.02384 100 2S -0.01326 0.02695 -0.02517 0.24075 -0.00303 101 12 H 1S -0.00246 0.00741 -0.00510 -0.00904 -0.00793 102 2S -0.00333 0.01313 -0.01568 -0.02515 -0.02841 103 13 C 1S 0.01250 -0.02354 -0.04269 0.02954 0.03884 104 2S -0.02433 0.03980 0.08674 -0.05423 -0.07987 105 2PX 0.05305 -0.11362 -0.14651 0.10204 0.15101 106 2PY -0.02378 0.05001 0.09914 -0.03146 -0.05990 107 2PZ -0.03923 0.07931 0.13831 -0.06938 -0.09252 108 3S 0.00930 0.01814 0.08634 -0.11295 -0.09943 109 3PX 0.00931 -0.03451 -0.08055 0.05038 0.07010 110 3PY -0.00488 0.00853 0.05483 0.00413 -0.02521 111 3PZ -0.00594 0.02439 0.07526 -0.03299 -0.03482 112 4XX -0.00213 0.00319 -0.00623 -0.00424 -0.00682 113 4YY 0.00069 -0.00219 -0.00193 0.01004 0.00170 114 4ZZ -0.00060 0.00058 0.00417 -0.00135 0.01000 115 4XY 0.00337 -0.00623 -0.00484 -0.00288 0.00612 116 4XZ 0.00443 -0.00883 -0.00639 0.00589 0.00120 117 4YZ -0.00256 0.00459 0.00613 0.00226 -0.00224 118 14 H 1S 0.00832 -0.01858 -0.01157 0.00243 0.03483 119 2S 0.01288 -0.02369 -0.00279 0.01108 0.08425 120 15 H 1S 0.00792 -0.02369 -0.02677 0.00441 0.00953 121 2S 0.01211 -0.03000 -0.06960 0.00602 0.00575 122 16 C 1S -0.00187 0.00452 0.00290 -0.00978 -0.00497 123 2S 0.00486 -0.00924 -0.01169 0.01891 0.01166 124 2PX -0.00268 0.01217 0.01587 -0.00678 -0.01118 125 2PY 0.00986 -0.02594 -0.02943 0.03479 0.01199 126 2PZ 0.00286 -0.00840 -0.00832 0.00533 0.00900 127 3S -0.00390 -0.01093 0.01750 0.08170 0.03865 128 3PX 0.00100 0.00567 0.01496 -0.00183 -0.01231 129 3PY 0.00654 -0.02137 -0.01650 0.05321 0.01643 130 3PZ -0.00050 -0.00556 -0.00330 0.00791 0.00945 131 4XX 0.00020 -0.00051 0.00290 0.00128 0.00230 132 4YY -0.00053 0.00086 -0.00021 -0.00202 -0.00244 133 4ZZ -0.00032 0.00079 -0.00140 -0.00089 -0.00142 134 4XY 0.00129 -0.00291 -0.00461 0.00393 0.00429 135 4XZ -0.00019 0.00071 0.00101 -0.00055 -0.00065 136 4YZ -0.00090 0.00179 0.00474 -0.00234 -0.00258 137 17 H 1S -0.00400 0.01065 0.00788 -0.01044 -0.01464 138 2S -0.00548 0.01188 0.00427 -0.02107 -0.02892 139 18 H 1S -0.00203 0.00888 0.02411 -0.00484 -0.00174 140 2S -0.00284 0.00870 0.03119 -0.01345 -0.00252 141 19 O 1S -0.00019 -0.00114 0.00169 0.00106 0.00056 142 2S 0.00003 0.00175 -0.00714 -0.00299 -0.00535 143 2PX -0.00138 0.00859 -0.00723 -0.00761 -0.00553 144 2PY 0.00004 0.00064 -0.00415 -0.00761 -0.00339 145 2PZ -0.00020 0.00560 0.00813 0.00585 0.00567 146 3S 0.00213 0.00638 -0.00234 -0.00661 0.01290 147 3PX -0.00124 0.00945 -0.00687 -0.00747 -0.00099 148 3PY 0.00053 0.00104 0.00006 -0.00707 0.00142 149 3PZ -0.00087 0.00634 0.00493 0.00343 0.00114 150 4XX 0.00024 -0.00066 0.00021 0.00022 -0.00015 151 4YY -0.00017 -0.00029 -0.00086 -0.00009 -0.00120 152 4ZZ -0.00040 0.00017 -0.00180 -0.00054 -0.00166 153 4XY 0.00005 0.00030 0.00024 0.00011 0.00041 154 4XZ 0.00005 -0.00014 0.00062 0.00026 0.00041 155 4YZ 0.00001 0.00008 -0.00079 -0.00033 -0.00059 156 20 O 1S -0.00086 0.00348 -0.00873 -0.00063 -0.00199 157 2S 0.00224 -0.00651 0.01883 0.00084 0.00622 158 2PX 0.01186 -0.02131 0.07646 0.01692 0.03521 159 2PY 0.00216 -0.00272 0.00689 -0.00370 0.00322 160 2PZ 0.01176 -0.01620 0.06907 0.01998 0.04091 161 3S 0.00146 -0.01677 0.05076 0.00541 0.00299 162 3PX 0.00829 -0.01904 0.06638 0.01536 0.02831 163 3PY 0.00122 0.00006 0.00042 -0.00449 0.00370 164 3PZ 0.00999 -0.01248 0.06011 0.01976 0.04048 165 4XX -0.00002 0.00011 -0.00361 -0.00142 -0.00196 166 4YY -0.00012 0.00102 -0.00006 0.00088 0.00052 167 4ZZ 0.00018 0.00085 0.00105 -0.00005 0.00179 168 4XY -0.00045 0.00109 -0.00311 -0.00056 -0.00081 169 4XZ -0.00021 0.00075 -0.00244 -0.00031 -0.00115 170 4YZ -0.00044 0.00075 -0.00161 0.00010 -0.00113 171 21 C 1S 0.00025 0.00026 0.00136 -0.00015 0.00016 172 2S -0.00006 0.00034 -0.00336 -0.00054 0.00018 173 2PX -0.00108 0.00207 -0.00739 -0.00091 -0.00238 174 2PY -0.00068 0.00108 -0.00751 0.00107 -0.00084 175 2PZ 0.00007 0.00003 0.00724 0.00215 0.00456 176 3S -0.00128 -0.00122 -0.01088 0.00004 -0.00053 177 3PX -0.00068 -0.00013 -0.00127 -0.00021 -0.00392 178 3PY -0.00003 -0.00068 -0.00935 -0.00262 -0.00551 179 3PZ 0.00106 -0.00181 0.01790 0.00420 0.01282 180 4XX 0.00048 -0.00042 0.00238 0.00028 0.00103 181 4YY 0.00013 -0.00008 -0.00003 0.00012 0.00030 182 4ZZ -0.00039 0.00057 -0.00261 -0.00067 -0.00122 183 4XY 0.00036 -0.00077 0.00255 0.00083 0.00134 184 4XZ 0.00011 -0.00007 0.00005 -0.00024 0.00013 185 4YZ 0.00054 -0.00090 0.00280 0.00054 0.00144 186 22 H 1S 0.00160 -0.00198 0.01043 0.00156 0.00437 187 2S 0.00238 -0.00252 0.02210 0.00338 0.00786 188 23 H 1S -0.00138 0.00168 -0.00774 -0.00188 -0.00412 189 2S -0.00283 0.00407 -0.02170 -0.00691 -0.01858 36 37 38 39 40 36 3S 0.31802 37 3PX -0.03831 0.11477 38 3PY -0.01289 0.02644 0.06073 39 3PZ -0.03448 0.05046 0.00949 0.10187 40 4XX -0.00907 -0.00211 -0.00270 -0.00364 0.00135 41 4YY 0.00397 -0.00051 0.00646 -0.00111 -0.00047 42 4ZZ -0.00871 0.00204 -0.00220 0.00396 0.00016 43 4XY -0.00148 -0.00372 -0.00225 -0.00025 0.00013 44 4XZ -0.00416 0.00027 0.00184 0.00075 -0.00008 45 4YZ -0.00280 -0.00021 -0.00009 -0.00411 0.00041 46 4 C 1S -0.01034 0.00025 0.01005 -0.01403 0.00248 47 2S 0.03864 -0.00331 -0.02694 0.03782 -0.00538 48 2PX 0.01032 0.10267 0.01646 0.09177 -0.00891 49 2PY 0.05254 -0.00913 -0.00380 0.06936 -0.00235 50 2PZ -0.16316 0.06063 0.06381 -0.04825 0.00596 51 3S -0.02936 -0.00060 -0.01337 0.00584 -0.00138 52 3PX -0.01837 0.06815 0.01904 0.04184 -0.00479 53 3PY 0.00735 0.00812 0.00366 0.04059 -0.00224 54 3PZ -0.02739 0.03050 0.01546 0.00379 -0.00013 55 4XX -0.00337 0.00278 0.00138 0.00018 0.00028 56 4YY -0.00262 0.00162 0.00408 -0.00087 -0.00018 57 4ZZ 0.00717 -0.00463 -0.00327 -0.00351 0.00016 58 4XY 0.00320 0.00401 0.00027 0.00417 -0.00023 59 4XZ -0.00087 -0.00450 0.00020 -0.00251 0.00015 60 4YZ -0.01073 0.00186 -0.00055 -0.00324 0.00055 61 5 H 1S 0.03848 -0.00273 -0.00556 0.02945 -0.00002 62 2S 0.04646 -0.00107 -0.01425 0.04530 -0.00089 63 6 H 1S -0.05144 -0.00239 0.00751 -0.02121 0.00322 64 2S -0.05498 -0.00047 0.00843 -0.03908 0.00475 65 7 C 1S 0.00098 -0.00330 -0.00030 -0.00404 0.00028 66 2S -0.00737 0.00826 0.00323 0.00923 -0.00063 67 2PX 0.00709 0.01416 -0.01321 0.00078 -0.00025 68 2PY -0.00903 0.01745 -0.00081 0.02614 -0.00114 69 2PZ -0.00982 0.02768 -0.00950 0.00063 0.00002 70 3S -0.02211 0.00935 0.00883 0.00555 -0.00036 71 3PX 0.00103 0.01310 -0.00605 0.00970 -0.00088 72 3PY -0.00962 -0.00729 0.00353 0.00051 0.00054 73 3PZ -0.00936 0.01642 -0.00526 -0.00742 0.00062 74 4XX 0.00027 0.00107 -0.00073 -0.00014 -0.00006 75 4YY 0.00112 -0.00042 -0.00022 -0.00028 0.00004 76 4ZZ -0.00089 0.00008 0.00101 0.00050 0.00004 77 4XY 0.00044 -0.00363 -0.00123 -0.00344 0.00017 78 4XZ 0.00075 0.00255 -0.00087 0.00210 -0.00011 79 4YZ 0.00281 -0.00450 -0.00179 -0.00382 0.00022 80 8 H 1S 0.01054 -0.02224 0.00118 -0.01498 0.00075 81 2S 0.01274 -0.03698 -0.00148 -0.03038 0.00213 82 9 C 1S 0.00715 -0.00111 0.00262 0.00670 -0.00119 83 2S -0.00408 -0.00116 -0.00632 -0.01100 0.00221 84 2PX 0.00963 -0.06680 -0.02036 -0.06164 0.00280 85 2PY -0.00182 -0.01518 -0.00171 -0.02891 0.00257 86 2PZ 0.05192 -0.07054 -0.03140 -0.06445 0.00456 87 3S 0.02033 -0.02122 -0.02149 -0.02107 0.00229 88 3PX -0.00297 -0.03631 -0.01165 -0.04388 0.00299 89 3PY -0.00296 -0.02220 -0.00016 -0.02390 0.00194 90 3PZ 0.03067 -0.04590 -0.01934 -0.03734 0.00216 91 4XX 0.00839 -0.00321 -0.00323 -0.00528 -0.00011 92 4YY -0.00304 0.00146 0.00141 0.00200 -0.00011 93 4ZZ -0.00393 0.00022 0.00186 0.00185 0.00018 94 4XY 0.00020 -0.00169 0.00191 -0.00187 -0.00002 95 4XZ 0.00520 -0.00548 -0.00237 -0.00373 -0.00011 96 4YZ 0.00187 -0.00266 0.00051 0.00002 0.00004 97 10 H 1S -0.03266 0.02261 0.01165 0.00882 0.00020 98 2S -0.03945 0.04220 0.01808 0.03071 -0.00136 99 11 H 1S 0.11352 -0.00302 0.08677 -0.01219 -0.00838 100 2S 0.03021 0.00731 0.07560 0.00633 -0.00615 101 12 H 1S 0.00618 -0.00750 0.00885 -0.00741 0.00003 102 2S 0.01622 -0.01710 0.00180 -0.02120 0.00000 103 13 C 1S 0.00125 -0.00287 0.00512 0.00424 -0.00301 104 2S 0.01335 0.01512 -0.01521 -0.01547 0.00484 105 2PX -0.07879 -0.05757 0.01085 0.05668 0.00690 106 2PY 0.02982 0.04474 -0.00972 -0.02602 0.00490 107 2PZ 0.08441 0.04041 -0.01903 -0.02853 0.00706 108 3S -0.01831 0.00015 -0.02641 -0.02205 0.00736 109 3PX -0.01305 -0.03327 0.00301 0.02350 0.00270 110 3PY -0.00187 0.02700 -0.00011 -0.00423 0.00268 111 3PZ 0.01827 0.02579 -0.00351 -0.00628 0.00352 112 4XX 0.00596 -0.00533 -0.00288 -0.00520 0.00069 113 4YY -0.00174 0.00023 0.00371 0.00150 -0.00037 114 4ZZ -0.00250 0.00431 0.00064 0.00519 -0.00048 115 4XY -0.00431 -0.00260 -0.00260 0.00307 0.00041 116 4XZ -0.00706 -0.00300 0.00083 0.00034 0.00046 117 4YZ 0.00449 0.00274 0.00152 -0.00026 0.00011 118 14 H 1S -0.04269 0.00429 0.00251 0.01824 -0.00256 119 2S -0.04930 0.02140 0.00952 0.04037 -0.00468 120 15 H 1S -0.00775 -0.02680 -0.01402 0.00319 0.00908 121 2S 0.00112 -0.04476 -0.01816 -0.00987 0.00752 122 16 C 1S 0.00067 0.00077 -0.00307 -0.00549 0.00047 123 2S -0.00689 -0.00473 0.00891 0.01077 -0.00101 124 2PX -0.01443 0.01782 0.02388 -0.02873 0.00038 125 2PY -0.02605 -0.01865 0.01200 0.01719 -0.00288 126 2PZ -0.01326 -0.00816 -0.00982 0.00670 -0.00090 127 3S -0.01253 0.01982 0.03097 0.03872 -0.00246 128 3PX -0.01099 0.01335 0.01264 -0.01660 -0.00012 129 3PY -0.01853 -0.00366 0.01606 0.01299 -0.00216 130 3PZ -0.00910 -0.00399 -0.00081 0.00640 -0.00046 131 4XX -0.00104 0.00344 0.00004 0.00097 -0.00006 132 4YY 0.00050 -0.00164 -0.00048 -0.00048 0.00012 133 4ZZ 0.00066 -0.00144 0.00039 -0.00163 0.00012 134 4XY -0.00102 -0.00231 0.00007 0.00234 0.00016 135 4XZ 0.00037 0.00103 0.00076 -0.00093 0.00002 136 4YZ 0.00232 0.00202 -0.00063 -0.00069 0.00025 137 17 H 1S 0.01525 0.00230 0.00399 -0.00945 0.00158 138 2S 0.01540 -0.00670 0.00030 -0.02040 0.00254 139 18 H 1S -0.00848 0.02236 0.01112 -0.01169 -0.00044 140 2S -0.00446 0.02870 0.00360 -0.01171 -0.00081 141 19 O 1S 0.00667 0.00085 -0.00316 0.00068 -0.00009 142 2S -0.01636 -0.00403 0.00709 -0.00509 0.00031 143 2PX -0.01205 -0.01227 0.01430 -0.00721 0.00067 144 2PY -0.01211 -0.00639 -0.00171 -0.00693 0.00026 145 2PZ -0.00821 -0.00382 0.01312 0.01263 -0.00002 146 3S -0.01710 -0.00192 0.00794 0.00884 -0.00036 147 3PX -0.00385 -0.01132 0.00919 -0.00293 0.00025 148 3PY -0.00926 -0.00301 -0.00092 -0.00236 0.00006 149 3PZ -0.00688 -0.00573 0.01149 0.00747 0.00007 150 4XX -0.00102 0.00048 0.00015 -0.00004 0.00006 151 4YY -0.00025 -0.00062 -0.00008 -0.00132 0.00002 152 4ZZ 0.00128 -0.00159 -0.00068 -0.00120 0.00004 153 4XY -0.00057 0.00002 0.00045 0.00031 -0.00001 154 4XZ 0.00010 0.00076 -0.00008 0.00043 0.00000 155 4YZ -0.00013 -0.00066 0.00020 -0.00039 0.00005 156 20 O 1S -0.00108 -0.00056 0.00515 -0.00590 -0.00014 157 2S 0.00914 0.00307 -0.01312 0.01140 0.00041 158 2PX -0.07267 0.05132 0.03427 0.04480 0.00489 159 2PY -0.03659 -0.01297 -0.00796 0.02236 0.00060 160 2PZ -0.12249 0.04056 0.05982 0.05636 0.00346 161 3S -0.01438 0.01288 -0.01033 0.02353 0.00009 162 3PX -0.06262 0.04289 0.02957 0.03648 0.00300 163 3PY -0.02154 -0.01033 -0.00639 0.01455 0.00032 164 3PZ -0.08936 0.03619 0.04464 0.04905 0.00237 165 4XX -0.00039 -0.00204 -0.00030 -0.00148 0.00029 166 4YY 0.00297 0.00123 0.00072 -0.00117 -0.00013 167 4ZZ 0.00103 0.00104 -0.00026 0.00072 -0.00015 168 4XY 0.00252 -0.00224 -0.00114 -0.00149 -0.00021 169 4XZ -0.00002 -0.00175 0.00020 -0.00079 0.00005 170 4YZ 0.00450 -0.00101 -0.00181 -0.00153 -0.00018 171 21 C 1S -0.00419 0.00010 0.00054 0.00091 0.00019 172 2S 0.00365 0.00107 0.00172 -0.00439 -0.00027 173 2PX 0.01184 0.00104 0.00003 -0.01206 -0.00069 174 2PY 0.00685 -0.00035 0.00553 -0.00634 -0.00041 175 2PZ 0.00597 0.00527 -0.00625 0.00581 -0.00039 176 3S 0.00439 -0.00164 0.00135 -0.00770 -0.00040 177 3PX -0.00240 0.00021 0.00343 -0.00318 0.00035 178 3PY -0.00407 -0.00577 0.00180 -0.00554 0.00022 179 3PZ -0.01250 0.01009 0.00615 0.01234 -0.00006 180 4XX -0.00389 0.00120 0.00208 0.00178 0.00025 181 4YY -0.00108 -0.00037 0.00031 0.00057 -0.00005 182 4ZZ 0.00517 -0.00101 -0.00271 -0.00227 -0.00018 183 4XY -0.00119 0.00217 0.00108 0.00121 0.00006 184 4XZ -0.00127 -0.00026 0.00014 0.00085 0.00007 185 4YZ -0.00448 0.00182 0.00117 0.00203 0.00014 186 22 H 1S -0.01721 0.00329 0.00795 0.01004 0.00089 187 2S -0.02997 0.00808 0.01450 0.01800 0.00148 188 23 H 1S 0.01934 -0.00151 -0.01079 -0.00686 -0.00065 189 2S 0.03529 -0.01103 -0.02151 -0.01681 -0.00053 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00075 0.00133 43 4XY -0.00021 0.00018 0.00048 44 4XZ 0.00035 0.00008 0.00000 0.00093 45 4YZ -0.00018 -0.00004 -0.00023 -0.00006 0.00070 46 4 C 1S 0.00155 -0.00420 -0.00156 0.00213 0.00421 47 2S -0.00326 0.00722 0.00308 -0.00392 -0.00841 48 2PX -0.00029 0.00639 -0.00408 0.01036 -0.00519 49 2PY -0.01207 0.00851 -0.00039 -0.00293 0.00337 50 2PZ 0.00177 0.00443 -0.00526 0.00377 0.00905 51 3S -0.00533 0.00809 0.00240 -0.00251 -0.00507 52 3PX -0.00010 0.00510 -0.00298 0.00777 -0.00133 53 3PY -0.00298 0.00382 0.00025 -0.00015 -0.00007 54 3PZ 0.00079 0.00264 -0.00203 0.00296 0.00156 55 4XX -0.00007 -0.00011 -0.00022 0.00008 0.00039 56 4YY 0.00092 -0.00041 -0.00008 0.00025 -0.00012 57 4ZZ -0.00064 0.00009 0.00007 -0.00026 0.00036 58 4XY 0.00014 -0.00024 0.00000 -0.00021 -0.00020 59 4XZ 0.00047 -0.00039 0.00021 0.00031 -0.00003 60 4YZ -0.00035 0.00029 0.00002 -0.00030 0.00041 61 5 H 1S -0.00252 0.00058 -0.00017 0.00004 0.00108 62 2S -0.00366 0.00156 0.00008 -0.00012 0.00044 63 6 H 1S -0.00541 0.00600 -0.00051 -0.00386 0.00430 64 2S -0.00514 0.00363 -0.00146 -0.00294 0.00652 65 7 C 1S -0.00028 -0.00012 -0.00035 -0.00057 -0.00037 66 2S 0.00069 0.00049 0.00033 0.00099 0.00050 67 2PX -0.00033 0.00271 0.00141 0.00597 0.00158 68 2PY 0.00144 -0.00129 0.00105 -0.00142 0.00048 69 2PZ -0.00043 0.00302 0.00092 0.00631 0.00136 70 3S 0.00237 0.00044 0.00033 0.00273 0.00138 71 3PX -0.00035 0.00259 0.00053 0.00453 0.00045 72 3PY 0.00129 -0.00181 0.00017 -0.00163 0.00028 73 3PZ -0.00039 0.00207 0.00059 0.00439 0.00126 74 4XX -0.00006 0.00011 -0.00006 0.00016 0.00001 75 4YY 0.00000 -0.00004 0.00004 0.00005 0.00004 76 4ZZ 0.00000 -0.00007 -0.00007 -0.00027 -0.00010 77 4XY -0.00013 0.00007 0.00010 0.00028 0.00013 78 4XZ 0.00006 -0.00004 0.00009 -0.00002 0.00001 79 4YZ -0.00008 -0.00005 0.00013 0.00017 0.00013 80 8 H 1S -0.00032 -0.00040 -0.00020 -0.00071 -0.00014 81 2S -0.00059 -0.00141 0.00002 -0.00159 0.00009 82 9 C 1S 0.00031 -0.00079 -0.00025 -0.00155 -0.00052 83 2S -0.00170 0.00089 0.00108 0.00396 0.00126 84 2PX -0.00228 0.00196 0.00260 0.00702 0.00284 85 2PY -0.00277 0.00190 -0.00084 0.00398 -0.00033 86 2PZ -0.00087 -0.00147 0.00275 0.00337 0.00283 87 3S -0.00371 0.00150 0.00194 0.00523 0.00089 88 3PX -0.00215 0.00160 0.00122 0.00477 0.00263 89 3PY 0.00008 -0.00042 -0.00012 0.00252 0.00075 90 3PZ -0.00093 -0.00008 0.00190 0.00339 0.00109 91 4XX -0.00002 -0.00015 -0.00005 -0.00026 0.00014 92 4YY 0.00018 0.00004 -0.00003 0.00012 -0.00001 93 4ZZ -0.00005 0.00002 0.00000 -0.00011 -0.00014 94 4XY 0.00010 -0.00014 -0.00002 -0.00016 -0.00001 95 4XZ 0.00004 -0.00022 0.00016 -0.00023 0.00006 96 4YZ 0.00019 -0.00036 -0.00002 -0.00047 -0.00006 97 10 H 1S -0.00172 0.00265 -0.00062 0.00335 -0.00055 98 2S -0.00082 0.00290 -0.00088 0.00164 -0.00155 99 11 H 1S 0.01634 -0.00970 -0.00294 0.00195 -0.00193 100 2S 0.01547 -0.00749 -0.00222 0.00326 -0.00199 101 12 H 1S 0.00078 -0.00025 -0.00060 0.00019 -0.00046 102 2S 0.00151 -0.00121 -0.00074 0.00014 -0.00050 103 13 C 1S 0.00152 -0.00045 0.00268 0.00424 -0.00254 104 2S -0.00336 -0.00021 -0.00520 -0.00790 0.00490 105 2PX 0.00296 -0.00146 0.00478 0.00515 -0.00639 106 2PY -0.00942 0.00199 0.00389 -0.00539 -0.00200 107 2PZ -0.00237 -0.01051 -0.00544 -0.00062 0.00306 108 3S -0.00711 0.00066 -0.00478 -0.01019 0.00600 109 3PX 0.00232 -0.00185 0.00237 0.00209 -0.00362 110 3PY -0.00354 0.00038 0.00166 -0.00317 -0.00065 111 3PZ -0.00166 -0.00397 -0.00262 0.00003 0.00136 112 4XX -0.00031 -0.00048 0.00024 0.00000 0.00003 113 4YY 0.00085 -0.00031 -0.00021 0.00028 0.00005 114 4ZZ -0.00037 0.00078 0.00019 -0.00015 -0.00036 115 4XY -0.00026 0.00010 0.00020 0.00005 -0.00015 116 4XZ 0.00015 0.00002 0.00020 0.00022 -0.00004 117 4YZ 0.00014 -0.00047 -0.00025 0.00008 0.00003 118 14 H 1S -0.00269 0.00791 0.00211 -0.00375 -0.00098 119 2S -0.00208 0.00849 0.00253 -0.00082 -0.00283 120 15 H 1S -0.00247 -0.00320 0.00111 -0.00094 -0.00127 121 2S -0.00184 -0.00276 0.00255 0.00191 -0.00142 122 16 C 1S -0.00143 0.00053 0.00093 0.00006 -0.00064 123 2S 0.00324 -0.00125 -0.00173 -0.00013 0.00122 124 2PX -0.00081 0.00175 0.00065 0.00150 -0.00066 125 2PY 0.00805 -0.00211 -0.00627 0.00189 0.00405 126 2PZ 0.00076 -0.00044 -0.00062 -0.00117 0.00038 127 3S 0.00585 -0.00262 -0.00247 -0.00095 0.00080 128 3PX 0.00013 0.00058 0.00023 0.00058 -0.00034 129 3PY 0.00551 -0.00111 -0.00285 0.00257 0.00139 130 3PZ 0.00039 0.00007 -0.00043 -0.00070 -0.00007 131 4XX -0.00011 0.00016 0.00021 0.00011 -0.00009 132 4YY 0.00008 -0.00010 -0.00028 -0.00025 0.00020 133 4ZZ -0.00024 0.00004 0.00016 0.00001 -0.00013 134 4XY 0.00017 -0.00014 0.00009 0.00011 -0.00019 135 4XZ -0.00004 0.00008 0.00002 0.00009 0.00000 136 4YZ -0.00010 -0.00028 -0.00011 0.00003 0.00008 137 17 H 1S -0.00149 -0.00042 0.00088 0.00004 -0.00047 138 2S -0.00246 -0.00047 0.00078 0.00028 -0.00048 139 18 H 1S -0.00103 0.00158 0.00091 0.00023 -0.00040 140 2S -0.00204 0.00284 0.00120 0.00120 -0.00008 141 19 O 1S -0.00007 -0.00017 0.00011 -0.00009 0.00002 142 2S 0.00009 0.00040 -0.00025 0.00036 0.00004 143 2PX 0.00003 -0.00016 -0.00121 -0.00187 -0.00076 144 2PY -0.00072 0.00072 -0.00066 0.00078 -0.00013 145 2PZ 0.00107 -0.00087 -0.00055 -0.00320 -0.00079 146 3S -0.00018 0.00073 -0.00031 0.00037 -0.00033 147 3PX 0.00004 -0.00040 -0.00090 -0.00189 -0.00074 148 3PY -0.00073 0.00085 -0.00058 0.00088 -0.00014 149 3PZ 0.00081 -0.00100 -0.00051 -0.00313 -0.00068 150 4XX 0.00000 0.00007 0.00002 0.00015 0.00002 151 4YY -0.00001 0.00004 -0.00003 0.00009 0.00002 152 4ZZ 0.00001 -0.00011 0.00003 -0.00015 -0.00001 153 4XY 0.00003 -0.00002 -0.00002 -0.00009 -0.00003 154 4XZ 0.00001 -0.00001 0.00003 -0.00002 0.00000 155 4YZ 0.00000 0.00002 -0.00001 0.00000 -0.00001 156 20 O 1S 0.00030 0.00013 0.00009 0.00014 0.00009 157 2S -0.00063 -0.00025 -0.00031 -0.00020 -0.00022 158 2PX -0.00105 0.00019 -0.00141 0.00080 -0.00046 159 2PY -0.00025 -0.00007 -0.00008 -0.00002 -0.00036 160 2PZ 0.00007 0.00117 -0.00060 0.00137 -0.00048 161 3S -0.00065 0.00050 -0.00094 -0.00106 0.00041 162 3PX -0.00057 0.00050 -0.00124 0.00013 -0.00028 163 3PY -0.00010 -0.00027 0.00015 -0.00035 -0.00038 164 3PZ 0.00022 0.00048 -0.00066 0.00035 -0.00077 165 4XX -0.00011 -0.00001 0.00009 0.00026 0.00004 166 4YY 0.00008 -0.00001 -0.00002 0.00006 -0.00002 167 4ZZ 0.00000 -0.00001 -0.00003 -0.00009 -0.00010 168 4XY 0.00003 0.00002 0.00002 0.00002 -0.00003 169 4XZ 0.00005 -0.00008 0.00007 -0.00009 0.00001 170 4YZ 0.00005 -0.00011 0.00001 -0.00018 0.00001 171 21 C 1S 0.00011 -0.00013 -0.00001 -0.00031 0.00002 172 2S -0.00014 0.00063 -0.00017 0.00102 -0.00002 173 2PX 0.00013 0.00055 -0.00015 0.00053 0.00008 174 2PY 0.00016 0.00011 0.00030 0.00031 0.00010 175 2PZ 0.00021 0.00007 -0.00034 0.00018 -0.00021 176 3S 0.00008 0.00088 -0.00014 0.00215 -0.00004 177 3PX 0.00019 -0.00033 -0.00001 -0.00071 0.00001 178 3PY -0.00015 0.00015 0.00014 0.00032 0.00012 179 3PZ 0.00018 0.00030 -0.00058 0.00027 -0.00048 180 4XX -0.00003 -0.00006 -0.00003 -0.00014 -0.00005 181 4YY 0.00003 0.00001 0.00004 -0.00002 0.00000 182 4ZZ -0.00001 0.00000 0.00003 0.00007 0.00003 183 4XY -0.00002 0.00004 0.00001 0.00008 0.00002 184 4XZ -0.00001 -0.00002 0.00003 -0.00004 -0.00001 185 4YZ -0.00005 0.00007 -0.00003 0.00014 0.00000 186 22 H 1S -0.00014 -0.00027 -0.00012 -0.00054 -0.00019 187 2S 0.00005 -0.00087 -0.00028 -0.00200 -0.00042 188 23 H 1S -0.00001 0.00019 0.00000 0.00050 0.00011 189 2S -0.00024 -0.00051 0.00061 -0.00062 0.00069 46 47 48 49 50 46 4 C 1S 2.05295 47 2S -0.06159 0.32502 48 2PX -0.00049 0.00181 0.36342 49 2PY -0.00058 -0.00024 0.00151 0.41333 50 2PZ -0.00130 -0.00659 -0.02985 0.00095 0.39763 51 3S -0.16162 0.24439 -0.00226 -0.01211 0.04594 52 3PX 0.00325 -0.00817 0.22331 0.00820 0.04473 53 3PY -0.00170 0.01285 0.02257 0.13591 -0.00025 54 3PZ -0.00709 0.02649 0.04745 0.01027 0.12398 55 4XX -0.01249 -0.01250 0.00081 0.00324 0.00346 56 4YY -0.01692 -0.00306 0.00075 -0.01254 0.00402 57 4ZZ -0.01742 -0.00227 -0.00578 0.01285 -0.00211 58 4XY 0.00128 -0.00234 0.00055 -0.00143 -0.00882 59 4XZ 0.00374 -0.00798 -0.00169 -0.00794 -0.00536 60 4YZ -0.00184 0.00294 -0.00999 0.00054 0.01344 61 5 H 1S 0.01244 -0.02532 0.00577 0.04281 -0.02158 62 2S 0.01478 -0.02492 0.02260 0.08391 -0.04709 63 6 H 1S -0.06072 0.11399 -0.11467 0.13274 0.19842 64 2S -0.01370 0.02633 -0.10653 0.11775 0.18450 65 7 C 1S -0.00108 0.00300 -0.01070 -0.00246 -0.00776 66 2S 0.00161 -0.00286 0.02641 0.00472 0.01443 67 2PX 0.00376 -0.00775 0.07710 0.01632 0.04685 68 2PY 0.00055 -0.00089 -0.00726 -0.00548 0.00141 69 2PZ 0.00436 -0.00757 0.08493 0.01602 0.04887 70 3S 0.00590 -0.02381 0.03580 0.00766 0.05508 71 3PX 0.00210 -0.00064 0.07322 0.02079 0.03158 72 3PY 0.00130 -0.00889 -0.03409 -0.00983 0.00181 73 3PZ 0.00272 -0.00977 0.05452 0.00599 0.04597 74 4XX 0.00004 0.00004 0.00225 0.00072 0.00086 75 4YY -0.00011 0.00013 0.00039 -0.00063 0.00070 76 4ZZ -0.00034 0.00064 -0.00370 -0.00032 -0.00267 77 4XY 0.00023 -0.00065 0.00021 0.00009 0.00080 78 4XZ 0.00011 0.00006 -0.00009 0.00044 -0.00056 79 4YZ 0.00014 -0.00084 -0.00035 -0.00013 0.00088 80 8 H 1S -0.00059 -0.00037 -0.01572 -0.00209 -0.00769 81 2S -0.00095 -0.00234 -0.04505 -0.01334 -0.01188 82 9 C 1S -0.00166 0.00116 -0.00417 -0.00083 -0.00393 83 2S 0.00180 -0.00603 0.01243 -0.00014 0.01722 84 2PX 0.00484 -0.01381 0.01314 0.00385 0.02143 85 2PY 0.00044 -0.00088 0.00840 0.00408 0.00208 86 2PZ 0.00667 -0.02033 -0.00036 -0.00085 0.02030 87 3S 0.00494 0.00652 0.02669 0.01264 -0.00770 88 3PX 0.00487 -0.01780 0.01832 0.00410 0.04008 89 3PY 0.00262 -0.01394 -0.00432 -0.00275 0.02388 90 3PZ 0.00711 -0.00705 0.01505 0.00149 0.00365 91 4XX 0.00003 -0.00027 -0.00261 -0.00023 0.00025 92 4YY -0.00020 -0.00036 0.00225 -0.00039 0.00211 93 4ZZ -0.00108 0.00088 -0.00295 0.00001 -0.00330 94 4XY -0.00006 -0.00018 -0.00513 -0.00105 -0.00184 95 4XZ -0.00025 0.00052 -0.00627 -0.00017 -0.00396 96 4YZ 0.00004 -0.00038 -0.00560 -0.00101 -0.00269 97 10 H 1S -0.00134 0.00451 0.02322 0.00432 0.00548 98 2S -0.00290 0.01156 0.03415 0.00322 -0.00539 99 11 H 1S 0.01176 -0.02412 -0.00317 -0.03566 0.02586 100 2S 0.01270 -0.02431 0.00518 -0.07156 0.04315 101 12 H 1S -0.00846 0.01861 0.00228 -0.03517 -0.00159 102 2S -0.01192 0.02565 -0.00235 -0.06907 -0.01111 103 13 C 1S -0.00305 0.00575 0.00984 0.00204 -0.00884 104 2S 0.00635 -0.01554 -0.02420 -0.00661 0.02326 105 2PX -0.00777 0.02085 -0.00549 0.00340 -0.04204 106 2PY 0.00155 -0.00401 -0.00748 0.00340 0.00449 107 2PZ 0.01196 -0.03063 -0.02622 -0.01198 0.03203 108 3S 0.00750 -0.01400 -0.07522 0.00794 0.02501 109 3PX -0.00543 0.01340 -0.00468 -0.01097 -0.04154 110 3PY 0.00353 -0.00822 -0.02125 0.00359 0.01209 111 3PZ 0.00712 -0.01495 -0.00469 -0.00310 0.02263 112 4XX 0.00035 -0.00105 -0.00701 -0.00037 -0.00253 113 4YY 0.00060 -0.00149 -0.00107 -0.00165 0.00323 114 4ZZ -0.00191 0.00375 0.00889 0.00371 -0.00403 115 4XY -0.00038 0.00100 -0.00092 0.00163 -0.00299 116 4XZ 0.00061 -0.00129 -0.00322 -0.00165 0.00343 117 4YZ 0.00035 -0.00111 0.00104 -0.00042 0.00227 118 14 H 1S -0.00783 0.01867 0.02626 0.01469 -0.01847 119 2S -0.01119 0.02695 0.07036 0.02200 -0.02826 120 15 H 1S 0.00180 -0.00304 -0.03513 -0.00229 -0.01179 121 2S 0.00193 -0.00332 -0.02804 0.00224 -0.00876 122 16 C 1S -0.00255 0.00488 0.00701 -0.00338 -0.00234 123 2S 0.00450 -0.00822 -0.01812 0.00651 0.00174 124 2PX -0.00594 0.00885 0.02339 -0.01768 0.00414 125 2PY 0.00383 -0.00886 0.00961 -0.01111 0.02805 126 2PZ 0.00447 -0.00850 -0.02134 0.01545 -0.00445 127 3S 0.01239 -0.02380 -0.03196 0.02460 0.01170 128 3PX -0.00426 0.00667 0.00827 -0.02101 0.00360 129 3PY 0.00323 -0.00794 0.02328 -0.00675 0.02893 130 3PZ 0.00227 -0.00422 -0.00672 0.00990 -0.00122 131 4XX 0.00011 -0.00014 0.00125 0.00142 0.00014 132 4YY -0.00015 0.00033 -0.00210 -0.00189 -0.00001 133 4ZZ -0.00016 0.00008 0.00036 0.00085 -0.00041 134 4XY -0.00017 0.00068 -0.00066 -0.00031 -0.00102 135 4XZ -0.00032 0.00060 0.00105 -0.00122 0.00071 136 4YZ 0.00015 -0.00067 -0.00010 -0.00100 0.00102 137 17 H 1S -0.00060 0.00042 -0.00060 -0.00279 -0.00086 138 2S -0.00114 0.00021 0.00570 -0.00476 0.00526 139 18 H 1S -0.00102 0.00114 0.00866 0.00113 0.00058 140 2S -0.00141 0.00203 0.03327 0.00638 0.01036 141 19 O 1S 0.00034 -0.00021 -0.00091 -0.00027 -0.00033 142 2S 0.00025 -0.00066 0.00069 -0.00111 0.00168 143 2PX -0.00113 0.00233 -0.02201 0.00000 -0.01268 144 2PY 0.00055 -0.00150 0.00693 0.00366 0.00152 145 2PZ -0.00240 0.00417 -0.03232 -0.00287 -0.01575 146 3S -0.00485 0.00595 0.01290 0.00739 -0.00363 147 3PX -0.00171 0.00402 -0.02126 0.00009 -0.01619 148 3PY -0.00120 0.00028 0.01452 0.00542 0.00369 149 3PZ -0.00280 0.00377 -0.03616 -0.00412 -0.01666 150 4XX 0.00056 -0.00029 0.00166 -0.00010 0.00124 151 4YY 0.00027 -0.00029 0.00077 -0.00043 0.00086 152 4ZZ 0.00046 -0.00017 -0.00328 -0.00101 -0.00150 153 4XY -0.00007 0.00010 -0.00054 0.00006 -0.00052 154 4XZ 0.00002 0.00004 -0.00066 -0.00003 -0.00027 155 4YZ -0.00015 -0.00002 -0.00029 -0.00002 -0.00001 156 20 O 1S -0.00040 0.00200 -0.00489 0.00056 -0.00286 157 2S 0.00128 -0.00313 0.01313 -0.00158 0.00446 158 2PX 0.00145 -0.01408 0.02667 -0.00201 0.01632 159 2PY -0.00063 -0.00135 -0.00380 -0.00520 -0.00397 160 2PZ -0.00076 -0.01552 0.01281 -0.00611 0.00088 161 3S -0.00103 -0.01030 0.02306 -0.00010 0.02535 162 3PX 0.00039 -0.01018 0.01761 -0.00162 0.01472 163 3PY 0.00000 0.00126 -0.01021 -0.00464 -0.01007 164 3PZ -0.00082 -0.00899 0.00594 -0.00456 -0.00417 165 4XX 0.00012 -0.00036 -0.00019 -0.00038 0.00001 166 4YY -0.00014 0.00039 0.00186 0.00006 0.00012 167 4ZZ -0.00027 0.00128 -0.00068 0.00004 -0.00171 168 4XY -0.00006 0.00070 -0.00058 0.00022 -0.00102 169 4XZ -0.00015 0.00023 -0.00269 -0.00004 -0.00095 170 4YZ -0.00001 0.00071 -0.00168 0.00013 -0.00027 171 21 C 1S -0.00072 0.00109 -0.00529 -0.00079 -0.00101 172 2S 0.00082 -0.00268 0.01526 0.00269 0.00301 173 2PX 0.00078 -0.00179 0.00747 0.00258 -0.00085 174 2PY -0.00006 0.00006 -0.00211 0.00006 -0.00269 175 2PZ 0.00245 -0.00481 0.01834 -0.00051 0.00020 176 3S 0.00366 -0.00335 0.02866 -0.00113 0.00505 177 3PX 0.00268 -0.00128 -0.01957 -0.00338 -0.00694 178 3PY -0.00043 0.00053 -0.00582 -0.00006 0.00040 179 3PZ 0.00078 -0.00293 0.02266 -0.00256 0.00026 180 4XX -0.00053 0.00014 -0.00228 -0.00049 -0.00053 181 4YY -0.00012 0.00013 -0.00077 -0.00021 -0.00049 182 4ZZ 0.00020 0.00017 0.00155 0.00044 0.00020 183 4XY -0.00003 -0.00031 0.00151 0.00008 0.00085 184 4XZ -0.00029 0.00019 -0.00150 -0.00022 -0.00060 185 4YZ -0.00003 -0.00053 0.00179 -0.00002 0.00096 186 22 H 1S -0.00099 0.00045 -0.00894 -0.00193 -0.00135 187 2S -0.00074 0.00026 -0.03015 -0.00613 -0.01032 188 23 H 1S 0.00160 -0.00231 0.01194 0.00234 0.00200 189 2S 0.00222 -0.00037 -0.02024 0.00634 0.00005 51 52 53 54 55 51 3S 0.24265 52 3PX 0.00217 0.15165 53 3PY -0.00679 0.01692 0.05598 54 3PZ 0.02019 0.04905 0.01029 0.06053 55 4XX -0.00820 0.00108 0.00054 0.00025 0.00073 56 4YY -0.00264 0.00106 -0.00293 0.00081 0.00010 57 4ZZ -0.00056 -0.00318 0.00274 -0.00107 0.00023 58 4XY -0.00482 -0.00137 0.00037 -0.00252 0.00014 59 4XZ -0.00661 -0.00143 -0.00264 -0.00247 0.00008 60 4YZ 0.00580 -0.00390 -0.00027 0.00193 0.00002 61 5 H 1S -0.06095 -0.00055 0.02087 0.00389 0.00091 62 2S -0.06667 0.00458 0.03652 0.00403 0.00158 63 6 H 1S 0.11578 -0.04013 0.03895 0.05657 -0.00180 64 2S 0.05405 -0.03440 0.02731 0.04068 0.00105 65 7 C 1S -0.00067 -0.00772 0.00063 -0.00504 -0.00006 66 2S -0.00074 0.01819 0.00174 0.00986 0.00021 67 2PX -0.02260 0.06760 0.02086 0.04932 -0.00010 68 2PY -0.01521 -0.01246 -0.00247 -0.00029 0.00040 69 2PZ -0.02336 0.07823 0.02594 0.04854 0.00031 70 3S -0.02230 0.03454 0.00907 0.02589 0.00075 71 3PX -0.01468 0.05820 0.01998 0.03717 -0.00007 72 3PY -0.00899 -0.02674 -0.00699 -0.01055 0.00014 73 3PZ -0.01220 0.05317 0.01335 0.03478 0.00037 74 4XX -0.00077 0.00221 0.00093 0.00121 0.00002 75 4YY 0.00033 0.00014 -0.00067 0.00057 0.00000 76 4ZZ 0.00091 -0.00317 -0.00010 -0.00225 -0.00002 77 4XY 0.00060 0.00114 -0.00032 0.00015 -0.00009 78 4XZ -0.00226 0.00002 0.00093 0.00080 0.00003 79 4YZ 0.00037 0.00042 -0.00087 0.00063 -0.00009 80 8 H 1S 0.01335 -0.01325 -0.00866 -0.00929 -0.00039 81 2S 0.01742 -0.03320 -0.01744 -0.01864 -0.00061 82 9 C 1S 0.00370 -0.00603 -0.00447 -0.00518 -0.00066 83 2S -0.00316 0.01418 0.00325 0.01227 0.00061 84 2PX 0.01188 0.02801 -0.00273 0.01204 -0.00165 85 2PY 0.01005 0.01609 0.00836 0.00312 0.00002 86 2PZ -0.00190 0.01598 -0.01338 0.01789 -0.00129 87 3S 0.00822 0.02428 0.00305 0.01346 -0.00039 88 3PX 0.00963 0.02841 -0.00389 0.01606 -0.00034 89 3PY -0.00629 0.00541 -0.00101 0.00735 0.00002 90 3PZ 0.00077 0.01968 -0.00403 0.01213 -0.00117 91 4XX -0.00236 -0.00087 -0.00058 0.00141 -0.00008 92 4YY -0.00038 0.00146 0.00027 0.00071 0.00003 93 4ZZ 0.00305 -0.00289 -0.00024 -0.00319 0.00001 94 4XY 0.00173 -0.00372 -0.00116 -0.00274 -0.00002 95 4XZ -0.00070 -0.00418 -0.00096 -0.00185 -0.00020 96 4YZ 0.00044 -0.00507 -0.00192 -0.00279 -0.00003 97 10 H 1S 0.00830 0.01882 0.01311 0.00260 0.00069 98 2S 0.00979 0.02115 0.01617 -0.00043 0.00069 99 11 H 1S -0.05311 0.00106 -0.00119 0.01394 -0.00060 100 2S -0.04920 0.00731 -0.00799 0.01956 -0.00026 101 12 H 1S 0.05301 -0.00003 -0.03213 0.00200 -0.00044 102 2S 0.05812 -0.00482 -0.04574 -0.00257 -0.00116 103 13 C 1S 0.00498 0.00820 0.00493 -0.00282 -0.00098 104 2S -0.00999 -0.01797 -0.00985 0.00389 0.00167 105 2PX -0.01023 -0.01466 0.01903 0.00188 -0.00169 106 2PY 0.01175 -0.00638 0.00543 -0.00909 0.00109 107 2PZ -0.03447 -0.02450 -0.03375 0.01131 0.00327 108 3S 0.01485 -0.05353 -0.01987 -0.01205 0.00211 109 3PX -0.00859 -0.01246 0.00465 -0.00424 -0.00127 110 3PY -0.00719 -0.01460 0.00667 -0.00407 0.00098 111 3PZ -0.00785 -0.00631 -0.01511 0.00469 0.00182 112 4XX -0.00105 -0.00469 -0.00163 -0.00118 -0.00005 113 4YY -0.00246 -0.00025 -0.00015 0.00103 0.00005 114 4ZZ 0.00364 0.00503 0.00307 -0.00062 -0.00008 115 4XY -0.00146 -0.00170 0.00118 -0.00004 -0.00004 116 4XZ -0.00118 -0.00144 0.00020 0.00109 0.00001 117 4YZ -0.00088 0.00045 -0.00139 0.00100 0.00012 118 14 H 1S 0.02425 0.01829 0.02400 -0.00800 -0.00105 119 2S 0.02858 0.04465 0.03129 -0.00484 -0.00112 120 15 H 1S -0.01729 -0.03146 -0.00173 0.00130 0.00027 121 2S -0.01792 -0.02117 0.00007 0.00605 -0.00046 122 16 C 1S 0.01249 0.00588 -0.00317 -0.00123 -0.00038 123 2S -0.02236 -0.01418 0.00523 0.00108 0.00064 124 2PX 0.06964 0.03361 -0.01419 -0.01598 -0.00049 125 2PY -0.01784 0.01178 -0.00793 0.01682 -0.00010 126 2PZ -0.03534 -0.01573 0.02163 -0.00135 0.00080 127 3S -0.05643 -0.02649 0.02061 0.00192 0.00191 128 3PX 0.03816 0.01490 -0.01105 -0.00911 -0.00037 129 3PY -0.01493 0.02086 0.00081 0.01718 -0.00003 130 3PZ -0.01628 -0.00658 0.01149 -0.00085 0.00042 131 4XX -0.00087 0.00171 0.00214 0.00058 0.00006 132 4YY 0.00088 -0.00174 -0.00177 -0.00001 0.00000 133 4ZZ 0.00216 -0.00007 -0.00069 -0.00136 -0.00008 134 4XY -0.00154 -0.00141 0.00023 0.00084 -0.00004 135 4XZ 0.00247 0.00137 -0.00079 0.00025 0.00001 136 4YZ -0.00070 -0.00015 -0.00128 0.00051 0.00007 137 17 H 1S 0.01454 -0.00266 -0.01179 -0.00441 -0.00018 138 2S 0.02244 0.00201 -0.01606 -0.00484 -0.00044 139 18 H 1S 0.02435 0.01615 0.00460 -0.00855 0.00034 140 2S 0.02282 0.03613 0.00887 0.00296 0.00026 141 19 O 1S -0.00424 -0.00108 0.00031 0.00230 0.00013 142 2S 0.01273 0.00208 -0.00218 -0.00609 -0.00050 143 2PX 0.00873 -0.01952 -0.00155 -0.01634 0.00013 144 2PY 0.00451 0.00553 0.00350 -0.00194 0.00004 145 2PZ -0.00469 -0.03481 0.00097 -0.01232 -0.00022 146 3S 0.01455 0.00490 0.00040 -0.00582 -0.00068 147 3PX 0.00550 -0.02067 -0.00185 -0.01443 -0.00007 148 3PY 0.00487 0.01015 0.00350 0.00114 0.00005 149 3PZ 0.00078 -0.03514 -0.00228 -0.01585 -0.00019 150 4XX -0.00024 0.00165 0.00051 0.00096 -0.00001 151 4YY 0.00045 0.00083 -0.00010 0.00028 0.00000 152 4ZZ -0.00025 -0.00234 -0.00086 -0.00118 -0.00001 153 4XY -0.00012 -0.00066 0.00007 -0.00049 0.00002 154 4XZ -0.00068 -0.00037 0.00041 0.00014 0.00001 155 4YZ -0.00011 -0.00029 0.00014 0.00003 -0.00001 156 20 O 1S 0.00490 -0.00064 0.00020 -0.00270 -0.00013 157 2S -0.01364 0.00343 0.00080 0.00771 0.00054 158 2PX 0.02697 0.01020 -0.00305 -0.01112 0.00269 159 2PY -0.00632 -0.01011 -0.00192 -0.00942 -0.00040 160 2PZ 0.05890 -0.00544 -0.01075 -0.04175 0.00201 161 3S -0.01449 0.00854 0.00021 0.00975 0.00095 162 3PX 0.02288 0.00577 -0.00220 -0.01068 0.00203 163 3PY -0.00363 -0.01271 -0.00189 -0.00949 -0.00038 164 3PZ 0.03958 -0.00880 -0.00652 -0.03167 0.00158 165 4XX 0.00096 0.00025 -0.00032 -0.00011 -0.00003 166 4YY 0.00037 0.00165 0.00017 0.00097 0.00001 167 4ZZ -0.00041 -0.00065 0.00041 -0.00027 -0.00001 168 4XY -0.00093 -0.00017 0.00034 0.00028 -0.00013 169 4XZ 0.00099 -0.00182 -0.00047 -0.00109 -0.00007 170 4YZ -0.00221 -0.00089 0.00028 0.00114 -0.00008 171 21 C 1S 0.00277 -0.00433 0.00069 -0.00204 -0.00038 172 2S 0.00071 0.01184 0.00023 0.00370 0.00033 173 2PX 0.00111 0.00797 0.00117 0.00207 0.00051 174 2PY 0.00608 0.00037 -0.00190 -0.00276 0.00012 175 2PZ -0.01426 0.01196 -0.00311 0.00437 0.00119 176 3S 0.00050 0.02301 0.00015 0.00798 0.00015 177 3PX 0.00188 -0.01384 -0.00186 -0.00745 0.00028 178 3PY 0.00593 -0.00267 -0.00149 -0.00332 -0.00009 179 3PZ 0.00158 0.01128 -0.00231 -0.00137 0.00068 180 4XX 0.00201 -0.00222 -0.00029 -0.00179 0.00003 181 4YY 0.00062 -0.00089 -0.00002 -0.00067 -0.00006 182 4ZZ -0.00253 0.00198 0.00022 0.00198 0.00000 183 4XY 0.00127 0.00106 -0.00020 0.00001 0.00009 184 4XZ 0.00015 -0.00128 -0.00017 -0.00073 -0.00001 185 4YZ 0.00150 0.00111 -0.00004 -0.00054 0.00006 186 22 H 1S 0.00665 -0.00962 -0.00133 -0.00674 -0.00012 187 2S 0.01057 -0.02846 -0.00407 -0.01853 0.00017 188 23 H 1S -0.01363 0.01161 -0.00062 0.00850 0.00064 189 2S -0.02226 -0.00688 0.00109 0.00883 0.00021 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00051 0.00107 58 4XY 0.00010 -0.00022 0.00080 59 4XZ 0.00031 -0.00016 0.00004 0.00070 60 4YZ -0.00004 0.00009 -0.00037 -0.00036 0.00133 61 5 H 1S 0.00186 0.00082 0.00441 0.00000 -0.00763 62 2S -0.00141 0.00207 0.00466 -0.00043 -0.00811 63 6 H 1S -0.00370 0.00495 -0.00646 -0.00807 0.01184 64 2S -0.00320 0.00544 -0.00613 -0.00591 0.01138 65 7 C 1S -0.00009 0.00010 0.00001 -0.00010 -0.00009 66 2S 0.00011 -0.00029 -0.00018 0.00010 -0.00039 67 2PX -0.00019 0.00115 -0.00039 0.00098 0.00013 68 2PY 0.00065 -0.00164 0.00093 -0.00008 0.00005 69 2PZ -0.00022 0.00114 0.00042 0.00096 0.00009 70 3S 0.00167 -0.00073 -0.00095 0.00082 0.00124 71 3PX -0.00038 0.00053 -0.00035 0.00030 -0.00114 72 3PY 0.00091 -0.00069 -0.00046 0.00034 0.00103 73 3PZ 0.00019 0.00076 -0.00053 0.00073 0.00091 74 4XX 0.00001 0.00007 0.00013 -0.00005 0.00002 75 4YY -0.00002 0.00000 -0.00010 0.00004 -0.00007 76 4ZZ 0.00001 -0.00008 0.00011 -0.00006 0.00007 77 4XY -0.00010 0.00027 -0.00032 0.00015 -0.00003 78 4XZ 0.00008 -0.00007 0.00032 -0.00004 0.00014 79 4YZ -0.00011 0.00029 -0.00035 0.00021 -0.00004 80 8 H 1S -0.00036 0.00072 -0.00146 0.00027 -0.00024 81 2S -0.00045 0.00125 -0.00248 0.00079 0.00035 82 9 C 1S -0.00014 -0.00095 0.00079 -0.00040 0.00017 83 2S -0.00023 0.00085 -0.00130 0.00101 -0.00015 84 2PX -0.00236 0.00518 -0.00519 0.00317 -0.00097 85 2PY -0.00062 0.00172 -0.00095 0.00036 0.00002 86 2PZ -0.00246 0.00541 -0.00557 0.00468 -0.00106 87 3S -0.00241 0.00309 -0.00198 0.00130 -0.00222 88 3PX -0.00145 0.00327 -0.00442 0.00201 0.00020 89 3PY 0.00041 0.00110 -0.00221 0.00109 0.00055 90 3PZ -0.00168 0.00335 -0.00330 0.00287 -0.00173 91 4XX -0.00002 0.00039 -0.00020 0.00002 0.00005 92 4YY 0.00011 -0.00018 0.00003 -0.00003 -0.00002 93 4ZZ -0.00006 -0.00014 0.00015 -0.00001 0.00002 94 4XY 0.00005 0.00003 -0.00004 0.00002 -0.00003 95 4XZ -0.00009 0.00035 -0.00013 0.00009 -0.00003 96 4YZ -0.00001 -0.00005 -0.00006 0.00006 -0.00005 97 10 H 1S 0.00042 -0.00093 0.00115 -0.00101 0.00019 98 2S 0.00074 -0.00247 0.00310 -0.00160 -0.00007 99 11 H 1S 0.00793 -0.00349 0.00137 0.00270 -0.00523 100 2S 0.00859 -0.00615 0.00141 0.00334 -0.00306 101 12 H 1S -0.00130 -0.00064 0.00023 0.00039 -0.00182 102 2S -0.00117 -0.00078 -0.00036 0.00097 -0.00228 103 13 C 1S 0.00075 -0.00098 -0.00016 0.00102 -0.00090 104 2S -0.00154 0.00151 0.00019 -0.00218 0.00192 105 2PX 0.00304 -0.00433 -0.00107 0.00557 -0.00336 106 2PY -0.00117 0.00113 0.00139 -0.00178 0.00224 107 2PZ -0.00264 0.00325 0.00069 -0.00450 0.00242 108 3S -0.00428 0.00294 -0.00065 -0.00315 0.00360 109 3PX 0.00170 -0.00205 -0.00010 0.00319 -0.00271 110 3PY 0.00023 -0.00019 0.00123 -0.00096 0.00219 111 3PZ -0.00134 0.00089 0.00027 -0.00235 0.00141 112 4XX -0.00020 0.00045 -0.00022 0.00019 0.00001 113 4YY 0.00035 -0.00027 0.00008 0.00009 -0.00004 114 4ZZ -0.00006 -0.00024 0.00024 -0.00016 -0.00019 115 4XY -0.00010 -0.00004 -0.00007 0.00014 -0.00004 116 4XZ 0.00022 -0.00019 -0.00017 0.00031 0.00009 117 4YZ 0.00005 0.00001 0.00005 -0.00016 0.00002 118 14 H 1S 0.00028 -0.00148 0.00073 0.00071 -0.00061 119 2S 0.00047 -0.00273 0.00153 0.00032 -0.00189 120 15 H 1S -0.00011 0.00012 -0.00102 0.00165 -0.00018 121 2S -0.00014 0.00121 -0.00241 0.00261 -0.00062 122 16 C 1S -0.00018 0.00013 -0.00024 0.00007 0.00013 123 2S 0.00035 -0.00028 0.00063 -0.00011 -0.00062 124 2PX 0.00026 -0.00024 0.00068 -0.00010 0.00126 125 2PY 0.00182 -0.00127 -0.00109 0.00049 -0.00002 126 2PZ -0.00075 0.00006 0.00085 -0.00046 -0.00076 127 3S 0.00215 -0.00217 0.00313 -0.00074 -0.00090 128 3PX 0.00049 -0.00051 0.00052 -0.00013 0.00146 129 3PY 0.00219 -0.00157 -0.00088 0.00068 0.00001 130 3PZ -0.00025 -0.00027 0.00014 -0.00023 -0.00076 131 4XX 0.00001 -0.00004 0.00036 -0.00004 0.00012 132 4YY -0.00009 0.00002 -0.00003 0.00000 -0.00009 133 4ZZ 0.00003 0.00008 -0.00036 0.00002 0.00009 134 4XY 0.00007 -0.00015 -0.00005 0.00017 -0.00022 135 4XZ -0.00005 0.00000 0.00013 0.00000 -0.00008 136 4YZ -0.00002 0.00008 0.00005 -0.00012 0.00017 137 17 H 1S 0.00010 0.00058 -0.00104 -0.00002 0.00066 138 2S -0.00012 0.00103 -0.00296 0.00000 0.00107 139 18 H 1S -0.00027 0.00003 0.00188 -0.00066 0.00074 140 2S -0.00052 0.00047 0.00177 -0.00072 0.00086 141 19 O 1S 0.00004 -0.00003 0.00032 0.00006 0.00017 142 2S -0.00016 0.00009 -0.00082 -0.00002 -0.00023 143 2PX -0.00062 -0.00002 -0.00151 -0.00016 -0.00106 144 2PY -0.00048 0.00048 -0.00011 0.00004 0.00002 145 2PZ -0.00039 -0.00145 -0.00079 -0.00029 -0.00063 146 3S -0.00061 -0.00024 -0.00105 -0.00055 -0.00136 147 3PX -0.00052 -0.00007 -0.00101 -0.00023 -0.00104 148 3PY -0.00050 0.00032 -0.00031 -0.00013 -0.00028 149 3PZ -0.00024 -0.00108 -0.00054 -0.00033 -0.00033 150 4XX 0.00000 0.00000 0.00000 0.00004 0.00002 151 4YY 0.00000 0.00004 -0.00007 0.00005 0.00002 152 4ZZ 0.00003 0.00004 -0.00001 0.00003 0.00005 153 4XY -0.00002 -0.00003 -0.00002 0.00000 -0.00006 154 4XZ 0.00002 -0.00002 0.00011 0.00000 0.00004 155 4YZ -0.00004 0.00000 -0.00010 0.00003 -0.00002 156 20 O 1S 0.00023 0.00055 -0.00003 0.00001 -0.00002 157 2S -0.00026 -0.00102 0.00016 0.00007 -0.00012 158 2PX -0.00052 -0.00372 0.00198 0.00001 0.00046 159 2PY -0.00072 -0.00118 0.00006 -0.00039 -0.00013 160 2PZ -0.00105 -0.00490 0.00230 0.00007 0.00004 161 3S -0.00009 -0.00206 -0.00026 -0.00072 0.00075 162 3PX -0.00013 -0.00316 0.00174 -0.00043 0.00077 163 3PY -0.00055 -0.00072 0.00042 -0.00019 -0.00010 164 3PZ -0.00049 -0.00412 0.00239 -0.00029 0.00005 165 4XX -0.00010 0.00012 -0.00014 0.00015 -0.00005 166 4YY 0.00006 0.00005 0.00002 0.00002 -0.00006 167 4ZZ 0.00004 -0.00003 0.00017 -0.00011 0.00002 168 4XY 0.00002 0.00013 -0.00006 -0.00002 -0.00005 169 4XZ -0.00004 0.00007 -0.00003 0.00006 0.00001 170 4YZ 0.00008 0.00014 -0.00004 -0.00004 0.00002 171 21 C 1S -0.00006 -0.00010 0.00008 -0.00019 0.00006 172 2S -0.00015 0.00010 -0.00037 0.00028 -0.00022 173 2PX -0.00003 0.00043 -0.00010 0.00026 -0.00010 174 2PY 0.00019 0.00025 -0.00009 0.00022 -0.00022 175 2PZ -0.00013 -0.00055 -0.00020 0.00001 -0.00046 176 3S -0.00003 0.00026 -0.00081 0.00058 -0.00051 177 3PX -0.00006 -0.00010 0.00066 0.00011 0.00032 178 3PY -0.00013 0.00030 -0.00045 0.00012 0.00010 179 3PZ -0.00010 -0.00122 -0.00029 -0.00011 -0.00055 180 4XX -0.00003 -0.00015 0.00008 0.00000 0.00003 181 4YY -0.00001 -0.00005 0.00001 -0.00001 0.00001 182 4ZZ 0.00005 0.00020 -0.00005 0.00001 0.00000 183 4XY 0.00001 -0.00010 0.00011 0.00000 0.00005 184 4XZ -0.00002 -0.00004 0.00004 -0.00001 0.00002 185 4YZ -0.00003 -0.00014 0.00012 -0.00002 0.00005 186 22 H 1S -0.00009 -0.00067 0.00028 -0.00013 0.00012 187 2S -0.00015 -0.00147 0.00111 -0.00034 0.00039 188 23 H 1S -0.00002 0.00050 -0.00026 0.00018 -0.00016 189 2S 0.00001 0.00171 0.00035 0.00007 0.00057 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.17545 0.16461 63 6 H 1S -0.02196 -0.02565 0.21711 64 2S -0.02565 -0.03261 0.17545 0.16460 65 7 C 1S -0.00038 -0.00040 -0.00010 -0.00075 2.05292 66 2S 0.00272 0.00289 -0.00095 -0.00068 -0.06290 67 2PX 0.00741 0.01787 0.00314 -0.00173 -0.01238 68 2PY -0.00176 -0.00235 -0.00186 -0.00232 -0.00424 69 2PZ 0.00679 0.01627 0.00130 -0.00220 0.01363 70 3S -0.00434 -0.00757 0.00961 0.01499 -0.17951 71 3PX 0.01344 0.02286 -0.00077 -0.00663 -0.02123 72 3PY -0.00853 -0.01388 0.00454 0.00922 -0.00798 73 3PZ -0.00301 0.00059 0.00622 0.00598 -0.00009 74 4XX 0.00119 0.00110 0.00000 0.00009 -0.01258 75 4YY -0.00013 -0.00007 0.00002 -0.00015 -0.01770 76 4ZZ -0.00057 -0.00047 -0.00006 -0.00026 -0.01407 77 4XY -0.00009 -0.00038 0.00050 0.00126 0.00104 78 4XZ 0.00030 0.00057 -0.00020 -0.00045 0.00351 79 4YZ 0.00024 -0.00025 0.00051 0.00108 -0.00392 80 8 H 1S -0.00196 -0.00481 0.00152 0.00324 -0.06745 81 2S -0.01020 -0.01641 0.00528 0.00970 -0.01790 82 9 C 1S -0.00011 -0.00075 -0.00038 -0.00041 0.01905 83 2S -0.00094 -0.00067 0.00273 0.00291 -0.04081 84 2PX 0.00314 -0.00172 0.00741 0.01786 -0.00922 85 2PY 0.00186 0.00231 0.00176 0.00235 0.08071 86 2PZ 0.00130 -0.00220 0.00678 0.01625 -0.00784 87 3S 0.00961 0.01499 -0.00433 -0.00757 0.00599 88 3PX -0.00076 -0.00662 0.01344 0.02286 -0.00181 89 3PY -0.00454 -0.00922 0.00854 0.01387 0.00013 90 3PZ 0.00621 0.00598 -0.00302 0.00056 -0.00299 91 4XX 0.00000 0.00009 0.00119 0.00110 0.00329 92 4YY 0.00002 -0.00015 -0.00013 -0.00007 -0.00641 93 4ZZ -0.00006 -0.00026 -0.00057 -0.00047 0.00325 94 4XY -0.00050 -0.00126 0.00009 0.00038 0.00022 95 4XZ -0.00020 -0.00045 0.00030 0.00057 -0.00109 96 4YZ -0.00051 -0.00108 -0.00024 0.00025 -0.00102 97 10 H 1S 0.00152 0.00325 -0.00196 -0.00481 0.01629 98 2S 0.00529 0.00971 -0.01021 -0.01641 0.01924 99 11 H 1S -0.00981 -0.01845 -0.02240 -0.02605 -0.00219 100 2S -0.01989 -0.02673 -0.02783 -0.03238 -0.00387 101 12 H 1S -0.02240 -0.02605 -0.00982 -0.01846 0.00460 102 2S -0.02783 -0.03239 -0.01990 -0.02674 0.00459 103 13 C 1S -0.00066 0.00020 -0.00688 -0.00893 -0.00147 104 2S 0.00088 -0.00143 0.01532 0.02092 0.00287 105 2PX -0.00228 0.00433 -0.02585 -0.04973 -0.00344 106 2PY -0.00122 -0.00128 0.01079 0.01657 -0.00187 107 2PZ 0.00113 -0.00464 0.02148 0.04421 0.00258 108 3S 0.00359 -0.00102 0.03826 0.04554 0.00537 109 3PX -0.00132 0.00278 -0.02539 -0.03707 -0.00029 110 3PY 0.00027 0.00077 0.01218 0.01471 -0.00112 111 3PZ 0.00003 -0.00365 0.01193 0.02299 0.00191 112 4XX -0.00007 -0.00046 0.00078 0.00153 -0.00015 113 4YY -0.00009 -0.00041 0.00002 -0.00021 -0.00001 114 4ZZ 0.00074 0.00170 -0.00214 -0.00335 -0.00027 115 4XY 0.00095 0.00211 -0.00057 -0.00143 -0.00001 116 4XZ -0.00032 -0.00053 0.00086 0.00014 -0.00024 117 4YZ -0.00057 -0.00147 0.00057 0.00137 0.00004 118 14 H 1S 0.00330 0.00942 -0.00943 -0.02113 -0.00115 119 2S 0.00729 0.01689 -0.02253 -0.03592 -0.00294 120 15 H 1S -0.00043 0.00116 0.00058 -0.00370 -0.00012 121 2S 0.00039 0.00182 0.00186 -0.00149 -0.00079 122 16 C 1S -0.00688 -0.00893 -0.00066 0.00020 -0.00282 123 2S 0.01533 0.02093 0.00088 -0.00143 0.00429 124 2PX -0.02585 -0.04973 -0.00229 0.00432 -0.00906 125 2PY -0.01080 -0.01660 0.00122 0.00129 -0.00138 126 2PZ 0.02148 0.04422 0.00113 -0.00463 -0.00461 127 3S 0.03827 0.04555 0.00361 -0.00099 0.01479 128 3PX -0.02539 -0.03707 -0.00133 0.00277 -0.00890 129 3PY -0.01219 -0.01472 -0.00027 -0.00076 -0.00357 130 3PZ 0.01193 0.02300 0.00003 -0.00364 -0.00379 131 4XX 0.00078 0.00152 -0.00007 -0.00045 -0.00133 132 4YY 0.00002 -0.00021 -0.00009 -0.00041 0.00011 133 4ZZ -0.00214 -0.00335 0.00074 0.00170 0.00044 134 4XY 0.00057 0.00143 -0.00095 -0.00211 0.00041 135 4XZ 0.00086 0.00014 -0.00032 -0.00053 -0.00073 136 4YZ -0.00056 -0.00137 0.00056 0.00147 0.00007 137 17 H 1S -0.00943 -0.02113 0.00329 0.00942 0.00560 138 2S -0.02253 -0.03592 0.00728 0.01688 0.00225 139 18 H 1S 0.00058 -0.00370 -0.00043 0.00117 -0.00662 140 2S 0.00186 -0.00149 0.00039 0.00182 -0.00855 141 19 O 1S 0.00099 -0.00012 -0.00029 -0.00071 0.00457 142 2S -0.00348 -0.00177 0.00087 0.00249 -0.00849 143 2PX -0.00792 -0.00152 0.00077 -0.00151 -0.05723 144 2PY 0.00322 -0.00433 -0.00021 0.00290 -0.02710 145 2PZ -0.01463 0.00106 0.00065 -0.00918 0.03017 146 3S 0.00281 0.00881 -0.00106 -0.00195 0.01613 147 3PX -0.00388 0.00123 -0.00077 -0.00369 -0.02632 148 3PY 0.00348 -0.00082 -0.00022 0.00168 -0.02049 149 3PZ -0.01203 -0.00267 0.00132 -0.00507 0.01369 150 4XX -0.00013 0.00015 -0.00002 -0.00014 -0.00410 151 4YY -0.00035 -0.00091 0.00003 0.00026 -0.00145 152 4ZZ -0.00020 -0.00062 -0.00007 0.00029 -0.00049 153 4XY -0.00006 0.00020 -0.00013 -0.00024 -0.00464 154 4XZ 0.00037 0.00043 -0.00003 -0.00029 0.00463 155 4YZ -0.00071 0.00005 0.00011 -0.00011 0.00250 156 20 O 1S -0.00029 -0.00071 0.00099 -0.00012 -0.00129 157 2S 0.00087 0.00249 -0.00348 -0.00177 0.00616 158 2PX 0.00077 -0.00151 -0.00791 -0.00150 0.00823 159 2PY 0.00021 -0.00289 -0.00321 0.00433 -0.02280 160 2PZ 0.00065 -0.00918 -0.01464 0.00109 -0.00061 161 3S -0.00105 -0.00194 0.00282 0.00883 -0.00637 162 3PX -0.00077 -0.00369 -0.00387 0.00126 0.00565 163 3PY 0.00022 -0.00168 -0.00348 0.00082 -0.01371 164 3PZ 0.00132 -0.00508 -0.01203 -0.00264 0.00023 165 4XX -0.00002 -0.00014 -0.00013 0.00015 0.00048 166 4YY 0.00003 0.00026 -0.00035 -0.00091 0.00140 167 4ZZ -0.00007 0.00029 -0.00020 -0.00062 0.00109 168 4XY 0.00013 0.00024 0.00006 -0.00020 0.00089 169 4XZ -0.00003 -0.00029 0.00037 0.00043 0.00005 170 4YZ -0.00011 0.00011 0.00071 -0.00005 -0.00074 171 21 C 1S 0.00109 -0.00020 0.00110 -0.00020 -0.00280 172 2S -0.00249 -0.00066 -0.00249 -0.00066 0.00541 173 2PX -0.00172 -0.00001 -0.00172 -0.00001 0.01126 174 2PY 0.00091 0.00045 -0.00091 -0.00045 -0.00124 175 2PZ -0.00615 0.00086 -0.00615 0.00085 -0.00851 176 3S -0.00644 -0.00422 -0.00644 -0.00422 0.00876 177 3PX 0.00007 0.00029 0.00008 0.00029 0.00884 178 3PY -0.00237 -0.00363 0.00238 0.00364 -0.00102 179 3PZ -0.00788 -0.00396 -0.00788 -0.00396 -0.00683 180 4XX 0.00009 -0.00015 0.00009 -0.00015 -0.00146 181 4YY -0.00008 -0.00012 -0.00008 -0.00012 0.00204 182 4ZZ 0.00009 0.00024 0.00009 0.00024 -0.00085 183 4XY 0.00018 -0.00011 -0.00018 0.00011 0.00085 184 4XZ 0.00010 0.00016 0.00010 0.00016 -0.00004 185 4YZ 0.00030 -0.00036 -0.00030 0.00036 -0.00005 186 22 H 1S 0.00055 -0.00088 0.00055 -0.00087 -0.00470 187 2S -0.00007 -0.00139 -0.00007 -0.00137 -0.00408 188 23 H 1S -0.00145 0.00245 -0.00145 0.00245 -0.00288 189 2S 0.00836 0.00939 0.00836 0.00938 -0.00162 66 67 68 69 70 66 2S 0.33278 67 2PX 0.01752 0.34116 68 2PY 0.01233 -0.03572 0.42501 69 2PZ -0.02549 0.01987 0.02819 0.38256 70 3S 0.27784 0.09324 -0.01089 -0.01278 0.31729 71 3PX 0.04157 0.15698 -0.03006 0.07677 0.06759 72 3PY 0.00543 -0.04402 0.11393 -0.02348 0.01009 73 3PZ -0.01565 0.07159 -0.01132 0.17703 0.01526 74 4XX -0.01104 -0.01124 -0.00836 0.01264 -0.00920 75 4YY 0.00064 0.00662 0.01081 -0.00663 0.00104 76 4ZZ -0.00734 0.00189 -0.01042 -0.00397 -0.00576 77 4XY -0.00202 -0.00502 -0.00151 0.01123 -0.00382 78 4XZ -0.00833 0.01124 0.00894 -0.00314 -0.00261 79 4YZ 0.00805 0.01150 -0.00856 -0.00858 0.01208 80 8 H 1S 0.13368 0.07816 -0.17630 -0.18053 0.13353 81 2S 0.04138 0.03831 -0.14028 -0.16172 0.04165 82 9 C 1S -0.04081 -0.00927 -0.08069 -0.00793 0.00600 83 2S 0.07664 0.01782 0.16693 0.01268 0.02459 84 2PX 0.01772 0.12907 -0.00691 0.09011 0.04089 85 2PY -0.16699 0.00680 -0.31473 0.03293 -0.14157 86 2PZ 0.01250 0.09007 -0.03320 0.13322 0.05989 87 3S 0.02459 0.04098 0.14152 0.06007 -0.04582 88 3PX 0.00017 0.08110 -0.00503 0.05319 0.01908 89 3PY -0.01857 0.01242 -0.09251 0.01518 0.00963 90 3PZ 0.01269 0.05607 -0.03584 0.09228 0.03183 91 4XX -0.00782 0.00200 -0.01367 0.00097 -0.00488 92 4YY 0.01141 -0.00099 0.00782 0.00093 0.01060 93 4ZZ -0.00754 -0.00293 -0.00958 -0.00501 -0.00772 94 4XY -0.00064 -0.01145 0.00391 -0.00385 -0.00660 95 4XZ 0.00248 -0.00060 0.00379 -0.00047 0.00298 96 4YZ 0.00203 -0.00374 0.00003 -0.01406 0.00434 97 10 H 1S -0.03525 -0.00842 -0.04327 0.00093 -0.06632 98 2S -0.03698 -0.01891 -0.06451 0.01494 -0.05821 99 11 H 1S 0.00385 -0.00336 0.01102 -0.00449 0.02333 100 2S 0.00690 0.00210 0.02257 0.00460 0.03276 101 12 H 1S -0.00898 -0.01794 0.01645 -0.00627 -0.02900 102 2S -0.00760 -0.02732 0.02410 -0.01808 -0.03496 103 13 C 1S 0.00215 0.00951 -0.00004 0.00802 0.00835 104 2S -0.00502 -0.01924 0.00010 -0.01750 -0.01222 105 2PX 0.00572 0.02348 0.00268 0.01991 0.02104 106 2PY 0.00241 0.00793 0.00006 0.00646 0.00865 107 2PZ -0.00294 -0.01053 0.00059 -0.01229 -0.01815 108 3S -0.00577 -0.07125 0.00958 -0.05803 -0.02962 109 3PX -0.00007 0.00993 0.00051 0.00391 0.00379 110 3PY 0.00047 0.00242 0.00513 -0.00427 0.00863 111 3PZ -0.00199 -0.01338 -0.00238 -0.01365 -0.01112 112 4XX 0.00014 0.00216 -0.00130 0.00081 0.00005 113 4YY -0.00002 -0.00135 0.00090 -0.00064 0.00022 114 4ZZ 0.00057 -0.00004 0.00030 0.00026 0.00039 115 4XY -0.00017 0.00015 0.00033 0.00055 -0.00078 116 4XZ 0.00035 0.00177 0.00015 0.00112 0.00156 117 4YZ -0.00007 -0.00057 0.00098 -0.00037 -0.00091 118 14 H 1S 0.00135 0.00121 -0.00116 0.00333 0.00825 119 2S 0.00495 0.01095 -0.00426 0.01179 0.01209 120 15 H 1S -0.00034 0.00832 -0.00071 0.00548 0.00217 121 2S 0.00035 0.02881 -0.00600 0.02659 0.00804 122 16 C 1S 0.00530 0.00766 -0.00347 0.00188 0.00795 123 2S -0.00872 -0.02177 0.00703 -0.00371 -0.01996 124 2PX 0.01962 0.02853 -0.01209 0.01223 0.04012 125 2PY 0.00339 0.00154 -0.00467 -0.00528 0.00869 126 2PZ 0.00880 0.00616 -0.00910 -0.00879 0.02998 127 3S -0.02923 -0.02923 0.02635 -0.02018 -0.03587 128 3PX 0.01555 0.00535 -0.00806 0.01455 0.02392 129 3PY 0.00582 0.02112 -0.00950 0.00535 0.01972 130 3PZ 0.00554 0.00131 -0.01045 -0.01494 0.01136 131 4XX 0.00210 0.00798 -0.00209 0.00620 0.00526 132 4YY -0.00032 -0.00331 0.00077 -0.00229 -0.00183 133 4ZZ -0.00091 -0.00472 0.00113 -0.00328 -0.00262 134 4XY -0.00076 -0.00078 0.00055 -0.00024 -0.00147 135 4XZ 0.00166 0.00243 -0.00079 0.00104 0.00187 136 4YZ -0.00038 0.00058 -0.00038 0.00108 -0.00097 137 17 H 1S -0.01072 -0.02107 0.00838 -0.00766 -0.03138 138 2S -0.00494 -0.01983 -0.00003 -0.02340 -0.02351 139 18 H 1S 0.01281 0.02882 -0.01031 0.01918 0.03014 140 2S 0.01770 0.06542 -0.01899 0.04302 0.04594 141 19 O 1S -0.00657 0.02957 0.00747 -0.01988 0.03773 142 2S 0.00976 -0.06723 -0.02762 0.04698 -0.09440 143 2PX 0.12527 -0.19760 -0.10875 0.17306 0.04538 144 2PY 0.05490 -0.10398 -0.03236 0.06317 0.07619 145 2PZ -0.05562 0.16619 0.05819 -0.05811 -0.06980 146 3S -0.02381 -0.05828 0.03695 0.03630 -0.14983 147 3PX 0.06397 -0.11810 -0.05901 0.08389 0.00998 148 3PY 0.04187 -0.07244 -0.02648 0.04919 0.05568 149 3PZ -0.02387 0.07680 0.03420 -0.04757 -0.04447 150 4XX 0.00657 0.00401 -0.00789 0.00716 0.00724 151 4YY 0.00143 -0.00470 -0.00068 0.00339 0.00313 152 4ZZ -0.00032 -0.00067 -0.00442 -0.00856 0.00193 153 4XY 0.00919 -0.01025 0.00304 0.00955 0.00533 154 4XZ -0.00754 0.00455 0.00331 0.00248 -0.00496 155 4YZ -0.00452 0.00984 -0.00318 -0.00084 -0.00404 156 20 O 1S 0.00454 -0.00808 0.00181 0.00528 -0.02384 157 2S -0.01450 0.02110 -0.01648 -0.00810 0.04846 158 2PX -0.01877 -0.04390 -0.03803 -0.02783 -0.02669 159 2PY 0.05431 -0.02893 0.05632 0.00893 0.13060 160 2PZ 0.00313 -0.03379 0.04377 -0.05355 -0.00364 161 3S -0.00024 0.04439 0.02533 -0.04283 0.09185 162 3PX -0.01351 -0.03738 -0.02237 -0.03337 -0.01920 163 3PY 0.03637 -0.02567 0.04026 0.00696 0.08466 164 3PZ 0.00019 -0.03647 0.03512 -0.05141 -0.00856 165 4XX -0.00032 0.00183 -0.00342 0.00421 0.00007 166 4YY -0.00221 0.00110 -0.00261 0.00180 -0.00719 167 4ZZ -0.00131 -0.00247 -0.00260 -0.00101 -0.00216 168 4XY -0.00186 0.00228 -0.00561 0.00040 0.00026 169 4XZ -0.00018 0.00060 -0.00110 -0.00045 0.00010 170 4YZ 0.00175 -0.00163 0.00373 0.00010 0.00036 171 21 C 1S 0.00522 -0.00902 0.00940 0.00238 0.00618 172 2S -0.01468 0.02253 -0.02967 -0.00501 -0.00903 173 2PX -0.02882 0.02613 -0.01725 -0.02084 -0.04397 174 2PY 0.00307 -0.04067 -0.01890 0.03271 -0.02062 175 2PZ 0.02033 -0.02479 0.01723 0.00550 0.03754 176 3S -0.00963 0.04210 -0.04817 -0.00158 0.00755 177 3PX -0.01563 0.00582 -0.01454 -0.02156 -0.02343 178 3PY 0.00328 -0.03890 -0.00026 0.02526 -0.00818 179 3PZ 0.01412 -0.01845 0.01566 0.00149 0.01146 180 4XX 0.00360 -0.00788 -0.00167 0.00539 0.00042 181 4YY -0.00454 0.00922 0.00476 -0.00653 -0.00439 182 4ZZ 0.00141 -0.00420 -0.00198 0.00278 0.00313 183 4XY -0.00200 0.00095 -0.00090 -0.00317 -0.00073 184 4XZ -0.00017 0.00308 -0.00001 -0.00223 0.00205 185 4YZ -0.00002 -0.00284 0.00220 -0.00166 0.00096 186 22 H 1S 0.01249 -0.02114 -0.00567 0.01095 0.01149 187 2S 0.01247 -0.04376 0.00610 -0.00413 -0.00134 188 23 H 1S 0.00535 -0.00924 -0.00499 0.00845 0.01994 189 2S 0.00090 -0.01376 0.00197 0.00894 0.01802 71 72 73 74 75 71 3PX 0.09921 72 3PY -0.02676 0.05248 73 3PZ 0.05852 -0.02395 0.10086 74 4XX -0.00275 -0.00199 0.00431 0.00279 75 4YY 0.00036 0.00113 -0.00160 -0.00096 0.00119 76 4ZZ 0.00050 -0.00154 -0.00197 -0.00042 -0.00014 77 4XY -0.00055 -0.00185 0.00405 0.00081 -0.00014 78 4XZ 0.00146 0.00078 0.00123 -0.00014 0.00062 79 4YZ 0.00454 -0.00124 -0.00070 -0.00048 0.00009 80 8 H 1S 0.02569 -0.03565 -0.06275 -0.00941 0.00045 81 2S -0.00206 -0.02042 -0.06025 -0.00735 0.00035 82 9 C 1S -0.00184 -0.00011 -0.00301 0.00329 -0.00641 83 2S 0.00023 0.01853 0.01274 -0.00781 0.01141 84 2PX 0.08107 -0.01242 0.05613 0.00202 -0.00100 85 2PY 0.00493 -0.09243 0.03579 0.01367 -0.00781 86 2PZ 0.05310 -0.01519 0.09233 0.00099 0.00091 87 3S 0.01913 -0.00966 0.03190 -0.00489 0.01061 88 3PX 0.04217 -0.01205 0.04341 0.00070 0.00162 89 3PY 0.01204 -0.01466 0.01648 0.00402 -0.00310 90 3PZ 0.04333 -0.01644 0.05674 0.00242 -0.00114 91 4XX 0.00069 -0.00401 0.00242 0.00059 -0.00025 92 4YY 0.00163 0.00310 -0.00113 -0.00025 -0.00004 93 4ZZ -0.00303 -0.00162 -0.00287 0.00017 -0.00032 94 4XY -0.00625 0.00141 -0.00414 0.00019 -0.00013 95 4XZ 0.00036 0.00216 -0.00161 0.00001 -0.00021 96 4YZ -0.00432 0.00327 -0.00708 -0.00058 0.00017 97 10 H 1S -0.00323 -0.02772 -0.00001 0.00324 0.00006 98 2S -0.00223 -0.02803 0.00223 0.00471 -0.00316 99 11 H 1S -0.00205 0.01140 -0.00384 -0.00033 0.00016 100 2S 0.00231 0.01531 0.00131 0.00011 -0.00004 101 12 H 1S -0.01764 -0.00557 -0.00599 -0.00001 0.00151 102 2S -0.02259 -0.00384 -0.01396 -0.00159 0.00241 103 13 C 1S 0.00685 -0.00004 0.00724 -0.00010 0.00000 104 2S -0.01837 0.00215 -0.01046 0.00008 0.00020 105 2PX 0.02170 0.00436 0.01416 -0.00053 0.00044 106 2PY 0.00265 0.00228 0.01072 -0.00022 -0.00038 107 2PZ -0.01077 0.00639 -0.00846 -0.00045 0.00045 108 3S -0.04832 0.01517 -0.04249 -0.00159 -0.00019 109 3PX 0.00684 0.00111 0.00412 -0.00057 0.00071 110 3PY -0.00201 0.00688 0.00098 -0.00036 -0.00028 111 3PZ -0.00968 0.00376 -0.00877 -0.00028 0.00005 112 4XX 0.00079 0.00005 0.00097 -0.00007 0.00008 113 4YY -0.00064 0.00069 -0.00082 0.00003 -0.00002 114 4ZZ 0.00054 -0.00089 0.00009 -0.00001 -0.00004 115 4XY 0.00059 0.00063 -0.00012 0.00012 -0.00003 116 4XZ 0.00110 0.00030 0.00111 -0.00002 0.00004 117 4YZ -0.00035 0.00092 -0.00029 -0.00003 0.00003 118 14 H 1S 0.00183 -0.00614 0.00324 0.00039 -0.00047 119 2S 0.01153 -0.01207 0.00809 0.00064 -0.00062 120 15 H 1S 0.00535 0.00645 0.00554 -0.00016 0.00037 121 2S 0.02056 0.00279 0.01914 0.00090 0.00022 122 16 C 1S 0.00606 -0.00510 0.00170 -0.00112 0.00020 123 2S -0.00664 0.00814 -0.01191 0.00192 -0.00095 124 2PX 0.00954 -0.02405 0.02447 -0.00476 0.00146 125 2PY -0.00321 -0.00415 -0.00399 -0.00028 0.00045 126 2PZ 0.00132 -0.01475 -0.00553 -0.00072 -0.00008 127 3S -0.01615 0.01480 -0.02299 0.00006 -0.00008 128 3PX 0.00210 -0.01033 0.01399 -0.00132 -0.00013 129 3PY 0.01009 -0.00401 0.00760 0.00019 0.00014 130 3PZ 0.00055 -0.00730 -0.00851 -0.00203 0.00025 131 4XX 0.00449 -0.00260 0.00461 0.00011 -0.00009 132 4YY -0.00226 0.00016 -0.00180 -0.00009 0.00008 133 4ZZ -0.00249 0.00242 -0.00213 -0.00014 0.00002 134 4XY -0.00010 0.00074 -0.00069 0.00014 0.00000 135 4XZ 0.00151 -0.00139 0.00121 -0.00015 0.00006 136 4YZ 0.00039 0.00053 0.00069 0.00011 -0.00005 137 17 H 1S -0.00870 0.01769 -0.00736 0.00062 -0.00027 138 2S -0.01019 0.01766 -0.01195 -0.00146 0.00033 139 18 H 1S 0.01474 -0.01889 0.01982 -0.00147 0.00012 140 2S 0.03531 -0.02790 0.03932 -0.00035 0.00015 141 19 O 1S -0.00344 0.01122 0.01011 -0.00436 0.00165 142 2S 0.01231 -0.02299 -0.02345 0.01092 -0.00372 143 2PX -0.03576 -0.01928 0.03985 -0.00561 -0.00746 144 2PY 0.00338 0.05268 0.00722 0.01355 -0.01638 145 2PZ 0.07742 0.02168 -0.02662 -0.03015 0.00675 146 3S 0.01353 -0.01538 -0.03905 0.00897 -0.00006 147 3PX -0.02204 -0.00572 0.01122 -0.00601 -0.00425 148 3PY 0.00327 0.03277 0.00740 0.00914 -0.01092 149 3PZ 0.03508 0.01626 -0.02796 -0.02099 0.00439 150 4XX 0.00372 -0.00308 0.00427 -0.00034 -0.00010 151 4YY 0.00003 0.00292 0.00117 0.00077 -0.00086 152 4ZZ -0.00278 -0.00059 -0.00304 -0.00006 0.00013 153 4XY -0.00164 0.00190 0.00202 -0.00025 -0.00031 154 4XZ 0.00095 0.00050 0.00222 -0.00021 0.00013 155 4YZ 0.00479 -0.00125 0.00037 -0.00101 0.00016 156 20 O 1S -0.00216 -0.00897 -0.00233 0.00007 -0.00111 157 2S 0.00466 0.01490 0.00974 0.00015 0.00170 158 2PX -0.04458 -0.00746 -0.00526 -0.00250 0.00338 159 2PY 0.01572 0.07113 -0.02544 0.00132 -0.00516 160 2PZ -0.03679 0.03161 -0.04266 -0.00205 -0.00175 161 3S 0.01381 0.04133 -0.00880 -0.00294 0.00284 162 3PX -0.03750 -0.00246 -0.01197 -0.00159 0.00176 163 3PY 0.00732 0.04876 -0.01785 0.00135 -0.00394 164 3PZ -0.03389 0.02525 -0.03895 -0.00189 -0.00074 165 4XX 0.00093 -0.00159 0.00276 -0.00004 0.00013 166 4YY 0.00001 -0.00370 0.00215 0.00015 0.00004 167 4ZZ -0.00108 -0.00114 -0.00116 0.00026 -0.00013 168 4XY 0.00241 -0.00102 -0.00007 0.00037 -0.00043 169 4XZ 0.00045 0.00055 -0.00065 0.00004 -0.00025 170 4YZ -0.00043 0.00044 0.00009 -0.00011 0.00024 171 21 C 1S -0.00602 0.00629 0.00013 -0.00032 0.00082 172 2S 0.01120 -0.01390 0.00468 0.00102 -0.00209 173 2PX 0.01722 0.00111 -0.00866 0.00420 -0.00342 174 2PY -0.03478 -0.03132 0.02147 0.00030 0.00262 175 2PZ -0.01852 -0.00239 -0.00071 -0.00233 0.00273 176 3S 0.01701 -0.02187 0.01469 -0.00034 -0.00151 177 3PX -0.00030 0.00127 -0.01087 -0.00021 -0.00139 178 3PY -0.01616 -0.00246 0.00596 0.00235 -0.00091 179 3PZ -0.00867 0.00384 -0.00495 -0.00322 0.00139 180 4XX -0.00289 0.00021 0.00131 -0.00059 -0.00008 181 4YY 0.00399 0.00207 -0.00334 -0.00021 0.00014 182 4ZZ -0.00186 -0.00166 0.00197 0.00099 -0.00010 183 4XY -0.00349 -0.00248 0.00092 0.00005 0.00051 184 4XZ 0.00017 -0.00032 -0.00070 -0.00062 0.00029 185 4YZ -0.00043 0.00270 -0.00220 0.00094 -0.00046 186 22 H 1S -0.01120 -0.00270 0.00343 -0.00349 0.00060 187 2S -0.02449 0.00760 -0.01215 -0.00589 0.00093 188 23 H 1S -0.00693 -0.00933 0.00675 0.00218 0.00015 189 2S -0.01034 -0.00665 0.00671 0.00550 0.00001 76 77 78 79 80 76 4ZZ 0.00147 77 4XY -0.00047 0.00154 78 4XZ -0.00038 -0.00033 0.00159 79 4YZ -0.00011 -0.00059 0.00003 0.00176 80 8 H 1S 0.00454 -0.00713 -0.00423 0.01373 0.21632 81 2S 0.00605 -0.00610 -0.00365 0.01066 0.15742 82 9 C 1S 0.00325 -0.00022 -0.00109 0.00101 0.01630 83 2S -0.00754 0.00065 0.00248 -0.00201 -0.03525 84 2PX -0.00292 0.01145 -0.00059 0.00374 -0.00838 85 2PY 0.00958 0.00389 -0.00379 0.00000 0.04330 86 2PZ -0.00498 0.00385 -0.00047 0.01406 0.00099 87 3S -0.00771 0.00661 0.00299 -0.00432 -0.06632 88 3PX -0.00302 0.00625 0.00037 0.00432 -0.00323 89 3PY 0.00162 0.00140 -0.00216 0.00326 0.02773 90 3PZ -0.00285 0.00413 -0.00161 0.00707 0.00002 91 4XX 0.00017 -0.00019 0.00001 0.00058 0.00324 92 4YY -0.00032 0.00013 -0.00021 -0.00017 0.00005 93 4ZZ 0.00076 0.00001 -0.00019 -0.00013 0.00233 94 4XY -0.00001 0.00023 -0.00044 -0.00050 -0.00237 95 4XZ -0.00019 0.00044 0.00001 -0.00002 -0.00088 96 4YZ 0.00013 -0.00050 0.00002 0.00065 0.00684 97 10 H 1S 0.00232 0.00236 -0.00088 -0.00685 -0.00956 98 2S 0.00400 0.00047 -0.00150 -0.00678 -0.00982 99 11 H 1S -0.00012 -0.00120 0.00046 -0.00071 -0.00262 100 2S -0.00055 -0.00164 0.00139 -0.00148 -0.01115 101 12 H 1S -0.00081 -0.00164 0.00037 -0.00202 -0.01030 102 2S -0.00073 -0.00011 -0.00076 -0.00160 -0.00798 103 13 C 1S -0.00047 0.00011 0.00025 0.00021 -0.00066 104 2S 0.00086 -0.00063 -0.00036 -0.00043 0.00220 105 2PX -0.00098 0.00102 0.00023 0.00102 -0.00079 106 2PY 0.00006 -0.00043 0.00046 0.00042 0.00164 107 2PZ 0.00082 0.00013 -0.00011 -0.00011 0.00356 108 3S 0.00257 -0.00072 -0.00285 -0.00142 0.00824 109 3PX -0.00045 0.00025 0.00032 0.00083 0.00195 110 3PY 0.00045 -0.00112 0.00107 -0.00020 0.00038 111 3PZ 0.00081 -0.00014 -0.00056 -0.00043 0.00389 112 4XX -0.00008 0.00034 -0.00009 0.00039 0.00136 113 4YY 0.00002 -0.00013 0.00005 -0.00016 -0.00062 114 4ZZ 0.00004 -0.00023 0.00006 -0.00020 -0.00044 115 4XY -0.00005 0.00006 0.00001 0.00001 -0.00035 116 4XZ -0.00008 0.00009 0.00001 0.00009 0.00006 117 4YZ 0.00002 -0.00005 0.00000 -0.00009 -0.00025 118 14 H 1S 0.00004 -0.00090 0.00026 -0.00061 -0.00246 119 2S -0.00006 -0.00122 0.00054 -0.00115 -0.00399 120 15 H 1S -0.00038 0.00126 -0.00027 0.00132 0.00312 121 2S -0.00168 0.00296 -0.00026 0.00264 0.00106 122 16 C 1S -0.00020 0.00013 0.00002 0.00081 0.00473 123 2S -0.00010 -0.00022 -0.00014 -0.00141 -0.01028 124 2PX 0.00069 0.00048 -0.00043 0.00193 0.01448 125 2PY 0.00045 -0.00023 0.00014 -0.00024 0.00276 126 2PZ 0.00035 -0.00059 0.00087 0.00061 0.00624 127 3S 0.00187 -0.00202 0.00168 -0.00454 -0.02357 128 3PX 0.00029 0.00018 -0.00055 0.00042 0.00425 129 3PY -0.00027 -0.00059 0.00079 0.00078 0.00589 130 3PZ 0.00152 -0.00083 -0.00064 0.00013 0.01183 131 4XX -0.00007 -0.00009 0.00039 0.00010 -0.00021 132 4YY 0.00007 -0.00004 -0.00014 -0.00009 0.00006 133 4ZZ 0.00009 0.00011 -0.00034 -0.00001 0.00055 134 4XY -0.00006 -0.00003 0.00001 -0.00008 -0.00055 135 4XZ -0.00003 0.00000 -0.00002 0.00013 0.00099 136 4YZ 0.00000 0.00003 0.00004 0.00001 -0.00022 137 17 H 1S 0.00005 0.00054 -0.00135 -0.00052 -0.00289 138 2S 0.00086 0.00067 -0.00275 0.00084 0.01296 139 18 H 1S 0.00003 -0.00014 0.00094 0.00095 0.00413 140 2S -0.00124 0.00024 0.00234 0.00230 0.00471 141 19 O 1S 0.00024 -0.00515 0.00435 0.00352 0.01381 142 2S -0.00008 0.01186 -0.01007 -0.00774 -0.02885 143 2PX 0.00924 0.00784 -0.02252 -0.01172 -0.01244 144 2PY 0.00241 -0.01147 -0.01252 0.00869 0.01631 145 2PZ 0.02321 -0.01350 -0.00380 -0.00182 0.04482 146 3S -0.00057 0.01638 -0.00818 -0.01328 -0.06875 147 3PX 0.00816 0.00261 -0.01441 -0.00720 -0.00103 148 3PY 0.00132 -0.00650 -0.00880 0.00521 0.00949 149 3PZ 0.01601 -0.00815 -0.00437 -0.00276 0.03314 150 4XX 0.00021 0.00022 -0.00032 0.00006 0.00318 151 4YY 0.00009 -0.00087 -0.00061 0.00071 0.00071 152 4ZZ -0.00010 -0.00010 0.00032 0.00031 0.00465 153 4XY 0.00011 0.00019 -0.00098 -0.00048 -0.00297 154 4XZ 0.00025 -0.00023 0.00046 -0.00017 -0.00406 155 4YZ 0.00104 -0.00036 -0.00015 0.00006 0.00290 156 20 O 1S -0.00031 0.00022 -0.00016 -0.00026 -0.00265 157 2S 0.00077 -0.00028 0.00043 0.00053 0.00783 158 2PX 0.00249 -0.00686 -0.00002 0.00517 0.02603 159 2PY -0.00015 0.00421 -0.00110 -0.00299 -0.02163 160 2PZ 0.00387 0.00376 -0.00223 -0.00259 -0.00720 161 3S 0.00110 -0.00040 0.00183 0.00035 0.01278 162 3PX 0.00200 -0.00464 0.00014 0.00255 0.01793 163 3PY -0.00012 0.00255 -0.00088 -0.00213 -0.01683 164 3PZ 0.00315 0.00118 -0.00126 -0.00245 -0.00378 165 4XX -0.00003 0.00036 -0.00005 0.00015 -0.00001 166 4YY 0.00000 -0.00042 -0.00011 0.00028 0.00070 167 4ZZ 0.00003 0.00010 0.00011 -0.00038 -0.00050 168 4XY 0.00018 0.00035 -0.00009 -0.00021 0.00081 169 4XZ 0.00013 0.00002 -0.00009 0.00022 0.00096 170 4YZ -0.00030 -0.00028 0.00013 -0.00003 -0.00078 171 21 C 1S -0.00093 0.00159 0.00004 -0.00151 -0.00723 172 2S 0.00192 -0.00368 -0.00077 0.00354 0.01939 173 2PX 0.00300 -0.00479 -0.00315 0.00422 0.02077 174 2PY -0.00348 0.00902 0.00029 -0.00626 -0.02875 175 2PZ -0.00312 0.00488 0.00271 -0.00266 -0.01798 176 3S 0.00127 -0.00332 0.00080 0.00459 0.02893 177 3PX 0.00313 -0.00287 -0.00135 0.00122 0.01522 178 3PY -0.00143 0.00429 -0.00160 -0.00304 -0.02203 179 3PZ 0.00065 0.00142 -0.00099 -0.00193 -0.00652 180 4XX 0.00052 -0.00017 -0.00070 -0.00026 -0.00053 181 4YY 0.00041 -0.00003 0.00016 -0.00007 0.00076 182 4ZZ -0.00098 0.00033 0.00039 0.00017 -0.00173 183 4XY -0.00054 0.00035 0.00068 0.00001 -0.00022 184 4XZ 0.00015 0.00024 0.00037 -0.00021 0.00060 185 4YZ -0.00030 -0.00017 0.00005 0.00036 -0.00069 186 22 H 1S 0.00141 -0.00014 -0.00067 -0.00148 -0.00066 187 2S 0.00389 -0.00059 -0.00223 -0.00347 -0.00190 188 23 H 1S -0.00331 0.00176 0.00214 0.00066 -0.00697 189 2S -0.00594 0.00294 0.00406 0.00034 -0.01669 81 82 83 84 85 81 2S 0.13903 82 9 C 1S 0.01925 2.05293 83 2S -0.03698 -0.06289 0.33276 84 2PX -0.01889 -0.01239 0.01755 0.34116 85 2PY 0.06457 0.00422 -0.01229 0.03570 0.42500 86 2PZ 0.01503 0.01361 -0.02545 0.01993 -0.02819 87 3S -0.05822 -0.17956 0.27790 0.09331 0.01089 88 3PX -0.00223 -0.02125 0.04162 0.15702 0.03007 89 3PY 0.02805 0.00797 -0.00540 0.04404 0.11399 90 3PZ 0.00227 -0.00012 -0.01557 0.07155 0.01123 91 4XX 0.00472 -0.01258 -0.01104 -0.01125 0.00835 92 4YY -0.00317 -0.01770 0.00064 0.00662 -0.01082 93 4ZZ 0.00400 -0.01407 -0.00733 0.00189 0.01043 94 4XY -0.00047 -0.00104 0.00202 0.00501 -0.00152 95 4XZ -0.00150 0.00350 -0.00832 0.01125 -0.00893 96 4YZ 0.00677 0.00392 -0.00805 -0.01149 -0.00859 97 10 H 1S -0.00982 -0.06744 0.13365 0.07800 0.17634 98 2S -0.01313 -0.01789 0.04136 0.03819 0.14029 99 11 H 1S -0.00566 0.00461 -0.00900 -0.01795 -0.01646 100 2S -0.01704 0.00460 -0.00763 -0.02733 -0.02412 101 12 H 1S -0.00558 -0.00218 0.00384 -0.00336 -0.01100 102 2S 0.00027 -0.00386 0.00688 0.00208 -0.02254 103 13 C 1S -0.00224 -0.00282 0.00530 0.00767 0.00347 104 2S 0.00626 0.00430 -0.00873 -0.02177 -0.00703 105 2PX -0.00144 -0.00907 0.01964 0.02853 0.01209 106 2PY 0.00416 0.00138 -0.00339 -0.00154 -0.00468 107 2PZ 0.01261 -0.00461 0.00879 0.00615 0.00910 108 3S 0.02063 0.01482 -0.02928 -0.02930 -0.02634 109 3PX 0.00357 -0.00892 0.01557 0.00539 0.00806 110 3PY 0.00126 0.00357 -0.00582 -0.02110 -0.00951 111 3PZ 0.00845 -0.00379 0.00553 0.00128 0.01046 112 4XX 0.00240 -0.00134 0.00210 0.00798 0.00209 113 4YY -0.00078 0.00011 -0.00032 -0.00331 -0.00077 114 4ZZ -0.00158 0.00044 -0.00091 -0.00472 -0.00113 115 4XY 0.00002 -0.00041 0.00076 0.00078 0.00055 116 4XZ 0.00012 -0.00074 0.00167 0.00244 0.00079 117 4YZ 0.00043 -0.00007 0.00038 -0.00058 -0.00038 118 14 H 1S -0.00974 0.00561 -0.01073 -0.02107 -0.00838 119 2S -0.01734 0.00225 -0.00495 -0.01983 0.00005 120 15 H 1S 0.01017 -0.00663 0.01282 0.02882 0.01030 121 2S 0.00771 -0.00857 0.01774 0.06543 0.01897 122 16 C 1S 0.00063 -0.00147 0.00216 0.00951 0.00003 123 2S -0.00562 0.00288 -0.00503 -0.01924 -0.00009 124 2PX 0.00182 -0.00345 0.00573 0.02346 -0.00269 125 2PY -0.00413 0.00187 -0.00241 -0.00793 0.00006 126 2PZ -0.01447 0.00258 -0.00295 -0.01052 -0.00059 127 3S -0.01603 0.00538 -0.00580 -0.07118 -0.00956 128 3PX -0.00305 -0.00029 -0.00007 0.00991 -0.00051 129 3PY -0.00169 0.00111 -0.00046 -0.00240 0.00512 130 3PZ 0.00290 0.00191 -0.00200 -0.01338 0.00238 131 4XX -0.00285 -0.00015 0.00014 0.00216 0.00130 132 4YY 0.00052 -0.00001 -0.00002 -0.00135 -0.00089 133 4ZZ 0.00287 -0.00027 0.00057 -0.00004 -0.00029 134 4XY -0.00005 0.00001 0.00017 -0.00014 0.00033 135 4XZ 0.00005 -0.00024 0.00035 0.00177 -0.00016 136 4YZ 0.00052 -0.00004 0.00007 0.00057 0.00098 137 17 H 1S 0.01711 -0.00115 0.00135 0.00120 0.00116 138 2S 0.03371 -0.00294 0.00495 0.01093 0.00425 139 18 H 1S -0.01031 -0.00013 -0.00034 0.00833 0.00070 140 2S -0.01672 -0.00080 0.00038 0.02881 0.00597 141 19 O 1S 0.01477 -0.00129 0.00454 -0.00808 -0.00181 142 2S -0.02984 0.00616 -0.01450 0.02111 0.01650 143 2PX -0.01401 0.00824 -0.01880 -0.04392 0.03806 144 2PY 0.02132 0.02280 -0.05429 0.02897 0.05636 145 2PZ 0.07865 -0.00059 0.00305 -0.03383 -0.04373 146 3S -0.05970 -0.00637 -0.00024 0.04436 -0.02534 147 3PX 0.00486 0.00566 -0.01353 -0.03742 0.02238 148 3PY 0.01042 0.01371 -0.03635 0.02570 0.04028 149 3PZ 0.05532 0.00025 0.00012 -0.03649 -0.03506 150 4XX 0.00069 0.00047 -0.00031 0.00183 0.00342 151 4YY 0.00184 0.00139 -0.00221 0.00111 0.00261 152 4ZZ 0.00372 0.00109 -0.00131 -0.00246 0.00260 153 4XY -0.00316 -0.00089 0.00186 -0.00229 -0.00561 154 4XZ -0.00183 0.00004 -0.00018 0.00060 0.00110 155 4YZ 0.00411 0.00074 -0.00175 0.00163 0.00373 156 20 O 1S -0.00168 0.00456 -0.00656 0.02957 -0.00746 157 2S 0.00592 -0.00848 0.00976 -0.06724 0.02758 158 2PX 0.04527 -0.05723 0.12527 -0.19773 0.10866 159 2PY -0.04585 0.02708 -0.05486 0.10390 -0.03228 160 2PZ -0.00176 0.03016 -0.05561 0.16614 -0.05813 161 3S 0.00235 0.01615 -0.02383 -0.05826 -0.03694 162 3PX 0.02951 -0.02631 0.06396 -0.11818 0.05898 163 3PY -0.03207 0.02048 -0.04185 0.07240 -0.02644 164 3PZ 0.00107 0.01369 -0.02389 0.07677 -0.03417 165 4XX 0.00043 -0.00411 0.00658 0.00400 0.00789 166 4YY 0.00214 -0.00145 0.00143 -0.00469 0.00068 167 4ZZ -0.00118 -0.00049 -0.00032 -0.00068 0.00442 168 4XY -0.00029 0.00464 -0.00918 0.01026 0.00304 169 4XZ 0.00121 0.00463 -0.00755 0.00455 -0.00331 170 4YZ -0.00077 -0.00250 0.00452 -0.00984 -0.00319 171 21 C 1S -0.00748 -0.00280 0.00521 -0.00902 -0.00940 172 2S 0.02080 0.00540 -0.01467 0.02253 0.02968 173 2PX 0.03121 0.01126 -0.02881 0.02615 0.01726 174 2PY -0.03025 0.00124 -0.00308 0.04069 -0.01887 175 2PZ -0.03162 -0.00851 0.02032 -0.02477 -0.01725 176 3S 0.02494 0.00875 -0.00961 0.04210 0.04817 177 3PX 0.02171 0.00884 -0.01564 0.00582 0.01455 178 3PY -0.01994 0.00102 -0.00329 0.03892 -0.00024 179 3PZ -0.00844 -0.00682 0.01411 -0.01845 -0.01565 180 4XX 0.00084 -0.00146 0.00360 -0.00788 0.00167 181 4YY 0.00135 0.00204 -0.00454 0.00922 -0.00476 182 4ZZ -0.00331 -0.00085 0.00141 -0.00419 0.00198 183 4XY -0.00055 -0.00085 0.00200 -0.00095 -0.00090 184 4XZ -0.00027 -0.00004 -0.00017 0.00308 0.00001 185 4YZ -0.00090 0.00005 0.00002 0.00285 0.00220 186 22 H 1S 0.00022 -0.00470 0.01249 -0.02117 0.00567 187 2S 0.00470 -0.00407 0.01245 -0.04380 -0.00609 188 23 H 1S -0.01627 -0.00289 0.00535 -0.00922 0.00498 189 2S -0.02747 -0.00162 0.00090 -0.01373 -0.00199 86 87 88 89 90 86 2PZ 0.38255 87 3S -0.01271 0.31743 88 3PX 0.07677 0.06766 0.09925 89 3PY 0.02349 -0.01007 0.02679 0.05252 90 3PZ 0.17694 0.01530 0.05849 0.02394 0.10073 91 4XX 0.01266 -0.00921 -0.00276 0.00199 0.00430 92 4YY -0.00664 0.00104 0.00037 -0.00113 -0.00160 93 4ZZ -0.00399 -0.00575 0.00050 0.00154 -0.00198 94 4XY -0.01122 0.00381 0.00055 -0.00185 -0.00405 95 4XZ -0.00315 -0.00260 0.00146 -0.00078 0.00122 96 4YZ 0.00858 -0.01207 -0.00454 -0.00125 0.00071 97 10 H 1S -0.18058 0.13349 0.02565 0.03568 -0.06278 98 2S -0.16177 0.04160 -0.00208 0.02044 -0.06027 99 11 H 1S -0.00628 -0.02904 -0.01764 0.00559 -0.00599 100 2S -0.01808 -0.03500 -0.02259 0.00385 -0.01395 101 12 H 1S -0.00448 0.02329 -0.00206 -0.01138 -0.00385 102 2S 0.00457 0.03271 0.00228 -0.01530 0.00127 103 13 C 1S 0.00189 0.00797 0.00607 0.00509 0.00170 104 2S -0.00372 -0.01999 -0.00665 -0.00813 -0.01192 105 2PX 0.01224 0.04020 0.00954 0.02403 0.02451 106 2PY 0.00528 -0.00867 0.00323 -0.00416 0.00400 107 2PZ -0.00880 0.02998 0.00130 0.01472 -0.00553 108 3S -0.02024 -0.03597 -0.01622 -0.01483 -0.02302 109 3PX 0.01459 0.02399 0.00212 0.01033 0.01403 110 3PY -0.00531 -0.01970 -0.01007 -0.00402 -0.00756 111 3PZ -0.01495 0.01136 0.00053 0.00729 -0.00851 112 4XX 0.00620 0.00527 0.00449 0.00260 0.00461 113 4YY -0.00229 -0.00183 -0.00226 -0.00016 -0.00180 114 4ZZ -0.00328 -0.00262 -0.00249 -0.00241 -0.00212 115 4XY 0.00024 0.00148 0.00010 0.00074 0.00069 116 4XZ 0.00104 0.00188 0.00151 0.00140 0.00122 117 4YZ -0.00108 0.00097 -0.00039 0.00053 -0.00069 118 14 H 1S -0.00765 -0.03139 -0.00868 -0.01767 -0.00736 119 2S -0.02339 -0.02351 -0.01016 -0.01764 -0.01192 120 15 H 1S 0.01918 0.03019 0.01473 0.01887 0.01982 121 2S 0.04300 0.04601 0.03531 0.02789 0.03929 122 16 C 1S 0.00801 0.00837 0.00684 0.00003 0.00723 123 2S -0.01749 -0.01225 -0.01836 -0.00214 -0.01045 124 2PX 0.01989 0.02109 0.02168 -0.00439 0.01415 125 2PY -0.00646 -0.00866 -0.00265 0.00229 -0.01072 126 2PZ -0.01228 -0.01815 -0.01077 -0.00640 -0.00845 127 3S -0.05791 -0.02964 -0.04828 -0.01515 -0.04238 128 3PX 0.00388 0.00380 0.00682 -0.00113 0.00410 129 3PY 0.00429 -0.00862 0.00203 0.00689 -0.00097 130 3PZ -0.01363 -0.01111 -0.00969 -0.00377 -0.00875 131 4XX 0.00081 0.00005 0.00080 -0.00005 0.00097 132 4YY -0.00064 0.00021 -0.00064 -0.00069 -0.00082 133 4ZZ 0.00025 0.00039 0.00053 0.00089 0.00009 134 4XY -0.00055 0.00078 -0.00059 0.00063 0.00012 135 4XZ 0.00112 0.00156 0.00110 -0.00030 0.00111 136 4YZ 0.00037 0.00092 0.00035 0.00092 0.00029 137 17 H 1S 0.00332 0.00824 0.00182 0.00614 0.00324 138 2S 0.01176 0.01210 0.01150 0.01206 0.00807 139 18 H 1S 0.00548 0.00219 0.00536 -0.00646 0.00555 140 2S 0.02658 0.00807 0.02058 -0.00280 0.01913 141 19 O 1S 0.00528 -0.02385 -0.00216 0.00898 -0.00232 142 2S -0.00809 0.04849 0.00465 -0.01491 0.00973 143 2PX -0.02782 -0.02669 -0.04464 0.00745 -0.00522 144 2PY -0.00888 -0.13064 -0.01565 0.07119 0.02549 145 2PZ -0.05359 -0.00370 -0.03691 -0.03162 -0.04258 146 3S -0.04290 0.09188 0.01376 -0.04138 -0.00885 147 3PX -0.03338 -0.01921 -0.03756 0.00244 -0.01195 148 3PY -0.00693 -0.08467 -0.00727 0.04880 0.01788 149 3PZ -0.05143 -0.00861 -0.03398 -0.02526 -0.03889 150 4XX 0.00421 0.00008 0.00093 0.00159 0.00276 151 4YY 0.00180 -0.00720 0.00001 0.00371 0.00215 152 4ZZ -0.00101 -0.00217 -0.00108 0.00114 -0.00116 153 4XY -0.00041 -0.00026 -0.00242 -0.00102 0.00007 154 4XZ -0.00044 0.00010 0.00045 -0.00055 -0.00064 155 4YZ -0.00009 -0.00036 0.00043 0.00044 -0.00008 156 20 O 1S -0.01988 0.03773 -0.00344 -0.01121 0.01009 157 2S 0.04697 -0.09440 0.01230 0.02297 -0.02343 158 2PX 0.17304 0.04542 -0.03581 0.01924 0.03990 159 2PY -0.06312 -0.07611 -0.00342 0.05265 -0.00714 160 2PZ -0.05816 -0.06974 0.07740 -0.02169 -0.02653 161 3S 0.03633 -0.14983 0.01353 0.01536 -0.03898 162 3PX 0.08390 0.01001 -0.02206 0.00570 0.01127 163 3PY -0.04917 -0.05564 -0.00329 0.03275 -0.00735 164 3PZ -0.04762 -0.04444 0.03507 -0.01627 -0.02789 165 4XX 0.00716 0.00725 0.00372 0.00308 0.00427 166 4YY 0.00339 0.00313 0.00004 -0.00292 0.00117 167 4ZZ -0.00856 0.00193 -0.00278 0.00059 -0.00304 168 4XY -0.00954 -0.00533 0.00165 0.00190 -0.00202 169 4XZ 0.00248 -0.00496 0.00095 -0.00050 0.00222 170 4YZ 0.00084 0.00403 -0.00479 -0.00125 -0.00037 171 21 C 1S 0.00238 0.00617 -0.00602 -0.00629 0.00012 172 2S -0.00500 -0.00901 0.01121 0.01390 0.00467 173 2PX -0.02082 -0.04398 0.01726 -0.00108 -0.00867 174 2PY -0.03272 0.02060 0.03479 -0.03131 -0.02149 175 2PZ 0.00547 0.03757 -0.01851 0.00235 -0.00071 176 3S -0.00157 0.00757 0.01703 0.02188 0.01467 177 3PX -0.02154 -0.02343 -0.00030 -0.00127 -0.01086 178 3PY -0.02527 0.00817 0.01618 -0.00245 -0.00597 179 3PZ 0.00146 0.01148 -0.00868 -0.00386 -0.00494 180 4XX 0.00539 0.00042 -0.00289 -0.00021 0.00131 181 4YY -0.00653 -0.00439 0.00399 -0.00207 -0.00334 182 4ZZ 0.00278 0.00313 -0.00186 0.00166 0.00197 183 4XY 0.00317 0.00073 0.00349 -0.00248 -0.00092 184 4XZ -0.00223 0.00206 0.00017 0.00032 -0.00070 185 4YZ 0.00166 -0.00096 0.00043 0.00270 0.00220 186 22 H 1S 0.01095 0.01150 -0.01123 0.00269 0.00345 187 2S -0.00413 -0.00135 -0.02453 -0.00762 -0.01210 188 23 H 1S 0.00846 0.01995 -0.00692 0.00932 0.00674 189 2S 0.00896 0.01801 -0.01031 0.00665 0.00669 91 92 93 94 95 91 4XX 0.00279 92 4YY -0.00096 0.00119 93 4ZZ -0.00042 -0.00014 0.00147 94 4XY -0.00081 0.00014 0.00047 0.00154 95 4XZ -0.00014 0.00062 -0.00038 0.00033 0.00159 96 4YZ 0.00048 -0.00009 0.00011 -0.00059 -0.00003 97 10 H 1S -0.00943 0.00045 0.00455 0.00711 -0.00422 98 2S -0.00736 0.00036 0.00607 0.00609 -0.00365 99 11 H 1S -0.00001 0.00151 -0.00082 0.00164 0.00037 100 2S -0.00159 0.00242 -0.00073 0.00011 -0.00076 101 12 H 1S -0.00033 0.00016 -0.00012 0.00120 0.00046 102 2S 0.00011 -0.00005 -0.00055 0.00164 0.00139 103 13 C 1S -0.00112 0.00020 -0.00020 -0.00013 0.00002 104 2S 0.00193 -0.00096 -0.00010 0.00022 -0.00014 105 2PX -0.00477 0.00147 0.00069 -0.00048 -0.00043 106 2PY 0.00028 -0.00045 -0.00045 -0.00023 -0.00014 107 2PZ -0.00072 -0.00008 0.00035 0.00059 0.00087 108 3S 0.00006 -0.00008 0.00187 0.00202 0.00168 109 3PX -0.00132 -0.00013 0.00029 -0.00018 -0.00055 110 3PY -0.00019 -0.00015 0.00027 -0.00059 -0.00079 111 3PZ -0.00203 0.00025 0.00152 0.00083 -0.00064 112 4XX 0.00011 -0.00009 -0.00007 0.00009 0.00039 113 4YY -0.00009 0.00008 0.00007 0.00004 -0.00014 114 4ZZ -0.00014 0.00002 0.00009 -0.00011 -0.00034 115 4XY -0.00014 0.00000 0.00006 -0.00003 -0.00001 116 4XZ -0.00015 0.00006 -0.00003 0.00000 -0.00002 117 4YZ -0.00011 0.00005 0.00000 0.00003 -0.00004 118 14 H 1S 0.00062 -0.00027 0.00005 -0.00054 -0.00136 119 2S -0.00146 0.00033 0.00086 -0.00068 -0.00275 120 15 H 1S -0.00147 0.00012 0.00003 0.00014 0.00094 121 2S -0.00035 0.00015 -0.00124 -0.00024 0.00234 122 16 C 1S -0.00010 0.00000 -0.00047 -0.00011 0.00025 123 2S 0.00008 0.00020 0.00086 0.00063 -0.00036 124 2PX -0.00053 0.00044 -0.00098 -0.00101 0.00023 125 2PY 0.00021 0.00038 -0.00006 -0.00043 -0.00046 126 2PZ -0.00045 0.00045 0.00082 -0.00013 -0.00011 127 3S -0.00159 -0.00019 0.00257 0.00072 -0.00284 128 3PX -0.00057 0.00071 -0.00045 -0.00024 0.00032 129 3PY 0.00036 0.00028 -0.00046 -0.00113 -0.00107 130 3PZ -0.00028 0.00005 0.00081 0.00014 -0.00056 131 4XX -0.00007 0.00008 -0.00008 -0.00034 -0.00009 132 4YY 0.00003 -0.00002 0.00002 0.00013 0.00005 133 4ZZ -0.00001 -0.00004 0.00005 0.00023 0.00006 134 4XY -0.00012 0.00003 0.00005 0.00006 -0.00001 135 4XZ -0.00002 0.00004 -0.00008 -0.00009 0.00001 136 4YZ 0.00003 -0.00003 -0.00002 -0.00005 0.00000 137 17 H 1S 0.00039 -0.00047 0.00004 0.00090 0.00026 138 2S 0.00064 -0.00063 -0.00006 0.00122 0.00055 139 18 H 1S -0.00016 0.00037 -0.00039 -0.00126 -0.00027 140 2S 0.00090 0.00022 -0.00168 -0.00296 -0.00026 141 19 O 1S 0.00007 -0.00111 -0.00031 -0.00022 -0.00016 142 2S 0.00015 0.00170 0.00077 0.00028 0.00043 143 2PX -0.00250 0.00338 0.00249 0.00686 -0.00001 144 2PY -0.00132 0.00516 0.00015 0.00421 0.00111 145 2PZ -0.00205 -0.00174 0.00387 -0.00376 -0.00223 146 3S -0.00295 0.00285 0.00111 0.00040 0.00182 147 3PX -0.00159 0.00176 0.00200 0.00463 0.00014 148 3PY -0.00135 0.00394 0.00012 0.00255 0.00088 149 3PZ -0.00189 -0.00074 0.00316 -0.00118 -0.00126 150 4XX -0.00004 0.00013 -0.00003 -0.00036 -0.00005 151 4YY 0.00015 0.00004 0.00000 0.00042 -0.00011 152 4ZZ 0.00026 -0.00013 0.00003 -0.00010 0.00011 153 4XY -0.00037 0.00043 -0.00018 0.00035 0.00009 154 4XZ 0.00004 -0.00025 0.00013 -0.00002 -0.00009 155 4YZ 0.00011 -0.00024 0.00030 -0.00028 -0.00013 156 20 O 1S -0.00436 0.00165 0.00024 0.00515 0.00435 157 2S 0.01093 -0.00372 -0.00008 -0.01185 -0.01007 158 2PX -0.00559 -0.00748 0.00923 -0.00783 -0.02253 159 2PY -0.01354 0.01637 -0.00240 -0.01149 0.01250 160 2PZ -0.03016 0.00676 0.02321 0.01349 -0.00381 161 3S 0.00898 -0.00007 -0.00058 -0.01638 -0.00819 162 3PX -0.00599 -0.00426 0.00816 -0.00261 -0.01441 163 3PY -0.00914 0.01091 -0.00132 -0.00651 0.00879 164 3PZ -0.02100 0.00439 0.01601 0.00814 -0.00438 165 4XX -0.00034 -0.00010 0.00021 -0.00022 -0.00032 166 4YY 0.00077 -0.00086 0.00009 0.00087 -0.00061 167 4ZZ -0.00006 0.00013 -0.00010 0.00010 0.00032 168 4XY 0.00025 0.00031 -0.00011 0.00019 0.00098 169 4XZ -0.00021 0.00013 0.00025 0.00023 0.00046 170 4YZ 0.00101 -0.00016 -0.00104 -0.00036 0.00015 171 21 C 1S -0.00032 0.00082 -0.00093 -0.00159 0.00004 172 2S 0.00102 -0.00209 0.00192 0.00368 -0.00077 173 2PX 0.00419 -0.00342 0.00300 0.00479 -0.00315 174 2PY -0.00030 -0.00261 0.00348 0.00903 -0.00029 175 2PZ -0.00233 0.00272 -0.00311 -0.00487 0.00270 176 3S -0.00034 -0.00151 0.00127 0.00332 0.00081 177 3PX -0.00021 -0.00139 0.00313 0.00287 -0.00135 178 3PY -0.00235 0.00092 0.00144 0.00429 0.00160 179 3PZ -0.00322 0.00139 0.00066 -0.00142 -0.00099 180 4XX -0.00059 -0.00008 0.00052 0.00017 -0.00070 181 4YY -0.00021 0.00014 0.00041 0.00003 0.00016 182 4ZZ 0.00099 -0.00010 -0.00098 -0.00033 0.00039 183 4XY -0.00005 -0.00051 0.00054 0.00035 -0.00068 184 4XZ -0.00062 0.00029 0.00015 -0.00024 0.00037 185 4YZ -0.00094 0.00046 0.00030 -0.00017 -0.00005 186 22 H 1S -0.00349 0.00060 0.00141 0.00014 -0.00067 187 2S -0.00588 0.00093 0.00389 0.00059 -0.00223 188 23 H 1S 0.00218 0.00015 -0.00331 -0.00176 0.00214 189 2S 0.00551 0.00001 -0.00594 -0.00293 0.00407 96 97 98 99 100 96 4YZ 0.00176 97 10 H 1S -0.01374 0.21633 98 2S -0.01066 0.15745 0.13908 99 11 H 1S 0.00203 -0.01031 -0.00561 0.21686 100 2S 0.00161 -0.00799 0.00025 0.17350 0.16205 101 12 H 1S 0.00072 -0.00262 -0.00567 0.00169 -0.00081 102 2S 0.00148 -0.01114 -0.01704 -0.00081 -0.00314 103 13 C 1S -0.00081 0.00473 0.00064 0.01151 0.01434 104 2S 0.00141 -0.01028 -0.00562 -0.02257 -0.02535 105 2PX -0.00193 0.01448 0.00184 0.02740 0.05564 106 2PY -0.00024 -0.00276 0.00414 -0.03143 -0.05920 107 2PZ -0.00061 0.00624 -0.01445 -0.01831 -0.03456 108 3S 0.00455 -0.02357 -0.01601 -0.06953 -0.06724 109 3PX -0.00043 0.00425 -0.00306 0.02406 0.03287 110 3PY 0.00078 -0.00589 0.00169 -0.00880 -0.01660 111 3PZ -0.00013 0.01184 0.00292 -0.01575 -0.01998 112 4XX -0.00010 -0.00021 -0.00285 -0.00125 -0.00309 113 4YY 0.00009 0.00006 0.00052 0.00663 0.00729 114 4ZZ 0.00001 0.00055 0.00287 -0.00218 -0.00200 115 4XY -0.00008 0.00055 0.00005 -0.00399 -0.00168 116 4XZ -0.00013 0.00099 0.00005 0.00081 0.00265 117 4YZ 0.00001 0.00022 -0.00053 0.00280 0.00136 118 14 H 1S 0.00052 -0.00289 0.01710 -0.01339 -0.00888 119 2S -0.00084 0.01298 0.03373 -0.01171 -0.00380 120 15 H 1S -0.00095 0.00413 -0.01030 -0.00886 -0.00449 121 2S -0.00230 0.00470 -0.01672 -0.00643 -0.00408 122 16 C 1S -0.00021 -0.00066 -0.00224 -0.00751 -0.00960 123 2S 0.00043 0.00220 0.00626 0.01490 0.01944 124 2PX -0.00102 -0.00079 -0.00143 -0.00383 -0.01758 125 2PY 0.00042 -0.00164 -0.00417 0.03613 0.05991 126 2PZ 0.00011 0.00356 0.01262 0.00232 0.01232 127 3S 0.00142 0.00824 0.02063 0.04961 0.05419 128 3PX -0.00083 0.00195 0.00359 -0.00017 -0.00511 129 3PY -0.00020 -0.00038 -0.00127 0.03677 0.04907 130 3PZ 0.00043 0.00389 0.00846 0.00311 0.00670 131 4XX -0.00039 0.00136 0.00241 -0.00025 0.00000 132 4YY 0.00016 -0.00062 -0.00078 -0.00015 0.00024 133 4ZZ 0.00020 -0.00044 -0.00158 -0.00080 -0.00220 134 4XY 0.00001 0.00035 -0.00002 0.00173 0.00267 135 4XZ -0.00009 0.00006 0.00012 -0.00023 -0.00082 136 4YZ -0.00009 0.00025 -0.00043 -0.00101 -0.00140 137 17 H 1S 0.00062 -0.00246 -0.00974 -0.00677 -0.01828 138 2S 0.00115 -0.00399 -0.01735 -0.01312 -0.02669 139 18 H 1S -0.00132 0.00313 0.01018 -0.00591 -0.01371 140 2S -0.00265 0.00106 0.00772 -0.01302 -0.01917 141 19 O 1S 0.00026 -0.00265 -0.00169 0.00048 0.00100 142 2S -0.00053 0.00783 0.00593 -0.00140 -0.00282 143 2PX -0.00517 0.02605 0.04530 -0.00153 -0.01117 144 2PY -0.00299 0.02162 0.04581 -0.00489 -0.00106 145 2PZ 0.00258 -0.00715 -0.00165 0.00587 0.00047 146 3S -0.00035 0.01279 0.00238 -0.00321 -0.00367 147 3PX -0.00255 0.01795 0.02954 -0.00077 -0.00836 148 3PY -0.00213 0.01683 0.03205 -0.00496 -0.00213 149 3PZ 0.00244 -0.00374 0.00116 0.00480 -0.00030 150 4XX -0.00015 -0.00001 0.00043 -0.00019 0.00000 151 4YY -0.00028 0.00069 0.00214 -0.00005 -0.00007 152 4ZZ 0.00038 -0.00050 -0.00118 0.00001 -0.00017 153 4XY -0.00021 -0.00081 0.00029 0.00016 0.00006 154 4XZ -0.00022 0.00096 0.00121 0.00006 0.00017 155 4YZ -0.00003 0.00078 0.00077 -0.00012 -0.00046 156 20 O 1S -0.00352 0.01381 0.01475 0.00148 -0.00442 157 2S 0.00773 -0.02885 -0.02981 -0.00291 0.00951 158 2PX 0.01170 -0.01241 -0.01395 -0.00808 0.00298 159 2PY 0.00870 -0.01632 -0.02131 -0.00418 0.01901 160 2PZ 0.00182 0.04484 0.07874 -0.00407 0.00747 161 3S 0.01327 -0.06874 -0.05965 -0.00642 0.01511 162 3PX 0.00718 -0.00101 0.00491 -0.00602 0.00294 163 3PY 0.00522 -0.00950 -0.01041 -0.00281 0.01218 164 3PZ 0.00276 0.03317 0.05540 -0.00082 0.00935 165 4XX -0.00006 0.00318 0.00069 -0.00067 -0.00086 166 4YY -0.00071 0.00071 0.00184 0.00099 -0.00059 167 4ZZ -0.00031 0.00465 0.00372 0.00020 0.00019 168 4XY -0.00048 0.00297 0.00316 0.00043 0.00007 169 4XZ 0.00017 -0.00406 -0.00183 0.00029 -0.00010 170 4YZ 0.00006 -0.00290 -0.00412 0.00070 0.00024 171 21 C 1S 0.00151 -0.00723 -0.00748 -0.00015 0.00090 172 2S -0.00355 0.01939 0.02079 -0.00015 -0.00368 173 2PX -0.00422 0.02076 0.03118 0.00140 -0.00457 174 2PY -0.00626 0.02875 0.03027 0.00181 -0.00569 175 2PZ 0.00266 -0.01796 -0.03159 0.00151 0.00599 176 3S -0.00459 0.02893 0.02492 0.00087 -0.00302 177 3PX -0.00122 0.01522 0.02171 0.00032 -0.00193 178 3PY -0.00304 0.02203 0.01995 -0.00126 -0.00296 179 3PZ 0.00192 -0.00650 -0.00841 0.00044 0.00366 180 4XX 0.00026 -0.00053 0.00085 -0.00039 -0.00030 181 4YY 0.00007 0.00076 0.00136 0.00007 0.00037 182 4ZZ -0.00017 -0.00173 -0.00332 0.00020 -0.00002 183 4XY 0.00001 0.00022 0.00055 -0.00008 -0.00004 184 4XZ 0.00021 0.00060 -0.00027 -0.00024 0.00013 185 4YZ 0.00036 0.00069 0.00090 -0.00044 0.00071 186 22 H 1S 0.00148 -0.00065 0.00024 -0.00156 0.00010 187 2S 0.00346 -0.00188 0.00474 -0.00164 0.00145 188 23 H 1S -0.00066 -0.00698 -0.01629 0.00088 0.00089 189 2S -0.00034 -0.01671 -0.02751 -0.00006 -0.00076 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.17350 0.16206 103 13 C 1S -0.00751 -0.00960 2.05115 104 2S 0.01490 0.01944 -0.05361 0.30652 105 2PX -0.00382 -0.01757 -0.00133 0.00037 0.39666 106 2PY -0.03613 -0.05992 -0.00127 -0.00120 0.00231 107 2PZ 0.00231 0.01229 0.00062 0.00120 0.00649 108 3S 0.04960 0.05420 -0.19024 0.28652 -0.03195 109 3PX -0.00015 -0.00509 0.00149 0.00353 0.18778 110 3PY -0.03677 -0.04907 0.00041 0.00369 0.00914 111 3PZ 0.00310 0.00669 0.00095 -0.00435 -0.00084 112 4XX -0.00025 0.00000 -0.01674 -0.00252 0.00968 113 4YY -0.00015 0.00024 -0.01539 -0.00534 -0.00100 114 4ZZ -0.00080 -0.00219 -0.01741 -0.00107 -0.00429 115 4XY -0.00173 -0.00267 -0.00110 0.00207 0.01297 116 4XZ -0.00023 -0.00082 -0.00077 0.00193 0.01517 117 4YZ 0.00101 0.00140 0.00087 -0.00158 0.00097 118 14 H 1S -0.00677 -0.01827 -0.05206 0.10034 -0.02448 119 2S -0.01312 -0.02668 -0.00589 0.02010 -0.02790 120 15 H 1S -0.00591 -0.01372 -0.05153 0.10010 0.23311 121 2S -0.01302 -0.01918 -0.00653 0.02099 0.21096 122 16 C 1S 0.01151 0.01434 0.01053 -0.02062 0.00375 123 2S -0.02258 -0.02536 -0.02063 0.03299 -0.00831 124 2PX 0.02740 0.05563 0.00377 -0.00835 0.00602 125 2PY 0.03144 0.05924 -0.06331 0.13055 -0.00140 126 2PZ -0.01830 -0.03455 -0.00218 0.00454 -0.00588 127 3S -0.06954 -0.06725 0.00746 0.01143 -0.00864 128 3PX 0.02406 0.03288 0.00181 -0.00685 -0.00929 129 3PY 0.00882 0.01661 -0.01266 0.03969 0.01807 130 3PZ -0.01575 -0.01998 -0.00171 0.00501 0.00158 131 4XX -0.00126 -0.00309 0.00223 -0.00519 0.00022 132 4YY 0.00663 0.00729 -0.00706 0.01217 0.00037 133 4ZZ -0.00218 -0.00200 0.00202 -0.00493 0.00073 134 4XY 0.00399 0.00168 -0.00025 0.00024 0.01113 135 4XZ 0.00081 0.00266 0.00007 -0.00026 -0.00051 136 4YZ -0.00280 -0.00136 0.00015 -0.00012 0.00061 137 17 H 1S -0.01340 -0.00888 0.00779 -0.01967 0.00477 138 2S -0.01172 -0.00381 0.00888 -0.01988 0.01568 139 18 H 1S -0.00886 -0.00448 0.00853 -0.02103 -0.02097 140 2S -0.00642 -0.00407 0.01136 -0.02444 -0.02964 141 19 O 1S 0.00148 -0.00442 0.00002 0.00064 -0.00034 142 2S -0.00291 0.00950 0.00015 -0.00146 0.00140 143 2PX -0.00807 0.00301 -0.00446 0.00828 -0.00959 144 2PY 0.00418 -0.01899 -0.00088 -0.00102 -0.00092 145 2PZ -0.00406 0.00748 -0.00385 0.00809 -0.00854 146 3S -0.00641 0.01510 -0.00038 -0.00485 0.00351 147 3PX -0.00601 0.00296 -0.00405 0.00662 -0.00789 148 3PY 0.00280 -0.01217 -0.00054 -0.00140 -0.00137 149 3PZ -0.00082 0.00935 -0.00407 0.00893 -0.00971 150 4XX -0.00067 -0.00085 0.00023 -0.00036 0.00052 151 4YY 0.00099 -0.00059 0.00008 0.00001 0.00017 152 4ZZ 0.00020 0.00019 -0.00005 0.00035 -0.00016 153 4XY -0.00043 -0.00007 -0.00014 0.00018 -0.00023 154 4XZ 0.00029 -0.00010 0.00001 0.00003 0.00002 155 4YZ -0.00070 -0.00024 0.00000 0.00002 0.00014 156 20 O 1S 0.00048 0.00100 0.00064 -0.00193 0.00414 157 2S -0.00140 -0.00281 -0.00176 0.00366 -0.00773 158 2PX -0.00153 -0.01115 -0.00404 0.01289 -0.01999 159 2PY 0.00489 0.00106 -0.00155 -0.00305 -0.00015 160 2PZ 0.00587 0.00047 -0.00060 -0.00016 -0.00691 161 3S -0.00321 -0.00367 -0.00204 0.01351 -0.03288 162 3PX -0.00077 -0.00835 -0.00295 0.01178 -0.02033 163 3PY 0.00495 0.00213 -0.00147 -0.00235 0.00210 164 3PZ 0.00480 -0.00029 -0.00117 0.00057 -0.00403 165 4XX -0.00019 0.00000 0.00011 -0.00083 0.00175 166 4YY -0.00005 -0.00007 -0.00011 -0.00040 0.00054 167 4ZZ 0.00001 -0.00017 -0.00029 -0.00036 0.00021 168 4XY -0.00016 -0.00006 0.00011 -0.00077 0.00099 169 4XZ 0.00006 0.00017 -0.00009 -0.00010 0.00046 170 4YZ 0.00012 0.00046 -0.00007 0.00040 -0.00031 171 21 C 1S -0.00015 0.00090 -0.00050 0.00072 -0.00123 172 2S -0.00015 -0.00368 0.00125 -0.00252 0.00340 173 2PX 0.00140 -0.00456 0.00154 -0.00266 0.00328 174 2PY -0.00181 0.00568 0.00171 -0.00228 0.00572 175 2PZ 0.00151 0.00599 -0.00016 0.00005 -0.00195 176 3S 0.00087 -0.00301 0.00261 -0.00512 0.00896 177 3PX 0.00032 -0.00192 -0.00080 0.00209 -0.00120 178 3PY 0.00126 0.00295 0.00059 -0.00136 0.00487 179 3PZ 0.00044 0.00367 -0.00061 0.00082 -0.00361 180 4XX -0.00039 -0.00030 -0.00037 0.00088 -0.00103 181 4YY 0.00007 0.00037 0.00012 -0.00037 0.00039 182 4ZZ 0.00020 -0.00002 0.00018 -0.00042 0.00069 183 4XY 0.00008 0.00004 0.00010 0.00010 -0.00034 184 4XZ -0.00024 0.00013 -0.00004 -0.00002 0.00008 185 4YZ 0.00044 -0.00071 0.00000 -0.00018 -0.00017 186 22 H 1S -0.00156 0.00010 -0.00162 0.00346 -0.00433 187 2S -0.00163 0.00146 -0.00380 0.00822 -0.01105 188 23 H 1S 0.00088 0.00089 0.00091 -0.00183 0.00231 189 2S -0.00006 -0.00077 0.00033 -0.00043 0.00177 106 107 108 109 110 106 2PY 0.38323 107 2PZ -0.00316 0.39949 108 3S -0.00218 0.02233 0.32377 109 3PX 0.00202 0.00484 -0.01637 0.09297 110 3PY 0.17347 0.00027 -0.00064 0.00427 0.08647 111 3PZ -0.00158 0.17747 0.01083 -0.00154 0.00038 112 4XX 0.00854 0.01359 -0.00065 0.00503 0.00320 113 4YY -0.01551 0.00045 -0.00522 -0.00065 -0.00595 114 4ZZ 0.01054 -0.01668 -0.00056 -0.00222 0.00452 115 4XY 0.00023 0.00088 0.00178 0.00630 0.00086 116 4XZ 0.00019 -0.00316 0.00069 0.00694 0.00062 117 4YZ -0.00024 0.01424 -0.00149 0.00056 -0.00015 118 14 H 1S 0.08976 -0.25004 0.08370 -0.01210 0.04106 119 2S 0.07903 -0.23138 0.00271 -0.01553 0.03525 120 15 H 1S 0.08016 0.09897 0.08407 0.11312 0.04159 121 2S 0.06619 0.08880 0.00464 0.10196 0.03103 122 16 C 1S 0.06331 -0.00216 0.00746 0.00181 0.01267 123 2S -0.13056 0.00451 0.01143 -0.00684 -0.03969 124 2PX 0.00150 -0.00588 -0.00868 -0.00928 -0.01803 125 2PY -0.31634 -0.00014 0.12497 0.00030 -0.14596 126 2PZ 0.00005 0.00474 0.00620 -0.00196 0.00871 127 3S -0.12498 0.00618 -0.01704 -0.00592 -0.02503 128 3PX -0.00026 -0.00197 -0.00592 -0.01046 -0.00888 129 3PY -0.14595 -0.00876 0.02501 0.00890 -0.06562 130 3PZ 0.00359 -0.00564 0.00729 0.00134 0.00595 131 4XX 0.00784 -0.00090 -0.00731 -0.00034 0.00388 132 4YY -0.00836 0.00006 0.01379 0.00055 -0.00456 133 4ZZ 0.00793 0.00004 -0.00396 0.00035 0.00349 134 4XY 0.00021 0.00059 0.00015 0.00577 0.00041 135 4XZ -0.00091 0.00006 -0.00043 -0.00070 -0.00122 136 4YZ -0.00023 0.01138 -0.00056 0.00027 0.00011 137 17 H 1S 0.02939 0.02209 -0.02395 0.00125 0.01644 138 2S 0.05578 0.03788 -0.01485 0.00735 0.02244 139 18 H 1S 0.02620 -0.01110 -0.03284 -0.01852 0.01113 140 2S 0.05047 -0.02454 -0.04055 -0.02196 0.01664 141 19 O 1S 0.00026 -0.00049 -0.00425 0.00122 0.00172 142 2S -0.00007 0.00058 0.01043 -0.00321 -0.00463 143 2PX -0.00577 0.00505 0.04162 -0.00471 -0.00575 144 2PY -0.00275 0.00170 0.01331 -0.00930 -0.00788 145 2PZ -0.00256 0.00624 0.03623 -0.00173 0.00516 146 3S -0.00365 0.00458 0.01265 -0.00275 -0.00555 147 3PX -0.00664 0.00575 0.03330 -0.00321 -0.00439 148 3PY -0.00180 0.00081 0.00878 -0.00709 -0.00598 149 3PZ -0.00195 0.00541 0.03589 -0.00270 0.00392 150 4XX 0.00043 -0.00041 -0.00100 0.00015 0.00019 151 4YY -0.00004 -0.00027 0.00005 -0.00019 -0.00057 152 4ZZ 0.00031 -0.00001 0.00059 0.00019 0.00031 153 4XY -0.00004 0.00008 0.00158 -0.00022 -0.00009 154 4XZ 0.00011 0.00004 -0.00062 0.00010 0.00026 155 4YZ 0.00004 0.00014 0.00032 0.00014 0.00002 156 20 O 1S -0.00136 0.00133 -0.00161 0.00119 -0.00393 157 2S 0.00301 -0.00112 -0.00383 0.00055 0.00852 158 2PX 0.00290 -0.00121 0.02142 -0.00146 0.01608 159 2PY 0.00235 0.00320 0.04255 -0.01662 0.00365 160 2PZ -0.00118 0.00938 0.04318 -0.01325 0.00752 161 3S 0.00843 -0.01486 0.01907 -0.01659 0.01504 162 3PX 0.00157 -0.00386 0.02122 -0.00605 0.01185 163 3PY 0.00060 0.00347 0.02861 -0.00979 0.00185 164 3PZ -0.00125 0.00927 0.03303 -0.00803 0.00796 165 4XX -0.00010 0.00099 -0.00092 0.00107 -0.00032 166 4YY -0.00023 0.00054 -0.00337 0.00111 -0.00052 167 4ZZ 0.00013 0.00100 -0.00053 -0.00004 0.00003 168 4XY -0.00042 0.00011 -0.00078 -0.00006 -0.00081 169 4XZ -0.00006 0.00004 0.00109 -0.00001 -0.00009 170 4YZ -0.00002 -0.00041 -0.00068 0.00032 -0.00005 171 21 C 1S 0.00126 0.00031 0.00436 -0.00141 0.00143 172 2S -0.00219 -0.00057 -0.01041 0.00228 -0.00414 173 2PX -0.00234 0.00015 -0.01860 0.00183 -0.00674 174 2PY -0.00213 0.00242 -0.01406 0.00667 -0.00264 175 2PZ 0.00044 -0.00434 -0.00166 -0.00139 -0.00023 176 3S -0.00823 -0.00379 -0.01776 0.00459 -0.00902 177 3PX -0.00162 0.00483 0.00293 -0.00020 -0.00048 178 3PY -0.00139 0.00302 0.00094 0.00136 -0.00281 179 3PZ -0.00064 -0.00273 0.00636 -0.00204 0.00047 180 4XX 0.00025 0.00042 0.00336 -0.00019 0.00089 181 4YY 0.00001 0.00033 0.00023 -0.00023 0.00006 182 4ZZ 0.00003 -0.00072 -0.00327 0.00055 -0.00064 183 4XY 0.00019 -0.00018 -0.00169 0.00040 0.00054 184 4XZ 0.00025 0.00028 0.00121 -0.00015 0.00047 185 4YZ 0.00019 0.00010 0.00112 -0.00082 0.00025 186 22 H 1S 0.00059 0.00197 0.01717 -0.00140 0.00453 187 2S 0.00185 0.00603 0.03356 -0.00442 0.00888 188 23 H 1S 0.00000 -0.00341 -0.01360 0.00162 -0.00300 189 2S 0.00445 0.00076 -0.01447 0.00157 0.00018 111 112 113 114 115 111 3PZ 0.08271 112 4XX 0.00536 0.00153 113 4YY 0.00045 -0.00038 0.00127 114 4ZZ -0.00689 -0.00058 -0.00033 0.00155 115 4XY 0.00023 0.00036 -0.00020 -0.00014 0.00088 116 4XZ -0.00156 0.00030 -0.00004 -0.00018 0.00052 117 4YZ 0.00661 0.00044 0.00014 -0.00057 -0.00002 118 14 H 1S -0.11150 -0.00846 -0.00538 0.01400 -0.00040 119 2S -0.09959 -0.00909 -0.00363 0.01434 -0.00121 120 15 H 1S 0.03866 0.01136 -0.00571 -0.00523 0.00927 121 2S 0.03305 0.01196 -0.00452 -0.00596 0.00842 122 16 C 1S -0.00170 0.00223 -0.00706 0.00202 0.00025 123 2S 0.00500 -0.00519 0.01217 -0.00493 -0.00024 124 2PX 0.00157 0.00023 0.00036 0.00073 -0.01113 125 2PY -0.00363 -0.00784 0.00836 -0.00793 0.00020 126 2PZ -0.00564 -0.00090 0.00006 0.00003 -0.00059 127 3S 0.00728 -0.00731 0.01379 -0.00396 -0.00016 128 3PX 0.00134 -0.00033 0.00055 0.00035 -0.00577 129 3PY -0.00598 -0.00388 0.00456 -0.00349 0.00040 130 3PZ -0.00517 -0.00074 -0.00020 0.00061 -0.00005 131 4XX -0.00074 0.00007 -0.00014 0.00032 -0.00030 132 4YY -0.00020 -0.00014 -0.00008 -0.00021 0.00009 133 4ZZ 0.00062 0.00032 -0.00021 0.00015 0.00014 134 4XY 0.00005 0.00030 -0.00009 -0.00014 0.00070 135 4XZ 0.00024 -0.00001 0.00009 -0.00002 -0.00045 136 4YZ 0.00525 0.00040 0.00006 -0.00049 0.00010 137 17 H 1S 0.01655 0.00176 0.00198 -0.00106 0.00105 138 2S 0.02272 0.00410 -0.00145 -0.00102 0.00161 139 18 H 1S -0.00304 -0.00127 0.00262 0.00140 -0.00739 140 2S -0.01157 -0.00072 -0.00058 0.00307 -0.00693 141 19 O 1S -0.00038 -0.00011 0.00001 0.00008 -0.00018 142 2S 0.00061 0.00039 -0.00012 -0.00030 0.00041 143 2PX 0.00655 -0.00058 0.00045 0.00016 0.00040 144 2PY 0.00618 0.00000 -0.00020 -0.00044 0.00005 145 2PZ 0.00345 -0.00092 0.00033 0.00053 -0.00015 146 3S 0.00332 0.00014 0.00006 -0.00011 0.00126 147 3PX 0.00569 -0.00048 0.00042 0.00002 0.00041 148 3PY 0.00458 -0.00011 -0.00023 -0.00010 0.00009 149 3PZ 0.00404 -0.00081 0.00033 0.00037 -0.00027 150 4XX -0.00023 0.00003 -0.00003 0.00003 -0.00002 151 4YY 0.00005 0.00004 -0.00003 -0.00004 -0.00001 152 4ZZ -0.00016 0.00007 -0.00003 -0.00006 -0.00002 153 4XY 0.00012 -0.00005 0.00003 0.00003 0.00003 154 4XZ -0.00008 -0.00002 0.00001 0.00001 -0.00002 155 4YZ -0.00001 0.00005 -0.00004 -0.00002 0.00000 156 20 O 1S 0.00017 0.00050 -0.00002 -0.00035 0.00018 157 2S -0.00041 -0.00096 0.00017 0.00085 -0.00032 158 2PX 0.02101 -0.00466 0.00196 0.00403 -0.00041 159 2PY 0.00731 -0.00041 -0.00047 -0.00049 -0.00003 160 2PZ 0.03873 -0.00284 0.00139 0.00259 -0.00015 161 3S -0.00409 -0.00305 0.00000 0.00216 -0.00120 162 3PX 0.01550 -0.00405 0.00152 0.00324 -0.00049 163 3PY 0.00514 -0.00008 -0.00027 -0.00050 0.00005 164 3PZ 0.02941 -0.00276 0.00145 0.00224 -0.00003 165 4XX 0.00081 0.00026 -0.00006 -0.00013 0.00006 166 4YY -0.00018 0.00005 0.00004 0.00001 0.00000 167 4ZZ 0.00022 -0.00003 0.00002 0.00000 0.00001 168 4XY -0.00057 0.00018 -0.00007 -0.00016 0.00002 169 4XZ 0.00006 0.00012 -0.00002 -0.00009 0.00001 170 4YZ -0.00145 0.00002 0.00000 -0.00006 -0.00001 171 21 C 1S 0.00029 -0.00013 -0.00003 0.00000 0.00003 172 2S -0.00005 0.00034 -0.00014 -0.00003 -0.00002 173 2PX -0.00225 0.00069 -0.00023 -0.00040 0.00002 174 2PY 0.00128 0.00076 0.00011 -0.00028 0.00032 175 2PZ -0.00602 -0.00068 -0.00005 0.00037 -0.00006 176 3S -0.00192 0.00058 -0.00022 -0.00026 -0.00003 177 3PX 0.00333 0.00017 0.00021 -0.00035 0.00000 178 3PY 0.00266 0.00069 -0.00012 -0.00055 0.00032 179 3PZ 0.00139 -0.00120 0.00021 0.00100 -0.00006 180 4XX 0.00137 -0.00018 0.00010 0.00015 0.00000 181 4YY 0.00035 0.00006 -0.00003 -0.00004 0.00000 182 4ZZ -0.00178 0.00012 -0.00006 -0.00010 0.00000 183 4XY 0.00047 -0.00009 0.00005 0.00012 -0.00003 184 4XZ 0.00038 0.00001 -0.00001 0.00000 0.00000 185 4YZ 0.00109 -0.00013 0.00003 0.00009 -0.00001 186 22 H 1S 0.00619 -0.00076 0.00041 0.00057 -0.00003 187 2S 0.01146 -0.00152 0.00085 0.00091 -0.00005 188 23 H 1S -0.00783 0.00035 -0.00029 -0.00032 0.00000 189 2S -0.01053 0.00134 -0.00047 -0.00133 0.00007 116 117 118 119 120 116 4XZ 0.00075 117 4YZ -0.00012 0.00093 118 14 H 1S 0.00149 -0.01017 0.21600 119 2S 0.00023 -0.00936 0.17997 0.17432 120 15 H 1S 0.00900 0.00338 -0.02492 -0.05567 0.21404 121 2S 0.00806 0.00346 -0.05040 -0.06341 0.17435 122 16 C 1S 0.00007 -0.00015 0.00779 0.00888 0.00852 123 2S -0.00026 0.00012 -0.01968 -0.01988 -0.02103 124 2PX -0.00051 -0.00061 0.00478 0.01569 -0.02096 125 2PY 0.00091 -0.00022 -0.02939 -0.05578 -0.02620 126 2PZ 0.00006 -0.01138 0.02208 0.03786 -0.01111 127 3S -0.00043 0.00057 -0.02396 -0.01488 -0.03282 128 3PX -0.00070 -0.00027 0.00125 0.00736 -0.01853 129 3PY 0.00122 0.00012 -0.01644 -0.02244 -0.01113 130 3PZ 0.00024 -0.00525 0.01654 0.02271 -0.00304 131 4XX -0.00001 -0.00040 0.00176 0.00410 -0.00127 132 4YY 0.00009 -0.00006 0.00198 -0.00145 0.00262 133 4ZZ -0.00002 0.00049 -0.00106 -0.00102 0.00140 134 4XY 0.00045 0.00010 -0.00105 -0.00161 0.00739 135 4XZ -0.00004 0.00008 -0.00032 0.00009 -0.00125 136 4YZ -0.00008 0.00081 -0.00799 -0.00790 0.00335 137 17 H 1S -0.00032 0.00799 -0.02861 -0.03352 0.01648 138 2S 0.00009 0.00790 -0.03352 -0.04025 0.03363 139 18 H 1S -0.00125 -0.00335 0.01647 0.03362 -0.03163 140 2S -0.00134 -0.00364 0.02911 0.04538 -0.03405 141 19 O 1S 0.00001 -0.00005 0.00075 0.00087 -0.00077 142 2S 0.00003 -0.00003 -0.00153 -0.00203 0.00248 143 2PX -0.00074 0.00015 -0.00108 -0.00528 -0.00216 144 2PY -0.00021 -0.00010 -0.00119 0.00152 0.00012 145 2PZ -0.00043 0.00048 -0.00063 -0.00529 -0.00373 146 3S -0.00011 0.00072 -0.00568 -0.00446 0.00387 147 3PX -0.00065 0.00030 -0.00258 -0.00619 -0.00165 148 3PY -0.00022 -0.00002 -0.00037 0.00247 -0.00063 149 3PZ -0.00050 0.00030 0.00011 -0.00476 -0.00386 150 4XX 0.00003 -0.00004 0.00032 0.00059 0.00007 151 4YY 0.00002 -0.00005 0.00012 0.00022 0.00014 152 4ZZ 0.00000 -0.00005 0.00004 -0.00048 0.00022 153 4XY -0.00003 0.00001 0.00003 -0.00012 -0.00010 154 4XZ 0.00001 0.00001 0.00008 0.00015 -0.00006 155 4YZ 0.00002 -0.00001 -0.00010 -0.00020 0.00022 156 20 O 1S 0.00016 -0.00006 -0.00244 -0.00140 0.00273 157 2S -0.00024 0.00018 0.00415 0.00216 -0.00508 158 2PX -0.00147 0.00062 0.01493 0.02742 -0.02055 159 2PY -0.00040 0.00048 -0.00162 -0.00406 0.00018 160 2PZ -0.00075 0.00132 0.00399 0.02761 -0.01206 161 3S -0.00098 -0.00017 0.01954 0.01450 -0.02108 162 3PX -0.00119 0.00035 0.01454 0.02441 -0.01922 163 3PY -0.00023 0.00031 -0.00239 -0.00420 0.00158 164 3PZ -0.00070 0.00117 0.00247 0.02000 -0.00950 165 4XX 0.00008 0.00002 -0.00118 -0.00093 0.00136 166 4YY 0.00002 0.00002 -0.00057 -0.00010 0.00023 167 4ZZ -0.00003 0.00004 -0.00054 -0.00031 0.00012 168 4XY 0.00005 -0.00002 -0.00069 -0.00094 0.00079 169 4XZ 0.00001 -0.00001 -0.00032 -0.00061 0.00048 170 4YZ 0.00000 -0.00003 0.00005 -0.00100 0.00005 171 21 C 1S -0.00014 0.00001 0.00031 -0.00050 -0.00031 172 2S 0.00021 -0.00010 -0.00085 0.00186 0.00105 173 2PX 0.00037 -0.00021 -0.00206 0.00051 0.00241 174 2PY 0.00044 0.00010 -0.00340 -0.00101 0.00419 175 2PZ -0.00027 0.00000 0.00260 -0.00021 -0.00261 176 3S 0.00046 -0.00017 -0.00175 0.00228 0.00206 177 3PX 0.00005 -0.00003 -0.00238 -0.00191 0.00078 178 3PY 0.00031 0.00011 -0.00355 -0.00314 0.00463 179 3PZ -0.00041 0.00023 0.00360 0.00554 -0.00496 180 4XX -0.00008 0.00004 0.00046 0.00071 -0.00070 181 4YY 0.00004 0.00002 -0.00031 -0.00007 0.00027 182 4ZZ 0.00004 -0.00006 -0.00010 -0.00079 0.00052 183 4XY 0.00000 0.00001 0.00047 0.00118 -0.00055 184 4XZ -0.00001 0.00001 -0.00007 -0.00011 0.00009 185 4YZ -0.00004 0.00003 0.00027 0.00106 -0.00047 186 22 H 1S -0.00036 0.00021 0.00166 0.00239 -0.00314 187 2S -0.00075 0.00040 0.00247 0.00285 -0.00621 188 23 H 1S 0.00013 -0.00025 -0.00002 -0.00284 0.00147 189 2S 0.00033 -0.00046 -0.00306 -0.01091 0.00574 121 122 123 124 125 121 2S 0.16534 122 16 C 1S 0.01135 2.05115 123 2S -0.02444 -0.05361 0.30652 124 2PX -0.02963 -0.00133 0.00037 0.39666 125 2PY -0.05048 0.00127 0.00120 -0.00231 0.38323 126 2PZ -0.02456 0.00062 0.00120 0.00648 0.00316 127 3S -0.04050 -0.19023 0.28651 -0.03194 0.00216 128 3PX -0.02196 0.00149 0.00353 0.18779 -0.00202 129 3PY -0.01663 -0.00041 -0.00368 -0.00914 0.17346 130 3PZ -0.01157 0.00095 -0.00435 -0.00085 0.00159 131 4XX -0.00072 -0.01674 -0.00252 0.00969 -0.00854 132 4YY -0.00057 -0.01539 -0.00534 -0.00101 0.01551 133 4ZZ 0.00308 -0.01741 -0.00107 -0.00429 -0.01054 134 4XY 0.00693 0.00110 -0.00207 -0.01297 0.00022 135 4XZ -0.00134 -0.00077 0.00193 0.01516 -0.00018 136 4YZ 0.00364 -0.00087 0.00158 -0.00097 -0.00023 137 17 H 1S 0.02912 -0.05206 0.10034 -0.02448 -0.08970 138 2S 0.04539 -0.00589 0.02010 -0.02791 -0.07898 139 18 H 1S -0.03405 -0.05153 0.10010 0.23315 -0.08012 140 2S -0.03094 -0.00653 0.02099 0.21099 -0.06616 141 19 O 1S -0.00185 0.00064 -0.00193 0.00414 0.00136 142 2S 0.00570 -0.00176 0.00365 -0.00772 -0.00300 143 2PX -0.01264 -0.00403 0.01288 -0.01997 -0.00289 144 2PY 0.00374 0.00155 0.00305 0.00016 0.00235 145 2PZ -0.02051 -0.00060 -0.00015 -0.00691 0.00119 146 3S 0.00790 -0.00204 0.01350 -0.03285 -0.00843 147 3PX -0.01033 -0.00294 0.01177 -0.02030 -0.00157 148 3PY 0.00250 0.00148 0.00235 -0.00209 0.00060 149 3PZ -0.01890 -0.00117 0.00057 -0.00403 0.00125 150 4XX 0.00020 0.00011 -0.00083 0.00175 0.00010 151 4YY 0.00048 -0.00011 -0.00040 0.00054 0.00023 152 4ZZ 0.00009 -0.00029 -0.00036 0.00021 -0.00013 153 4XY -0.00051 -0.00011 0.00077 -0.00099 -0.00041 154 4XZ -0.00020 -0.00009 -0.00010 0.00046 0.00006 155 4YZ 0.00011 0.00007 -0.00040 0.00031 -0.00002 156 20 O 1S 0.00417 0.00001 0.00064 -0.00034 -0.00026 157 2S -0.00822 0.00015 -0.00146 0.00140 0.00007 158 2PX -0.05011 -0.00445 0.00827 -0.00958 0.00576 159 2PY 0.00080 0.00088 0.00102 0.00093 -0.00276 160 2PZ -0.03540 -0.00384 0.00808 -0.00852 0.00255 161 3S -0.02806 -0.00038 -0.00485 0.00351 0.00364 162 3PX -0.04218 -0.00404 0.00661 -0.00788 0.00664 163 3PY 0.00169 0.00054 0.00140 0.00138 -0.00180 164 3PZ -0.03071 -0.00406 0.00893 -0.00969 0.00195 165 4XX 0.00184 0.00023 -0.00036 0.00052 -0.00043 166 4YY 0.00045 0.00008 0.00001 0.00017 0.00004 167 4ZZ 0.00006 -0.00005 0.00035 -0.00016 -0.00031 168 4XY 0.00202 0.00014 -0.00018 0.00023 -0.00004 169 4XZ 0.00064 0.00001 0.00003 0.00002 -0.00011 170 4YZ 0.00039 0.00000 -0.00002 -0.00014 0.00004 171 21 C 1S -0.00119 -0.00050 0.00072 -0.00123 -0.00126 172 2S 0.00377 0.00124 -0.00252 0.00340 0.00219 173 2PX 0.00918 0.00154 -0.00266 0.00327 0.00234 174 2PY 0.00610 -0.00171 0.00228 -0.00572 -0.00213 175 2PZ -0.00021 -0.00016 0.00005 -0.00195 -0.00044 176 3S 0.00800 0.00261 -0.00512 0.00896 0.00823 177 3PX -0.00138 -0.00080 0.00209 -0.00120 0.00162 178 3PY 0.00671 -0.00059 0.00136 -0.00486 -0.00139 179 3PZ -0.00879 -0.00060 0.00082 -0.00361 0.00064 180 4XX -0.00269 -0.00037 0.00088 -0.00103 -0.00025 181 4YY 0.00044 0.00012 -0.00037 0.00039 -0.00001 182 4ZZ 0.00215 0.00018 -0.00042 0.00069 -0.00003 183 4XY -0.00105 -0.00010 -0.00010 0.00034 0.00018 184 4XZ -0.00028 -0.00004 -0.00002 0.00008 -0.00025 185 4YZ -0.00082 0.00000 0.00018 0.00017 0.00019 186 22 H 1S -0.01202 -0.00161 0.00346 -0.00432 -0.00059 187 2S -0.02294 -0.00380 0.00821 -0.01104 -0.00185 188 23 H 1S 0.00858 0.00091 -0.00183 0.00230 0.00000 189 2S 0.01585 0.00033 -0.00042 0.00176 -0.00445 126 127 128 129 130 126 2PZ 0.39948 127 3S 0.02233 0.32369 128 3PX 0.00483 -0.01636 0.09297 129 3PY -0.00026 0.00063 -0.00427 0.08647 130 3PZ 0.17746 0.01082 -0.00154 -0.00037 0.08271 131 4XX 0.01359 -0.00064 0.00504 -0.00320 0.00536 132 4YY 0.00046 -0.00522 -0.00065 0.00595 0.00046 133 4ZZ -0.01669 -0.00056 -0.00222 -0.00452 -0.00690 134 4XY -0.00087 -0.00178 -0.00630 0.00085 -0.00023 135 4XZ -0.00316 0.00069 0.00693 -0.00062 -0.00156 136 4YZ -0.01424 0.00149 -0.00056 -0.00014 -0.00661 137 17 H 1S -0.25006 0.08369 -0.01210 -0.04104 -0.11151 138 2S -0.23140 0.00272 -0.01553 -0.03524 -0.09960 139 18 H 1S 0.09891 0.08408 0.11314 -0.04156 0.03863 140 2S 0.08875 0.00467 0.10196 -0.03100 0.03303 141 19 O 1S 0.00133 -0.00160 0.00119 0.00393 0.00018 142 2S -0.00112 -0.00384 0.00056 -0.00851 -0.00041 143 2PX -0.00122 0.02135 -0.00141 -0.01610 0.02099 144 2PY -0.00320 -0.04255 0.01661 0.00365 -0.00733 145 2PZ 0.00937 0.04305 -0.01319 -0.00755 0.03870 146 3S -0.01486 0.01905 -0.01656 -0.01504 -0.00409 147 3PX -0.00387 0.02116 -0.00601 -0.01187 0.01548 148 3PY -0.00346 -0.02861 0.00979 0.00186 -0.00515 149 3PZ 0.00926 0.03293 -0.00798 -0.00799 0.02938 150 4XX 0.00099 -0.00092 0.00107 0.00032 0.00081 151 4YY 0.00054 -0.00336 0.00111 0.00052 -0.00018 152 4ZZ 0.00100 -0.00053 -0.00004 -0.00003 0.00022 153 4XY -0.00011 0.00078 0.00007 -0.00081 0.00057 154 4XZ 0.00004 0.00109 -0.00001 0.00009 0.00006 155 4YZ 0.00041 0.00068 -0.00032 -0.00006 0.00144 156 20 O 1S -0.00049 -0.00425 0.00122 -0.00172 -0.00038 157 2S 0.00058 0.01043 -0.00321 0.00463 0.00061 158 2PX 0.00505 0.04156 -0.00468 0.00573 0.00654 159 2PY -0.00171 -0.01334 0.00930 -0.00787 -0.00619 160 2PZ 0.00622 0.03612 -0.00168 -0.00518 0.00344 161 3S 0.00458 0.01261 -0.00274 0.00555 0.00330 162 3PX 0.00575 0.03323 -0.00318 0.00438 0.00568 163 3PY -0.00081 -0.00879 0.00709 -0.00598 -0.00458 164 3PZ 0.00540 0.03580 -0.00266 -0.00394 0.00402 165 4XX -0.00041 -0.00100 0.00015 -0.00019 -0.00023 166 4YY -0.00027 0.00006 -0.00019 0.00057 0.00006 167 4ZZ -0.00001 0.00059 0.00019 -0.00031 -0.00016 168 4XY -0.00008 -0.00158 0.00022 -0.00009 -0.00011 169 4XZ 0.00004 -0.00062 0.00010 -0.00026 -0.00008 170 4YZ -0.00014 -0.00032 -0.00014 0.00003 0.00001 171 21 C 1S 0.00031 0.00435 -0.00141 -0.00143 0.00029 172 2S -0.00056 -0.01040 0.00228 0.00414 -0.00004 173 2PX 0.00016 -0.01859 0.00182 0.00674 -0.00225 174 2PY -0.00242 0.01405 -0.00666 -0.00264 -0.00127 175 2PZ -0.00434 -0.00165 -0.00139 0.00024 -0.00602 176 3S -0.00378 -0.01774 0.00458 0.00902 -0.00191 177 3PX 0.00483 0.00292 -0.00020 0.00047 0.00333 178 3PY -0.00302 -0.00094 -0.00136 -0.00281 -0.00266 179 3PZ -0.00274 0.00634 -0.00203 -0.00048 0.00138 180 4XX 0.00042 0.00336 -0.00019 -0.00089 0.00137 181 4YY 0.00033 0.00023 -0.00023 -0.00006 0.00035 182 4ZZ -0.00072 -0.00327 0.00055 0.00064 -0.00178 183 4XY 0.00018 0.00169 -0.00040 0.00054 -0.00047 184 4XZ 0.00028 0.00121 -0.00014 -0.00047 0.00038 185 4YZ -0.00010 -0.00112 0.00082 0.00025 -0.00108 186 22 H 1S 0.00196 0.01714 -0.00138 -0.00454 0.00618 187 2S 0.00602 0.03350 -0.00439 -0.00890 0.01145 188 23 H 1S -0.00341 -0.01357 0.00161 0.00300 -0.00782 189 2S 0.00077 -0.01442 0.00154 -0.00016 -0.01052 131 132 133 134 135 131 4XX 0.00153 132 4YY -0.00038 0.00127 133 4ZZ -0.00058 -0.00033 0.00155 134 4XY -0.00036 0.00020 0.00014 0.00088 135 4XZ 0.00030 -0.00004 -0.00018 -0.00052 0.00075 136 4YZ -0.00044 -0.00014 0.00057 -0.00002 0.00012 137 17 H 1S -0.00846 -0.00539 0.01400 0.00040 0.00149 138 2S -0.00909 -0.00364 0.01435 0.00121 0.00023 139 18 H 1S 0.01137 -0.00571 -0.00523 -0.00927 0.00900 140 2S 0.01196 -0.00453 -0.00596 -0.00842 0.00806 141 19 O 1S 0.00050 -0.00002 -0.00035 -0.00018 0.00015 142 2S -0.00096 0.00017 0.00085 0.00032 -0.00024 143 2PX -0.00466 0.00196 0.00403 0.00041 -0.00146 144 2PY 0.00042 0.00047 0.00049 -0.00003 0.00040 145 2PZ -0.00284 0.00139 0.00260 0.00015 -0.00075 146 3S -0.00305 0.00000 0.00217 0.00120 -0.00098 147 3PX -0.00405 0.00153 0.00324 0.00049 -0.00119 148 3PY 0.00008 0.00027 0.00050 0.00005 0.00023 149 3PZ -0.00276 0.00145 0.00224 0.00003 -0.00070 150 4XX 0.00026 -0.00006 -0.00013 -0.00006 0.00008 151 4YY 0.00005 0.00004 0.00001 0.00000 0.00002 152 4ZZ -0.00003 0.00002 0.00000 -0.00001 -0.00003 153 4XY -0.00018 0.00007 0.00016 0.00002 -0.00005 154 4XZ 0.00012 -0.00002 -0.00009 -0.00001 0.00001 155 4YZ -0.00002 0.00000 0.00006 -0.00001 0.00000 156 20 O 1S -0.00011 0.00001 0.00008 0.00018 0.00001 157 2S 0.00039 -0.00012 -0.00030 -0.00041 0.00003 158 2PX -0.00057 0.00045 0.00016 -0.00040 -0.00074 159 2PY 0.00000 0.00020 0.00044 0.00005 0.00021 160 2PZ -0.00092 0.00033 0.00053 0.00015 -0.00043 161 3S 0.00014 0.00006 -0.00011 -0.00126 -0.00011 162 3PX -0.00048 0.00042 0.00002 -0.00041 -0.00065 163 3PY 0.00011 0.00023 0.00010 0.00009 0.00022 164 3PZ -0.00081 0.00033 0.00037 0.00027 -0.00050 165 4XX 0.00003 -0.00003 0.00003 0.00002 0.00003 166 4YY 0.00004 -0.00003 -0.00004 0.00001 0.00002 167 4ZZ 0.00007 -0.00003 -0.00006 0.00002 0.00000 168 4XY 0.00005 -0.00003 -0.00003 0.00003 0.00003 169 4XZ -0.00002 0.00001 0.00001 0.00002 0.00001 170 4YZ -0.00005 0.00004 0.00002 0.00000 -0.00002 171 21 C 1S -0.00013 -0.00003 0.00000 -0.00003 -0.00014 172 2S 0.00034 -0.00015 -0.00003 0.00002 0.00021 173 2PX 0.00069 -0.00023 -0.00040 -0.00002 0.00037 174 2PY -0.00076 -0.00011 0.00028 0.00032 -0.00044 175 2PZ -0.00068 -0.00005 0.00037 0.00006 -0.00027 176 3S 0.00058 -0.00022 -0.00026 0.00003 0.00046 177 3PX 0.00017 0.00021 -0.00035 0.00000 0.00005 178 3PY -0.00069 0.00012 0.00055 0.00032 -0.00031 179 3PZ -0.00120 0.00021 0.00100 0.00006 -0.00041 180 4XX -0.00018 0.00010 0.00015 0.00000 -0.00008 181 4YY 0.00006 -0.00003 -0.00004 0.00000 0.00004 182 4ZZ 0.00012 -0.00006 -0.00010 0.00000 0.00004 183 4XY 0.00009 -0.00005 -0.00012 -0.00003 0.00000 184 4XZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 185 4YZ 0.00013 -0.00003 -0.00009 -0.00001 0.00004 186 22 H 1S -0.00076 0.00041 0.00057 0.00003 -0.00036 187 2S -0.00152 0.00085 0.00091 0.00005 -0.00075 188 23 H 1S 0.00035 -0.00029 -0.00032 0.00000 0.00013 189 2S 0.00134 -0.00047 -0.00133 -0.00007 0.00033 136 137 138 139 140 136 4YZ 0.00093 137 17 H 1S 0.01016 0.21600 138 2S 0.00935 0.17998 0.17433 139 18 H 1S -0.00337 -0.02492 -0.05567 0.21404 140 2S -0.00346 -0.05040 -0.06342 0.17436 0.16535 141 19 O 1S 0.00006 -0.00244 -0.00140 0.00273 0.00417 142 2S -0.00018 0.00415 0.00216 -0.00508 -0.00822 143 2PX -0.00062 0.01493 0.02742 -0.02055 -0.05011 144 2PY 0.00048 0.00161 0.00404 -0.00017 -0.00078 145 2PZ -0.00133 0.00400 0.02762 -0.01207 -0.03542 146 3S 0.00017 0.01953 0.01452 -0.02107 -0.02806 147 3PX -0.00036 0.01455 0.02442 -0.01922 -0.04219 148 3PY 0.00031 0.00238 0.00418 -0.00157 -0.00168 149 3PZ -0.00117 0.00248 0.02001 -0.00950 -0.03073 150 4XX -0.00002 -0.00118 -0.00093 0.00136 0.00184 151 4YY -0.00002 -0.00057 -0.00010 0.00023 0.00045 152 4ZZ -0.00004 -0.00054 -0.00031 0.00012 0.00006 153 4XY -0.00002 0.00069 0.00094 -0.00079 -0.00202 154 4XZ 0.00001 -0.00032 -0.00061 0.00048 0.00064 155 4YZ -0.00003 -0.00005 0.00100 -0.00005 -0.00039 156 20 O 1S 0.00005 0.00075 0.00087 -0.00077 -0.00186 157 2S 0.00003 -0.00153 -0.00203 0.00248 0.00570 158 2PX -0.00015 -0.00108 -0.00527 -0.00216 -0.01263 159 2PY -0.00010 0.00119 -0.00151 -0.00012 -0.00372 160 2PZ -0.00048 -0.00062 -0.00527 -0.00373 -0.02050 161 3S -0.00072 -0.00568 -0.00446 0.00387 0.00792 162 3PX -0.00030 -0.00257 -0.00619 -0.00165 -0.01031 163 3PY -0.00002 0.00037 -0.00246 0.00063 -0.00249 164 3PZ -0.00030 0.00011 -0.00474 -0.00386 -0.01889 165 4XX 0.00004 0.00032 0.00058 0.00007 0.00020 166 4YY 0.00005 0.00012 0.00022 0.00014 0.00048 167 4ZZ 0.00005 0.00004 -0.00048 0.00022 0.00009 168 4XY 0.00001 -0.00003 0.00012 0.00010 0.00051 169 4XZ -0.00001 0.00008 0.00015 -0.00007 -0.00021 170 4YZ -0.00001 0.00010 0.00020 -0.00022 -0.00011 171 21 C 1S -0.00001 0.00032 -0.00049 -0.00031 -0.00119 172 2S 0.00010 -0.00085 0.00186 0.00105 0.00377 173 2PX 0.00021 -0.00206 0.00051 0.00241 0.00918 174 2PY 0.00010 0.00340 0.00101 -0.00419 -0.00610 175 2PZ 0.00000 0.00260 -0.00021 -0.00261 -0.00021 176 3S 0.00017 -0.00175 0.00227 0.00206 0.00800 177 3PX 0.00003 -0.00238 -0.00191 0.00077 -0.00139 178 3PY 0.00011 0.00355 0.00314 -0.00463 -0.00671 179 3PZ -0.00023 0.00361 0.00555 -0.00496 -0.00879 180 4XX -0.00004 0.00046 0.00071 -0.00070 -0.00269 181 4YY -0.00002 -0.00031 -0.00007 0.00027 0.00044 182 4ZZ 0.00006 -0.00010 -0.00079 0.00052 0.00215 183 4XY 0.00001 -0.00047 -0.00118 0.00055 0.00105 184 4XZ -0.00001 -0.00007 -0.00011 0.00009 -0.00028 185 4YZ 0.00003 -0.00027 -0.00106 0.00047 0.00082 186 22 H 1S -0.00021 0.00167 0.00239 -0.00314 -0.01202 187 2S -0.00040 0.00247 0.00287 -0.00621 -0.02294 188 23 H 1S 0.00025 -0.00002 -0.00284 0.00147 0.00858 189 2S 0.00046 -0.00306 -0.01091 0.00573 0.01585 141 142 143 144 145 141 19 O 1S 2.07617 142 2S -0.17852 0.50327 143 2PX 0.01194 -0.02523 0.62839 144 2PY 0.03980 -0.07417 0.02414 0.65655 145 2PZ -0.00482 0.00407 0.14124 -0.03809 0.73525 146 3S -0.25025 0.60138 -0.05335 -0.21836 0.05351 147 3PX 0.00832 -0.01711 0.38926 0.03301 0.16000 148 3PY 0.02498 -0.04691 0.03291 0.42301 -0.03400 149 3PZ -0.00411 0.00394 0.14647 -0.04284 0.48981 150 4XX -0.01542 -0.00223 0.01332 -0.00387 0.00315 151 4YY -0.01261 -0.00825 -0.00183 0.04033 -0.00213 152 4ZZ -0.01308 -0.00726 -0.00440 -0.00475 -0.00747 153 4XY 0.00149 -0.00330 0.02684 0.00749 0.00426 154 4XZ 0.00386 -0.00826 -0.00221 -0.00148 0.00754 155 4YZ -0.00138 0.00283 0.00383 -0.00269 0.02912 156 20 O 1S 0.00097 -0.00182 0.00678 0.01024 -0.00701 157 2S -0.00182 0.00426 -0.01312 -0.02663 0.01230 158 2PX 0.00678 -0.01313 -0.01235 -0.00272 0.00607 159 2PY -0.01024 0.02662 0.00271 0.13340 -0.00475 160 2PZ -0.00702 0.01231 0.00605 0.00483 0.00051 161 3S -0.01229 0.02537 -0.05119 -0.05484 0.05295 162 3PX 0.00894 -0.01958 -0.00800 -0.00174 -0.00424 163 3PY -0.00419 0.01140 0.00444 0.10354 -0.00862 164 3PZ -0.00791 0.01509 0.00037 0.00118 0.01013 165 4XX 0.00029 -0.00037 0.00264 -0.00298 -0.00164 166 4YY 0.00035 -0.00113 -0.00076 0.00222 0.00044 167 4ZZ -0.00011 0.00041 0.00104 -0.00167 -0.00342 168 4XY -0.00085 0.00205 0.00014 0.00306 -0.00019 169 4XZ -0.00016 0.00058 -0.00079 0.00312 0.00099 170 4YZ 0.00062 -0.00139 0.00009 -0.00157 -0.00051 171 21 C 1S 0.00261 -0.00453 0.02557 -0.05671 -0.02104 172 2S -0.00063 -0.00086 -0.05157 0.12405 0.04276 173 2PX -0.01590 0.03857 -0.06545 0.15295 0.05102 174 2PY 0.02586 -0.06152 0.13429 -0.21693 -0.12554 175 2PZ 0.01295 -0.03127 0.05320 -0.13231 -0.05186 176 3S 0.02978 -0.07506 -0.03358 0.09767 0.01650 177 3PX 0.00351 -0.00817 -0.00164 0.05589 0.05037 178 3PY 0.00249 -0.00231 0.05722 -0.02405 -0.05842 179 3PZ -0.00284 0.00610 0.05580 -0.04954 0.03507 180 4XX 0.00214 -0.00437 0.02167 0.00249 0.00978 181 4YY -0.00587 0.01417 -0.01435 -0.00318 0.01412 182 4ZZ 0.00222 -0.00427 -0.00560 -0.00028 -0.02538 183 4XY 0.00402 -0.00963 -0.00427 -0.02025 -0.01737 184 4XZ 0.00158 -0.00403 0.00204 -0.01240 0.00415 185 4YZ -0.00385 0.00935 -0.01706 0.01883 -0.01098 186 22 H 1S 0.01031 -0.02485 0.06007 -0.01623 0.03281 187 2S 0.00524 -0.01382 0.10763 -0.03911 0.08452 188 23 H 1S 0.00882 -0.02025 -0.01765 -0.01425 -0.07324 189 2S 0.00380 -0.00804 -0.05783 -0.03369 -0.14383 146 147 148 149 150 146 3S 0.77282 147 3PX -0.03274 0.25208 148 3PY -0.13844 0.03028 0.27435 149 3PZ 0.04004 0.13866 -0.03243 0.33502 150 4XX -0.00368 0.00774 -0.00194 0.00294 0.00095 151 4YY -0.01809 0.00009 0.02560 -0.00292 -0.00023 152 4ZZ -0.00847 -0.00339 -0.00311 -0.00490 0.00003 153 4XY -0.00511 0.01636 0.00556 0.00483 0.00039 154 4XZ -0.00798 -0.00073 -0.00127 0.00455 -0.00008 155 4YZ 0.00456 0.00498 -0.00210 0.01868 0.00016 156 20 O 1S -0.01230 0.00894 0.00420 -0.00791 0.00029 157 2S 0.02538 -0.01957 -0.01141 0.01508 -0.00037 158 2PX -0.05114 -0.00798 -0.00444 0.00037 0.00263 159 2PY 0.05485 0.00173 0.10354 -0.00114 0.00297 160 2PZ 0.05309 -0.00423 0.00870 0.01012 -0.00164 161 3S 0.07891 -0.04290 -0.02627 0.04402 -0.00096 162 3PX -0.04286 -0.00553 -0.00284 -0.00261 0.00128 163 3PY 0.02628 0.00284 0.07784 -0.00405 0.00160 164 3PZ 0.04413 -0.00258 0.00410 0.01505 -0.00106 165 4XX -0.00096 0.00128 -0.00161 -0.00106 0.00042 166 4YY -0.00484 -0.00003 0.00026 -0.00040 -0.00027 167 4ZZ 0.00054 0.00051 -0.00097 -0.00228 -0.00003 168 4XY 0.00296 0.00043 0.00232 0.00000 0.00005 169 4XZ 0.00047 -0.00025 0.00190 0.00055 -0.00003 170 4YZ -0.00225 0.00057 -0.00135 -0.00007 0.00000 171 21 C 1S 0.02251 0.00745 -0.03381 -0.00562 -0.00005 172 2S -0.05386 -0.01692 0.07381 0.01238 -0.00053 173 2PX 0.02856 -0.04136 0.09147 0.01373 -0.00976 174 2PY -0.03423 0.05728 -0.13532 -0.06085 0.00190 175 2PZ -0.02218 0.01459 -0.07917 -0.04182 -0.00019 176 3S -0.13590 -0.01001 0.05882 -0.00445 0.00107 177 3PX -0.01466 0.00238 0.03281 0.02929 -0.00301 178 3PY 0.00494 0.02693 -0.01234 -0.03100 0.00032 179 3PZ 0.01642 0.03261 -0.02878 0.02436 0.00068 180 4XX -0.00738 0.01471 0.00189 0.00895 0.00085 181 4YY 0.02247 -0.00792 -0.00237 0.00885 -0.00061 182 4ZZ -0.00806 -0.00617 -0.00007 -0.01829 -0.00030 183 4XY -0.00838 -0.00546 -0.01307 -0.01079 -0.00006 184 4XZ -0.00221 0.00156 -0.00762 0.00326 0.00045 185 4YZ 0.00769 -0.01063 0.01210 -0.00920 -0.00036 186 22 H 1S -0.04233 0.04933 -0.00920 0.03360 0.00642 187 2S -0.01280 0.07992 -0.02318 0.07523 0.00592 188 23 H 1S -0.04231 -0.02176 -0.00877 -0.06277 -0.00169 189 2S -0.01945 -0.05370 -0.02166 -0.10767 -0.00269 151 152 153 154 155 151 4YY 0.00288 152 4ZZ -0.00016 0.00071 153 4XY 0.00028 -0.00027 0.00152 154 4XZ 0.00001 -0.00008 -0.00008 0.00049 155 4YZ -0.00011 -0.00022 -0.00006 0.00026 0.00141 156 20 O 1S 0.00035 -0.00011 0.00085 -0.00016 -0.00062 157 2S -0.00113 0.00041 -0.00205 0.00058 0.00139 158 2PX -0.00076 0.00104 -0.00013 -0.00079 -0.00010 159 2PY -0.00222 0.00167 0.00306 -0.00312 -0.00157 160 2PZ 0.00043 -0.00342 0.00019 0.00099 0.00051 161 3S -0.00484 0.00054 -0.00296 0.00047 0.00225 162 3PX -0.00003 0.00050 -0.00043 -0.00025 -0.00057 163 3PY -0.00026 0.00097 0.00232 -0.00190 -0.00135 164 3PZ -0.00040 -0.00229 0.00000 0.00055 0.00007 165 4XX -0.00027 -0.00003 -0.00005 -0.00003 0.00000 166 4YY 0.00083 -0.00026 -0.00012 0.00015 0.00012 167 4ZZ -0.00026 0.00024 0.00001 -0.00007 -0.00006 168 4XY 0.00012 -0.00001 -0.00026 -0.00003 0.00013 169 4XZ 0.00015 -0.00007 0.00003 0.00003 0.00002 170 4YZ -0.00012 0.00006 0.00013 -0.00002 -0.00028 171 21 C 1S -0.00693 0.00035 0.00330 0.00132 -0.00332 172 2S 0.01271 -0.00089 -0.00620 -0.00186 0.00623 173 2PX 0.01186 -0.00028 0.00236 0.00193 0.00480 174 2PY -0.01029 0.00132 0.00329 0.00114 -0.00472 175 2PZ -0.01012 0.00821 0.00384 -0.00303 0.00269 176 3S 0.01017 0.00093 -0.00478 -0.00074 0.00449 177 3PX 0.00407 -0.00003 0.00168 0.00153 0.00257 178 3PY -0.00128 -0.00018 0.00219 -0.00025 -0.00233 179 3PZ -0.00379 0.00155 0.00267 -0.00126 0.00294 180 4XX 0.00011 -0.00047 0.00074 0.00003 0.00005 181 4YY -0.00027 -0.00041 -0.00054 0.00027 0.00052 182 4ZZ 0.00002 0.00077 -0.00002 -0.00034 -0.00072 183 4XY -0.00086 0.00036 -0.00039 0.00016 -0.00064 184 4XZ -0.00094 0.00023 -0.00021 -0.00001 0.00023 185 4YZ 0.00088 -0.00007 -0.00048 -0.00031 -0.00042 186 22 H 1S -0.00047 -0.00220 -0.00197 -0.00099 0.00007 187 2S -0.00329 -0.00256 0.00153 -0.00005 0.00097 188 23 H 1S 0.00011 0.00543 -0.00048 -0.00271 0.00172 189 2S -0.00215 0.00591 -0.00123 -0.00230 -0.00268 156 157 158 159 160 156 20 O 1S 2.07617 157 2S -0.17852 0.50326 158 2PX 0.01195 -0.02525 0.62835 159 2PY -0.03979 0.07417 -0.02420 0.65648 160 2PZ -0.00482 0.00408 0.14123 0.03809 0.73535 161 3S -0.25025 0.60139 -0.05338 0.21833 0.05348 162 3PX 0.00832 -0.01711 0.38923 -0.03309 0.15997 163 3PY -0.02498 0.04692 -0.03298 0.42296 0.03402 164 3PZ -0.00411 0.00395 0.14646 0.04284 0.48993 165 4XX -0.01542 -0.00223 0.01333 0.00386 0.00315 166 4YY -0.01261 -0.00825 -0.00183 -0.04033 -0.00212 167 4ZZ -0.01308 -0.00726 -0.00441 0.00475 -0.00748 168 4XY -0.00149 0.00330 -0.02684 0.00749 -0.00425 169 4XZ 0.00386 -0.00825 -0.00221 0.00148 0.00755 170 4YZ 0.00138 -0.00283 -0.00383 -0.00270 -0.02912 171 21 C 1S 0.00261 -0.00453 0.02557 0.05672 -0.02102 172 2S -0.00063 -0.00086 -0.05156 -0.12408 0.04271 173 2PX -0.01590 0.03856 -0.06543 -0.15297 0.05094 174 2PY -0.02587 0.06154 -0.13430 -0.21706 0.12549 175 2PZ 0.01293 -0.03124 0.05313 0.13224 -0.05173 176 3S 0.02978 -0.07506 -0.03357 -0.09769 0.01649 177 3PX 0.00351 -0.00817 -0.00164 -0.05592 0.05034 178 3PY -0.00249 0.00231 -0.05724 -0.02410 0.05842 179 3PZ -0.00285 0.00610 0.05578 0.04953 0.03515 180 4XX 0.00214 -0.00437 0.02167 -0.00249 0.00978 181 4YY -0.00587 0.01418 -0.01436 0.00316 0.01412 182 4ZZ 0.00222 -0.00428 -0.00558 0.00030 -0.02537 183 4XY -0.00402 0.00963 0.00427 -0.02026 0.01736 184 4XZ 0.00158 -0.00403 0.00204 0.01239 0.00416 185 4YZ 0.00384 -0.00934 0.01706 0.01882 0.01102 186 22 H 1S 0.01031 -0.02485 0.06006 0.01622 0.03282 187 2S 0.00524 -0.01382 0.10762 0.03908 0.08454 188 23 H 1S 0.00881 -0.02025 -0.01765 0.01428 -0.07324 189 2S 0.00379 -0.00803 -0.05785 0.03373 -0.14387 161 162 163 164 165 161 3S 0.77282 162 3PX -0.03277 0.25206 163 3PY 0.13842 -0.03035 0.27432 164 3PZ 0.04001 0.13863 0.03245 0.33513 165 4XX -0.00368 0.00774 0.00194 0.00294 0.00095 166 4YY -0.01808 0.00009 -0.02560 -0.00291 -0.00023 167 4ZZ -0.00847 -0.00339 0.00311 -0.00490 0.00003 168 4XY 0.00512 -0.01636 0.00556 -0.00483 -0.00039 169 4XZ -0.00798 -0.00074 0.00127 0.00455 -0.00008 170 4YZ -0.00456 -0.00498 -0.00210 -0.01868 -0.00016 171 21 C 1S 0.02251 0.00744 0.03382 -0.00561 -0.00005 172 2S -0.05386 -0.01692 -0.07382 0.01235 -0.00053 173 2PX 0.02857 -0.04134 -0.09148 0.01368 -0.00976 174 2PY 0.03424 -0.05727 -0.13539 0.06083 -0.00190 175 2PZ -0.02215 0.01455 0.07913 -0.04176 -0.00019 176 3S -0.13590 -0.00999 -0.05883 -0.00446 0.00107 177 3PX -0.01467 0.00238 -0.03283 0.02927 -0.00301 178 3PY -0.00495 -0.02694 -0.01237 0.03100 -0.00032 179 3PZ 0.01641 0.03261 0.02878 0.02441 0.00068 180 4XX -0.00739 0.01471 -0.00189 0.00895 0.00085 181 4YY 0.02247 -0.00793 0.00236 0.00885 -0.00061 182 4ZZ -0.00805 -0.00616 0.00008 -0.01828 -0.00030 183 4XY 0.00838 0.00546 -0.01307 0.01079 0.00006 184 4XZ -0.00220 0.00156 0.00762 0.00327 0.00045 185 4YZ -0.00767 0.01062 0.01210 0.00923 0.00036 186 22 H 1S -0.04236 0.04932 0.00919 0.03362 0.00642 187 2S -0.01285 0.07990 0.02317 0.07524 0.00592 188 23 H 1S -0.04227 -0.02176 0.00879 -0.06278 -0.00170 189 2S -0.01940 -0.05372 0.02169 -0.10771 -0.00269 166 167 168 169 170 166 4YY 0.00288 167 4ZZ -0.00016 0.00071 168 4XY -0.00028 0.00027 0.00152 169 4XZ 0.00001 -0.00008 0.00008 0.00049 170 4YZ 0.00011 0.00022 -0.00006 -0.00026 0.00141 171 21 C 1S -0.00693 0.00035 -0.00330 0.00132 0.00332 172 2S 0.01272 -0.00089 0.00620 -0.00186 -0.00622 173 2PX 0.01186 -0.00028 -0.00237 0.00193 -0.00480 174 2PY 0.01030 -0.00133 0.00329 -0.00114 -0.00472 175 2PZ -0.01012 0.00820 -0.00383 -0.00303 -0.00270 176 3S 0.01017 0.00093 0.00477 -0.00074 -0.00449 177 3PX 0.00408 -0.00004 -0.00168 0.00152 -0.00256 178 3PY 0.00128 0.00017 0.00219 0.00025 -0.00233 179 3PZ -0.00379 0.00155 -0.00266 -0.00126 -0.00294 180 4XX 0.00011 -0.00047 -0.00074 0.00003 -0.00005 181 4YY -0.00027 -0.00041 0.00054 0.00027 -0.00052 182 4ZZ 0.00002 0.00077 0.00002 -0.00034 0.00072 183 4XY 0.00087 -0.00036 -0.00039 -0.00016 -0.00064 184 4XZ -0.00094 0.00023 0.00021 -0.00001 -0.00023 185 4YZ -0.00088 0.00007 -0.00048 0.00031 -0.00043 186 22 H 1S -0.00046 -0.00220 0.00197 -0.00099 -0.00007 187 2S -0.00329 -0.00256 -0.00153 -0.00005 -0.00097 188 23 H 1S 0.00011 0.00542 0.00048 -0.00271 -0.00172 189 2S -0.00215 0.00590 0.00124 -0.00230 0.00268 171 172 173 174 175 171 21 C 1S 2.05023 172 2S -0.06648 0.34655 173 2PX 0.01631 -0.02965 0.41476 174 2PY 0.00000 0.00000 0.00000 0.28590 175 2PZ -0.01500 0.02730 0.04767 -0.00004 0.42967 176 3S -0.15430 0.26711 -0.04511 -0.00001 0.04946 177 3PX 0.01015 -0.02410 0.14635 0.00001 0.00509 178 3PY 0.00000 -0.00001 0.00001 0.07634 -0.00002 179 3PZ -0.01131 0.02315 0.00595 -0.00002 0.14559 180 4XX -0.01762 0.00004 -0.02004 0.00000 -0.01311 181 4YY -0.01281 -0.01105 0.01678 0.00001 -0.01465 182 4ZZ -0.01807 0.00086 0.00645 -0.00001 0.02471 183 4XY 0.00000 0.00000 0.00000 0.02129 0.00000 184 4XZ -0.00144 0.00315 -0.01659 0.00000 0.00820 185 4YZ 0.00000 0.00000 0.00000 -0.01824 -0.00002 186 22 H 1S -0.06067 0.12620 -0.26219 0.00002 -0.09471 187 2S -0.01209 0.03469 -0.21219 0.00002 -0.09294 188 23 H 1S -0.06158 0.12817 0.05372 -0.00007 0.27247 189 2S -0.01161 0.03517 0.05659 -0.00006 0.22082 176 177 178 179 180 176 3S 0.24011 177 3PX -0.02219 0.06033 178 3PY -0.00001 0.00000 0.02914 179 3PZ 0.02105 0.00047 -0.00001 0.06328 180 4XX 0.00142 -0.00471 0.00000 -0.00097 0.00296 181 4YY -0.01308 0.00613 0.00000 -0.00458 -0.00099 182 4ZZ 0.00438 -0.00034 0.00000 0.00449 -0.00153 183 4XY 0.00000 0.00000 0.00434 0.00000 0.00000 184 4XZ 0.00468 -0.00526 0.00000 0.00362 0.00049 185 4YZ 0.00000 0.00000 -0.00323 0.00000 0.00000 186 22 H 1S 0.10663 -0.08852 0.00000 -0.01257 0.01827 187 2S 0.02616 -0.06001 0.00000 -0.00539 0.01930 188 23 H 1S 0.11824 0.00190 -0.00003 0.08528 -0.01171 189 2S 0.03948 0.00147 -0.00002 0.05037 -0.01459 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00132 0.00318 183 4XY 0.00000 0.00000 0.00247 184 4XZ -0.00070 -0.00014 0.00000 0.00121 185 4YZ 0.00000 0.00000 -0.00091 0.00000 0.00240 186 22 H 1S -0.01177 -0.01031 0.00000 0.00962 0.00000 187 2S -0.00675 -0.01396 0.00000 0.00799 0.00000 188 23 H 1S -0.01247 0.02016 0.00000 0.00350 -0.00001 189 2S -0.00840 0.02148 0.00000 0.00099 -0.00001 186 187 188 189 186 22 H 1S 0.22324 187 2S 0.17381 0.16797 188 23 H 1S -0.04515 -0.08156 0.22308 189 2S -0.08008 -0.10413 0.17402 0.17392 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.01349 0.32502 3 2PX 0.00000 0.00000 0.36339 4 2PY 0.00000 0.00000 0.00000 0.41334 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39763 6 3S -0.02978 0.19849 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12721 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07063 10 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 12 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00058 -0.00017 -0.00061 -0.00214 17 2S -0.00054 0.01166 0.00256 0.00938 0.03103 18 2PX -0.00019 0.00306 0.00940 0.00141 0.01354 19 2PY -0.00063 0.00912 0.00032 -0.00046 0.02417 20 2PZ -0.00203 0.03059 0.01714 0.02536 0.03247 21 3S -0.00062 0.01317 0.00072 0.00611 0.03379 22 3PX -0.00001 0.00051 0.02021 0.00050 0.00595 23 3PY -0.00059 0.00697 -0.00091 -0.00052 0.01045 24 3PZ -0.00147 0.01743 0.00900 0.01135 0.00298 25 4XX 0.00001 -0.00053 0.00006 -0.00018 -0.00082 26 4YY 0.00002 -0.00043 -0.00002 -0.00022 -0.00034 27 4ZZ -0.00013 0.00173 0.00080 0.00178 -0.00096 28 4XY -0.00001 0.00016 0.00019 0.00000 0.00046 29 4XZ -0.00004 0.00036 0.00087 0.00026 0.00041 30 4YZ -0.00012 0.00130 0.00045 -0.00003 0.00165 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00003 -0.00031 -0.00004 33 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 34 2PY 0.00000 -0.00025 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 36 3S 0.00005 -0.00118 -0.00027 -0.00173 -0.00161 37 3PX 0.00001 -0.00012 -0.00092 -0.00048 -0.00027 38 3PY 0.00007 -0.00138 -0.00029 0.00050 -0.00025 39 3PZ 0.00006 -0.00129 -0.00059 -0.00215 -0.00014 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00944 0.00000 0.03986 0.00000 48 2PX 0.00000 0.00000 0.01700 0.00000 0.00000 49 2PY -0.00258 0.03986 0.00000 0.09660 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00487 51 3S -0.00031 0.01124 0.00000 0.03186 0.00000 52 3PX 0.00000 0.00000 0.02856 0.00000 0.00000 53 3PY -0.00164 0.02304 0.00000 0.01794 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01310 55 4XX 0.00000 -0.00038 0.00000 -0.00085 0.00000 56 4YY -0.00025 0.00350 0.00000 0.00213 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00132 0.00000 58 4XY 0.00000 0.00000 0.00210 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 0.00201 61 5 H 1S -0.00202 0.03148 0.01812 0.02481 0.05555 62 2S -0.00127 0.01258 0.01204 0.01573 0.03692 63 6 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 64 2S 0.00019 -0.00256 -0.00052 -0.00814 -0.00192 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 67 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 70 3S 0.00001 0.00020 -0.00047 0.00000 0.00027 71 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00204 72 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 73 3PZ 0.00007 -0.00059 -0.00077 0.00000 -0.00030 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 87 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 88 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 89 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 90 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00002 0.00001 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00051 0.00003 101 12 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 102 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 107 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 3S 0.00002 -0.00041 -0.00039 -0.00030 -0.00020 109 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 110 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 111 3PZ 0.00001 -0.00017 -0.00020 -0.00030 0.00004 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 124 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 127 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 128 3PX 0.00006 -0.00109 0.00015 0.00003 -0.00344 129 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 130 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00190 131 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00013 0.00022 0.00002 0.00019 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 147 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 148 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 149 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 163 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 164 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 177 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 6 7 8 9 10 6 3S 0.24259 7 3PX 0.00000 0.15160 8 3PY 0.00000 0.00000 0.05596 9 3PZ 0.00000 0.00000 0.00000 0.06050 10 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00035 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 0.00077 0.00021 -0.00044 -0.00036 0.00001 17 2S 0.00450 -0.00032 0.00423 0.01359 -0.00032 18 2PX 0.00095 0.01836 0.00039 0.00487 0.00005 19 2PY 0.01001 -0.00098 0.00111 0.00775 -0.00016 20 2PZ 0.01354 0.00731 0.01386 0.00066 -0.00054 21 3S -0.01640 -0.00311 0.00209 0.01382 -0.00084 22 3PX 0.00011 0.03463 -0.00070 0.00467 -0.00021 23 3PY 0.00380 -0.00164 0.00153 0.00395 -0.00029 24 3PZ 0.00294 0.00640 0.01037 0.00040 0.00007 25 4XX -0.00034 -0.00035 -0.00047 0.00005 0.00001 26 4YY -0.00140 -0.00001 -0.00040 -0.00031 0.00000 27 4ZZ 0.00251 0.00079 0.00099 -0.00082 -0.00002 28 4XY 0.00005 0.00019 -0.00001 0.00007 0.00000 29 4XZ 0.00010 0.00087 0.00000 0.00004 0.00000 30 4YZ 0.00034 0.00004 0.00000 0.00004 -0.00004 31 3 C 1S -0.00003 0.00000 0.00009 -0.00010 0.00000 32 2S -0.00089 -0.00018 -0.00205 0.00057 0.00000 33 2PX 0.00005 -0.00114 -0.00027 -0.00014 0.00000 34 2PY -0.00509 0.00001 -0.00537 0.00032 0.00000 35 2PZ 0.00134 0.00000 0.00097 0.00043 0.00000 36 3S -0.00103 0.00001 -0.00371 -0.00096 0.00003 37 3PX -0.00067 -0.00431 -0.00149 -0.00068 0.00002 38 3PY -0.00699 -0.00010 -0.00236 0.00047 0.00000 39 3PZ 0.00340 -0.00090 0.00225 -0.00075 -0.00002 40 4XX -0.00009 -0.00001 -0.00019 -0.00003 0.00000 41 4YY 0.00043 -0.00002 0.00069 0.00000 0.00000 42 4ZZ -0.00010 0.00007 -0.00016 -0.00004 0.00000 43 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 45 4YZ 0.00014 0.00001 0.00018 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00164 0.00000 0.00000 47 2S 0.01123 0.00000 0.02304 0.00000 -0.00038 48 2PX 0.00000 0.02856 0.00000 0.00000 0.00000 49 2PY 0.03185 0.00000 0.01794 0.00000 -0.00085 50 2PZ 0.00000 0.00000 0.00000 0.01310 0.00000 51 3S -0.00469 0.00000 0.01201 0.00000 -0.00089 52 3PX 0.00000 0.05007 0.00000 0.00000 0.00000 53 3PY 0.01200 0.00000 0.00204 0.00000 -0.00071 54 3PZ 0.00000 0.00000 0.00000 0.01632 0.00000 55 4XX -0.00089 0.00000 -0.00071 0.00000 0.00002 56 4YY 0.00372 0.00000 0.00108 0.00000 -0.00006 57 4ZZ -0.00191 0.00000 -0.00198 0.00000 0.00001 58 4XY 0.00000 0.00132 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 0.00045 0.00000 61 5 H 1S 0.04384 0.00879 0.01009 0.02194 -0.00032 62 2S 0.03819 0.00851 0.00799 0.01782 0.00038 63 6 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 64 2S -0.01671 -0.00040 -0.01356 0.00062 0.00011 65 7 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 66 2S -0.00009 -0.00061 0.00000 -0.00103 0.00000 67 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 68 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 69 2PZ -0.00006 -0.00082 0.00000 -0.00146 0.00000 70 3S 0.00091 -0.00255 0.00000 -0.00279 -0.00001 71 3PX 0.00102 0.00031 0.00000 -0.00315 -0.00001 72 3PY 0.00000 0.00000 -0.00011 -0.00001 0.00000 73 3PZ 0.00017 -0.00388 0.00000 -0.00336 -0.00008 74 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 75 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 76 4ZZ 0.00011 0.00017 0.00000 0.00029 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 80 8 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 81 2S 0.00036 -0.00054 0.00033 0.00003 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 83 2S -0.00001 -0.00032 -0.00004 -0.00034 0.00000 84 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 85 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 86 2PZ -0.00032 -0.00159 -0.00061 -0.00158 0.00000 87 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 88 3PX -0.00085 0.00035 -0.00127 -0.00404 0.00000 89 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 90 3PZ -0.00139 -0.00578 -0.00166 -0.00531 0.00001 91 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 92 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 93 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 97 10 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 98 2S 0.00020 0.00026 0.00032 0.00051 0.00000 99 11 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 100 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 101 12 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 102 2S -0.01257 0.00033 -0.00268 -0.00479 -0.00002 103 13 C 1S 0.00002 0.00002 0.00001 0.00000 0.00000 104 2S -0.00039 -0.00043 -0.00016 -0.00004 0.00000 105 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 106 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 107 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 108 3S -0.00439 -0.00237 -0.00184 -0.00023 0.00003 109 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 110 3PY -0.00133 0.00213 -0.00002 -0.00241 0.00000 111 3PZ -0.00199 -0.00092 -0.00161 0.00010 0.00001 112 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 113 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 114 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 115 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 117 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 118 14 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 119 2S 0.00028 0.00003 0.00029 0.00014 0.00000 120 15 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 121 2S 0.00065 0.00191 -0.00035 -0.00010 0.00000 122 16 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 123 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 124 2PX 0.00035 0.00045 -0.00005 0.00015 0.00000 125 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 126 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 127 3S 0.00222 -0.00920 -0.00015 0.00283 0.00008 128 3PX 0.00148 0.00060 -0.00004 -0.00115 0.00007 129 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 130 3PZ -0.00185 -0.00171 -0.00018 -0.00104 0.00019 131 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 132 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 133 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 136 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 137 17 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 138 2S 0.00094 0.00158 0.00035 0.00037 0.00000 139 18 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 140 2S -0.00131 -0.00288 0.00000 -0.00055 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 143 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 144 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 145 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 146 3S -0.00057 -0.00075 0.00000 -0.00062 0.00000 147 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 148 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 149 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 150 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 152 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 155 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 158 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 159 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 161 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 162 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 163 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 164 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 165 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 173 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 175 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 176 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 177 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 178 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 179 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 180 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00002 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 0.00004 0.00032 0.00001 0.00008 0.00000 188 23 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 189 2S -0.00179 0.00120 -0.00005 -0.00002 0.00001 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00017 0.00107 13 4XY 0.00000 0.00000 0.00080 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 16 2 C 1S 0.00001 -0.00010 -0.00002 -0.00003 -0.00013 17 2S -0.00043 0.00150 0.00018 0.00035 0.00136 18 2PX -0.00007 0.00067 0.00022 0.00073 0.00045 19 2PY -0.00024 0.00179 0.00000 0.00036 -0.00002 20 2PZ -0.00065 -0.00083 0.00048 0.00039 0.00153 21 3S -0.00069 0.00222 0.00007 0.00003 0.00071 22 3PX -0.00021 0.00072 0.00025 0.00050 0.00006 23 3PY -0.00055 0.00085 0.00001 0.00001 0.00004 24 3PZ -0.00034 -0.00109 0.00014 0.00004 0.00008 25 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 26 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00001 27 4ZZ -0.00009 0.00002 -0.00003 0.00005 -0.00007 28 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 29 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00004 30 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 34 2PY 0.00006 -0.00001 0.00000 0.00000 0.00008 35 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 36 3S 0.00012 0.00002 0.00000 0.00001 0.00022 37 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 38 3PY 0.00017 0.00005 -0.00001 0.00000 0.00021 39 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 47 2S 0.00350 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00210 0.00000 0.00000 49 2PY 0.00213 -0.00132 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00372 -0.00191 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 53 3PY 0.00108 -0.00198 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00008 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 -0.00024 61 5 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 62 2S -0.00119 0.00217 0.00018 0.00026 0.00060 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00016 0.00015 0.00009 0.00000 0.00028 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 70 3S -0.00004 0.00011 0.00000 0.00002 0.00000 71 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 73 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 88 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 90 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 102 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 109 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 110 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 111 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 127 3S -0.00012 0.00015 0.00000 0.00009 0.00000 128 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 130 3PZ -0.00010 0.00009 0.00000 0.00014 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.01302 0.32317 18 2PX 0.00000 0.00000 0.35993 19 2PY 0.00000 0.00000 0.00000 0.40872 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38742 21 3S -0.03767 0.23763 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10674 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07893 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10155 25 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 26 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 27 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 37 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 38 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 48 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 49 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 50 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 51 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 52 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 53 3PY 0.00009 -0.00204 -0.00027 -0.00537 0.00097 54 3PZ -0.00010 0.00057 -0.00015 0.00032 0.00043 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 62 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00001 0.00019 0.00033 65 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00000 -0.00021 0.00045 0.00007 0.00023 67 2PX 0.00000 0.00016 0.00303 0.00065 0.00206 68 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 69 2PZ 0.00000 0.00026 0.00287 0.00038 0.00123 70 3S 0.00019 0.00029 0.00459 0.00173 0.00042 71 3PX 0.00012 -0.00169 0.00512 0.00186 0.00770 72 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 73 3PZ 0.00000 0.00157 0.00947 0.00127 0.00119 74 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 75 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 77 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 78 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 79 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 80 8 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 81 2S 0.00006 -0.00093 -0.00198 0.00002 -0.00350 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 84 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 85 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 86 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 87 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 88 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 89 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 90 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00002 0.00005 0.00006 0.00009 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00196 0.03101 0.00194 0.09569 0.00083 102 2S -0.00122 0.01284 0.00095 0.06306 0.00008 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 105 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 106 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 107 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 108 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 109 3PX -0.00001 -0.00031 -0.00004 -0.00011 -0.00030 110 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 111 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00001 0.00016 0.00016 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00021 0.00011 0.00000 122 16 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 123 2S -0.00021 0.00526 0.01251 0.00421 0.00914 124 2PX -0.00081 0.01639 0.01541 0.00964 0.02104 125 2PY -0.00020 0.00388 0.00936 -0.00062 0.00449 126 2PZ -0.00047 0.00908 0.01927 0.00520 0.00373 127 3S 0.00046 0.00527 0.01421 0.01000 0.01299 128 3PX -0.00074 0.01273 0.00184 0.00589 0.01210 129 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 130 3PZ -0.00038 0.00714 0.01298 0.00306 -0.00201 131 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 132 4YY 0.00000 -0.00018 -0.00020 -0.00006 -0.00014 133 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 134 4XY -0.00003 0.00056 0.00041 0.00004 0.00063 135 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 136 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 137 17 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 138 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 139 18 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 140 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 147 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 148 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 149 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00003 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 21 22 23 24 25 21 3S 0.31787 22 3PX 0.00000 0.11483 23 3PY 0.00000 0.00000 0.06070 24 3PZ 0.00000 0.00000 0.00000 0.10192 25 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 26 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 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 0.00008 0.00000 0.00012 0.00000 0.00000 32 2S -0.00086 0.00000 -0.00069 0.00000 0.00000 33 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 34 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00482 0.00000 -0.00173 0.00000 0.00000 37 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 38 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 47 2S -0.00118 -0.00012 -0.00137 -0.00129 0.00000 48 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 49 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 50 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 51 3S -0.00103 -0.00068 -0.00699 0.00341 -0.00009 52 3PX 0.00001 -0.00432 -0.00010 -0.00091 -0.00001 53 3PY -0.00371 -0.00150 -0.00236 0.00226 -0.00019 54 3PZ -0.00096 -0.00069 0.00047 -0.00075 -0.00003 55 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 56 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 57 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 58 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 59 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 61 5 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 62 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 63 6 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 64 2S 0.00160 0.00002 0.00097 0.00235 0.00000 65 7 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 66 2S -0.00042 0.00021 0.00049 0.00163 0.00004 67 2PX 0.00079 0.00633 0.00133 0.00765 0.00007 68 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 69 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 70 3S 0.00510 0.00666 0.00275 0.00511 0.00023 71 3PX -0.00093 0.00519 0.00187 0.01335 0.00045 72 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 73 3PZ 0.00746 0.01399 0.00240 -0.00059 0.00034 74 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 75 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 76 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 77 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 78 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 79 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 80 8 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 81 2S -0.00764 -0.00799 0.00015 -0.00893 -0.00008 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S -0.00013 -0.00028 -0.00014 -0.00024 0.00000 84 2PX 0.00010 -0.00022 0.00046 -0.00002 0.00000 85 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 86 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 87 3S -0.00177 -0.00093 -0.00113 -0.00043 -0.00001 88 3PX 0.00011 -0.00059 0.00097 -0.00093 -0.00002 89 3PY -0.00123 0.00116 -0.00044 -0.00007 0.00002 90 3PZ -0.00072 -0.00158 0.00065 -0.00004 0.00001 91 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 93 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 94 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 95 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 96 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 98 2S 0.00026 0.00073 0.00006 0.00092 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 101 12 H 1S 0.04283 0.00022 0.04404 0.00059 -0.00105 102 2S 0.02130 -0.00060 0.04340 -0.00034 -0.00217 103 13 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 104 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 105 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 106 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 107 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 108 3S -0.00179 0.00240 -0.00730 -0.00371 -0.00008 109 3PX 0.00132 0.00054 0.00252 -0.00135 0.00000 110 3PY -0.00437 -0.00073 -0.00396 -0.00206 -0.00019 111 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 112 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 113 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 114 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 115 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 116 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 117 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 118 14 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 119 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 120 15 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 121 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 122 16 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 123 2S 0.00388 0.00558 0.00302 0.00453 0.00072 124 2PX 0.01297 0.00131 0.00127 0.00978 -0.00076 125 2PY 0.00264 0.00523 -0.00129 0.00242 0.00054 126 2PZ 0.01103 0.00697 0.00177 -0.00164 0.00115 127 3S -0.00920 0.00007 0.00605 0.00745 0.00186 128 3PX 0.00556 -0.00475 0.00059 0.00672 -0.00063 129 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 130 3PZ 0.00618 0.00737 0.00054 -0.00174 0.00099 131 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 132 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 133 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 134 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 135 4XZ 0.00049 0.00004 0.00004 -0.00001 -0.00007 136 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 137 17 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 138 2S -0.01233 0.00418 -0.00036 -0.01456 -0.00037 139 18 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 140 2S 0.00030 -0.01847 0.00080 0.00094 0.00097 141 19 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 143 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 144 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 145 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 146 3S -0.00076 -0.00177 0.00010 -0.00063 0.00000 147 3PX -0.00681 -0.01003 -0.00059 -0.00203 0.00012 148 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 149 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 150 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 151 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 152 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 158 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 162 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 163 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 164 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 173 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 177 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 178 3PY -0.00008 0.00028 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 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 -0.00005 -0.00005 -0.00003 -0.00001 0.00000 188 23 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 189 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00025 0.00133 28 4XY 0.00000 0.00000 0.00048 29 4XZ 0.00000 0.00000 0.00000 0.00093 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00003 -0.00001 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 50 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 51 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 52 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 53 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 54 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 62 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 0.00001 0.00008 0.00001 67 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 68 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 69 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 70 3S -0.00026 0.00013 0.00005 0.00024 0.00002 71 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 72 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 73 3PZ -0.00010 -0.00001 0.00007 0.00009 0.00001 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 81 2S -0.00004 0.00022 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00004 0.00001 0.00000 0.00002 0.00001 88 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 89 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 90 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00000 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 0.00730 -0.00117 0.00024 0.00002 0.00011 102 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 109 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 110 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 111 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 123 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 124 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 125 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 126 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 127 3S -0.00154 0.00016 0.00023 0.00071 0.00022 128 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 129 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 130 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 131 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 132 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 133 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 135 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 136 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 137 17 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 138 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 139 18 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 140 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.01302 0.32316 33 2PX 0.00000 0.00000 0.35993 34 2PY 0.00000 0.00000 0.00000 0.40873 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38740 36 3S -0.03768 0.23765 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10671 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07895 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10153 40 4XX -0.00096 -0.00809 0.00000 0.00000 0.00000 41 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 42 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 47 2S -0.00058 0.01165 0.00305 0.00913 0.03057 48 2PX -0.00017 0.00255 0.00941 0.00032 0.01711 49 2PY -0.00061 0.00938 0.00141 -0.00045 0.02539 50 2PZ -0.00214 0.03102 0.01351 0.02419 0.03245 51 3S 0.00077 0.00450 0.00095 0.01001 0.01354 52 3PX 0.00021 -0.00032 0.01836 -0.00098 0.00730 53 3PY -0.00044 0.00423 0.00039 0.00110 0.01387 54 3PZ -0.00036 0.01359 0.00486 0.00776 0.00066 55 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 56 4YY 0.00001 -0.00043 -0.00006 -0.00024 -0.00065 57 4ZZ -0.00010 0.00150 0.00067 0.00179 -0.00083 58 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 59 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 60 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00001 0.00019 0.00033 63 6 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 64 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 67 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 69 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 70 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 71 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00047 72 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 73 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00002 0.00005 0.00006 0.00009 82 9 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 84 2PX 0.00000 0.00016 0.00304 0.00065 0.00207 85 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 86 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 87 3S 0.00020 0.00029 0.00461 0.00173 0.00043 88 3PX 0.00012 -0.00169 0.00512 0.00186 0.00771 89 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 90 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 91 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 92 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 93 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 94 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 95 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 96 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 97 10 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 98 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00351 99 11 H 1S -0.00196 0.03101 0.00194 0.09569 0.00082 100 2S -0.00122 0.01284 0.00095 0.06305 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 104 2S -0.00021 0.00526 0.01252 0.00420 0.00914 105 2PX -0.00081 0.01639 0.01544 0.00962 0.02105 106 2PY -0.00019 0.00387 0.00935 -0.00062 0.00448 107 2PZ -0.00047 0.00908 0.01928 0.00519 0.00373 108 3S 0.00046 0.00527 0.01422 0.00998 0.01300 109 3PX -0.00074 0.01274 0.00185 0.00588 0.01210 110 3PY -0.00021 0.00169 0.00640 0.00054 0.00234 111 3PZ -0.00038 0.00714 0.01299 0.00306 -0.00201 112 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 113 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 114 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 115 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 116 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 117 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 118 14 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 119 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 120 15 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 121 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 124 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 125 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 126 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 127 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 128 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 129 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 130 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00001 0.00016 0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00021 0.00011 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 162 3PX 0.00001 -0.00045 -0.00250 -0.00005 -0.00023 163 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 164 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00003 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 36 37 38 39 40 36 3S 0.31802 37 3PX 0.00000 0.11477 38 3PY 0.00000 0.00000 0.06073 39 3PZ 0.00000 0.00000 0.00000 0.10187 40 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 41 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 47 2S 0.01317 0.00051 0.00698 0.01742 -0.00053 48 2PX 0.00072 0.02021 -0.00091 0.00899 0.00006 49 2PY 0.00612 0.00050 -0.00052 0.01137 -0.00018 50 2PZ 0.03379 0.00594 0.01046 0.00298 -0.00082 51 3S -0.01643 0.00010 0.00379 0.00295 -0.00034 52 3PX -0.00311 0.03463 -0.00164 0.00639 -0.00035 53 3PY 0.00208 -0.00070 0.00152 0.01038 -0.00047 54 3PZ 0.01382 0.00466 0.00395 0.00040 0.00005 55 4XX -0.00084 -0.00020 -0.00029 0.00007 0.00001 56 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 57 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 58 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 59 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 60 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 61 5 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 62 2S 0.00160 0.00002 0.00097 0.00234 0.00000 63 6 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 64 2S -0.01396 0.00008 -0.00017 -0.01490 0.00036 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 67 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 68 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 69 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 70 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 71 3PX 0.00010 -0.00059 0.00097 -0.00094 -0.00002 72 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 73 3PZ -0.00073 -0.00159 0.00065 -0.00004 0.00001 74 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 76 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 77 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 78 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 79 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 80 8 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 81 2S 0.00026 0.00073 0.00006 0.00092 0.00000 82 9 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 83 2S -0.00042 0.00022 0.00050 0.00164 0.00004 84 2PX 0.00079 0.00633 0.00133 0.00766 0.00007 85 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 86 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 87 3S 0.00511 0.00667 0.00275 0.00512 0.00023 88 3PX -0.00093 0.00517 0.00187 0.01335 0.00045 89 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 90 3PZ 0.00745 0.01396 0.00240 -0.00060 0.00034 91 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 92 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 93 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 94 4XY 0.00001 0.00005 0.00005 0.00007 0.00000 95 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 96 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 97 10 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 98 2S -0.00766 -0.00799 0.00015 -0.00894 -0.00008 99 11 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 100 2S 0.02130 -0.00060 0.04340 -0.00034 -0.00217 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 103 13 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 104 2S 0.00388 0.00558 0.00301 0.00453 0.00073 105 2PX 0.01298 0.00132 0.00127 0.00978 -0.00076 106 2PY 0.00264 0.00522 -0.00128 0.00241 0.00054 107 2PZ 0.01103 0.00698 0.00176 -0.00164 0.00115 108 3S -0.00921 0.00006 0.00604 0.00745 0.00186 109 3PX 0.00556 -0.00474 0.00058 0.00672 -0.00063 110 3PY -0.00043 0.00522 -0.00005 0.00065 0.00051 111 3PZ 0.00617 0.00738 0.00054 -0.00174 0.00099 112 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 113 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 114 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 115 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 116 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 117 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 118 14 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 119 2S -0.01233 0.00418 -0.00036 -0.01455 -0.00037 120 15 H 1S -0.00058 -0.00513 0.00029 -0.00014 0.00014 121 2S 0.00029 -0.01845 0.00080 0.00093 0.00097 122 16 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 123 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 124 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 125 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 126 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 127 3S -0.00179 0.00239 -0.00729 -0.00371 -0.00008 128 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 129 3PY -0.00436 -0.00073 -0.00395 -0.00205 -0.00019 130 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 131 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 132 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 133 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 134 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 135 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 137 17 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 138 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 139 18 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 140 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 143 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 147 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 148 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 149 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 158 2PX -0.00087 -0.00198 -0.00011 -0.00039 0.00000 159 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 160 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 161 3S -0.00076 -0.00177 0.00010 -0.00063 0.00000 162 3PX -0.00682 -0.01003 -0.00059 -0.00203 0.00012 163 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 164 3PZ -0.00190 -0.00201 -0.00017 0.00198 0.00002 165 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 166 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 167 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 173 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 177 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 178 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 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 -0.00005 -0.00005 -0.00003 -0.00001 0.00000 188 23 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 189 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00025 0.00133 43 4XY 0.00000 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00093 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 47 2S -0.00043 0.00173 0.00016 0.00036 0.00130 48 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 49 2PY -0.00023 0.00179 0.00000 0.00026 -0.00003 50 2PZ -0.00034 -0.00096 0.00046 0.00041 0.00165 51 3S -0.00140 0.00251 0.00005 0.00010 0.00034 52 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 53 3PY -0.00040 0.00099 -0.00001 0.00000 -0.00001 54 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 57 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 58 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 59 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 60 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 64 2S -0.00034 0.00043 0.00000 0.00011 -0.00003 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00004 0.00001 0.00000 0.00002 0.00001 71 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 72 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 73 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00001 0.00001 0.00008 0.00001 84 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 85 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 86 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 87 3S -0.00026 0.00013 0.00005 0.00025 0.00002 88 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 89 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 90 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 91 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 98 2S -0.00004 0.00022 0.00000 0.00006 0.00000 99 11 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 100 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 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 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 104 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 105 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 106 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 107 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 108 3S -0.00154 0.00016 0.00022 0.00071 0.00022 109 3PX -0.00071 0.00061 0.00002 0.00003 0.00019 110 3PY -0.00035 0.00007 0.00011 0.00016 0.00004 111 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 112 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 113 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 114 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 115 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 116 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 117 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 118 14 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 119 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 120 15 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 121 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 128 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 129 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 130 3PZ 0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05295 47 2S -0.01349 0.32502 48 2PX 0.00000 0.00000 0.36342 49 2PY 0.00000 0.00000 0.00000 0.41333 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39763 51 3S -0.02978 0.19851 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12723 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07744 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07064 55 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 62 2S 0.00019 -0.00256 -0.00052 -0.00815 -0.00191 63 6 H 1S -0.00202 0.03148 0.01813 0.02478 0.05557 64 2S -0.00127 0.01258 0.01204 0.01572 0.03693 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 70 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 71 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 72 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 73 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 84 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 87 3S 0.00001 0.00019 -0.00047 0.00000 0.00027 88 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00205 89 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 90 3PZ 0.00007 -0.00060 -0.00077 0.00000 -0.00030 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 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 0.00007 -0.00008 0.00001 0.00005 99 11 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 100 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00051 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 105 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 108 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 109 3PX 0.00006 -0.00109 0.00014 0.00003 -0.00344 110 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 111 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00190 112 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00013 0.00022 0.00002 0.00019 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 126 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 127 3S 0.00002 -0.00042 -0.00039 -0.00030 -0.00020 128 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 129 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 130 3PZ 0.00001 -0.00018 -0.00020 -0.00030 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 148 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 162 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 163 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 164 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 177 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 51 52 53 54 55 51 3S 0.24265 52 3PX 0.00000 0.15165 53 3PY 0.00000 0.00000 0.05598 54 3PZ 0.00000 0.00000 0.00000 0.06053 55 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 57 4ZZ -0.00035 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 62 2S -0.01671 -0.00040 -0.01357 0.00063 0.00011 63 6 H 1S 0.04384 0.00879 0.01008 0.02195 -0.00032 64 2S 0.03818 0.00851 0.00798 0.01783 0.00038 65 7 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 66 2S -0.00001 -0.00032 -0.00003 -0.00034 0.00000 67 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 68 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 69 2PZ -0.00032 -0.00159 -0.00061 -0.00159 0.00000 70 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 71 3PX -0.00085 0.00035 -0.00127 -0.00405 0.00000 72 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 73 3PZ -0.00140 -0.00579 -0.00167 -0.00532 0.00001 74 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 75 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 76 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 80 8 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 81 2S 0.00020 0.00026 0.00032 0.00051 0.00000 82 9 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 83 2S -0.00009 -0.00061 0.00000 -0.00104 0.00000 84 2PX 0.00021 -0.00021 0.00000 -0.00062 0.00000 85 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 86 2PZ -0.00007 -0.00082 0.00000 -0.00147 0.00000 87 3S 0.00091 -0.00256 0.00000 -0.00280 -0.00001 88 3PX 0.00102 0.00031 0.00000 -0.00316 -0.00001 89 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 90 3PZ 0.00016 -0.00388 0.00000 -0.00336 -0.00008 91 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 92 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 93 4ZZ 0.00011 0.00017 0.00000 0.00030 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 97 10 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 98 2S 0.00037 -0.00054 0.00033 0.00004 0.00000 99 11 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 100 2S -0.01257 0.00033 -0.00268 -0.00479 -0.00002 101 12 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 102 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 103 13 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 104 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 105 2PX 0.00035 0.00045 -0.00005 0.00016 0.00000 106 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 107 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 108 3S 0.00222 -0.00921 -0.00016 0.00284 0.00008 109 3PX 0.00148 0.00060 -0.00004 -0.00115 0.00007 110 3PY 0.00006 0.00013 0.00100 -0.00005 0.00000 111 3PZ -0.00185 -0.00171 -0.00019 -0.00103 0.00019 112 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 113 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 114 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 117 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 118 14 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 119 2S 0.00094 0.00158 0.00036 0.00037 0.00000 120 15 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 121 2S -0.00131 -0.00288 0.00000 -0.00055 -0.00001 122 16 C 1S 0.00002 0.00002 0.00001 0.00001 0.00000 123 2S -0.00039 -0.00043 -0.00016 -0.00004 0.00000 124 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 125 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 126 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 127 3S -0.00439 -0.00237 -0.00184 -0.00024 0.00003 128 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 129 3PY -0.00133 0.00214 -0.00002 -0.00241 0.00000 130 3PZ -0.00199 -0.00093 -0.00161 0.00010 0.00001 131 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 132 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 133 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 134 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 136 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 138 2S 0.00028 0.00003 0.00029 0.00014 0.00000 139 18 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 140 2S 0.00065 0.00191 -0.00035 -0.00010 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 143 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 144 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 146 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 147 3PX 0.00011 0.00073 0.00007 0.00049 0.00000 148 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 149 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 150 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 158 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 159 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 160 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 161 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 162 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 163 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 164 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 165 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 170 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 173 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 175 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 176 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 177 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 178 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 179 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 180 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00002 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 0.00004 0.00032 0.00001 0.00008 0.00000 188 23 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 189 2S -0.00180 0.00120 -0.00005 -0.00002 0.00001 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00017 0.00107 58 4XY 0.00000 0.00000 0.00080 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00016 0.00015 0.00009 0.00000 0.00028 63 6 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 64 2S -0.00119 0.00217 0.00018 0.00026 0.00060 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 71 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 73 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 87 3S -0.00004 0.00011 0.00000 0.00002 0.00000 88 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 90 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 -0.00002 0.00000 0.00000 0.00000 99 11 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 100 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 108 3S -0.00012 0.00015 0.00000 0.00009 0.00000 109 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 111 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 128 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 129 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 130 3PZ -0.00001 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.11550 0.16461 63 6 H 1S -0.00001 -0.00091 0.21711 64 2S -0.00091 -0.00540 0.11549 0.16460 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05292 66 2S 0.00000 0.00002 0.00000 0.00000 -0.01378 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 70 3S -0.00001 -0.00027 0.00001 0.00019 -0.03308 71 3PX 0.00004 0.00048 0.00000 -0.00005 0.00000 72 3PY 0.00002 0.00021 0.00001 0.00018 0.00000 73 3PZ -0.00003 0.00005 0.00001 0.00019 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00100 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00140 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00111 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00238 81 2S 0.00000 -0.00017 0.00000 0.00001 -0.00168 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00002 -0.00062 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00277 86 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 87 3S 0.00001 0.00019 -0.00001 -0.00027 0.00035 88 3PX 0.00000 -0.00005 0.00004 0.00048 0.00000 89 3PY 0.00001 0.00018 0.00002 0.00021 -0.00002 90 3PZ 0.00001 0.00019 -0.00003 0.00005 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00025 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00001 0.00000 -0.00017 0.00020 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.00000 100 2S 0.00000 -0.00014 -0.00100 -0.00541 0.00000 101 12 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 102 2S -0.00100 -0.00541 0.00000 -0.00014 0.00002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00017 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 108 3S 0.00000 -0.00001 0.00007 0.00129 0.00000 109 3PX 0.00000 -0.00004 0.00012 0.00155 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00007 0.00008 0.00141 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00017 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00022 0.00000 0.00000 0.00000 127 3S 0.00007 0.00129 0.00000 -0.00001 0.00004 128 3PX 0.00012 0.00155 0.00000 -0.00004 0.00009 129 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 130 3PZ 0.00008 0.00141 0.00000 -0.00007 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 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00017 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 146 3S 0.00000 0.00024 0.00000 -0.00001 0.00067 147 3PX -0.00001 0.00005 0.00000 -0.00002 -0.00228 148 3PY 0.00000 0.00000 0.00000 0.00001 -0.00073 149 3PZ -0.00004 -0.00013 0.00000 -0.00003 -0.00075 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00010 151 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00024 -0.00001 162 3PX 0.00000 -0.00002 -0.00001 0.00005 0.00003 163 3PY 0.00000 0.00001 0.00000 0.00000 0.00010 164 3PZ 0.00000 -0.00003 -0.00004 -0.00013 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00013 -0.00001 -0.00013 0.00007 177 3PX 0.00000 0.00002 0.00000 0.00002 0.00020 178 3PY 0.00001 0.00011 0.00001 0.00011 0.00001 179 3PZ -0.00004 -0.00018 -0.00004 -0.00018 0.00011 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 0.00004 0.00000 0.00004 0.00000 189 2S 0.00013 0.00095 0.00013 0.00095 0.00000 66 67 68 69 70 66 2S 0.33278 67 2PX 0.00000 0.34116 68 2PY 0.00000 0.00000 0.42501 69 2PZ 0.00000 0.00000 0.00000 0.38256 70 3S 0.22569 0.00000 0.00000 0.00000 0.31729 71 3PX 0.00000 0.08944 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06491 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10086 0.00000 74 4XX -0.00784 0.00000 0.00000 0.00000 -0.00580 75 4YY 0.00046 0.00000 0.00000 0.00000 0.00065 76 4ZZ -0.00521 0.00000 0.00000 0.00000 -0.00363 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03801 0.00907 0.04461 0.04669 0.05124 81 2S 0.02002 0.00311 0.02485 0.02928 0.02966 82 9 C 1S -0.00062 0.00000 -0.00277 0.00000 0.00035 83 2S 0.01362 0.00000 0.04239 0.00000 0.00827 84 2PX 0.00000 0.01276 0.00000 0.00000 0.00000 85 2PY 0.04240 0.00000 0.09860 -0.00001 0.03482 86 2PZ 0.00000 0.00000 0.00001 0.01318 -0.00001 87 3S 0.00827 0.00000 0.03481 0.00001 -0.02540 88 3PX 0.00000 0.01836 0.00000 0.00000 0.00000 89 3PY 0.01017 0.00000 0.01764 0.00000 -0.00580 90 3PZ 0.00000 0.00000 0.00001 0.02089 -0.00001 91 4XX -0.00061 0.00000 -0.00170 0.00000 -0.00116 92 4YY 0.00344 0.00000 0.00304 0.00000 0.00356 93 4ZZ -0.00059 0.00000 -0.00119 0.00000 -0.00183 94 4XY 0.00000 0.00181 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 97 10 H 1S -0.00015 -0.00001 -0.00040 0.00000 -0.00373 98 2S -0.00317 -0.00026 -0.00563 -0.00045 -0.01293 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 100 2S 0.00002 0.00000 0.00008 0.00001 0.00067 101 12 H 1S -0.00001 -0.00003 -0.00003 -0.00001 -0.00086 102 2S -0.00036 -0.00090 -0.00095 -0.00047 -0.00525 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 -0.00001 0.00000 0.00000 -0.00013 105 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00028 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 108 3S -0.00006 -0.00094 0.00007 -0.00011 -0.00163 109 3PX 0.00000 -0.00036 -0.00001 -0.00002 -0.00044 110 3PY -0.00001 -0.00006 -0.00003 0.00001 -0.00054 111 3PZ 0.00001 0.00008 0.00001 -0.00007 0.00018 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 119 2S 0.00003 0.00009 -0.00002 -0.00002 0.00050 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 0.00000 0.00000 0.00005 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 123 2S -0.00001 -0.00005 0.00000 0.00000 -0.00055 124 2PX -0.00004 -0.00015 0.00000 -0.00001 -0.00145 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 127 3S -0.00081 -0.00106 -0.00003 -0.00010 -0.00379 128 3PX -0.00137 -0.00054 -0.00003 -0.00024 -0.00530 129 3PY 0.00001 0.00007 -0.00016 0.00000 0.00012 130 3PZ -0.00007 -0.00002 0.00000 -0.00022 -0.00036 131 4XX 0.00000 0.00004 0.00000 0.00000 0.00021 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00053 138 2S -0.00014 -0.00070 0.00000 0.00020 -0.00250 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 140 2S 0.00003 0.00016 0.00001 0.00002 0.00068 141 19 O 1S -0.00005 -0.00046 -0.00005 -0.00020 0.00139 142 2S 0.00089 0.00862 0.00146 0.00381 -0.02084 143 2PX 0.01233 0.02102 0.00675 0.01645 0.00471 144 2PY 0.00223 0.00645 -0.00060 0.00248 0.00326 145 2PZ 0.00346 0.01579 0.00228 0.00093 0.00458 146 3S -0.00641 0.01285 -0.00336 0.00506 -0.06870 147 3PX 0.02483 0.01630 0.00821 0.01788 0.00389 148 3PY 0.00670 0.01008 -0.00376 0.00432 0.00896 149 3PZ 0.00585 0.01637 0.00301 -0.00307 0.01096 150 4XX 0.00141 -0.00071 0.00104 0.00145 0.00214 151 4YY 0.00014 0.00063 0.00000 0.00029 0.00077 152 4ZZ -0.00004 0.00012 0.00034 -0.00024 0.00050 153 4XY 0.00092 0.00112 0.00017 0.00096 0.00024 154 4XZ 0.00115 0.00076 0.00033 -0.00008 0.00034 155 4YZ 0.00028 0.00099 0.00011 0.00001 0.00011 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2S -0.00002 -0.00004 -0.00006 -0.00001 0.00201 158 2PX -0.00003 0.00006 -0.00013 -0.00004 -0.00051 159 2PY -0.00014 -0.00010 -0.00028 -0.00002 -0.00409 160 2PZ 0.00000 -0.00004 -0.00010 0.00001 0.00004 161 3S -0.00001 -0.00114 0.00107 -0.00069 0.01258 162 3PX -0.00068 0.00058 -0.00143 -0.00081 -0.00224 163 3PY -0.00301 -0.00164 -0.00331 -0.00028 -0.01632 164 3PZ -0.00001 -0.00089 -0.00141 -0.00040 0.00063 165 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00000 166 4YY -0.00003 -0.00002 -0.00005 0.00002 -0.00057 167 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 168 4XY 0.00002 0.00002 0.00010 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00001 0.00004 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 172 2S -0.00011 -0.00027 -0.00014 -0.00004 -0.00066 173 2PX -0.00035 -0.00045 -0.00014 -0.00031 -0.00286 174 2PY -0.00001 -0.00033 0.00000 -0.00019 0.00053 175 2PZ -0.00018 -0.00037 -0.00010 -0.00004 -0.00176 176 3S -0.00071 -0.00273 -0.00123 -0.00007 0.00152 177 3PX -0.00240 -0.00054 -0.00080 -0.00217 -0.00654 178 3PY -0.00020 -0.00213 -0.00001 -0.00100 0.00090 179 3PZ -0.00156 -0.00186 -0.00062 -0.00004 -0.00231 180 4XX 0.00004 0.00012 -0.00001 0.00007 0.00003 181 4YY -0.00001 -0.00005 0.00000 -0.00003 -0.00022 182 4ZZ 0.00001 0.00005 -0.00001 0.00001 0.00019 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00001 184 4XZ 0.00000 0.00005 0.00000 0.00002 -0.00008 185 4YZ 0.00000 0.00002 0.00000 -0.00001 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 187 2S 0.00016 0.00074 0.00003 -0.00002 -0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 189 2S 0.00002 0.00018 0.00001 0.00017 0.00139 71 72 73 74 75 71 3PX 0.09921 72 3PY 0.00000 0.05248 73 3PZ 0.00000 0.00000 0.10086 74 4XX 0.00000 0.00000 0.00000 0.00279 75 4YY 0.00000 0.00000 0.00000 -0.00032 0.00119 76 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00005 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00405 0.01225 0.02205 -0.00146 0.00012 81 2S -0.00036 0.00788 0.02378 -0.00268 0.00014 82 9 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.00026 83 2S 0.00000 0.01014 0.00000 -0.00061 0.00344 84 2PX 0.01836 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01762 -0.00001 -0.00170 0.00304 86 2PZ 0.00000 0.00000 0.02091 0.00000 0.00000 87 3S 0.00000 -0.00582 0.00001 -0.00116 0.00356 88 3PX 0.02338 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00146 0.00000 -0.00171 0.00131 90 3PZ 0.00000 0.00000 0.03146 0.00000 0.00000 91 4XX 0.00000 -0.00171 0.00000 0.00004 -0.00003 92 4YY 0.00000 0.00131 0.00000 -0.00003 -0.00002 93 4ZZ 0.00000 -0.00069 0.00000 0.00000 -0.00004 94 4XY 0.00097 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00110 0.00000 0.00000 97 10 H 1S -0.00007 -0.00411 0.00000 0.00000 0.00000 98 2S -0.00012 -0.00998 -0.00027 0.00026 -0.00032 99 11 H 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 100 2S 0.00005 0.00074 0.00002 0.00000 0.00000 101 12 H 1S -0.00095 0.00036 -0.00025 0.00000 0.00000 102 2S -0.00376 0.00076 -0.00182 -0.00006 0.00011 103 13 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 104 2S -0.00060 0.00004 -0.00005 0.00000 0.00000 105 2PX -0.00079 -0.00010 -0.00009 0.00000 0.00000 106 2PY -0.00006 -0.00001 -0.00004 0.00000 0.00000 107 2PZ 0.00007 -0.00002 -0.00005 0.00000 0.00000 108 3S -0.00559 0.00096 -0.00069 -0.00002 0.00000 109 3PX -0.00128 -0.00015 -0.00014 0.00002 -0.00002 110 3PY 0.00027 -0.00012 -0.00002 0.00001 0.00000 111 3PZ 0.00033 -0.00007 -0.00044 0.00000 0.00000 112 4XX 0.00003 0.00000 0.00001 0.00000 0.00000 113 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00002 -0.00005 -0.00001 0.00000 0.00000 119 2S 0.00095 -0.00070 -0.00016 0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00033 0.00002 0.00007 0.00000 0.00000 122 16 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 123 2S -0.00058 -0.00002 -0.00015 0.00000 0.00000 124 2PX -0.00096 -0.00007 -0.00041 0.00002 0.00000 125 2PY -0.00001 -0.00007 0.00000 0.00000 0.00000 126 2PZ -0.00002 -0.00001 -0.00008 0.00000 0.00000 127 3S -0.00358 -0.00009 -0.00072 0.00000 0.00000 128 3PX -0.00076 -0.00013 -0.00092 0.00015 0.00001 129 3PY 0.00012 -0.00042 0.00001 0.00000 0.00000 130 3PZ -0.00004 -0.00001 -0.00082 0.00004 0.00000 131 4XX 0.00051 0.00001 0.00009 0.00000 0.00000 132 4YY -0.00012 0.00000 -0.00001 0.00000 0.00000 133 4ZZ -0.00014 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00003 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00048 -0.00017 0.00010 0.00000 0.00000 138 2S -0.00217 -0.00065 0.00063 -0.00006 0.00001 139 18 H 1S 0.00004 0.00001 0.00001 0.00000 0.00000 140 2S 0.00146 0.00014 0.00034 0.00000 0.00000 141 19 O 1S 0.00022 -0.00029 0.00040 -0.00006 0.00000 142 2S -0.00404 0.00311 -0.00486 0.00152 -0.00016 143 2PX 0.00139 0.00125 0.00396 -0.00066 -0.00043 144 2PY -0.00022 0.00484 0.00030 0.00110 0.00014 145 2PZ 0.00770 0.00089 -0.00148 0.00373 -0.00025 146 3S -0.00668 0.00313 -0.01218 0.00241 -0.00001 147 3PX -0.00058 0.00099 0.00298 -0.00156 -0.00129 148 3PY -0.00057 0.01228 0.00081 0.00168 -0.00053 149 3PZ 0.00931 0.00178 -0.00779 0.00590 -0.00084 150 4XX -0.00106 0.00054 0.00115 -0.00006 -0.00001 151 4YY -0.00001 -0.00025 0.00026 0.00011 -0.00004 152 4ZZ 0.00104 0.00009 -0.00044 -0.00001 0.00001 153 4XY 0.00002 0.00018 0.00008 -0.00003 0.00001 154 4XZ 0.00002 0.00002 0.00014 0.00004 -0.00002 155 4YZ 0.00019 0.00008 0.00001 0.00015 0.00000 156 20 O 1S 0.00002 -0.00014 -0.00001 0.00000 0.00000 157 2S -0.00029 0.00153 0.00038 0.00000 0.00000 158 2PX 0.00031 -0.00035 -0.00010 0.00000 0.00001 159 2PY 0.00075 -0.00404 0.00076 0.00000 0.00002 160 2PZ -0.00067 -0.00095 -0.00043 0.00000 0.00000 161 3S -0.00204 0.01008 -0.00082 -0.00008 0.00012 162 3PX -0.00029 -0.00051 -0.00095 -0.00004 0.00012 163 3PY 0.00152 -0.01024 0.00234 -0.00009 0.00034 164 3PZ -0.00269 -0.00331 -0.00324 0.00005 0.00003 165 4XX -0.00005 -0.00022 0.00015 0.00000 0.00000 166 4YY 0.00000 -0.00053 0.00016 0.00000 0.00000 167 4ZZ 0.00008 -0.00014 -0.00003 0.00000 0.00000 168 4XY 0.00003 0.00006 0.00000 0.00000 0.00001 169 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00014 0.00006 0.00000 0.00000 0.00000 172 2S -0.00172 -0.00084 0.00052 0.00001 -0.00001 173 2PX -0.00159 0.00006 -0.00087 0.00006 -0.00002 174 2PY -0.00190 -0.00080 -0.00085 0.00000 0.00000 175 2PZ -0.00186 0.00009 0.00002 0.00003 -0.00001 176 3S -0.00475 -0.00240 0.00296 -0.00003 -0.00007 177 3PX 0.00006 0.00019 -0.00302 -0.00003 -0.00016 178 3PY -0.00245 -0.00035 -0.00065 -0.00016 0.00003 179 3PZ -0.00241 -0.00042 -0.00001 0.00040 -0.00011 180 4XX 0.00037 0.00001 0.00016 -0.00001 0.00000 181 4YY -0.00045 0.00006 -0.00027 0.00000 0.00000 182 4ZZ 0.00026 -0.00009 0.00013 0.00001 0.00000 183 4XY -0.00011 -0.00005 -0.00003 0.00000 0.00000 184 4XZ 0.00001 0.00001 0.00002 0.00001 0.00000 185 4YZ 0.00001 -0.00004 -0.00002 0.00001 0.00000 186 22 H 1S 0.00028 -0.00002 0.00003 0.00000 0.00000 187 2S 0.00331 0.00025 -0.00055 -0.00010 0.00001 188 23 H 1S 0.00014 -0.00008 0.00020 0.00000 0.00000 189 2S 0.00097 -0.00027 0.00093 0.00008 0.00000 76 77 78 79 80 76 4ZZ 0.00147 77 4XY 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00176 80 8 H 1S 0.00129 0.00087 0.00053 0.00373 0.21632 81 2S 0.00239 0.00017 0.00010 0.00067 0.10363 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00059 0.00000 0.00000 0.00000 -0.00015 84 2PX 0.00000 0.00181 0.00000 0.00000 -0.00001 85 2PY -0.00119 0.00000 0.00000 0.00000 -0.00040 86 2PZ 0.00000 0.00000 0.00000 0.00223 0.00000 87 3S -0.00183 0.00000 0.00000 0.00000 -0.00373 88 3PX 0.00000 0.00097 0.00000 0.00000 -0.00007 89 3PY -0.00069 0.00000 0.00000 0.00000 -0.00411 90 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 98 2S 0.00024 0.00001 0.00001 0.00019 -0.00015 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 -0.00001 102 2S -0.00003 0.00000 -0.00001 0.00003 -0.00034 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 -0.00001 0.00000 0.00002 109 3PX 0.00001 -0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00003 0.00000 0.00001 0.00000 -0.00046 128 3PX -0.00002 0.00000 0.00001 0.00000 -0.00025 129 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00009 130 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00032 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00003 0.00000 0.00067 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00001 141 19 O 1S 0.00000 -0.00005 -0.00006 -0.00002 0.00000 142 2S -0.00001 0.00098 0.00127 0.00040 -0.00006 143 2PX 0.00089 0.00071 0.00313 0.00088 -0.00004 144 2PY 0.00010 0.00022 0.00094 0.00011 -0.00001 145 2PZ -0.00025 0.00101 -0.00018 -0.00003 -0.00014 146 3S -0.00012 0.00120 0.00092 0.00062 -0.00289 147 3PX 0.00280 0.00014 0.00121 0.00055 -0.00009 148 3PY 0.00019 0.00072 0.00067 0.00036 -0.00014 149 3PZ -0.00159 0.00062 0.00019 0.00005 -0.00282 150 4XX 0.00005 0.00003 0.00007 -0.00001 0.00004 151 4YY 0.00001 0.00002 0.00008 0.00001 0.00000 152 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00006 153 4XY 0.00001 -0.00001 0.00014 -0.00002 0.00001 154 4XZ -0.00001 0.00003 0.00003 -0.00001 0.00007 155 4YZ -0.00001 -0.00002 -0.00001 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S 0.00002 0.00001 -0.00002 0.00001 0.00001 162 3PX 0.00007 0.00010 0.00000 0.00007 0.00002 163 3PY 0.00001 0.00016 -0.00003 0.00008 0.00003 164 3PZ -0.00003 0.00003 0.00001 -0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00001 0.00001 0.00000 173 2PX 0.00003 0.00004 0.00005 0.00003 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00002 0.00004 0.00003 0.00001 0.00000 176 3S 0.00008 0.00007 -0.00003 0.00007 0.00012 177 3PX 0.00043 0.00009 0.00008 0.00004 0.00017 178 3PY 0.00008 -0.00008 -0.00005 -0.00004 0.00016 179 3PZ -0.00004 0.00005 -0.00002 0.00002 0.00007 180 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00012 -0.00001 -0.00005 0.00000 -0.00001 81 82 83 84 85 81 2S 0.13903 82 9 C 1S 0.00020 2.05293 83 2S -0.00317 -0.01378 0.33276 84 2PX -0.00026 0.00000 0.00000 0.34116 85 2PY -0.00563 0.00000 0.00000 0.00000 0.42500 86 2PZ -0.00045 0.00000 0.00000 0.00000 0.00000 87 3S -0.01292 -0.03309 0.22573 0.00000 0.00000 88 3PX -0.00012 0.00000 0.00000 0.08946 0.00000 89 3PY -0.00999 0.00000 0.00000 0.00000 0.06495 90 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00026 -0.00100 -0.00784 0.00000 0.00000 92 4YY -0.00032 -0.00140 0.00046 0.00000 0.00000 93 4ZZ 0.00024 -0.00111 -0.00521 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00019 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00015 -0.00238 0.03801 0.00903 0.04462 98 2S -0.00131 -0.00168 0.02001 0.00309 0.02485 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 100 2S -0.00006 0.00002 -0.00037 -0.00091 -0.00095 101 12 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 0.00000 0.00002 0.00000 0.00008 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00000 -0.00001 -0.00005 0.00000 105 2PX 0.00001 0.00000 -0.00004 -0.00015 0.00000 106 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 108 3S 0.00067 0.00004 -0.00081 -0.00106 -0.00003 109 3PX -0.00021 0.00009 -0.00137 -0.00054 -0.00003 110 3PY -0.00007 0.00000 0.00001 0.00007 -0.00016 111 3PZ -0.00023 0.00001 -0.00007 -0.00002 0.00000 112 4XX 0.00001 0.00000 0.00000 0.00004 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00002 0.00000 0.00000 -0.00002 0.00000 119 2S -0.00055 0.00001 -0.00014 -0.00070 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00002 0.00000 0.00003 0.00016 0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00018 0.00000 0.00000 -0.00001 0.00000 124 2PX -0.00007 0.00000 0.00000 -0.00002 0.00000 125 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00025 0.00000 0.00000 0.00000 0.00000 127 3S -0.00187 0.00000 -0.00006 -0.00094 0.00007 128 3PX 0.00064 0.00000 0.00000 -0.00036 -0.00001 129 3PY 0.00010 0.00000 -0.00001 -0.00006 -0.00003 130 3PZ -0.00029 0.00000 0.00001 0.00008 0.00001 131 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00007 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 H 1S 0.00089 0.00000 0.00000 0.00000 0.00000 138 2S 0.00707 0.00000 0.00003 0.00009 -0.00002 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00034 0.00000 0.00000 0.00002 0.00000 141 19 O 1S 0.00015 0.00000 0.00000 0.00000 0.00000 142 2S -0.00219 0.00000 -0.00002 -0.00004 -0.00006 143 2PX -0.00059 0.00000 -0.00003 0.00006 -0.00013 144 2PY -0.00015 0.00000 -0.00014 -0.00010 -0.00028 145 2PZ -0.00327 0.00000 0.00000 -0.00004 -0.00010 146 3S -0.01224 -0.00001 -0.00001 -0.00113 0.00107 147 3PX 0.00106 0.00003 -0.00068 0.00058 -0.00143 148 3PY -0.00039 0.00010 -0.00301 -0.00164 -0.00332 149 3PZ -0.01202 0.00000 0.00000 -0.00089 -0.00141 150 4XX 0.00008 0.00000 0.00000 -0.00001 -0.00004 151 4YY 0.00015 0.00000 -0.00003 -0.00002 -0.00005 152 4ZZ 0.00042 0.00000 0.00000 0.00001 -0.00002 153 4XY 0.00003 0.00000 0.00002 0.00002 0.00010 154 4XZ 0.00010 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00004 0.00000 0.00001 0.00001 0.00004 156 20 O 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00005 157 2S 0.00002 -0.00002 0.00089 0.00862 0.00146 158 2PX 0.00007 -0.00023 0.01233 0.02105 0.00674 159 2PY 0.00013 -0.00004 0.00222 0.00644 -0.00060 160 2PZ 0.00000 -0.00008 0.00346 0.01579 0.00228 161 3S 0.00004 0.00067 -0.00641 0.01284 -0.00336 162 3PX 0.00060 -0.00228 0.02483 0.01632 0.00820 163 3PY 0.00116 -0.00073 0.00669 0.01006 -0.00375 164 3PZ -0.00002 -0.00075 0.00586 0.01636 0.00300 165 4XX 0.00000 -0.00010 0.00142 -0.00071 0.00104 166 4YY 0.00002 -0.00001 0.00014 0.00063 0.00000 167 4ZZ -0.00001 0.00000 -0.00004 0.00013 0.00034 168 4XY 0.00000 -0.00008 0.00092 0.00112 0.00017 169 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 170 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00017 0.00000 -0.00011 -0.00027 -0.00014 173 2PX 0.00024 0.00000 -0.00035 -0.00045 -0.00014 174 2PY 0.00016 0.00000 -0.00001 -0.00033 0.00000 175 2PZ 0.00023 0.00000 -0.00018 -0.00037 -0.00010 176 3S 0.00113 0.00007 -0.00071 -0.00274 -0.00123 177 3PX 0.00157 0.00020 -0.00240 -0.00054 -0.00080 178 3PY 0.00097 0.00001 -0.00020 -0.00213 -0.00001 179 3PZ 0.00058 0.00011 -0.00156 -0.00185 -0.00062 180 4XX 0.00001 0.00000 0.00004 0.00012 -0.00001 181 4YY 0.00001 0.00000 -0.00001 -0.00005 0.00000 182 4ZZ -0.00002 0.00000 0.00001 0.00005 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00007 0.00000 0.00016 0.00074 0.00003 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00033 0.00000 0.00002 0.00018 0.00001 86 87 88 89 90 86 2PZ 0.38255 87 3S 0.00000 0.31743 88 3PX 0.00000 0.00000 0.09925 89 3PY 0.00000 0.00000 0.00000 0.05252 90 3PZ 0.10081 0.00000 0.00000 0.00000 0.10073 91 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00066 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00362 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.04673 0.05123 0.00403 0.01226 0.02207 98 2S 0.02930 0.02962 -0.00037 0.00789 0.02380 99 11 H 1S -0.00001 -0.00086 -0.00095 0.00036 -0.00025 100 2S -0.00047 -0.00527 -0.00376 0.00076 -0.00182 101 12 H 1S 0.00000 0.00003 0.00000 0.00005 -0.00001 102 2S 0.00001 0.00066 0.00005 0.00074 0.00002 103 13 C 1S 0.00000 0.00002 0.00006 0.00000 0.00000 104 2S 0.00000 -0.00055 -0.00058 -0.00002 -0.00015 105 2PX -0.00001 -0.00145 -0.00096 -0.00007 -0.00041 106 2PY 0.00000 0.00001 -0.00001 -0.00007 0.00000 107 2PZ 0.00000 -0.00015 -0.00002 -0.00001 -0.00008 108 3S -0.00010 -0.00380 -0.00360 -0.00009 -0.00072 109 3PX -0.00024 -0.00532 -0.00076 -0.00013 -0.00092 110 3PY 0.00000 0.00012 0.00012 -0.00042 0.00001 111 3PZ -0.00022 -0.00036 -0.00003 -0.00001 -0.00082 112 4XX 0.00000 0.00021 0.00051 0.00001 0.00009 113 4YY 0.00000 -0.00003 -0.00012 0.00000 -0.00001 114 4ZZ 0.00000 -0.00004 -0.00014 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00003 0.00000 -0.00002 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00053 -0.00048 -0.00017 0.00010 119 2S 0.00020 -0.00250 -0.00216 -0.00065 0.00063 120 15 H 1S 0.00000 0.00002 0.00004 0.00001 0.00001 121 2S 0.00002 0.00068 0.00146 0.00014 0.00034 122 16 C 1S 0.00000 0.00001 0.00002 0.00000 0.00000 123 2S 0.00000 -0.00013 -0.00060 0.00004 -0.00005 124 2PX 0.00000 -0.00028 -0.00079 -0.00010 -0.00009 125 2PY 0.00000 -0.00006 -0.00006 -0.00001 -0.00004 126 2PZ 0.00000 0.00003 0.00007 -0.00002 -0.00005 127 3S -0.00011 -0.00164 -0.00559 0.00095 -0.00069 128 3PX -0.00002 -0.00044 -0.00128 -0.00015 -0.00014 129 3PY 0.00001 -0.00054 0.00027 -0.00012 -0.00002 130 3PZ -0.00007 0.00018 0.00033 -0.00007 -0.00044 131 4XX 0.00000 0.00000 0.00003 0.00000 0.00001 132 4YY 0.00000 0.00000 -0.00002 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 134 4XY 0.00000 -0.00001 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00003 0.00002 -0.00005 -0.00001 138 2S -0.00002 0.00050 0.00094 -0.00070 -0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00005 0.00033 0.00002 0.00006 141 19 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 142 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 143 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 144 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 145 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 146 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 147 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 148 3PY -0.00028 -0.01633 0.00151 -0.01026 0.00234 149 3PZ -0.00040 0.00063 -0.00269 -0.00331 -0.00324 150 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 151 4YY 0.00002 -0.00058 0.00000 -0.00053 0.00016 152 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 153 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 156 20 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 157 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 158 2PX 0.01644 0.00471 0.00139 0.00125 0.00397 159 2PY 0.00247 0.00325 -0.00022 0.00484 0.00029 160 2PZ 0.00093 0.00457 0.00770 0.00089 -0.00148 161 3S 0.00506 -0.06870 -0.00668 0.00312 -0.01215 162 3PX 0.01788 0.00391 -0.00057 0.00099 0.00299 163 3PY 0.00432 0.00895 -0.00057 0.01227 0.00080 164 3PZ -0.00308 0.01095 0.00931 0.00178 -0.00777 165 4XX 0.00145 0.00215 -0.00106 0.00054 0.00115 166 4YY 0.00029 0.00076 -0.00001 -0.00025 0.00026 167 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 168 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 169 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 170 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 171 21 C 1S 0.00000 0.00005 0.00014 0.00006 0.00000 172 2S -0.00004 -0.00066 -0.00172 -0.00084 0.00052 173 2PX -0.00031 -0.00286 -0.00160 0.00006 -0.00087 174 2PY -0.00019 0.00053 -0.00191 -0.00080 -0.00085 175 2PZ -0.00004 -0.00176 -0.00186 0.00009 0.00002 176 3S -0.00007 0.00153 -0.00475 -0.00240 0.00295 177 3PX -0.00217 -0.00654 0.00005 0.00019 -0.00302 178 3PY -0.00100 0.00090 -0.00245 -0.00035 -0.00065 179 3PZ -0.00004 -0.00231 -0.00241 -0.00042 -0.00001 180 4XX 0.00007 0.00003 0.00037 0.00001 0.00016 181 4YY -0.00003 -0.00022 -0.00045 0.00006 -0.00027 182 4ZZ 0.00001 0.00019 0.00026 -0.00009 0.00013 183 4XY 0.00002 0.00001 -0.00011 -0.00005 -0.00003 184 4XZ 0.00002 -0.00008 0.00001 0.00001 0.00002 185 4YZ -0.00001 0.00001 0.00001 -0.00004 -0.00002 186 22 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 187 2S -0.00002 -0.00008 0.00331 0.00025 -0.00055 188 23 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 189 2S 0.00017 0.00139 0.00097 -0.00027 0.00092 91 92 93 94 95 91 4XX 0.00279 92 4YY -0.00032 0.00119 93 4ZZ -0.00014 -0.00005 0.00147 94 4XY 0.00000 0.00000 0.00000 0.00154 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00146 0.00012 0.00129 0.00086 0.00052 98 2S -0.00269 0.00014 0.00239 0.00017 0.00010 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00006 0.00011 -0.00003 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00003 0.00000 0.00001 109 3PX 0.00015 0.00001 -0.00002 0.00000 0.00001 110 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 3PZ 0.00004 0.00000 -0.00001 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00006 0.00001 0.00002 0.00000 0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 0.00001 -0.00001 -0.00001 128 3PX 0.00002 -0.00002 0.00001 -0.00001 0.00000 129 3PY 0.00001 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 147 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 148 3PY -0.00009 0.00035 0.00001 0.00016 -0.00003 149 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 157 2S 0.00152 -0.00016 -0.00001 0.00097 0.00127 158 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 159 2PY 0.00109 0.00014 0.00010 0.00023 0.00094 160 2PZ 0.00373 -0.00025 -0.00025 0.00101 -0.00018 161 3S 0.00242 -0.00001 -0.00012 0.00120 0.00092 162 3PX -0.00155 -0.00129 0.00280 0.00014 0.00122 163 3PY 0.00168 -0.00053 0.00019 0.00072 0.00067 164 3PZ 0.00590 -0.00084 -0.00159 0.00062 0.00019 165 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 166 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 167 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 168 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 169 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 170 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 0.00001 0.00002 0.00001 173 2PX 0.00006 -0.00002 0.00003 0.00004 0.00005 174 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 175 2PZ 0.00003 -0.00001 0.00002 0.00004 0.00003 176 3S -0.00003 -0.00007 0.00008 0.00007 -0.00003 177 3PX -0.00003 -0.00016 0.00043 0.00009 0.00008 178 3PY -0.00016 0.00003 0.00008 -0.00008 -0.00005 179 3PZ 0.00040 -0.00011 -0.00004 0.00005 -0.00002 180 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00010 0.00001 0.00003 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 96 97 98 99 100 96 4YZ 0.00176 97 10 H 1S 0.00373 0.21633 98 2S 0.00067 0.10365 0.13908 99 11 H 1S 0.00000 -0.00001 -0.00024 0.21686 100 2S 0.00003 -0.00034 0.00005 0.11421 0.16205 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 -0.00018 -0.00012 -0.00240 105 2PX 0.00000 -0.00001 -0.00007 -0.00019 -0.00316 106 2PY 0.00000 0.00000 0.00004 -0.00029 -0.00449 107 2PZ 0.00000 0.00000 0.00025 -0.00008 -0.00121 108 3S 0.00000 -0.00046 -0.00187 -0.00437 -0.01596 109 3PX 0.00000 -0.00025 0.00064 -0.00234 -0.00737 110 3PY 0.00000 -0.00009 0.00010 -0.00114 -0.00496 111 3PZ 0.00000 -0.00032 -0.00029 -0.00094 -0.00275 112 4XX 0.00000 0.00000 -0.00011 -0.00001 -0.00024 113 4YY 0.00000 0.00000 0.00001 0.00005 0.00067 114 4ZZ 0.00000 0.00000 0.00007 -0.00001 -0.00013 115 4XY 0.00000 0.00000 0.00000 0.00003 0.00007 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 117 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 118 14 H 1S 0.00000 0.00000 0.00089 -0.00001 -0.00031 119 2S 0.00000 0.00067 0.00707 -0.00041 -0.00063 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 121 2S 0.00000 0.00001 -0.00034 -0.00018 -0.00059 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00003 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00001 0.00000 0.00003 125 2PY 0.00000 0.00000 -0.00002 0.00000 0.00030 126 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 127 3S 0.00000 0.00002 0.00067 0.00008 0.00141 128 3PX 0.00000 -0.00001 -0.00021 0.00000 0.00013 129 3PY 0.00000 0.00000 -0.00007 0.00025 0.00311 130 3PZ 0.00000 -0.00001 -0.00023 0.00000 0.00010 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 -0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00055 0.00000 -0.00017 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 -0.00011 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 0.00000 0.00000 143 2PX 0.00001 0.00000 0.00007 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00013 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00001 0.00005 0.00000 0.00000 147 3PX 0.00007 0.00002 0.00060 0.00000 -0.00001 148 3PY 0.00008 0.00003 0.00116 0.00000 0.00000 149 3PZ -0.00002 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00015 0.00000 0.00000 157 2S 0.00040 -0.00006 -0.00219 0.00000 0.00009 158 2PX 0.00088 -0.00004 -0.00058 0.00000 0.00003 159 2PY 0.00011 -0.00001 -0.00015 0.00000 0.00008 160 2PZ -0.00003 -0.00014 -0.00327 0.00000 0.00001 161 3S 0.00061 -0.00289 -0.01223 -0.00001 0.00068 162 3PX 0.00055 -0.00009 0.00107 -0.00005 0.00025 163 3PY 0.00037 -0.00014 -0.00039 -0.00001 0.00051 164 3PZ 0.00005 -0.00282 -0.01204 0.00000 0.00013 165 4XX -0.00001 0.00004 0.00008 0.00000 -0.00002 166 4YY 0.00001 0.00000 0.00015 0.00000 -0.00001 167 4ZZ 0.00000 0.00006 0.00042 0.00000 0.00000 168 4XY -0.00002 0.00001 0.00003 0.00000 0.00000 169 4XZ -0.00001 0.00007 0.00010 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00017 0.00000 0.00000 173 2PX 0.00003 0.00000 0.00024 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 175 2PZ 0.00001 0.00000 0.00023 0.00000 0.00000 176 3S 0.00007 0.00012 0.00113 0.00000 -0.00002 177 3PX 0.00004 0.00017 0.00157 0.00000 -0.00004 178 3PY -0.00004 0.00016 0.00097 0.00000 -0.00004 179 3PZ 0.00002 0.00007 0.00058 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00002 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 0.00007 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00033 0.00000 -0.00001 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.11422 0.16206 103 13 C 1S 0.00000 0.00000 2.05115 104 2S 0.00000 0.00007 -0.01174 0.30652 105 2PX 0.00000 0.00003 0.00000 0.00000 0.39666 106 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 3S 0.00008 0.00141 -0.03505 0.23273 0.00000 109 3PX 0.00000 0.00013 0.00000 0.00000 0.10699 110 3PY 0.00025 0.00311 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00132 -0.00179 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00379 0.00000 114 4ZZ 0.00000 0.00000 -0.00138 -0.00076 0.00000 115 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00159 0.02648 0.00050 119 2S 0.00000 -0.00017 -0.00053 0.00943 0.00042 120 15 H 1S 0.00000 0.00000 -0.00153 0.02607 0.07267 121 2S 0.00000 -0.00011 -0.00059 0.00979 0.04902 122 16 C 1S 0.00000 0.00017 0.00000 -0.00015 0.00000 123 2S -0.00012 -0.00240 -0.00015 0.00397 0.00000 124 2PX -0.00019 -0.00316 0.00000 0.00000 0.00038 125 2PY -0.00029 -0.00449 -0.00115 0.02418 0.00000 126 2PZ -0.00008 -0.00120 0.00000 0.00000 0.00000 127 3S -0.00437 -0.01596 0.00035 0.00318 0.00000 128 3PX -0.00234 -0.00737 0.00000 0.00000 -0.00172 129 3PY -0.00115 -0.00496 -0.00135 0.01981 0.00000 130 3PZ -0.00094 -0.00275 0.00000 0.00000 0.00000 131 4XX -0.00001 -0.00024 0.00000 -0.00025 0.00000 132 4YY 0.00005 0.00067 -0.00012 0.00268 0.00000 133 4ZZ -0.00001 -0.00013 0.00000 -0.00024 0.00000 134 4XY 0.00003 0.00007 0.00000 0.00000 0.00116 135 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00031 0.00000 -0.00012 0.00000 138 2S -0.00041 -0.00063 0.00011 -0.00196 -0.00005 139 18 H 1S 0.00000 -0.00013 0.00000 -0.00013 -0.00013 140 2S -0.00018 -0.00059 0.00015 -0.00246 -0.00141 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00009 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S -0.00001 0.00068 0.00000 0.00000 0.00000 147 3PX -0.00005 0.00025 0.00000 0.00000 0.00000 148 3PY -0.00001 0.00051 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00001 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00002 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38323 107 2PZ 0.00000 0.39949 108 3S 0.00000 0.00000 0.32377 109 3PX 0.00000 0.00000 0.00000 0.09297 110 3PY 0.09883 0.00000 0.00000 0.00000 0.08647 111 3PZ 0.00000 0.10111 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00041 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00329 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00035 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01126 0.08406 0.03103 0.00035 0.00736 119 2S 0.00732 0.05744 0.00189 0.00051 0.00720 120 15 H 1S 0.00939 0.01242 0.03098 0.05086 0.00702 121 2S 0.00578 0.00830 0.00322 0.05233 0.00598 122 16 C 1S -0.00115 0.00000 0.00035 0.00000 -0.00135 123 2S 0.02418 0.00000 0.00318 0.00000 0.01981 124 2PX 0.00000 0.00000 0.00000 -0.00172 0.00000 125 2PY 0.07982 0.00000 0.02779 0.00000 0.03352 126 2PZ 0.00000 0.00030 0.00000 0.00000 0.00000 127 3S 0.02779 0.00000 -0.00832 0.00000 0.01463 128 3PX 0.00000 0.00000 0.00000 -0.00511 0.00000 129 3PY 0.03352 0.00000 0.01462 0.00000 0.01389 130 3PZ 0.00000 -0.00105 0.00000 0.00000 0.00000 131 4XX -0.00065 0.00000 -0.00141 0.00000 -0.00148 132 4YY 0.00261 0.00000 0.00399 0.00000 0.00187 133 4ZZ -0.00066 0.00000 -0.00076 0.00000 -0.00133 134 4XY 0.00000 0.00000 0.00000 0.00080 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00118 0.00000 0.00000 0.00000 137 17 H 1S -0.00035 -0.00014 -0.00157 -0.00001 -0.00259 138 2S -0.00512 -0.00187 -0.00362 -0.00008 -0.00800 139 18 H 1S -0.00032 -0.00003 -0.00221 -0.00151 -0.00178 140 2S -0.00469 -0.00047 -0.01003 -0.00401 -0.00596 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00001 0.00001 147 3PX 0.00000 0.00000 0.00010 0.00003 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00004 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00007 0.00023 0.00002 162 3PX 0.00000 0.00000 0.00023 0.00022 0.00005 163 3PY 0.00000 0.00000 -0.00003 -0.00004 0.00001 164 3PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 165 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00003 -0.00002 0.00001 177 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 111 112 113 114 115 111 3PZ 0.08271 112 4XX 0.00000 0.00153 113 4YY 0.00000 -0.00013 0.00127 114 4ZZ 0.00000 -0.00019 -0.00011 0.00155 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00088 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.05358 -0.00096 -0.00082 0.00563 0.00000 119 2S 0.05451 -0.00314 -0.00129 0.00598 0.00000 120 15 H 1S 0.00700 0.00412 -0.00084 -0.00079 0.00152 121 2S 0.00683 0.00486 -0.00159 -0.00211 0.00034 122 16 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 123 2S 0.00000 -0.00025 0.00268 -0.00024 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00116 125 2PY 0.00000 -0.00065 0.00261 -0.00066 0.00000 126 2PZ -0.00105 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00141 0.00399 -0.00076 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00080 129 3PY 0.00000 -0.00148 0.00187 -0.00133 0.00000 130 3PZ -0.00253 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00073 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00140 0.00000 0.00002 0.00000 0.00000 138 2S -0.00435 0.00026 -0.00016 -0.00008 0.00000 139 18 H 1S -0.00010 0.00000 0.00003 0.00000 0.00006 140 2S -0.00085 -0.00005 -0.00006 0.00020 0.00028 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 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 -0.00002 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00075 117 4YZ 0.00000 0.00093 118 14 H 1S 0.00005 0.00191 0.21600 119 2S 0.00000 0.00043 0.11847 0.17432 120 15 H 1S 0.00158 0.00022 -0.00049 -0.00854 0.21404 121 2S 0.00035 0.00006 -0.00773 -0.02591 0.11478 122 16 C 1S 0.00000 0.00000 0.00000 0.00011 0.00000 123 2S 0.00000 0.00000 -0.00012 -0.00196 -0.00013 124 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00013 125 2PY 0.00000 0.00000 -0.00035 -0.00512 -0.00032 126 2PZ 0.00000 0.00118 -0.00014 -0.00186 -0.00003 127 3S 0.00000 0.00000 -0.00157 -0.00363 -0.00221 128 3PX 0.00000 0.00000 -0.00001 -0.00009 -0.00151 129 3PY 0.00000 0.00000 -0.00259 -0.00800 -0.00178 130 3PZ 0.00000 0.00073 -0.00140 -0.00434 -0.00010 131 4XX 0.00000 0.00000 0.00000 0.00026 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00006 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00016 0.00007 0.00033 0.00001 137 17 H 1S 0.00000 0.00007 -0.00004 -0.00180 0.00000 138 2S 0.00000 0.00033 -0.00180 -0.00861 0.00044 139 18 H 1S 0.00000 0.00001 0.00000 0.00044 -0.00006 140 2S -0.00001 0.00006 0.00038 0.00408 -0.00199 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00004 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00020 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.16534 122 16 C 1S 0.00015 2.05115 123 2S -0.00246 -0.01174 0.30652 124 2PX -0.00140 0.00000 0.00000 0.39666 125 2PY -0.00469 0.00000 0.00000 0.00000 0.38323 126 2PZ -0.00047 0.00000 0.00000 0.00000 0.00000 127 3S -0.01002 -0.03505 0.23272 0.00000 0.00000 128 3PX -0.00401 0.00000 0.00000 0.10699 0.00000 129 3PY -0.00596 0.00000 0.00000 0.00000 0.09883 130 3PZ -0.00085 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00005 -0.00132 -0.00179 0.00000 0.00000 132 4YY -0.00006 -0.00122 -0.00379 0.00000 0.00000 133 4ZZ 0.00020 -0.00138 -0.00076 0.00000 0.00000 134 4XY 0.00028 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00159 0.02648 0.00050 0.01124 138 2S 0.00408 -0.00053 0.00943 0.00042 0.00731 139 18 H 1S -0.00199 -0.00153 0.02607 0.07270 0.00938 140 2S -0.00698 -0.00059 0.00979 0.04903 0.00577 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00001 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.39948 127 3S 0.00000 0.32369 128 3PX 0.00000 0.00000 0.09297 129 3PY 0.00000 0.00000 0.00000 0.08647 130 3PZ 0.10111 0.00000 0.00000 0.00000 0.08271 131 4XX 0.00000 -0.00040 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00329 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00035 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 H 1S 0.08408 0.03103 0.00035 0.00735 0.05359 138 2S 0.05745 0.00190 0.00052 0.00719 0.05452 139 18 H 1S 0.01240 0.03099 0.05087 0.00702 0.00699 140 2S 0.00829 0.00324 0.05234 0.00597 0.00682 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00007 0.00023 0.00002 0.00000 147 3PX 0.00000 0.00023 0.00022 0.00005 0.00005 148 3PY 0.00000 -0.00003 -0.00004 0.00001 0.00000 149 3PZ 0.00000 -0.00003 -0.00003 0.00000 0.00010 150 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00001 0.00001 0.00000 162 3PX 0.00000 0.00010 0.00003 0.00002 0.00001 163 3PY 0.00000 0.00001 0.00004 0.00001 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00003 -0.00002 0.00001 0.00000 177 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -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 -0.00002 -0.00001 0.00000 -0.00002 131 132 133 134 135 131 4XX 0.00153 132 4YY -0.00013 0.00127 133 4ZZ -0.00019 -0.00011 0.00155 134 4XY 0.00000 0.00000 0.00000 0.00088 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00096 -0.00082 0.00563 0.00000 0.00005 138 2S -0.00314 -0.00129 0.00598 0.00000 0.00000 139 18 H 1S 0.00413 -0.00084 -0.00079 0.00152 0.00158 140 2S 0.00486 -0.00160 -0.00211 0.00034 0.00035 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00093 137 17 H 1S 0.00190 0.21600 138 2S 0.00043 0.11848 0.17433 139 18 H 1S 0.00022 -0.00049 -0.00854 0.21404 140 2S 0.00006 -0.00773 -0.02592 0.11478 0.16535 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00004 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00020 0.00000 -0.00003 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07617 142 2S -0.04172 0.50327 143 2PX 0.00000 0.00000 0.62839 144 2PY 0.00000 0.00000 0.00000 0.65655 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.73525 146 3S -0.04186 0.45924 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.19522 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21215 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24565 150 4XX -0.00052 -0.00122 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00451 0.00000 0.00000 0.00000 152 4ZZ -0.00044 -0.00397 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00033 0.00000 -0.00094 0.00000 162 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 163 3PY 0.00002 -0.00053 0.00000 -0.00573 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00004 -0.00016 -0.00003 172 2S 0.00000 -0.00007 0.00254 0.01085 0.00184 173 2PX -0.00012 0.00246 0.00036 0.01170 0.00192 174 2PY -0.00034 0.00699 0.01027 0.02138 0.00840 175 2PZ -0.00008 0.00175 0.00200 0.00885 -0.00024 176 3S 0.00102 -0.01559 0.00190 0.00984 0.00082 177 3PX 0.00012 -0.00146 -0.00010 0.00496 0.00220 178 3PY -0.00015 0.00074 0.00508 0.00112 0.00454 179 3PZ 0.00009 -0.00096 0.00244 0.00385 0.00257 180 4XX 0.00001 -0.00023 -0.00007 0.00018 0.00035 181 4YY -0.00006 0.00172 0.00142 -0.00034 0.00122 182 4ZZ 0.00001 -0.00019 0.00019 -0.00002 0.00007 183 4XY -0.00004 0.00096 -0.00010 0.00230 0.00125 184 4XZ -0.00001 0.00020 0.00002 0.00089 -0.00001 185 4YZ -0.00003 0.00081 0.00123 0.00187 -0.00005 186 22 H 1S 0.00000 -0.00005 -0.00021 -0.00004 0.00002 187 2S 0.00005 -0.00099 -0.00515 -0.00128 0.00057 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00024 189 2S 0.00004 -0.00057 0.00078 -0.00108 -0.00659 146 147 148 149 150 146 3S 0.77282 147 3PX 0.00000 0.25208 148 3PY 0.00000 0.00000 0.27435 149 3PZ 0.00000 0.00000 0.00000 0.33502 150 4XX -0.00257 0.00000 0.00000 0.00000 0.00095 151 4YY -0.01264 0.00000 0.00000 0.00000 -0.00008 152 4ZZ -0.00592 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 157 2S 0.00033 0.00000 -0.00053 0.00000 0.00000 158 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 159 2PY -0.00094 0.00000 -0.00573 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 161 3S 0.00578 0.00000 -0.00440 0.00000 -0.00001 162 3PX 0.00000 -0.00041 0.00000 0.00000 0.00000 163 3PY -0.00440 0.00000 -0.02410 0.00000 -0.00008 164 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 165 4XX -0.00001 0.00000 -0.00008 0.00000 0.00000 166 4YY -0.00025 0.00000 0.00004 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00005 0.00000 0.00000 168 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00034 -0.00271 -0.00022 0.00000 172 2S -0.01345 0.00354 0.02748 0.00227 -0.00006 173 2PX 0.00338 -0.00327 0.01709 0.00126 -0.00015 174 2PY 0.00720 0.01070 0.02006 0.00994 -0.00029 175 2PZ 0.00230 0.00134 0.01294 -0.00433 0.00001 176 3S -0.05962 0.00217 0.02269 -0.00084 0.00026 177 3PX -0.00402 0.00069 0.00791 0.00347 -0.00037 178 3PY -0.00241 0.00650 0.00003 0.00654 -0.00011 179 3PZ -0.00394 0.00387 0.00607 0.00787 -0.00012 180 4XX -0.00136 -0.00115 0.00060 0.00139 0.00003 181 4YY 0.00569 0.00193 -0.00061 0.00188 -0.00011 182 4ZZ -0.00143 0.00105 -0.00002 -0.00114 -0.00002 183 4XY 0.00082 0.00032 0.00107 0.00089 0.00000 184 4XZ 0.00011 -0.00004 0.00063 0.00015 0.00000 185 4YZ 0.00066 0.00088 0.00087 0.00074 -0.00004 186 22 H 1S -0.00172 -0.00479 -0.00061 0.00046 0.00010 187 2S -0.00258 -0.02013 -0.00400 0.00268 0.00073 188 23 H 1S -0.00168 0.00059 -0.00057 -0.00580 -0.00001 189 2S -0.00387 0.00383 -0.00368 -0.02609 -0.00022 151 152 153 154 155 151 4YY 0.00288 152 4ZZ -0.00005 0.00071 153 4XY 0.00000 0.00000 0.00152 154 4XZ 0.00000 0.00000 0.00000 0.00049 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00025 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00250 -0.00009 0.00079 0.00012 0.00070 173 2PX 0.00198 -0.00002 -0.00002 -0.00001 0.00049 174 2PY 0.00176 -0.00018 0.00047 0.00012 0.00060 175 2PZ 0.00148 -0.00005 0.00039 0.00003 0.00005 176 3S 0.00288 0.00022 0.00029 0.00002 0.00024 177 3PX 0.00097 -0.00001 0.00012 0.00005 0.00011 178 3PY 0.00036 0.00006 0.00005 -0.00001 0.00005 179 3PZ 0.00079 -0.00016 0.00012 0.00006 0.00024 180 4XX 0.00002 -0.00003 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00009 -0.00004 0.00008 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00015 -0.00004 -0.00001 0.00000 0.00010 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00014 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00033 -0.00020 -0.00008 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00021 0.00070 0.00002 0.00005 -0.00013 156 157 158 159 160 156 20 O 1S 2.07617 157 2S -0.04172 0.50326 158 2PX 0.00000 0.00000 0.62835 159 2PY 0.00000 0.00000 0.00000 0.65648 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.73535 161 3S -0.04186 0.45924 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.19521 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21213 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24571 165 4XX -0.00052 -0.00122 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00451 0.00000 0.00000 0.00000 167 4ZZ -0.00044 -0.00397 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00004 -0.00016 -0.00003 172 2S 0.00000 -0.00007 0.00254 0.01085 0.00184 173 2PX -0.00012 0.00246 0.00036 0.01171 0.00192 174 2PY -0.00034 0.00699 0.01028 0.02141 0.00839 175 2PZ -0.00008 0.00174 0.00200 0.00884 -0.00024 176 3S 0.00102 -0.01559 0.00190 0.00984 0.00082 177 3PX 0.00012 -0.00146 -0.00010 0.00497 0.00220 178 3PY -0.00015 0.00074 0.00508 0.00112 0.00453 179 3PZ 0.00009 -0.00096 0.00243 0.00384 0.00258 180 4XX 0.00001 -0.00023 -0.00007 0.00018 0.00035 181 4YY -0.00006 0.00173 0.00142 -0.00034 0.00122 182 4ZZ 0.00001 -0.00019 0.00019 -0.00002 0.00007 183 4XY -0.00004 0.00096 -0.00010 0.00231 0.00125 184 4XZ -0.00001 0.00020 0.00002 0.00089 -0.00001 185 4YZ -0.00003 0.00081 0.00123 0.00187 -0.00005 186 22 H 1S 0.00000 -0.00005 -0.00021 -0.00004 0.00002 187 2S 0.00005 -0.00099 -0.00515 -0.00128 0.00057 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00024 189 2S 0.00004 -0.00057 0.00078 -0.00109 -0.00659 161 162 163 164 165 161 3S 0.77282 162 3PX 0.00000 0.25206 163 3PY 0.00000 0.00000 0.27432 164 3PZ 0.00000 0.00000 0.00000 0.33513 165 4XX -0.00257 0.00000 0.00000 0.00000 0.00095 166 4YY -0.01264 0.00000 0.00000 0.00000 -0.00008 167 4ZZ -0.00592 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00034 -0.00271 -0.00022 0.00000 172 2S -0.01345 0.00354 0.02749 0.00226 -0.00006 173 2PX 0.00338 -0.00327 0.01709 0.00126 -0.00015 174 2PY 0.00720 0.01070 0.02010 0.00993 -0.00029 175 2PZ 0.00229 0.00134 0.01292 -0.00433 0.00001 176 3S -0.05962 0.00217 0.02270 -0.00084 0.00026 177 3PX -0.00403 0.00069 0.00792 0.00347 -0.00037 178 3PY -0.00241 0.00650 0.00003 0.00654 -0.00012 179 3PZ -0.00393 0.00386 0.00607 0.00789 -0.00012 180 4XX -0.00136 -0.00115 0.00060 0.00139 0.00003 181 4YY 0.00569 0.00193 -0.00061 0.00188 -0.00011 182 4ZZ -0.00142 0.00105 -0.00002 -0.00113 -0.00002 183 4XY 0.00082 0.00032 0.00107 0.00089 0.00000 184 4XZ 0.00011 -0.00004 0.00063 0.00015 0.00000 185 4YZ 0.00066 0.00087 0.00087 0.00074 -0.00004 186 22 H 1S -0.00172 -0.00479 -0.00061 0.00046 0.00010 187 2S -0.00259 -0.02012 -0.00399 0.00267 0.00073 188 23 H 1S -0.00168 0.00059 -0.00057 -0.00580 -0.00001 189 2S -0.00386 0.00383 -0.00369 -0.02609 -0.00022 166 167 168 169 170 166 4YY 0.00288 167 4ZZ -0.00005 0.00071 168 4XY 0.00000 0.00000 0.00152 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00250 -0.00009 0.00079 0.00012 0.00069 173 2PX 0.00198 -0.00002 -0.00002 -0.00001 0.00048 174 2PY 0.00177 -0.00018 0.00047 0.00012 0.00060 175 2PZ 0.00148 -0.00005 0.00039 0.00004 0.00006 176 3S 0.00288 0.00022 0.00029 0.00002 0.00024 177 3PX 0.00097 -0.00001 0.00012 0.00005 0.00011 178 3PY 0.00036 0.00006 0.00005 -0.00001 0.00005 179 3PZ 0.00079 -0.00016 0.00012 0.00006 0.00024 180 4XX 0.00002 -0.00003 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00010 -0.00004 0.00008 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00015 -0.00004 -0.00001 0.00000 0.00010 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00014 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00033 -0.00020 -0.00008 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00021 0.00070 0.00002 0.00005 -0.00013 171 172 173 174 175 171 21 C 1S 2.05023 172 2S -0.01456 0.34655 173 2PX 0.00000 0.00000 0.41476 174 2PY 0.00000 0.00000 0.00000 0.28590 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42967 176 3S -0.02843 0.21697 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08338 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08295 180 4XX -0.00139 0.00003 0.00000 0.00000 0.00000 181 4YY -0.00101 -0.00785 0.00000 0.00000 0.00000 182 4ZZ -0.00143 0.00061 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 -0.00192 0.03397 0.09116 0.00000 0.01046 187 2S -0.00110 0.01641 0.05371 0.00000 0.00747 188 23 H 1S -0.00195 0.03445 0.00297 0.00000 0.09813 189 2S -0.00106 0.01662 0.00228 0.00000 0.05797 176 177 178 179 180 176 3S 0.24011 177 3PX 0.00000 0.06033 178 3PY 0.00000 0.00000 0.02914 179 3PZ 0.00000 0.00000 0.00000 0.06328 180 4XX 0.00090 0.00000 0.00000 0.00000 0.00296 181 4YY -0.00824 0.00000 0.00000 0.00000 -0.00033 182 4ZZ 0.00276 0.00000 0.00000 0.00000 -0.00051 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 0.03990 0.04340 0.00000 0.00196 0.00767 187 2S 0.01834 0.03339 0.00000 0.00095 0.00815 188 23 H 1S 0.04421 0.00015 0.00000 0.04336 -0.00144 189 2S 0.02768 0.00013 0.00000 0.02907 -0.00511 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00044 0.00318 183 4XY 0.00000 0.00000 0.00247 184 4XZ 0.00000 0.00000 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00240 186 22 H 1S -0.00136 -0.00150 0.00000 0.00161 0.00000 187 2S -0.00235 -0.00497 0.00000 0.00032 0.00000 188 23 H 1S -0.00143 0.00892 0.00000 0.00031 0.00000 189 2S -0.00293 0.00919 0.00000 0.00002 0.00000 186 187 188 189 186 22 H 1S 0.22324 187 2S 0.11442 0.16797 188 23 H 1S -0.00058 -0.01052 0.22308 189 2S -0.01033 -0.03824 0.11456 0.17392 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70498 3 2PX 0.62052 4 2PY 0.74795 5 2PZ 0.71277 6 3S 0.50198 7 3PX 0.40154 8 3PY 0.19985 9 3PZ 0.21554 10 4XX -0.01877 11 4YY 0.00145 12 4ZZ 0.00194 13 4XY 0.00682 14 4XZ 0.00540 15 4YZ 0.01181 16 2 C 1S 1.99276 17 2S 0.70021 18 2PX 0.62541 19 2PY 0.72147 20 2PZ 0.68656 21 3S 0.59457 22 3PX 0.30071 23 3PY 0.25804 24 3PZ 0.26730 25 4XX -0.01312 26 4YY 0.01112 27 4ZZ -0.00681 28 4XY 0.00435 29 4XZ 0.00835 30 4YZ 0.00663 31 3 C 1S 1.99276 32 2S 0.70020 33 2PX 0.62542 34 2PY 0.72148 35 2PZ 0.68652 36 3S 0.59463 37 3PX 0.30059 38 3PY 0.25810 39 3PZ 0.26725 40 4XX -0.01311 41 4YY 0.01113 42 4ZZ -0.00681 43 4XY 0.00435 44 4XZ 0.00835 45 4YZ 0.00663 46 4 C 1S 1.99202 47 2S 0.70497 48 2PX 0.62054 49 2PY 0.74794 50 2PZ 0.71275 51 3S 0.50202 52 3PX 0.40158 53 3PY 0.19983 54 3PZ 0.21554 55 4XX -0.01877 56 4YY 0.00145 57 4ZZ 0.00195 58 4XY 0.00681 59 4XZ 0.00540 60 4YZ 0.01181 61 5 H 1S 0.53330 62 2S 0.34519 63 6 H 1S 0.53330 64 2S 0.34519 65 7 C 1S 1.99235 66 2S 0.70389 67 2PX 0.59064 68 2PY 0.75214 69 2PZ 0.65203 70 3S 0.49969 71 3PX 0.22991 72 3PY 0.17291 73 3PZ 0.28468 74 4XX -0.00429 75 4YY 0.00768 76 4ZZ -0.00640 77 4XY 0.01189 78 4XZ 0.01191 79 4YZ 0.01306 80 8 H 1S 0.53159 81 2S 0.30280 82 9 C 1S 1.99235 83 2S 0.70387 84 2PX 0.59063 85 2PY 0.75213 86 2PZ 0.65206 87 3S 0.49979 88 3PX 0.22992 89 3PY 0.17301 90 3PZ 0.28460 91 4XX -0.00429 92 4YY 0.00768 93 4ZZ -0.00638 94 4XY 0.01188 95 4XZ 0.01191 96 4YZ 0.01306 97 10 H 1S 0.53161 98 2S 0.30282 99 11 H 1S 0.53324 100 2S 0.33863 101 12 H 1S 0.53324 102 2S 0.33865 103 13 C 1S 1.99221 104 2S 0.68115 105 2PX 0.70430 106 2PY 0.68831 107 2PZ 0.70885 108 3S 0.58525 109 3PX 0.30524 110 3PY 0.26734 111 3PZ 0.31050 112 4XX 0.00285 113 4YY -0.00231 114 4ZZ 0.00533 115 4XY 0.00729 116 4XZ 0.00598 117 4YZ 0.00733 118 14 H 1S 0.53124 119 2S 0.34273 120 15 H 1S 0.52576 121 2S 0.32935 122 16 C 1S 1.99221 123 2S 0.68115 124 2PX 0.70430 125 2PY 0.68831 126 2PZ 0.70885 127 3S 0.58527 128 3PX 0.30530 129 3PY 0.26731 130 3PZ 0.31050 131 4XX 0.00286 132 4YY -0.00231 133 4ZZ 0.00533 134 4XY 0.00729 135 4XZ 0.00598 136 4YZ 0.00733 137 17 H 1S 0.53124 138 2S 0.34273 139 18 H 1S 0.52576 140 2S 0.32935 141 19 O 1S 1.99239 142 2S 0.89949 143 2PX 0.91393 144 2PY 0.95088 145 2PZ 1.03248 146 3S 1.02313 147 3PX 0.50565 148 3PY 0.56739 149 3PZ 0.59984 150 4XX 0.00218 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91388 159 2PY 0.95080 160 2PZ 1.03260 161 3S 1.02314 162 3PX 0.50562 163 3PY 0.56735 164 3PZ 0.59996 165 4XX 0.00219 166 4YY -0.00149 167 4ZZ -0.00787 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70985 174 2PY 0.51691 175 2PZ 0.73147 176 3S 0.46944 177 3PX 0.23157 178 3PY 0.10868 179 3PZ 0.24864 180 4XX 0.01213 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31088 188 23 H 1S 0.53879 189 2S 0.31008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882475 0.528082 -0.040465 0.551348 0.368951 -0.050667 2 C 0.528082 5.034153 -0.023551 -0.040484 -0.050522 0.005937 3 C -0.040465 -0.023551 5.034184 0.527965 0.005937 -0.050516 4 C 0.551348 -0.040484 0.527965 4.882757 -0.050677 0.368950 5 H 0.368951 -0.050522 0.005937 -0.050677 0.612721 -0.007234 6 H -0.050667 0.005937 -0.050516 0.368950 -0.007234 0.612707 7 C -0.021668 0.159006 -0.012660 -0.036104 0.000659 0.000524 8 H 0.000164 -0.034813 0.002269 0.001386 -0.000176 0.000013 9 C -0.036049 -0.012627 0.159136 -0.021734 0.000524 0.000656 10 H 0.001386 0.002268 -0.034850 0.000174 0.000013 -0.000176 11 H 0.006846 0.000279 0.361983 -0.036892 -0.000140 -0.007364 12 H -0.036894 0.361982 0.000278 0.006847 -0.007365 -0.000140 13 C -0.029299 -0.038513 0.365872 -0.024934 -0.000132 0.005176 14 H 0.000771 0.002021 -0.039162 0.004050 0.000015 -0.000175 15 H 0.002366 0.002071 -0.033018 -0.006290 0.000005 -0.000024 16 C -0.024941 0.365935 -0.038494 -0.029309 0.005177 -0.000131 17 H 0.004048 -0.039162 0.002018 0.000771 -0.000175 0.000015 18 H -0.006289 -0.033036 0.002074 0.002366 -0.000024 0.000005 19 O 0.003098 -0.032948 -0.000168 0.002960 0.000093 -0.000046 20 O 0.002948 -0.000165 -0.032978 0.003099 -0.000046 0.000096 21 C -0.000115 0.000363 0.000363 -0.000111 -0.000236 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000763 0.001403 0.001405 -0.000769 0.001129 0.001128 7 8 9 10 11 12 1 C -0.021668 0.000164 -0.036049 0.001386 0.006846 -0.036894 2 C 0.159006 -0.034813 -0.012627 0.002268 0.000279 0.361982 3 C -0.012660 0.002269 0.159136 -0.034850 0.361983 0.000278 4 C -0.036104 0.001386 -0.021734 0.000174 -0.036892 0.006847 5 H 0.000659 -0.000176 0.000524 0.000013 -0.000140 -0.007365 6 H 0.000524 0.000013 0.000656 -0.000176 -0.007364 -0.000140 7 C 4.931928 0.367997 0.471508 -0.040669 0.001640 -0.014477 8 H 0.367997 0.562606 -0.040676 -0.001619 -0.000062 -0.000543 9 C 0.471508 -0.040676 4.932092 0.367977 -0.014498 0.001636 10 H -0.040669 -0.001619 0.367977 0.562702 -0.000547 -0.000062 11 H 0.001640 -0.000062 -0.014498 -0.000547 0.607333 -0.000004 12 H -0.014477 -0.000543 0.001636 -0.000062 -0.000004 0.607348 13 C -0.012986 0.000143 -0.025185 -0.002550 -0.051164 0.005493 14 H 0.000641 -0.000586 -0.006428 0.008630 -0.001364 -0.000179 15 H 0.000493 0.000025 0.002912 -0.000343 -0.000898 -0.000119 16 C -0.025104 -0.002552 -0.012979 0.000141 0.005493 -0.051175 17 H -0.006432 0.008631 0.000640 -0.000586 -0.000179 -0.001366 18 H 0.002908 -0.000344 0.000494 0.000025 -0.000119 -0.000897 19 O 0.226619 -0.034805 -0.036315 0.002058 -0.000020 0.001668 20 O -0.036307 0.002058 0.226592 -0.034814 0.001669 -0.000020 21 C -0.053324 0.005553 -0.053353 0.005552 -0.000118 -0.000118 22 H 0.004154 0.000065 0.004164 0.000066 0.000001 0.000001 23 H 0.003752 -0.000344 0.003744 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029299 0.000771 0.002366 -0.024941 0.004048 -0.006289 2 C -0.038513 0.002021 0.002071 0.365935 -0.039162 -0.033036 3 C 0.365872 -0.039162 -0.033018 -0.038494 0.002018 0.002074 4 C -0.024934 0.004050 -0.006290 -0.029309 0.000771 0.002366 5 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.012986 0.000641 0.000493 -0.025104 -0.006432 0.002908 8 H 0.000143 -0.000586 0.000025 -0.002552 0.008631 -0.000344 9 C -0.025185 -0.006428 0.002912 -0.012979 0.000640 0.000494 10 H -0.002550 0.008630 -0.000343 0.000141 -0.000586 0.000025 11 H -0.051164 -0.001364 -0.000898 0.005493 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051175 -0.001366 -0.000897 13 C 5.086130 0.359013 0.363278 0.334346 -0.030678 -0.035443 14 H 0.359013 0.627267 -0.042680 -0.030679 -0.012257 0.004905 15 H 0.363278 -0.042680 0.608927 -0.035431 0.004905 -0.011027 16 C 0.334346 -0.030679 -0.035431 5.086015 0.359020 0.363289 17 H -0.030678 -0.012257 0.004905 0.359020 0.627278 -0.042686 18 H -0.035443 0.004905 -0.011027 0.363289 -0.042686 0.608949 19 O 0.000257 -0.000005 -0.000001 0.000864 0.000187 -0.000042 20 O 0.000867 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003098 0.002948 -0.000115 0.000462 -0.000763 2 C -0.032948 -0.000165 0.000363 -0.000134 0.001403 3 C -0.000168 -0.032978 0.000363 -0.000134 0.001405 4 C 0.002960 0.003099 -0.000111 0.000462 -0.000769 5 H 0.000093 -0.000046 -0.000236 -0.000005 0.001129 6 H -0.000046 0.000096 -0.000235 -0.000005 0.001128 7 C 0.226619 -0.036307 -0.053324 0.004154 0.003752 8 H -0.034805 0.002058 0.005553 0.000065 -0.000344 9 C -0.036315 0.226592 -0.053353 0.004164 0.003744 10 H 0.002058 -0.034814 0.005552 0.000066 -0.000345 11 H -0.000020 0.001669 -0.000118 0.000001 -0.000006 12 H 0.001668 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000867 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000864 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234543 -0.040877 0.250620 -0.037530 -0.044666 20 O -0.040877 8.234632 0.250659 -0.037541 -0.044663 21 C 0.250620 0.250659 4.669270 0.355670 0.361525 22 H -0.037530 -0.037541 0.355670 0.620051 -0.059679 23 H -0.044666 -0.044663 0.361525 -0.059679 0.626110 Mulliken charges: 1 1 C -0.105793 2 C -0.157545 3 C -0.157488 4 C -0.105832 5 H 0.121507 6 H 0.121506 7 C 0.087902 8 H 0.165607 9 C 0.087769 10 H 0.165570 11 H 0.128130 12 H 0.128110 13 C -0.269624 14 H 0.126029 15 H 0.144888 16 C -0.269672 17 H 0.126027 18 H 0.144890 19 O -0.495544 20 O -0.495605 21 C 0.208121 22 H 0.149921 23 H 0.151125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015714 2 C -0.029435 3 C -0.029357 4 C 0.015674 7 C 0.253510 9 C 0.253339 13 C 0.001293 16 C 0.001245 19 O -0.495544 20 O -0.495605 21 C 0.509167 APT charges: 1 1 C -0.497370 2 C -0.482146 3 C -0.482174 4 C -0.497478 5 H 0.489245 6 H 0.489223 7 C -0.353541 8 H 0.483175 9 C -0.353961 10 H 0.483272 11 H 0.466534 12 H 0.466516 13 C -0.945878 14 H 0.407765 15 H 0.558153 16 C -0.945907 17 H 0.407724 18 H 0.558173 19 O -0.332953 20 O -0.333038 21 C -0.524154 22 H 0.634431 23 H 0.304391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008125 2 C -0.015630 3 C -0.015640 4 C -0.008255 7 C 0.129634 9 C 0.129311 13 C 0.020039 16 C 0.019990 19 O -0.332953 20 O -0.333038 21 C 0.414667 Electronic spatial extent (au): = 1410.8987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4383 Y= -0.0002 Z= -0.6642 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6262 YY= -66.2819 ZZ= -62.7802 XY= 0.0012 XZ= -3.8747 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0635 YY= -1.7191 ZZ= 1.7826 XY= 0.0012 XZ= -3.8747 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3706 YYY= 0.0009 ZZZ= -3.1500 XYY= 4.3881 XXY= -0.0025 XXZ= 2.3035 XZZ= -9.7997 YZZ= -0.0024 YYZ= -2.9594 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6773 YYYY= -455.1769 ZZZZ= -374.2234 XXXY= 0.0117 XXXZ= -9.5960 YYYX= -0.0011 YYYZ= 0.0014 ZZZX= -10.5864 ZZZY= 0.0005 XXYY= -266.3758 XXZZ= -239.5916 YYZZ= -133.3038 XXYZ= -0.0022 YYXZ= -2.6228 ZZXY= -0.0014 N-N= 6.586022694379D+02 E-N=-2.482273535211D+03 KE= 4.957891716285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163922 29.027137 2 O -19.163888 29.027142 3 O -10.286457 15.889739 4 O -10.242678 15.882573 5 O -10.242143 15.893707 6 O -10.187143 15.884688 7 O -10.187121 15.886300 8 O -10.186836 15.885233 9 O -10.186671 15.891348 10 O -10.168970 15.876890 11 O -10.168462 15.886272 12 O -1.082301 2.281190 13 O -0.993387 2.765552 14 O -0.837186 1.387768 15 O -0.757763 1.701599 16 O -0.738131 1.479148 17 O -0.733942 1.508621 18 O -0.638593 1.878889 19 O -0.608261 1.657745 20 O -0.605053 1.474930 21 O -0.588938 1.404262 22 O -0.528069 1.220385 23 O -0.500995 1.094756 24 O -0.491875 1.131511 25 O -0.473673 1.379804 26 O -0.455845 1.073758 27 O -0.443114 1.579184 28 O -0.425364 1.499210 29 O -0.410453 1.463151 30 O -0.399146 1.225080 31 O -0.392706 1.412436 32 O -0.383718 1.619376 33 O -0.360432 1.478429 34 O -0.355799 1.406855 35 O -0.342297 2.174984 36 O -0.331814 1.831966 37 O -0.323121 1.599934 38 O -0.319424 1.390285 39 O -0.273374 1.543059 40 O -0.198841 1.476990 41 O -0.186856 1.722698 42 V 0.005908 1.530566 43 V 0.019104 1.559313 44 V 0.078059 0.905461 45 V 0.101098 1.301709 46 V 0.106975 1.765940 47 V 0.113312 0.960034 48 V 0.129690 1.412993 49 V 0.136533 1.020813 50 V 0.141420 1.650407 51 V 0.145590 1.327019 52 V 0.165779 1.506902 53 V 0.171154 1.265992 54 V 0.177473 2.081811 55 V 0.186059 1.325614 56 V 0.193994 1.257277 57 V 0.201050 1.189923 58 V 0.204920 1.857550 59 V 0.242650 1.294893 60 V 0.243555 1.344167 61 V 0.246192 1.479958 62 V 0.309013 1.659775 63 V 0.313276 1.479133 64 V 0.327752 1.970039 65 V 0.360822 2.360512 66 V 0.434738 1.985530 67 V 0.467525 1.773517 68 V 0.477488 1.914383 69 V 0.497662 1.772922 70 V 0.506205 2.037312 71 V 0.524941 2.185406 72 V 0.535783 2.539120 73 V 0.537512 1.838540 74 V 0.567299 1.920541 75 V 0.568546 2.043383 76 V 0.577408 1.970531 77 V 0.583390 2.334065 78 V 0.604434 2.045939 79 V 0.641480 2.022153 80 V 0.652260 2.614602 81 V 0.659466 2.489428 82 V 0.688220 2.482747 83 V 0.702213 2.264486 84 V 0.726607 2.406865 85 V 0.744892 2.523320 86 V 0.774375 2.631490 87 V 0.775905 2.353660 88 V 0.801067 2.692980 89 V 0.816228 2.476445 90 V 0.837226 2.554564 91 V 0.837934 2.585406 92 V 0.848574 2.554810 93 V 0.848777 2.770611 94 V 0.863252 2.746118 95 V 0.864883 2.527266 96 V 0.880536 2.371804 97 V 0.884233 2.798178 98 V 0.892387 2.699456 99 V 0.893267 2.452023 100 V 0.907812 2.747521 101 V 0.938244 2.572382 102 V 0.944835 2.524175 103 V 0.954399 2.755046 104 V 0.962555 2.530280 105 V 0.982516 2.441375 106 V 1.029855 2.689925 107 V 1.064511 2.450884 108 V 1.086257 2.994460 109 V 1.122021 2.877457 110 V 1.144950 2.503227 111 V 1.147209 2.553718 112 V 1.196612 2.585866 113 V 1.224638 2.451485 114 V 1.231776 2.877344 115 V 1.245478 2.477915 116 V 1.297381 2.511308 117 V 1.344860 2.607384 118 V 1.374674 3.124123 119 V 1.431260 2.578150 120 V 1.440067 2.656493 121 V 1.463591 2.576133 122 V 1.476306 2.705612 123 V 1.480433 2.654399 124 V 1.543882 2.793765 125 V 1.580721 2.915669 126 V 1.633102 2.802636 127 V 1.652835 2.866713 128 V 1.657425 2.802518 129 V 1.710512 2.860730 130 V 1.726748 2.975256 131 V 1.756315 2.871191 132 V 1.763773 3.101060 133 V 1.787072 3.000099 134 V 1.854161 3.079474 135 V 1.867209 3.244152 136 V 1.890513 3.359290 137 V 1.904226 3.244796 138 V 1.937027 3.850785 139 V 1.971109 3.351412 140 V 1.985201 3.390070 141 V 1.994301 3.626765 142 V 2.017018 3.348499 143 V 2.027819 3.710581 144 V 2.029064 3.573685 145 V 2.070541 3.515250 146 V 2.094912 3.415759 147 V 2.120261 3.509925 148 V 2.152037 3.659954 149 V 2.172356 3.668716 150 V 2.198706 3.524788 151 V 2.241642 3.550364 152 V 2.248945 3.642766 153 V 2.288147 3.667099 154 V 2.297492 3.636190 155 V 2.319326 3.622428 156 V 2.328070 3.671402 157 V 2.367133 3.733030 158 V 2.406995 3.698385 159 V 2.410564 3.830630 160 V 2.447968 3.862682 161 V 2.458504 3.838724 162 V 2.462213 3.861138 163 V 2.515002 3.921305 164 V 2.548391 4.010332 165 V 2.594692 4.321015 166 V 2.632918 4.380440 167 V 2.658529 4.255648 168 V 2.685519 4.264881 169 V 2.695452 4.394501 170 V 2.700875 4.328661 171 V 2.735140 4.248682 172 V 2.755507 4.280734 173 V 2.839766 4.447474 174 V 2.853369 4.627040 175 V 2.869608 4.634629 176 V 2.939320 4.756103 177 V 3.125313 4.954556 178 V 3.133025 4.821246 179 V 4.015969 10.859550 180 V 4.118511 10.602823 181 V 4.151376 10.153208 182 V 4.247224 10.260227 183 V 4.287170 10.375201 184 V 4.390019 10.569043 185 V 4.421275 10.507482 186 V 4.464736 10.424700 187 V 4.521884 10.546739 188 V 4.645703 10.712795 189 V 4.892626 11.636285 Total kinetic energy from orbitals= 4.957891716285D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 -0.001 173.596 16.427 0.017 165.689 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004964080 -0.015267101 0.013704204 2 6 0.010999077 -0.001642541 -0.018267470 3 6 0.011026118 0.001662002 -0.018256824 4 6 -0.004985471 0.015237504 0.013703931 5 1 0.001478266 0.000389322 -0.000147067 6 1 0.001478950 -0.000386290 -0.000142989 7 6 0.004291096 0.014615798 0.020508537 8 1 0.000374884 -0.003919024 -0.011777273 9 6 0.004317502 -0.014601136 0.020446147 10 1 0.000345908 0.003900076 -0.011767785 11 1 -0.001648532 -0.000150874 0.003610485 12 1 -0.001646911 0.000162582 0.003610262 13 6 -0.014054482 -0.008924217 -0.000097764 14 1 0.000766040 -0.000221512 0.004954115 15 1 0.005672154 0.002517043 -0.003749611 16 6 -0.014046287 0.008921227 -0.000109190 17 1 0.000762116 0.000227392 0.004955915 18 1 0.005671244 -0.002519915 -0.003752522 19 8 0.003984242 -0.018068408 -0.000468612 20 8 0.003986903 0.018077896 -0.000454180 21 6 -0.022865561 -0.000015200 -0.021311511 22 1 0.000560757 0.000004490 0.007632564 23 1 0.008496071 0.000000884 -0.002823362 ------------------------------------------------------------------- Cartesian Forces: Max 0.022865561 RMS 0.009296261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483208 RMS 0.003591287 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07204 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09515 Eigenvalues --- 0.09586 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18652 0.19123 Eigenvalues --- 0.23560 0.25504 0.25894 0.26150 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32176 0.32741 0.33971 0.35271 0.35275 Eigenvalues --- 0.35973 0.36062 0.37419 0.38796 0.39133 Eigenvalues --- 0.41548 0.41727 0.43887 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55207 -0.55166 -0.18634 0.18631 -0.14239 D63 R13 D33 D3 D34 1 0.14229 0.13195 -0.12189 0.12181 -0.12043 RFO step: Lambda0=4.213468005D-03 Lambda=-1.19714679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930452 RMS(Int)= 0.00049639 Iteration 2 RMS(Cart)= 0.00048848 RMS(Int)= 0.00016082 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 0.01192 0.00000 -0.00447 -0.00461 2.61889 R2 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R3 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.04883 0.00085 0.00000 0.18346 0.18358 4.23240 R5 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R6 2.85367 0.00361 0.00000 0.00564 0.00560 2.85926 R7 2.62364 0.01190 0.00000 -0.00454 -0.00467 2.61897 R8 4.04710 0.00084 0.00000 0.18374 0.18386 4.23096 R9 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 2.85369 0.00361 0.00000 0.00564 0.00559 2.85928 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02810 0.00529 0.00000 0.00887 0.00887 2.03697 R13 2.64441 0.00246 0.00000 -0.02294 -0.02279 2.62162 R14 2.66719 -0.00893 0.00000 -0.03076 -0.03085 2.63634 R15 2.02811 0.00531 0.00000 0.00888 0.00888 2.03699 R16 2.66732 -0.00892 0.00000 -0.03076 -0.03085 2.63648 R17 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R19 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R20 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R21 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R22 2.74592 -0.01548 0.00000 -0.04369 -0.04348 2.70243 R23 2.74589 -0.01548 0.00000 -0.04371 -0.04350 2.70238 R24 2.07332 -0.00178 0.00000 0.00231 0.00231 2.07562 R25 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06025 -0.00029 0.00000 0.00498 0.00482 2.06507 A2 2.10996 -0.00012 0.00000 -0.00755 -0.00763 2.10233 A3 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A4 1.70217 0.00252 0.00000 0.00321 0.00322 1.70539 A5 2.09660 -0.00076 0.00000 -0.00755 -0.00769 2.08891 A6 2.09457 0.00006 0.00000 0.00582 0.00597 2.10054 A7 1.71227 0.00001 0.00000 0.00311 0.00330 1.71557 A8 1.66210 0.00102 0.00000 -0.01261 -0.01277 1.64933 A9 2.01603 -0.00078 0.00000 0.00429 0.00428 2.02031 A10 1.70236 0.00253 0.00000 0.00322 0.00324 1.70560 A11 2.09652 -0.00077 0.00000 -0.00753 -0.00768 2.08885 A12 2.09446 0.00006 0.00000 0.00585 0.00600 2.10046 A13 1.71229 0.00001 0.00000 0.00306 0.00324 1.71554 A14 1.66236 0.00102 0.00000 -0.01265 -0.01281 1.64955 A15 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02029 A16 2.06026 -0.00030 0.00000 0.00493 0.00477 2.06504 A17 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A18 2.10989 -0.00011 0.00000 -0.00749 -0.00757 2.10232 A19 1.53271 0.00226 0.00000 0.00144 0.00061 1.53332 A20 1.88224 -0.00062 0.00000 -0.00878 -0.00856 1.87368 A21 1.77884 0.00558 0.00000 0.01676 0.01668 1.79552 A22 2.29981 -0.00319 0.00000 -0.03824 -0.03832 2.26149 A23 1.94744 0.00302 0.00000 0.03833 0.03845 1.98589 A24 1.90625 -0.00306 0.00000 -0.00136 -0.00144 1.90482 A25 1.88284 -0.00061 0.00000 -0.00892 -0.00870 1.87414 A26 1.53357 0.00225 0.00000 0.00120 0.00036 1.53393 A27 1.77904 0.00557 0.00000 0.01667 0.01658 1.79562 A28 2.29923 -0.00319 0.00000 -0.03801 -0.03810 2.26113 A29 1.90612 -0.00307 0.00000 -0.00136 -0.00144 1.90469 A30 1.94720 0.00302 0.00000 0.03838 0.03851 1.98571 A31 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A32 1.87875 0.00169 0.00000 0.00318 0.00324 1.88198 A33 1.96887 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A34 1.83854 -0.00054 0.00000 -0.00056 -0.00059 1.83795 A35 1.92715 0.00171 0.00000 0.00916 0.00915 1.93630 A36 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A37 1.96893 -0.00151 0.00000 -0.00033 -0.00053 1.96840 A38 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A39 1.87871 0.00170 0.00000 0.00321 0.00327 1.88198 A40 1.92710 0.00171 0.00000 0.00920 0.00919 1.93629 A41 1.90607 0.00023 0.00000 -0.00332 -0.00318 1.90289 A42 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A43 1.86975 0.00119 0.00000 -0.00282 -0.00283 1.86693 A44 1.86976 0.00119 0.00000 -0.00280 -0.00281 1.86695 A45 1.85870 0.00363 0.00000 0.01217 0.01208 1.87078 A46 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A47 1.89742 0.00171 0.00000 0.01532 0.01502 1.91243 A48 1.88607 0.00076 0.00000 0.01883 0.01843 1.90451 A49 1.89748 0.00171 0.00000 0.01533 0.01502 1.91250 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95707 D1 -1.13621 0.00078 0.00000 -0.00659 -0.00639 -1.14259 D2 -2.95052 -0.00061 0.00000 -0.01020 -0.01015 -2.96067 D3 0.61815 0.00355 0.00000 -0.01809 -0.01806 0.60009 D4 1.81409 -0.00074 0.00000 -0.03452 -0.03436 1.77973 D5 -0.00022 -0.00214 0.00000 -0.03813 -0.03813 -0.03835 D6 -2.71474 0.00202 0.00000 -0.04602 -0.04603 -2.76077 D7 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D8 2.95180 -0.00154 0.00000 -0.02836 -0.02848 2.92332 D9 -2.95164 0.00155 0.00000 0.02833 0.02846 -2.92318 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -2.95431 -0.00331 0.00000 -0.04673 -0.04668 -3.00099 D12 0.99929 -0.00063 0.00000 -0.00378 -0.00368 0.99562 D13 -1.00651 0.00049 0.00000 -0.00651 -0.00627 -1.01278 D14 -0.82468 -0.00347 0.00000 -0.05301 -0.05305 -0.87773 D15 3.12892 -0.00079 0.00000 -0.01006 -0.01005 3.11888 D16 1.12312 0.00034 0.00000 -0.01278 -0.01264 1.11048 D17 1.21274 -0.00406 0.00000 -0.05066 -0.05072 1.16202 D18 -1.11684 -0.00138 0.00000 -0.00771 -0.00772 -1.12456 D19 -3.12265 -0.00025 0.00000 -0.01043 -0.01031 -3.13296 D20 -0.58821 -0.00301 0.00000 0.01883 0.01875 -0.56947 D21 -2.76287 -0.00298 0.00000 0.01338 0.01342 -2.74945 D22 1.51582 -0.00251 0.00000 0.01665 0.01666 1.53248 D23 1.18884 0.00059 0.00000 0.01616 0.01596 1.20480 D24 -0.98582 0.00062 0.00000 0.01072 0.01063 -0.97518 D25 -2.99032 0.00108 0.00000 0.01399 0.01387 -2.97644 D26 2.96159 0.00097 0.00000 0.01411 0.01399 2.97557 D27 0.78693 0.00100 0.00000 0.00866 0.00866 0.79559 D28 -1.21757 0.00147 0.00000 0.01193 0.01190 -1.20567 D29 1.13631 -0.00079 0.00000 0.00656 0.00636 1.14267 D30 -1.81388 0.00074 0.00000 0.03452 0.03436 -1.77952 D31 2.95075 0.00061 0.00000 0.01012 0.01007 2.96083 D32 0.00056 0.00214 0.00000 0.03807 0.03807 0.03864 D33 -0.61844 -0.00355 0.00000 0.01810 0.01806 -0.60037 D34 2.71456 -0.00202 0.00000 0.04605 0.04606 2.76062 D35 -0.99936 0.00063 0.00000 0.00380 0.00369 -0.99567 D36 2.95436 0.00331 0.00000 0.04668 0.04662 3.00099 D37 1.00662 -0.00050 0.00000 0.00643 0.00619 1.01282 D38 -3.12896 0.00079 0.00000 0.01007 0.01006 -3.11891 D39 0.82476 0.00347 0.00000 0.05295 0.05299 0.87775 D40 -1.12299 -0.00034 0.00000 0.01270 0.01256 -1.11043 D41 1.11676 0.00138 0.00000 0.00775 0.00775 1.12451 D42 -1.21271 0.00406 0.00000 0.05062 0.05069 -1.16202 D43 3.12274 0.00025 0.00000 0.01038 0.01026 3.13300 D44 2.76317 0.00298 0.00000 -0.01339 -0.01343 2.74973 D45 -1.51551 0.00251 0.00000 -0.01666 -0.01667 -1.53217 D46 0.58849 0.00302 0.00000 -0.01881 -0.01874 0.56975 D47 0.98576 -0.00062 0.00000 -0.01073 -0.01065 0.97511 D48 2.99027 -0.00109 0.00000 -0.01400 -0.01389 2.97638 D49 -1.18892 -0.00059 0.00000 -0.01615 -0.01595 -1.20487 D50 -0.78714 -0.00100 0.00000 -0.00859 -0.00859 -0.79573 D51 1.21737 -0.00147 0.00000 -0.01186 -0.01183 1.20555 D52 -2.96182 -0.00097 0.00000 -0.01402 -0.01390 -2.97571 D53 0.00006 -0.00001 0.00000 -0.00003 -0.00003 0.00003 D54 1.80846 0.00090 0.00000 -0.02801 -0.02768 1.78078 D55 -1.92027 -0.00473 0.00000 -0.01435 -0.01430 -1.93457 D56 -1.80681 -0.00092 0.00000 0.02750 0.02717 -1.77964 D57 0.00159 -0.00001 0.00000 -0.00048 -0.00047 0.00112 D58 2.55604 -0.00564 0.00000 0.01318 0.01291 2.56895 D59 1.91993 0.00472 0.00000 0.01446 0.01441 1.93434 D60 -2.55486 0.00563 0.00000 -0.01351 -0.01323 -2.56809 D61 -0.00040 0.00000 0.00000 0.00015 0.00015 -0.00026 D62 1.89161 0.00059 0.00000 0.01093 0.01101 1.90262 D63 -2.77912 0.00602 0.00000 0.02802 0.02812 -2.75100 D64 -0.09646 -0.00019 0.00000 0.01338 0.01328 -0.08318 D65 -1.89169 -0.00060 0.00000 -0.01096 -0.01104 -1.90272 D66 0.09710 0.00018 0.00000 -0.01361 -0.01351 0.08359 D67 2.77807 -0.00602 0.00000 -0.02778 -0.02786 2.75021 D68 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D69 2.18097 -0.00176 0.00000 -0.00412 -0.00419 2.17678 D70 -2.08846 -0.00132 0.00000 -0.00156 -0.00160 -2.09006 D71 -2.18127 0.00176 0.00000 0.00414 0.00422 -2.17705 D72 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D73 2.01361 0.00044 0.00000 0.00257 0.00261 2.01621 D74 2.08815 0.00132 0.00000 0.00157 0.00161 2.08976 D75 -2.01391 -0.00044 0.00000 -0.00255 -0.00259 -2.01650 D76 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D77 0.15297 0.00084 0.00000 -0.02008 -0.02008 0.13289 D78 2.17576 0.00393 0.00000 0.01707 0.01735 2.19311 D79 -1.88871 -0.00396 0.00000 -0.05221 -0.05243 -1.94114 D80 -0.15321 -0.00083 0.00000 0.02016 0.02017 -0.13304 D81 -2.17603 -0.00393 0.00000 -0.01696 -0.01724 -2.19326 D82 1.88843 0.00396 0.00000 0.05229 0.05251 1.94094 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190928 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.007838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517081 0.056807 0.033118 2 6 0 -1.892753 0.714042 -1.127708 3 6 0 -1.892206 -2.010097 -1.127458 4 6 0 -1.516872 -1.352472 0.033303 5 1 0 -1.040346 0.600762 0.844586 6 1 0 -1.039988 -1.896090 0.844904 7 6 0 -0.187701 0.045413 -2.416876 8 1 0 -0.540471 0.731905 -3.169331 9 6 0 -0.187826 -1.341890 -2.416409 10 1 0 -0.539986 -2.028535 -3.169030 11 1 0 -1.740459 -3.085040 -1.211272 12 1 0 -1.741218 1.788979 -1.211902 13 6 0 -2.958535 -1.424546 -2.027146 14 1 0 -2.861287 -1.817952 -3.050113 15 1 0 -3.936852 -1.783929 -1.669016 16 6 0 -2.958764 0.127892 -2.027368 17 1 0 -2.861494 0.521025 -3.050438 18 1 0 -3.937245 0.487092 -1.669493 19 8 0 0.929133 0.502920 -1.717125 20 8 0 0.929214 -1.798979 -1.716572 21 6 0 1.581422 -0.647893 -1.173767 22 1 0 2.633351 -0.647936 -1.489784 23 1 0 1.477995 -0.647595 -0.081826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385858 0.000000 3 C 2.399947 2.724139 0.000000 4 C 1.409279 2.399940 1.385897 0.000000 5 H 1.087035 2.151598 3.381007 2.168036 0.000000 6 H 2.168045 3.381005 2.151624 1.087031 2.496852 7 C 2.787445 2.239692 2.965310 3.118358 3.416511 8 H 3.415435 2.448920 3.676276 3.943963 4.047048 9 C 3.118246 2.965533 2.238930 2.787035 3.890344 10 H 3.944251 3.676779 2.448848 3.415597 4.824176 11 H 3.386680 3.803051 1.088831 2.144935 4.278065 12 H 2.144932 1.088826 3.803013 3.386677 2.476334 13 C 2.918370 2.553123 1.513066 2.515757 4.003519 14 H 3.850704 3.323356 2.161629 3.395817 4.933019 15 H 3.484374 3.272800 2.127208 2.990041 4.516049 16 C 2.515771 1.513056 2.553112 2.918371 3.485979 17 H 3.395771 2.161622 3.323245 3.850644 4.300483 18 H 2.990187 2.127201 3.272910 3.484496 3.837387 19 O 3.040778 2.890506 3.823993 3.534038 3.232767 20 O 3.534079 3.824334 2.889990 3.040521 4.024606 21 C 3.399102 3.731873 3.731466 3.398952 3.536460 22 H 4.476827 4.740433 4.739982 4.476664 4.528198 23 H 3.078940 3.782838 3.782593 3.078853 2.959505 6 7 8 9 10 6 H 0.000000 7 C 3.890377 0.000000 8 H 4.823894 1.077917 0.000000 9 C 3.416062 1.387304 2.234250 0.000000 10 H 4.047124 2.234077 2.760439 1.077931 0.000000 11 H 2.476312 3.696522 4.454551 2.627089 2.527875 12 H 4.278073 2.627812 2.527988 3.696783 4.454965 13 C 3.485951 3.160727 3.435389 2.799141 2.741912 14 H 4.300511 3.319817 3.449952 2.788478 2.333865 15 H 3.837212 4.238151 4.485060 3.848271 3.721367 16 C 4.003517 2.799519 2.741724 3.160650 3.435703 17 H 4.932953 2.788687 2.333613 3.319781 3.450177 18 H 4.516176 3.848732 3.721225 4.238066 4.485349 19 O 4.024510 1.395092 2.078719 2.267140 3.267201 20 O 3.232390 2.267092 3.267393 1.395164 2.078673 21 C 3.536215 2.270637 3.223127 2.270689 3.222983 22 H 4.527922 3.049355 3.846815 3.049466 3.846555 23 H 2.959358 2.950807 3.938262 2.950810 3.938282 11 12 13 14 15 11 H 0.000000 12 H 4.874019 0.000000 13 C 2.215085 3.531745 0.000000 14 H 2.498620 4.200419 1.100312 0.000000 15 H 2.593561 4.218464 1.102051 1.750835 0.000000 16 C 3.531743 2.215087 1.552438 2.200413 2.177185 17 H 4.200352 2.498587 2.200407 2.338978 2.894398 18 H 4.218525 2.593614 2.177188 2.894309 2.271021 19 O 4.500674 3.006654 4.350311 4.640107 5.376784 20 O 3.006067 4.501038 3.918068 4.018282 4.866322 21 C 4.120192 4.120648 4.684299 4.962598 5.655723 22 H 5.014704 5.015240 5.671074 5.830490 6.670096 23 H 4.192282 4.192528 4.906192 5.386077 5.755953 16 17 18 19 20 16 C 0.000000 17 H 1.100313 0.000000 18 H 1.102055 1.750829 0.000000 19 O 3.918244 4.018321 4.866637 0.000000 20 O 4.350379 4.640160 5.376873 2.301899 0.000000 21 C 4.684417 4.962637 5.655937 1.430067 1.430038 22 H 5.671213 5.830560 6.670331 2.068941 2.068916 23 H 4.906255 5.386046 5.756129 2.073436 2.073460 21 22 23 21 C 0.000000 22 H 1.098373 0.000000 23 H 1.096828 1.821317 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700406 -0.704802 1.465522 2 6 0 1.042565 -1.362110 0.294421 3 6 0 1.042051 1.362029 0.294523 4 6 0 0.700215 0.704477 1.465628 5 1 0 0.247176 -1.248703 2.290385 6 1 0 0.246850 1.248149 2.290563 7 6 0 -0.698816 -0.693540 -0.945267 8 1 0 -0.367816 -1.380080 -1.707506 9 6 0 -0.698665 0.693764 -0.944888 10 1 0 -0.368267 1.380360 -1.707357 11 1 0 0.887968 2.436968 0.215039 12 1 0 0.888664 -2.437051 0.214680 13 6 0 2.082086 0.776412 -0.635395 14 1 0 1.955491 1.169759 -1.655168 15 1 0 3.070291 1.135806 -0.305542 16 6 0 2.082293 -0.776025 -0.635530 17 1 0 1.955666 -1.169219 -1.655360 18 1 0 3.070649 -1.135215 -0.305893 19 8 0 -1.795089 -1.150993 -0.213691 20 8 0 -1.795133 1.150906 -0.213273 21 6 0 -2.431486 -0.000140 0.348115 22 1 0 -3.492061 -0.000104 0.062451 23 1 0 -2.296730 -0.000374 1.436634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376026 1.0404359 0.9659754 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9145225393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000032 -0.013855 0.000004 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121106 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.002927279 -0.004710028 0.004934670 2 6 0.004612284 -0.000726736 -0.006806849 3 6 0.004619542 0.000731804 -0.006802110 4 6 -0.002934377 0.004701143 0.004936289 5 1 0.000908367 0.000057387 -0.000294754 6 1 0.000908574 -0.000056164 -0.000293484 7 6 0.000424660 0.006633535 0.006969701 8 1 0.000169430 -0.002437791 -0.004641291 9 6 0.000456545 -0.006627925 0.006934299 10 1 0.000149136 0.002430370 -0.004632131 11 1 -0.000904817 -0.000170840 0.001926170 12 1 -0.000904804 0.000174258 0.001927719 13 6 -0.004724655 -0.002881042 0.000220636 14 1 0.000432961 -0.000035080 0.001383324 15 1 0.001479572 0.000607184 -0.001110916 16 6 -0.004720698 0.002880267 0.000217099 17 1 0.000431687 0.000036854 0.001383791 18 1 0.001479069 -0.000608017 -0.001111989 19 8 0.001787255 -0.004426995 -0.000188689 20 8 0.001785803 0.004430103 -0.000182361 21 6 -0.005957577 -0.000003965 -0.006590294 22 1 0.000465298 0.000001717 0.002490819 23 1 0.002964024 -0.000000038 -0.000669651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969701 RMS 0.003209231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891140 RMS 0.001174721 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10975 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18649 0.19101 Eigenvalues --- 0.23558 0.25517 0.25893 0.26143 0.28658 Eigenvalues --- 0.29813 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35275 Eigenvalues --- 0.35973 0.36064 0.37514 0.38796 0.39131 Eigenvalues --- 0.41545 0.41743 0.43867 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55920 -0.55885 -0.17960 0.17956 -0.14575 D63 R13 D33 D3 D34 1 0.14572 0.12719 -0.11966 0.11959 -0.11608 RFO step: Lambda0=5.902249685D-04 Lambda=-2.36942381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504476 RMS(Int)= 0.00048799 Iteration 2 RMS(Cart)= 0.00053716 RMS(Int)= 0.00009802 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61889 0.00389 0.00000 -0.00444 -0.00448 2.61441 R2 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23240 0.00085 0.00000 0.10980 0.10983 4.34223 R5 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R6 2.85926 0.00122 0.00000 0.00299 0.00298 2.86224 R7 2.61897 0.00389 0.00000 -0.00454 -0.00459 2.61437 R8 4.23096 0.00085 0.00000 0.11140 0.11143 4.34240 R9 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03697 0.00163 0.00000 0.00462 0.00462 2.04159 R13 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R14 2.63634 -0.00146 0.00000 -0.01130 -0.01131 2.62503 R15 2.03699 0.00164 0.00000 0.00458 0.00458 2.04158 R16 2.63648 -0.00146 0.00000 -0.01147 -0.01149 2.62499 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.70243 -0.00359 0.00000 -0.01192 -0.01188 2.69055 R23 2.70238 -0.00359 0.00000 -0.01184 -0.01180 2.69058 R24 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07827 R25 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07343 A1 2.06507 -0.00011 0.00000 0.00314 0.00309 2.06816 A2 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09643 A3 2.09467 0.00005 0.00000 -0.00330 -0.00350 2.09118 A4 1.70539 0.00112 0.00000 0.00256 0.00258 1.70798 A5 2.08891 -0.00032 0.00000 -0.00973 -0.00983 2.07907 A6 2.10054 -0.00011 0.00000 0.00304 0.00311 2.10365 A7 1.71557 0.00007 0.00000 0.01325 0.01334 1.72891 A8 1.64933 0.00032 0.00000 -0.00897 -0.00906 1.64028 A9 2.02031 -0.00020 0.00000 0.00405 0.00409 2.02440 A10 1.70560 0.00112 0.00000 0.00230 0.00233 1.70793 A11 2.08885 -0.00032 0.00000 -0.00966 -0.00976 2.07909 A12 2.10046 -0.00011 0.00000 0.00314 0.00320 2.10366 A13 1.71554 0.00006 0.00000 0.01321 0.01329 1.72883 A14 1.64955 0.00032 0.00000 -0.00920 -0.00928 1.64027 A15 2.02029 -0.00020 0.00000 0.00409 0.00413 2.02441 A16 2.06504 -0.00011 0.00000 0.00319 0.00313 2.06817 A17 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A18 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A19 1.53332 0.00095 0.00000 0.01062 0.01027 1.54359 A20 1.87368 -0.00034 0.00000 -0.00496 -0.00488 1.86880 A21 1.79552 0.00236 0.00000 0.01211 0.01211 1.80762 A22 2.26149 -0.00151 0.00000 -0.03812 -0.03808 2.22341 A23 1.98589 0.00117 0.00000 0.02792 0.02785 2.01374 A24 1.90482 -0.00104 0.00000 0.00221 0.00207 1.90689 A25 1.87414 -0.00034 0.00000 -0.00547 -0.00540 1.86873 A26 1.53393 0.00094 0.00000 0.00992 0.00955 1.54348 A27 1.79562 0.00236 0.00000 0.01196 0.01196 1.80758 A28 2.26113 -0.00151 0.00000 -0.03769 -0.03765 2.22348 A29 1.90469 -0.00104 0.00000 0.00236 0.00224 1.90692 A30 1.98571 0.00117 0.00000 0.02810 0.02805 2.01376 A31 1.93067 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A32 1.88198 0.00060 0.00000 0.00300 0.00303 1.88501 A33 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A34 1.83795 -0.00013 0.00000 0.00029 0.00028 1.83823 A35 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A36 1.90289 0.00005 0.00000 0.00061 0.00065 1.90353 A37 1.96840 -0.00044 0.00000 0.00025 0.00016 1.96856 A38 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A39 1.88198 0.00060 0.00000 0.00302 0.00304 1.88502 A40 1.93629 0.00055 0.00000 0.00178 0.00178 1.93807 A41 1.90289 0.00005 0.00000 0.00062 0.00066 1.90354 A42 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83823 A43 1.86693 0.00056 0.00000 -0.00230 -0.00275 1.86418 A44 1.86695 0.00056 0.00000 -0.00232 -0.00278 1.86417 A45 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A47 1.91243 0.00062 0.00000 0.00446 0.00450 1.91693 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91250 0.00062 0.00000 0.00437 0.00441 1.91691 A50 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 D1 -1.14259 0.00029 0.00000 -0.00345 -0.00337 -1.14596 D2 -2.96067 -0.00040 0.00000 -0.01799 -0.01792 -2.97859 D3 0.60009 0.00134 0.00000 -0.01176 -0.01175 0.58834 D4 1.77973 -0.00043 0.00000 -0.03399 -0.03393 1.74580 D5 -0.03835 -0.00112 0.00000 -0.04853 -0.04848 -0.08683 D6 -2.76077 0.00062 0.00000 -0.04231 -0.04232 -2.80309 D7 0.00014 0.00000 0.00000 -0.00019 -0.00019 -0.00005 D8 2.92332 -0.00073 0.00000 -0.03076 -0.03082 2.89250 D9 -2.92318 0.00073 0.00000 0.03054 0.03060 -2.89258 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 -3.00099 -0.00161 0.00000 -0.04061 -0.04060 -3.04159 D12 0.99562 -0.00027 0.00000 -0.00274 -0.00270 0.99292 D13 -1.01278 -0.00004 0.00000 -0.00870 -0.00853 -1.02131 D14 -0.87773 -0.00164 0.00000 -0.04679 -0.04680 -0.92453 D15 3.11888 -0.00030 0.00000 -0.00891 -0.00889 3.10998 D16 1.11048 -0.00007 0.00000 -0.01488 -0.01472 1.09575 D17 1.16202 -0.00176 0.00000 -0.04232 -0.04236 1.11966 D18 -1.12456 -0.00043 0.00000 -0.00444 -0.00446 -1.12901 D19 -3.13296 -0.00020 0.00000 -0.01041 -0.01029 3.13994 D20 -0.56947 -0.00117 0.00000 0.01204 0.01202 -0.55745 D21 -2.74945 -0.00111 0.00000 0.01400 0.01400 -2.73545 D22 1.53248 -0.00098 0.00000 0.01501 0.01500 1.54748 D23 1.20480 0.00033 0.00000 0.01015 0.01009 1.21489 D24 -0.97518 0.00039 0.00000 0.01211 0.01208 -0.96310 D25 -2.97644 0.00051 0.00000 0.01311 0.01308 -2.96337 D26 2.97557 0.00053 0.00000 0.02120 0.02120 2.99677 D27 0.79559 0.00059 0.00000 0.02317 0.02319 0.81877 D28 -1.20567 0.00072 0.00000 0.02417 0.02418 -1.18149 D29 1.14267 -0.00029 0.00000 0.00341 0.00333 1.14600 D30 -1.77952 0.00043 0.00000 0.03381 0.03375 -1.74577 D31 2.96083 0.00040 0.00000 0.01776 0.01769 2.97852 D32 0.03864 0.00112 0.00000 0.04815 0.04811 0.08674 D33 -0.60037 -0.00134 0.00000 0.01212 0.01211 -0.58827 D34 2.76062 -0.00062 0.00000 0.04251 0.04252 2.80314 D35 -0.99567 0.00027 0.00000 0.00273 0.00270 -0.99297 D36 3.00099 0.00161 0.00000 0.04054 0.04054 3.04153 D37 1.01282 0.00004 0.00000 0.00861 0.00844 1.02125 D38 -3.11891 0.00031 0.00000 0.00891 0.00889 -3.11002 D39 0.87775 0.00164 0.00000 0.04671 0.04673 0.92448 D40 -1.11043 0.00007 0.00000 0.01479 0.01463 -1.09580 D41 1.12451 0.00043 0.00000 0.00445 0.00446 1.12897 D42 -1.16202 0.00176 0.00000 0.04225 0.04230 -1.11972 D43 3.13300 0.00019 0.00000 0.01033 0.01020 -3.13999 D44 2.74973 0.00111 0.00000 -0.01429 -0.01429 2.73544 D45 -1.53217 0.00098 0.00000 -0.01531 -0.01531 -1.54748 D46 0.56975 0.00117 0.00000 -0.01235 -0.01233 0.55743 D47 0.97511 -0.00039 0.00000 -0.01199 -0.01196 0.96315 D48 2.97638 -0.00052 0.00000 -0.01301 -0.01297 2.96341 D49 -1.20487 -0.00033 0.00000 -0.01004 -0.00999 -1.21487 D50 -0.79573 -0.00059 0.00000 -0.02289 -0.02291 -0.81864 D51 1.20555 -0.00072 0.00000 -0.02392 -0.02393 1.18162 D52 -2.97571 -0.00053 0.00000 -0.02095 -0.02094 -2.99666 D53 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D54 1.78078 0.00025 0.00000 -0.00991 -0.00985 1.77094 D55 -1.93457 -0.00208 0.00000 -0.01226 -0.01222 -1.94679 D56 -1.77964 -0.00026 0.00000 0.00863 0.00858 -1.77105 D57 0.00112 -0.00001 0.00000 -0.00128 -0.00126 -0.00014 D58 2.56895 -0.00234 0.00000 -0.00363 -0.00363 2.56532 D59 1.93434 0.00208 0.00000 0.01260 0.01256 1.94690 D60 -2.56809 0.00233 0.00000 0.00270 0.00272 -2.56537 D61 -0.00026 0.00000 0.00000 0.00034 0.00035 0.00009 D62 1.90262 0.00032 0.00000 0.03274 0.03272 1.93534 D63 -2.75100 0.00276 0.00000 0.05728 0.05757 -2.69344 D64 -0.08318 -0.00001 0.00000 0.03166 0.03155 -0.05162 D65 -1.90272 -0.00032 0.00000 -0.03271 -0.03268 -1.93540 D66 0.08359 0.00001 0.00000 -0.03221 -0.03211 0.05148 D67 2.75021 -0.00275 0.00000 -0.05646 -0.05670 2.69351 D68 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00000 D69 2.17678 -0.00067 0.00000 -0.00596 -0.00598 2.17079 D70 -2.09006 -0.00050 0.00000 -0.00423 -0.00423 -2.09430 D71 -2.17705 0.00068 0.00000 0.00622 0.00624 -2.17081 D72 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D73 2.01621 0.00017 0.00000 0.00185 0.00186 2.01807 D74 2.08976 0.00050 0.00000 0.00452 0.00452 2.09429 D75 -2.01650 -0.00017 0.00000 -0.00159 -0.00161 -2.01811 D76 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00001 D77 0.13289 0.00015 0.00000 -0.05037 -0.05037 0.08252 D78 2.19311 0.00124 0.00000 -0.02867 -0.02863 2.16447 D79 -1.94114 -0.00147 0.00000 -0.06274 -0.06272 -2.00386 D80 -0.13304 -0.00015 0.00000 0.05058 0.05058 -0.08247 D81 -2.19326 -0.00124 0.00000 0.02888 0.02884 -2.16442 D82 1.94094 0.00147 0.00000 0.06301 0.06299 2.00393 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217491 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-9.746274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566284 0.057654 0.057095 2 6 0 -1.925930 0.717518 -1.104485 3 6 0 -1.925727 -2.013748 -1.104033 4 6 0 -1.566154 -1.353461 0.057307 5 1 0 -1.073739 0.598514 0.861726 6 1 0 -1.073484 -1.893984 0.862090 7 6 0 -0.158807 0.042878 -2.409121 8 1 0 -0.521177 0.698786 -3.187358 9 6 0 -0.158640 -1.339185 -2.408911 10 1 0 -0.520941 -1.995468 -3.186857 11 1 0 -1.783414 -3.091395 -1.166653 12 1 0 -1.783870 1.795184 -1.167395 13 6 0 -2.970537 -1.427271 -2.030590 14 1 0 -2.842266 -1.821798 -3.047510 15 1 0 -3.955649 -1.786173 -1.702035 16 6 0 -2.970660 0.130577 -2.030852 17 1 0 -2.842428 0.524783 -3.047901 18 1 0 -3.955827 0.489443 -1.702432 19 8 0 0.953127 0.501245 -1.714052 20 8 0 0.953313 -1.797108 -1.713624 21 6 0 1.626238 -0.647775 -1.210245 22 1 0 2.669800 -0.647750 -1.557353 23 1 0 1.593086 -0.647583 -0.113535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383486 0.000000 3 C 2.401691 2.731266 0.000000 4 C 1.411115 2.401698 1.383467 0.000000 5 H 1.087457 2.146247 3.378462 2.167896 0.000000 6 H 2.167893 3.378465 2.146230 1.087458 2.492498 7 C 2.839617 2.297811 3.009148 3.164436 3.441550 8 H 3.468395 2.512377 3.697410 3.978887 4.087842 9 C 3.164459 3.009131 2.297899 2.839636 3.910134 10 H 3.978853 3.697373 2.512353 3.468320 4.839975 11 H 3.385442 3.812086 1.088806 2.136749 4.270058 12 H 2.136757 1.088808 3.812099 3.385449 2.460414 13 C 2.921533 2.559100 1.514626 2.517351 4.008384 14 H 3.846952 3.326131 2.157312 3.389350 4.926228 15 H 3.493322 3.278001 2.128375 2.998701 4.534866 16 C 2.517362 1.514634 2.559102 2.921543 3.490599 17 H 3.389359 2.157309 3.326125 3.846946 4.291723 18 H 2.998716 2.128390 3.278010 3.493353 3.859176 19 O 3.111456 2.950815 3.871061 3.595055 3.279066 20 O 3.594990 3.870974 2.950832 3.111388 4.059603 21 C 3.506562 3.806982 3.807049 3.506573 3.624386 22 H 4.587858 4.815577 4.815633 4.587860 4.628088 23 H 3.241618 3.902430 3.902504 3.241643 3.100943 6 7 8 9 10 6 H 0.000000 7 C 3.910101 0.000000 8 H 4.839992 1.080361 0.000000 9 C 3.441539 1.382063 2.211501 0.000000 10 H 4.087735 2.211531 2.694254 1.080356 0.000000 11 H 2.460405 3.742558 4.476825 2.693202 2.622236 12 H 4.270061 2.693192 2.622352 3.742593 4.476858 13 C 3.490592 3.195379 3.443485 2.838600 2.767729 14 H 4.291710 3.329490 3.429337 2.800459 2.331980 15 H 3.859176 4.273336 4.491859 3.888026 3.747762 16 C 4.008396 2.838537 2.767731 3.195400 3.443478 17 H 4.926219 2.800374 2.331937 3.329475 3.429327 18 H 4.534909 3.887955 3.747753 4.273362 4.491853 19 O 4.059653 1.389107 2.093615 2.259654 3.252016 20 O 3.278963 2.259663 3.251999 1.389085 2.093606 21 C 3.624377 2.258471 3.214591 2.258459 3.214600 22 H 4.628064 3.033726 3.827847 3.033695 3.827853 23 H 3.100960 2.969105 3.966258 2.969109 3.966259 11 12 13 14 15 11 H 0.000000 12 H 4.886579 0.000000 13 C 2.219225 3.540833 0.000000 14 H 2.504131 4.211602 1.098285 0.000000 15 H 2.590144 4.222390 1.098729 1.746767 0.000000 16 C 3.540833 2.219222 1.557848 2.204959 2.179966 17 H 4.211574 2.504150 2.204960 2.346581 2.896745 18 H 4.222422 2.590101 2.179972 2.896737 2.275615 19 O 4.549216 3.076404 4.383435 4.645389 5.415579 20 O 3.076366 4.549187 3.953966 4.023218 4.908988 21 C 4.195105 4.195083 4.734018 4.972062 5.717978 22 H 5.094621 5.094622 5.713581 5.829393 6.724099 23 H 4.299072 4.299019 5.010955 5.446039 5.882871 16 17 18 19 20 16 C 0.000000 17 H 1.098286 0.000000 18 H 1.098726 1.746767 0.000000 19 O 3.953967 4.023176 4.908982 0.000000 20 O 4.383397 4.645334 5.415543 2.298353 0.000000 21 C 4.733994 4.972007 5.717952 1.423779 1.423793 22 H 5.713561 5.829342 6.724076 2.071645 2.071659 23 H 5.010929 5.445984 5.882845 2.071475 2.071473 21 22 23 21 C 0.000000 22 H 1.099775 0.000000 23 H 1.097211 1.801090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771898 -0.705478 1.471832 2 6 0 1.079717 -1.365622 0.295613 3 6 0 1.079794 1.365644 0.295493 4 6 0 0.771912 0.705637 1.471750 5 1 0 0.315397 -1.246119 2.297590 6 1 0 0.315396 1.246379 2.297435 7 6 0 -0.743353 -0.691069 -0.929674 8 1 0 -0.415845 -1.347176 -1.723048 9 6 0 -0.743379 0.690994 -0.929751 10 1 0 -0.415803 1.347078 -1.723110 11 1 0 0.934951 2.443294 0.239004 12 1 0 0.934910 -2.443286 0.239281 13 6 0 2.082515 0.778865 -0.676275 14 1 0 1.909398 1.173194 -1.686605 15 1 0 3.081237 1.137733 -0.391719 16 6 0 2.082478 -0.778982 -0.676210 17 1 0 1.909320 -1.173387 -1.686504 18 1 0 3.081182 -1.137883 -0.391640 19 8 0 -1.823477 -1.149175 -0.185975 20 8 0 -1.823426 1.149178 -0.186028 21 6 0 -2.473521 0.000020 0.346886 22 1 0 -3.531423 0.000032 0.046306 23 1 0 -2.391861 0.000054 1.441054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281740 1.0116570 0.9432007 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1561436564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000083 -0.008539 0.000035 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148882 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000394839 -0.000455804 0.000588512 2 6 0.000534131 -0.000006667 -0.000928002 3 6 0.000537701 0.000000721 -0.000938960 4 6 -0.000392573 0.000461026 0.000599144 5 1 -0.000030625 -0.000000411 0.000052715 6 1 -0.000031708 0.000000685 0.000052890 7 6 -0.000660539 0.001224657 0.000484893 8 1 0.000238949 -0.000254238 -0.000522247 9 6 -0.000671723 -0.001224702 0.000491797 10 1 0.000239995 0.000255178 -0.000525435 11 1 -0.000221563 -0.000046798 0.000261730 12 1 -0.000218292 0.000045756 0.000259742 13 6 -0.000504552 -0.000109367 0.000202539 14 1 0.000090911 0.000019180 0.000022743 15 1 -0.000049842 -0.000021749 -0.000075734 16 6 -0.000498257 0.000109787 0.000202091 17 1 0.000090120 -0.000019639 0.000022647 18 1 -0.000050250 0.000021748 -0.000074209 19 8 0.000618090 -0.000156166 0.000095190 20 8 0.000626932 0.000158971 0.000094947 21 6 0.000492837 -0.000001523 0.000082391 22 1 0.000063448 -0.000000469 -0.000240898 23 1 0.000191650 -0.000000177 -0.000208485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224702 RMS 0.000399886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850223 RMS 0.000235468 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07199 0.07241 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09197 0.09510 Eigenvalues --- 0.09513 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32740 0.33969 0.35271 0.35275 Eigenvalues --- 0.35972 0.36063 0.37505 0.38796 0.39117 Eigenvalues --- 0.41540 0.41738 0.43852 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56211 -0.56205 -0.17471 0.17449 0.15443 D67 R13 D3 D33 D20 1 -0.15422 0.12449 0.11766 -0.11763 -0.11196 RFO step: Lambda0=7.308184696D-06 Lambda=-1.89126781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02392740 RMS(Int)= 0.00047343 Iteration 2 RMS(Cart)= 0.00056746 RMS(Int)= 0.00011845 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 0.00050 0.00000 -0.00045 -0.00047 2.61394 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00002 0.00002 2.05501 R4 4.34223 0.00050 0.00000 0.02252 0.02252 4.36475 R5 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R6 2.86224 0.00018 0.00000 0.00059 0.00061 2.86286 R7 2.61437 0.00051 0.00000 -0.00028 -0.00030 2.61407 R8 4.34240 0.00051 0.00000 0.02009 0.02008 4.36248 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00068 0.00071 2.86294 R11 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R12 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62503 0.00072 0.00000 0.00059 0.00060 2.62563 R15 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R16 2.62499 0.00072 0.00000 0.00089 0.00090 2.62589 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R18 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R19 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R22 2.69055 0.00008 0.00000 0.00007 0.00005 2.69060 R23 2.69058 0.00007 0.00000 -0.00010 -0.00012 2.69046 R24 2.07827 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06816 0.00000 0.00000 0.00073 0.00074 2.06890 A2 2.09643 0.00003 0.00000 0.00032 0.00031 2.09674 A3 2.09118 -0.00003 0.00000 -0.00048 -0.00050 2.09068 A4 1.70798 0.00034 0.00000 -0.00053 -0.00050 1.70748 A5 2.07907 -0.00001 0.00000 -0.00172 -0.00175 2.07732 A6 2.10365 -0.00012 0.00000 0.00037 0.00036 2.10401 A7 1.72891 -0.00002 0.00000 0.00566 0.00567 1.73458 A8 1.64028 -0.00002 0.00000 -0.00124 -0.00129 1.63899 A9 2.02440 0.00000 0.00000 -0.00020 -0.00016 2.02423 A10 1.70793 0.00034 0.00000 0.00003 0.00006 1.70800 A11 2.07909 -0.00001 0.00000 -0.00180 -0.00183 2.07725 A12 2.10366 -0.00013 0.00000 0.00009 0.00008 2.10374 A13 1.72883 -0.00001 0.00000 0.00569 0.00570 1.73453 A14 1.64027 -0.00002 0.00000 -0.00076 -0.00080 1.63947 A15 2.02441 0.00000 0.00000 -0.00028 -0.00025 2.02417 A16 2.06817 -0.00001 0.00000 0.00057 0.00059 2.06876 A17 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A18 2.09643 0.00003 0.00000 0.00038 0.00037 2.09680 A19 1.54359 -0.00001 0.00000 0.00321 0.00317 1.54676 A20 1.86880 -0.00012 0.00000 -0.00147 -0.00146 1.86734 A21 1.80762 0.00078 0.00000 0.00149 0.00161 1.80923 A22 2.22341 -0.00006 0.00000 -0.00576 -0.00570 2.21772 A23 2.01374 0.00004 0.00000 0.00369 0.00380 2.01753 A24 1.90689 -0.00029 0.00000 0.00040 0.00019 1.90708 A25 1.86873 -0.00012 0.00000 -0.00084 -0.00083 1.86790 A26 1.54348 -0.00001 0.00000 0.00405 0.00402 1.54750 A27 1.80758 0.00078 0.00000 0.00157 0.00169 1.80927 A28 2.22348 -0.00006 0.00000 -0.00623 -0.00617 2.21731 A29 1.90692 -0.00029 0.00000 0.00019 -0.00002 1.90690 A30 2.01376 0.00005 0.00000 0.00346 0.00356 2.01732 A31 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92356 A32 1.88501 0.00007 0.00000 0.00079 0.00079 1.88580 A33 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A34 1.83823 0.00000 0.00000 0.00001 0.00001 1.83823 A35 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A36 1.90353 -0.00002 0.00000 0.00129 0.00129 1.90482 A37 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A38 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A39 1.88502 0.00006 0.00000 0.00085 0.00086 1.88588 A40 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A41 1.90354 -0.00002 0.00000 0.00124 0.00124 1.90478 A42 1.83823 0.00000 0.00000 -0.00007 -0.00007 1.83816 A43 1.86418 0.00037 0.00000 0.00224 0.00141 1.86559 A44 1.86417 0.00037 0.00000 0.00226 0.00145 1.86562 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87944 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A47 1.91693 0.00009 0.00000 -0.00188 -0.00171 1.91522 A48 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A49 1.91691 0.00009 0.00000 -0.00172 -0.00155 1.91536 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14596 0.00008 0.00000 -0.00124 -0.00120 -1.14717 D2 -2.97859 -0.00011 0.00000 -0.00711 -0.00709 -2.98568 D3 0.58834 0.00023 0.00000 -0.00296 -0.00296 0.58538 D4 1.74580 0.00005 0.00000 0.00120 0.00122 1.74702 D5 -0.08683 -0.00014 0.00000 -0.00466 -0.00466 -0.09149 D6 -2.80309 0.00020 0.00000 -0.00052 -0.00053 -2.80361 D7 -0.00005 0.00000 0.00000 0.00023 0.00023 0.00018 D8 2.89250 -0.00002 0.00000 0.00258 0.00256 2.89506 D9 -2.89258 0.00002 0.00000 -0.00232 -0.00231 -2.89488 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.04159 -0.00020 0.00000 -0.00516 -0.00514 -3.04673 D12 0.99292 -0.00011 0.00000 0.00011 0.00008 0.99299 D13 -1.02131 -0.00009 0.00000 -0.00041 -0.00026 -1.02157 D14 -0.92453 -0.00012 0.00000 -0.00563 -0.00563 -0.93015 D15 3.10998 -0.00003 0.00000 -0.00036 -0.00041 3.10957 D16 1.09575 -0.00001 0.00000 -0.00088 -0.00075 1.09500 D17 1.11966 -0.00012 0.00000 -0.00519 -0.00516 1.11450 D18 -1.12901 -0.00003 0.00000 0.00008 0.00005 -1.12896 D19 3.13994 -0.00001 0.00000 -0.00044 -0.00029 3.13966 D20 -0.55745 -0.00022 0.00000 0.00321 0.00322 -0.55423 D21 -2.73545 -0.00020 0.00000 0.00530 0.00530 -2.73015 D22 1.54748 -0.00020 0.00000 0.00562 0.00562 1.55310 D23 1.21489 0.00014 0.00000 0.00189 0.00191 1.21680 D24 -0.96310 0.00016 0.00000 0.00398 0.00399 -0.95912 D25 -2.96337 0.00016 0.00000 0.00430 0.00431 -2.95906 D26 2.99677 0.00011 0.00000 0.00760 0.00761 3.00438 D27 0.81877 0.00014 0.00000 0.00968 0.00969 0.82846 D28 -1.18149 0.00013 0.00000 0.01001 0.01001 -1.17148 D29 1.14600 -0.00008 0.00000 0.00135 0.00131 1.14732 D30 -1.74577 -0.00005 0.00000 -0.00088 -0.00090 -1.74668 D31 2.97852 0.00011 0.00000 0.00757 0.00755 2.98607 D32 0.08674 0.00014 0.00000 0.00534 0.00533 0.09207 D33 -0.58827 -0.00023 0.00000 0.00221 0.00221 -0.58606 D34 2.80314 -0.00020 0.00000 -0.00002 -0.00001 2.80313 D35 -0.99297 0.00011 0.00000 0.00048 0.00052 -0.99244 D36 3.04153 0.00020 0.00000 0.00581 0.00579 3.04731 D37 1.02125 0.00009 0.00000 0.00106 0.00092 1.02218 D38 -3.11002 0.00003 0.00000 0.00089 0.00094 -3.10908 D39 0.92448 0.00012 0.00000 0.00621 0.00621 0.93068 D40 -1.09580 0.00001 0.00000 0.00147 0.00134 -1.09445 D41 1.12897 0.00003 0.00000 0.00042 0.00045 1.12943 D42 -1.11972 0.00012 0.00000 0.00574 0.00572 -1.11400 D43 -3.13999 0.00001 0.00000 0.00100 0.00085 -3.13914 D44 2.73544 0.00020 0.00000 -0.00398 -0.00398 2.73146 D45 -1.54748 0.00020 0.00000 -0.00425 -0.00425 -1.55173 D46 0.55743 0.00022 0.00000 -0.00183 -0.00184 0.55559 D47 0.96315 -0.00016 0.00000 -0.00357 -0.00358 0.95957 D48 2.96341 -0.00016 0.00000 -0.00384 -0.00385 2.95956 D49 -1.21487 -0.00014 0.00000 -0.00142 -0.00144 -1.21630 D50 -0.81864 -0.00014 0.00000 -0.00954 -0.00954 -0.82818 D51 1.18162 -0.00014 0.00000 -0.00981 -0.00981 1.17181 D52 -2.99666 -0.00011 0.00000 -0.00739 -0.00740 -3.00406 D53 0.00002 0.00000 0.00000 -0.00034 -0.00034 -0.00032 D54 1.77094 -0.00014 0.00000 0.00147 0.00145 1.77239 D55 -1.94679 -0.00071 0.00000 -0.00183 -0.00188 -1.94867 D56 -1.77105 0.00014 0.00000 -0.00072 -0.00071 -1.77176 D57 -0.00014 0.00000 0.00000 0.00109 0.00109 0.00095 D58 2.56532 -0.00058 0.00000 -0.00221 -0.00224 2.56308 D59 1.94690 0.00071 0.00000 0.00083 0.00088 1.94778 D60 -2.56537 0.00058 0.00000 0.00265 0.00268 -2.56269 D61 0.00009 0.00000 0.00000 -0.00066 -0.00066 -0.00057 D62 1.93534 0.00019 0.00000 0.04162 0.04160 1.97694 D63 -2.69344 0.00058 0.00000 0.04706 0.04711 -2.64633 D64 -0.05162 0.00006 0.00000 0.04240 0.04240 -0.00922 D65 -1.93540 -0.00018 0.00000 -0.04125 -0.04123 -1.97663 D66 0.05148 -0.00006 0.00000 -0.04136 -0.04136 0.01012 D67 2.69351 -0.00058 0.00000 -0.04763 -0.04768 2.64582 D68 0.00000 0.00000 0.00000 -0.00080 -0.00080 -0.00079 D69 2.17079 -0.00007 0.00000 -0.00307 -0.00306 2.16773 D70 -2.09430 -0.00007 0.00000 -0.00300 -0.00300 -2.09730 D71 -2.17081 0.00007 0.00000 0.00151 0.00151 -2.16930 D72 -0.00002 0.00000 0.00000 -0.00076 -0.00076 -0.00078 D73 2.01807 0.00000 0.00000 -0.00070 -0.00069 2.01738 D74 2.09429 0.00007 0.00000 0.00135 0.00134 2.09563 D75 -2.01811 0.00000 0.00000 -0.00092 -0.00092 -2.01904 D76 -0.00001 0.00000 0.00000 -0.00086 -0.00086 -0.00087 D77 0.08252 -0.00009 0.00000 -0.06722 -0.06721 0.01530 D78 2.16447 -0.00022 0.00000 -0.06467 -0.06476 2.09971 D79 -2.00386 -0.00016 0.00000 -0.06500 -0.06490 -2.06877 D80 -0.08247 0.00009 0.00000 0.06683 0.06683 -0.01564 D81 -2.16442 0.00022 0.00000 0.06428 0.06438 -2.10004 D82 2.00393 0.00016 0.00000 0.06451 0.06441 2.06834 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178681 0.001800 NO RMS Displacement 0.023885 0.001200 NO Predicted change in Energy=-9.464746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589528 0.057996 0.065322 2 6 0 -1.940001 0.718584 -1.098354 3 6 0 -1.938914 -2.014488 -1.098202 4 6 0 -1.589054 -1.353494 0.065509 5 1 0 -1.105360 0.598495 0.875274 6 1 0 -1.104532 -1.893484 0.875582 7 6 0 -0.151603 0.043054 -2.394551 8 1 0 -0.508264 0.694431 -3.179825 9 6 0 -0.151890 -1.339259 -2.394312 10 1 0 -0.508192 -1.990426 -3.179958 11 1 0 -1.801554 -3.093196 -1.154655 12 1 0 -1.803017 1.797316 -1.155179 13 6 0 -2.974612 -1.427503 -2.035224 14 1 0 -2.833875 -1.821122 -3.050876 15 1 0 -3.963204 -1.787744 -1.718602 16 6 0 -2.974790 0.130723 -2.035762 17 1 0 -2.833350 0.523712 -3.051566 18 1 0 -3.963763 0.490921 -1.720244 19 8 0 0.955328 0.501423 -1.690918 20 8 0 0.955429 -1.797659 -1.691036 21 6 0 1.657249 -0.648158 -1.229409 22 1 0 2.679889 -0.648100 -1.636965 23 1 0 1.687640 -0.648136 -0.132771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383238 0.000000 3 C 2.402301 2.733072 0.000000 4 C 1.411490 2.402341 1.383307 0.000000 5 H 1.087465 2.146218 3.378920 2.167935 0.000000 6 H 2.167952 3.378953 2.146313 1.087460 2.491979 7 C 2.849356 2.309727 3.018026 3.173091 3.451075 8 H 3.479246 2.526455 3.703802 3.986765 4.099945 9 C 3.173157 3.018537 2.308526 2.848923 3.918442 10 H 3.987124 3.704307 2.526114 3.479512 4.848095 11 H 3.385751 3.814708 1.088882 2.135537 4.270115 12 H 2.135517 1.088879 3.814651 3.385773 2.458990 13 C 2.921893 2.560046 1.515002 2.517603 4.008712 14 H 3.845799 3.325877 2.156682 3.388230 4.925136 15 H 3.496209 3.280204 2.129334 3.001369 4.537577 16 C 2.517696 1.514959 2.560076 2.922072 3.491090 17 H 3.388063 2.156638 3.325373 3.845560 4.290875 18 H 3.002110 2.129364 3.280857 3.497145 3.862480 19 O 3.123667 2.963313 3.880432 3.605500 3.292597 20 O 3.606252 3.881528 2.962378 3.123640 4.071161 21 C 3.566026 3.850372 3.849215 3.565501 3.689965 22 H 4.650190 4.847815 4.846712 4.649717 4.710993 23 H 3.358227 3.995003 3.993854 3.357614 3.220418 6 7 8 9 10 6 H 0.000000 7 C 3.918165 0.000000 8 H 4.847593 1.080812 0.000000 9 C 3.450637 1.382312 2.209055 0.000000 10 H 4.100295 2.208859 2.684857 1.080837 0.000000 11 H 2.459067 3.754430 4.485535 2.708217 2.644001 12 H 4.270114 2.709363 2.644226 3.754966 4.485899 13 C 3.491007 3.203285 3.448998 2.846839 2.776784 14 H 4.291029 3.331741 3.428279 2.802911 2.335408 15 H 3.861733 4.282176 4.498108 3.896645 3.756828 16 C 4.008890 2.847245 2.776760 3.202838 3.448560 17 H 4.924849 2.802582 2.334870 3.330596 3.426913 18 H 4.538601 3.897158 3.756629 4.281857 4.497646 19 O 4.070076 1.389423 2.096711 2.260266 3.250914 20 O 3.292437 2.260238 3.251062 1.389562 2.096719 21 C 3.689072 2.259928 3.208756 2.260001 3.208654 22 H 4.710171 3.011474 3.787760 3.011684 3.787680 23 H 3.219299 2.996032 3.988611 2.996012 3.988580 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542114 0.000000 14 H 2.505895 4.213007 1.098313 0.000000 15 H 2.587464 4.223329 1.098789 1.746841 0.000000 16 C 3.542102 2.219461 1.558227 2.204544 2.181300 17 H 4.212469 2.505980 2.204574 2.344834 2.897619 18 H 4.223852 2.587429 2.181280 2.897028 2.278666 19 O 4.561717 3.094321 4.391324 4.647769 5.425220 20 O 3.093069 4.562895 3.962411 4.025982 4.918720 21 C 4.236404 4.237841 4.765590 4.986359 5.755646 22 H 5.127811 5.129193 5.721840 5.811773 6.740633 23 H 4.381443 4.382948 5.095423 5.507751 5.978763 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098799 1.746805 0.000000 19 O 3.962595 4.025660 4.919189 0.000000 20 O 4.391368 4.647004 5.425578 2.299082 0.000000 21 C 4.765779 4.985881 5.756231 1.423805 1.423729 22 H 5.721975 5.811199 6.741098 2.073264 2.073203 23 H 5.095709 5.507444 5.979621 2.070166 2.070200 21 22 23 21 C 0.000000 22 H 1.100861 0.000000 23 H 1.097059 1.801987 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795682 -0.706378 1.471941 2 6 0 1.092619 -1.366640 0.293285 3 6 0 1.091297 1.366431 0.294179 4 6 0 0.795092 0.705112 1.472507 5 1 0 0.349117 -1.247128 2.303055 6 1 0 0.348082 1.244851 2.304032 7 6 0 -0.753257 -0.690967 -0.919581 8 1 0 -0.432830 -1.342112 -1.720512 9 6 0 -0.753082 0.691346 -0.919005 10 1 0 -0.433147 1.342744 -1.719961 11 1 0 0.951404 2.445139 0.244342 12 1 0 0.953275 -2.445372 0.242512 13 6 0 2.083103 0.779784 -0.689385 14 1 0 1.896021 1.173642 -1.697436 15 1 0 3.085111 1.140045 -0.418222 16 6 0 2.083395 -0.778443 -0.690325 17 1 0 1.895673 -1.171192 -1.698696 18 1 0 3.085796 -1.138620 -0.420466 19 8 0 -1.826803 -1.149622 -0.166168 20 8 0 -1.827113 1.149460 -0.165698 21 6 0 -2.506982 -0.000227 0.327256 22 1 0 -3.547193 -0.000285 -0.033097 23 1 0 -2.487179 -0.000525 1.424136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293804 1.0021342 0.9342922 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8478321822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000224 -0.002193 -0.000082 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276384 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000114189 0.000062518 -0.000087654 2 6 -0.000042969 0.000027228 0.000076822 3 6 -0.000063552 -0.000019215 0.000103647 4 6 -0.000113930 -0.000070395 -0.000109551 5 1 0.000004059 0.000016036 -0.000026309 6 1 0.000006747 -0.000015901 -0.000026950 7 6 0.000066754 -0.000198088 -0.000072031 8 1 -0.000043887 0.000071213 0.000099868 9 6 0.000116976 0.000197785 -0.000103653 10 1 -0.000052512 -0.000073362 0.000109385 11 1 0.000006596 0.000013762 -0.000037199 12 1 -0.000001456 -0.000011684 -0.000031931 13 6 0.000077957 0.000078839 -0.000036953 14 1 -0.000025036 0.000015248 0.000009431 15 1 0.000040936 0.000015372 0.000017060 16 6 0.000060312 -0.000080800 -0.000035031 17 1 -0.000024459 -0.000015215 0.000009947 18 1 0.000042738 -0.000015271 0.000015840 19 8 -0.000039208 -0.000161343 0.000187269 20 8 -0.000070918 0.000155724 0.000189741 21 6 0.000013612 0.000006986 0.000305027 22 1 -0.000007438 0.000000899 -0.000180588 23 1 0.000162867 -0.000000334 -0.000376188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376188 RMS 0.000099697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371131 RMS 0.000069794 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07198 0.07204 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10968 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19001 Eigenvalues --- 0.23517 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33950 0.35271 0.35275 Eigenvalues --- 0.35972 0.36062 0.37483 0.38796 0.39114 Eigenvalues --- 0.41538 0.41723 0.43842 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56188 -0.56180 -0.17449 0.17426 0.15280 D67 R13 D33 D3 D20 1 -0.15267 0.12459 -0.11762 0.11762 -0.11190 RFO step: Lambda0=2.222753286D-07 Lambda=-1.56959091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03954898 RMS(Int)= 0.00176384 Iteration 2 RMS(Cart)= 0.00212756 RMS(Int)= 0.00049989 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00049988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61394 -0.00014 0.00000 0.00056 0.00049 2.61443 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R4 4.36475 0.00002 0.00000 -0.01285 -0.01288 4.35187 R5 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05780 R6 2.86286 -0.00005 0.00000 0.00024 0.00036 2.86322 R7 2.61407 -0.00016 0.00000 -0.00057 -0.00065 2.61342 R8 4.36248 0.00002 0.00000 0.00686 0.00682 4.36930 R9 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05774 R10 2.86294 -0.00006 0.00000 -0.00052 -0.00041 2.86253 R11 2.05500 -0.00001 0.00000 -0.00030 -0.00030 2.05470 R12 2.04244 -0.00002 0.00000 0.00077 0.00077 2.04321 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62563 0.00006 0.00000 0.00125 0.00132 2.62695 R15 2.04249 -0.00002 0.00000 0.00034 0.00034 2.04283 R16 2.62589 0.00004 0.00000 -0.00120 -0.00120 2.62469 R17 2.07551 -0.00002 0.00000 0.00014 0.00014 2.07565 R18 2.07641 -0.00004 0.00000 -0.00009 -0.00009 2.07632 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R21 2.07643 -0.00004 0.00000 -0.00026 -0.00026 2.07617 R22 2.69060 -0.00012 0.00000 -0.00341 -0.00347 2.68713 R23 2.69046 -0.00011 0.00000 -0.00202 -0.00213 2.68833 R24 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 A1 2.06890 0.00000 0.00000 -0.00079 -0.00071 2.06819 A2 2.09674 -0.00003 0.00000 0.00067 0.00063 2.09737 A3 2.09068 0.00002 0.00000 0.00063 0.00058 2.09126 A4 1.70748 0.00006 0.00000 -0.00067 -0.00055 1.70693 A5 2.07732 0.00002 0.00000 -0.00040 -0.00051 2.07682 A6 2.10401 -0.00002 0.00000 -0.00053 -0.00057 2.10344 A7 1.73458 0.00000 0.00000 0.00161 0.00164 1.73621 A8 1.63899 -0.00007 0.00000 0.00430 0.00414 1.64312 A9 2.02423 0.00000 0.00000 -0.00121 -0.00107 2.02316 A10 1.70800 0.00006 0.00000 -0.00527 -0.00515 1.70285 A11 2.07725 0.00002 0.00000 0.00023 0.00012 2.07737 A12 2.10374 -0.00002 0.00000 0.00191 0.00187 2.10561 A13 1.73453 0.00000 0.00000 0.00177 0.00181 1.73634 A14 1.63947 -0.00007 0.00000 0.00005 -0.00012 1.63935 A15 2.02417 0.00000 0.00000 -0.00062 -0.00047 2.02370 A16 2.06876 0.00001 0.00000 0.00047 0.00055 2.06931 A17 2.09071 0.00002 0.00000 0.00032 0.00026 2.09097 A18 2.09680 -0.00003 0.00000 0.00012 0.00008 2.09688 A19 1.54676 -0.00014 0.00000 0.00238 0.00227 1.54903 A20 1.86734 0.00000 0.00000 0.00260 0.00261 1.86994 A21 1.80923 0.00018 0.00000 -0.00656 -0.00602 1.80321 A22 2.21772 0.00008 0.00000 -0.00095 -0.00072 2.21700 A23 2.01753 -0.00004 0.00000 0.00309 0.00356 2.02110 A24 1.90708 -0.00006 0.00000 -0.00154 -0.00240 1.90467 A25 1.86790 0.00000 0.00000 -0.00240 -0.00237 1.86553 A26 1.54750 -0.00014 0.00000 -0.00435 -0.00445 1.54305 A27 1.80927 0.00017 0.00000 -0.00707 -0.00655 1.80272 A28 2.21731 0.00009 0.00000 0.00264 0.00286 2.22017 A29 1.90690 -0.00005 0.00000 0.00011 -0.00082 1.90608 A30 2.01732 -0.00004 0.00000 0.00502 0.00547 2.02279 A31 1.92356 0.00002 0.00000 -0.00029 -0.00027 1.92328 A32 1.88580 -0.00003 0.00000 0.00044 0.00046 1.88625 A33 1.96897 0.00002 0.00000 0.00002 -0.00004 1.96894 A34 1.83823 0.00001 0.00000 -0.00043 -0.00043 1.83780 A35 1.93701 -0.00001 0.00000 0.00010 0.00015 1.93715 A36 1.90482 0.00000 0.00000 0.00014 0.00013 1.90495 A37 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A38 1.92354 0.00002 0.00000 -0.00013 -0.00011 1.92343 A39 1.88588 -0.00002 0.00000 -0.00036 -0.00035 1.88553 A40 1.93704 -0.00001 0.00000 -0.00022 -0.00018 1.93686 A41 1.90478 0.00000 0.00000 0.00048 0.00047 1.90525 A42 1.83816 0.00001 0.00000 0.00025 0.00024 1.83840 A43 1.86559 0.00010 0.00000 0.00185 -0.00151 1.86408 A44 1.86562 0.00011 0.00000 0.00160 -0.00193 1.86369 A45 1.87944 -0.00010 0.00000 0.00054 -0.00217 1.87728 A46 1.91550 -0.00001 0.00000 0.00210 0.00274 1.91823 A47 1.91522 0.00006 0.00000 -0.00132 -0.00061 1.91461 A48 1.91551 -0.00001 0.00000 0.00205 0.00269 1.91819 A49 1.91536 0.00006 0.00000 -0.00266 -0.00195 1.91341 A50 1.92233 0.00000 0.00000 -0.00068 -0.00072 1.92162 D1 -1.14717 0.00004 0.00000 -0.00247 -0.00233 -1.14950 D2 -2.98568 0.00000 0.00000 -0.00384 -0.00378 -2.98945 D3 0.58538 0.00000 0.00000 0.00208 0.00209 0.58748 D4 1.74702 0.00003 0.00000 -0.00006 0.00003 1.74705 D5 -0.09149 -0.00001 0.00000 -0.00142 -0.00141 -0.09290 D6 -2.80361 -0.00002 0.00000 0.00450 0.00445 -2.79916 D7 0.00018 0.00000 0.00000 -0.00167 -0.00168 -0.00149 D8 2.89506 -0.00002 0.00000 0.00241 0.00236 2.89742 D9 -2.89488 0.00002 0.00000 -0.00409 -0.00404 -2.89892 D10 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -3.04673 0.00001 0.00000 -0.00060 -0.00053 -3.04726 D12 0.99299 -0.00003 0.00000 -0.00102 -0.00118 0.99182 D13 -1.02157 -0.00005 0.00000 0.00261 0.00318 -1.01839 D14 -0.93015 0.00004 0.00000 -0.00079 -0.00079 -0.93094 D15 3.10957 0.00000 0.00000 -0.00120 -0.00143 3.10813 D16 1.09500 -0.00001 0.00000 0.00243 0.00292 1.09792 D17 1.11450 0.00003 0.00000 -0.00082 -0.00070 1.11380 D18 -1.12896 -0.00001 0.00000 -0.00124 -0.00134 -1.13031 D19 3.13966 -0.00002 0.00000 0.00239 0.00301 -3.14052 D20 -0.55423 0.00000 0.00000 -0.00532 -0.00529 -0.55952 D21 -2.73015 -0.00001 0.00000 -0.00493 -0.00493 -2.73508 D22 1.55310 -0.00001 0.00000 -0.00496 -0.00497 1.54813 D23 1.21680 0.00002 0.00000 -0.00356 -0.00350 1.21330 D24 -0.95912 0.00002 0.00000 -0.00318 -0.00314 -0.96226 D25 -2.95906 0.00001 0.00000 -0.00321 -0.00318 -2.96223 D26 3.00438 -0.00001 0.00000 0.00024 0.00028 3.00465 D27 0.82846 -0.00002 0.00000 0.00063 0.00063 0.82909 D28 -1.17148 -0.00002 0.00000 0.00060 0.00060 -1.17088 D29 1.14732 -0.00004 0.00000 0.00134 0.00119 1.14851 D30 -1.74668 -0.00003 0.00000 -0.00279 -0.00289 -1.74956 D31 2.98607 0.00000 0.00000 0.00027 0.00021 2.98627 D32 0.09207 0.00001 0.00000 -0.00386 -0.00387 0.08820 D33 -0.58606 0.00000 0.00000 0.00410 0.00409 -0.58197 D34 2.80313 0.00002 0.00000 -0.00003 0.00001 2.80314 D35 -0.99244 0.00003 0.00000 -0.00401 -0.00385 -0.99629 D36 3.04731 -0.00001 0.00000 -0.00469 -0.00475 3.04256 D37 1.02218 0.00005 0.00000 -0.00810 -0.00868 1.01349 D38 -3.10908 0.00000 0.00000 -0.00325 -0.00302 -3.11209 D39 0.93068 -0.00004 0.00000 -0.00393 -0.00393 0.92676 D40 -1.09445 0.00002 0.00000 -0.00734 -0.00786 -1.10231 D41 1.12943 0.00001 0.00000 -0.00292 -0.00281 1.12662 D42 -1.11400 -0.00003 0.00000 -0.00360 -0.00371 -1.11772 D43 -3.13914 0.00003 0.00000 -0.00701 -0.00764 3.13640 D44 2.73146 0.00001 0.00000 -0.00716 -0.00716 2.72430 D45 -1.55173 0.00001 0.00000 -0.00758 -0.00757 -1.55930 D46 0.55559 0.00000 0.00000 -0.00709 -0.00712 0.54847 D47 0.95957 -0.00002 0.00000 -0.00135 -0.00139 0.95819 D48 2.95956 -0.00002 0.00000 -0.00177 -0.00179 2.95777 D49 -1.21630 -0.00003 0.00000 -0.00128 -0.00134 -1.21765 D50 -0.82818 0.00002 0.00000 -0.00327 -0.00328 -0.83146 D51 1.17181 0.00002 0.00000 -0.00369 -0.00369 1.16812 D52 -3.00406 0.00001 0.00000 -0.00320 -0.00323 -3.00729 D53 -0.00032 0.00000 0.00000 0.00294 0.00293 0.00261 D54 1.77239 -0.00015 0.00000 -0.00365 -0.00367 1.76872 D55 -1.94867 -0.00017 0.00000 0.01227 0.01205 -1.93662 D56 -1.77176 0.00014 0.00000 -0.00197 -0.00195 -1.77371 D57 0.00095 -0.00001 0.00000 -0.00855 -0.00855 -0.00760 D58 2.56308 -0.00003 0.00000 0.00736 0.00717 2.57025 D59 1.94778 0.00018 0.00000 -0.00409 -0.00386 1.94392 D60 -2.56269 0.00003 0.00000 -0.01067 -0.01046 -2.57315 D61 -0.00057 0.00001 0.00000 0.00525 0.00526 0.00469 D62 1.97694 0.00013 0.00000 0.08119 0.08103 2.05798 D63 -2.64633 0.00005 0.00000 0.08151 0.08162 -2.56471 D64 -0.00922 0.00006 0.00000 0.08208 0.08199 0.07277 D65 -1.97663 -0.00013 0.00000 -0.08423 -0.08405 -2.06068 D66 0.01012 -0.00007 0.00000 -0.09038 -0.09027 -0.08015 D67 2.64582 -0.00005 0.00000 -0.07714 -0.07719 2.56863 D68 -0.00079 0.00000 0.00000 0.00727 0.00727 0.00648 D69 2.16773 0.00003 0.00000 0.00694 0.00695 2.17468 D70 -2.09730 0.00002 0.00000 0.00740 0.00742 -2.08988 D71 -2.16930 -0.00003 0.00000 0.00756 0.00755 -2.16176 D72 -0.00078 0.00000 0.00000 0.00722 0.00722 0.00644 D73 2.01738 0.00000 0.00000 0.00769 0.00769 2.02507 D74 2.09563 -0.00002 0.00000 0.00793 0.00791 2.10354 D75 -2.01904 0.00000 0.00000 0.00760 0.00759 -2.01144 D76 -0.00087 0.00000 0.00000 0.00806 0.00806 0.00719 D77 0.01530 -0.00010 0.00000 -0.13642 -0.13632 -0.12102 D78 2.09971 -0.00019 0.00000 -0.13243 -0.13281 1.96690 D79 -2.06877 -0.00016 0.00000 -0.13277 -0.13235 -2.20112 D80 -0.01564 0.00011 0.00000 0.13953 0.13944 0.12380 D81 -2.10004 0.00019 0.00000 0.13552 0.13590 -1.96415 D82 2.06834 0.00016 0.00000 0.13674 0.13632 2.20467 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301226 0.001800 NO RMS Displacement 0.039434 0.001200 NO Predicted change in Energy=-9.047472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617245 0.056777 0.072010 2 6 0 -1.951240 0.717083 -1.096965 3 6 0 -1.957506 -2.015556 -1.094346 4 6 0 -1.619754 -1.354519 0.072505 5 1 0 -1.144763 0.596900 0.888814 6 1 0 -1.149092 -1.895496 0.889846 7 6 0 -0.149451 0.042563 -2.362653 8 1 0 -0.493026 0.692625 -3.155375 9 6 0 -0.146060 -1.339732 -2.362370 10 1 0 -0.491545 -1.994422 -3.150164 11 1 0 -1.821849 -3.094627 -1.148482 12 1 0 -1.814599 1.796054 -1.151206 13 6 0 -2.976920 -1.426997 -2.047746 14 1 0 -2.818633 -1.819051 -3.061497 15 1 0 -3.970890 -1.787818 -1.749307 16 6 0 -2.977000 0.130914 -2.045595 17 1 0 -2.825276 0.525466 -3.059322 18 1 0 -3.968657 0.491084 -1.739077 19 8 0 0.942632 0.500946 -1.634861 20 8 0 0.943365 -1.793919 -1.630258 21 6 0 1.693914 -0.645098 -1.255182 22 1 0 2.666583 -0.645754 -1.775278 23 1 0 1.847042 -0.643540 -0.170212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383495 0.000000 3 C 2.402234 2.732648 0.000000 4 C 1.411299 2.401890 1.382963 0.000000 5 H 1.087263 2.146664 3.379113 2.167952 0.000000 6 H 2.167808 3.378820 2.145919 1.087302 2.492400 7 C 2.842922 2.302909 3.018860 3.169167 3.445283 8 H 3.476231 2.522705 3.704968 3.984911 4.097486 9 C 3.168727 3.015032 2.312133 2.846157 3.913841 10 H 3.982088 3.701162 2.525050 3.473892 4.843035 11 H 3.385678 3.814254 1.088912 2.135328 4.270409 12 H 2.135483 1.088940 3.814712 3.385490 2.459336 13 C 2.922956 2.559900 1.514787 2.518455 4.009532 14 H 3.844598 3.323211 2.156349 3.387487 4.923781 15 H 3.501339 3.283149 2.129450 3.005759 4.542418 16 C 2.517674 1.515149 2.559605 2.921468 3.490701 17 H 3.388842 2.156734 3.327304 3.846553 4.291504 18 H 2.999634 2.129168 3.277751 3.493627 3.858937 19 O 3.108643 2.951363 3.877594 3.594951 3.276486 20 O 3.588804 3.868885 2.958273 3.108384 4.052409 21 C 3.635635 3.894575 3.903446 3.639564 3.767939 22 H 4.717755 4.862276 4.870547 4.721158 4.813309 23 H 3.542654 4.139699 4.148618 3.547263 3.407510 6 7 8 9 10 6 H 0.000000 7 C 3.915878 0.000000 8 H 4.846917 1.081218 0.000000 9 C 3.448457 1.382299 2.209008 0.000000 10 H 4.094366 2.210545 2.687052 1.081017 0.000000 11 H 2.458719 3.756739 4.487390 2.713200 2.643273 12 H 4.270402 2.704635 2.642121 3.752878 4.484865 13 C 3.491403 3.202086 3.448096 2.849626 2.777478 14 H 4.290260 3.328442 3.424292 2.803778 2.335371 15 H 3.865136 4.281341 4.497239 3.899481 3.756452 16 C 4.008042 2.846641 2.777996 3.205834 3.451755 17 H 4.926112 2.806882 2.340205 3.338099 3.435752 18 H 4.533977 3.895684 3.758528 4.283997 4.501024 19 O 4.061082 1.390123 2.099956 2.258897 3.252671 20 O 3.277136 2.259051 3.251476 1.388928 2.099829 21 C 3.774562 2.257734 3.191072 2.256964 3.191843 22 H 4.819141 2.957843 3.698520 2.955883 3.699053 23 H 3.415836 3.043602 4.021498 3.043468 4.021689 11 12 13 14 15 11 H 0.000000 12 H 4.890688 0.000000 13 C 2.218976 3.541586 0.000000 14 H 2.506053 4.210259 1.098386 0.000000 15 H 2.585947 4.225098 1.098742 1.746572 0.000000 16 C 3.541652 2.218964 1.557913 2.204427 2.181086 17 H 4.214648 2.505348 2.204177 2.344527 2.894798 18 H 4.220772 2.586216 2.181251 2.899667 2.278925 19 O 4.561477 3.084404 4.387519 4.643791 5.421645 20 O 3.093600 4.552336 3.959490 4.025135 4.915701 21 C 4.286277 4.275476 4.801688 5.000402 5.799998 22 H 5.151299 5.141292 5.703833 5.754875 6.735060 23 H 4.519469 4.507946 5.235413 5.613366 6.136061 16 17 18 19 20 16 C 0.000000 17 H 1.098333 0.000000 18 H 1.098662 1.746869 0.000000 19 O 3.958427 4.028253 4.912405 0.000000 20 O 4.387112 4.650207 5.418583 2.294870 0.000000 21 C 4.800457 5.004820 5.795669 1.421970 1.422601 22 H 5.703185 5.760299 6.732023 2.075246 2.075764 23 H 5.233376 5.616412 6.129524 2.067124 2.066818 21 22 23 21 C 0.000000 22 H 1.102990 0.000000 23 H 1.095724 1.802190 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808494 -0.700889 1.472787 2 6 0 1.094645 -1.365542 0.293629 3 6 0 1.104778 1.367078 0.286846 4 6 0 0.812967 0.710396 1.468455 5 1 0 0.368252 -1.237606 2.309604 6 1 0 0.376056 1.254770 2.302116 7 6 0 -0.755304 -0.692468 -0.901380 8 1 0 -0.444547 -1.345653 -1.705004 9 6 0 -0.756775 0.689824 -0.905591 10 1 0 -0.442113 1.341395 -1.708735 11 1 0 0.968557 2.446169 0.234555 12 1 0 0.954459 -2.444478 0.248498 13 6 0 2.084506 0.773845 -0.704511 14 1 0 1.886416 1.162799 -1.712442 15 1 0 3.090095 1.134143 -0.447195 16 6 0 2.082524 -0.784049 -0.697147 17 1 0 1.889907 -1.181705 -1.702684 18 1 0 3.085130 -1.144707 -0.429254 19 8 0 -1.818093 -1.146802 -0.129046 20 8 0 -1.815477 1.148064 -0.132101 21 6 0 -2.552038 0.001619 0.276480 22 1 0 -3.544693 0.002034 -0.204375 23 1 0 -2.661732 0.003863 1.366697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399310 0.9974960 0.9284087 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5630251503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001714 -0.000520 0.000658 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422645 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091650 0.000213393 -0.000223895 2 6 -0.000107243 0.000016403 0.000238365 3 6 0.000069633 -0.000086191 0.000043622 4 6 -0.000122205 -0.000158523 -0.000049387 5 1 0.000146217 -0.000006386 -0.000065005 6 1 0.000122554 0.000002443 -0.000059075 7 6 0.000120149 0.000050745 -0.000706601 8 1 -0.000229425 -0.000006446 0.000118607 9 6 -0.000364597 -0.000038584 -0.000475838 10 1 -0.000161034 0.000026992 0.000045897 11 1 0.000000221 0.000004410 0.000010163 12 1 0.000071019 -0.000020697 -0.000034611 13 6 0.000132487 0.000084162 -0.000061551 14 1 0.000009835 0.000022443 0.000008694 15 1 0.000014065 -0.000024644 0.000030697 16 6 0.000281064 -0.000061901 -0.000073407 17 1 0.000006040 -0.000020925 0.000002635 18 1 -0.000002178 0.000022318 0.000036376 19 8 0.000004383 0.000505290 0.000796612 20 8 0.000357819 -0.000433400 0.000782836 21 6 0.000053434 -0.000088657 0.000167051 22 1 -0.000221344 -0.000015516 -0.000313970 23 1 -0.000089244 0.000013273 -0.000218215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796612 RMS 0.000223124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540473 RMS 0.000108864 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00013 0.00027 0.00192 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09507 0.10038 0.10656 0.10963 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18627 0.18990 Eigenvalues --- 0.23389 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35270 0.35274 Eigenvalues --- 0.35972 0.36062 0.37399 0.38795 0.39101 Eigenvalues --- 0.41535 0.41662 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56184 0.56163 0.17477 -0.17476 -0.15260 D67 R13 D33 D3 D46 1 0.15212 -0.12435 0.11773 -0.11761 -0.11201 RFO step: Lambda0=4.649406332D-09 Lambda=-4.90664993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06063800 RMS(Int)= 0.02687771 Iteration 2 RMS(Cart)= 0.03611753 RMS(Int)= 0.00368768 Iteration 3 RMS(Cart)= 0.00183208 RMS(Int)= 0.00329863 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329863 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 -0.00022 0.00000 -0.00509 -0.00544 2.60899 R2 2.66697 0.00019 0.00000 -0.00036 -0.00113 2.66584 R3 2.05463 0.00001 0.00000 -0.00048 -0.00048 2.05415 R4 4.35187 -0.00028 0.00000 0.04549 0.04507 4.39694 R5 2.05780 -0.00001 0.00000 -0.00013 -0.00013 2.05767 R6 2.86322 -0.00012 0.00000 -0.00336 -0.00265 2.86057 R7 2.61342 -0.00009 0.00000 0.00286 0.00248 2.61590 R8 4.36930 -0.00028 0.00000 -0.08369 -0.08394 4.28536 R9 2.05774 0.00000 0.00000 0.00037 0.00037 2.05812 R10 2.86253 -0.00007 0.00000 0.00186 0.00263 2.86516 R11 2.05470 0.00001 0.00000 -0.00108 -0.00108 2.05363 R12 2.04321 -0.00002 0.00000 -0.00026 -0.00026 2.04295 R13 2.61217 0.00021 0.00000 0.00162 0.00124 2.61341 R14 2.62695 0.00034 0.00000 -0.00205 -0.00241 2.62454 R15 2.04283 0.00000 0.00000 0.00262 0.00262 2.04545 R16 2.62469 0.00054 0.00000 0.01533 0.01618 2.64088 R17 2.07565 -0.00001 0.00000 -0.00007 -0.00007 2.07558 R18 2.07632 0.00000 0.00000 -0.00051 -0.00051 2.07581 R19 2.94403 0.00002 0.00000 -0.00046 0.00145 2.94548 R20 2.07555 -0.00001 0.00000 0.00040 0.00040 2.07595 R21 2.07617 0.00002 0.00000 0.00074 0.00074 2.07692 R22 2.68713 0.00013 0.00000 0.00044 -0.00067 2.68646 R23 2.68833 0.00001 0.00000 -0.00955 -0.00967 2.67865 R24 2.08435 -0.00005 0.00000 0.00871 0.00871 2.09306 R25 2.07062 -0.00023 0.00000 -0.00669 -0.00669 2.06392 A1 2.06819 0.00004 0.00000 0.00395 0.00450 2.07270 A2 2.09737 -0.00004 0.00000 -0.00161 -0.00187 2.09550 A3 2.09126 0.00000 0.00000 -0.00157 -0.00193 2.08932 A4 1.70693 -0.00003 0.00000 -0.02512 -0.02437 1.68255 A5 2.07682 0.00001 0.00000 0.00163 0.00081 2.07763 A6 2.10344 0.00001 0.00000 0.00980 0.00920 2.11264 A7 1.73621 -0.00002 0.00000 -0.00023 0.00005 1.73627 A8 1.64312 -0.00005 0.00000 -0.00637 -0.00739 1.63574 A9 2.02316 0.00003 0.00000 0.00229 0.00313 2.02630 A10 1.70285 -0.00004 0.00000 0.00405 0.00478 1.70763 A11 2.07737 0.00001 0.00000 -0.00303 -0.00364 2.07373 A12 2.10561 -0.00002 0.00000 -0.00380 -0.00431 2.10130 A13 1.73634 0.00002 0.00000 0.00152 0.00174 1.73808 A14 1.63935 -0.00005 0.00000 0.01766 0.01667 1.65602 A15 2.02370 0.00004 0.00000 -0.00273 -0.00189 2.02182 A16 2.06931 -0.00001 0.00000 -0.00413 -0.00364 2.06567 A17 2.09097 0.00002 0.00000 0.00060 0.00026 2.09123 A18 2.09688 -0.00003 0.00000 0.00142 0.00117 2.09804 A19 1.54903 -0.00003 0.00000 -0.02384 -0.02392 1.52511 A20 1.86994 0.00000 0.00000 -0.01576 -0.01542 1.85452 A21 1.80321 -0.00022 0.00000 -0.03208 -0.02854 1.77467 A22 2.21700 0.00000 0.00000 0.01572 0.01623 2.23322 A23 2.02110 0.00005 0.00000 0.02353 0.02583 2.04693 A24 1.90467 0.00008 0.00000 0.00111 -0.00575 1.89893 A25 1.86553 0.00002 0.00000 0.01765 0.01765 1.88318 A26 1.54305 0.00000 0.00000 0.01976 0.01938 1.56243 A27 1.80272 -0.00016 0.00000 -0.02439 -0.02029 1.78244 A28 2.22017 -0.00002 0.00000 -0.00825 -0.00734 2.21283 A29 1.90608 0.00003 0.00000 -0.01076 -0.01624 1.88984 A30 2.02279 0.00006 0.00000 0.01054 0.01348 2.03628 A31 1.92328 0.00000 0.00000 -0.00116 -0.00105 1.92223 A32 1.88625 -0.00003 0.00000 -0.00110 -0.00101 1.88524 A33 1.96894 0.00002 0.00000 -0.00032 -0.00065 1.96829 A34 1.83780 0.00001 0.00000 0.00192 0.00187 1.83967 A35 1.93715 0.00000 0.00000 -0.00116 -0.00092 1.93623 A36 1.90495 0.00000 0.00000 0.00202 0.00198 1.90693 A37 1.96893 0.00005 0.00000 0.00012 -0.00029 1.96864 A38 1.92343 0.00000 0.00000 -0.00089 -0.00077 1.92266 A39 1.88553 -0.00005 0.00000 0.00239 0.00253 1.88806 A40 1.93686 -0.00001 0.00000 0.00078 0.00104 1.93790 A41 1.90525 -0.00001 0.00000 -0.00059 -0.00060 1.90465 A42 1.83840 0.00002 0.00000 -0.00191 -0.00198 1.83643 A43 1.86408 -0.00026 0.00000 -0.01885 -0.04215 1.82193 A44 1.86369 -0.00028 0.00000 -0.01565 -0.03649 1.82720 A45 1.87728 0.00041 0.00000 -0.00681 -0.02507 1.85221 A46 1.91823 -0.00017 0.00000 0.00498 0.00891 1.92715 A47 1.91461 -0.00014 0.00000 -0.01037 -0.00528 1.90933 A48 1.91819 -0.00018 0.00000 0.00516 0.00902 1.92721 A49 1.91341 -0.00014 0.00000 -0.00072 0.00434 1.91775 A50 1.92162 0.00022 0.00000 0.00738 0.00711 1.92872 D1 -1.14950 -0.00002 0.00000 -0.00371 -0.00267 -1.15217 D2 -2.98945 0.00002 0.00000 0.01147 0.01185 -2.97760 D3 0.58748 -0.00010 0.00000 -0.02452 -0.02458 0.56290 D4 1.74705 -0.00006 0.00000 -0.00041 0.00030 1.74735 D5 -0.09290 -0.00002 0.00000 0.01477 0.01483 -0.07808 D6 -2.79916 -0.00014 0.00000 -0.02122 -0.02161 -2.82076 D7 -0.00149 0.00002 0.00000 0.01427 0.01426 0.01277 D8 2.89742 -0.00004 0.00000 0.00478 0.00448 2.90191 D9 -2.89892 0.00006 0.00000 0.01099 0.01129 -2.88763 D10 -0.00001 0.00000 0.00000 0.00150 0.00152 0.00151 D11 -3.04726 -0.00001 0.00000 0.02119 0.02137 -3.02588 D12 0.99182 0.00000 0.00000 0.01681 0.01572 1.00754 D13 -1.01839 0.00001 0.00000 0.03647 0.04026 -0.97813 D14 -0.93094 -0.00002 0.00000 0.01585 0.01565 -0.91529 D15 3.10813 -0.00001 0.00000 0.01147 0.01000 3.11814 D16 1.09792 0.00001 0.00000 0.03113 0.03454 1.13246 D17 1.11380 0.00000 0.00000 0.01673 0.01723 1.13103 D18 -1.13031 0.00001 0.00000 0.01235 0.01158 -1.11873 D19 -3.14052 0.00002 0.00000 0.03201 0.03612 -3.10440 D20 -0.55952 0.00009 0.00000 0.03643 0.03667 -0.52285 D21 -2.73508 0.00007 0.00000 0.03598 0.03611 -2.69897 D22 1.54813 0.00007 0.00000 0.03740 0.03746 1.58559 D23 1.21330 0.00002 0.00000 0.00484 0.00505 1.21836 D24 -0.96226 0.00000 0.00000 0.00440 0.00449 -0.95777 D25 -2.96223 0.00000 0.00000 0.00581 0.00585 -2.95639 D26 3.00465 -0.00003 0.00000 0.00172 0.00187 3.00652 D27 0.82909 -0.00005 0.00000 0.00128 0.00131 0.83040 D28 -1.17088 -0.00004 0.00000 0.00269 0.00266 -1.16822 D29 1.14851 -0.00001 0.00000 0.00795 0.00707 1.15558 D30 -1.74956 0.00004 0.00000 0.01759 0.01702 -1.73255 D31 2.98627 -0.00001 0.00000 0.01135 0.01098 2.99725 D32 0.08820 0.00004 0.00000 0.02099 0.02093 0.10913 D33 -0.58197 0.00008 0.00000 -0.01462 -0.01463 -0.59661 D34 2.80314 0.00013 0.00000 -0.00498 -0.00469 2.79846 D35 -0.99629 0.00001 0.00000 0.00767 0.00881 -0.98748 D36 3.04256 0.00003 0.00000 0.00557 0.00516 3.04772 D37 1.01349 -0.00002 0.00000 -0.00814 -0.01154 1.00195 D38 -3.11209 0.00000 0.00000 0.00933 0.01083 -3.10126 D39 0.92676 0.00003 0.00000 0.00723 0.00719 0.93395 D40 -1.10231 -0.00003 0.00000 -0.00648 -0.00951 -1.11182 D41 1.12662 -0.00003 0.00000 0.00795 0.00866 1.13528 D42 -1.11772 -0.00001 0.00000 0.00585 0.00502 -1.11270 D43 3.13640 -0.00006 0.00000 -0.00786 -0.01168 3.12472 D44 2.72430 -0.00007 0.00000 0.02449 0.02445 2.74875 D45 -1.55930 -0.00007 0.00000 0.02555 0.02557 -1.53374 D46 0.54847 -0.00008 0.00000 0.02713 0.02695 0.57541 D47 0.95819 0.00002 0.00000 0.00952 0.00938 0.96757 D48 2.95777 0.00001 0.00000 0.01059 0.01049 2.96826 D49 -1.21765 0.00001 0.00000 0.01217 0.01187 -1.20577 D50 -0.83146 0.00001 0.00000 -0.00078 -0.00082 -0.83228 D51 1.16812 0.00001 0.00000 0.00028 0.00029 1.16841 D52 -3.00729 0.00000 0.00000 0.00186 0.00167 -3.00562 D53 0.00261 0.00001 0.00000 -0.01424 -0.01425 -0.01164 D54 1.76872 0.00001 0.00000 0.02311 0.02302 1.79175 D55 -1.93662 0.00017 0.00000 0.01020 0.00816 -1.92846 D56 -1.77371 0.00005 0.00000 0.02339 0.02337 -1.75034 D57 -0.00760 0.00005 0.00000 0.06075 0.06064 0.05305 D58 2.57025 0.00021 0.00000 0.04784 0.04578 2.61603 D59 1.94392 -0.00021 0.00000 -0.05857 -0.05687 1.88705 D60 -2.57315 -0.00022 0.00000 -0.02122 -0.01959 -2.59275 D61 0.00469 -0.00006 0.00000 -0.03413 -0.03446 -0.02977 D62 2.05798 0.00004 0.00000 0.21114 0.20797 2.26595 D63 -2.56471 -0.00010 0.00000 0.17419 0.17245 -2.39226 D64 0.07277 0.00011 0.00000 0.24407 0.24084 0.31361 D65 -2.06068 0.00001 0.00000 -0.19422 -0.19175 -2.25243 D66 -0.08015 -0.00003 0.00000 -0.19035 -0.18777 -0.26792 D67 2.56863 0.00008 0.00000 -0.20742 -0.20718 2.36145 D68 0.00648 -0.00001 0.00000 -0.03567 -0.03564 -0.02916 D69 2.17468 0.00002 0.00000 -0.03615 -0.03607 2.13860 D70 -2.08988 0.00002 0.00000 -0.03837 -0.03823 -2.12811 D71 -2.16176 -0.00002 0.00000 -0.03301 -0.03306 -2.19482 D72 0.00644 0.00001 0.00000 -0.03348 -0.03349 -0.02705 D73 2.02507 0.00001 0.00000 -0.03571 -0.03565 1.98942 D74 2.10354 -0.00004 0.00000 -0.03588 -0.03598 2.06756 D75 -2.01144 -0.00001 0.00000 -0.03635 -0.03641 -2.04785 D76 0.00719 0.00000 0.00000 -0.03857 -0.03857 -0.03138 D77 -0.12102 -0.00016 0.00000 -0.35859 -0.35681 -0.47783 D78 1.96690 -0.00023 0.00000 -0.35359 -0.35591 1.61099 D79 -2.20112 -0.00016 0.00000 -0.34790 -0.34478 -2.54590 D80 0.12380 0.00013 0.00000 0.33838 0.33677 0.46056 D81 -1.96415 0.00019 0.00000 0.33350 0.33594 -1.62821 D82 2.20467 0.00012 0.00000 0.32154 0.31840 2.52306 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.635782 0.001800 NO RMS Displacement 0.093365 0.001200 NO Predicted change in Energy=-4.882347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684255 0.063117 0.085593 2 6 0 -1.999789 0.724872 -1.084290 3 6 0 -1.963027 -2.007243 -1.096380 4 6 0 -1.672012 -1.347533 0.085276 5 1 0 -1.236296 0.605562 0.914252 6 1 0 -1.216545 -1.884169 0.913259 7 6 0 -0.125542 0.042201 -2.282189 8 1 0 -0.446837 0.709813 -3.069464 9 6 0 -0.146177 -1.340596 -2.278397 10 1 0 -0.449853 -1.986541 -3.092111 11 1 0 -1.823819 -3.086407 -1.143140 12 1 0 -1.861850 1.803783 -1.134958 13 6 0 -2.970318 -1.428010 -2.070369 14 1 0 -2.793075 -1.825673 -3.078744 15 1 0 -3.966873 -1.791062 -1.784521 16 6 0 -2.973921 0.130641 -2.078971 17 1 0 -2.771324 0.519844 -3.086084 18 1 0 -3.981895 0.489851 -1.828209 19 8 0 0.906724 0.476690 -1.460881 20 8 0 0.906649 -1.792491 -1.478190 21 6 0 1.745810 -0.661686 -1.315878 22 1 0 2.540775 -0.656495 -2.087096 23 1 0 2.183483 -0.664584 -0.315231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380619 0.000000 3 C 2.400243 2.732389 0.000000 4 C 1.410703 2.402121 1.384275 0.000000 5 H 1.087009 2.142738 3.376022 2.166017 0.000000 6 H 2.166958 3.377984 2.147332 1.086732 2.489810 7 C 2.834858 2.326758 2.997117 3.150844 3.430508 8 H 3.450189 2.520477 3.684330 3.960570 4.062524 9 C 3.150324 3.021246 2.267714 2.813391 3.894726 10 H 3.977769 3.712871 2.504609 3.463783 4.836159 11 H 3.383602 3.815793 1.089109 2.134416 4.267162 12 H 2.133355 1.088873 3.812565 3.384642 2.454855 13 C 2.919861 2.559136 1.516180 2.517713 4.006271 14 H 3.848381 3.333531 2.156783 3.390637 4.927319 15 H 3.485061 3.269505 2.129712 2.993200 4.525840 16 C 2.520543 1.513748 2.560848 2.926419 3.493461 17 H 3.383763 2.155106 3.316389 3.840977 4.285597 18 H 3.020577 2.130115 3.293460 3.517522 3.882369 19 O 3.045620 2.941298 3.812906 3.516855 3.201624 20 O 3.549857 3.865185 2.902919 3.048263 4.008322 21 C 3.775554 4.000711 3.951477 3.757010 3.933491 22 H 4.805133 4.850827 4.805234 4.790022 4.986697 23 H 3.955958 4.474573 4.427920 3.935946 3.849648 6 7 8 9 10 6 H 0.000000 7 C 3.887426 0.000000 8 H 4.814902 1.081082 0.000000 9 C 3.409960 1.382955 2.218189 0.000000 10 H 4.079374 2.208380 2.696451 1.082403 0.000000 11 H 2.458238 3.737614 4.474158 2.674162 2.626018 12 H 4.267623 2.726551 2.634644 3.760067 4.493411 13 C 3.490822 3.209226 3.454914 2.833141 2.776446 14 H 4.292430 3.352489 3.454506 2.807477 2.348775 15 H 3.853699 4.285364 4.505120 3.878731 3.757317 16 C 4.012639 2.856988 2.775369 3.193813 3.446713 17 H 4.918472 2.806163 2.332296 3.317377 3.416318 18 H 4.560568 3.908701 3.753096 4.273866 4.495029 19 O 3.964652 1.388849 2.115186 2.253765 3.250957 20 O 3.199279 2.253426 3.259694 1.397492 2.117191 21 C 3.903724 2.220625 3.124704 2.228671 3.119484 22 H 4.962537 2.763238 3.428946 2.779263 3.423877 23 H 3.815333 3.114493 4.048870 3.120629 4.048838 11 12 13 14 15 11 H 0.000000 12 H 4.890345 0.000000 13 C 2.219120 3.542342 0.000000 14 H 2.505089 4.221189 1.098349 0.000000 15 H 2.584951 4.216155 1.098471 1.747573 0.000000 16 C 3.542303 2.219746 1.558678 2.204407 2.183024 17 H 4.204503 2.506499 2.205768 2.345629 2.909242 18 H 4.232757 2.588746 2.181770 2.887695 2.281380 19 O 4.500275 3.087460 4.362432 4.648319 5.385108 20 O 3.040054 4.551438 3.938832 4.031232 4.883140 21 C 4.318721 4.373384 4.837186 5.006400 5.842077 22 H 5.083817 5.132509 5.564859 5.549802 6.612736 23 H 4.754905 4.809315 5.497726 5.809583 6.422978 16 17 18 19 20 16 C 0.000000 17 H 1.098545 0.000000 18 H 1.099056 1.746034 0.000000 19 O 3.944768 4.021341 4.902417 0.000000 20 O 4.372436 4.632462 5.406427 2.269247 0.000000 21 C 4.846231 4.993410 5.864735 1.421615 1.417482 22 H 5.570594 5.531740 6.627696 2.084796 2.081255 23 H 5.508355 5.799190 6.452418 2.060372 2.062753 21 22 23 21 C 0.000000 22 H 1.107598 0.000000 23 H 1.092181 1.807548 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844690 -0.731098 1.450923 2 6 0 1.138748 -1.369940 0.262850 3 6 0 1.080113 1.361578 0.299207 4 6 0 0.821287 0.679198 1.475465 5 1 0 0.420006 -1.291451 2.279920 6 1 0 0.380547 1.197678 2.322762 7 6 0 -0.767611 -0.682299 -0.880283 8 1 0 -0.459042 -1.333548 -1.686136 9 6 0 -0.757832 0.700350 -0.852861 10 1 0 -0.477867 1.362729 -1.661855 11 1 0 0.931346 2.440194 0.274420 12 1 0 1.008229 -2.448926 0.196520 13 6 0 2.069531 0.807607 -0.707257 14 1 0 1.866251 1.221113 -1.704283 15 1 0 3.069430 1.173937 -0.437733 16 6 0 2.085265 -0.750579 -0.743099 17 1 0 1.862889 -1.124028 -1.752002 18 1 0 3.101493 -1.105679 -0.521491 19 8 0 -1.777454 -1.139440 -0.043539 20 8 0 -1.795719 1.129624 -0.021298 21 6 0 -2.622000 -0.010739 0.140217 22 1 0 -3.434241 -0.009231 -0.612801 23 1 0 -3.036801 -0.028729 1.150403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675962 0.9966848 0.9246092 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5252392765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010113 -0.000685 -0.004058 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490080244 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.000313930 -0.000094142 0.001015681 2 6 0.000646803 0.000470987 -0.000904013 3 6 -0.000493382 0.000014249 0.000391280 4 6 -0.000055058 -0.000275159 -0.000331761 5 1 0.000048475 -0.000000381 -0.000019822 6 1 0.000208497 0.000023157 -0.000054645 7 6 -0.004448835 0.001411921 0.000024584 8 1 0.000219743 -0.000084814 -0.000295370 9 6 0.000053719 -0.001541028 -0.001203467 10 1 -0.000226097 -0.000108898 0.000168576 11 1 0.000143134 0.000068047 -0.000204970 12 1 -0.000358144 0.000046679 0.000067798 13 6 0.000691865 0.000321803 -0.000036582 14 1 -0.000012732 0.000104763 0.000054688 15 1 0.000036128 0.000027611 0.000113335 16 6 -0.000359022 -0.000473718 -0.000006925 17 1 0.000071476 -0.000116429 0.000103972 18 1 0.000152026 0.000001929 0.000041427 19 8 0.005796133 0.001362143 -0.001220673 20 8 0.002335246 -0.001858196 -0.000995048 21 6 -0.001483134 0.000771937 0.002638644 22 1 -0.002012825 0.000252854 0.000138621 23 1 -0.000640085 -0.000325315 0.000514669 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796133 RMS 0.001153511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040552 RMS 0.000517245 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00026 0.00170 0.00265 0.00418 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02832 0.03216 0.03487 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05188 0.05471 0.07197 0.07202 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09185 0.09373 Eigenvalues --- 0.09511 0.09995 0.10656 0.10955 0.11802 Eigenvalues --- 0.11870 0.12560 0.14558 0.18553 0.18961 Eigenvalues --- 0.22741 0.25281 0.25517 0.25887 0.28477 Eigenvalues --- 0.28656 0.29880 0.30408 0.31508 0.31806 Eigenvalues --- 0.31908 0.32729 0.33950 0.35265 0.35271 Eigenvalues --- 0.35971 0.36062 0.36962 0.38793 0.39047 Eigenvalues --- 0.41449 0.41525 0.43836 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56352 -0.56017 -0.17551 0.17424 -0.15633 D63 R13 D33 D3 D56 1 0.15392 0.12360 -0.11778 0.11773 -0.11216 RFO step: Lambda0=8.334889310D-06 Lambda=-1.33252858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05061487 RMS(Int)= 0.00304916 Iteration 2 RMS(Cart)= 0.00371279 RMS(Int)= 0.00099681 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00099680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60899 0.00088 0.00000 0.00425 0.00414 2.61313 R2 2.66584 0.00044 0.00000 0.00223 0.00196 2.66780 R3 2.05415 0.00000 0.00000 0.00016 0.00016 2.05431 R4 4.39694 -0.00021 0.00000 -0.03866 -0.03880 4.35814 R5 2.05767 0.00000 0.00000 0.00009 0.00009 2.05776 R6 2.86057 0.00002 0.00000 0.00136 0.00156 2.86213 R7 2.61590 -0.00004 0.00000 -0.00276 -0.00290 2.61300 R8 4.28536 -0.00027 0.00000 0.06120 0.06115 4.34651 R9 2.05812 -0.00004 0.00000 -0.00042 -0.00042 2.05769 R10 2.86516 -0.00033 0.00000 -0.00330 -0.00305 2.86212 R11 2.05363 0.00003 0.00000 0.00068 0.00068 2.05431 R12 2.04295 0.00010 0.00000 0.00040 0.00040 2.04335 R13 2.61341 0.00185 0.00000 0.00124 0.00113 2.61454 R14 2.62454 0.00304 0.00000 0.00976 0.00955 2.63409 R15 2.04545 0.00000 0.00000 -0.00185 -0.00185 2.04360 R16 2.64088 0.00110 0.00000 -0.00800 -0.00765 2.63323 R17 2.07558 -0.00009 0.00000 -0.00025 -0.00025 2.07533 R18 2.07581 -0.00001 0.00000 0.00054 0.00054 2.07635 R19 2.94548 -0.00020 0.00000 -0.00285 -0.00226 2.94322 R20 2.07595 -0.00012 0.00000 -0.00034 -0.00034 2.07561 R21 2.07692 -0.00013 0.00000 -0.00067 -0.00067 2.07624 R22 2.68646 -0.00099 0.00000 -0.00210 -0.00250 2.68397 R23 2.67865 0.00012 0.00000 0.00722 0.00726 2.68592 R24 2.09306 -0.00154 0.00000 -0.00678 -0.00678 2.08628 R25 2.06392 0.00022 0.00000 0.00315 0.00315 2.06708 A1 2.07270 -0.00016 0.00000 -0.00354 -0.00336 2.06934 A2 2.09550 0.00005 0.00000 0.00083 0.00074 2.09624 A3 2.08932 0.00009 0.00000 0.00109 0.00096 2.09028 A4 1.68255 0.00012 0.00000 0.01485 0.01508 1.69763 A5 2.07763 0.00012 0.00000 0.00029 -0.00001 2.07762 A6 2.11264 -0.00029 0.00000 -0.00489 -0.00507 2.10756 A7 1.73627 0.00010 0.00000 0.00101 0.00110 1.73736 A8 1.63574 -0.00011 0.00000 0.00425 0.00394 1.63968 A9 2.02630 0.00013 0.00000 -0.00337 -0.00312 2.02318 A10 1.70763 0.00019 0.00000 -0.00711 -0.00685 1.70078 A11 2.07373 0.00009 0.00000 0.00388 0.00365 2.07738 A12 2.10130 -0.00014 0.00000 0.00306 0.00286 2.10416 A13 1.73808 -0.00020 0.00000 -0.00334 -0.00328 1.73480 A14 1.65602 -0.00011 0.00000 -0.00947 -0.00977 1.64625 A15 2.02182 0.00010 0.00000 0.00179 0.00200 2.02382 A16 2.06567 0.00018 0.00000 0.00291 0.00306 2.06874 A17 2.09123 -0.00009 0.00000 -0.00103 -0.00113 2.09010 A18 2.09804 -0.00008 0.00000 -0.00101 -0.00108 2.09696 A19 1.52511 0.00033 0.00000 0.01815 0.01817 1.54328 A20 1.85452 0.00000 0.00000 0.01265 0.01279 1.86731 A21 1.77467 0.00048 0.00000 0.01521 0.01612 1.79079 A22 2.23322 -0.00023 0.00000 -0.01121 -0.01123 2.22200 A23 2.04693 0.00022 0.00000 -0.01655 -0.01592 2.03101 A24 1.89893 -0.00035 0.00000 0.00460 0.00237 1.90130 A25 1.88318 -0.00020 0.00000 -0.01407 -0.01411 1.86907 A26 1.56243 0.00019 0.00000 -0.01475 -0.01487 1.54757 A27 1.78244 -0.00014 0.00000 0.00166 0.00301 1.78545 A28 2.21283 -0.00013 0.00000 0.00715 0.00732 2.22015 A29 1.88984 0.00021 0.00000 0.01425 0.01254 1.90238 A30 2.03628 -0.00001 0.00000 -0.00603 -0.00536 2.03092 A31 1.92223 -0.00004 0.00000 0.00149 0.00150 1.92374 A32 1.88524 -0.00018 0.00000 -0.00076 -0.00074 1.88451 A33 1.96829 0.00035 0.00000 0.00134 0.00128 1.96957 A34 1.83967 0.00010 0.00000 -0.00093 -0.00094 1.83873 A35 1.93623 -0.00012 0.00000 0.00019 0.00025 1.93648 A36 1.90693 -0.00013 0.00000 -0.00156 -0.00158 1.90535 A37 1.96864 0.00010 0.00000 0.00076 0.00064 1.96929 A38 1.92266 -0.00003 0.00000 -0.00060 -0.00057 1.92210 A39 1.88806 -0.00008 0.00000 -0.00136 -0.00132 1.88673 A40 1.93790 -0.00004 0.00000 -0.00113 -0.00106 1.93684 A41 1.90465 -0.00001 0.00000 0.00098 0.00098 1.90563 A42 1.83643 0.00006 0.00000 0.00141 0.00139 1.83782 A43 1.82193 -0.00066 0.00000 0.03517 0.02783 1.84976 A44 1.82720 -0.00054 0.00000 0.02785 0.02172 1.84892 A45 1.85221 0.00217 0.00000 0.02697 0.02153 1.87374 A46 1.92715 -0.00155 0.00000 -0.01409 -0.01275 1.91440 A47 1.90933 -0.00001 0.00000 0.00436 0.00572 1.91505 A48 1.92721 -0.00130 0.00000 -0.01290 -0.01161 1.91560 A49 1.91775 -0.00035 0.00000 -0.00615 -0.00484 1.91290 A50 1.92872 0.00108 0.00000 0.00267 0.00254 1.93126 D1 -1.15217 0.00011 0.00000 0.00159 0.00192 -1.15025 D2 -2.97760 -0.00011 0.00000 -0.00862 -0.00851 -2.98611 D3 0.56290 -0.00001 0.00000 0.01492 0.01491 0.57781 D4 1.74735 0.00005 0.00000 -0.00575 -0.00552 1.74183 D5 -0.07808 -0.00017 0.00000 -0.01596 -0.01595 -0.09403 D6 -2.82076 -0.00006 0.00000 0.00758 0.00747 -2.81329 D7 0.01277 -0.00012 0.00000 -0.01419 -0.01419 -0.00142 D8 2.90191 -0.00008 0.00000 -0.01049 -0.01057 2.89133 D9 -2.88763 -0.00006 0.00000 -0.00684 -0.00674 -2.89438 D10 0.00151 -0.00002 0.00000 -0.00314 -0.00313 -0.00163 D11 -3.02588 -0.00024 0.00000 -0.01102 -0.01092 -3.03680 D12 1.00754 -0.00010 0.00000 -0.00754 -0.00790 0.99964 D13 -0.97813 0.00008 0.00000 -0.02331 -0.02209 -1.00022 D14 -0.91529 -0.00006 0.00000 -0.00660 -0.00663 -0.92192 D15 3.11814 0.00007 0.00000 -0.00312 -0.00361 3.11453 D16 1.13246 0.00026 0.00000 -0.01889 -0.01780 1.11466 D17 1.13103 0.00006 0.00000 -0.00895 -0.00877 1.12226 D18 -1.11873 0.00020 0.00000 -0.00548 -0.00575 -1.12448 D19 -3.10440 0.00038 0.00000 -0.02125 -0.01994 -3.12435 D20 -0.52285 0.00000 0.00000 -0.01612 -0.01604 -0.53890 D21 -2.69897 0.00000 0.00000 -0.01473 -0.01469 -2.71367 D22 1.58559 -0.00001 0.00000 -0.01534 -0.01532 1.57027 D23 1.21836 0.00002 0.00000 0.00321 0.00328 1.22163 D24 -0.95777 0.00002 0.00000 0.00460 0.00463 -0.95314 D25 -2.95639 0.00001 0.00000 0.00399 0.00400 -2.95238 D26 3.00652 0.00010 0.00000 0.00595 0.00599 3.01251 D27 0.83040 0.00011 0.00000 0.00734 0.00734 0.83774 D28 -1.16822 0.00010 0.00000 0.00673 0.00671 -1.16151 D29 1.15558 0.00014 0.00000 -0.00145 -0.00170 1.15387 D30 -1.73255 0.00010 0.00000 -0.00516 -0.00532 -1.73787 D31 2.99725 0.00005 0.00000 -0.00857 -0.00869 2.98857 D32 0.10913 0.00001 0.00000 -0.01228 -0.01231 0.09682 D33 -0.59661 0.00019 0.00000 0.01344 0.01344 -0.58316 D34 2.79846 0.00015 0.00000 0.00973 0.00982 2.80828 D35 -0.98748 -0.00002 0.00000 -0.00550 -0.00515 -0.99263 D36 3.04772 0.00009 0.00000 -0.00371 -0.00390 3.04382 D37 1.00195 0.00007 0.00000 0.00583 0.00482 1.00677 D38 -3.10126 -0.00011 0.00000 -0.00670 -0.00622 -3.10748 D39 0.93395 0.00000 0.00000 -0.00490 -0.00497 0.92897 D40 -1.11182 -0.00002 0.00000 0.00463 0.00374 -1.10808 D41 1.13528 -0.00015 0.00000 -0.00571 -0.00546 1.12983 D42 -1.11270 -0.00004 0.00000 -0.00392 -0.00421 -1.11691 D43 3.12472 -0.00006 0.00000 0.00562 0.00451 3.12922 D44 2.74875 -0.00001 0.00000 -0.01175 -0.01175 2.73701 D45 -1.53374 -0.00001 0.00000 -0.01249 -0.01248 -1.54622 D46 0.57541 -0.00007 0.00000 -0.01411 -0.01416 0.56125 D47 0.96757 -0.00014 0.00000 0.00183 0.00178 0.96935 D48 2.96826 -0.00014 0.00000 0.00109 0.00105 2.96931 D49 -1.20577 -0.00020 0.00000 -0.00053 -0.00064 -1.20641 D50 -0.83228 0.00012 0.00000 0.01014 0.01013 -0.82214 D51 1.16841 0.00012 0.00000 0.00940 0.00940 1.17782 D52 -3.00562 0.00006 0.00000 0.00778 0.00772 -2.99790 D53 -0.01164 -0.00002 0.00000 0.00737 0.00737 -0.00427 D54 1.79175 -0.00001 0.00000 -0.02076 -0.02091 1.77084 D55 -1.92846 0.00013 0.00000 0.00546 0.00484 -1.92362 D56 -1.75034 -0.00037 0.00000 -0.02276 -0.02269 -1.77303 D57 0.05305 -0.00035 0.00000 -0.05089 -0.05097 0.00208 D58 2.61603 -0.00021 0.00000 -0.02467 -0.02522 2.59081 D59 1.88705 0.00037 0.00000 0.03243 0.03284 1.91989 D60 -2.59275 0.00039 0.00000 0.00430 0.00456 -2.58819 D61 -0.02977 0.00052 0.00000 0.03052 0.03031 0.00054 D62 2.26595 -0.00137 0.00000 -0.11368 -0.11448 2.15147 D63 -2.39226 -0.00069 0.00000 -0.08869 -0.08919 -2.48146 D64 0.31361 -0.00146 0.00000 -0.13629 -0.13711 0.17650 D65 -2.25243 0.00095 0.00000 0.09988 0.10039 -2.15204 D66 -0.26792 0.00075 0.00000 0.09029 0.09073 -0.17719 D67 2.36145 0.00081 0.00000 0.11757 0.11729 2.47874 D68 -0.02916 0.00006 0.00000 0.01487 0.01487 -0.01430 D69 2.13860 0.00006 0.00000 0.01377 0.01379 2.15239 D70 -2.12811 0.00010 0.00000 0.01541 0.01545 -2.11266 D71 -2.19482 -0.00006 0.00000 0.01176 0.01174 -2.18308 D72 -0.02705 -0.00006 0.00000 0.01066 0.01066 -0.01639 D73 1.98942 -0.00002 0.00000 0.01231 0.01232 2.00174 D74 2.06756 -0.00002 0.00000 0.01371 0.01368 2.08124 D75 -2.04785 -0.00003 0.00000 0.01261 0.01260 -2.03526 D76 -0.03138 0.00002 0.00000 0.01426 0.01426 -0.01712 D77 -0.47783 0.00132 0.00000 0.19288 0.19322 -0.28460 D78 1.61099 0.00020 0.00000 0.18574 0.18496 1.79594 D79 -2.54590 0.00053 0.00000 0.18284 0.18362 -2.36227 D80 0.46056 -0.00091 0.00000 -0.17550 -0.17574 0.28483 D81 -1.62821 0.00038 0.00000 -0.16759 -0.16674 -1.79495 D82 2.52306 0.00013 0.00000 -0.15831 -0.15919 2.36388 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.330229 0.001800 NO RMS Displacement 0.050354 0.001200 NO Predicted change in Energy=-8.494557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647897 0.058394 0.077700 2 6 0 -1.972382 0.719341 -1.092778 3 6 0 -1.964411 -2.013994 -1.094769 4 6 0 -1.642876 -1.353335 0.076603 5 1 0 -1.183310 0.599081 0.898422 6 1 0 -1.173068 -1.891799 0.895816 7 6 0 -0.142817 0.046004 -2.324845 8 1 0 -0.472178 0.703495 -3.117578 9 6 0 -0.144411 -1.337546 -2.327795 10 1 0 -0.474134 -1.989370 -3.125220 11 1 0 -1.824622 -3.092531 -1.148490 12 1 0 -1.837918 1.798662 -1.145027 13 6 0 -2.977682 -1.428185 -2.056032 14 1 0 -2.816050 -1.825869 -3.066874 15 1 0 -3.973233 -1.785515 -1.758613 16 6 0 -2.974428 0.129278 -2.063175 17 1 0 -2.794577 0.517402 -3.074818 18 1 0 -3.973238 0.493688 -1.786184 19 8 0 0.926539 0.495467 -1.551913 20 8 0 0.922733 -1.794038 -1.556756 21 6 0 1.719091 -0.650554 -1.276716 22 1 0 2.612166 -0.649721 -1.925762 23 1 0 2.008733 -0.654471 -0.221918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382809 0.000000 3 C 2.402011 2.733348 0.000000 4 C 1.411739 2.402502 1.382738 0.000000 5 H 1.087092 2.145222 3.378031 2.167607 0.000000 6 H 2.167494 3.378086 2.145596 1.087094 2.490902 7 C 2.835074 2.306227 3.012455 3.158367 3.431905 8 H 3.465295 2.520055 3.701792 3.975409 4.079812 9 C 3.161570 3.016211 2.300074 2.833157 3.903628 10 H 3.978662 3.703064 2.518782 3.467299 4.836600 11 H 3.385721 3.815143 1.088885 2.135108 4.269559 12 H 2.135346 1.088918 3.815085 3.386076 2.458291 13 C 2.920797 2.559366 1.514568 2.517029 4.007291 14 H 3.847515 3.329703 2.156358 3.388372 4.926438 15 H 3.489876 3.274300 2.127970 2.997558 4.530983 16 C 2.519534 1.514576 2.559602 2.924008 3.492832 17 H 3.385843 2.155288 3.319298 3.841553 4.288298 18 H 3.011769 2.129591 3.286626 3.508854 3.873231 19 O 3.078051 2.943581 3.855383 3.559780 3.235173 20 O 3.565262 3.861871 2.932135 3.073180 4.023722 21 C 3.697791 3.941754 3.931955 3.691639 3.836241 22 H 4.760612 4.856571 4.847355 4.754990 4.892971 23 H 3.737498 4.300586 4.289062 3.729850 3.607727 6 7 8 9 10 6 H 0.000000 7 C 3.897327 0.000000 8 H 4.830541 1.081295 0.000000 9 C 3.428848 1.383553 2.212924 0.000000 10 H 4.082494 2.212039 2.692877 1.081424 0.000000 11 H 2.458753 3.750024 4.485112 2.700712 2.635952 12 H 4.269259 2.708717 2.637346 3.755357 4.486675 13 C 3.490698 3.206548 3.456659 2.847717 2.779540 14 H 4.290297 3.346743 3.448766 2.814667 2.348341 15 H 3.859820 4.283359 4.505479 3.896732 3.762029 16 C 4.010646 2.844895 2.775382 3.198530 3.445008 17 H 4.919297 2.795802 2.330236 3.319978 3.416270 18 H 4.552431 3.893932 3.751540 4.278630 4.494700 19 O 4.012327 1.393902 2.109737 2.260280 3.257544 20 O 3.227545 2.260777 3.258775 1.393443 2.109377 21 C 3.824287 2.247325 3.166052 2.247080 3.165380 22 H 4.881809 2.869361 3.572786 2.869399 3.571919 23 H 3.592237 3.089035 4.047695 3.088259 4.046696 11 12 13 14 15 11 H 0.000000 12 H 4.891213 0.000000 13 C 2.218835 3.541402 0.000000 14 H 2.503510 4.217518 1.098216 0.000000 15 H 2.587870 4.216915 1.098756 1.747068 0.000000 16 C 3.541011 2.218443 1.557483 2.203428 2.181009 17 H 4.205136 2.506176 2.203806 2.343382 2.902593 18 H 4.228969 2.583337 2.181180 2.891296 2.279369 19 O 4.539314 3.083196 4.381497 4.657325 5.408639 20 O 3.066060 4.549529 3.949223 4.032365 4.900133 21 C 4.305531 4.320685 4.824077 5.015330 5.824338 22 H 5.124115 5.138811 5.645297 5.670184 6.684717 23 H 4.636516 4.654752 5.369073 5.722279 6.278902 16 17 18 19 20 16 C 0.000000 17 H 1.098366 0.000000 18 H 1.098700 1.746535 0.000000 19 O 3.951333 4.020750 4.905375 0.000000 20 O 4.375325 4.633105 5.408962 2.289514 0.000000 21 C 4.822425 4.997049 5.828505 1.420295 1.421325 22 H 5.642318 5.649370 6.685389 2.071849 2.073599 23 H 5.369952 5.708250 6.288814 2.064556 2.063929 21 22 23 21 C 0.000000 22 H 1.104013 0.000000 23 H 1.093849 1.807551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819461 -0.707941 1.466827 2 6 0 1.109329 -1.367111 0.286305 3 6 0 1.099397 1.366218 0.288202 4 6 0 0.813425 0.703785 1.467764 5 1 0 0.379952 -1.250047 2.300327 6 1 0 0.367900 1.240826 2.301352 7 6 0 -0.756661 -0.693504 -0.889711 8 1 0 -0.450647 -1.349711 -1.692797 9 6 0 -0.756120 0.690048 -0.890861 10 1 0 -0.450798 1.343162 -1.696900 11 1 0 0.957314 2.444722 0.240116 12 1 0 0.974119 -2.446461 0.236652 13 6 0 2.083935 0.782419 -0.703654 14 1 0 1.891929 1.181310 -1.708691 15 1 0 3.087670 1.140091 -0.435603 16 6 0 2.081555 -0.775036 -0.712776 17 1 0 1.871863 -1.161963 -1.719118 18 1 0 3.088442 -1.139073 -0.466203 19 8 0 -1.802159 -1.144771 -0.085811 20 8 0 -1.800096 1.144742 -0.087709 21 6 0 -2.586944 0.000304 0.214447 22 1 0 -3.498991 -0.000334 -0.407658 23 1 0 -2.844979 0.002623 1.277423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515658 0.9975160 0.9262640 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8486956045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007986 0.001175 0.003134 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575508 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000021715 -0.000007665 -0.000238504 2 6 0.000101893 -0.000124575 0.000138201 3 6 -0.000060549 0.000013829 0.000092259 4 6 0.000112796 0.000076689 0.000000565 5 1 -0.000006801 -0.000003341 0.000014502 6 1 -0.000005715 0.000007001 0.000002629 7 6 0.001141353 -0.000333214 0.000339685 8 1 -0.000013090 -0.000012674 0.000020138 9 6 0.000398674 0.000308662 0.000180711 10 1 -0.000086954 0.000003397 0.000058854 11 1 0.000020267 -0.000010203 0.000025039 12 1 0.000034542 -0.000001090 0.000049775 13 6 -0.000061370 -0.000046178 0.000000727 14 1 0.000038875 -0.000019105 -0.000013452 15 1 -0.000004319 -0.000008912 -0.000059633 16 6 0.000023055 0.000069568 0.000006009 17 1 -0.000033709 0.000011764 -0.000016406 18 1 -0.000007271 0.000007058 0.000018814 19 8 -0.001292741 0.000083967 0.000152982 20 8 -0.000426569 0.000383167 0.000114794 21 6 -0.000186179 -0.000398552 -0.000997407 22 1 0.000477648 -0.000103754 0.000217940 23 1 -0.000142120 0.000104163 -0.000108222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292741 RMS 0.000283519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993388 RMS 0.000135857 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00026 0.00185 0.00348 0.00449 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02376 0.02528 0.02833 0.03217 0.03495 Eigenvalues --- 0.03608 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07504 Eigenvalues --- 0.07548 0.07939 0.08524 0.09193 0.09447 Eigenvalues --- 0.09532 0.10087 0.10657 0.10962 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18602 0.18982 Eigenvalues --- 0.23141 0.25512 0.25787 0.25891 0.28657 Eigenvalues --- 0.29200 0.29885 0.30411 0.31510 0.31909 Eigenvalues --- 0.31971 0.32739 0.33960 0.35269 0.35272 Eigenvalues --- 0.35972 0.36063 0.37268 0.38795 0.39085 Eigenvalues --- 0.41532 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56389 0.55980 -0.17474 0.17428 0.15684 D63 R13 D33 D3 D46 1 -0.15565 -0.12392 0.11810 -0.11722 -0.11251 RFO step: Lambda0=5.323612303D-07 Lambda=-2.21616901D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00890719 RMS(Int)= 0.00005367 Iteration 2 RMS(Cart)= 0.00006491 RMS(Int)= 0.00001672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 -0.00020 0.00000 0.00060 0.00061 2.61374 R2 2.66780 -0.00011 0.00000 -0.00059 -0.00058 2.66722 R3 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R4 4.35814 -0.00004 0.00000 -0.02021 -0.02021 4.33793 R5 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R6 2.86213 0.00000 0.00000 0.00070 0.00070 2.86283 R7 2.61300 -0.00002 0.00000 -0.00058 -0.00058 2.61242 R8 4.34651 -0.00001 0.00000 0.01371 0.01371 4.36022 R9 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R10 2.86212 0.00001 0.00000 -0.00041 -0.00041 2.86171 R11 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R12 2.04335 -0.00002 0.00000 0.00044 0.00044 2.04379 R13 2.61454 -0.00032 0.00000 -0.00038 -0.00039 2.61415 R14 2.63409 -0.00099 0.00000 -0.00092 -0.00092 2.63317 R15 2.04360 -0.00002 0.00000 -0.00035 -0.00035 2.04324 R16 2.63323 -0.00060 0.00000 -0.00328 -0.00328 2.62994 R17 2.07533 0.00002 0.00000 0.00034 0.00034 2.07566 R18 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R19 2.94322 0.00001 0.00000 0.00033 0.00033 2.94354 R20 2.07561 0.00001 0.00000 -0.00018 -0.00018 2.07543 R21 2.07624 0.00001 0.00000 -0.00005 -0.00005 2.07620 R22 2.68397 0.00013 0.00000 0.00032 0.00032 2.68429 R23 2.68592 -0.00037 0.00000 -0.00107 -0.00107 2.68485 R24 2.08628 0.00026 0.00000 0.00095 0.00095 2.08724 R25 2.06708 -0.00014 0.00000 -0.00049 -0.00049 2.06659 A1 2.06934 0.00004 0.00000 -0.00120 -0.00121 2.06813 A2 2.09624 -0.00001 0.00000 0.00089 0.00090 2.09714 A3 2.09028 -0.00003 0.00000 0.00020 0.00021 2.09049 A4 1.69763 -0.00004 0.00000 0.00409 0.00411 1.70174 A5 2.07762 -0.00002 0.00000 -0.00088 -0.00089 2.07673 A6 2.10756 0.00004 0.00000 -0.00340 -0.00346 2.10410 A7 1.73736 0.00000 0.00000 -0.00110 -0.00110 1.73626 A8 1.63968 0.00005 0.00000 0.00698 0.00698 1.64666 A9 2.02318 -0.00002 0.00000 0.00017 0.00017 2.02335 A10 1.70078 -0.00008 0.00000 -0.00450 -0.00449 1.69629 A11 2.07738 -0.00002 0.00000 -0.00002 -0.00003 2.07735 A12 2.10416 0.00005 0.00000 0.00364 0.00360 2.10775 A13 1.73480 0.00002 0.00000 0.00092 0.00092 1.73572 A14 1.64625 0.00003 0.00000 -0.00544 -0.00545 1.64081 A15 2.02382 -0.00002 0.00000 0.00020 0.00021 2.02402 A16 2.06874 -0.00003 0.00000 0.00097 0.00096 2.06970 A17 2.09010 0.00001 0.00000 -0.00001 0.00000 2.09009 A18 2.09696 0.00003 0.00000 -0.00060 -0.00059 2.09637 A19 1.54328 0.00003 0.00000 0.00633 0.00635 1.54964 A20 1.86731 -0.00001 0.00000 0.00390 0.00388 1.87119 A21 1.79079 -0.00027 0.00000 -0.00406 -0.00405 1.78674 A22 2.22200 -0.00002 0.00000 -0.00355 -0.00358 2.21842 A23 2.03101 -0.00007 0.00000 -0.00005 -0.00005 2.03096 A24 1.90130 0.00021 0.00000 -0.00019 -0.00019 1.90110 A25 1.86907 0.00005 0.00000 -0.00358 -0.00360 1.86546 A26 1.54757 -0.00001 0.00000 -0.00658 -0.00657 1.54100 A27 1.78545 -0.00016 0.00000 0.00022 0.00024 1.78569 A28 2.22015 0.00002 0.00000 0.00313 0.00310 2.22324 A29 1.90238 0.00003 0.00000 0.00018 0.00016 1.90254 A30 2.03092 0.00000 0.00000 0.00242 0.00240 2.03332 A31 1.92374 0.00001 0.00000 -0.00118 -0.00115 1.92258 A32 1.88451 0.00003 0.00000 0.00223 0.00226 1.88677 A33 1.96957 -0.00007 0.00000 -0.00044 -0.00053 1.96904 A34 1.83873 -0.00002 0.00000 -0.00098 -0.00099 1.83774 A35 1.93648 0.00003 0.00000 0.00044 0.00047 1.93694 A36 1.90535 0.00002 0.00000 -0.00004 -0.00002 1.90533 A37 1.96929 -0.00002 0.00000 0.00004 -0.00005 1.96924 A38 1.92210 0.00000 0.00000 0.00093 0.00096 1.92306 A39 1.88673 0.00001 0.00000 -0.00162 -0.00160 1.88514 A40 1.93684 0.00001 0.00000 -0.00036 -0.00034 1.93650 A41 1.90563 0.00001 0.00000 0.00009 0.00012 1.90575 A42 1.83782 -0.00001 0.00000 0.00093 0.00092 1.83874 A43 1.84976 -0.00019 0.00000 -0.00176 -0.00179 1.84797 A44 1.84892 -0.00011 0.00000 -0.00127 -0.00130 1.84762 A45 1.87374 -0.00003 0.00000 -0.00073 -0.00075 1.87299 A46 1.91440 0.00038 0.00000 0.00374 0.00374 1.91814 A47 1.91505 -0.00027 0.00000 -0.00233 -0.00233 1.91272 A48 1.91560 0.00023 0.00000 0.00259 0.00259 1.91819 A49 1.91290 -0.00012 0.00000 -0.00152 -0.00152 1.91138 A50 1.93126 -0.00017 0.00000 -0.00171 -0.00171 1.92956 D1 -1.15025 -0.00003 0.00000 -0.00231 -0.00230 -1.15256 D2 -2.98611 0.00001 0.00000 -0.00325 -0.00326 -2.98937 D3 0.57781 0.00000 0.00000 0.00775 0.00773 0.58553 D4 1.74183 -0.00003 0.00000 -0.00275 -0.00274 1.73909 D5 -0.09403 0.00001 0.00000 -0.00370 -0.00370 -0.09772 D6 -2.81329 0.00001 0.00000 0.00730 0.00729 -2.80601 D7 -0.00142 -0.00001 0.00000 -0.00060 -0.00060 -0.00202 D8 2.89133 0.00000 0.00000 0.00094 0.00095 2.89228 D9 -2.89438 -0.00002 0.00000 -0.00026 -0.00026 -2.89464 D10 -0.00163 -0.00001 0.00000 0.00129 0.00129 -0.00034 D11 -3.03680 0.00002 0.00000 -0.00724 -0.00722 -3.04403 D12 0.99964 0.00004 0.00000 -0.00661 -0.00662 0.99302 D13 -1.00022 -0.00007 0.00000 -0.00612 -0.00612 -1.00634 D14 -0.92192 -0.00001 0.00000 -0.00732 -0.00731 -0.92923 D15 3.11453 0.00000 0.00000 -0.00669 -0.00670 3.10782 D16 1.11466 -0.00010 0.00000 -0.00621 -0.00620 1.10846 D17 1.12226 -0.00002 0.00000 -0.00576 -0.00574 1.11652 D18 -1.12448 -0.00001 0.00000 -0.00514 -0.00514 -1.12962 D19 -3.12435 -0.00011 0.00000 -0.00465 -0.00463 -3.12898 D20 -0.53890 0.00000 0.00000 -0.02111 -0.02111 -0.56000 D21 -2.71367 0.00000 0.00000 -0.02138 -0.02136 -2.73503 D22 1.57027 0.00000 0.00000 -0.02208 -0.02208 1.54819 D23 1.22163 -0.00002 0.00000 -0.01260 -0.01261 1.20902 D24 -0.95314 -0.00001 0.00000 -0.01287 -0.01287 -0.96601 D25 -2.95238 -0.00001 0.00000 -0.01357 -0.01359 -2.96597 D26 3.01251 0.00000 0.00000 -0.01022 -0.01023 3.00228 D27 0.83774 0.00000 0.00000 -0.01049 -0.01049 0.82725 D28 -1.16151 0.00001 0.00000 -0.01120 -0.01120 -1.17271 D29 1.15387 0.00000 0.00000 -0.00228 -0.00229 1.15158 D30 -1.73787 0.00000 0.00000 -0.00392 -0.00393 -1.74180 D31 2.98857 -0.00002 0.00000 -0.00395 -0.00394 2.98462 D32 0.09682 -0.00002 0.00000 -0.00559 -0.00559 0.09124 D33 -0.58316 0.00001 0.00000 0.00612 0.00614 -0.57702 D34 2.80828 0.00001 0.00000 0.00448 0.00449 2.81277 D35 -0.99263 0.00000 0.00000 -0.00698 -0.00697 -0.99960 D36 3.04382 -0.00003 0.00000 -0.00708 -0.00708 3.03674 D37 1.00677 -0.00001 0.00000 -0.00805 -0.00805 0.99872 D38 -3.10748 0.00004 0.00000 -0.00596 -0.00596 -3.11344 D39 0.92897 0.00000 0.00000 -0.00606 -0.00607 0.92291 D40 -1.10808 0.00002 0.00000 -0.00703 -0.00704 -1.11512 D41 1.12983 0.00005 0.00000 -0.00510 -0.00510 1.12472 D42 -1.11691 0.00002 0.00000 -0.00520 -0.00522 -1.12212 D43 3.12922 0.00003 0.00000 -0.00617 -0.00618 3.12304 D44 2.73701 -0.00004 0.00000 -0.02034 -0.02036 2.71665 D45 -1.54622 -0.00004 0.00000 -0.02088 -0.02089 -1.56710 D46 0.56125 -0.00003 0.00000 -0.01969 -0.01969 0.54155 D47 0.96935 0.00003 0.00000 -0.01239 -0.01239 0.95696 D48 2.96931 0.00003 0.00000 -0.01293 -0.01292 2.95639 D49 -1.20641 0.00004 0.00000 -0.01174 -0.01173 -1.21814 D50 -0.82214 -0.00001 0.00000 -0.01065 -0.01066 -0.83280 D51 1.17782 -0.00001 0.00000 -0.01120 -0.01119 1.16663 D52 -2.99790 0.00000 0.00000 -0.01000 -0.00999 -3.00790 D53 -0.00427 -0.00001 0.00000 0.00808 0.00808 0.00381 D54 1.77084 0.00002 0.00000 -0.00228 -0.00230 1.76854 D55 -1.92362 0.00014 0.00000 0.00946 0.00945 -1.91416 D56 -1.77303 -0.00003 0.00000 -0.00203 -0.00201 -1.77504 D57 0.00208 0.00001 0.00000 -0.01239 -0.01239 -0.01032 D58 2.59081 0.00012 0.00000 -0.00065 -0.00064 2.59017 D59 1.91989 -0.00023 0.00000 0.00519 0.00520 1.92509 D60 -2.58819 -0.00020 0.00000 -0.00517 -0.00518 -2.59337 D61 0.00054 -0.00009 0.00000 0.00657 0.00657 0.00711 D62 2.15147 0.00016 0.00000 0.00392 0.00391 2.15537 D63 -2.48146 0.00003 0.00000 0.00908 0.00909 -2.47236 D64 0.17650 0.00022 0.00000 0.00150 0.00151 0.17801 D65 -2.15204 -0.00011 0.00000 -0.00813 -0.00811 -2.16015 D66 -0.17719 -0.00012 0.00000 -0.01199 -0.01199 -0.18918 D67 2.47874 -0.00001 0.00000 -0.00133 -0.00133 2.47741 D68 -0.01430 0.00001 0.00000 0.02526 0.02526 0.01096 D69 2.15239 0.00001 0.00000 0.02624 0.02623 2.17863 D70 -2.11266 0.00001 0.00000 0.02722 0.02723 -2.08543 D71 -2.18308 0.00003 0.00000 0.02681 0.02682 -2.15626 D72 -0.01639 0.00003 0.00000 0.02779 0.02779 0.01140 D73 2.00174 0.00002 0.00000 0.02877 0.02879 2.03053 D74 2.08124 0.00002 0.00000 0.02777 0.02776 2.10900 D75 -2.03526 0.00002 0.00000 0.02875 0.02873 -2.00652 D76 -0.01712 0.00002 0.00000 0.02973 0.02973 0.01261 D77 -0.28460 -0.00029 0.00000 -0.00889 -0.00889 -0.29350 D78 1.79594 0.00018 0.00000 -0.00413 -0.00413 1.79182 D79 -2.36227 0.00003 0.00000 -0.00535 -0.00535 -2.36762 D80 0.28483 0.00023 0.00000 0.01291 0.01291 0.29774 D81 -1.79495 -0.00033 0.00000 0.00741 0.00741 -1.78754 D82 2.36388 -0.00018 0.00000 0.00885 0.00885 2.37273 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.044947 0.001800 NO RMS Displacement 0.008908 0.001200 NO Predicted change in Energy=-1.097695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643705 0.057058 0.076587 2 6 0 -1.963476 0.717126 -1.096063 3 6 0 -1.972210 -2.015600 -1.092429 4 6 0 -1.647221 -1.354370 0.077306 5 1 0 -1.176346 0.596171 0.896743 6 1 0 -1.182151 -1.894611 0.898070 7 6 0 -0.145707 0.042584 -2.324957 8 1 0 -0.473388 0.693428 -3.124165 9 6 0 -0.141399 -1.340757 -2.323884 10 1 0 -0.471914 -1.998859 -3.115551 11 1 0 -1.835141 -3.094572 -1.144960 12 1 0 -1.825357 1.795977 -1.148901 13 6 0 -2.975131 -1.426597 -2.062216 14 1 0 -2.798081 -1.817072 -3.073478 15 1 0 -3.974012 -1.788877 -1.782398 16 6 0 -2.976367 0.131052 -2.058159 17 1 0 -2.811457 0.526571 -3.069380 18 1 0 -3.971965 0.490662 -1.763959 19 8 0 0.921716 0.498440 -1.553977 20 8 0 0.921502 -1.790110 -1.545959 21 6 0 1.718648 -0.644777 -1.278886 22 1 0 2.610458 -0.647063 -1.930522 23 1 0 2.012735 -0.641921 -0.225584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383131 0.000000 3 C 2.402171 2.732743 0.000000 4 C 1.411432 2.401647 1.382434 0.000000 5 H 1.087070 2.146037 3.378098 2.167443 0.000000 6 H 2.167228 3.377604 2.144975 1.087108 2.490789 7 C 2.830481 2.295533 3.015189 3.158622 3.427540 8 H 3.466904 2.516768 3.703141 3.977534 4.083052 9 C 3.158016 3.010380 2.307328 2.834325 3.898107 10 H 3.973617 3.698603 2.518767 3.462809 4.830000 11 H 3.385498 3.814172 1.088912 2.134843 4.268975 12 H 2.135102 1.088939 3.814823 3.385263 2.458742 13 C 2.923766 2.559775 1.514352 2.519150 4.010318 14 H 3.842897 3.320979 2.155465 3.386150 4.921018 15 H 3.506228 3.285326 2.129477 3.010191 4.548976 16 C 2.517658 1.514946 2.559117 2.921184 3.491110 17 H 3.388391 2.156238 3.327958 3.846429 4.290520 18 H 2.999402 2.128708 3.275869 3.492682 3.860822 19 O 3.071635 2.929478 3.861118 3.562784 3.227607 20 O 3.553164 3.848602 2.937705 3.069723 4.007755 21 C 3.692600 3.930170 3.941619 3.697547 3.828094 22 H 4.756277 4.845431 4.855527 4.760198 4.886608 23 H 3.734894 4.291270 4.303278 3.740937 3.600380 6 7 8 9 10 6 H 0.000000 7 C 3.900621 0.000000 8 H 4.835149 1.081529 0.000000 9 C 3.430875 1.383348 2.211012 0.000000 10 H 4.077310 2.213355 2.692301 1.081238 0.000000 11 H 2.457697 3.753442 4.485596 2.708226 2.634806 12 H 4.268987 2.697910 2.635356 3.749053 4.483335 13 C 3.492436 3.198932 3.446877 2.847082 2.775444 14 H 4.288407 3.324709 3.421897 2.801201 2.333638 15 H 3.871767 4.278380 4.496281 3.896529 3.753142 16 C 4.007719 2.844581 2.778046 3.205288 3.453532 17 H 4.925182 2.809738 2.344655 3.342437 3.442875 18 H 4.534202 3.893037 3.759164 4.282621 4.502762 19 O 4.020633 1.393416 2.109461 2.259561 3.258407 20 O 3.226384 2.259323 3.256442 1.391706 2.109219 21 C 3.836125 2.245562 3.162415 2.244144 3.163137 22 H 4.892973 2.868386 3.568166 2.865076 3.568286 23 H 3.610974 3.087845 4.045459 3.087317 4.045574 11 12 13 14 15 11 H 0.000000 12 H 4.890561 0.000000 13 C 2.218801 3.541343 0.000000 14 H 2.505682 4.207650 1.098394 0.000000 15 H 2.585718 4.227200 1.098776 1.746567 0.000000 16 C 3.541325 2.218907 1.557655 2.204053 2.181163 17 H 4.215361 2.504401 2.203641 2.343685 2.892950 18 H 4.219370 2.586517 2.181403 2.901462 2.279615 19 O 4.547229 3.064980 4.376013 4.637604 5.408526 20 O 3.075955 4.534635 3.947456 4.021112 4.901221 21 C 4.318431 4.305130 4.822490 4.999567 5.828282 22 H 5.135246 5.124044 5.641260 5.650448 6.684379 23 H 4.654771 4.639700 5.372871 5.712743 6.291289 16 17 18 19 20 16 C 0.000000 17 H 1.098270 0.000000 18 H 1.098676 1.747052 0.000000 19 O 3.947686 4.029121 4.898190 0.000000 20 O 4.375682 4.650033 5.403282 2.288564 0.000000 21 C 4.822068 5.009968 5.823022 1.420465 1.420759 22 H 5.642195 5.663177 6.682099 2.075045 2.075335 23 H 5.370936 5.720610 6.282195 2.062856 2.062163 21 22 23 21 C 0.000000 22 H 1.104517 0.000000 23 H 1.093591 1.806685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812111 -0.699821 1.469717 2 6 0 1.096514 -1.365444 0.291111 3 6 0 1.109750 1.367254 0.282688 4 6 0 0.817919 0.711589 1.464238 5 1 0 0.367982 -1.234615 2.305460 6 1 0 0.377832 1.256136 2.295861 7 6 0 -0.755202 -0.693003 -0.887210 8 1 0 -0.451996 -1.347820 -1.692806 9 6 0 -0.757250 0.690336 -0.891985 10 1 0 -0.448884 1.344477 -1.695779 11 1 0 0.972945 2.446228 0.229513 12 1 0 0.955178 -2.444269 0.246978 13 6 0 2.083037 0.772376 -0.713352 14 1 0 1.877224 1.158837 -1.720704 15 1 0 3.090229 1.134115 -0.464318 16 6 0 2.081883 -0.785241 -0.702606 17 1 0 1.886942 -1.184788 -1.706876 18 1 0 3.085051 -1.145318 -0.435983 19 8 0 -1.800440 -1.143710 -0.083500 20 8 0 -1.796308 1.144850 -0.085375 21 6 0 -2.587176 0.002052 0.209750 22 1 0 -3.497590 0.003103 -0.415633 23 1 0 -2.850451 0.004204 1.271175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529202 0.9986310 0.9271357 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0839659932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002460 0.000164 0.001070 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582895 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061814 0.000053027 -0.000106480 2 6 -0.000150814 -0.000060438 0.000130179 3 6 0.000160335 -0.000085240 -0.000108715 4 6 -0.000063896 0.000019066 0.000109928 5 1 0.000045640 -0.000009424 -0.000022678 6 1 -0.000012346 -0.000004465 0.000001684 7 6 0.000277681 0.000038994 -0.000344885 8 1 -0.000058446 0.000016710 0.000046881 9 6 -0.000454133 0.000044796 0.000079181 10 1 0.000039236 0.000037006 -0.000070336 11 1 -0.000066560 -0.000012691 0.000045186 12 1 0.000045379 -0.000008735 -0.000023007 13 6 -0.000110393 0.000029834 -0.000010875 14 1 -0.000001969 0.000009994 0.000014376 15 1 0.000020434 -0.000010461 0.000007268 16 6 0.000137435 0.000037415 -0.000005384 17 1 0.000008857 0.000000739 -0.000009790 18 1 -0.000009273 0.000000417 -0.000009997 19 8 -0.000219167 -0.000091237 0.000123581 20 8 0.000316627 -0.000047028 0.000068119 21 6 0.000060537 0.000023541 0.000092700 22 1 -0.000047138 -0.000013043 -0.000030372 23 1 0.000020157 0.000031222 0.000023436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454133 RMS 0.000107149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310011 RMS 0.000040196 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00031 0.00237 0.00359 0.00458 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02377 0.02528 0.02834 0.03216 0.03512 Eigenvalues --- 0.03610 0.04080 0.04362 0.04648 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07203 0.07504 Eigenvalues --- 0.07548 0.07943 0.08524 0.09194 0.09446 Eigenvalues --- 0.09541 0.10104 0.10658 0.10962 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18600 0.18980 Eigenvalues --- 0.23130 0.25513 0.25781 0.25892 0.28657 Eigenvalues --- 0.29185 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31968 0.32742 0.33963 0.35269 0.35272 Eigenvalues --- 0.35972 0.36063 0.37273 0.38795 0.39087 Eigenvalues --- 0.41533 0.41592 0.43841 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56440 0.55917 -0.17526 0.17394 0.15659 D63 R13 D33 D3 D46 1 -0.15560 -0.12386 0.11857 -0.11673 -0.11265 RFO step: Lambda0=1.996338025D-10 Lambda=-7.79149435D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242866 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00007 0.00000 -0.00110 -0.00110 2.61263 R2 2.66722 0.00001 0.00000 0.00006 0.00006 2.66728 R3 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R4 4.33793 -0.00005 0.00000 0.01542 0.01542 4.35334 R5 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R6 2.86283 -0.00006 0.00000 -0.00076 -0.00076 2.86207 R7 2.61242 0.00007 0.00000 0.00108 0.00108 2.61350 R8 4.36022 0.00000 0.00000 -0.01566 -0.01566 4.34455 R9 2.05775 0.00000 0.00000 0.00009 0.00009 2.05784 R10 2.86171 0.00005 0.00000 0.00069 0.00069 2.86240 R11 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05425 R12 2.04379 -0.00001 0.00000 -0.00038 -0.00038 2.04341 R13 2.61415 -0.00003 0.00000 0.00004 0.00005 2.61420 R14 2.63317 -0.00007 0.00000 -0.00164 -0.00164 2.63153 R15 2.04324 0.00002 0.00000 0.00039 0.00039 2.04363 R16 2.62994 0.00031 0.00000 0.00282 0.00282 2.63277 R17 2.07566 -0.00002 0.00000 0.00000 0.00000 2.07566 R18 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R19 2.94354 0.00002 0.00000 -0.00003 -0.00002 2.94352 R20 2.07543 0.00001 0.00000 -0.00004 -0.00004 2.07539 R21 2.07620 0.00001 0.00000 0.00019 0.00019 2.07639 R22 2.68429 0.00001 0.00000 0.00064 0.00064 2.68492 R23 2.68485 0.00001 0.00000 -0.00069 -0.00070 2.68415 R24 2.08724 -0.00002 0.00000 -0.00013 -0.00013 2.08711 R25 2.06659 0.00003 0.00000 0.00008 0.00008 2.06667 A1 2.06813 0.00003 0.00000 0.00088 0.00088 2.06901 A2 2.09714 -0.00001 0.00000 -0.00019 -0.00019 2.09695 A3 2.09049 -0.00002 0.00000 -0.00030 -0.00030 2.09020 A4 1.70174 -0.00001 0.00000 -0.00332 -0.00332 1.69842 A5 2.07673 -0.00001 0.00000 0.00075 0.00074 2.07747 A6 2.10410 0.00003 0.00000 0.00084 0.00083 2.10493 A7 1.73626 -0.00003 0.00000 -0.00120 -0.00120 1.73506 A8 1.64666 -0.00001 0.00000 -0.00161 -0.00161 1.64505 A9 2.02335 0.00000 0.00000 0.00100 0.00100 2.02435 A10 1.69629 -0.00002 0.00000 0.00289 0.00290 1.69919 A11 2.07735 0.00000 0.00000 -0.00076 -0.00077 2.07659 A12 2.10775 -0.00002 0.00000 -0.00069 -0.00070 2.10705 A13 1.73572 0.00005 0.00000 0.00149 0.00149 1.73721 A14 1.64081 -0.00001 0.00000 0.00161 0.00161 1.64241 A15 2.02402 0.00002 0.00000 -0.00100 -0.00100 2.02302 A16 2.06970 -0.00002 0.00000 -0.00086 -0.00086 2.06884 A17 2.09009 0.00002 0.00000 0.00021 0.00021 2.09030 A18 2.09637 0.00000 0.00000 0.00003 0.00003 2.09640 A19 1.54964 -0.00001 0.00000 -0.00448 -0.00447 1.54517 A20 1.87119 0.00000 0.00000 -0.00406 -0.00406 1.86713 A21 1.78674 -0.00009 0.00000 -0.00308 -0.00308 1.78367 A22 2.21842 0.00003 0.00000 0.00343 0.00339 2.22182 A23 2.03096 0.00001 0.00000 0.00159 0.00156 2.03252 A24 1.90110 0.00001 0.00000 0.00137 0.00135 1.90246 A25 1.86546 0.00002 0.00000 0.00409 0.00409 1.86955 A26 1.54100 0.00004 0.00000 0.00522 0.00524 1.54623 A27 1.78569 0.00002 0.00000 0.00207 0.00207 1.78776 A28 2.22324 -0.00004 0.00000 -0.00313 -0.00317 2.22008 A29 1.90254 -0.00004 0.00000 -0.00154 -0.00155 1.90099 A30 2.03332 0.00004 0.00000 -0.00146 -0.00149 2.03183 A31 1.92258 0.00000 0.00000 -0.00051 -0.00051 1.92207 A32 1.88677 0.00000 0.00000 0.00013 0.00013 1.88690 A33 1.96904 -0.00002 0.00000 -0.00013 -0.00013 1.96892 A34 1.83774 0.00000 0.00000 0.00026 0.00026 1.83800 A35 1.93694 0.00000 0.00000 -0.00020 -0.00021 1.93674 A36 1.90533 0.00002 0.00000 0.00050 0.00050 1.90583 A37 1.96924 0.00002 0.00000 0.00018 0.00018 1.96942 A38 1.92306 0.00000 0.00000 0.00046 0.00046 1.92352 A39 1.88514 -0.00001 0.00000 -0.00016 -0.00016 1.88497 A40 1.93650 0.00000 0.00000 0.00013 0.00013 1.93664 A41 1.90575 -0.00001 0.00000 -0.00042 -0.00043 1.90533 A42 1.83874 0.00000 0.00000 -0.00024 -0.00024 1.83849 A43 1.84797 0.00010 0.00000 -0.00025 -0.00025 1.84772 A44 1.84762 -0.00002 0.00000 0.00067 0.00067 1.84829 A45 1.87299 -0.00003 0.00000 -0.00002 -0.00003 1.87296 A46 1.91814 -0.00003 0.00000 -0.00047 -0.00047 1.91767 A47 1.91272 0.00002 0.00000 -0.00073 -0.00073 1.91199 A48 1.91819 -0.00001 0.00000 -0.00046 -0.00046 1.91773 A49 1.91138 0.00003 0.00000 0.00128 0.00129 1.91267 A50 1.92956 0.00002 0.00000 0.00039 0.00039 1.92995 D1 -1.15256 -0.00003 0.00000 -0.00087 -0.00087 -1.15343 D2 -2.98937 0.00000 0.00000 0.00235 0.00235 -2.98702 D3 0.58553 -0.00004 0.00000 -0.00464 -0.00464 0.58089 D4 1.73909 -0.00003 0.00000 0.00088 0.00088 1.73997 D5 -0.09772 0.00001 0.00000 0.00410 0.00410 -0.09362 D6 -2.80601 -0.00003 0.00000 -0.00289 -0.00289 -2.80890 D7 -0.00202 0.00004 0.00000 0.00632 0.00632 0.00430 D8 2.89228 0.00002 0.00000 0.00356 0.00356 2.89584 D9 -2.89464 0.00003 0.00000 0.00456 0.00456 -2.89008 D10 -0.00034 0.00001 0.00000 0.00180 0.00180 0.00146 D11 -3.04403 0.00002 0.00000 0.00016 0.00016 -3.04386 D12 0.99302 0.00000 0.00000 -0.00091 -0.00091 0.99211 D13 -1.00634 0.00003 0.00000 0.00047 0.00047 -1.00587 D14 -0.92923 0.00000 0.00000 -0.00028 -0.00027 -0.92950 D15 3.10782 -0.00002 0.00000 -0.00134 -0.00134 3.10648 D16 1.10846 0.00001 0.00000 0.00004 0.00004 1.10850 D17 1.11652 0.00000 0.00000 0.00018 0.00019 1.11671 D18 -1.12962 -0.00003 0.00000 -0.00089 -0.00088 -1.13050 D19 -3.12898 0.00000 0.00000 0.00050 0.00050 -3.12848 D20 -0.56000 0.00003 0.00000 0.00101 0.00102 -0.55899 D21 -2.73503 0.00002 0.00000 0.00035 0.00035 -2.73468 D22 1.54819 0.00002 0.00000 0.00049 0.00049 1.54868 D23 1.20902 0.00002 0.00000 -0.00372 -0.00372 1.20530 D24 -0.96601 0.00001 0.00000 -0.00439 -0.00439 -0.97040 D25 -2.96597 0.00001 0.00000 -0.00425 -0.00425 -2.97022 D26 3.00228 -0.00001 0.00000 -0.00571 -0.00571 2.99656 D27 0.82725 -0.00002 0.00000 -0.00638 -0.00638 0.82087 D28 -1.17271 -0.00002 0.00000 -0.00624 -0.00624 -1.17896 D29 1.15158 -0.00004 0.00000 -0.00065 -0.00065 1.15093 D30 -1.74180 -0.00002 0.00000 0.00209 0.00209 -1.73971 D31 2.98462 0.00000 0.00000 0.00265 0.00265 2.98727 D32 0.09124 0.00002 0.00000 0.00539 0.00539 0.09663 D33 -0.57702 -0.00001 0.00000 -0.00420 -0.00420 -0.58123 D34 2.81277 0.00001 0.00000 -0.00146 -0.00146 2.81131 D35 -0.99960 0.00000 0.00000 -0.00107 -0.00107 -1.00067 D36 3.03674 0.00002 0.00000 -0.00048 -0.00049 3.03626 D37 0.99872 -0.00004 0.00000 -0.00033 -0.00033 0.99839 D38 -3.11344 0.00000 0.00000 -0.00142 -0.00143 -3.11486 D39 0.92291 0.00002 0.00000 -0.00084 -0.00084 0.92206 D40 -1.11512 -0.00004 0.00000 -0.00069 -0.00069 -1.11581 D41 1.12472 -0.00003 0.00000 -0.00100 -0.00100 1.12372 D42 -1.12212 0.00000 0.00000 -0.00041 -0.00042 -1.12254 D43 3.12304 -0.00006 0.00000 -0.00027 -0.00027 3.12277 D44 2.71665 -0.00001 0.00000 -0.00013 -0.00013 2.71652 D45 -1.56710 -0.00001 0.00000 -0.00002 -0.00002 -1.56713 D46 0.54155 0.00000 0.00000 0.00062 0.00061 0.54217 D47 0.95696 0.00002 0.00000 -0.00441 -0.00441 0.95255 D48 2.95639 0.00002 0.00000 -0.00430 -0.00430 2.95209 D49 -1.21814 0.00003 0.00000 -0.00366 -0.00366 -1.22180 D50 -0.83280 -0.00003 0.00000 -0.00674 -0.00673 -0.83953 D51 1.16663 -0.00003 0.00000 -0.00662 -0.00662 1.16001 D52 -3.00790 -0.00002 0.00000 -0.00599 -0.00598 -3.01388 D53 0.00381 0.00002 0.00000 0.00118 0.00118 0.00500 D54 1.76854 0.00007 0.00000 0.01017 0.01016 1.77869 D55 -1.91416 0.00000 0.00000 -0.00245 -0.00245 -1.91661 D56 -1.77504 0.00002 0.00000 0.00896 0.00898 -1.76606 D57 -0.01032 0.00007 0.00000 0.01795 0.01795 0.00764 D58 2.59017 0.00001 0.00000 0.00533 0.00534 2.59551 D59 1.92509 -0.00008 0.00000 -0.00368 -0.00368 1.92141 D60 -2.59337 -0.00003 0.00000 0.00531 0.00529 -2.58808 D61 0.00711 -0.00010 0.00000 -0.00731 -0.00731 -0.00020 D62 2.15537 0.00004 0.00000 -0.00007 -0.00007 2.15530 D63 -2.47236 -0.00002 0.00000 -0.00638 -0.00637 -2.47873 D64 0.17801 0.00008 0.00000 0.00541 0.00541 0.18342 D65 -2.16015 0.00007 0.00000 0.00102 0.00102 -2.15913 D66 -0.18918 0.00008 0.00000 0.00600 0.00599 -0.18318 D67 2.47741 0.00000 0.00000 -0.00566 -0.00567 2.47175 D68 0.01096 -0.00002 0.00000 0.00072 0.00072 0.01168 D69 2.17863 -0.00001 0.00000 0.00157 0.00157 2.18020 D70 -2.08543 -0.00001 0.00000 0.00110 0.00110 -2.08433 D71 -2.15626 -0.00001 0.00000 0.00164 0.00164 -2.15462 D72 0.01140 0.00000 0.00000 0.00249 0.00249 0.01389 D73 2.03053 0.00000 0.00000 0.00202 0.00202 2.03255 D74 2.10900 -0.00002 0.00000 0.00115 0.00115 2.11015 D75 -2.00652 -0.00001 0.00000 0.00200 0.00200 -2.00453 D76 0.01261 -0.00001 0.00000 0.00153 0.00153 0.01413 D77 -0.29350 -0.00003 0.00000 -0.00168 -0.00167 -0.29517 D78 1.79182 -0.00008 0.00000 -0.00251 -0.00251 1.78930 D79 -2.36762 -0.00006 0.00000 -0.00280 -0.00280 -2.37042 D80 0.29774 -0.00005 0.00000 -0.00260 -0.00261 0.29513 D81 -1.78754 0.00001 0.00000 -0.00176 -0.00176 -1.78930 D82 2.37273 -0.00003 0.00000 -0.00278 -0.00278 2.36995 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008422 0.001800 NO RMS Displacement 0.002428 0.001200 NO Predicted change in Energy=-3.903385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643109 0.058295 0.076174 2 6 0 -1.966751 0.718989 -1.094371 3 6 0 -1.968801 -2.013815 -1.094405 4 6 0 -1.646697 -1.353164 0.077129 5 1 0 -1.174130 0.597258 0.895555 6 1 0 -1.181710 -1.893465 0.897838 7 6 0 -0.143547 0.039999 -2.328021 8 1 0 -0.474884 0.691765 -3.124691 9 6 0 -0.144025 -1.343359 -2.321704 10 1 0 -0.470211 -2.000736 -3.116048 11 1 0 -1.833953 -3.093178 -1.145641 12 1 0 -1.826701 1.797476 -1.148465 13 6 0 -2.973320 -1.425543 -2.063549 14 1 0 -2.794214 -1.813512 -3.075412 15 1 0 -3.971194 -1.791280 -1.785053 16 6 0 -2.978396 0.132078 -2.056636 17 1 0 -2.815914 0.529981 -3.067290 18 1 0 -3.974836 0.488280 -1.760766 19 8 0 0.921122 0.496597 -1.555242 20 8 0 0.921525 -1.791891 -1.544254 21 6 0 1.718113 -0.646456 -1.277917 22 1 0 2.609880 -0.649456 -1.929494 23 1 0 2.011781 -0.640980 -0.224462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382546 0.000000 3 C 2.402077 2.732805 0.000000 4 C 1.411464 2.401804 1.383006 0.000000 5 H 1.087110 2.145430 3.377743 2.167322 0.000000 6 H 2.167346 3.377884 2.145467 1.087061 2.490736 7 C 2.833579 2.303691 3.011895 3.159922 3.429881 8 H 3.465771 2.519644 3.697839 3.975743 4.081698 9 C 3.156217 3.013629 2.299039 2.830640 3.895879 10 H 3.975623 3.704553 2.516542 3.464080 4.830945 11 H 3.385415 3.814824 1.088960 2.134919 4.268626 12 H 2.134993 1.088887 3.814323 3.385412 2.458534 13 C 2.923979 2.559591 1.514715 2.519459 4.010624 14 H 3.842030 3.320057 2.155416 3.386330 4.919864 15 H 3.507858 3.285769 2.129811 3.010474 4.551300 16 C 2.517402 1.514544 2.559303 2.921014 3.491017 17 H 3.388115 2.156203 3.328779 3.847164 4.290003 18 H 2.999364 2.128313 3.275469 3.491276 3.861589 19 O 3.070652 2.932861 3.855671 3.560891 3.225930 20 O 3.553354 3.853447 2.933530 3.068734 4.006554 21 C 3.691619 3.934000 3.936583 3.695610 3.825687 22 H 4.755158 4.849291 4.850069 4.758171 4.884048 23 H 3.733308 4.293596 4.299594 3.739335 3.596901 6 7 8 9 10 6 H 0.000000 7 C 3.901568 0.000000 8 H 4.833608 1.081326 0.000000 9 C 3.427078 1.383373 2.212688 0.000000 10 H 4.077870 2.211853 2.692519 1.081445 0.000000 11 H 2.457751 3.751306 4.482132 2.702008 2.633577 12 H 4.269241 2.704271 2.637323 3.751365 4.487523 13 C 3.492654 3.197714 3.442557 2.842237 2.775636 14 H 4.288739 3.319658 3.414401 2.795107 2.331887 15 H 3.871636 4.277765 4.492697 3.890482 3.751307 16 C 4.007471 2.849297 2.778769 3.206374 3.458647 17 H 4.926048 2.815696 2.347315 3.347281 3.450974 18 H 4.532377 3.898911 3.761829 4.283068 4.507148 19 O 4.018943 1.392548 2.109525 2.259965 3.257084 20 O 3.224551 2.259313 3.258265 1.393200 2.109759 21 C 3.833786 2.244932 3.163961 2.245601 3.162525 22 H 4.890554 2.866275 3.569753 2.866936 3.566626 23 H 3.609247 3.087739 4.046114 3.088569 4.046046 11 12 13 14 15 11 H 0.000000 12 H 4.890661 0.000000 13 C 2.218495 3.541182 0.000000 14 H 2.506724 4.205763 1.098392 0.000000 15 H 2.582942 4.228861 1.098670 1.746655 0.000000 16 C 3.541460 2.219173 1.557645 2.203894 2.181447 17 H 4.217139 2.503393 2.203711 2.343607 2.892586 18 H 4.217654 2.589091 2.181153 2.901794 2.279692 19 O 4.543644 3.067293 4.372605 4.631549 5.405733 20 O 3.073255 4.537946 3.946353 4.018909 4.898641 21 C 4.315219 4.307583 4.820139 4.995409 5.825463 22 H 5.131652 5.126473 5.638475 5.645563 6.680954 23 H 4.653119 4.640451 5.371127 5.709670 6.289246 16 17 18 19 20 16 C 0.000000 17 H 1.098247 0.000000 18 H 1.098778 1.746953 0.000000 19 O 3.948482 4.031481 4.900277 0.000000 20 O 4.378764 4.656090 5.405591 2.288515 0.000000 21 C 4.823870 5.014306 5.824984 1.420801 1.420391 22 H 5.644093 5.667882 6.684414 2.074947 2.074635 23 H 5.371810 5.723587 6.282916 2.062666 2.062791 21 22 23 21 C 0.000000 22 H 1.104450 0.000000 23 H 1.093635 1.806911 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812376 -0.703989 1.467526 2 6 0 1.102281 -1.366300 0.289081 3 6 0 1.103586 1.366502 0.285055 4 6 0 0.815607 0.707471 1.466347 5 1 0 0.367387 -1.241874 2.300876 6 1 0 0.374353 1.248851 2.299356 7 6 0 -0.755951 -0.689514 -0.892413 8 1 0 -0.447567 -1.342355 -1.697375 9 6 0 -0.755667 0.693852 -0.888103 10 1 0 -0.452721 1.350154 -1.692475 11 1 0 0.967022 2.445758 0.236180 12 1 0 0.961021 -2.444896 0.240603 13 6 0 2.079877 0.777060 -0.711828 14 1 0 1.871538 1.163524 -1.718658 15 1 0 3.085273 1.143429 -0.462774 16 6 0 2.085574 -0.780548 -0.702824 17 1 0 1.894100 -1.179949 -1.707794 18 1 0 3.090235 -1.136092 -0.435322 19 8 0 -1.797750 -1.145240 -0.088573 20 8 0 -1.798458 1.143262 -0.080870 21 6 0 -2.586716 -0.001970 0.209994 22 1 0 -3.496917 -0.000118 -0.415579 23 1 0 -2.849857 -0.005991 1.271492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528949 0.9988336 0.9273106 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0975470049 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001594 0.000128 -0.000795 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490584025 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031863 -0.000027826 0.000096210 2 6 0.000034147 0.000017434 -0.000087076 3 6 -0.000039981 0.000017369 0.000115838 4 6 -0.000006974 -0.000032243 -0.000123801 5 1 0.000000130 -0.000006635 -0.000006012 6 1 -0.000003382 -0.000005201 0.000007835 7 6 -0.000162070 -0.000022178 0.000084543 8 1 0.000046875 -0.000020719 -0.000034782 9 6 0.000360236 0.000031493 -0.000051135 10 1 -0.000048600 -0.000007532 0.000032140 11 1 0.000038914 0.000009061 -0.000015225 12 1 -0.000039025 0.000011369 0.000026247 13 6 0.000053834 0.000002122 -0.000009382 14 1 -0.000032166 -0.000003811 -0.000001237 15 1 -0.000003249 0.000005746 0.000033117 16 6 -0.000055404 0.000009828 0.000009716 17 1 0.000035940 -0.000003020 -0.000004300 18 1 0.000002326 0.000009006 -0.000040254 19 8 0.000029920 -0.000048372 0.000038774 20 8 -0.000266000 -0.000019282 0.000024896 21 6 -0.000014020 0.000086444 -0.000103469 22 1 0.000039059 0.000026451 0.000015055 23 1 -0.000002377 -0.000029504 -0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360236 RMS 0.000070245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186170 RMS 0.000025031 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00037 0.00326 0.00384 0.00528 Eigenvalues --- 0.01347 0.01443 0.01497 0.01602 0.02302 Eigenvalues --- 0.02389 0.02529 0.02834 0.03216 0.03542 Eigenvalues --- 0.03627 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07201 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09196 0.09473 Eigenvalues --- 0.09547 0.10132 0.10659 0.10969 0.11803 Eigenvalues --- 0.11868 0.12647 0.14570 0.18600 0.18982 Eigenvalues --- 0.23132 0.25514 0.25813 0.25893 0.28658 Eigenvalues --- 0.29239 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31974 0.32748 0.33970 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37321 0.38795 0.39096 Eigenvalues --- 0.41579 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56183 0.56152 0.17539 -0.17384 -0.15680 D67 R13 D33 D3 D46 1 0.15571 -0.12383 0.11786 -0.11748 -0.11311 RFO step: Lambda0=9.714685747D-09 Lambda=-4.40756460D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577618 RMS(Int)= 0.00002024 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00007 0.00000 0.00040 0.00040 2.61303 R2 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66727 R3 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R4 4.35334 -0.00001 0.00000 -0.00386 -0.00386 4.34948 R5 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R6 2.86207 0.00001 0.00000 0.00014 0.00014 2.86222 R7 2.61350 -0.00009 0.00000 -0.00038 -0.00038 2.61312 R8 4.34455 0.00001 0.00000 0.00427 0.00427 4.34882 R9 2.05784 0.00000 0.00000 -0.00007 -0.00007 2.05776 R10 2.86240 0.00000 0.00000 -0.00012 -0.00012 2.86228 R11 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R12 2.04341 0.00000 0.00000 0.00012 0.00012 2.04353 R13 2.61420 -0.00004 0.00000 0.00000 -0.00001 2.61419 R14 2.63153 -0.00001 0.00000 0.00011 0.00011 2.63164 R15 2.04363 0.00000 0.00000 -0.00013 -0.00013 2.04350 R16 2.63277 -0.00019 0.00000 -0.00057 -0.00057 2.63220 R17 2.07566 0.00000 0.00000 -0.00014 -0.00014 2.07552 R18 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R19 2.94352 0.00000 0.00000 -0.00001 -0.00001 2.94351 R20 2.07539 0.00001 0.00000 0.00016 0.00016 2.07554 R21 2.07639 -0.00001 0.00000 -0.00009 -0.00009 2.07630 R22 2.68492 -0.00006 0.00000 0.00009 0.00009 2.68501 R23 2.68415 0.00005 0.00000 -0.00006 -0.00005 2.68410 R24 2.08711 0.00002 0.00000 0.00000 0.00000 2.08711 R25 2.06667 -0.00001 0.00000 -0.00002 -0.00002 2.06665 A1 2.06901 -0.00003 0.00000 -0.00003 -0.00004 2.06897 A2 2.09695 0.00002 0.00000 -0.00029 -0.00029 2.09666 A3 2.09020 0.00001 0.00000 0.00002 0.00002 2.09022 A4 1.69842 -0.00002 0.00000 0.00030 0.00031 1.69873 A5 2.07747 0.00000 0.00000 -0.00049 -0.00049 2.07698 A6 2.10493 0.00000 0.00000 0.00116 0.00116 2.10609 A7 1.73506 0.00002 0.00000 0.00131 0.00132 1.73638 A8 1.64505 0.00001 0.00000 -0.00138 -0.00139 1.64366 A9 2.02435 -0.00001 0.00000 -0.00076 -0.00075 2.02360 A10 1.69919 0.00000 0.00000 -0.00005 -0.00005 1.69914 A11 2.07659 -0.00001 0.00000 0.00055 0.00055 2.07714 A12 2.10705 0.00001 0.00000 -0.00121 -0.00122 2.10583 A13 1.73721 -0.00001 0.00000 -0.00148 -0.00147 1.73574 A14 1.64241 0.00000 0.00000 0.00133 0.00132 1.64373 A15 2.02302 0.00000 0.00000 0.00073 0.00074 2.02376 A16 2.06884 0.00003 0.00000 0.00005 0.00004 2.06888 A17 2.09030 -0.00001 0.00000 0.00001 0.00001 2.09031 A18 2.09640 -0.00001 0.00000 0.00035 0.00036 2.09676 A19 1.54517 0.00002 0.00000 0.00024 0.00024 1.54541 A20 1.86713 0.00002 0.00000 0.00102 0.00101 1.86814 A21 1.78367 -0.00001 0.00000 0.00261 0.00262 1.78629 A22 2.22182 -0.00001 0.00000 -0.00103 -0.00103 2.22078 A23 2.03252 0.00001 0.00000 -0.00038 -0.00038 2.03214 A24 1.90246 -0.00001 0.00000 -0.00054 -0.00054 1.90192 A25 1.86955 -0.00001 0.00000 -0.00101 -0.00103 1.86853 A26 1.54623 0.00000 0.00000 -0.00063 -0.00063 1.54561 A27 1.78776 -0.00006 0.00000 -0.00193 -0.00193 1.78583 A28 2.22008 0.00000 0.00000 0.00095 0.00095 2.22102 A29 1.90099 0.00005 0.00000 0.00068 0.00068 1.90167 A30 2.03183 -0.00001 0.00000 0.00022 0.00022 2.03205 A31 1.92207 0.00000 0.00000 0.00071 0.00072 1.92279 A32 1.88690 -0.00001 0.00000 -0.00097 -0.00096 1.88593 A33 1.96892 0.00002 0.00000 0.00029 0.00026 1.96918 A34 1.83800 0.00000 0.00000 0.00027 0.00027 1.83827 A35 1.93674 -0.00001 0.00000 -0.00007 -0.00007 1.93667 A36 1.90583 0.00000 0.00000 -0.00027 -0.00026 1.90557 A37 1.96942 -0.00003 0.00000 -0.00020 -0.00023 1.96919 A38 1.92352 0.00000 0.00000 -0.00070 -0.00070 1.92282 A39 1.88497 0.00001 0.00000 0.00093 0.00094 1.88591 A40 1.93664 0.00001 0.00000 0.00008 0.00009 1.93672 A41 1.90533 0.00001 0.00000 0.00020 0.00021 1.90553 A42 1.83849 -0.00001 0.00000 -0.00027 -0.00027 1.83822 A43 1.84772 -0.00003 0.00000 0.00016 0.00016 1.84788 A44 1.84829 -0.00002 0.00000 -0.00013 -0.00013 1.84816 A45 1.87296 0.00000 0.00000 0.00011 0.00011 1.87307 A46 1.91767 0.00001 0.00000 0.00017 0.00017 1.91784 A47 1.91199 0.00000 0.00000 -0.00004 -0.00004 1.91195 A48 1.91773 0.00004 0.00000 0.00000 0.00001 1.91773 A49 1.91267 -0.00004 0.00000 -0.00011 -0.00011 1.91256 A50 1.92995 -0.00002 0.00000 -0.00013 -0.00013 1.92982 D1 -1.15343 0.00000 0.00000 0.00157 0.00157 -1.15186 D2 -2.98702 -0.00001 0.00000 -0.00003 -0.00003 -2.98705 D3 0.58089 0.00000 0.00000 0.00039 0.00038 0.58127 D4 1.73997 0.00000 0.00000 0.00018 0.00018 1.74015 D5 -0.09362 -0.00001 0.00000 -0.00142 -0.00142 -0.09504 D6 -2.80890 0.00000 0.00000 -0.00100 -0.00101 -2.80990 D7 0.00430 0.00000 0.00000 -0.00502 -0.00501 -0.00072 D8 2.89584 0.00000 0.00000 -0.00313 -0.00313 2.89271 D9 -2.89008 0.00000 0.00000 -0.00359 -0.00359 -2.89367 D10 0.00146 0.00000 0.00000 -0.00170 -0.00170 -0.00024 D11 -3.04386 -0.00001 0.00000 0.00490 0.00490 -3.03896 D12 0.99211 0.00000 0.00000 0.00569 0.00570 0.99781 D13 -1.00587 0.00001 0.00000 0.00478 0.00478 -1.00109 D14 -0.92950 0.00000 0.00000 0.00480 0.00480 -0.92469 D15 3.10648 0.00000 0.00000 0.00560 0.00560 3.11208 D16 1.10850 0.00001 0.00000 0.00468 0.00468 1.11318 D17 1.11671 -0.00001 0.00000 0.00393 0.00394 1.12065 D18 -1.13050 -0.00001 0.00000 0.00473 0.00474 -1.12576 D19 -3.12848 0.00000 0.00000 0.00381 0.00382 -3.12467 D20 -0.55899 0.00001 0.00000 0.00945 0.00944 -0.54954 D21 -2.73468 0.00001 0.00000 0.01003 0.01004 -2.72465 D22 1.54868 0.00001 0.00000 0.01020 0.01020 1.55888 D23 1.20530 -0.00001 0.00000 0.00917 0.00917 1.21447 D24 -0.97040 0.00000 0.00000 0.00976 0.00976 -0.96063 D25 -2.97022 0.00000 0.00000 0.00993 0.00993 -2.96029 D26 2.99656 0.00002 0.00000 0.00980 0.00980 3.00636 D27 0.82087 0.00002 0.00000 0.01039 0.01039 0.83126 D28 -1.17896 0.00002 0.00000 0.01056 0.01056 -1.16840 D29 1.15093 0.00001 0.00000 0.00145 0.00144 1.15237 D30 -1.73971 0.00001 0.00000 -0.00039 -0.00039 -1.74011 D31 2.98727 -0.00001 0.00000 -0.00017 -0.00017 2.98710 D32 0.09663 -0.00001 0.00000 -0.00200 -0.00200 0.09462 D33 -0.58123 0.00001 0.00000 0.00018 0.00019 -0.58104 D34 2.81131 0.00000 0.00000 -0.00165 -0.00165 2.80966 D35 -1.00067 -0.00001 0.00000 0.00582 0.00581 -0.99486 D36 3.03626 -0.00001 0.00000 0.00525 0.00525 3.04151 D37 0.99839 0.00001 0.00000 0.00533 0.00533 1.00372 D38 -3.11486 0.00000 0.00000 0.00563 0.00562 -3.10924 D39 0.92206 0.00000 0.00000 0.00506 0.00506 0.92712 D40 -1.11581 0.00002 0.00000 0.00514 0.00514 -1.11067 D41 1.12372 -0.00001 0.00000 0.00483 0.00481 1.12853 D42 -1.12254 0.00000 0.00000 0.00426 0.00425 -1.11829 D43 3.12277 0.00001 0.00000 0.00434 0.00433 3.12711 D44 2.71652 0.00000 0.00000 0.01028 0.01028 2.72679 D45 -1.56713 0.00000 0.00000 0.01044 0.01044 -1.55668 D46 0.54217 0.00000 0.00000 0.00962 0.00962 0.55179 D47 0.95255 0.00001 0.00000 0.00975 0.00975 0.96230 D48 2.95209 0.00000 0.00000 0.00991 0.00992 2.96201 D49 -1.22180 0.00000 0.00000 0.00909 0.00909 -1.21271 D50 -0.83953 0.00002 0.00000 0.01060 0.01060 -0.82894 D51 1.16001 0.00002 0.00000 0.01076 0.01076 1.17077 D52 -3.01388 0.00001 0.00000 0.00994 0.00994 -3.00394 D53 0.00500 0.00000 0.00000 -0.00666 -0.00666 -0.00167 D54 1.77869 -0.00002 0.00000 -0.00791 -0.00792 1.77078 D55 -1.91661 0.00005 0.00000 -0.00426 -0.00426 -1.92088 D56 -1.76606 -0.00004 0.00000 -0.00735 -0.00735 -1.77341 D57 0.00764 -0.00005 0.00000 -0.00860 -0.00860 -0.00096 D58 2.59551 0.00001 0.00000 -0.00495 -0.00495 2.59057 D59 1.92141 -0.00001 0.00000 -0.00342 -0.00341 1.91799 D60 -2.58808 -0.00003 0.00000 -0.00466 -0.00467 -2.59275 D61 -0.00020 0.00004 0.00000 -0.00101 -0.00101 -0.00122 D62 2.15530 0.00001 0.00000 0.00247 0.00246 2.15776 D63 -2.47873 0.00002 0.00000 0.00399 0.00399 -2.47475 D64 0.18342 0.00000 0.00000 0.00031 0.00031 0.18373 D65 -2.15913 -0.00002 0.00000 0.00308 0.00309 -2.15604 D66 -0.18318 -0.00005 0.00000 0.00130 0.00130 -0.18189 D67 2.47175 0.00001 0.00000 0.00475 0.00474 2.47649 D68 0.01168 0.00000 0.00000 -0.01329 -0.01329 -0.00160 D69 2.18020 -0.00001 0.00000 -0.01431 -0.01431 2.16589 D70 -2.08433 -0.00001 0.00000 -0.01447 -0.01447 -2.09880 D71 -2.15462 -0.00001 0.00000 -0.01438 -0.01438 -2.16900 D72 0.01389 -0.00002 0.00000 -0.01540 -0.01540 -0.00151 D73 2.03255 -0.00002 0.00000 -0.01556 -0.01556 2.01699 D74 2.11015 -0.00001 0.00000 -0.01451 -0.01452 2.09563 D75 -2.00453 -0.00002 0.00000 -0.01554 -0.01554 -2.02007 D76 0.01413 -0.00001 0.00000 -0.01570 -0.01570 -0.00156 D77 -0.29517 -0.00002 0.00000 0.00046 0.00046 -0.29471 D78 1.78930 0.00004 0.00000 0.00063 0.00063 1.78993 D79 -2.37042 0.00002 0.00000 0.00055 0.00055 -2.36987 D80 0.29513 0.00005 0.00000 -0.00113 -0.00113 0.29400 D81 -1.78930 0.00001 0.00000 -0.00141 -0.00141 -1.79071 D82 2.36995 0.00003 0.00000 -0.00118 -0.00118 2.36877 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.026482 0.001800 NO RMS Displacement 0.005776 0.001200 NO Predicted change in Energy=-2.209440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645607 0.058398 0.076566 2 6 0 -1.968409 0.718501 -1.094792 3 6 0 -1.967123 -2.014300 -1.093826 4 6 0 -1.644496 -1.353061 0.076995 5 1 0 -1.179435 0.598619 0.896691 6 1 0 -1.177303 -1.892141 0.897288 7 6 0 -0.143372 0.044106 -2.324431 8 1 0 -0.471732 0.699195 -3.119694 9 6 0 -0.144009 -1.339263 -2.325311 10 1 0 -0.473673 -1.993234 -3.120933 11 1 0 -1.828853 -3.093128 -1.146362 12 1 0 -1.831664 1.797512 -1.147653 13 6 0 -2.975904 -1.427517 -2.059340 14 1 0 -2.805898 -1.821424 -3.070398 15 1 0 -3.972913 -1.788128 -1.771039 16 6 0 -2.975741 0.130123 -2.060797 17 1 0 -2.804123 0.522158 -3.072322 18 1 0 -3.973142 0.491451 -1.774724 19 8 0 0.921534 0.495867 -1.549037 20 8 0 0.921741 -1.792755 -1.551560 21 6 0 1.718273 -0.648973 -1.278193 22 1 0 2.610425 -0.648324 -1.929252 23 1 0 2.011454 -0.649799 -0.224598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382757 0.000000 3 C 2.401929 2.732802 0.000000 4 C 1.411459 2.401952 1.382804 0.000000 5 H 1.087089 2.145427 3.377863 2.167312 0.000000 6 H 2.167371 3.377823 2.145525 1.087088 2.490762 7 C 2.832260 2.301647 3.012888 3.157894 3.428781 8 H 3.464777 2.518064 3.701809 3.975670 4.079499 9 C 3.158681 3.012807 2.301299 2.832442 3.899846 10 H 3.975754 3.700404 2.517935 3.465168 4.832919 11 H 3.385446 3.814532 1.088921 2.135047 4.269053 12 H 2.134912 1.088925 3.814598 3.385396 2.458067 13 C 2.922281 2.559452 1.514652 2.518356 4.008822 14 H 3.844917 3.325001 2.155825 3.387374 4.923392 15 H 3.498521 3.280021 2.129075 3.004336 4.540580 16 C 2.518476 1.514620 2.559471 2.922704 3.491840 17 H 3.387141 2.155828 3.323948 3.844395 4.289350 18 H 3.005366 2.129041 3.281237 3.500525 3.866878 19 O 3.069883 2.933884 3.853894 3.556266 3.225867 20 O 3.559331 3.855906 2.933282 3.071009 4.015912 21 C 3.694785 3.936400 3.934495 3.693304 3.831882 22 H 4.757790 4.850799 4.849513 4.756683 4.889157 23 H 3.737156 4.297532 4.294938 3.735171 3.605219 6 7 8 9 10 6 H 0.000000 7 C 3.898402 0.000000 8 H 4.832081 1.081391 0.000000 9 C 3.429070 1.383370 2.212185 0.000000 10 H 4.080615 2.212300 2.692430 1.081374 0.000000 11 H 2.458332 3.751124 4.485258 2.702714 2.635377 12 H 4.268901 2.703621 2.635273 3.751589 4.484164 13 C 3.491776 3.202996 3.452265 2.845727 2.776360 14 H 4.289506 3.335524 3.435737 2.805938 2.339091 15 H 3.866035 4.281204 4.501546 3.894766 3.756189 16 C 4.009264 2.845912 2.777619 3.201214 3.448605 17 H 4.922722 2.804901 2.339580 3.331534 3.429367 18 H 4.542893 3.894795 3.756591 4.279827 4.498024 19 O 4.011510 1.392605 2.109383 2.259577 3.257773 20 O 3.226875 2.259614 3.257396 1.392900 2.109575 21 C 3.829170 2.245149 3.163037 2.245228 3.163440 22 H 4.887054 2.866884 3.568284 2.867258 3.569391 23 H 3.601418 3.087730 4.045686 3.087778 4.045915 11 12 13 14 15 11 H 0.000000 12 H 4.890642 0.000000 13 C 2.218900 3.541366 0.000000 14 H 2.504748 4.212218 1.098318 0.000000 15 H 2.586549 4.222603 1.098719 1.746816 0.000000 16 C 3.541312 2.218768 1.557640 2.203787 2.181284 17 H 4.210792 2.505305 2.203831 2.343584 2.897729 18 H 4.223982 2.585525 2.181267 2.896657 2.279583 19 O 4.539567 3.071724 4.376053 4.645227 5.405694 20 O 3.069352 4.542510 3.947516 4.025294 4.899574 21 C 4.309684 4.313280 4.821993 5.005473 5.824960 22 H 5.128077 5.130805 5.641909 5.658174 6.683152 23 H 4.644078 4.648754 5.370741 5.716482 6.284895 16 17 18 19 20 16 C 0.000000 17 H 1.098329 0.000000 18 H 1.098728 1.746799 0.000000 19 O 3.947711 4.025122 4.899878 0.000000 20 O 4.375746 4.642586 5.406226 2.288624 0.000000 21 C 4.822160 5.004249 5.825745 1.420848 1.420362 22 H 5.641678 5.656321 6.683286 2.075111 2.074615 23 H 5.371407 5.716012 6.286551 2.062671 2.062680 21 22 23 21 C 0.000000 22 H 1.104451 0.000000 23 H 1.093626 1.806824 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815196 -0.707845 1.466020 2 6 0 1.103992 -1.366644 0.285089 3 6 0 1.102097 1.366154 0.288957 4 6 0 0.813769 0.703612 1.467961 5 1 0 0.373169 -1.249044 2.298774 6 1 0 0.370473 1.241715 2.302043 7 6 0 -0.756149 -0.691451 -0.890312 8 1 0 -0.450874 -1.345625 -1.695464 9 6 0 -0.755861 0.691919 -0.889761 10 1 0 -0.449599 1.346805 -1.693937 11 1 0 0.962106 2.445001 0.241590 12 1 0 0.966022 -2.445635 0.235091 13 6 0 2.082544 0.780643 -0.706066 14 1 0 1.883150 1.175558 -1.711345 15 1 0 3.087421 1.141218 -0.446468 16 6 0 2.082703 -0.776994 -0.709150 17 1 0 1.881867 -1.168021 -1.715674 18 1 0 3.088076 -1.138356 -0.452548 19 8 0 -1.797978 -1.144300 -0.084789 20 8 0 -1.798793 1.144324 -0.084905 21 6 0 -2.586781 0.000047 0.210283 22 1 0 -3.497467 -0.000160 -0.414587 23 1 0 -2.849235 -0.000301 1.271950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527976 0.9987041 0.9272051 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0813239504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000855 -0.000065 -0.000051 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585900 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031922 -0.000001253 0.000009392 2 6 -0.000016309 0.000016958 0.000020268 3 6 0.000019229 0.000017449 0.000016142 4 6 -0.000018543 -0.000021945 -0.000034828 5 1 0.000007269 -0.000000458 -0.000005755 6 1 0.000005785 0.000002499 -0.000002642 7 6 -0.000044619 -0.000033968 -0.000091707 8 1 -0.000031042 -0.000004272 0.000005975 9 6 0.000122334 0.000034851 0.000006623 10 1 0.000019335 0.000013472 -0.000015672 11 1 -0.000011029 -0.000000824 0.000016375 12 1 0.000003250 0.000002183 0.000002323 13 6 0.000013837 -0.000015746 -0.000001471 14 1 -0.000000682 0.000003014 -0.000001046 15 1 0.000000561 -0.000007249 0.000000615 16 6 -0.000002497 0.000006673 -0.000003045 17 1 0.000006070 0.000002616 -0.000000277 18 1 0.000003353 0.000002893 -0.000008568 19 8 0.000038054 -0.000111119 0.000076183 20 8 -0.000203317 -0.000065112 0.000051829 21 6 0.000027097 0.000152434 -0.000045147 22 1 0.000023193 0.000022905 0.000001295 23 1 0.000006748 -0.000015999 0.000003138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203317 RMS 0.000043595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102100 RMS 0.000018509 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00313 0.00323 0.00539 Eigenvalues --- 0.01346 0.01444 0.01498 0.01602 0.02303 Eigenvalues --- 0.02401 0.02531 0.02833 0.03215 0.03539 Eigenvalues --- 0.03626 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07190 0.07201 0.07505 Eigenvalues --- 0.07542 0.07950 0.08525 0.09195 0.09486 Eigenvalues --- 0.09555 0.10151 0.10659 0.10970 0.11804 Eigenvalues --- 0.11868 0.12652 0.14570 0.18601 0.18982 Eigenvalues --- 0.23132 0.25514 0.25829 0.25894 0.28658 Eigenvalues --- 0.29246 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31978 0.32751 0.33973 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37334 0.38795 0.39099 Eigenvalues --- 0.41579 0.41598 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56277 0.56060 0.17492 -0.17416 -0.15725 D67 R13 D3 D33 D20 1 0.15644 -0.12382 -0.11779 0.11743 0.11191 RFO step: Lambda0=9.351694499D-09 Lambda=-1.14617032D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117894 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 0.00001 0.00000 -0.00004 -0.00004 2.61299 R2 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66725 R3 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05430 R4 4.34948 -0.00002 0.00000 0.00065 0.00065 4.35014 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R7 2.61312 -0.00003 0.00000 0.00000 0.00000 2.61312 R8 4.34882 -0.00001 0.00000 -0.00165 -0.00165 4.34717 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86228 -0.00001 0.00000 -0.00003 -0.00003 2.86225 R11 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R12 2.04353 0.00000 0.00000 -0.00003 -0.00003 2.04351 R13 2.61419 -0.00005 0.00000 0.00001 0.00001 2.61420 R14 2.63164 0.00003 0.00000 0.00044 0.00044 2.63209 R15 2.04350 0.00000 0.00000 0.00007 0.00007 2.04357 R16 2.63220 -0.00007 0.00000 -0.00009 -0.00009 2.63211 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R19 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R20 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R21 2.07630 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68501 -0.00009 0.00000 -0.00078 -0.00078 2.68423 R23 2.68410 0.00010 0.00000 0.00061 0.00061 2.68470 R24 2.08711 0.00002 0.00000 0.00010 0.00010 2.08721 R25 2.06665 0.00000 0.00000 -0.00006 -0.00006 2.06660 A1 2.06897 -0.00001 0.00000 0.00002 0.00002 2.06900 A2 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A3 2.09022 0.00000 0.00000 0.00004 0.00004 2.09026 A4 1.69873 -0.00002 0.00000 -0.00038 -0.00038 1.69834 A5 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A6 2.10609 0.00001 0.00000 0.00012 0.00012 2.10621 A7 1.73638 0.00001 0.00000 -0.00011 -0.00011 1.73627 A8 1.64366 0.00000 0.00000 -0.00023 -0.00023 1.64343 A9 2.02360 0.00000 0.00000 0.00010 0.00010 2.02370 A10 1.69914 -0.00001 0.00000 -0.00016 -0.00016 1.69898 A11 2.07714 -0.00001 0.00000 -0.00022 -0.00022 2.07692 A12 2.10583 0.00001 0.00000 0.00003 0.00003 2.10585 A13 1.73574 0.00001 0.00000 0.00034 0.00034 1.73608 A14 1.64373 0.00000 0.00000 0.00050 0.00050 1.64423 A15 2.02376 0.00000 0.00000 -0.00008 -0.00008 2.02368 A16 2.06888 0.00001 0.00000 -0.00001 -0.00001 2.06887 A17 2.09031 -0.00001 0.00000 -0.00008 -0.00008 2.09023 A18 2.09676 0.00000 0.00000 -0.00004 -0.00004 2.09672 A19 1.54541 0.00000 0.00000 -0.00014 -0.00014 1.54528 A20 1.86814 0.00002 0.00000 -0.00011 -0.00012 1.86802 A21 1.78629 -0.00003 0.00000 -0.00073 -0.00073 1.78556 A22 2.22078 0.00000 0.00000 0.00048 0.00048 2.22126 A23 2.03214 0.00002 0.00000 0.00035 0.00035 2.03249 A24 1.90192 -0.00002 0.00000 -0.00031 -0.00031 1.90161 A25 1.86853 -0.00001 0.00000 0.00018 0.00018 1.86871 A26 1.54561 0.00002 0.00000 0.00074 0.00074 1.54635 A27 1.78583 -0.00005 0.00000 -0.00078 -0.00078 1.78505 A28 2.22102 -0.00002 0.00000 -0.00043 -0.00043 2.22059 A29 1.90167 0.00003 0.00000 -0.00002 -0.00002 1.90165 A30 2.03205 0.00000 0.00000 0.00032 0.00032 2.03237 A31 1.92279 0.00000 0.00000 0.00002 0.00002 1.92282 A32 1.88593 0.00000 0.00000 -0.00004 -0.00004 1.88589 A33 1.96918 0.00000 0.00000 -0.00003 -0.00003 1.96915 A34 1.83827 0.00000 0.00000 0.00002 0.00002 1.83830 A35 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A36 1.90557 0.00000 0.00000 0.00004 0.00004 1.90560 A37 1.96919 -0.00001 0.00000 0.00001 0.00001 1.96920 A38 1.92282 0.00000 0.00000 -0.00011 -0.00011 1.92271 A39 1.88591 0.00000 0.00000 0.00010 0.00010 1.88601 A40 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A41 1.90553 0.00000 0.00000 0.00005 0.00005 1.90559 A42 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A43 1.84788 0.00002 0.00000 -0.00025 -0.00025 1.84763 A44 1.84816 -0.00001 0.00000 -0.00067 -0.00067 1.84749 A45 1.87307 -0.00003 0.00000 -0.00035 -0.00035 1.87272 A46 1.91784 0.00000 0.00000 0.00000 0.00000 1.91784 A47 1.91195 0.00001 0.00000 0.00043 0.00043 1.91239 A48 1.91773 0.00004 0.00000 0.00022 0.00022 1.91796 A49 1.91256 -0.00001 0.00000 -0.00045 -0.00045 1.91211 A50 1.92982 -0.00001 0.00000 0.00013 0.00013 1.92995 D1 -1.15186 0.00000 0.00000 -0.00024 -0.00024 -1.15209 D2 -2.98705 0.00000 0.00000 0.00010 0.00010 -2.98694 D3 0.58127 -0.00001 0.00000 -0.00072 -0.00072 0.58056 D4 1.74015 0.00000 0.00000 0.00001 0.00001 1.74016 D5 -0.09504 0.00000 0.00000 0.00036 0.00036 -0.09468 D6 -2.80990 -0.00001 0.00000 -0.00047 -0.00047 -2.81037 D7 -0.00072 0.00001 0.00000 0.00089 0.00089 0.00018 D8 2.89271 0.00000 0.00000 0.00030 0.00030 2.89301 D9 -2.89367 0.00001 0.00000 0.00065 0.00065 -2.89301 D10 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D11 -3.03896 0.00000 0.00000 -0.00064 -0.00064 -3.03960 D12 0.99781 -0.00001 0.00000 -0.00107 -0.00107 0.99674 D13 -1.00109 0.00002 0.00000 -0.00036 -0.00036 -1.00146 D14 -0.92469 0.00000 0.00000 -0.00068 -0.00068 -0.92537 D15 3.11208 -0.00001 0.00000 -0.00111 -0.00111 3.11097 D16 1.11318 0.00001 0.00000 -0.00041 -0.00041 1.11277 D17 1.12065 0.00000 0.00000 -0.00065 -0.00065 1.12000 D18 -1.12576 -0.00001 0.00000 -0.00108 -0.00108 -1.12684 D19 -3.12467 0.00002 0.00000 -0.00038 -0.00038 -3.12504 D20 -0.54954 0.00001 0.00000 0.00006 0.00006 -0.54948 D21 -2.72465 0.00001 0.00000 0.00017 0.00017 -2.72448 D22 1.55888 0.00001 0.00000 0.00021 0.00021 1.55909 D23 1.21447 -0.00001 0.00000 -0.00051 -0.00051 1.21396 D24 -0.96063 -0.00001 0.00000 -0.00040 -0.00040 -0.96104 D25 -2.96029 -0.00001 0.00000 -0.00036 -0.00036 -2.96065 D26 3.00636 0.00000 0.00000 -0.00073 -0.00073 3.00563 D27 0.83126 0.00000 0.00000 -0.00063 -0.00063 0.83063 D28 -1.16840 0.00000 0.00000 -0.00059 -0.00059 -1.16899 D29 1.15237 0.00000 0.00000 0.00003 0.00003 1.15241 D30 -1.74011 0.00001 0.00000 0.00064 0.00064 -1.73947 D31 2.98710 0.00000 0.00000 0.00028 0.00028 2.98738 D32 0.09462 0.00001 0.00000 0.00088 0.00088 0.09551 D33 -0.58104 0.00000 0.00000 -0.00046 -0.00046 -0.58150 D34 2.80966 0.00001 0.00000 0.00014 0.00014 2.80980 D35 -0.99486 -0.00001 0.00000 -0.00128 -0.00128 -0.99614 D36 3.04151 0.00000 0.00000 -0.00114 -0.00114 3.04037 D37 1.00372 0.00000 0.00000 -0.00158 -0.00158 1.00214 D38 -3.10924 0.00000 0.00000 -0.00110 -0.00110 -3.11034 D39 0.92712 0.00001 0.00000 -0.00095 -0.00095 0.92617 D40 -1.11067 0.00000 0.00000 -0.00139 -0.00139 -1.11206 D41 1.12853 -0.00001 0.00000 -0.00118 -0.00118 1.12735 D42 -1.11829 0.00000 0.00000 -0.00104 -0.00104 -1.11933 D43 3.12711 0.00000 0.00000 -0.00148 -0.00148 3.12563 D44 2.72679 0.00000 0.00000 -0.00021 -0.00021 2.72659 D45 -1.55668 -0.00001 0.00000 -0.00019 -0.00019 -1.55687 D46 0.55179 -0.00001 0.00000 -0.00018 -0.00018 0.55160 D47 0.96230 0.00000 0.00000 -0.00033 -0.00033 0.96197 D48 2.96201 0.00000 0.00000 -0.00031 -0.00031 2.96170 D49 -1.21271 0.00000 0.00000 -0.00031 -0.00031 -1.21302 D50 -0.82894 -0.00001 0.00000 -0.00096 -0.00096 -0.82990 D51 1.17077 -0.00001 0.00000 -0.00094 -0.00094 1.16983 D52 -3.00394 -0.00001 0.00000 -0.00094 -0.00094 -3.00488 D53 -0.00167 0.00001 0.00000 0.00130 0.00130 -0.00036 D54 1.77078 0.00003 0.00000 0.00225 0.00225 1.77302 D55 -1.92088 0.00006 0.00000 0.00213 0.00213 -1.91875 D56 -1.77341 -0.00001 0.00000 0.00136 0.00136 -1.77205 D57 -0.00096 0.00001 0.00000 0.00230 0.00230 0.00134 D58 2.59057 0.00004 0.00000 0.00218 0.00218 2.59275 D59 1.91799 -0.00003 0.00000 0.00027 0.00027 1.91826 D60 -2.59275 -0.00001 0.00000 0.00121 0.00121 -2.59153 D61 -0.00122 0.00002 0.00000 0.00109 0.00109 -0.00012 D62 2.15776 0.00001 0.00000 0.00137 0.00137 2.15913 D63 -2.47475 0.00000 0.00000 0.00092 0.00092 -2.47382 D64 0.18373 0.00001 0.00000 0.00195 0.00196 0.18568 D65 -2.15604 -0.00001 0.00000 -0.00340 -0.00340 -2.15944 D66 -0.18189 -0.00003 0.00000 -0.00357 -0.00356 -0.18545 D67 2.47649 0.00000 0.00000 -0.00392 -0.00392 2.47257 D68 -0.00160 0.00000 0.00000 0.00033 0.00033 -0.00127 D69 2.16589 0.00000 0.00000 0.00018 0.00018 2.16607 D70 -2.09880 0.00000 0.00000 0.00016 0.00016 -2.09864 D71 -2.16900 0.00000 0.00000 0.00033 0.00033 -2.16867 D72 -0.00151 0.00000 0.00000 0.00018 0.00018 -0.00133 D73 2.01699 0.00000 0.00000 0.00016 0.00016 2.01715 D74 2.09563 0.00000 0.00000 0.00029 0.00029 2.09592 D75 -2.02007 0.00000 0.00000 0.00014 0.00014 -2.01993 D76 -0.00156 0.00000 0.00000 0.00012 0.00012 -0.00145 D77 -0.29471 -0.00002 0.00000 -0.00416 -0.00416 -0.29887 D78 1.78993 0.00001 0.00000 -0.00410 -0.00410 1.78583 D79 -2.36987 0.00001 0.00000 -0.00366 -0.00366 -2.37353 D80 0.29400 0.00003 0.00000 0.00478 0.00478 0.29878 D81 -1.79071 0.00002 0.00000 0.00487 0.00487 -1.78584 D82 2.36877 0.00002 0.00000 0.00485 0.00485 2.37362 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007057 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-5.684159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645632 0.058122 0.076623 2 6 0 -1.968623 0.718550 -1.094476 3 6 0 -1.967329 -2.014244 -1.094267 4 6 0 -1.645053 -1.353328 0.076831 5 1 0 -1.179155 0.598080 0.896745 6 1 0 -1.177978 -1.892632 0.897031 7 6 0 -0.143465 0.043554 -2.324252 8 1 0 -0.472077 0.698295 -3.119679 9 6 0 -0.143860 -1.339820 -2.323926 10 1 0 -0.471958 -1.994196 -3.119913 11 1 0 -1.829610 -3.093157 -1.146605 12 1 0 -1.831424 1.797504 -1.147317 13 6 0 -2.975818 -1.427241 -2.059927 14 1 0 -2.805383 -1.820707 -3.071082 15 1 0 -3.972868 -1.788129 -1.772105 16 6 0 -2.975842 0.130419 -2.060757 17 1 0 -2.804070 0.522858 -3.072097 18 1 0 -3.973326 0.491569 -1.774761 19 8 0 0.921066 0.495847 -1.548231 20 8 0 0.920503 -1.792405 -1.547825 21 6 0 1.718471 -0.648272 -1.278473 22 1 0 2.608562 -0.648488 -1.932438 23 1 0 2.014900 -0.648295 -0.225820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382736 0.000000 3 C 2.401910 2.732795 0.000000 4 C 1.411450 2.401945 1.382802 0.000000 5 H 1.087086 2.145398 3.377807 2.167329 0.000000 6 H 2.167305 3.377794 2.145492 1.087077 2.490712 7 C 2.832123 2.301993 3.012288 3.157728 3.428553 8 H 3.464592 2.518235 3.700803 3.975262 4.079420 9 C 3.157878 3.013004 2.300424 2.831500 3.898719 10 H 3.975847 3.701540 2.517892 3.464972 4.832552 11 H 3.385365 3.814598 1.088926 2.134915 4.268911 12 H 2.134947 1.088924 3.814538 3.385412 2.458102 13 C 2.922420 2.559484 1.514635 2.518359 4.008969 14 H 3.844875 3.324901 2.155826 3.387354 4.923291 15 H 3.498923 3.280186 2.129032 3.004387 4.541100 16 C 2.518547 1.514625 2.559449 2.922634 3.491935 17 H 3.387092 2.155749 3.323978 3.844365 4.289256 18 H 3.005604 2.129118 3.281188 3.500414 3.867258 19 O 3.069151 2.933563 3.853500 3.556014 3.224792 20 O 3.556449 3.854539 2.931638 3.068285 4.012344 21 C 3.694925 3.936588 3.935091 3.694218 3.831606 22 H 4.757498 4.849907 4.848361 4.756806 4.889275 23 H 3.740320 4.300150 4.298624 3.739509 3.607713 6 7 8 9 10 6 H 0.000000 7 C 3.898167 0.000000 8 H 4.831683 1.081377 0.000000 9 C 3.427764 1.383374 2.212434 0.000000 10 H 4.079782 2.212106 2.692491 1.081412 0.000000 11 H 2.458116 3.750853 4.484532 2.702227 2.635314 12 H 4.268894 2.703834 2.635582 3.751677 4.485116 13 C 3.491764 3.202395 3.451043 2.845580 2.777467 14 H 4.289469 3.334521 3.433955 2.805922 2.340375 15 H 3.866086 4.280684 4.500422 3.894456 3.757049 16 C 4.009185 2.845933 2.777163 3.201715 3.450396 17 H 4.922677 2.804965 2.339067 3.332574 3.431704 18 H 4.542781 3.894932 3.756366 4.280231 4.499782 19 O 4.011250 1.392840 2.109806 2.259522 3.257455 20 O 3.223506 2.259560 3.257851 1.392851 2.109770 21 C 3.830231 2.244790 3.162560 2.244880 3.162340 22 H 4.887911 2.864628 3.565628 2.864791 3.565198 23 H 3.606056 3.088789 4.046330 3.088770 4.046195 11 12 13 14 15 11 H 0.000000 12 H 4.890661 0.000000 13 C 2.218835 3.541394 0.000000 14 H 2.504971 4.211996 1.098316 0.000000 15 H 2.586099 4.222902 1.098722 1.746832 0.000000 16 C 3.541323 2.218837 1.557660 2.203793 2.181331 17 H 4.211017 2.505103 2.203831 2.343565 2.897710 18 H 4.223785 2.585904 2.181324 2.896749 2.279699 19 O 4.539655 3.071033 4.375592 4.644557 5.405299 20 O 3.068559 4.541030 3.946760 4.025337 4.898510 21 C 4.310886 4.312862 4.822221 5.005328 5.825315 22 H 5.127506 5.129597 5.639859 5.655211 6.681296 23 H 4.648167 4.650301 5.373823 5.718846 6.288370 16 17 18 19 20 16 C 0.000000 17 H 1.098327 0.000000 18 H 1.098726 1.746774 0.000000 19 O 3.947418 4.024865 4.899634 0.000000 20 O 4.375140 4.642875 5.405331 2.288251 0.000000 21 C 4.822333 5.004200 5.825985 1.420434 1.420684 22 H 5.639923 5.653978 6.681755 2.074792 2.075094 23 H 5.374095 5.717987 6.289465 2.062597 2.062617 21 22 23 21 C 0.000000 22 H 1.104505 0.000000 23 H 1.093595 1.806926 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814357 -0.706185 1.466693 2 6 0 1.103759 -1.366509 0.286787 3 6 0 1.102107 1.366286 0.287186 4 6 0 0.813595 0.705265 1.466997 5 1 0 0.371634 -1.246249 2.299810 6 1 0 0.370134 1.244463 2.300271 7 6 0 -0.755966 -0.691694 -0.890168 8 1 0 -0.450185 -1.346349 -1.694718 9 6 0 -0.755746 0.691680 -0.889775 10 1 0 -0.450670 1.346142 -1.694797 11 1 0 0.962801 2.445183 0.238876 12 1 0 0.965246 -2.445477 0.237836 13 6 0 2.082600 0.779470 -0.706997 14 1 0 1.883219 1.172965 -1.712834 15 1 0 3.087437 1.140477 -0.447833 16 6 0 2.082808 -0.778190 -0.707916 17 1 0 1.882191 -1.170599 -1.713943 18 1 0 3.088123 -1.139220 -0.450629 19 8 0 -1.797771 -1.144171 -0.083998 20 8 0 -1.797503 1.144080 -0.083480 21 6 0 -2.587275 -0.000175 0.208554 22 1 0 -3.495733 -0.000044 -0.419647 23 1 0 -2.853431 -0.000246 1.269266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531975 0.9989139 0.9273406 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1202252917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 0.000082 0.000054 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586426 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001280 0.000000470 -0.000001265 2 6 0.000010382 -0.000002288 -0.000007329 3 6 -0.000014624 -0.000005079 0.000022617 4 6 0.000011506 -0.000001861 -0.000008243 5 1 0.000001118 -0.000002543 -0.000001618 6 1 -0.000000204 -0.000001001 0.000000282 7 6 0.000057410 -0.000008378 0.000022950 8 1 0.000013507 -0.000010073 -0.000010565 9 6 0.000012747 0.000004748 -0.000032582 10 1 -0.000014429 -0.000002697 0.000007287 11 1 0.000001798 -0.000000281 -0.000001561 12 1 -0.000005342 0.000001229 0.000007917 13 6 0.000002641 0.000003280 -0.000002259 14 1 0.000003460 0.000000423 -0.000000994 15 1 0.000000631 -0.000001110 -0.000003723 16 6 0.000000180 0.000006635 -0.000001192 17 1 -0.000000078 -0.000000464 -0.000001621 18 1 0.000001211 0.000001713 -0.000001025 19 8 -0.000102726 0.000058955 0.000019359 20 8 0.000032000 0.000061156 0.000024203 21 6 -0.000012999 -0.000099652 -0.000034331 22 1 0.000005939 -0.000014022 0.000003463 23 1 -0.000002848 0.000010841 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102726 RMS 0.000023635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067744 RMS 0.000010160 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00060 0.00144 0.00376 0.00544 Eigenvalues --- 0.01346 0.01444 0.01497 0.01603 0.02303 Eigenvalues --- 0.02425 0.02541 0.02829 0.03214 0.03534 Eigenvalues --- 0.03628 0.04080 0.04362 0.04654 0.05183 Eigenvalues --- 0.05191 0.05473 0.07133 0.07205 0.07506 Eigenvalues --- 0.07524 0.07951 0.08525 0.09183 0.09532 Eigenvalues --- 0.09599 0.10144 0.10659 0.10984 0.11804 Eigenvalues --- 0.11868 0.12666 0.14571 0.18602 0.18972 Eigenvalues --- 0.23157 0.25512 0.25826 0.25894 0.28658 Eigenvalues --- 0.29265 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31968 0.32752 0.33973 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37330 0.38795 0.39098 Eigenvalues --- 0.41578 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56452 0.55841 0.17666 -0.17344 -0.15578 D67 R13 D3 D33 D56 1 0.15273 -0.12367 -0.11856 0.11682 0.11287 RFO step: Lambda0=2.186601612D-09 Lambda=-4.89843233D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149628 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 0.00000 0.00000 0.00005 0.00005 2.61305 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66724 R3 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05427 R4 4.35014 -0.00001 0.00000 -0.00171 -0.00171 4.34842 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 -0.00002 -0.00002 2.86221 R7 2.61312 -0.00001 0.00000 -0.00008 -0.00008 2.61304 R8 4.34717 0.00000 0.00000 0.00097 0.00097 4.34814 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R12 2.04351 0.00000 0.00000 0.00006 0.00006 2.04357 R13 2.61420 -0.00001 0.00000 0.00009 0.00009 2.61429 R14 2.63209 -0.00005 0.00000 0.00006 0.00006 2.63215 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63211 -0.00001 0.00000 0.00026 0.00026 2.63236 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07551 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68423 0.00006 0.00000 0.00050 0.00050 2.68473 R23 2.68470 -0.00007 0.00000 -0.00076 -0.00076 2.68394 R24 2.08721 0.00000 0.00000 0.00007 0.00007 2.08729 R25 2.06660 0.00000 0.00000 -0.00009 -0.00009 2.06650 A1 2.06900 0.00000 0.00000 -0.00003 -0.00003 2.06896 A2 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A3 2.09026 0.00000 0.00000 -0.00006 -0.00006 2.09020 A4 1.69834 -0.00001 0.00000 0.00007 0.00007 1.69842 A5 2.07707 0.00000 0.00000 -0.00014 -0.00014 2.07693 A6 2.10621 0.00000 0.00000 -0.00019 -0.00019 2.10602 A7 1.73627 0.00000 0.00000 0.00000 0.00000 1.73627 A8 1.64343 0.00000 0.00000 0.00063 0.00063 1.64406 A9 2.02370 0.00000 0.00000 0.00004 0.00004 2.02374 A10 1.69898 -0.00001 0.00000 -0.00062 -0.00062 1.69837 A11 2.07692 0.00000 0.00000 0.00007 0.00007 2.07698 A12 2.10585 0.00000 0.00000 0.00032 0.00032 2.10617 A13 1.73608 0.00000 0.00000 0.00021 0.00021 1.73629 A14 1.64423 0.00000 0.00000 -0.00037 -0.00037 1.64385 A15 2.02368 0.00000 0.00000 -0.00006 -0.00006 2.02362 A16 2.06887 0.00000 0.00000 0.00005 0.00005 2.06892 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09666 A19 1.54528 0.00001 0.00000 0.00097 0.00097 1.54625 A20 1.86802 0.00000 0.00000 0.00031 0.00031 1.86834 A21 1.78556 -0.00003 0.00000 -0.00117 -0.00117 1.78439 A22 2.22126 -0.00001 0.00000 -0.00047 -0.00047 2.22079 A23 2.03249 0.00000 0.00000 0.00033 0.00033 2.03282 A24 1.90161 0.00002 0.00000 -0.00001 -0.00001 1.90160 A25 1.86871 0.00000 0.00000 -0.00028 -0.00028 1.86843 A26 1.54635 0.00000 0.00000 -0.00044 -0.00044 1.54591 A27 1.78505 -0.00001 0.00000 -0.00022 -0.00022 1.78483 A28 2.22059 0.00000 0.00000 0.00048 0.00048 2.22108 A29 1.90165 0.00000 0.00000 -0.00033 -0.00033 1.90131 A30 2.03237 0.00001 0.00000 0.00039 0.00039 2.03276 A31 1.92282 0.00000 0.00000 -0.00014 -0.00014 1.92268 A32 1.88589 0.00000 0.00000 0.00011 0.00011 1.88600 A33 1.96915 0.00000 0.00000 0.00006 0.00006 1.96921 A34 1.83830 0.00000 0.00000 -0.00007 -0.00007 1.83823 A35 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A36 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A37 1.96920 0.00000 0.00000 -0.00005 -0.00005 1.96916 A38 1.92271 0.00000 0.00000 0.00006 0.00006 1.92278 A39 1.88601 0.00000 0.00000 -0.00007 -0.00007 1.88594 A40 1.93670 0.00000 0.00000 -0.00005 -0.00005 1.93665 A41 1.90559 0.00000 0.00000 0.00004 0.00004 1.90563 A42 1.83819 0.00000 0.00000 0.00008 0.00008 1.83827 A43 1.84763 -0.00003 0.00000 -0.00087 -0.00088 1.84675 A44 1.84749 0.00000 0.00000 -0.00044 -0.00044 1.84704 A45 1.87272 0.00001 0.00000 -0.00027 -0.00028 1.87244 A46 1.91784 0.00002 0.00000 0.00009 0.00009 1.91793 A47 1.91239 -0.00002 0.00000 -0.00036 -0.00036 1.91203 A48 1.91796 -0.00001 0.00000 -0.00003 -0.00003 1.91793 A49 1.91211 0.00000 0.00000 0.00031 0.00031 1.91242 A50 1.92995 0.00000 0.00000 0.00025 0.00025 1.93020 D1 -1.15209 0.00000 0.00000 -0.00034 -0.00034 -1.15244 D2 -2.98694 0.00000 0.00000 -0.00035 -0.00035 -2.98729 D3 0.58056 0.00000 0.00000 0.00040 0.00040 0.58096 D4 1.74016 0.00000 0.00000 -0.00063 -0.00063 1.73953 D5 -0.09468 0.00000 0.00000 -0.00064 -0.00064 -0.09532 D6 -2.81037 0.00000 0.00000 0.00011 0.00011 -2.81026 D7 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D8 2.89301 0.00000 0.00000 0.00005 0.00005 2.89306 D9 -2.89301 0.00000 0.00000 0.00027 0.00027 -2.89274 D10 -0.00018 0.00000 0.00000 0.00032 0.00032 0.00014 D11 -3.03960 0.00000 0.00000 -0.00064 -0.00064 -3.04024 D12 0.99674 0.00000 0.00000 -0.00057 -0.00057 0.99618 D13 -1.00146 0.00000 0.00000 -0.00017 -0.00017 -1.00163 D14 -0.92537 0.00000 0.00000 -0.00076 -0.00076 -0.92613 D15 3.11097 0.00000 0.00000 -0.00069 -0.00069 3.11028 D16 1.11277 -0.00001 0.00000 -0.00030 -0.00030 1.11248 D17 1.12000 0.00000 0.00000 -0.00058 -0.00058 1.11942 D18 -1.12684 0.00000 0.00000 -0.00051 -0.00051 -1.12735 D19 -3.12504 -0.00001 0.00000 -0.00011 -0.00011 -3.12515 D20 -0.54948 0.00000 0.00000 -0.00150 -0.00150 -0.55098 D21 -2.72448 0.00000 0.00000 -0.00144 -0.00144 -2.72592 D22 1.55909 0.00000 0.00000 -0.00153 -0.00153 1.55756 D23 1.21396 0.00000 0.00000 -0.00106 -0.00106 1.21290 D24 -0.96104 0.00000 0.00000 -0.00101 -0.00101 -0.96205 D25 -2.96065 0.00000 0.00000 -0.00109 -0.00109 -2.96175 D26 3.00563 0.00000 0.00000 -0.00073 -0.00073 3.00490 D27 0.83063 0.00000 0.00000 -0.00068 -0.00068 0.82996 D28 -1.16899 0.00000 0.00000 -0.00076 -0.00076 -1.16975 D29 1.15241 0.00000 0.00000 -0.00004 -0.00004 1.15237 D30 -1.73947 0.00000 0.00000 -0.00010 -0.00010 -1.73957 D31 2.98738 0.00000 0.00000 -0.00015 -0.00015 2.98724 D32 0.09551 0.00000 0.00000 -0.00021 -0.00021 0.09530 D33 -0.58150 0.00001 0.00000 0.00071 0.00071 -0.58079 D34 2.80980 0.00000 0.00000 0.00065 0.00065 2.81046 D35 -0.99614 0.00000 0.00000 -0.00077 -0.00077 -0.99691 D36 3.04037 0.00000 0.00000 -0.00106 -0.00106 3.03931 D37 1.00214 -0.00001 0.00000 -0.00135 -0.00135 1.00080 D38 -3.11034 0.00000 0.00000 -0.00073 -0.00073 -3.11107 D39 0.92617 0.00000 0.00000 -0.00102 -0.00102 0.92515 D40 -1.11206 -0.00001 0.00000 -0.00130 -0.00130 -1.11336 D41 1.12735 0.00000 0.00000 -0.00062 -0.00062 1.12673 D42 -1.11933 0.00000 0.00000 -0.00091 -0.00091 -1.12024 D43 3.12563 -0.00001 0.00000 -0.00120 -0.00120 3.12443 D44 2.72659 0.00000 0.00000 -0.00185 -0.00185 2.72474 D45 -1.55687 0.00000 0.00000 -0.00195 -0.00195 -1.55882 D46 0.55160 0.00000 0.00000 -0.00179 -0.00179 0.54981 D47 0.96197 0.00000 0.00000 -0.00096 -0.00096 0.96101 D48 2.96170 0.00000 0.00000 -0.00105 -0.00105 2.96064 D49 -1.21302 0.00000 0.00000 -0.00090 -0.00090 -1.21392 D50 -0.82990 0.00000 0.00000 -0.00099 -0.00099 -0.83089 D51 1.16983 0.00000 0.00000 -0.00109 -0.00109 1.16874 D52 -3.00488 0.00000 0.00000 -0.00093 -0.00093 -3.00582 D53 -0.00036 0.00000 0.00000 0.00076 0.00076 0.00040 D54 1.77302 0.00000 0.00000 0.00016 0.00016 1.77319 D55 -1.91875 0.00001 0.00000 0.00130 0.00130 -1.91745 D56 -1.77205 -0.00001 0.00000 -0.00059 -0.00059 -1.77264 D57 0.00134 -0.00001 0.00000 -0.00118 -0.00118 0.00015 D58 2.59275 0.00000 0.00000 -0.00005 -0.00005 2.59270 D59 1.91826 -0.00002 0.00000 -0.00044 -0.00044 1.91783 D60 -2.59153 -0.00002 0.00000 -0.00103 -0.00103 -2.59256 D61 -0.00012 -0.00001 0.00000 0.00010 0.00010 -0.00002 D62 2.15913 0.00000 0.00000 0.00293 0.00293 2.16206 D63 -2.47382 0.00000 0.00000 0.00353 0.00353 -2.47029 D64 0.18568 0.00001 0.00000 0.00313 0.00313 0.18881 D65 -2.15944 0.00000 0.00000 -0.00286 -0.00286 -2.16230 D66 -0.18545 0.00000 0.00000 -0.00340 -0.00340 -0.18885 D67 2.47257 0.00000 0.00000 -0.00234 -0.00234 2.47023 D68 -0.00127 0.00000 0.00000 0.00205 0.00205 0.00078 D69 2.16607 0.00000 0.00000 0.00206 0.00206 2.16812 D70 -2.09864 0.00000 0.00000 0.00215 0.00215 -2.09649 D71 -2.16867 0.00000 0.00000 0.00219 0.00219 -2.16648 D72 -0.00133 0.00000 0.00000 0.00220 0.00220 0.00086 D73 2.01715 0.00000 0.00000 0.00228 0.00228 2.01943 D74 2.09592 0.00000 0.00000 0.00225 0.00225 2.09817 D75 -2.01993 0.00000 0.00000 0.00226 0.00226 -2.01767 D76 -0.00145 0.00000 0.00000 0.00234 0.00234 0.00090 D77 -0.29887 -0.00001 0.00000 -0.00526 -0.00526 -0.30413 D78 1.78583 -0.00001 0.00000 -0.00541 -0.00541 1.78042 D79 -2.37353 -0.00001 0.00000 -0.00528 -0.00528 -2.37880 D80 0.29878 0.00001 0.00000 0.00537 0.00537 0.30416 D81 -1.78584 -0.00001 0.00000 0.00544 0.00545 -1.78039 D82 2.37362 -0.00001 0.00000 0.00496 0.00496 2.37857 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008479 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-2.438368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645821 0.057924 0.076601 2 6 0 -1.968240 0.718367 -1.094680 3 6 0 -1.968366 -2.014440 -1.094053 4 6 0 -1.645990 -1.353518 0.076967 5 1 0 -1.178987 0.597664 0.896647 6 1 0 -1.179410 -1.892989 0.897336 7 6 0 -0.143563 0.043223 -2.323393 8 1 0 -0.471350 0.697225 -3.119814 9 6 0 -0.143469 -1.340197 -2.322652 10 1 0 -0.470972 -1.995338 -3.118247 11 1 0 -1.831086 -3.093416 -1.146303 12 1 0 -1.830728 1.797287 -1.147392 13 6 0 -2.975619 -1.427006 -2.060742 14 1 0 -2.803555 -1.819847 -3.071873 15 1 0 -3.973032 -1.788318 -1.774717 16 6 0 -2.975983 0.130653 -2.060655 17 1 0 -2.804976 0.523668 -3.071888 18 1 0 -3.973316 0.491457 -1.773692 19 8 0 0.919799 0.496128 -1.546067 20 8 0 0.920163 -1.791776 -1.544720 21 6 0 1.718871 -0.647801 -1.279052 22 1 0 2.606274 -0.648116 -1.936724 23 1 0 2.019387 -0.646950 -0.227608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401906 2.732807 0.000000 4 C 1.411442 2.401939 1.382762 0.000000 5 H 1.087074 2.145430 3.377735 2.167275 0.000000 6 H 2.167304 3.377804 2.145421 1.087075 2.490653 7 C 2.831425 2.301086 3.012500 3.157515 3.427559 8 H 3.464846 2.518391 3.701066 3.975517 4.079536 9 C 3.157248 3.012538 2.300936 2.831239 3.897626 10 H 3.975325 3.701463 2.517919 3.464389 4.831596 11 H 3.385374 3.814599 1.088929 2.134923 4.268835 12 H 2.134885 1.088925 3.814584 3.385374 2.458039 13 C 2.922603 2.559436 1.514637 2.518554 4.009155 14 H 3.844380 3.324090 2.155731 3.387124 4.922675 15 H 3.500271 3.281024 2.129112 3.005480 4.542663 16 C 2.518429 1.514616 2.559499 2.922511 3.491837 17 H 3.387261 2.155779 3.324716 3.844783 4.289356 18 H 3.004791 2.129056 3.280434 3.499331 3.866557 19 O 3.067162 2.931537 3.853409 3.555095 3.222121 20 O 3.554483 3.853080 2.931941 3.067096 4.009505 21 C 3.695537 3.936393 3.936705 3.695824 3.831766 22 H 4.757341 4.847937 4.848121 4.757552 4.889598 23 H 3.744749 4.303147 4.303828 3.745263 3.611456 6 7 8 9 10 6 H 0.000000 7 C 3.898075 0.000000 8 H 4.831982 1.081411 0.000000 9 C 3.427400 1.383420 2.212253 0.000000 10 H 4.078880 2.212402 2.692564 1.081406 0.000000 11 H 2.458082 3.751237 4.484706 2.702892 2.635194 12 H 4.268872 2.703006 2.635999 3.751251 4.485221 13 C 3.491953 3.201734 3.450413 2.845559 2.777512 14 H 4.289267 3.332688 3.431782 2.804898 2.339635 15 H 3.867189 4.280236 4.499888 3.894432 3.756641 16 C 4.009054 2.845923 2.777771 3.202371 3.451583 17 H 4.923153 2.806098 2.340562 3.334511 3.434402 18 H 4.541573 3.894880 3.757413 4.280659 4.500932 19 O 4.010583 1.392874 2.110074 2.259582 3.257821 20 O 3.222125 2.259439 3.257661 1.392987 2.110137 21 C 3.832387 2.244287 3.161418 2.244287 3.161314 22 H 4.890094 2.861655 3.561097 2.861644 3.560962 23 H 3.612536 3.089823 4.046656 3.089942 4.046706 11 12 13 14 15 11 H 0.000000 12 H 4.890704 0.000000 13 C 2.218801 3.541334 0.000000 14 H 2.505094 4.211137 1.098324 0.000000 15 H 2.585753 4.223692 1.098722 1.746792 0.000000 16 C 3.541391 2.218858 1.557659 2.203802 2.181357 17 H 4.211845 2.504984 2.203784 2.343516 2.896945 18 H 4.223042 2.586142 2.181352 2.897540 2.279775 19 O 4.540045 3.068771 4.374656 4.642756 5.404699 20 O 3.069588 4.539454 3.946701 4.024805 4.898598 21 C 4.312870 4.312243 4.822493 5.004022 5.826167 22 H 5.127809 5.127380 5.637338 5.650466 6.679340 23 H 4.653530 4.652277 5.377634 5.720690 6.293278 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098726 1.746817 0.000000 19 O 3.946580 4.025274 4.898409 0.000000 20 O 4.375143 4.644371 5.404786 2.287905 0.000000 21 C 4.822712 5.005176 5.826111 1.420699 1.420280 22 H 5.637681 5.651841 6.679537 2.075116 2.074753 23 H 5.377588 5.721429 6.292761 2.062536 2.062451 21 22 23 21 C 0.000000 22 H 1.104544 0.000000 23 H 1.093547 1.807074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813642 -0.705326 1.466842 2 6 0 1.102792 -1.366335 0.287225 3 6 0 1.103080 1.366471 0.286573 4 6 0 0.813895 0.706116 1.466545 5 1 0 0.370143 -1.244655 2.300006 6 1 0 0.370716 1.245998 2.299521 7 6 0 -0.755848 -0.691643 -0.889740 8 1 0 -0.450736 -1.346037 -1.694802 9 6 0 -0.755848 0.691777 -0.889642 10 1 0 -0.450928 1.346527 -1.694482 11 1 0 0.964434 2.445433 0.237721 12 1 0 0.963789 -2.445271 0.238924 13 6 0 2.082577 0.778522 -0.707924 14 1 0 1.882025 1.170904 -1.713971 15 1 0 3.087695 1.139903 -0.450372 16 6 0 2.082863 -0.779137 -0.707120 17 1 0 1.883322 -1.172611 -1.712932 18 1 0 3.087889 -1.139872 -0.448292 19 8 0 -1.796839 -1.144117 -0.082460 20 8 0 -1.797044 1.143788 -0.082171 21 6 0 -2.587985 -0.000012 0.206499 22 1 0 -3.493622 0.000056 -0.425830 23 1 0 -2.858664 -0.000354 1.266017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536180 0.9990564 0.9274073 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1520065067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 0.000048 0.000074 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586401 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000005921 -0.000000506 -0.000003123 2 6 -0.000002831 -0.000001193 0.000007803 3 6 -0.000001130 0.000001763 -0.000004756 4 6 -0.000004142 0.000002928 -0.000001696 5 1 -0.000003882 0.000001506 0.000001711 6 1 -0.000003390 0.000001044 0.000000521 7 6 -0.000027436 -0.000001218 -0.000006444 8 1 -0.000004955 0.000008051 0.000006993 9 6 0.000049929 0.000013309 0.000035814 10 1 0.000006216 0.000006487 -0.000003079 11 1 0.000001392 0.000000534 0.000003421 12 1 0.000000661 0.000000251 -0.000003975 13 6 -0.000001733 -0.000004157 -0.000000833 14 1 -0.000001032 -0.000000544 -0.000001600 15 1 -0.000000091 0.000000574 -0.000000702 16 6 0.000000320 -0.000004238 -0.000000812 17 1 0.000002267 0.000000325 -0.000000717 18 1 0.000000164 -0.000000333 -0.000002512 19 8 0.000074568 -0.000077535 -0.000011485 20 8 -0.000074782 -0.000089422 -0.000023536 21 6 -0.000016445 0.000136506 -0.000001599 22 1 0.000005978 0.000017866 0.000008967 23 1 -0.000005567 -0.000011997 0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136506 RMS 0.000027089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086701 RMS 0.000010946 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00056 0.00198 0.00361 0.00544 Eigenvalues --- 0.01346 0.01443 0.01497 0.01604 0.02303 Eigenvalues --- 0.02430 0.02543 0.02823 0.03213 0.03530 Eigenvalues --- 0.03628 0.04079 0.04362 0.04654 0.05177 Eigenvalues --- 0.05191 0.05470 0.07072 0.07206 0.07505 Eigenvalues --- 0.07512 0.07955 0.08525 0.09176 0.09529 Eigenvalues --- 0.09613 0.10167 0.10659 0.10989 0.11804 Eigenvalues --- 0.11868 0.12666 0.14571 0.18601 0.18962 Eigenvalues --- 0.23141 0.25512 0.25838 0.25894 0.28658 Eigenvalues --- 0.29247 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31967 0.32759 0.33978 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37355 0.38795 0.39104 Eigenvalues --- 0.41577 0.41598 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56456 0.55813 0.17658 -0.17378 -0.15486 D67 R13 D3 D33 D20 1 0.15198 -0.12351 -0.11870 0.11683 0.11278 RFO step: Lambda0=2.091571326D-10 Lambda=-2.41517998D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073228 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34842 0.00000 0.00000 0.00016 0.00016 4.34858 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 4.34814 0.00001 0.00000 0.00002 0.00002 4.34816 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R13 2.61429 0.00000 0.00000 -0.00004 -0.00004 2.61425 R14 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63236 -0.00003 0.00000 -0.00022 -0.00022 2.63215 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68473 -0.00009 0.00000 -0.00036 -0.00036 2.68437 R23 2.68394 0.00008 0.00000 0.00048 0.00048 2.68442 R24 2.08729 0.00000 0.00000 -0.00003 -0.00003 2.08726 R25 2.06650 0.00000 0.00000 0.00004 0.00004 2.06654 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A4 1.69842 0.00000 0.00000 0.00005 0.00005 1.69847 A5 2.07693 0.00000 0.00000 0.00004 0.00004 2.07696 A6 2.10602 0.00000 0.00000 0.00005 0.00005 2.10607 A7 1.73627 0.00000 0.00000 0.00000 0.00000 1.73628 A8 1.64406 0.00000 0.00000 -0.00016 -0.00016 1.64390 A9 2.02374 0.00000 0.00000 -0.00005 -0.00005 2.02369 A10 1.69837 0.00000 0.00000 0.00018 0.00018 1.69855 A11 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A12 2.10617 0.00000 0.00000 -0.00011 -0.00011 2.10606 A13 1.73629 0.00000 0.00000 -0.00008 -0.00008 1.73622 A14 1.64385 0.00000 0.00000 0.00009 0.00009 1.64394 A15 2.02362 0.00000 0.00000 0.00006 0.00006 2.02368 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A19 1.54625 0.00000 0.00000 -0.00027 -0.00027 1.54598 A20 1.86834 0.00000 0.00000 -0.00001 -0.00001 1.86833 A21 1.78439 0.00001 0.00000 0.00049 0.00049 1.78489 A22 2.22079 0.00001 0.00000 0.00014 0.00014 2.22093 A23 2.03282 0.00000 0.00000 -0.00018 -0.00018 2.03264 A24 1.90160 -0.00001 0.00000 -0.00005 -0.00005 1.90155 A25 1.86843 0.00000 0.00000 0.00000 0.00000 1.86843 A26 1.54591 0.00000 0.00000 0.00011 0.00011 1.54602 A27 1.78483 -0.00001 0.00000 0.00003 0.00003 1.78486 A28 2.22108 -0.00001 0.00000 -0.00020 -0.00020 2.22087 A29 1.90131 0.00001 0.00000 0.00023 0.00023 1.90155 A30 2.03276 -0.00001 0.00000 -0.00012 -0.00012 2.03264 A31 1.92268 0.00000 0.00000 0.00006 0.00006 1.92274 A32 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A33 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96917 A34 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A37 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A38 1.92278 0.00000 0.00000 -0.00003 -0.00003 1.92274 A39 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A40 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A41 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A42 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83824 A43 1.84675 0.00002 0.00000 0.00044 0.00044 1.84719 A44 1.84704 -0.00003 0.00000 0.00014 0.00014 1.84718 A45 1.87244 0.00001 0.00000 0.00015 0.00015 1.87259 A46 1.91793 -0.00001 0.00000 0.00001 0.00001 1.91793 A47 1.91203 0.00001 0.00000 0.00019 0.00019 1.91222 A48 1.91793 0.00002 0.00000 0.00003 0.00003 1.91796 A49 1.91242 -0.00001 0.00000 -0.00024 -0.00024 1.91219 A50 1.93020 0.00000 0.00000 -0.00014 -0.00014 1.93006 D1 -1.15244 0.00000 0.00000 0.00012 0.00012 -1.15232 D2 -2.98729 0.00000 0.00000 0.00008 0.00008 -2.98722 D3 0.58096 0.00000 0.00000 -0.00002 -0.00002 0.58093 D4 1.73953 0.00000 0.00000 0.00021 0.00021 1.73974 D5 -0.09532 0.00000 0.00000 0.00016 0.00016 -0.09516 D6 -2.81026 0.00000 0.00000 0.00007 0.00007 -2.81019 D7 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00003 D8 2.89306 0.00000 0.00000 -0.00006 -0.00006 2.89300 D9 -2.89274 0.00000 0.00000 -0.00023 -0.00023 -2.89297 D10 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D11 -3.04024 0.00000 0.00000 0.00039 0.00039 -3.03985 D12 0.99618 0.00000 0.00000 0.00034 0.00034 0.99652 D13 -1.00163 0.00000 0.00000 0.00018 0.00018 -1.00144 D14 -0.92613 0.00000 0.00000 0.00044 0.00044 -0.92569 D15 3.11028 0.00000 0.00000 0.00039 0.00039 3.11067 D16 1.11248 0.00000 0.00000 0.00024 0.00024 1.11272 D17 1.11942 0.00000 0.00000 0.00036 0.00036 1.11977 D18 -1.12735 0.00000 0.00000 0.00031 0.00031 -1.12704 D19 -3.12515 0.00000 0.00000 0.00015 0.00015 -3.12500 D20 -0.55098 0.00000 0.00000 0.00052 0.00052 -0.55046 D21 -2.72592 0.00000 0.00000 0.00050 0.00050 -2.72542 D22 1.55756 0.00000 0.00000 0.00053 0.00053 1.55809 D23 1.21290 0.00000 0.00000 0.00049 0.00049 1.21339 D24 -0.96205 0.00000 0.00000 0.00047 0.00047 -0.96157 D25 -2.96175 0.00000 0.00000 0.00051 0.00051 -2.96124 D26 3.00490 0.00000 0.00000 0.00041 0.00041 3.00530 D27 0.82996 0.00000 0.00000 0.00039 0.00039 0.83034 D28 -1.16975 0.00000 0.00000 0.00042 0.00042 -1.16933 D29 1.15237 0.00000 0.00000 -0.00001 -0.00001 1.15236 D30 -1.73957 0.00000 0.00000 -0.00009 -0.00009 -1.73967 D31 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D32 0.09530 0.00000 0.00000 -0.00008 -0.00008 0.09521 D33 -0.58079 0.00000 0.00000 -0.00020 -0.00020 -0.58099 D34 2.81046 0.00000 0.00000 -0.00028 -0.00028 2.81017 D35 -0.99691 0.00000 0.00000 0.00042 0.00042 -0.99649 D36 3.03931 0.00000 0.00000 0.00060 0.00060 3.03990 D37 1.00080 0.00001 0.00000 0.00069 0.00069 1.00149 D38 -3.11107 0.00000 0.00000 0.00042 0.00042 -3.11064 D39 0.92515 0.00000 0.00000 0.00060 0.00060 0.92575 D40 -1.11336 0.00001 0.00000 0.00070 0.00070 -1.11267 D41 1.12673 0.00000 0.00000 0.00036 0.00036 1.12708 D42 -1.12024 0.00000 0.00000 0.00053 0.00053 -1.11971 D43 3.12443 0.00001 0.00000 0.00063 0.00063 3.12506 D44 2.72474 0.00000 0.00000 0.00070 0.00070 2.72544 D45 -1.55882 0.00000 0.00000 0.00075 0.00075 -1.55807 D46 0.54981 0.00000 0.00000 0.00069 0.00069 0.55050 D47 0.96101 0.00000 0.00000 0.00046 0.00046 0.96147 D48 2.96064 0.00000 0.00000 0.00050 0.00050 2.96115 D49 -1.21392 0.00000 0.00000 0.00044 0.00044 -1.21347 D50 -0.83089 0.00000 0.00000 0.00049 0.00049 -0.83040 D51 1.16874 0.00000 0.00000 0.00054 0.00054 1.16928 D52 -3.00582 0.00000 0.00000 0.00047 0.00047 -3.00534 D53 0.00040 0.00000 0.00000 -0.00041 -0.00041 -0.00002 D54 1.77319 0.00000 0.00000 -0.00036 -0.00036 1.77283 D55 -1.91745 0.00001 0.00000 -0.00056 -0.00056 -1.91801 D56 -1.77264 0.00000 0.00000 -0.00011 -0.00011 -1.77275 D57 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D58 2.59270 0.00001 0.00000 -0.00025 -0.00025 2.59244 D59 1.91783 0.00001 0.00000 0.00013 0.00013 1.91796 D60 -2.59256 0.00001 0.00000 0.00018 0.00018 -2.59238 D61 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 D62 2.16206 0.00000 0.00000 -0.00128 -0.00128 2.16078 D63 -2.47029 0.00000 0.00000 -0.00138 -0.00138 -2.47167 D64 0.18881 0.00000 0.00000 -0.00148 -0.00148 0.18733 D65 -2.16230 0.00000 0.00000 0.00148 0.00148 -2.16082 D66 -0.18885 0.00000 0.00000 0.00158 0.00158 -0.18727 D67 2.47023 0.00000 0.00000 0.00137 0.00137 2.47159 D68 0.00078 0.00000 0.00000 -0.00080 -0.00080 -0.00001 D69 2.16812 0.00000 0.00000 -0.00081 -0.00081 2.16732 D70 -2.09649 0.00000 0.00000 -0.00083 -0.00083 -2.09732 D71 -2.16648 0.00000 0.00000 -0.00085 -0.00085 -2.16733 D72 0.00086 0.00000 0.00000 -0.00086 -0.00086 0.00001 D73 2.01943 0.00000 0.00000 -0.00088 -0.00088 2.01855 D74 2.09817 0.00000 0.00000 -0.00086 -0.00086 2.09731 D75 -2.01767 0.00000 0.00000 -0.00087 -0.00087 -2.01855 D76 0.00090 0.00000 0.00000 -0.00090 -0.00090 0.00000 D77 -0.30413 0.00000 0.00000 0.00247 0.00247 -0.30166 D78 1.78042 0.00002 0.00000 0.00260 0.00260 1.78302 D79 -2.37880 0.00001 0.00000 0.00256 0.00256 -2.37624 D80 0.30416 0.00000 0.00000 -0.00252 -0.00252 0.30164 D81 -1.78039 0.00000 0.00000 -0.00263 -0.00263 -1.78303 D82 2.37857 0.00000 0.00000 -0.00233 -0.00233 2.37625 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004357 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.206511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645617 0.058011 0.076556 2 6 0 -1.968235 0.718386 -1.094711 3 6 0 -1.967974 -2.014403 -1.094081 4 6 0 -1.645501 -1.353427 0.076894 5 1 0 -1.178926 0.597867 0.896613 6 1 0 -1.178720 -1.892816 0.897206 7 6 0 -0.143596 0.043433 -2.323742 8 1 0 -0.471583 0.697779 -3.119786 9 6 0 -0.143593 -1.339966 -2.323363 10 1 0 -0.471518 -1.994702 -3.119115 11 1 0 -1.830472 -3.093349 -1.146342 12 1 0 -1.830897 1.797327 -1.147495 13 6 0 -2.975745 -1.427157 -2.060336 14 1 0 -2.804408 -1.820313 -3.071465 15 1 0 -3.973022 -1.788227 -1.773529 16 6 0 -2.975884 0.130504 -2.060700 17 1 0 -2.804625 0.523227 -3.072010 18 1 0 -3.973231 0.491521 -1.774059 19 8 0 0.920264 0.495991 -1.546924 20 8 0 0.920307 -1.792089 -1.546322 21 6 0 1.718587 -0.647948 -1.278741 22 1 0 2.607337 -0.648084 -1.934568 23 1 0 2.017082 -0.647683 -0.226701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401917 2.732789 0.000000 4 C 1.411438 2.401920 1.382773 0.000000 5 H 1.087078 2.145438 3.377782 2.167297 0.000000 6 H 2.167299 3.377786 2.145444 1.087077 2.490683 7 C 2.831556 2.301171 3.012492 3.157529 3.427826 8 H 3.464717 2.518198 3.701161 3.975461 4.079433 9 C 3.157535 3.012593 2.300948 2.831455 3.898121 10 H 3.975481 3.701246 2.518041 3.464671 4.831967 11 H 3.385368 3.814573 1.088927 2.134912 4.268870 12 H 2.134912 1.088926 3.814567 3.385372 2.458078 13 C 2.922545 2.559465 1.514632 2.518479 4.009093 14 H 3.844598 3.324415 2.155769 3.387213 4.922949 15 H 3.499746 3.280712 2.129090 3.005074 4.542034 16 C 2.518478 1.514628 2.559465 2.922547 3.491874 17 H 3.387210 2.155770 3.324417 3.844605 4.289339 18 H 3.005077 2.129082 3.280713 3.499740 3.866773 19 O 3.067778 2.932130 3.853448 3.555317 3.223019 20 O 3.555358 3.853585 2.931912 3.067674 4.010810 21 C 3.695008 3.936165 3.935992 3.694934 3.831423 22 H 4.757185 4.848552 4.848372 4.757112 4.889148 23 H 3.742370 4.301434 4.301272 3.742293 3.609389 6 7 8 9 10 6 H 0.000000 7 C 3.898082 0.000000 8 H 4.831920 1.081402 0.000000 9 C 3.427709 1.383399 2.212300 0.000000 10 H 4.079381 2.212271 2.692480 1.081404 0.000000 11 H 2.458078 3.751162 4.484831 2.702829 2.635453 12 H 4.268874 2.703088 2.635654 3.751301 4.484939 13 C 3.491875 3.202044 3.450886 2.845675 2.777458 14 H 4.289343 3.333551 3.432957 2.805410 2.339885 15 H 3.866767 4.280446 4.500301 3.894584 3.756830 16 C 4.009094 2.845809 2.777587 3.202053 3.450883 17 H 4.922956 2.805562 2.340050 3.333623 3.433012 18 H 4.542027 3.894744 3.757002 4.280444 4.500275 19 O 4.010724 1.392858 2.109941 2.259511 3.257667 20 O 3.222869 2.259517 3.257697 1.392872 2.109954 21 C 3.831296 2.244496 3.161846 2.244513 3.161848 22 H 4.889021 2.863090 3.563122 2.863124 3.563127 23 H 3.609248 3.089297 4.046438 3.089298 4.046436 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218835 3.541363 0.000000 14 H 2.505049 4.211496 1.098321 0.000000 15 H 2.585968 4.223365 1.098723 1.746805 0.000000 16 C 3.541362 2.218837 1.557661 2.203801 2.181348 17 H 4.211506 2.505042 2.203806 2.343540 2.897244 18 H 4.223356 2.585982 2.181343 2.897237 2.279747 19 O 4.539865 3.069512 4.375040 4.643563 5.404929 20 O 3.069209 4.540054 3.946721 4.024967 4.898603 21 C 4.311999 4.312242 4.822324 5.004576 5.825759 22 H 5.127842 5.128103 5.638579 5.652755 6.680343 23 H 4.650880 4.651115 5.375697 5.719660 6.290856 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746804 0.000000 19 O 3.946837 4.025099 4.898766 0.000000 20 O 4.375072 4.643654 5.404947 2.288081 0.000000 21 C 4.822397 5.004688 5.825849 1.420506 1.420532 22 H 5.638658 5.652881 6.680444 2.074943 2.074983 23 H 5.375764 5.719761 6.290941 2.062520 2.062518 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093567 1.806990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813796 -0.705800 1.466725 2 6 0 1.102986 -1.366410 0.286892 3 6 0 1.102772 1.366379 0.286991 4 6 0 0.813705 0.705638 1.466788 5 1 0 0.370595 -1.245487 2.299821 6 1 0 0.370433 1.245196 2.299929 7 6 0 -0.755841 -0.691669 -0.889915 8 1 0 -0.450619 -1.346176 -1.694831 9 6 0 -0.755817 0.691730 -0.889808 10 1 0 -0.450636 1.346304 -1.694688 11 1 0 0.963852 2.445316 0.238446 12 1 0 0.964191 -2.445359 0.238245 13 6 0 2.082667 0.778926 -0.707402 14 1 0 1.882665 1.171886 -1.713330 15 1 0 3.087697 1.140036 -0.449126 16 6 0 2.082779 -0.778735 -0.707463 17 1 0 1.882840 -1.171653 -1.713419 18 1 0 3.087865 -1.139712 -0.449213 19 8 0 -1.797197 -1.144056 -0.083084 20 8 0 -1.797198 1.144024 -0.082932 21 6 0 -2.587563 -0.000052 0.207455 22 1 0 -3.494593 -0.000030 -0.422846 23 1 0 -2.856035 -0.000105 1.267555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534308 0.9990353 0.9274137 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1438092247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000011 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000792 0.000000489 -0.000001668 2 6 -0.000000012 0.000000285 0.000001634 3 6 -0.000001933 -0.000000426 0.000001049 4 6 -0.000000321 -0.000000585 -0.000000582 5 1 -0.000000858 -0.000000058 -0.000000277 6 1 -0.000000999 0.000000187 -0.000000248 7 6 0.000001564 -0.000002576 -0.000000860 8 1 0.000000105 -0.000000862 0.000000130 9 6 0.000004563 0.000000926 -0.000001674 10 1 0.000001138 0.000000018 -0.000000006 11 1 -0.000000864 -0.000000162 0.000000572 12 1 -0.000000303 0.000000090 0.000000222 13 6 0.000000759 -0.000000241 -0.000001541 14 1 0.000000718 -0.000000044 -0.000001006 15 1 0.000000284 -0.000000051 -0.000001407 16 6 0.000000827 0.000000106 -0.000001180 17 1 0.000001336 -0.000000343 -0.000000990 18 1 0.000000403 0.000000397 -0.000001890 19 8 -0.000006544 0.000007719 0.000002961 20 8 0.000001431 0.000006339 -0.000000314 21 6 -0.000001885 -0.000010432 0.000001884 22 1 0.000000607 -0.000002319 0.000002698 23 1 -0.000000809 0.000001542 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010432 RMS 0.000002281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006810 RMS 0.000001184 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00036 0.00184 0.00347 0.00540 Eigenvalues --- 0.01346 0.01444 0.01497 0.01604 0.02303 Eigenvalues --- 0.02435 0.02546 0.02816 0.03212 0.03526 Eigenvalues --- 0.03628 0.04079 0.04362 0.04653 0.05168 Eigenvalues --- 0.05192 0.05467 0.06986 0.07206 0.07497 Eigenvalues --- 0.07508 0.07957 0.08525 0.09167 0.09533 Eigenvalues --- 0.09638 0.10184 0.10659 0.10994 0.11804 Eigenvalues --- 0.11868 0.12671 0.14571 0.18602 0.18947 Eigenvalues --- 0.23134 0.25511 0.25861 0.25894 0.28658 Eigenvalues --- 0.29261 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31964 0.32765 0.33983 0.35269 0.35272 Eigenvalues --- 0.35973 0.36065 0.37389 0.38795 0.39112 Eigenvalues --- 0.41577 0.41604 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56409 0.55868 0.17607 -0.17399 -0.15562 D67 R13 D3 D33 D20 1 0.15335 -0.12342 -0.11868 0.11680 0.11305 RFO step: Lambda0=9.637706605D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018198 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34858 0.00000 0.00000 -0.00004 -0.00004 4.34854 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61307 R8 4.34816 0.00000 0.00000 -0.00001 -0.00001 4.34815 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R14 2.63212 0.00000 0.00000 -0.00002 -0.00002 2.63210 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68437 0.00001 0.00000 0.00008 0.00008 2.68445 R23 2.68442 -0.00001 0.00000 -0.00007 -0.00007 2.68435 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A2 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69847 0.00000 0.00000 -0.00001 -0.00001 1.69846 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10607 0.00000 0.00000 0.00004 0.00004 2.10611 A7 1.73628 0.00000 0.00000 0.00002 0.00002 1.73629 A8 1.64390 0.00000 0.00000 -0.00005 -0.00005 1.64385 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69855 0.00000 0.00000 0.00001 0.00001 1.69855 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A12 2.10606 0.00000 0.00000 -0.00004 -0.00004 2.10602 A13 1.73622 0.00000 0.00000 0.00000 0.00000 1.73622 A14 1.64394 0.00000 0.00000 0.00006 0.00006 1.64401 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A16 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A19 1.54598 0.00000 0.00000 -0.00001 -0.00001 1.54597 A20 1.86833 0.00000 0.00000 0.00000 0.00000 1.86833 A21 1.78489 0.00000 0.00000 0.00002 0.00002 1.78490 A22 2.22093 0.00000 0.00000 -0.00003 -0.00003 2.22090 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00003 0.00003 1.90158 A25 1.86843 0.00000 0.00000 0.00000 0.00000 1.86843 A26 1.54602 0.00000 0.00000 0.00007 0.00007 1.54610 A27 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A28 2.22087 0.00000 0.00000 0.00001 0.00001 2.22088 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90154 A30 2.03264 0.00000 0.00000 -0.00003 -0.00003 2.03261 A31 1.92274 0.00000 0.00000 0.00002 0.00002 1.92275 A32 1.88597 0.00000 0.00000 -0.00003 -0.00003 1.88594 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92274 0.00000 0.00000 -0.00002 -0.00002 1.92273 A39 1.88596 0.00000 0.00000 0.00003 0.00003 1.88599 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A43 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84718 0.00000 0.00000 0.00007 0.00007 1.84725 A45 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A46 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A47 1.91222 0.00000 0.00000 -0.00005 -0.00005 1.91217 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91219 0.00000 0.00000 0.00005 0.00005 1.91223 A50 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 D1 -1.15232 0.00000 0.00000 0.00003 0.00003 -1.15229 D2 -2.98722 0.00000 0.00000 0.00002 0.00002 -2.98720 D3 0.58093 0.00000 0.00000 -0.00003 -0.00003 0.58090 D4 1.73974 0.00000 0.00000 0.00001 0.00001 1.73976 D5 -0.09516 0.00000 0.00000 0.00000 0.00000 -0.09516 D6 -2.81019 0.00000 0.00000 -0.00005 -0.00005 -2.81024 D7 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D8 2.89300 0.00000 0.00000 -0.00006 -0.00006 2.89294 D9 -2.89297 0.00000 0.00000 -0.00006 -0.00006 -2.89303 D10 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D11 -3.03985 0.00000 0.00000 0.00007 0.00007 -3.03978 D12 0.99652 0.00000 0.00000 0.00011 0.00011 0.99662 D13 -1.00144 0.00000 0.00000 0.00007 0.00007 -1.00137 D14 -0.92569 0.00000 0.00000 0.00006 0.00006 -0.92563 D15 3.11067 0.00000 0.00000 0.00009 0.00009 3.11077 D16 1.11272 0.00000 0.00000 0.00006 0.00006 1.11277 D17 1.11977 0.00000 0.00000 0.00004 0.00004 1.11982 D18 -1.12704 0.00000 0.00000 0.00008 0.00008 -1.12697 D19 -3.12500 0.00000 0.00000 0.00004 0.00004 -3.12496 D20 -0.55046 0.00000 0.00000 0.00027 0.00027 -0.55019 D21 -2.72542 0.00000 0.00000 0.00029 0.00029 -2.72514 D22 1.55809 0.00000 0.00000 0.00029 0.00029 1.55839 D23 1.21339 0.00000 0.00000 0.00023 0.00023 1.21362 D24 -0.96157 0.00000 0.00000 0.00025 0.00025 -0.96132 D25 -2.96124 0.00000 0.00000 0.00026 0.00026 -2.96099 D26 3.00530 0.00000 0.00000 0.00022 0.00022 3.00553 D27 0.83034 0.00000 0.00000 0.00024 0.00024 0.83058 D28 -1.16933 0.00000 0.00000 0.00025 0.00025 -1.16908 D29 1.15236 0.00000 0.00000 0.00003 0.00003 1.15239 D30 -1.73967 0.00000 0.00000 0.00002 0.00002 -1.73965 D31 2.98724 0.00000 0.00000 0.00003 0.00003 2.98727 D32 0.09521 0.00000 0.00000 0.00002 0.00002 0.09523 D33 -0.58099 0.00000 0.00000 -0.00004 -0.00004 -0.58103 D34 2.81017 0.00000 0.00000 -0.00005 -0.00005 2.81012 D35 -0.99649 0.00000 0.00000 0.00010 0.00010 -0.99639 D36 3.03990 0.00000 0.00000 0.00007 0.00007 3.03997 D37 1.00149 0.00000 0.00000 0.00008 0.00008 1.00157 D38 -3.11064 0.00000 0.00000 0.00010 0.00010 -3.11054 D39 0.92575 0.00000 0.00000 0.00006 0.00006 0.92581 D40 -1.11267 0.00000 0.00000 0.00008 0.00008 -1.11258 D41 1.12708 0.00000 0.00000 0.00008 0.00008 1.12716 D42 -1.11971 0.00000 0.00000 0.00004 0.00004 -1.11967 D43 3.12506 0.00000 0.00000 0.00006 0.00006 3.12512 D44 2.72544 0.00000 0.00000 0.00029 0.00029 2.72573 D45 -1.55807 0.00000 0.00000 0.00030 0.00030 -1.55777 D46 0.55050 0.00000 0.00000 0.00028 0.00028 0.55077 D47 0.96147 0.00000 0.00000 0.00025 0.00025 0.96173 D48 2.96115 0.00000 0.00000 0.00026 0.00026 2.96140 D49 -1.21347 0.00000 0.00000 0.00024 0.00024 -1.21324 D50 -0.83040 0.00000 0.00000 0.00022 0.00022 -0.83018 D51 1.16928 0.00000 0.00000 0.00023 0.00023 1.16950 D52 -3.00534 0.00000 0.00000 0.00020 0.00020 -3.00514 D53 -0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00014 D54 1.77283 0.00000 0.00000 -0.00002 -0.00002 1.77280 D55 -1.91801 0.00000 0.00000 -0.00008 -0.00008 -1.91809 D56 -1.77275 0.00000 0.00000 -0.00009 -0.00009 -1.77285 D57 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D58 2.59244 0.00000 0.00000 -0.00006 -0.00006 2.59239 D59 1.91796 0.00000 0.00000 -0.00009 -0.00009 1.91787 D60 -2.59238 0.00000 0.00000 0.00001 0.00001 -2.59237 D61 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D62 2.16078 0.00000 0.00000 -0.00017 -0.00017 2.16060 D63 -2.47167 0.00000 0.00000 -0.00018 -0.00018 -2.47185 D64 0.18733 0.00000 0.00000 -0.00019 -0.00019 0.18713 D65 -2.16082 0.00000 0.00000 0.00028 0.00028 -2.16054 D66 -0.18727 0.00000 0.00000 0.00026 0.00026 -0.18701 D67 2.47159 0.00000 0.00000 0.00022 0.00022 2.47181 D68 -0.00001 0.00000 0.00000 -0.00036 -0.00036 -0.00037 D69 2.16732 0.00000 0.00000 -0.00039 -0.00039 2.16693 D70 -2.09732 0.00000 0.00000 -0.00040 -0.00040 -2.09772 D71 -2.16733 0.00000 0.00000 -0.00038 -0.00038 -2.16771 D72 0.00001 0.00000 0.00000 -0.00042 -0.00042 -0.00041 D73 2.01855 0.00000 0.00000 -0.00042 -0.00042 2.01813 D74 2.09731 0.00000 0.00000 -0.00039 -0.00039 2.09692 D75 -2.01855 0.00000 0.00000 -0.00042 -0.00042 -2.01897 D76 0.00000 0.00000 0.00000 -0.00043 -0.00043 -0.00043 D77 -0.30166 0.00000 0.00000 0.00036 0.00036 -0.30131 D78 1.78302 0.00000 0.00000 0.00036 0.00036 1.78338 D79 -2.37624 0.00000 0.00000 0.00032 0.00032 -2.37593 D80 0.30164 0.00000 0.00000 -0.00038 -0.00038 0.30126 D81 -1.78303 0.00000 0.00000 -0.00041 -0.00041 -1.78343 D82 2.37625 0.00000 0.00000 -0.00040 -0.00040 2.37584 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.151011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3149 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0013 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.669 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4812 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1886 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9488 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3196 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6684 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4778 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.191 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.131 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5782 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0474 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2665 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2499 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4619 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9509 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0531 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5807 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2649 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2466 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9506 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1647 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0582 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8254 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3238 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9627 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8256 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1651 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0577 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9631 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1837 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3236 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8365 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8355 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8896 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5622 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5603 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5842 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0228 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1549 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.285 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6799 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4522 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0122 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7567 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7549 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1706 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0962 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3783 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0384 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2285 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7539 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1584 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5748 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0493 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.539 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1552 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2722 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5221 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0942 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6667 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1913 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.575 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9975 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0252 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6755 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.156 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4552 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2883 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.011 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0945 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1737 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3811 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2266 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0416 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.751 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5771 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1547 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0527 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1563 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2709 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5411 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0884 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6612 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5268 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5782 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9946 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1934 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0011 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5755 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8938 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5712 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0054 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5361 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8908 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5325 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0019 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8034 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6161 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.733 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8057 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7298 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6118 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0007 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1783 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1675 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1787 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6545 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1669 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6541 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.284 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1595 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1488 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2828 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1599 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645617 0.058011 0.076556 2 6 0 -1.968235 0.718386 -1.094711 3 6 0 -1.967974 -2.014403 -1.094081 4 6 0 -1.645501 -1.353427 0.076894 5 1 0 -1.178926 0.597867 0.896613 6 1 0 -1.178720 -1.892816 0.897206 7 6 0 -0.143596 0.043433 -2.323742 8 1 0 -0.471583 0.697779 -3.119786 9 6 0 -0.143593 -1.339966 -2.323363 10 1 0 -0.471518 -1.994702 -3.119115 11 1 0 -1.830472 -3.093349 -1.146342 12 1 0 -1.830897 1.797327 -1.147495 13 6 0 -2.975745 -1.427157 -2.060336 14 1 0 -2.804408 -1.820313 -3.071465 15 1 0 -3.973022 -1.788227 -1.773529 16 6 0 -2.975884 0.130504 -2.060700 17 1 0 -2.804625 0.523227 -3.072010 18 1 0 -3.973231 0.491521 -1.774059 19 8 0 0.920264 0.495991 -1.546924 20 8 0 0.920307 -1.792089 -1.546322 21 6 0 1.718587 -0.647948 -1.278741 22 1 0 2.607337 -0.648084 -1.934568 23 1 0 2.017082 -0.647683 -0.226701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401917 2.732789 0.000000 4 C 1.411438 2.401920 1.382773 0.000000 5 H 1.087078 2.145438 3.377782 2.167297 0.000000 6 H 2.167299 3.377786 2.145444 1.087077 2.490683 7 C 2.831556 2.301171 3.012492 3.157529 3.427826 8 H 3.464717 2.518198 3.701161 3.975461 4.079433 9 C 3.157535 3.012593 2.300948 2.831455 3.898121 10 H 3.975481 3.701246 2.518041 3.464671 4.831967 11 H 3.385368 3.814573 1.088927 2.134912 4.268870 12 H 2.134912 1.088926 3.814567 3.385372 2.458078 13 C 2.922545 2.559465 1.514632 2.518479 4.009093 14 H 3.844598 3.324415 2.155769 3.387213 4.922949 15 H 3.499746 3.280712 2.129090 3.005074 4.542034 16 C 2.518478 1.514628 2.559465 2.922547 3.491874 17 H 3.387210 2.155770 3.324417 3.844605 4.289339 18 H 3.005077 2.129082 3.280713 3.499740 3.866773 19 O 3.067778 2.932130 3.853448 3.555317 3.223019 20 O 3.555358 3.853585 2.931912 3.067674 4.010810 21 C 3.695008 3.936165 3.935992 3.694934 3.831423 22 H 4.757185 4.848552 4.848372 4.757112 4.889148 23 H 3.742370 4.301434 4.301272 3.742293 3.609389 6 7 8 9 10 6 H 0.000000 7 C 3.898082 0.000000 8 H 4.831920 1.081402 0.000000 9 C 3.427709 1.383399 2.212300 0.000000 10 H 4.079381 2.212271 2.692480 1.081404 0.000000 11 H 2.458078 3.751162 4.484831 2.702829 2.635453 12 H 4.268874 2.703088 2.635654 3.751301 4.484939 13 C 3.491875 3.202044 3.450886 2.845675 2.777458 14 H 4.289343 3.333551 3.432957 2.805410 2.339885 15 H 3.866767 4.280446 4.500301 3.894584 3.756830 16 C 4.009094 2.845809 2.777587 3.202053 3.450883 17 H 4.922956 2.805562 2.340050 3.333623 3.433012 18 H 4.542027 3.894744 3.757002 4.280444 4.500275 19 O 4.010724 1.392858 2.109941 2.259511 3.257667 20 O 3.222869 2.259517 3.257697 1.392872 2.109954 21 C 3.831296 2.244496 3.161846 2.244513 3.161848 22 H 4.889021 2.863090 3.563122 2.863124 3.563127 23 H 3.609248 3.089297 4.046438 3.089298 4.046436 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218835 3.541363 0.000000 14 H 2.505049 4.211496 1.098321 0.000000 15 H 2.585968 4.223365 1.098723 1.746805 0.000000 16 C 3.541362 2.218837 1.557661 2.203801 2.181348 17 H 4.211506 2.505042 2.203806 2.343540 2.897244 18 H 4.223356 2.585982 2.181343 2.897237 2.279747 19 O 4.539865 3.069512 4.375040 4.643563 5.404929 20 O 3.069209 4.540054 3.946721 4.024967 4.898603 21 C 4.311999 4.312242 4.822324 5.004576 5.825759 22 H 5.127842 5.128103 5.638579 5.652755 6.680343 23 H 4.650880 4.651115 5.375697 5.719660 6.290856 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746804 0.000000 19 O 3.946837 4.025099 4.898766 0.000000 20 O 4.375072 4.643654 5.404947 2.288081 0.000000 21 C 4.822397 5.004688 5.825849 1.420506 1.420532 22 H 5.638658 5.652881 6.680444 2.074943 2.074983 23 H 5.375764 5.719761 6.290941 2.062520 2.062518 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093567 1.806990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813796 -0.705800 1.466725 2 6 0 1.102986 -1.366410 0.286892 3 6 0 1.102772 1.366379 0.286991 4 6 0 0.813705 0.705638 1.466788 5 1 0 0.370595 -1.245487 2.299821 6 1 0 0.370433 1.245196 2.299929 7 6 0 -0.755841 -0.691669 -0.889915 8 1 0 -0.450619 -1.346176 -1.694831 9 6 0 -0.755817 0.691730 -0.889808 10 1 0 -0.450636 1.346304 -1.694688 11 1 0 0.963852 2.445316 0.238446 12 1 0 0.964191 -2.445359 0.238245 13 6 0 2.082667 0.778926 -0.707402 14 1 0 1.882665 1.171886 -1.713330 15 1 0 3.087697 1.140036 -0.449126 16 6 0 2.082779 -0.778735 -0.707463 17 1 0 1.882840 -1.171653 -1.713419 18 1 0 3.087865 -1.139712 -0.449213 19 8 0 -1.797197 -1.144056 -0.083084 20 8 0 -1.797198 1.144024 -0.082932 21 6 0 -2.587563 -0.000052 0.207455 22 1 0 -3.494593 -0.000030 -0.422846 23 1 0 -2.856035 -0.000105 1.267555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534308 0.9990353 0.9274137 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00090 0.00036 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 8 3PY -0.00027 0.00011 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 -0.00007 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 18 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00103 0.00010 -0.00054 0.00143 -0.00418 22 3PX 0.00010 0.00011 0.00018 -0.00077 0.00116 23 3PY 0.00042 0.00001 -0.00038 0.00028 -0.00133 24 3PZ -0.00026 -0.00018 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 30 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00052 0.00090 -0.00054 0.00143 0.00418 37 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00024 -0.00035 0.00038 -0.00028 -0.00133 39 3PZ 0.00000 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 48 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 49 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 50 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00081 -0.00053 0.00056 0.00021 0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 53 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00110 54 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 55 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70233 -0.70208 66 2S 0.00025 0.00015 -0.00037 0.03461 -0.03560 67 2PX -0.00026 -0.00003 -0.00006 -0.00042 0.00032 68 2PY -0.00014 -0.00007 -0.00013 -0.00028 -0.00007 69 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 70 3S -0.00205 -0.00042 0.00100 -0.00728 0.01890 71 3PX 0.00112 -0.00016 -0.00084 -0.00005 0.00002 72 3PY 0.00064 0.00022 0.00051 0.00055 0.00447 73 3PZ -0.00103 0.00012 0.00071 -0.00060 0.00249 74 4XX 0.00010 0.00001 0.00012 -0.00638 0.00611 75 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 77 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 78 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 79 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 81 2S -0.00003 0.00010 0.00031 0.00163 -0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70174 0.70267 83 2S -0.00003 0.00029 -0.00037 0.03458 0.03563 84 2PX 0.00013 -0.00022 -0.00006 -0.00042 -0.00032 85 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 86 2PZ -0.00009 0.00020 0.00003 0.00052 0.00061 87 3S 0.00085 -0.00191 0.00100 -0.00726 -0.01891 88 3PX -0.00078 0.00082 -0.00084 -0.00005 -0.00002 89 3PY 0.00019 -0.00065 -0.00051 -0.00056 0.00447 90 3PZ 0.00069 -0.00077 0.00071 -0.00060 -0.00249 91 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 92 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 93 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 94 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 95 4XZ 0.00003 -0.00006 -0.00017 -0.00020 -0.00020 96 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 98 2S 0.00009 0.00003 0.00031 0.00163 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00004 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 0.00001 -0.00012 -0.00010 0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 104 2S -0.00007 0.00011 -0.00005 -0.00009 -0.00007 105 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 106 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 107 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 108 3S 0.00052 -0.00081 0.00003 0.00021 -0.00052 109 3PX -0.00029 0.00037 -0.00022 -0.00031 -0.00031 110 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 111 3PZ 0.00006 -0.00016 0.00006 -0.00029 -0.00052 112 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 116 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 117 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 118 14 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 119 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 121 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 123 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 124 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 125 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 126 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 127 3S -0.00096 -0.00005 0.00003 0.00021 0.00052 128 3PX 0.00047 -0.00002 -0.00022 -0.00031 0.00031 129 3PY -0.00011 0.00013 0.00017 -0.00004 0.00019 130 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 131 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 132 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 133 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 134 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 135 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 136 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 137 17 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 138 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 139 18 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 140 2S -0.00010 0.00003 0.00011 0.00031 -0.00036 141 19 O 1S 0.94527 0.30319 -0.00006 -0.00003 0.00013 142 2S 0.02450 0.00794 0.00005 0.00011 0.00031 143 2PX 0.00012 0.00003 0.00010 -0.00010 0.00007 144 2PY 0.00084 0.00024 0.00000 0.00004 0.00003 145 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 146 3S 0.01261 0.00377 0.00094 -0.00008 -0.00324 147 3PX 0.00031 0.00003 -0.00058 0.00043 -0.00052 148 3PY 0.00034 0.00020 -0.00045 -0.00072 -0.00023 149 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 150 4XX -0.00783 -0.00251 -0.00014 -0.00015 0.00034 151 4YY -0.00788 -0.00256 -0.00049 -0.00001 0.00036 152 4ZZ -0.00782 -0.00246 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 155 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 156 20 O 1S -0.30317 0.94528 -0.00006 -0.00003 -0.00013 157 2S -0.00779 0.02454 0.00005 0.00011 -0.00031 158 2PX -0.00005 0.00012 0.00010 -0.00010 -0.00007 159 2PY 0.00029 -0.00083 0.00000 -0.00004 0.00003 160 2PZ 0.00010 -0.00030 -0.00005 0.00003 0.00003 161 3S -0.00427 0.01245 0.00094 -0.00008 0.00324 162 3PX -0.00015 0.00027 -0.00058 0.00043 0.00052 163 3PY 0.00003 -0.00039 0.00045 0.00072 -0.00023 164 3PZ 0.00014 -0.00017 0.00039 0.00015 -0.00001 165 4XX 0.00251 -0.00783 -0.00014 -0.00015 -0.00034 166 4YY 0.00250 -0.00790 -0.00049 -0.00001 -0.00036 167 4ZZ 0.00255 -0.00779 0.00005 -0.00005 -0.00033 168 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 169 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 170 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 173 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 174 2PY -0.00039 0.00020 0.00000 0.00000 -0.00006 175 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 176 3S -0.00127 -0.00246 -0.01346 0.00269 0.00000 177 3PX -0.00037 -0.00073 -0.00021 0.00125 0.00000 178 3PY 0.00105 -0.00054 0.00000 0.00000 -0.00003 179 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 180 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 181 4YY 0.00017 0.00033 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 183 4XY -0.00017 0.00009 0.00000 0.00000 0.00004 184 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 185 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 186 22 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 187 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 189 2S 0.00006 0.00012 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00171 -0.00236 -0.01232 0.01399 0.70319 2 2S -0.00016 0.00012 -0.00037 0.00036 0.03497 3 2PX -0.00008 0.00004 0.00011 -0.00009 -0.00014 4 2PY -0.00005 -0.00007 -0.00011 0.00010 -0.00011 5 2PZ 0.00013 -0.00012 0.00004 0.00013 -0.00024 6 3S 0.00108 -0.00156 -0.00922 0.00353 -0.00786 7 3PX 0.00017 -0.00023 -0.00198 0.00052 0.00012 8 3PY -0.00018 0.00036 -0.00028 -0.00048 0.00067 9 3PZ -0.00065 0.00122 0.00499 -0.00162 0.00109 10 4XX -0.00012 0.00009 0.00013 -0.00021 -0.00672 11 4YY -0.00005 0.00011 0.00024 -0.00021 -0.00676 12 4ZZ -0.00008 0.00007 0.00018 -0.00024 -0.00660 13 4XY 0.00003 -0.00006 -0.00004 0.00002 0.00002 14 4XZ -0.00004 0.00002 -0.00002 0.00003 -0.00010 15 4YZ 0.00004 0.00001 0.00009 -0.00016 -0.00001 16 2 C 1S 0.10567 -0.13885 -0.65460 0.72605 -0.01375 17 2S 0.00515 -0.00699 -0.03421 0.03648 -0.00088 18 2PX -0.00010 -0.00002 0.00015 -0.00005 -0.00002 19 2PY -0.00007 -0.00006 -0.00051 0.00015 -0.00007 20 2PZ 0.00007 0.00009 0.00020 -0.00011 -0.00022 21 3S 0.00062 -0.00022 0.02228 -0.01394 0.00249 22 3PX 0.00119 -0.00127 0.00033 -0.00005 -0.00029 23 3PY 0.00040 -0.00038 0.00680 -0.00151 0.00054 24 3PZ -0.00131 0.00139 0.00024 0.00030 0.00130 25 4XX -0.00118 0.00141 0.00557 -0.00665 0.00008 26 4YY -0.00100 0.00131 0.00542 -0.00640 0.00013 27 4ZZ -0.00114 0.00134 0.00548 -0.00644 -0.00004 28 4XY -0.00003 0.00001 -0.00003 0.00003 0.00000 29 4XZ 0.00006 -0.00009 0.00000 -0.00013 0.00003 30 4YZ 0.00007 -0.00007 -0.00001 0.00008 -0.00003 31 3 C 1S 0.10565 0.13946 0.72065 0.66042 -0.01369 32 2S 0.00515 0.00702 0.03753 0.03306 -0.00088 33 2PX -0.00010 0.00002 -0.00015 -0.00003 -0.00002 34 2PY 0.00007 -0.00006 -0.00052 -0.00010 0.00007 35 2PZ 0.00007 -0.00009 -0.00021 -0.00009 -0.00022 36 3S 0.00061 0.00022 -0.02350 -0.01176 0.00247 37 3PX 0.00118 0.00127 -0.00034 -0.00002 -0.00029 38 3PY -0.00039 -0.00038 0.00692 0.00086 -0.00054 39 3PZ -0.00131 -0.00139 -0.00021 0.00032 0.00130 40 4XX -0.00118 -0.00141 -0.00618 -0.00609 0.00008 41 4YY -0.00100 -0.00131 -0.00600 -0.00586 0.00013 42 4ZZ -0.00114 -0.00134 -0.00607 -0.00589 -0.00004 43 4XY 0.00003 0.00001 -0.00004 -0.00003 0.00000 44 4XZ 0.00006 0.00009 -0.00001 -0.00013 0.00003 45 4YZ -0.00007 -0.00007 -0.00002 -0.00008 0.00003 46 4 C 1S 0.00171 0.00237 0.01359 0.01275 0.70039 47 2S -0.00016 -0.00012 0.00040 0.00032 0.03483 48 2PX -0.00008 -0.00004 -0.00012 -0.00007 -0.00014 49 2PY 0.00005 -0.00007 -0.00012 -0.00008 0.00011 50 2PZ 0.00013 0.00012 -0.00003 0.00014 -0.00024 51 3S 0.00108 0.00156 0.00951 0.00264 -0.00780 52 3PX 0.00017 0.00023 0.00202 0.00033 0.00012 53 3PY 0.00018 0.00036 -0.00023 0.00050 -0.00069 54 3PZ -0.00065 -0.00122 -0.00513 -0.00114 0.00107 55 4XX -0.00012 -0.00009 -0.00015 -0.00020 -0.00669 56 4YY -0.00005 -0.00011 -0.00025 -0.00018 -0.00673 57 4ZZ -0.00008 -0.00007 -0.00020 -0.00022 -0.00657 58 4XY -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 59 4XZ -0.00004 -0.00002 0.00002 0.00003 -0.00010 60 4YZ -0.00004 0.00001 0.00011 0.00016 0.00001 61 5 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 62 2S 0.00027 -0.00028 -0.00096 0.00028 0.00137 63 6 H 1S -0.00001 -0.00001 0.00005 -0.00008 -0.00030 64 2S 0.00027 0.00029 0.00098 0.00019 0.00137 65 7 C 1S 0.00001 0.00002 0.00019 -0.00012 0.00001 66 2S -0.00010 0.00020 0.00130 -0.00062 -0.00027 67 2PX -0.00011 0.00009 0.00015 -0.00009 -0.00007 68 2PY 0.00003 -0.00006 -0.00008 -0.00005 -0.00017 69 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 70 3S 0.00045 -0.00068 -0.00962 0.00292 0.00077 71 3PX 0.00068 -0.00175 -0.00016 0.00037 -0.00033 72 3PY -0.00016 0.00022 -0.00203 -0.00051 0.00043 73 3PZ -0.00043 0.00128 -0.00393 0.00100 0.00098 74 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 75 4YY -0.00007 0.00013 0.00025 -0.00016 -0.00014 76 4ZZ -0.00012 0.00011 0.00020 -0.00012 -0.00016 77 4XY -0.00004 -0.00003 -0.00004 -0.00006 0.00003 78 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 79 4YZ 0.00005 -0.00004 -0.00002 -0.00008 -0.00006 80 8 H 1S -0.00006 0.00024 0.00013 -0.00013 0.00007 81 2S -0.00057 0.00085 -0.00059 -0.00019 0.00049 82 9 C 1S 0.00001 -0.00002 -0.00020 -0.00010 0.00001 83 2S -0.00010 -0.00020 -0.00135 -0.00049 -0.00027 84 2PX -0.00011 -0.00009 -0.00016 -0.00008 -0.00007 85 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 86 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 87 3S 0.00045 0.00069 0.00986 0.00199 0.00075 88 3PX 0.00068 0.00175 0.00020 0.00035 -0.00033 89 3PY 0.00016 0.00022 -0.00197 0.00070 -0.00042 90 3PZ -0.00043 -0.00128 0.00400 0.00063 0.00097 91 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 92 4YY -0.00007 -0.00013 -0.00026 -0.00013 -0.00014 93 4ZZ -0.00012 -0.00011 -0.00021 -0.00010 -0.00015 94 4XY 0.00004 -0.00003 -0.00004 0.00006 -0.00003 95 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 96 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 97 10 H 1S -0.00006 -0.00024 -0.00015 -0.00012 0.00007 98 2S -0.00057 -0.00085 0.00057 -0.00025 0.00049 99 11 H 1S -0.00011 -0.00008 -0.00017 -0.00009 -0.00003 100 2S 0.00042 0.00025 0.00034 0.00164 0.00004 101 12 H 1S -0.00011 0.00008 0.00016 -0.00010 -0.00003 102 2S 0.00042 -0.00025 -0.00018 0.00167 0.00004 103 13 C 1S 0.69334 0.68907 -0.14443 -0.09927 0.00025 104 2S 0.03477 0.03523 -0.00798 -0.00517 -0.00017 105 2PX -0.00009 -0.00014 -0.00013 0.00006 -0.00002 106 2PY 0.00002 -0.00006 -0.00008 -0.00001 0.00004 107 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 108 3S -0.00978 -0.01799 0.01311 0.00397 0.00051 109 3PX 0.00048 0.00111 -0.00257 -0.00095 -0.00003 110 3PY -0.00104 0.00254 -0.00155 0.00065 0.00004 111 3PZ -0.00032 -0.00046 0.00317 0.00084 0.00041 112 4XX -0.00630 -0.00598 0.00116 0.00076 -0.00004 113 4YY -0.00661 -0.00591 0.00108 0.00081 -0.00005 114 4ZZ -0.00630 -0.00601 0.00107 0.00071 -0.00004 115 4XY 0.00006 -0.00001 0.00015 0.00012 -0.00001 116 4XZ 0.00008 0.00010 0.00005 0.00007 -0.00006 117 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 118 14 H 1S -0.00009 0.00026 -0.00026 -0.00005 0.00001 119 2S 0.00193 0.00210 -0.00018 -0.00030 0.00023 120 15 H 1S -0.00012 0.00015 -0.00042 -0.00009 -0.00005 121 2S 0.00181 0.00185 -0.00031 -0.00016 -0.00015 122 16 C 1S 0.69482 -0.68770 0.13409 -0.11216 0.00025 123 2S 0.03484 -0.03516 0.00744 -0.00589 -0.00017 124 2PX -0.00009 0.00014 0.00013 0.00005 -0.00002 125 2PY -0.00002 -0.00006 -0.00008 0.00001 -0.00004 126 2PZ 0.00002 -0.00002 -0.00003 -0.00008 -0.00010 127 3S -0.00982 0.01798 -0.01267 0.00519 0.00051 128 3PX 0.00048 -0.00111 0.00247 -0.00119 -0.00003 129 3PY 0.00103 0.00254 -0.00161 -0.00050 -0.00004 130 3PZ -0.00032 0.00046 -0.00308 0.00114 0.00041 131 4XX -0.00631 0.00597 -0.00108 0.00086 -0.00004 132 4YY -0.00662 0.00590 -0.00099 0.00091 -0.00005 133 4ZZ -0.00631 0.00599 -0.00100 0.00081 -0.00004 134 4XY -0.00006 -0.00001 0.00014 -0.00013 0.00001 135 4XZ 0.00008 -0.00010 -0.00004 0.00007 -0.00006 136 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 137 17 H 1S -0.00009 -0.00026 0.00025 -0.00008 0.00001 138 2S 0.00193 -0.00210 0.00015 -0.00032 0.00023 139 18 H 1S -0.00012 -0.00015 0.00041 -0.00013 -0.00005 140 2S 0.00181 -0.00185 0.00029 -0.00018 -0.00015 141 19 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 142 2S -0.00013 0.00022 -0.00054 0.00029 0.00025 143 2PX -0.00001 0.00001 -0.00006 0.00002 -0.00003 144 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 145 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 146 3S 0.00063 -0.00137 0.00356 -0.00166 -0.00144 147 3PX 0.00021 -0.00035 0.00146 -0.00054 -0.00017 148 3PY 0.00011 -0.00014 0.00051 -0.00020 -0.00052 149 3PZ -0.00013 0.00028 -0.00045 0.00034 0.00010 150 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 151 4YY -0.00008 0.00015 -0.00031 0.00015 0.00000 152 4ZZ -0.00007 0.00012 -0.00033 0.00021 0.00014 153 4XY 0.00004 -0.00004 0.00008 -0.00002 -0.00003 154 4XZ -0.00003 0.00003 -0.00004 0.00003 0.00003 155 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 156 20 O 1S -0.00003 -0.00005 0.00011 0.00005 0.00004 157 2S -0.00013 -0.00022 0.00056 0.00024 0.00025 158 2PX -0.00001 -0.00001 0.00006 0.00002 -0.00003 159 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 160 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 161 3S 0.00063 0.00137 -0.00370 -0.00131 -0.00144 162 3PX 0.00021 0.00035 -0.00151 -0.00040 -0.00017 163 3PY -0.00010 -0.00014 0.00053 0.00015 0.00052 164 3PZ -0.00013 -0.00028 0.00048 0.00030 0.00010 165 4XX -0.00005 -0.00010 0.00012 0.00011 0.00010 166 4YY -0.00008 -0.00015 0.00032 0.00012 0.00000 167 4ZZ -0.00007 -0.00012 0.00035 0.00018 0.00014 168 4XY -0.00004 -0.00004 0.00008 0.00001 0.00003 169 4XZ -0.00003 -0.00003 0.00004 0.00002 0.00003 170 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 172 2S -0.00007 0.00000 0.00000 0.00007 0.00000 173 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 174 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 175 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 176 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 177 3PX 0.00007 0.00000 -0.00001 -0.00014 0.00051 178 3PY 0.00000 0.00010 -0.00034 0.00002 0.00000 179 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 180 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 182 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 183 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 185 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 186 22 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 187 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 188 23 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 189 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 1 1 C 1S -0.70068 -0.00162 0.00106 -0.09183 0.02765 2 2S -0.03556 0.00205 -0.00129 0.17564 -0.05301 3 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00581 4 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 5 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 6 3S 0.01692 0.00147 0.00885 0.10903 -0.03559 7 3PX 0.00026 -0.00114 0.00281 -0.00083 -0.00033 8 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 9 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 10 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 11 4YY 0.00605 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 13 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 14 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 15 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 16 2 C 1S 0.01335 -0.00220 0.00284 -0.09083 0.01508 17 2S 0.00064 0.00217 -0.00019 0.16945 -0.02980 18 2PX 0.00005 -0.00174 0.00174 0.01464 -0.01409 19 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 20 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 21 3S -0.00372 0.00810 -0.02415 0.13002 -0.01717 22 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 23 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 24 3PZ -0.00113 -0.00202 -0.00117 -0.00367 -0.00732 25 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 26 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 27 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 28 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 29 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 30 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 31 3 C 1S -0.01341 -0.00220 -0.00284 -0.09083 0.01506 32 2S -0.00064 0.00217 0.00019 0.16945 -0.02976 33 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 34 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 35 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 36 3S 0.00373 0.00810 0.02416 0.13003 -0.01714 37 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 38 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 39 3PZ 0.00114 -0.00202 0.00117 -0.00368 -0.00733 40 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 41 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 42 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 43 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 44 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 45 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 46 4 C 1S 0.70348 -0.00162 -0.00106 -0.09183 0.02764 47 2S 0.03570 0.00206 0.00129 0.17564 -0.05299 48 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00581 49 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01095 50 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00536 51 3S -0.01695 0.00147 -0.00885 0.10902 -0.03558 52 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 53 3PY 0.00339 -0.00003 0.00000 -0.00133 0.00319 54 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 55 4XX -0.00647 0.00009 0.00023 -0.00844 0.00268 56 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 57 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 58 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 59 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 60 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 61 5 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01343 62 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 63 6 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 64 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 65 7 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 66 2S 0.00045 0.10585 -0.08758 0.05410 0.25048 67 2PX 0.00004 -0.06059 0.06092 0.01601 -0.01406 68 2PY -0.00002 0.00988 0.04421 0.01434 0.07148 69 2PZ 0.00021 0.04382 -0.04509 0.00181 -0.00956 70 3S -0.00396 0.03633 0.01199 0.03268 0.17748 71 3PX 0.00118 0.00348 -0.02172 0.00391 0.00558 72 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 73 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 74 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 75 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 76 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 77 4XY -0.00005 0.00187 -0.00594 -0.00004 -0.00010 78 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 79 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 80 8 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 81 2S -0.00108 -0.00543 0.01045 0.00404 0.01113 82 9 C 1S -0.00004 -0.05689 -0.04431 -0.02681 -0.12477 83 2S -0.00045 0.10583 0.08760 0.05410 0.25048 84 2PX -0.00004 -0.06058 -0.06093 0.01602 -0.01406 85 2PY -0.00002 -0.00989 0.04420 -0.01434 -0.07148 86 2PZ -0.00021 0.04381 0.04510 0.00181 -0.00958 87 3S 0.00396 0.03633 -0.01198 0.03269 0.17749 88 3PX -0.00118 0.00348 0.02172 0.00391 0.00558 89 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 90 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 91 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 92 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 93 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 94 4XY -0.00005 -0.00187 -0.00593 0.00004 0.00010 95 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00502 96 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 97 10 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 98 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 99 11 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00500 100 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 101 12 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00502 102 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 103 13 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 104 2S -0.00018 0.00221 0.00292 0.15996 -0.03375 105 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 106 2PY -0.00003 -0.00046 0.00039 -0.01948 0.00479 107 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 108 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03570 109 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 110 3PY -0.00019 0.00020 0.00660 -0.00433 -0.00035 111 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 112 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 113 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 114 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 115 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 116 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 117 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 118 14 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 119 2S 0.00024 0.00037 0.00023 0.00578 0.00201 120 15 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 121 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 122 16 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01847 123 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 124 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00350 125 2PY -0.00003 0.00046 0.00039 0.01948 -0.00478 126 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00889 127 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 128 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 129 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 130 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 131 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 132 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 133 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 134 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 135 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 136 4YZ -0.00005 -0.00007 0.00013 -0.00008 -0.00002 137 17 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 138 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 139 18 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 140 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 141 19 O 1S -0.00001 -0.13071 0.15224 0.00874 0.01667 142 2S -0.00011 0.28295 -0.33387 -0.02045 -0.03953 143 2PX 0.00005 0.01174 -0.01916 0.02293 0.13342 144 2PY 0.00003 0.08698 -0.06064 -0.00894 -0.03454 145 2PZ 0.00005 -0.02446 0.03106 -0.00870 -0.08495 146 3S 0.00135 0.28638 -0.35989 -0.02061 -0.04325 147 3PX 0.00044 0.00341 -0.01863 0.01059 0.06054 148 3PY 0.00022 0.05252 -0.03653 -0.00389 -0.01468 149 3PZ -0.00039 -0.01121 0.02087 -0.00436 -0.03986 150 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 151 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 152 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 153 4XY 0.00003 -0.00207 -0.00030 0.00232 0.01288 154 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00489 155 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00752 156 20 O 1S 0.00001 -0.13069 -0.15225 0.00875 0.01667 157 2S 0.00011 0.28290 0.33391 -0.02046 -0.03953 158 2PX -0.00005 0.01174 0.01916 0.02293 0.13340 159 2PY 0.00003 -0.08697 -0.06064 0.00894 0.03455 160 2PZ -0.00005 -0.02447 -0.03107 -0.00870 -0.08493 161 3S -0.00135 0.28633 0.35994 -0.02062 -0.04327 162 3PX -0.00044 0.00340 0.01863 0.01058 0.06054 163 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 164 3PZ 0.00039 -0.01121 -0.02088 -0.00436 -0.03986 165 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 166 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 167 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 168 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 169 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00490 170 4YZ -0.00004 0.00203 0.00255 0.00086 0.00751 171 21 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 172 2S 0.00000 0.16131 0.00001 -0.04074 -0.23762 173 2PX 0.00000 0.07990 0.00000 -0.00552 0.00194 174 2PY 0.00001 -0.00001 0.12924 0.00000 0.00001 175 2PZ 0.00000 -0.03329 0.00001 0.00181 -0.01809 176 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 177 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 178 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 179 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 180 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 181 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 182 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 183 4XY -0.00001 0.00000 0.02358 0.00000 0.00000 184 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 185 4YZ -0.00003 0.00000 -0.00927 0.00000 0.00000 186 22 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06749 187 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 188 23 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 189 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10624 0.06309 0.00400 0.04851 -0.06551 2 2S -0.20696 -0.12602 -0.00651 -0.09857 0.13411 3 2PX 0.01158 -0.01281 -0.00191 -0.00080 -0.01189 4 2PY -0.05074 0.07623 -0.00060 0.06221 -0.08461 5 2PZ 0.00457 0.05688 -0.00505 0.01328 -0.01739 6 3S -0.14962 -0.07284 -0.00992 -0.07485 0.09822 7 3PX 0.00587 0.00393 -0.00029 0.00551 -0.00890 8 3PY -0.00539 0.02419 -0.00029 0.01621 -0.03213 9 3PZ -0.00676 -0.00813 0.00103 -0.01110 0.01446 10 4XX 0.00960 0.00421 0.00026 0.00311 -0.00407 11 4YY -0.00497 0.00622 0.00001 0.00453 -0.00598 12 4ZZ 0.00307 -0.00540 0.00065 -0.00167 0.00266 13 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 14 4XZ 0.00307 0.00449 0.00056 0.00307 -0.00270 15 4YZ 0.00148 -0.00491 -0.00012 -0.00014 0.00035 16 2 C 1S 0.01111 0.12383 -0.00143 0.02143 -0.01662 17 2S -0.02089 -0.24000 0.00196 -0.04449 0.03362 18 2PX 0.05209 -0.01856 -0.00996 0.01764 -0.08367 19 2PY -0.01249 -0.00644 0.00240 -0.00628 0.00167 20 2PZ -0.09373 -0.01781 -0.00585 -0.08402 0.12402 21 3S -0.02239 -0.20502 0.00935 -0.04148 0.03923 22 3PX 0.00829 -0.00453 -0.00047 0.00304 -0.02181 23 3PY -0.00893 -0.00114 0.00471 0.00029 0.00144 24 3PZ -0.01618 0.00331 -0.00342 -0.02822 0.02685 25 4XX 0.00488 0.00730 -0.00114 0.00468 -0.00496 26 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 27 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00140 28 4XY 0.00412 -0.00285 -0.00111 0.00090 -0.00273 29 4XZ -0.00257 0.00642 0.00095 0.00056 0.00399 30 4YZ -0.00795 -0.00210 -0.00051 -0.00335 0.00517 31 3 C 1S 0.01111 -0.12384 -0.00142 -0.02140 0.01663 32 2S -0.02087 0.24001 0.00194 0.04445 -0.03365 33 2PX 0.05209 0.01856 -0.00996 -0.01763 0.08367 34 2PY 0.01251 -0.00644 -0.00241 -0.00631 0.00169 35 2PZ -0.09373 0.01781 -0.00586 0.08403 -0.12402 36 3S -0.02238 0.20502 0.00934 0.04144 -0.03926 37 3PX 0.00829 0.00453 -0.00047 -0.00304 0.02181 38 3PY 0.00893 -0.00113 -0.00471 0.00028 0.00144 39 3PZ -0.01618 -0.00331 -0.00343 0.02823 -0.02685 40 4XX 0.00488 -0.00730 -0.00114 -0.00468 0.00496 41 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00077 42 4ZZ -0.00140 -0.00084 -0.00008 0.00135 -0.00140 43 4XY -0.00412 -0.00285 0.00111 0.00090 -0.00273 44 4XZ -0.00257 -0.00642 0.00095 -0.00056 -0.00399 45 4YZ 0.00795 -0.00210 0.00051 -0.00335 0.00517 46 4 C 1S 0.10624 -0.06310 0.00400 -0.04852 0.06550 47 2S -0.20695 0.12603 -0.00653 0.09860 -0.13409 48 2PX 0.01158 0.01279 -0.00191 0.00079 0.01190 49 2PY 0.05074 0.07623 0.00059 0.06218 -0.08462 50 2PZ 0.00457 -0.05687 -0.00505 -0.01325 0.01740 51 3S -0.14962 0.07285 -0.00993 0.07487 -0.09820 52 3PX 0.00587 -0.00393 -0.00028 -0.00552 0.00891 53 3PY 0.00539 0.02419 0.00029 0.01620 -0.03213 54 3PZ -0.00675 0.00813 0.00103 0.01111 -0.01446 55 4XX 0.00960 -0.00422 0.00026 -0.00311 0.00407 56 4YY -0.00497 -0.00622 0.00001 -0.00453 0.00598 57 4ZZ 0.00307 0.00540 0.00065 0.00167 -0.00266 58 4XY 0.00112 0.00055 0.00029 -0.00066 0.00208 59 4XZ 0.00307 -0.00449 0.00056 -0.00307 0.00270 60 4YZ -0.00148 -0.00491 0.00012 -0.00014 0.00035 61 5 H 1S -0.06029 -0.03698 -0.00390 -0.04633 0.06520 62 2S -0.01165 -0.00208 -0.00250 -0.01545 0.01998 63 6 H 1S -0.06029 0.03698 -0.00391 0.04634 -0.06519 64 2S -0.01165 0.00208 -0.00250 0.01545 -0.01998 65 7 C 1S 0.00173 0.01292 -0.06743 -0.08885 -0.04453 66 2S -0.00363 -0.02433 0.13624 0.18363 0.09034 67 2PX 0.00412 -0.01291 0.08224 -0.01904 -0.01224 68 2PY -0.00113 0.01631 0.14875 -0.12283 -0.06113 69 2PZ -0.00958 -0.00039 -0.09433 -0.01959 0.00105 70 3S -0.00389 -0.03257 0.12085 0.17243 0.10094 71 3PX 0.00272 -0.00415 0.02111 0.01075 -0.00591 72 3PY 0.00055 -0.00231 0.02743 -0.02808 -0.01117 73 3PZ -0.00227 -0.00541 -0.02662 -0.01791 0.00351 74 4XX 0.00085 0.00051 -0.01165 -0.00359 -0.00221 75 4YY -0.00005 0.00106 0.00676 -0.00672 -0.00336 76 4ZZ -0.00072 0.00001 -0.00618 0.00038 0.00093 77 4XY -0.00031 0.00114 -0.00834 0.00291 0.00202 78 4XZ -0.00024 -0.00031 0.00654 -0.00769 -0.00379 79 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00078 80 8 H 1S 0.00349 -0.01587 0.05607 0.11165 0.04904 81 2S 0.00438 -0.00904 0.01646 0.04738 0.01825 82 9 C 1S 0.00173 -0.01290 -0.06744 0.08884 0.04453 83 2S -0.00363 0.02429 0.13627 -0.18360 -0.09033 84 2PX 0.00413 0.01292 0.08223 0.01905 0.01223 85 2PY 0.00113 0.01632 -0.14872 -0.12285 -0.06112 86 2PZ -0.00958 0.00039 -0.09435 0.01956 -0.00106 87 3S -0.00389 0.03254 0.12089 -0.17241 -0.10095 88 3PX 0.00273 0.00415 0.02111 -0.01074 0.00591 89 3PY -0.00055 -0.00231 -0.02742 -0.02809 -0.01117 90 3PZ -0.00227 0.00541 -0.02663 0.01790 -0.00351 91 4XX 0.00085 -0.00050 -0.01165 0.00358 0.00221 92 4YY -0.00005 -0.00106 0.00676 0.00672 0.00336 93 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 -0.00093 94 4XY 0.00031 0.00114 0.00834 0.00291 0.00202 95 4XZ -0.00024 0.00031 0.00654 0.00769 0.00379 96 4YZ -0.00009 -0.00037 -0.00738 0.00401 0.00078 97 10 H 1S 0.00349 0.01587 0.05609 -0.11164 -0.04904 98 2S 0.00438 0.00904 0.01647 -0.04738 -0.01825 99 11 H 1S -0.00368 0.07762 0.00070 0.01219 -0.01480 100 2S -0.00328 0.01834 -0.00130 0.00153 -0.00673 101 12 H 1S -0.00368 -0.07761 0.00070 -0.01222 0.01478 102 2S -0.00328 -0.01834 -0.00130 -0.00154 0.00672 103 13 C 1S -0.11055 -0.06889 0.01226 0.03331 -0.09305 104 2S 0.21312 0.13378 -0.02382 -0.06873 0.18816 105 2PX 0.01341 -0.02895 -0.01597 -0.00115 0.01619 106 2PY -0.03717 0.06702 0.00485 -0.03405 0.09440 107 2PZ -0.01863 0.03268 -0.00232 0.01851 -0.01663 108 3S 0.18638 0.10958 -0.02841 -0.05867 0.18505 109 3PX 0.00303 -0.00106 -0.00733 -0.00235 0.00800 110 3PY -0.00610 0.01619 -0.00043 -0.01293 0.03921 111 3PZ -0.00681 0.00447 -0.00204 0.00840 -0.01285 112 4XX -0.00239 0.00240 0.00072 -0.00102 0.00229 113 4YY 0.00371 -0.00769 -0.00059 0.00374 -0.01032 114 4ZZ -0.00301 0.00347 0.00014 -0.00023 0.00214 115 4XY 0.00093 -0.00241 -0.00011 -0.00031 0.00186 116 4XZ 0.00305 -0.00336 -0.00019 -0.00216 0.00333 117 4YZ -0.00125 0.00256 0.00009 0.00180 -0.00215 118 14 H 1S 0.07127 0.04460 -0.00442 -0.04058 0.09032 119 2S 0.01671 0.01068 0.00244 -0.01913 0.03185 120 15 H 1S 0.06861 0.04510 -0.01416 -0.02884 0.08871 121 2S 0.01635 0.00859 -0.00340 -0.01107 0.03292 122 16 C 1S -0.11054 0.06889 0.01226 -0.03332 0.09304 123 2S 0.21312 -0.13379 -0.02383 0.06875 -0.18814 124 2PX 0.01340 0.02894 -0.01597 0.00117 -0.01619 125 2PY 0.03718 0.06702 -0.00486 -0.03403 0.09440 126 2PZ -0.01862 -0.03268 -0.00231 -0.01853 0.01663 127 3S 0.18637 -0.10958 -0.02841 0.05869 -0.18504 128 3PX 0.00303 0.00106 -0.00733 0.00236 -0.00800 129 3PY 0.00610 0.01619 0.00043 -0.01292 0.03921 130 3PZ -0.00681 -0.00447 -0.00204 -0.00841 0.01285 131 4XX -0.00239 -0.00240 0.00072 0.00102 -0.00229 132 4YY 0.00371 0.00769 -0.00059 -0.00374 0.01033 133 4ZZ -0.00301 -0.00347 0.00014 0.00023 -0.00214 134 4XY -0.00093 -0.00242 0.00011 -0.00031 0.00186 135 4XZ 0.00305 0.00336 -0.00019 0.00216 -0.00333 136 4YZ 0.00125 0.00256 -0.00009 0.00180 -0.00215 137 17 H 1S 0.07127 -0.04460 -0.00442 0.04059 -0.09031 138 2S 0.01671 -0.01068 0.00244 0.01913 -0.03185 139 18 H 1S 0.06861 -0.04510 -0.01416 0.02886 -0.08871 140 2S 0.01635 -0.00859 -0.00340 0.01107 -0.03292 141 19 O 1S -0.00040 -0.00740 0.06976 0.02372 0.01377 142 2S 0.00086 0.01624 -0.16285 -0.05604 -0.03046 143 2PX -0.01219 -0.01778 -0.10122 0.18312 0.10634 144 2PY 0.00340 0.00707 0.08531 -0.05084 -0.02930 145 2PZ 0.00148 0.00515 0.04051 -0.12334 -0.06136 146 3S 0.00176 0.02375 -0.21439 -0.06881 -0.04991 147 3PX -0.00513 -0.00622 -0.04073 0.08575 0.04685 148 3PY 0.00171 0.00426 0.04646 -0.02028 -0.01401 149 3PZ -0.00045 0.00187 0.01497 -0.06018 -0.02604 150 4XX -0.00036 -0.00108 0.00066 0.00274 0.00226 151 4YY 0.00037 0.00002 0.00964 -0.00355 -0.00124 152 4ZZ -0.00016 -0.00088 -0.00013 0.00463 0.00290 153 4XY -0.00100 -0.00056 -0.00459 0.00759 0.00412 154 4XZ -0.00018 0.00028 -0.00005 -0.00575 -0.00241 155 4YZ 0.00006 0.00012 -0.00057 -0.00443 -0.00204 156 20 O 1S -0.00040 0.00740 0.06977 -0.02370 -0.01377 157 2S 0.00086 -0.01624 -0.16286 0.05601 0.03046 158 2PX -0.01219 0.01776 -0.10118 -0.18313 -0.10634 159 2PY -0.00340 0.00706 -0.08531 -0.05087 -0.02931 160 2PZ 0.00148 -0.00513 0.04047 0.12333 0.06135 161 3S 0.00176 -0.02375 -0.21440 0.06877 0.04991 162 3PX -0.00513 0.00620 -0.04071 -0.08576 -0.04685 163 3PY -0.00171 0.00426 -0.04646 -0.02030 -0.01401 164 3PZ -0.00045 -0.00186 0.01495 0.06018 0.02603 165 4XX -0.00036 0.00108 0.00066 -0.00274 -0.00226 166 4YY 0.00037 -0.00002 0.00964 0.00355 0.00124 167 4ZZ -0.00016 0.00088 -0.00013 -0.00463 -0.00290 168 4XY 0.00100 -0.00056 0.00459 0.00759 0.00412 169 4XZ -0.00018 -0.00028 -0.00005 0.00575 0.00241 170 4YZ -0.00006 0.00011 0.00057 -0.00443 -0.00204 171 21 C 1S -0.00900 -0.00001 -0.12549 -0.00001 0.00000 172 2S 0.01867 0.00002 0.26473 0.00003 0.00001 173 2PX -0.00190 0.00000 -0.08972 -0.00002 -0.00001 174 2PY 0.00000 -0.02033 -0.00002 0.19098 0.10799 175 2PZ -0.00114 0.00000 0.02931 0.00002 0.00001 176 3S 0.01546 0.00002 0.24903 0.00003 0.00001 177 3PX -0.00179 0.00000 -0.03687 -0.00001 0.00000 178 3PY 0.00000 -0.00352 -0.00001 0.05003 0.02921 179 3PZ -0.00125 0.00000 0.00545 0.00000 0.00000 180 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 181 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 182 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 183 4XY 0.00000 -0.00231 0.00000 0.01684 0.00936 184 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 185 4YZ 0.00000 0.00097 0.00000 -0.00346 -0.00232 186 22 H 1S 0.00636 0.00001 0.11737 0.00001 0.00000 187 2S 0.00074 0.00000 0.03372 0.00001 0.00000 188 23 H 1S 0.00563 0.00001 0.11789 0.00002 0.00000 189 2S 0.00069 0.00000 0.03918 0.00001 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05845 -0.01090 0.00234 0.00660 -0.06596 2 2S -0.11866 0.02268 -0.00931 -0.01361 0.13624 3 2PX 0.03663 -0.02237 -0.04197 0.07602 -0.03237 4 2PY -0.13439 0.00829 -0.00189 0.11884 -0.07722 5 2PZ -0.11861 0.05576 0.02877 -0.16566 0.08020 6 3S -0.10307 0.02504 0.00651 -0.02696 0.13748 7 3PX 0.01229 -0.00563 -0.02136 0.02401 -0.01681 8 3PY -0.03056 0.00052 0.00086 0.03599 -0.02319 9 3PZ -0.03833 0.01641 0.00091 -0.05351 0.04403 10 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 13 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00428 14 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 15 4YZ 0.00623 -0.00037 -0.00056 -0.00215 -0.01050 16 2 C 1S -0.10190 0.01259 0.00927 0.00853 0.05985 17 2S 0.20613 -0.02572 -0.01814 -0.01988 -0.12489 18 2PX -0.00489 -0.01667 -0.03678 0.02441 0.01421 19 2PY -0.07417 -0.02935 -0.01533 0.20213 0.11460 20 2PZ -0.00523 -0.01583 -0.02812 0.00686 0.07699 21 3S 0.19023 -0.02821 -0.02649 -0.02166 -0.13288 22 3PX -0.00390 -0.01203 -0.01482 0.00523 0.00405 23 3PY -0.03168 -0.01517 -0.01010 0.08185 0.04979 24 3PZ -0.01129 -0.00518 -0.00890 -0.00106 0.04248 25 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 26 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 27 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 28 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 29 4XZ 0.00022 0.00117 0.00056 0.00175 -0.00372 30 4YZ -0.00058 -0.00018 -0.00157 0.00197 0.00131 31 3 C 1S -0.10191 0.01259 0.00927 0.00853 -0.05985 32 2S 0.20613 -0.02571 -0.01813 -0.01988 0.12489 33 2PX -0.00490 -0.01669 -0.03679 0.02443 -0.01423 34 2PY 0.07417 0.02937 0.01533 -0.20213 0.11460 35 2PZ -0.00522 -0.01584 -0.02813 0.00683 -0.07698 36 3S 0.19023 -0.02821 -0.02650 -0.02166 0.13288 37 3PX -0.00391 -0.01203 -0.01483 0.00524 -0.00405 38 3PY 0.03168 0.01518 0.01010 -0.08185 0.04979 39 3PZ -0.01128 -0.00518 -0.00890 -0.00107 -0.04248 40 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 41 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 42 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 43 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 44 4XZ 0.00022 0.00117 0.00057 0.00175 0.00372 45 4YZ 0.00058 0.00018 0.00157 -0.00197 0.00131 46 4 C 1S 0.05845 -0.01090 0.00235 0.00660 0.06596 47 2S -0.11866 0.02267 -0.00933 -0.01362 -0.13624 48 2PX 0.03661 -0.02237 -0.04197 0.07604 0.03238 49 2PY 0.13440 -0.00830 0.00188 -0.11882 -0.07721 50 2PZ -0.11860 0.05576 0.02877 -0.16567 -0.08021 51 3S -0.10308 0.02504 0.00651 -0.02697 -0.13748 52 3PX 0.01229 -0.00563 -0.02136 0.02401 0.01681 53 3PY 0.03056 -0.00052 -0.00087 -0.03598 -0.02319 54 3PZ -0.03833 0.01641 0.00091 -0.05351 -0.04403 55 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 56 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 57 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 58 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 59 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 60 4YZ -0.00623 0.00036 0.00056 0.00215 -0.01050 61 5 H 1S -0.06479 0.03302 0.01755 -0.11824 0.12807 62 2S -0.02650 0.02056 0.01784 -0.07923 0.07733 63 6 H 1S -0.06479 0.03301 0.01754 -0.11824 -0.12807 64 2S -0.02650 0.02056 0.01784 -0.07923 -0.07733 65 7 C 1S 0.00880 -0.00677 -0.00869 -0.00118 0.00727 66 2S -0.01983 0.01227 0.01790 0.00210 -0.01257 67 2PX 0.02565 0.05775 0.10462 0.03583 -0.06159 68 2PY -0.04660 -0.21741 0.01420 -0.03979 0.01432 69 2PZ 0.00647 -0.13485 0.04024 -0.00952 0.05799 70 3S -0.00690 0.03720 0.02141 0.00964 -0.02718 71 3PX 0.00770 0.01421 0.04871 0.01171 -0.01897 72 3PY -0.01444 -0.06584 0.00112 -0.01151 0.00622 73 3PZ 0.00647 -0.04205 0.02314 -0.00170 0.00902 74 4XX 0.00114 -0.00186 -0.01051 -0.00124 0.00206 75 4YY -0.00083 0.00060 0.00177 -0.00001 -0.00143 76 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 77 4XY 0.00099 0.00713 0.00139 0.00408 0.00666 78 4XZ 0.00105 0.00106 -0.00002 0.00121 -0.00358 79 4YZ -0.00077 -0.00165 0.00161 0.00003 -0.00633 80 8 H 1S 0.00735 0.12868 0.00788 0.01869 -0.05129 81 2S 0.00510 0.08380 0.00862 0.00894 -0.04020 82 9 C 1S 0.00882 -0.00678 -0.00869 -0.00119 -0.00727 83 2S -0.01988 0.01227 0.01791 0.00210 0.01256 84 2PX 0.02566 0.05775 0.10462 0.03582 0.06158 85 2PY 0.04656 0.21743 -0.01420 0.03979 0.01433 86 2PZ 0.00649 -0.13482 0.04024 -0.00951 -0.05796 87 3S -0.00695 0.03719 0.02143 0.00965 0.02717 88 3PX 0.00770 0.01421 0.04871 0.01171 0.01897 89 3PY 0.01443 0.06585 -0.00112 0.01151 0.00623 90 3PZ 0.00648 -0.04205 0.02314 -0.00170 -0.00901 91 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00206 92 4YY -0.00083 0.00059 0.00177 -0.00001 0.00143 93 4ZZ 0.00139 0.00466 0.00661 0.00176 0.00026 94 4XY -0.00099 -0.00714 -0.00139 -0.00409 0.00666 95 4XZ 0.00105 0.00106 -0.00002 0.00121 0.00358 96 4YZ 0.00077 0.00165 -0.00161 -0.00003 -0.00633 97 10 H 1S 0.00732 0.12868 0.00788 0.01868 0.05127 98 2S 0.00509 0.08379 0.00862 0.00894 0.04019 99 11 H 1S 0.11594 0.00614 0.00306 -0.11394 0.12717 100 2S 0.05033 0.00713 0.00334 -0.06907 0.07882 101 12 H 1S 0.11594 0.00613 0.00306 -0.11394 -0.12718 102 2S 0.05033 0.00713 0.00333 -0.06907 -0.07882 103 13 C 1S 0.04070 -0.00054 -0.00047 0.00253 0.04567 104 2S -0.08231 0.00015 0.00105 -0.00468 -0.09251 105 2PX -0.08042 -0.00161 -0.02413 -0.06515 -0.09591 106 2PY 0.07814 0.00868 0.00005 -0.09213 -0.03430 107 2PZ 0.07205 -0.04597 -0.05558 0.09589 0.05652 108 3S -0.08200 0.00457 0.00441 -0.01097 -0.12495 109 3PX -0.02709 -0.00453 -0.01237 -0.02438 -0.04122 110 3PY 0.02369 0.00287 0.00031 -0.03840 -0.01622 111 3PZ 0.02414 -0.01339 -0.02143 0.03972 0.02435 112 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00161 113 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 114 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 115 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00844 116 4XZ -0.00679 0.00193 0.00111 -0.00537 -0.00582 117 4YZ 0.00369 -0.00018 -0.00057 -0.00210 0.00562 118 14 H 1S -0.04273 0.02717 0.03106 -0.06039 -0.06686 119 2S -0.02046 0.02295 0.02213 -0.03980 -0.03628 120 15 H 1S -0.04628 -0.00435 -0.01780 -0.03887 -0.08955 121 2S -0.02120 -0.00131 -0.01086 -0.02752 -0.05311 122 16 C 1S 0.04070 -0.00055 -0.00047 0.00253 -0.04567 123 2S -0.08231 0.00017 0.00106 -0.00467 0.09251 124 2PX -0.08041 -0.00160 -0.02412 -0.06516 0.09591 125 2PY -0.07816 -0.00869 -0.00005 0.09211 -0.03428 126 2PZ 0.07204 -0.04597 -0.05558 0.09590 -0.05653 127 3S -0.08200 0.00458 0.00442 -0.01096 0.12495 128 3PX -0.02709 -0.00453 -0.01236 -0.02439 0.04123 129 3PY -0.02369 -0.00287 -0.00031 0.03840 -0.01621 130 3PZ 0.02413 -0.01340 -0.02143 0.03973 -0.02436 131 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00162 132 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 133 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 134 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 135 4XZ -0.00679 0.00193 0.00111 -0.00538 0.00582 136 4YZ -0.00369 0.00018 0.00057 0.00210 0.00562 137 17 H 1S -0.04273 0.02717 0.03106 -0.06039 0.06686 138 2S -0.02045 0.02295 0.02213 -0.03980 0.03628 139 18 H 1S -0.04629 -0.00434 -0.01779 -0.03887 0.08955 140 2S -0.02120 -0.00130 -0.01086 -0.02752 0.05311 141 19 O 1S -0.00714 -0.03099 -0.01201 -0.01354 -0.00506 142 2S 0.01759 0.07135 0.02256 0.03027 0.01042 143 2PX -0.00049 -0.02473 0.07653 0.00500 0.09817 144 2PY -0.02709 -0.20564 -0.02753 -0.06724 -0.01473 145 2PZ 0.01269 -0.03922 0.21118 0.02037 -0.04800 146 3S 0.01960 0.10268 0.05790 0.05108 0.02821 147 3PX -0.00317 -0.02181 0.04777 -0.00033 0.05227 148 3PY -0.01600 -0.12146 -0.01153 -0.03847 -0.00480 149 3PZ 0.00770 -0.01900 0.11917 0.01123 -0.02385 150 4XX 0.00185 0.00787 0.00095 0.00238 -0.00099 151 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 152 4ZZ 0.00042 0.00773 -0.00410 0.00093 -0.00028 153 4XY -0.00171 -0.00926 0.00574 -0.00109 0.00433 154 4XZ -0.00006 -0.00312 -0.00350 -0.00141 -0.00055 155 4YZ 0.00200 0.00441 0.01510 0.00349 -0.00187 156 20 O 1S -0.00714 -0.03099 -0.01201 -0.01354 0.00506 157 2S 0.01760 0.07135 0.02255 0.03027 -0.01043 158 2PX -0.00055 -0.02471 0.07651 0.00501 -0.09815 159 2PY 0.02707 0.20563 0.02750 0.06723 -0.01475 160 2PZ 0.01273 -0.03919 0.21117 0.02036 0.04798 161 3S 0.01962 0.10269 0.05788 0.05108 -0.02824 162 3PX -0.00320 -0.02180 0.04776 -0.00032 -0.05226 163 3PY 0.01600 0.12145 0.01151 0.03847 -0.00481 164 3PZ 0.00772 -0.01899 0.11916 0.01123 0.02383 165 4XX 0.00184 0.00787 0.00095 0.00238 0.00100 166 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 167 4ZZ 0.00041 0.00773 -0.00411 0.00093 0.00028 168 4XY 0.00171 0.00926 -0.00574 0.00109 0.00433 169 4XZ -0.00005 -0.00311 -0.00350 -0.00141 0.00056 170 4YZ -0.00200 -0.00442 -0.01510 -0.00349 -0.00187 171 21 C 1S -0.00169 -0.00800 0.00616 0.00293 0.00000 172 2S 0.00472 0.01626 -0.01169 -0.00568 0.00001 173 2PX -0.01516 -0.20376 0.11763 -0.04154 -0.00001 174 2PY 0.00003 -0.00001 -0.00001 -0.00001 0.09021 175 2PZ 0.01694 0.04305 0.34135 0.05981 0.00000 176 3S 0.00453 0.03589 -0.02016 -0.00546 0.00001 177 3PX -0.00585 -0.06428 0.04600 -0.01731 -0.00001 178 3PY 0.00001 0.00000 -0.00001 -0.00001 0.03622 179 3PZ 0.00686 0.01506 0.14604 0.02872 0.00000 180 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 181 4YY 0.00064 -0.00082 0.00162 0.00071 0.00000 182 4ZZ 0.00033 0.00858 0.00265 0.00255 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 184 4XZ 0.00154 0.01017 -0.00345 0.00243 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00103 186 22 H 1S 0.00258 0.07564 -0.15172 -0.00259 0.00001 187 2S 0.00192 0.05463 -0.09214 0.00221 0.00001 188 23 H 1S 0.00991 0.05254 0.14690 0.03193 0.00000 189 2S 0.00325 0.03539 0.09047 0.01695 0.00000 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S 0.00263 0.02760 -0.00239 -0.00474 -0.00868 2 2S -0.00831 -0.05880 0.00484 0.00976 0.02299 3 2PX 0.02553 0.02540 0.03926 0.00435 0.08808 4 2PY -0.06127 0.03369 -0.00963 -0.19370 0.01385 5 2PZ -0.00836 -0.04836 0.01798 -0.17669 -0.17987 6 3S -0.00202 -0.06823 0.00679 0.01262 0.02900 7 3PX 0.01168 0.00264 0.02087 -0.00357 0.02637 8 3PY -0.01739 0.01953 -0.00209 -0.07021 0.03522 9 3PZ -0.00441 -0.01266 0.00707 -0.06670 -0.03024 10 4XX 0.00169 0.00125 0.00048 -0.00201 -0.00013 11 4YY -0.00107 0.00304 0.00031 -0.00312 -0.00826 12 4ZZ -0.00047 -0.00162 -0.00092 0.00348 0.00319 13 4XY 0.00028 -0.00283 0.00068 -0.00043 -0.00635 14 4XZ -0.00142 0.00227 -0.00273 0.00258 -0.00098 15 4YZ 0.00131 0.00534 0.00071 0.00129 0.01036 16 2 C 1S 0.00339 -0.02705 -0.00008 0.00108 -0.02666 17 2S -0.00575 0.05463 0.00166 -0.00168 0.06291 18 2PX 0.02756 0.02380 0.05385 -0.14843 0.07350 19 2PY -0.02372 -0.03899 -0.01059 0.03114 0.26786 20 2PZ 0.07848 -0.01321 0.02384 0.23028 0.06605 21 3S -0.01476 0.07822 -0.00697 -0.01373 0.08740 22 3PX 0.01388 0.00671 0.02309 -0.05358 0.02930 23 3PY -0.01521 -0.00840 -0.01334 0.00546 0.07494 24 3PZ 0.03216 0.00701 0.01205 0.07457 0.03259 25 4XX 0.00549 -0.00123 0.00108 -0.00397 0.00213 26 4YY -0.00120 0.00413 -0.00074 -0.00235 -0.01220 27 4ZZ -0.00333 -0.00633 -0.00121 0.00492 0.00201 28 4XY 0.00146 0.00120 0.00204 -0.00381 0.00061 29 4XZ 0.00088 -0.00059 0.00109 0.00210 -0.00072 30 4YZ 0.00202 0.00009 0.00107 0.00380 0.00285 31 3 C 1S 0.00338 0.02705 -0.00008 0.00108 0.02666 32 2S -0.00573 -0.05463 0.00165 -0.00168 -0.06291 33 2PX 0.02756 -0.02378 0.05384 -0.14843 -0.07354 34 2PY 0.02374 -0.03899 0.01061 -0.03117 0.26785 35 2PZ 0.07848 0.01321 0.02384 0.23027 -0.06603 36 3S -0.01473 -0.07822 -0.00699 -0.01373 -0.08740 37 3PX 0.01388 -0.00671 0.02309 -0.05359 -0.02931 38 3PY 0.01521 -0.00840 0.01335 -0.00548 0.07494 39 3PZ 0.03217 -0.00701 0.01204 0.07457 -0.03259 40 4XX 0.00549 0.00123 0.00108 -0.00397 -0.00213 41 4YY -0.00119 -0.00413 -0.00074 -0.00235 0.01220 42 4ZZ -0.00333 0.00633 -0.00121 0.00492 -0.00201 43 4XY -0.00146 0.00120 -0.00204 0.00381 0.00061 44 4XZ 0.00088 0.00060 0.00109 0.00210 0.00072 45 4YZ -0.00202 0.00008 -0.00107 -0.00380 0.00285 46 4 C 1S 0.00264 -0.02760 -0.00240 -0.00474 0.00868 47 2S -0.00834 0.05880 0.00485 0.00977 -0.02298 48 2PX 0.02553 -0.02540 0.03925 0.00432 -0.08807 49 2PY 0.06126 0.03367 0.00965 0.19371 0.01382 50 2PZ -0.00837 0.04836 0.01800 -0.17666 0.17987 51 3S -0.00205 0.06823 0.00680 0.01263 -0.02899 52 3PX 0.01168 -0.00264 0.02087 -0.00358 -0.02637 53 3PY 0.01739 0.01953 0.00209 0.07022 0.03522 54 3PZ -0.00441 0.01266 0.00707 -0.06670 0.03024 55 4XX 0.00169 -0.00125 0.00048 -0.00201 0.00013 56 4YY -0.00107 -0.00304 0.00031 -0.00312 0.00826 57 4ZZ -0.00047 0.00162 -0.00092 0.00348 -0.00319 58 4XY -0.00028 -0.00283 -0.00068 0.00043 -0.00635 59 4XZ -0.00142 -0.00227 -0.00274 0.00258 0.00098 60 4YZ -0.00131 0.00533 -0.00071 -0.00129 0.01036 61 5 H 1S 0.00457 -0.06595 0.00440 -0.02100 -0.10617 62 2S 0.00668 -0.04509 0.00460 -0.02019 -0.10361 63 6 H 1S 0.00455 0.06595 0.00442 -0.02099 0.10617 64 2S 0.00666 0.04509 0.00462 -0.02018 0.10360 65 7 C 1S -0.01976 0.03907 0.00120 0.00036 -0.01173 66 2S 0.04490 -0.07671 -0.00594 -0.00409 0.01812 67 2PX -0.06118 -0.11937 0.07445 0.03507 -0.00409 68 2PY -0.00031 0.06444 0.00055 0.01627 -0.00910 69 2PZ 0.05036 0.19273 -0.20305 -0.02439 -0.02227 70 3S 0.05323 -0.13101 -0.00424 0.00472 0.08513 71 3PX -0.02733 -0.03241 0.01624 0.01109 -0.00799 72 3PY -0.00925 -0.00143 0.00219 0.00684 0.02886 73 3PZ 0.01710 0.05475 -0.07787 -0.00588 -0.00030 74 4XX -0.00564 0.00750 -0.00365 -0.00229 0.00063 75 4YY 0.00143 -0.00156 0.00209 0.00056 -0.00204 76 4ZZ -0.00053 -0.00159 0.00341 0.00105 -0.00098 77 4XY 0.00290 0.01268 -0.00594 0.00017 0.00031 78 4XZ -0.00216 -0.00508 0.00267 0.00240 -0.00031 79 4YZ -0.00247 -0.02117 0.00407 0.00022 0.00355 80 8 H 1S -0.01760 -0.17742 0.09696 0.00888 0.02031 81 2S -0.02824 -0.13972 0.07201 0.00582 0.01265 82 9 C 1S -0.01974 -0.03907 0.00119 0.00036 0.01173 83 2S 0.04488 0.07673 -0.00591 -0.00409 -0.01813 84 2PX -0.06124 0.11930 0.07450 0.03509 0.00407 85 2PY 0.00028 0.06447 -0.00050 -0.01626 -0.00906 86 2PZ 0.05044 -0.19264 -0.20313 -0.02441 0.02228 87 3S 0.05319 0.13103 -0.00421 0.00473 -0.08514 88 3PX -0.02735 0.03239 0.01625 0.01110 0.00798 89 3PY 0.00924 -0.00142 -0.00218 -0.00685 0.02887 90 3PZ 0.01713 -0.05472 -0.07790 -0.00589 0.00030 91 4XX -0.00564 -0.00750 -0.00365 -0.00229 -0.00063 92 4YY 0.00143 0.00156 0.00209 0.00056 0.00203 93 4ZZ -0.00053 0.00159 0.00341 0.00105 0.00098 94 4XY -0.00290 0.01267 0.00595 -0.00017 0.00031 95 4XZ -0.00216 0.00508 0.00268 0.00240 0.00030 96 4YZ 0.00248 -0.02116 -0.00408 -0.00022 0.00355 97 10 H 1S -0.01767 0.17738 0.09703 0.00890 -0.02030 98 2S -0.02829 0.13968 0.07207 0.00584 -0.01264 99 11 H 1S 0.00527 -0.04744 0.00170 -0.01723 0.14877 100 2S 0.00399 -0.03229 -0.00269 -0.01648 0.15129 101 12 H 1S 0.00525 0.04743 0.00170 -0.01723 -0.14877 102 2S 0.00397 0.03229 -0.00269 -0.01648 -0.15130 103 13 C 1S -0.00078 -0.00722 0.00408 0.00367 0.00875 104 2S 0.00132 0.01265 -0.00954 -0.00881 -0.01490 105 2PX 0.20971 0.00654 0.09190 0.11208 0.02583 106 2PY -0.00035 0.00189 0.02190 -0.13295 0.01533 107 2PZ 0.13920 -0.05266 0.10836 -0.16393 -0.14477 108 3S 0.00479 0.02627 -0.00949 -0.02054 -0.06317 109 3PX 0.09157 -0.00716 0.03530 0.04793 0.00820 110 3PY 0.00055 -0.00938 0.00667 -0.06656 0.03970 111 3PZ 0.06147 -0.01886 0.05195 -0.07196 -0.06738 112 4XX 0.00866 -0.00046 0.00514 -0.00223 -0.00291 113 4YY 0.00004 -0.00202 -0.00104 0.00154 0.00510 114 4ZZ -0.00720 0.00099 -0.00403 0.00299 -0.00019 115 4XY 0.00157 0.00105 0.00049 0.00198 -0.00143 116 4XZ 0.00239 0.00244 0.00065 0.00408 0.00623 117 4YZ 0.00201 -0.00437 0.00163 -0.00189 -0.00696 118 14 H 1S -0.09804 0.04060 -0.06513 0.05052 0.07714 119 2S -0.07763 0.03792 -0.04255 0.04871 0.06554 120 15 H 1S 0.13167 0.00337 0.06572 0.00962 -0.01169 121 2S 0.09847 0.00533 0.05390 0.01197 -0.00672 122 16 C 1S -0.00079 0.00722 0.00408 0.00367 -0.00875 123 2S 0.00132 -0.01265 -0.00954 -0.00881 0.01490 124 2PX 0.20970 -0.00650 0.09192 0.11207 -0.02584 125 2PY 0.00037 0.00189 -0.02190 0.13298 0.01531 126 2PZ 0.13919 0.05270 0.10838 -0.16391 0.14476 127 3S 0.00480 -0.02627 -0.00948 -0.02053 0.06317 128 3PX 0.09156 0.00718 0.03531 0.04793 -0.00821 129 3PY -0.00054 -0.00938 -0.00667 0.06657 0.03969 130 3PZ 0.06147 0.01887 0.05196 -0.07195 0.06738 131 4XX 0.00866 0.00046 0.00514 -0.00223 0.00290 132 4YY 0.00004 0.00202 -0.00104 0.00154 -0.00510 133 4ZZ -0.00720 -0.00100 -0.00403 0.00299 0.00019 134 4XY -0.00157 0.00105 -0.00049 -0.00198 -0.00143 135 4XZ 0.00239 -0.00244 0.00065 0.00408 -0.00623 136 4YZ -0.00201 -0.00437 -0.00163 0.00189 -0.00696 137 17 H 1S -0.09803 -0.04063 -0.06514 0.05051 -0.07713 138 2S -0.07761 -0.03794 -0.04257 0.04870 -0.06553 139 18 H 1S 0.13166 -0.00335 0.06574 0.00962 0.01168 140 2S 0.09847 -0.00531 0.05391 0.01197 0.00672 141 19 O 1S 0.01028 -0.01716 -0.01853 -0.00592 0.00590 142 2S -0.02379 0.03779 0.04255 0.01226 -0.00927 143 2PX 0.12914 0.22477 -0.19744 -0.04914 -0.02977 144 2PY -0.05488 -0.03585 0.03812 -0.01563 0.03588 145 2PZ -0.02743 -0.06194 0.09754 0.02820 -0.03722 146 3S -0.04574 0.08333 0.07702 0.02610 -0.03741 147 3PX 0.06852 0.11874 -0.10828 -0.02768 -0.02346 148 3PY -0.02778 -0.01194 0.01583 -0.01338 0.01959 149 3PZ -0.00903 -0.02663 0.05157 0.01716 -0.02471 150 4XX 0.00431 -0.00124 -0.00751 -0.00016 0.00020 151 4YY -0.00404 -0.00197 0.00336 -0.00144 0.00256 152 4ZZ 0.00297 -0.00339 -0.00022 -0.00108 0.00230 153 4XY 0.00539 0.00937 -0.00787 -0.00224 -0.00096 154 4XZ -0.00456 -0.00008 0.00245 0.00178 -0.00047 155 4YZ 0.00087 -0.00241 0.00407 0.00080 -0.00167 156 20 O 1S 0.01027 0.01717 -0.01852 -0.00591 -0.00589 157 2S -0.02378 -0.03781 0.04254 0.01226 0.00924 158 2PX 0.12924 -0.22464 -0.19754 -0.04916 0.02980 159 2PY 0.05489 -0.03581 -0.03814 0.01562 0.03582 160 2PZ -0.02747 0.06187 0.09755 0.02821 0.03721 161 3S -0.04572 -0.08337 0.07699 0.02609 0.03736 162 3PX 0.06858 -0.11867 -0.10834 -0.02770 0.02348 163 3PY 0.02778 -0.01192 -0.01584 0.01338 0.01956 164 3PZ -0.00904 0.02660 0.05158 0.01717 0.02471 165 4XX 0.00430 0.00124 -0.00751 -0.00016 -0.00020 166 4YY -0.00404 0.00197 0.00337 -0.00144 -0.00256 167 4ZZ 0.00297 0.00340 -0.00022 -0.00108 -0.00230 168 4XY -0.00539 0.00936 0.00787 0.00225 -0.00096 169 4XZ -0.00456 0.00007 0.00245 0.00178 0.00047 170 4YZ -0.00087 -0.00241 -0.00407 -0.00080 -0.00167 171 21 C 1S -0.01424 -0.00001 0.02213 0.00482 0.00000 172 2S 0.02957 0.00002 -0.04355 -0.01006 0.00001 173 2PX -0.14654 -0.00009 0.26766 0.01857 0.00001 174 2PY -0.00005 0.19256 0.00004 0.00001 -0.03018 175 2PZ 0.16279 0.00006 -0.02319 -0.04745 0.00000 176 3S 0.03604 0.00002 -0.06235 -0.01052 0.00001 177 3PX -0.05679 -0.00003 0.09988 0.00634 0.00001 178 3PY -0.00003 0.08481 0.00002 0.00001 -0.00597 179 3PZ 0.06678 0.00002 -0.00882 -0.01646 0.00000 180 4XX 0.00216 0.00000 -0.01172 -0.00167 0.00000 181 4YY -0.01759 -0.00001 0.02779 0.00656 0.00000 182 4ZZ 0.01538 0.00001 -0.01590 -0.00455 0.00000 183 4XY 0.00000 0.00857 0.00000 0.00000 -0.00155 184 4XZ 0.00031 0.00000 -0.00579 0.00232 0.00000 185 4YZ 0.00000 -0.00422 0.00000 0.00000 0.00341 186 22 H 1S 0.03426 0.00003 -0.14782 0.00072 0.00000 187 2S 0.02398 0.00002 -0.10848 0.00332 0.00000 188 23 H 1S 0.12955 0.00005 -0.08181 -0.03915 0.00001 189 2S 0.09072 0.00004 -0.05729 -0.03256 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 1 1 C 1S -0.01886 0.00414 0.00775 -0.00531 -0.00793 2 2S 0.04386 -0.00811 -0.00949 0.01312 0.01959 3 2PX 0.07041 0.00822 0.01642 -0.01404 0.12818 4 2PY 0.18933 -0.11938 -0.00620 -0.00274 -0.08251 5 2PZ -0.12419 0.03039 0.05109 -0.00119 0.01027 6 3S 0.06862 -0.01613 -0.08490 0.02831 0.00541 7 3PX 0.02685 0.01341 0.00882 0.00311 0.07369 8 3PY 0.05034 -0.03669 -0.02488 -0.00254 -0.02835 9 3PZ -0.04607 0.01361 0.05041 -0.00500 0.01503 10 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 11 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 12 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 13 4XY -0.00132 0.00130 -0.00157 0.00125 0.00261 14 4XZ 0.00520 -0.00401 -0.00151 0.00003 -0.00541 15 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 16 2 C 1S 0.00040 -0.00306 0.00570 -0.00694 -0.00639 17 2S -0.00152 0.00761 -0.01715 0.01698 0.01793 18 2PX -0.01288 0.01469 0.06015 -0.02591 0.10672 19 2PY -0.02941 0.03148 -0.12611 0.03708 0.02176 20 2PZ 0.03666 0.02875 0.04277 -0.03900 0.07082 21 3S -0.00560 0.00985 0.02464 0.02034 0.00485 22 3PX 0.01383 0.00445 0.05209 -0.01220 0.05845 23 3PY -0.01081 -0.00059 -0.01706 0.00498 0.00418 24 3PZ -0.01707 0.01245 0.03424 -0.03623 0.05151 25 4XX -0.00089 -0.00260 0.00103 -0.00418 -0.00645 26 4YY 0.00270 -0.00227 0.00597 -0.00112 -0.00453 27 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 28 4XY -0.00422 0.00450 0.00171 -0.00076 0.00246 29 4XZ 0.00120 0.00003 0.00078 -0.00185 -0.00081 30 4YZ 0.01047 -0.00385 0.00075 -0.00121 0.00122 31 3 C 1S 0.00040 -0.00306 -0.00569 0.00694 -0.00639 32 2S -0.00151 0.00762 0.01715 -0.01698 0.01795 33 2PX -0.01288 0.01472 -0.06017 0.02592 0.10672 34 2PY 0.02939 -0.03152 -0.12611 0.03708 -0.02178 35 2PZ 0.03667 0.02876 -0.04280 0.03902 0.07079 36 3S -0.00559 0.00986 -0.02465 -0.02036 0.00486 37 3PX 0.01383 0.00446 -0.05211 0.01221 0.05844 38 3PY 0.01081 0.00059 -0.01707 0.00498 -0.00418 39 3PZ -0.01706 0.01245 -0.03426 0.03625 0.05149 40 4XX -0.00089 -0.00260 -0.00103 0.00418 -0.00645 41 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 42 4ZZ -0.00052 0.00268 0.00612 -0.00420 0.00654 43 4XY 0.00422 -0.00450 0.00171 -0.00076 -0.00246 44 4XZ 0.00120 0.00003 -0.00078 0.00185 -0.00081 45 4YZ -0.01047 0.00385 0.00075 -0.00121 -0.00122 46 4 C 1S -0.01886 0.00413 -0.00775 0.00531 -0.00793 47 2S 0.04386 -0.00811 0.00949 -0.01311 0.01959 48 2PX 0.07045 0.00822 -0.01646 0.01407 0.12817 49 2PY -0.18931 0.11938 -0.00624 -0.00273 0.08253 50 2PZ -0.12423 0.03037 -0.05110 0.00119 0.01027 51 3S 0.06862 -0.01611 0.08489 -0.02831 0.00544 52 3PX 0.02686 0.01341 -0.00884 -0.00309 0.07368 53 3PY -0.05033 0.03668 -0.02489 -0.00254 0.02835 54 3PZ -0.04608 0.01360 -0.05041 0.00500 0.01502 55 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 56 4YY 0.00574 -0.00241 -0.00511 0.00114 -0.00060 57 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 58 4XY 0.00132 -0.00129 -0.00157 0.00125 -0.00261 59 4XZ 0.00520 -0.00401 0.00151 -0.00003 -0.00541 60 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 61 5 H 1S -0.12058 0.04952 0.01526 0.01175 0.01043 62 2S -0.11931 0.04875 0.00095 0.00445 0.01304 63 6 H 1S -0.12059 0.04950 -0.01526 -0.01176 0.01044 64 2S -0.11932 0.04874 -0.00095 -0.00445 0.01305 65 7 C 1S 0.00535 0.01143 -0.01224 -0.01540 -0.00448 66 2S -0.01188 -0.02437 0.02568 0.03479 0.01598 67 2PX -0.06321 -0.11949 -0.09582 -0.08546 -0.14539 68 2PY -0.11729 -0.23046 -0.00452 0.02356 0.18100 69 2PZ -0.02585 -0.04968 -0.04149 0.07334 -0.07954 70 3S -0.02482 -0.04559 0.05276 0.07154 0.00434 71 3PX -0.03415 -0.05476 -0.06072 -0.00089 -0.08095 72 3PY -0.02755 -0.05933 0.01999 0.06543 0.05891 73 3PZ -0.00510 -0.02494 -0.02719 0.00322 -0.06469 74 4XX 0.00330 0.00954 0.00703 0.01075 0.00084 75 4YY -0.00438 -0.00880 -0.00348 -0.01020 0.00549 76 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01067 77 4XY -0.00344 -0.00532 0.00403 -0.00057 0.00014 78 4XZ -0.00492 -0.00892 -0.00345 -0.00606 0.00358 79 4YZ 0.00192 0.00362 0.00541 -0.00106 -0.00792 80 8 H 1S 0.04804 0.08530 0.01208 -0.03997 -0.06525 81 2S 0.05594 0.08497 0.00478 -0.03843 -0.07197 82 9 C 1S 0.00535 0.01143 0.01224 0.01539 -0.00448 83 2S -0.01188 -0.02437 -0.02568 -0.03478 0.01598 84 2PX -0.06322 -0.11948 0.09587 0.08543 -0.14540 85 2PY 0.11729 0.23047 -0.00447 0.02349 -0.18100 86 2PZ -0.02584 -0.04966 0.04152 -0.07336 -0.07952 87 3S -0.02483 -0.04559 -0.05276 -0.07153 0.00433 88 3PX -0.03416 -0.05476 0.06075 0.00087 -0.08093 89 3PY 0.02755 0.05934 0.02000 0.06541 -0.05892 90 3PZ -0.00509 -0.02493 0.02721 -0.00323 -0.06469 91 4XX 0.00330 0.00954 -0.00703 -0.01075 0.00084 92 4YY -0.00438 -0.00880 0.00348 0.01020 0.00548 93 4ZZ 0.00385 0.00627 0.00549 0.00160 -0.01066 94 4XY 0.00344 0.00532 0.00403 -0.00058 -0.00014 95 4XZ -0.00492 -0.00892 0.00345 0.00606 0.00358 96 4YZ -0.00192 -0.00362 0.00541 -0.00105 0.00793 97 10 H 1S 0.04804 0.08530 -0.01206 0.03995 -0.06526 98 2S 0.05594 0.08498 -0.00477 0.03840 -0.07198 99 11 H 1S 0.02108 -0.01893 -0.07140 0.01553 -0.02344 100 2S 0.02026 -0.02650 -0.07457 0.03198 -0.02579 101 12 H 1S 0.02109 -0.01890 0.07141 -0.01553 -0.02342 102 2S 0.02027 -0.02647 0.07458 -0.03198 -0.02577 103 13 C 1S 0.01875 -0.01128 -0.00689 0.00206 -0.00178 104 2S -0.04059 0.02636 0.00956 -0.00664 0.00152 105 2PX 0.08384 -0.07652 -0.16730 0.14291 -0.08437 106 2PY 0.19848 -0.13945 -0.00468 -0.00122 0.06107 107 2PZ -0.12410 0.02476 -0.11381 0.10275 -0.05865 108 3S -0.07966 0.03239 0.06563 -0.00140 0.01410 109 3PX 0.05122 -0.03445 -0.08257 0.05870 -0.04114 110 3PY 0.08016 -0.06423 -0.02463 0.00648 0.03076 111 3PZ -0.05446 0.01566 -0.03583 0.05105 -0.02360 112 4XX 0.00294 -0.00628 -0.00587 0.00631 -0.00833 113 4YY -0.00641 0.00440 -0.00262 0.00034 -0.00195 114 4ZZ 0.00881 -0.00108 0.00715 -0.00654 0.00993 115 4XY -0.00006 -0.00016 -0.00960 0.00887 -0.00011 116 4XZ 0.00390 -0.00251 -0.00326 0.00188 -0.00152 117 4YZ -0.00093 -0.00023 -0.00929 0.00754 -0.00010 118 14 H 1S 0.09374 -0.02346 0.10135 -0.08846 0.06539 119 2S 0.09645 -0.01927 0.09994 -0.08320 0.06322 120 15 H 1S 0.05304 -0.06151 -0.11858 0.10637 -0.05202 121 2S 0.04641 -0.06012 -0.11148 0.10349 -0.05399 122 16 C 1S 0.01875 -0.01128 0.00689 -0.00206 -0.00178 123 2S -0.04059 0.02636 -0.00956 0.00664 0.00151 124 2PX 0.08386 -0.07654 0.16734 -0.14293 -0.08425 125 2PY -0.19846 0.13944 -0.00466 -0.00123 -0.06108 126 2PZ -0.12414 0.02475 0.11383 -0.10277 -0.05860 127 3S -0.07967 0.03238 -0.06563 0.00141 0.01408 128 3PX 0.05123 -0.03446 0.08259 -0.05871 -0.04108 129 3PY -0.08015 0.06422 -0.02462 0.00647 -0.03077 130 3PZ -0.05448 0.01565 0.03583 -0.05105 -0.02358 131 4XX 0.00294 -0.00628 0.00588 -0.00631 -0.00833 132 4YY -0.00641 0.00441 0.00262 -0.00033 -0.00195 133 4ZZ 0.00881 -0.00108 -0.00715 0.00654 0.00992 134 4XY 0.00007 0.00016 -0.00960 0.00887 0.00010 135 4XZ 0.00390 -0.00251 0.00326 -0.00188 -0.00152 136 4YZ 0.00093 0.00023 -0.00929 0.00753 0.00009 137 17 H 1S 0.09376 -0.02345 -0.10137 0.08847 0.06534 138 2S 0.09646 -0.01926 -0.09996 0.08321 0.06317 139 18 H 1S 0.05303 -0.06151 0.11861 -0.10639 -0.05194 140 2S 0.04640 -0.06012 0.11150 -0.10351 -0.05392 141 19 O 1S 0.02073 0.03799 0.01957 0.03006 -0.01776 142 2S -0.04033 -0.07513 -0.03670 -0.06081 0.03510 143 2PX 0.05049 0.09537 -0.08879 0.02275 -0.07143 144 2PY 0.10219 0.19218 0.14286 0.33772 -0.12043 145 2PZ -0.04934 -0.11010 -0.22319 -0.13251 -0.10199 146 3S -0.10028 -0.17951 -0.09449 -0.10693 0.08849 147 3PX 0.03132 0.06237 -0.06562 0.01544 -0.05534 148 3PY 0.06381 0.12125 0.09055 0.22437 -0.07444 149 3PZ -0.02975 -0.06854 -0.14873 -0.09402 -0.06640 150 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 151 4YY 0.00801 0.01402 0.00757 0.01586 -0.00857 152 4ZZ 0.00360 0.00685 0.00645 0.00015 0.00655 153 4XY 0.00077 0.00114 -0.00274 0.00341 0.00057 154 4XZ -0.00198 -0.00374 -0.00015 -0.00069 -0.00437 155 4YZ -0.00086 -0.00260 -0.01084 -0.01030 -0.00481 156 20 O 1S 0.02073 0.03799 -0.01956 -0.03007 -0.01776 157 2S -0.04033 -0.07512 0.03669 0.06083 0.03510 158 2PX 0.05049 0.09537 0.08880 -0.02279 -0.07136 159 2PY -0.10217 -0.19213 0.14280 0.33777 0.12037 160 2PZ -0.04937 -0.11012 0.22323 0.13254 -0.10194 161 3S -0.10028 -0.17951 0.09447 0.10698 0.08850 162 3PX 0.03131 0.06237 0.06563 -0.01547 -0.05530 163 3PY -0.06380 -0.12122 0.09051 0.22440 0.07440 164 3PZ -0.02977 -0.06856 0.14875 0.09403 -0.06637 165 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00656 166 4YY 0.00801 0.01402 -0.00757 -0.01587 -0.00857 167 4ZZ 0.00360 0.00685 -0.00646 -0.00015 0.00655 168 4XY -0.00077 -0.00114 -0.00274 0.00341 -0.00057 169 4XZ -0.00198 -0.00374 0.00015 0.00069 -0.00437 170 4YZ 0.00086 0.00260 -0.01084 -0.01030 0.00481 171 21 C 1S -0.01611 -0.02995 0.00000 0.00001 0.02288 172 2S 0.04092 0.07406 0.00001 -0.00001 -0.05582 173 2PX 0.07059 0.12801 0.00001 -0.00001 -0.03509 174 2PY -0.00001 -0.00001 -0.07713 -0.13500 -0.00001 175 2PZ 0.05923 0.10336 -0.00003 0.00003 0.20384 176 3S 0.04024 0.07740 0.00001 -0.00002 -0.07808 177 3PX 0.02305 0.05228 0.00001 -0.00001 -0.03716 178 3PY 0.00000 0.00000 -0.00728 0.00273 -0.00001 179 3PZ 0.02010 0.02758 0.00000 0.00001 0.05910 180 4XX 0.00215 0.00365 0.00000 0.00000 -0.01381 181 4YY -0.00707 -0.01381 0.00000 0.00000 0.00258 182 4ZZ 0.00453 0.00872 0.00000 0.00000 0.01489 183 4XY 0.00000 0.00000 -0.00318 -0.01642 0.00000 184 4XZ -0.00715 -0.01400 0.00000 0.00000 -0.01269 185 4YZ 0.00000 0.00000 0.01704 0.01359 0.00000 186 22 H 1S -0.03782 -0.06858 0.00001 -0.00002 -0.09776 187 2S -0.04372 -0.07979 0.00001 -0.00001 -0.09746 188 23 H 1S 0.04900 0.09036 -0.00001 0.00002 0.12354 189 2S 0.03185 0.07220 -0.00001 0.00003 0.13817 36 37 38 39 40 O O O O O Eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00562 0.00160 -0.00440 -0.00855 0.00570 2 2S -0.01407 -0.01627 0.01510 0.00723 -0.01367 3 2PX -0.00119 -0.05410 0.01186 0.26888 -0.18952 4 2PY 0.00338 0.01733 0.21747 -0.00210 0.02688 5 2PZ -0.05893 0.19800 0.01169 0.08588 -0.03644 6 3S -0.01900 0.08278 0.00605 0.06364 0.02569 7 3PX -0.01690 -0.00127 0.00418 0.17110 -0.12822 8 3PY 0.00369 0.04636 0.07766 -0.00612 0.05784 9 3PZ -0.01862 0.02451 0.01530 0.04376 -0.05460 10 4XX 0.00034 0.00214 -0.00235 0.00031 -0.00260 11 4YY 0.00066 -0.00099 0.00965 0.00104 -0.00290 12 4ZZ -0.00205 0.00376 -0.00974 -0.00653 0.00803 13 4XY -0.00033 0.00446 -0.00060 0.00713 0.01347 14 4XZ 0.00394 -0.00629 0.00529 -0.00253 0.00677 15 4YZ 0.00523 -0.01617 0.00470 0.00518 0.00061 16 2 C 1S 0.00832 0.00157 0.00140 0.01294 -0.01335 17 2S -0.02230 0.00062 -0.00836 -0.02453 0.02680 18 2PX -0.07225 0.14640 -0.06571 0.10774 -0.26158 19 2PY -0.02891 0.02824 -0.19003 -0.06199 0.08043 20 2PZ 0.07310 -0.21875 -0.01472 0.07732 -0.14971 21 3S -0.00853 -0.04622 0.01564 -0.06978 0.05645 22 3PX -0.03473 0.05224 -0.02139 0.06687 -0.21430 23 3PY -0.00701 -0.02671 -0.05530 -0.06265 0.03309 24 3PZ 0.03583 -0.08815 -0.01113 0.04909 -0.11541 25 4XX 0.00403 0.00652 -0.00653 -0.00236 0.00660 26 4YY 0.00127 -0.00334 0.02105 0.00185 -0.00182 27 4ZZ -0.00331 -0.00152 -0.01063 0.00495 -0.00610 28 4XY -0.00195 0.00373 0.00367 0.00536 -0.00225 29 4XZ 0.00270 -0.00275 0.00449 0.01141 -0.00601 30 4YZ 0.00261 -0.00791 0.00111 0.00085 -0.00136 31 3 C 1S -0.00832 -0.00158 0.00140 0.01294 0.01334 32 2S 0.02230 -0.00062 -0.00835 -0.02454 -0.02676 33 2PX 0.07228 -0.14638 -0.06573 0.10771 0.26168 34 2PY -0.02891 0.02819 0.19003 0.06198 0.08046 35 2PZ -0.07309 0.21877 -0.01470 0.07731 0.14974 36 3S 0.00853 0.04622 0.01566 -0.06981 -0.05654 37 3PX 0.03474 -0.05222 -0.02140 0.06684 0.21434 38 3PY -0.00700 -0.02673 0.05530 0.06266 0.03317 39 3PZ -0.03582 0.08815 -0.01112 0.04910 0.11549 40 4XX -0.00403 -0.00652 -0.00654 -0.00235 -0.00661 41 4YY -0.00127 0.00334 0.02105 0.00185 0.00182 42 4ZZ 0.00331 0.00152 -0.01063 0.00494 0.00609 43 4XY -0.00195 0.00372 -0.00367 -0.00536 -0.00226 44 4XZ -0.00270 0.00275 0.00449 0.01141 0.00599 45 4YZ 0.00261 -0.00791 -0.00110 -0.00084 -0.00136 46 4 C 1S -0.00562 -0.00160 -0.00440 -0.00855 -0.00570 47 2S 0.01407 0.01627 0.01510 0.00723 0.01367 48 2PX 0.00121 0.05411 0.01190 0.26887 0.18917 49 2PY 0.00340 0.01738 -0.21746 0.00212 0.02685 50 2PZ 0.05893 -0.19800 0.01167 0.08587 0.03626 51 3S 0.01900 -0.08278 0.00604 0.06366 -0.02569 52 3PX 0.01691 0.00127 0.00420 0.17109 0.12791 53 3PY 0.00370 0.04637 -0.07765 0.00613 0.05780 54 3PZ 0.01863 -0.02451 0.01529 0.04374 0.05443 55 4XX -0.00034 -0.00214 -0.00235 0.00031 0.00260 56 4YY -0.00066 0.00100 0.00965 0.00104 0.00290 57 4ZZ 0.00205 -0.00376 -0.00974 -0.00653 -0.00803 58 4XY -0.00033 0.00446 0.00060 -0.00713 0.01348 59 4XZ -0.00394 0.00629 0.00529 -0.00253 -0.00678 60 4YZ 0.00522 -0.01617 -0.00470 -0.00518 0.00061 61 5 H 1S -0.04513 0.12966 -0.07677 -0.02526 0.02833 62 2S -0.04294 0.16006 -0.08731 -0.02213 0.04490 63 6 H 1S 0.04514 -0.12965 -0.07678 -0.02526 -0.02835 64 2S 0.04295 -0.16005 -0.08732 -0.02213 -0.04489 65 7 C 1S -0.02810 -0.00911 0.00005 -0.00737 -0.00319 66 2S 0.06339 0.02181 0.00185 0.02130 0.00196 67 2PX 0.06180 0.02464 -0.05205 0.06480 0.06570 68 2PY -0.01672 -0.00569 0.06287 -0.02473 0.00237 69 2PZ 0.04908 0.01979 -0.03169 0.02876 0.08571 70 3S 0.09262 0.02124 0.00418 -0.00228 0.02111 71 3PX 0.07203 0.04390 -0.03753 0.05213 0.05096 72 3PY 0.01199 -0.00501 0.01516 -0.00543 -0.04366 73 3PZ 0.01567 -0.01211 -0.02391 0.01897 0.05118 74 4XX -0.00885 -0.00255 0.00148 -0.01078 0.00785 75 4YY -0.00599 -0.00210 0.00266 0.00081 -0.00127 76 4ZZ 0.01154 0.00354 -0.00436 0.00764 -0.00484 77 4XY -0.01009 -0.00336 -0.00113 -0.00056 -0.00411 78 4XZ -0.00530 -0.00188 0.00245 -0.00767 0.00825 79 4YZ 0.00130 0.00022 -0.00304 0.00174 -0.00644 80 8 H 1S 0.03694 0.00891 -0.02567 0.03207 -0.05693 81 2S 0.01608 -0.01066 -0.03066 0.04244 -0.09856 82 9 C 1S 0.02810 0.00911 0.00006 -0.00738 0.00323 83 2S -0.06339 -0.02181 0.00184 0.02131 -0.00204 84 2PX -0.06179 -0.02464 -0.05207 0.06481 -0.06618 85 2PY -0.01671 -0.00569 -0.06287 0.02473 0.00222 86 2PZ -0.04907 -0.01979 -0.03170 0.02876 -0.08616 87 3S -0.09263 -0.02125 0.00415 -0.00225 -0.02134 88 3PX -0.07203 -0.04390 -0.03755 0.05214 -0.05132 89 3PY 0.01200 -0.00501 -0.01515 0.00543 -0.04381 90 3PZ -0.01566 0.01211 -0.02392 0.01898 -0.05147 91 4XX 0.00885 0.00255 0.00148 -0.01078 -0.00788 92 4YY 0.00599 0.00210 0.00266 0.00081 0.00127 93 4ZZ -0.01154 -0.00354 -0.00436 0.00764 0.00487 94 4XY -0.01009 -0.00336 0.00113 0.00056 -0.00408 95 4XZ 0.00530 0.00188 0.00245 -0.00767 -0.00825 96 4YZ 0.00131 0.00022 0.00304 -0.00174 -0.00642 97 10 H 1S -0.03694 -0.00891 -0.02568 0.03208 0.05699 98 2S -0.01608 0.01067 -0.03066 0.04244 0.09873 99 11 H 1S -0.01496 0.02976 0.15643 0.02271 0.02020 100 2S -0.01825 0.04245 0.17273 0.02417 0.04837 101 12 H 1S 0.01495 -0.02977 0.15642 0.02272 -0.02018 102 2S 0.01824 -0.04246 0.17273 0.02418 -0.04834 103 13 C 1S -0.00464 0.00715 -0.00600 0.00321 0.00758 104 2S 0.00899 -0.01883 0.01693 -0.00825 -0.01057 105 2PX -0.15286 0.11107 0.03085 -0.01510 -0.06447 106 2PY 0.00852 -0.01622 -0.26996 -0.06317 0.01228 107 2PZ -0.00349 -0.21045 -0.02782 -0.04124 -0.04984 108 3S 0.02717 -0.04955 0.00457 -0.01192 -0.08231 109 3PX -0.08214 0.06690 0.02647 -0.01010 -0.03326 110 3PY -0.00286 -0.00699 -0.13436 -0.04401 0.02246 111 3PZ -0.00699 -0.11143 -0.02325 0.00288 -0.01921 112 4XX -0.00659 -0.00251 -0.00613 -0.00782 -0.01452 113 4YY 0.00017 -0.00073 0.01200 0.00201 0.00377 114 4ZZ 0.00370 0.00669 -0.00848 0.00560 0.01197 115 4XY -0.00938 0.00667 -0.00336 -0.00079 -0.00420 116 4XZ -0.00403 0.00619 0.00162 0.00110 0.00055 117 4YZ -0.00064 -0.01335 0.00240 0.00168 -0.00092 118 14 H 1S 0.02889 0.11874 -0.05353 0.01889 0.06559 119 2S 0.02107 0.12423 -0.05984 0.04916 0.10789 120 15 H 1S -0.09801 0.02585 -0.04330 -0.04239 -0.08359 121 2S -0.09491 0.02507 -0.04677 -0.04274 -0.10287 122 16 C 1S 0.00465 -0.00715 -0.00600 0.00321 -0.00761 123 2S -0.00900 0.01882 0.01693 -0.00825 0.01063 124 2PX 0.15285 -0.11108 0.03083 -0.01513 0.06436 125 2PY 0.00851 -0.01628 0.26997 0.06317 0.01228 126 2PZ 0.00348 0.21044 -0.02777 -0.04125 0.04989 127 3S -0.02718 0.04955 0.00458 -0.01194 0.08251 128 3PX 0.08213 -0.06690 0.02645 -0.01011 0.03323 129 3PY -0.00287 -0.00702 0.13437 0.04400 0.02241 130 3PZ 0.00699 0.11142 -0.02322 0.00287 0.01928 131 4XX 0.00659 0.00251 -0.00613 -0.00782 0.01451 132 4YY -0.00017 0.00074 0.01200 0.00201 -0.00377 133 4ZZ -0.00370 -0.00669 -0.00848 0.00560 -0.01196 134 4XY -0.00938 0.00667 0.00336 0.00079 -0.00419 135 4XZ 0.00403 -0.00619 0.00162 0.00110 -0.00056 136 4YZ -0.00064 -0.01335 -0.00240 -0.00168 -0.00092 137 17 H 1S -0.02888 -0.11872 -0.05356 0.01890 -0.06557 138 2S -0.02105 -0.12422 -0.05987 0.04917 -0.10789 139 18 H 1S 0.09800 -0.02586 -0.04328 -0.04241 0.08354 140 2S 0.09491 -0.02507 -0.04675 -0.04276 0.10271 141 19 O 1S 0.01644 0.00227 -0.00292 -0.00340 0.00912 142 2S -0.03497 -0.00674 0.00601 0.00398 -0.02172 143 2PX 0.15357 0.06809 -0.05097 0.14020 -0.09538 144 2PY 0.22689 0.06411 -0.03335 0.02711 -0.02452 145 2PZ 0.26607 0.10492 -0.05282 0.18923 -0.11193 146 3S -0.05340 0.00878 0.01072 0.03365 -0.05325 147 3PX 0.11545 0.05278 -0.03705 0.10661 -0.06908 148 3PY 0.15541 0.04741 -0.02443 0.03023 -0.02290 149 3PZ 0.18570 0.07164 -0.03390 0.12846 -0.08999 150 4XX 0.00406 0.00093 -0.00257 0.00356 0.00380 151 4YY 0.01147 0.00268 -0.00179 0.00220 -0.00203 152 4ZZ -0.00766 -0.00328 0.00291 -0.00935 -0.00004 153 4XY 0.00718 0.00338 -0.00106 0.00469 -0.00350 154 4XZ -0.00203 -0.00108 -0.00090 -0.00013 0.00308 155 4YZ 0.00738 0.00313 -0.00243 0.00626 -0.00413 156 20 O 1S -0.01644 -0.00227 -0.00292 -0.00340 -0.00914 157 2S 0.03498 0.00674 0.00601 0.00398 0.02174 158 2PX -0.15354 -0.06809 -0.05100 0.14022 0.09578 159 2PY 0.22693 0.06413 0.03336 -0.02715 -0.02450 160 2PZ -0.26603 -0.10490 -0.05286 0.18927 0.11249 161 3S 0.05341 -0.00877 0.01072 0.03364 0.05330 162 3PX -0.11543 -0.05278 -0.03706 0.10662 0.06943 163 3PY 0.15544 0.04742 0.02444 -0.03025 -0.02286 164 3PZ -0.18567 -0.07164 -0.03393 0.12848 0.09044 165 4XX -0.00406 -0.00093 -0.00257 0.00356 -0.00381 166 4YY -0.01147 -0.00268 -0.00179 0.00221 0.00203 167 4ZZ 0.00766 0.00328 0.00291 -0.00935 0.00003 168 4XY 0.00718 0.00338 0.00107 -0.00469 -0.00352 169 4XZ 0.00203 0.00108 -0.00090 -0.00013 -0.00308 170 4YZ 0.00738 0.00313 0.00243 -0.00626 -0.00414 171 21 C 1S 0.00000 0.00000 0.00621 -0.00533 0.00001 172 2S 0.00000 0.00000 -0.01557 0.01467 -0.00004 173 2PX -0.00001 0.00000 0.00820 -0.05048 -0.00008 174 2PY -0.10184 -0.01917 -0.00001 0.00001 -0.03316 175 2PZ -0.00002 0.00000 0.06963 -0.11483 -0.00007 176 3S 0.00000 0.00000 -0.01865 0.01754 -0.00005 177 3PX -0.00001 0.00000 -0.00535 -0.01870 0.00004 178 3PY -0.00615 0.00208 0.00000 0.00000 -0.04267 179 3PZ 0.00000 0.00000 0.01476 -0.00288 0.00003 180 4XX 0.00000 0.00000 -0.00654 0.01594 0.00002 181 4YY 0.00000 0.00000 0.00247 -0.00582 -0.00001 182 4ZZ 0.00000 0.00000 0.00532 -0.01158 -0.00001 183 4XY -0.01949 -0.00619 0.00000 0.00000 0.00524 184 4XZ 0.00000 0.00000 -0.00636 0.01628 0.00002 185 4YZ -0.01354 -0.00624 0.00000 0.00000 0.00904 186 22 H 1S 0.00002 0.00000 -0.04781 0.11329 0.00013 187 2S 0.00001 0.00000 -0.05323 0.13725 0.00025 188 23 H 1S -0.00001 0.00000 0.04453 -0.09021 -0.00009 189 2S -0.00001 0.00000 0.05240 -0.13788 -0.00010 41 42 43 44 45 O V V V V Eigenvalues -- -0.19052 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00219 -0.00428 0.00497 -0.02226 -0.02044 2 2S 0.00140 0.01118 -0.00501 0.05013 0.04527 3 2PX -0.15070 -0.16793 -0.23533 -0.01648 0.20727 4 2PY 0.02627 0.03584 0.00130 -0.02030 0.01418 5 2PZ -0.07708 -0.06507 -0.11316 0.04495 0.08046 6 3S -0.00291 0.03431 -0.02698 0.19013 0.19039 7 3PX -0.13421 -0.22115 -0.30301 -0.07391 0.33364 8 3PY 0.02412 0.01848 0.05339 -0.04063 -0.07071 9 3PZ -0.07249 -0.08793 -0.15225 0.11422 0.19128 10 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00383 11 4YY 0.00006 0.00489 0.00189 0.00452 -0.00762 12 4ZZ -0.00357 -0.01288 0.00098 -0.00463 0.00878 13 4XY -0.00618 -0.01706 0.01282 -0.00414 -0.00698 14 4XZ -0.00250 -0.01013 -0.00095 0.00252 0.00479 15 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00501 16 2 C 1S -0.00525 0.02784 -0.01039 -0.02659 -0.00914 17 2S 0.01902 -0.04874 0.04250 0.04839 0.02014 18 2PX 0.04912 0.29135 -0.02478 0.03293 -0.17704 19 2PY -0.00449 -0.09085 0.01662 -0.08389 0.07809 20 2PZ 0.01317 0.17753 0.00094 0.01121 -0.12582 21 3S -0.02441 -0.21192 -0.03644 0.33489 0.05972 22 3PX 0.02198 0.37347 -0.04523 0.01898 -0.16836 23 3PY -0.02785 -0.10328 0.00018 -0.14691 0.16191 24 3PZ 0.03427 0.21153 0.02572 0.06731 -0.27871 25 4XX -0.00181 0.00834 -0.00239 -0.00052 -0.01077 26 4YY 0.00211 0.00243 0.00417 -0.00943 0.00295 27 4ZZ -0.00324 -0.00201 -0.00511 0.00484 0.00555 28 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00761 29 4XZ -0.01063 -0.00181 -0.02051 -0.00521 0.01015 30 4YZ 0.00187 -0.00214 0.00100 -0.00182 0.00536 31 3 C 1S -0.00529 0.02783 0.01042 -0.02659 0.00914 32 2S 0.01909 -0.04869 -0.04255 0.04839 -0.02014 33 2PX 0.04852 0.29128 0.02510 0.03290 0.17706 34 2PY 0.00430 0.09085 0.01673 0.08388 0.07815 35 2PZ 0.01281 0.17751 -0.00075 0.01120 0.12587 36 3S -0.02428 -0.21203 0.03619 0.33489 -0.05965 37 3PX 0.02145 0.37340 0.04569 0.01895 0.16840 38 3PY 0.02779 0.10332 0.00032 0.14691 0.16206 39 3PZ 0.03399 0.21154 -0.02546 0.06730 0.27878 40 4XX -0.00179 0.00834 0.00240 -0.00052 0.01077 41 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00296 42 4ZZ -0.00325 -0.00201 0.00511 0.00484 -0.00554 43 4XY -0.00073 0.00666 -0.00008 0.00460 0.00762 44 4XZ -0.01065 -0.00183 0.02051 -0.00521 -0.01015 45 4YZ -0.00187 0.00214 0.00101 0.00181 0.00536 46 4 C 1S -0.00218 -0.00427 -0.00497 -0.02227 0.02042 47 2S 0.00136 0.01118 0.00502 0.05014 -0.04524 48 2PX -0.15115 -0.16814 0.23515 -0.01646 -0.20732 49 2PY -0.02635 -0.03586 0.00128 0.02029 0.01418 50 2PZ -0.07718 -0.06517 0.11309 0.04496 -0.08042 51 3S -0.00284 0.03433 0.02704 0.19015 -0.19016 52 3PX -0.13453 -0.22141 0.30275 -0.07388 -0.33372 53 3PY -0.02428 -0.01855 0.05340 0.04062 -0.07068 54 3PZ -0.07264 -0.08808 0.15216 0.11424 -0.19120 55 4XX 0.00035 0.00747 0.00040 -0.00270 0.00383 56 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 57 4ZZ -0.00355 -0.01288 -0.00099 -0.00463 -0.00879 58 4XY 0.00615 0.01705 0.01284 0.00414 -0.00698 59 4XZ -0.00249 -0.01013 0.00094 0.00252 -0.00479 60 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00501 61 5 H 1S -0.00756 -0.01417 0.01208 -0.03186 -0.00849 62 2S 0.00216 -0.06327 0.04532 -0.35475 -0.11122 63 6 H 1S -0.00750 -0.01415 -0.01209 -0.03186 0.00847 64 2S 0.00227 -0.06322 -0.04541 -0.35476 0.11089 65 7 C 1S 0.01540 -0.01255 0.04274 -0.03552 0.05561 66 2S -0.03325 0.03738 -0.09864 0.06353 -0.11709 67 2PX -0.21264 0.14650 -0.24250 0.04332 -0.03571 68 2PY 0.06650 -0.02708 0.07026 -0.09703 0.10482 69 2PZ -0.19744 0.09834 -0.23157 -0.07922 -0.06539 70 3S -0.09782 0.00913 -0.17563 0.51315 -0.46459 71 3PX -0.16609 0.16587 -0.37675 0.06515 -0.12666 72 3PY 0.06753 -0.00723 0.21105 -0.23041 0.23584 73 3PZ -0.13182 0.10729 -0.15608 -0.15867 0.12291 74 4XX -0.01090 -0.00742 0.00214 -0.00634 0.01313 75 4YY -0.00048 0.00140 0.00199 0.00073 -0.00058 76 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 77 4XY -0.01253 0.01299 0.01124 0.00282 -0.00084 78 4XZ -0.00001 -0.01007 -0.00280 0.00198 -0.00468 79 4YZ -0.01077 0.01228 0.01049 -0.00173 -0.00008 80 8 H 1S 0.02337 0.03615 0.06706 -0.00914 0.03291 81 2S 0.06042 0.08337 0.30332 -0.61201 0.55381 82 9 C 1S 0.01540 -0.01250 -0.04277 -0.03551 -0.05561 83 2S -0.03326 0.03727 0.09870 0.06351 0.11708 84 2PX -0.21248 0.14621 0.24266 0.04330 0.03576 85 2PY -0.06647 0.02698 0.07026 0.09702 0.10481 86 2PZ -0.19724 0.09807 0.23167 -0.07924 0.06537 87 3S -0.09782 0.00900 0.17570 0.51315 0.46450 88 3PX -0.16597 0.16547 0.37694 0.06510 0.12682 89 3PY -0.06741 0.00698 0.21104 0.23036 0.23579 90 3PZ -0.13169 0.10715 0.15621 -0.15867 -0.12296 91 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01313 92 4YY -0.00048 0.00140 -0.00199 0.00073 0.00058 93 4ZZ 0.01340 -0.00071 -0.00930 -0.00030 -0.00214 94 4XY 0.01254 -0.01300 0.01123 -0.00282 -0.00085 95 4XZ 0.00001 -0.01008 0.00279 0.00198 0.00467 96 4YZ 0.01079 -0.01229 0.01048 0.00173 -0.00007 97 10 H 1S 0.02325 0.03623 -0.06703 -0.00914 -0.03291 98 2S 0.06020 0.08372 -0.30326 -0.61193 -0.55384 99 11 H 1S 0.01002 0.01405 -0.01525 -0.03105 -0.01496 100 2S 0.00745 0.06147 -0.01898 -0.43942 -0.14716 101 12 H 1S 0.01007 0.01404 0.01526 -0.03105 0.01494 102 2S 0.00756 0.06144 0.01900 -0.43942 0.14694 103 13 C 1S -0.01254 -0.00844 0.01422 -0.05479 -0.02468 104 2S 0.02811 0.02009 -0.02699 0.07344 0.02679 105 2PX -0.04454 -0.00880 0.03098 0.02566 -0.01202 106 2PY 0.00136 -0.02692 -0.02456 0.06471 0.06937 107 2PZ 0.02167 0.03618 -0.04193 -0.12766 -0.00594 108 3S 0.08943 0.04318 -0.14074 0.81085 0.42666 109 3PX -0.00906 -0.01206 0.00958 0.07738 0.03854 110 3PY 0.02197 -0.01264 -0.05870 0.21438 0.15340 111 3PZ 0.02242 0.05439 -0.04666 -0.32516 -0.01129 112 4XX -0.00534 -0.01872 0.00158 -0.00644 -0.01585 113 4YY 0.00279 0.00610 -0.00038 0.00135 0.00291 114 4ZZ 0.00247 0.01172 0.00115 -0.00734 0.00782 115 4XY -0.00044 0.00090 0.00141 -0.00219 0.00003 116 4XZ -0.00228 0.00405 0.00232 -0.00375 0.00002 117 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00333 118 14 H 1S 0.00760 0.02714 0.00750 -0.03821 0.02884 119 2S -0.00177 0.12740 0.03833 -0.80722 -0.15976 120 15 H 1S -0.02460 -0.05664 0.00834 -0.01520 -0.06046 121 2S -0.07214 -0.17615 0.08789 -0.38034 -0.35292 122 16 C 1S -0.01252 -0.00843 -0.01423 -0.05479 0.02469 123 2S 0.02809 0.02006 0.02701 0.07344 -0.02679 124 2PX -0.04468 -0.00878 -0.03097 0.02566 0.01197 125 2PY -0.00140 0.02694 -0.02454 -0.06470 0.06937 126 2PZ 0.02155 0.03613 0.04197 -0.12766 0.00594 127 3S 0.08921 0.04305 0.14080 0.81086 -0.42676 128 3PX -0.00912 -0.01204 -0.00957 0.07742 -0.03870 129 3PY -0.02203 0.01267 -0.05869 -0.21437 0.15345 130 3PZ 0.02237 0.05433 0.04672 -0.32517 0.01129 131 4XX -0.00537 -0.01872 -0.00160 -0.00644 0.01585 132 4YY 0.00279 0.00610 0.00038 0.00135 -0.00291 133 4ZZ 0.00250 0.01172 -0.00114 -0.00734 -0.00782 134 4XY 0.00045 -0.00090 0.00141 0.00219 0.00004 135 4XZ -0.00228 0.00405 -0.00231 -0.00375 -0.00002 136 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00333 137 17 H 1S 0.00776 0.02716 -0.00747 -0.03821 -0.02886 138 2S -0.00152 0.12744 -0.03818 -0.80724 0.15975 139 18 H 1S -0.02478 -0.05664 -0.00841 -0.01521 0.06048 140 2S -0.07237 -0.17610 -0.08813 -0.38036 0.35312 141 19 O 1S -0.00443 -0.00329 -0.01725 0.00686 -0.04750 142 2S 0.00539 0.00136 0.03497 -0.00027 0.08541 143 2PX 0.15729 -0.03352 0.06696 -0.00119 -0.01755 144 2PY -0.01651 0.00728 0.04077 -0.00029 0.07654 145 2PZ 0.22779 -0.08496 0.07223 0.02207 0.01641 146 3S 0.01807 0.05569 0.11889 -0.09213 0.47757 147 3PX 0.13757 -0.02803 0.04512 -0.01875 -0.09596 148 3PY -0.02173 0.02278 0.03196 0.02890 0.13526 149 3PZ 0.18742 -0.09196 0.10360 0.03329 0.01802 150 4XX -0.00402 0.00162 -0.01856 0.00836 -0.02608 151 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 152 4ZZ -0.00013 -0.00502 0.00518 0.00616 -0.01171 153 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00240 154 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00577 155 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00049 156 20 O 1S -0.00441 -0.00331 0.01724 0.00686 0.04748 157 2S 0.00533 0.00140 -0.03496 -0.00025 -0.08539 158 2PX 0.15707 -0.03342 -0.06698 -0.00118 0.01761 159 2PY 0.01653 -0.00732 0.04077 0.00028 0.07654 160 2PZ 0.22753 -0.08486 -0.07230 0.02209 -0.01644 161 3S 0.01795 0.05581 -0.11881 -0.09207 -0.47737 162 3PX 0.13741 -0.02797 -0.04514 -0.01875 0.09605 163 3PY 0.02175 -0.02280 0.03195 -0.02891 0.13522 164 3PZ 0.18722 -0.09183 -0.10368 0.03330 -0.01808 165 4XX -0.00401 0.00160 0.01856 0.00835 0.02608 166 4YY -0.00254 -0.00198 0.00010 0.00586 0.00079 167 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01171 168 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 169 4XZ 0.00124 0.00053 -0.00291 -0.00252 -0.00577 170 4YZ -0.00379 -0.00122 0.00134 -0.00270 -0.00049 171 21 C 1S 0.01259 -0.00371 0.00000 -0.02420 -0.00001 172 2S -0.03916 0.00991 0.00001 0.04995 0.00001 173 2PX -0.06703 -0.00601 0.00000 0.00156 -0.00002 174 2PY 0.00004 -0.00006 0.11145 -0.00002 0.23887 175 2PZ -0.05253 -0.01233 0.00000 0.01880 0.00001 176 3S -0.04481 0.01626 0.00001 0.26740 0.00008 177 3PX 0.03407 -0.01237 -0.00001 -0.04383 -0.00006 178 3PY 0.00005 -0.00010 0.17670 -0.00004 0.61364 179 3PZ 0.02466 0.02001 0.00003 0.07383 0.00005 180 4XX 0.01672 -0.00258 0.00000 -0.00503 0.00000 181 4YY -0.00645 0.00085 0.00000 -0.00201 0.00000 182 4ZZ -0.00609 -0.00135 0.00000 -0.00245 0.00000 183 4XY -0.00001 0.00001 -0.01134 0.00000 -0.01855 184 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 185 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00613 186 22 H 1S 0.10157 -0.00931 0.00000 -0.00453 0.00000 187 2S 0.20300 -0.04208 -0.00001 -0.11441 -0.00008 188 23 H 1S -0.06859 0.00370 0.00000 -0.01650 0.00001 189 2S -0.08051 0.00137 -0.00002 -0.25696 -0.00005 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11966 0.13058 0.13383 0.14567 1 1 C 1S -0.01382 0.03206 0.02476 -0.00695 -0.00056 2 2S 0.02302 -0.05365 -0.02325 0.00430 -0.01580 3 2PX -0.05345 0.07396 0.01660 0.10048 -0.15145 4 2PY -0.00398 0.07118 0.06043 -0.03908 -0.03838 5 2PZ 0.02442 -0.10531 -0.09649 0.08506 -0.01517 6 3S 0.16810 -0.61255 -0.45495 0.15555 0.26846 7 3PX -0.08521 0.08286 0.08798 0.10820 -0.25755 8 3PY -0.04181 0.22515 0.11322 0.09495 0.04997 9 3PZ 0.04902 -0.22024 -0.18106 0.22144 -0.04468 10 4XX -0.00471 0.00251 0.00057 -0.00572 -0.00037 11 4YY 0.00298 -0.00255 0.00086 0.00496 0.00778 12 4ZZ -0.00339 0.00061 0.00590 -0.00181 -0.00591 13 4XY -0.00455 0.00162 0.00314 -0.00428 0.00404 14 4XZ -0.00051 -0.00226 -0.00385 0.00438 -0.00349 15 4YZ 0.00342 -0.00884 -0.01198 -0.00337 0.00295 16 2 C 1S 0.00073 0.01271 0.02934 -0.03311 -0.00925 17 2S -0.00706 -0.02570 -0.04277 0.04901 0.01061 18 2PX -0.00275 0.05738 0.02776 -0.10621 0.09215 19 2PY -0.03237 0.05327 0.09086 -0.11853 -0.12976 20 2PZ 0.02940 0.00671 0.00143 -0.06318 0.06818 21 3S 0.03738 -0.13506 -0.42112 0.60971 0.21396 22 3PX 0.10420 0.09747 0.04138 -0.20841 0.16331 23 3PY -0.12199 0.17204 0.28532 -0.36164 -0.41645 24 3PZ 0.08978 0.14255 0.09923 0.05633 0.06578 25 4XX -0.00616 -0.00254 -0.00028 -0.01177 0.00480 26 4YY 0.00152 0.00837 0.01058 0.00098 -0.00370 27 4ZZ 0.00385 -0.00194 -0.00336 0.00411 -0.00137 28 4XY -0.00611 -0.00278 -0.00005 0.00301 -0.01106 29 4XZ 0.00073 0.00457 0.00074 -0.00075 -0.00220 30 4YZ -0.00885 0.00204 0.00200 -0.00261 -0.00308 31 3 C 1S 0.00073 0.01271 0.02933 0.03312 0.00926 32 2S -0.00705 -0.02570 -0.04275 -0.04902 -0.01062 33 2PX -0.00281 0.05741 0.02773 0.10624 -0.09216 34 2PY 0.03234 -0.05325 -0.09083 -0.11856 -0.12975 35 2PZ 0.02936 0.00672 0.00139 0.06318 -0.06819 36 3S 0.03735 -0.13511 -0.42090 -0.60994 -0.21402 37 3PX 0.10412 0.09751 0.04132 0.20849 -0.16332 38 3PY 0.12196 -0.17201 -0.28524 -0.36175 -0.41643 39 3PZ 0.08973 0.14258 0.09923 -0.05630 -0.06585 40 4XX -0.00616 -0.00254 -0.00028 0.01177 -0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00097 0.00369 42 4ZZ 0.00386 -0.00194 -0.00336 -0.00411 0.00137 43 4XY 0.00611 0.00277 0.00005 0.00301 -0.01106 44 4XZ 0.00073 0.00457 0.00074 0.00075 0.00220 45 4YZ 0.00885 -0.00204 -0.00200 -0.00261 -0.00308 46 4 C 1S -0.01383 0.03206 0.02476 0.00696 0.00054 47 2S 0.02303 -0.05366 -0.02325 -0.00431 0.01582 48 2PX -0.05339 0.07396 0.01666 -0.10046 0.15144 49 2PY 0.00397 -0.07116 -0.06041 -0.03911 -0.03832 50 2PZ 0.02444 -0.10533 -0.09646 -0.08511 0.01522 51 3S 0.16815 -0.61261 -0.45491 -0.15577 -0.26812 52 3PX -0.08511 0.08287 0.08805 -0.10818 0.25751 53 3PY 0.04181 -0.22513 -0.11320 0.09490 0.05013 54 3PZ 0.04907 -0.22032 -0.18095 -0.22150 0.04478 55 4XX -0.00472 0.00251 0.00057 0.00572 0.00037 56 4YY 0.00298 -0.00255 0.00086 -0.00496 -0.00778 57 4ZZ -0.00339 0.00061 0.00590 0.00181 0.00591 58 4XY 0.00455 -0.00162 -0.00314 -0.00428 0.00404 59 4XZ -0.00051 -0.00226 -0.00385 -0.00438 0.00349 60 4YZ -0.00342 0.00883 0.01199 -0.00337 0.00295 61 5 H 1S -0.01648 0.02478 0.05260 -0.01454 0.00737 62 2S -0.24867 0.75340 0.57831 -0.20825 -0.19676 63 6 H 1S -0.01648 0.02478 0.05259 0.01457 -0.00740 64 2S -0.24870 0.75346 0.57821 0.20850 0.19638 65 7 C 1S 0.01701 -0.01316 -0.02090 -0.03534 -0.01289 66 2S -0.05187 -0.00330 0.05864 0.04741 0.00548 67 2PX 0.07319 0.07869 -0.02213 -0.07283 0.23355 68 2PY -0.01141 -0.06190 -0.03945 -0.01372 0.04606 69 2PZ -0.13405 -0.06385 -0.05427 -0.17413 0.03260 70 3S -0.07518 0.37143 0.28515 0.59103 0.34551 71 3PX 0.28634 0.09069 0.03610 0.03201 0.45472 72 3PY 0.05789 -0.19984 -0.14679 -0.06460 0.27757 73 3PZ -0.28784 -0.14005 -0.10148 -0.54845 -0.03755 74 4XX 0.00935 0.00469 -0.00385 -0.00530 -0.00113 75 4YY -0.01160 -0.00397 0.00450 -0.00683 -0.00836 76 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00141 77 4XY 0.01160 0.00848 0.00100 0.00189 -0.01042 78 4XZ -0.01183 -0.00135 0.00165 0.00686 -0.00628 79 4YZ -0.01586 -0.00298 -0.00351 0.00923 0.00109 80 8 H 1S -0.03778 -0.02222 -0.01706 -0.00600 0.02942 81 2S -0.34366 -0.46923 -0.37495 -0.74650 -0.07251 82 9 C 1S 0.01703 -0.01317 -0.02092 0.03533 0.01290 83 2S -0.05192 -0.00328 0.05865 -0.04739 -0.00550 84 2PX 0.07320 0.07867 -0.02221 0.07285 -0.23359 85 2PY 0.01139 0.06194 0.03948 -0.01373 0.04604 86 2PZ -0.13407 -0.06384 -0.05433 0.17412 -0.03255 87 3S -0.07532 0.37155 0.28533 -0.59090 -0.34560 88 3PX 0.28632 0.09067 0.03601 -0.03195 -0.45483 89 3PY -0.05794 0.19992 0.14690 -0.06460 0.27755 90 3PZ -0.28779 -0.14006 -0.10166 0.54842 0.03770 91 4XX 0.00935 0.00469 -0.00385 0.00530 0.00113 92 4YY -0.01160 -0.00397 0.00450 0.00683 0.00836 93 4ZZ -0.00143 -0.00129 -0.00116 -0.00194 0.00141 94 4XY -0.01160 -0.00848 -0.00101 0.00189 -0.01041 95 4XZ -0.01184 -0.00135 0.00166 -0.00686 0.00628 96 4YZ 0.01586 0.00298 0.00351 0.00923 0.00109 97 10 H 1S -0.03776 -0.02223 -0.01707 0.00599 -0.02942 98 2S -0.34346 -0.46935 -0.37524 0.74635 0.07272 99 11 H 1S 0.00517 0.02757 0.03574 -0.00926 0.03400 100 2S -0.10584 0.34555 0.59659 0.69749 0.59354 101 12 H 1S 0.00516 0.02757 0.03574 0.00928 -0.03402 102 2S -0.10591 0.34557 0.59679 -0.69723 -0.59360 103 13 C 1S 0.03719 -0.00445 -0.00014 0.05303 -0.02589 104 2S -0.04923 -0.01088 -0.00890 -0.03704 0.04199 105 2PX -0.17727 -0.00090 -0.01684 -0.01343 -0.01041 106 2PY -0.03666 0.02101 0.01264 -0.02200 -0.05923 107 2PZ -0.04589 -0.09442 -0.03334 0.12572 -0.01920 108 3S -0.60869 0.20218 0.10636 -1.06615 0.28405 109 3PX -0.50179 -0.04399 -0.02171 -0.03295 0.03854 110 3PY -0.19714 0.09723 0.09891 0.15696 -0.09419 111 3PZ -0.14723 -0.25353 -0.09441 0.36937 -0.11254 112 4XX 0.01385 -0.00187 -0.00191 -0.00088 0.00496 113 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01002 114 4ZZ -0.00322 0.00172 0.00366 0.00710 -0.00089 115 4XY 0.01042 0.00389 0.00526 0.00117 -0.00028 116 4XZ 0.00728 -0.00488 -0.00346 0.00107 -0.00276 117 4YZ 0.00676 0.00113 -0.00426 0.00405 -0.00401 118 14 H 1S -0.03527 -0.01133 0.00884 0.01976 -0.00600 119 2S -0.07443 -0.38631 -0.13315 0.74421 -0.17944 120 15 H 1S 0.07123 0.00058 -0.00345 -0.00930 0.01437 121 2S 1.01690 0.05259 0.03057 0.22166 -0.01438 122 16 C 1S 0.03718 -0.00444 -0.00011 -0.05304 0.02588 123 2S -0.04921 -0.01089 -0.00893 0.03704 -0.04198 124 2PX -0.17728 -0.00089 -0.01684 0.01344 0.01036 125 2PY 0.03662 -0.02100 -0.01263 -0.02200 -0.05922 126 2PZ -0.04590 -0.09441 -0.03328 -0.12574 0.01920 127 3S -0.60857 0.20201 0.10586 1.06632 -0.28407 128 3PX -0.50179 -0.04398 -0.02172 0.03294 -0.03865 129 3PY 0.19700 -0.09722 -0.09897 0.15691 -0.09420 130 3PZ -0.14724 -0.25351 -0.09424 -0.36942 0.11256 131 4XX 0.01384 -0.00187 -0.00191 0.00087 -0.00496 132 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01002 133 4ZZ -0.00322 0.00172 0.00367 -0.00710 0.00089 134 4XY -0.01042 -0.00389 -0.00526 0.00117 -0.00028 135 4XZ 0.00728 -0.00488 -0.00346 -0.00107 0.00277 136 4YZ -0.00676 -0.00113 0.00426 0.00406 -0.00401 137 17 H 1S -0.03526 -0.01134 0.00885 -0.01976 0.00599 138 2S -0.07450 -0.38622 -0.13281 -0.74435 0.17941 139 18 H 1S 0.07120 0.00059 -0.00345 0.00930 -0.01436 140 2S 1.01676 0.05266 0.03068 -0.22174 0.01456 141 19 O 1S -0.03292 0.00748 0.00925 -0.00800 -0.05794 142 2S 0.05656 -0.01015 0.00262 0.00241 0.07429 143 2PX 0.12576 0.01539 0.02866 -0.00989 -0.13115 144 2PY 0.04960 -0.00427 -0.01261 -0.00671 0.06190 145 2PZ -0.06870 -0.01379 0.01908 0.07477 -0.03525 146 3S 0.38810 -0.12534 -0.13501 0.15740 0.76428 147 3PX 0.19662 -0.02367 0.07921 0.00786 -0.18151 148 3PY 0.11231 -0.04961 -0.01408 0.04135 0.18695 149 3PZ -0.12236 0.03476 0.01690 0.09062 -0.05698 150 4XX -0.01110 -0.00457 0.01304 -0.00731 -0.02296 151 4YY -0.00518 -0.00069 0.00834 -0.00478 -0.01415 152 4ZZ -0.00699 0.00600 0.00610 0.00119 -0.02700 153 4XY 0.00013 -0.00287 -0.00520 0.00271 -0.00142 154 4XZ -0.00288 0.00842 -0.00776 -0.00385 0.00706 155 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 156 20 O 1S -0.03294 0.00750 0.00927 0.00800 0.05795 157 2S 0.05659 -0.01017 0.00259 -0.00241 -0.07432 158 2PX 0.12575 0.01541 0.02870 0.00992 0.13114 159 2PY -0.04963 0.00429 0.01263 -0.00669 0.06195 160 2PZ -0.06871 -0.01379 0.01912 -0.07477 0.03528 161 3S 0.38828 -0.12552 -0.13519 -0.15746 -0.76447 162 3PX 0.19658 -0.02363 0.07927 -0.00782 0.18148 163 3PY -0.11234 0.04966 0.01413 0.04139 0.18706 164 3PZ -0.12237 0.03476 0.01695 -0.09063 0.05705 165 4XX -0.01111 -0.00457 0.01304 0.00731 0.02296 166 4YY -0.00518 -0.00069 0.00834 0.00479 0.01415 167 4ZZ -0.00699 0.00600 0.00611 -0.00119 0.02700 168 4XY -0.00013 0.00287 0.00520 0.00271 -0.00141 169 4XZ -0.00288 0.00842 -0.00777 0.00385 -0.00705 170 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 171 21 C 1S -0.00316 0.05427 -0.10123 -0.00002 0.00000 172 2S 0.00895 -0.08097 0.16327 0.00004 0.00000 173 2PX -0.02711 0.21288 -0.19171 -0.00003 0.00003 174 2PY -0.00004 0.00005 0.00004 0.06786 0.30592 175 2PZ 0.00866 -0.11617 0.03260 0.00000 -0.00002 176 3S 0.06195 -0.97829 1.52621 0.00032 -0.00002 177 3PX -0.06519 0.63870 -0.48912 -0.00007 0.00007 178 3PY -0.00012 0.00013 0.00010 0.13628 0.81915 179 3PZ 0.00310 -0.33943 0.10246 0.00001 -0.00006 180 4XX 0.00534 0.00213 -0.00664 0.00000 0.00000 181 4YY -0.00963 -0.00042 -0.00381 0.00000 0.00000 182 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 -0.00363 -0.01786 184 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00546 0.01540 186 22 H 1S 0.01688 0.04023 -0.03994 -0.00001 -0.00001 187 2S -0.05526 0.79019 -1.13744 -0.00022 -0.00001 188 23 H 1S 0.02152 0.03789 -0.05358 -0.00001 0.00001 189 2S -0.02149 1.01241 -0.97484 -0.00017 0.00015 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01638 0.04663 -0.02166 0.03045 0.01230 2 2S 0.01240 -0.06371 0.03370 -0.05119 0.02410 3 2PX -0.00405 0.02735 0.01577 -0.00051 0.03377 4 2PY -0.03525 0.05576 -0.03171 0.05933 0.03638 5 2PZ 0.00914 -0.08513 0.00801 -0.01686 -0.08870 6 3S 0.32955 -0.90848 0.32194 -0.52042 -0.33677 7 3PX -0.03705 0.13771 0.00774 -0.02152 0.08920 8 3PY -0.18545 0.00767 -0.13117 0.27124 0.13038 9 3PZ 0.03146 -0.32734 -0.01872 -0.02344 -0.14678 10 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 11 4YY 0.00075 -0.00015 0.00345 -0.00457 0.00515 12 4ZZ -0.00531 0.00328 -0.00519 0.00215 0.00789 13 4XY -0.00299 -0.00103 0.00294 -0.00875 0.00001 14 4XZ 0.00500 -0.00126 0.00382 -0.00319 -0.00111 15 4YZ -0.00219 0.00103 0.00154 0.00329 -0.00655 16 2 C 1S 0.03874 0.02865 0.04016 -0.07656 -0.01476 17 2S -0.06678 -0.02469 -0.04738 0.08630 0.03577 18 2PX 0.03500 0.03411 -0.03622 0.11278 0.00570 19 2PY 0.03049 0.14311 0.00847 -0.06733 -0.00103 20 2PZ 0.03283 0.05729 0.03562 -0.03703 -0.02023 21 3S -0.55894 -0.61075 -0.70205 1.35245 0.17858 22 3PX 0.14145 0.00660 -0.14226 0.28873 0.01981 23 3PY 0.20842 0.38629 -0.01336 -0.23084 -0.04166 24 3PZ 0.02797 0.27395 0.09449 -0.10206 -0.03392 25 4XX 0.00245 0.00113 0.00290 -0.00415 -0.01037 26 4YY -0.00340 0.00825 -0.00323 -0.00281 0.00551 27 4ZZ 0.00726 -0.00251 0.00818 -0.00836 0.00292 28 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 29 4XZ -0.00003 0.00373 -0.00169 0.00431 -0.00254 30 4YZ -0.00441 -0.00873 -0.00159 0.00135 0.00440 31 3 C 1S 0.03875 -0.02860 0.04017 -0.07656 -0.01476 32 2S -0.06678 0.02463 -0.04739 0.08630 0.03576 33 2PX 0.03504 -0.03419 -0.03620 0.11278 0.00568 34 2PY -0.03047 0.14309 -0.00854 0.06739 0.00100 35 2PZ 0.03285 -0.05724 0.03566 -0.03704 -0.02027 36 3S -0.55898 0.60991 -0.70236 1.35261 0.17865 37 3PX 0.14158 -0.00685 -0.14224 0.28876 0.01983 38 3PY -0.20841 0.38628 0.01322 0.23097 0.04150 39 3PZ 0.02796 -0.27384 0.09464 -0.10216 -0.03400 40 4XX 0.00245 -0.00113 0.00290 -0.00415 -0.01038 41 4YY -0.00340 -0.00825 -0.00322 -0.00281 0.00551 42 4ZZ 0.00726 0.00251 0.00818 -0.00836 0.00292 43 4XY 0.00531 0.00537 0.00067 0.00396 0.00650 44 4XZ -0.00004 -0.00373 -0.00169 0.00430 -0.00254 45 4YZ 0.00441 -0.00873 0.00160 -0.00135 -0.00440 46 4 C 1S -0.01638 -0.04666 -0.02163 0.03044 0.01228 47 2S 0.01240 0.06375 0.03365 -0.05117 0.02413 48 2PX -0.00409 -0.02735 0.01577 -0.00052 0.03379 49 2PY 0.03525 0.05580 0.03169 -0.05931 -0.03637 50 2PZ 0.00913 0.08517 0.00796 -0.01684 -0.08869 51 3S 0.32958 0.90892 0.32146 -0.52011 -0.33659 52 3PX -0.03715 -0.13772 0.00780 -0.02154 0.08919 53 3PY 0.18546 0.00781 0.13112 -0.27123 -0.13033 54 3PZ 0.03145 0.32736 -0.01896 -0.02337 -0.14665 55 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 56 4YY 0.00075 0.00015 0.00345 -0.00456 0.00514 57 4ZZ -0.00532 -0.00328 -0.00519 0.00215 0.00789 58 4XY 0.00299 -0.00103 -0.00294 0.00875 -0.00001 59 4XZ 0.00500 0.00127 0.00382 -0.00319 -0.00111 60 4YZ 0.00219 0.00103 -0.00154 -0.00329 0.00655 61 5 H 1S -0.01828 0.02214 -0.02948 0.00959 0.03451 62 2S -0.27525 0.76863 -0.23482 0.42950 0.44780 63 6 H 1S -0.01828 -0.02217 -0.02946 0.00958 0.03450 64 2S -0.27529 -0.76901 -0.23432 0.42925 0.44761 65 7 C 1S -0.02120 -0.02740 0.02074 -0.01730 0.04300 66 2S 0.02515 0.04255 -0.03568 0.03953 -0.05436 67 2PX -0.12085 0.09874 0.00914 -0.09302 0.01690 68 2PY -0.00868 0.01004 0.05545 -0.04543 0.10256 69 2PZ 0.16114 -0.05954 0.03297 0.09170 0.04330 70 3S 0.21089 0.33516 -0.28827 0.16526 -0.81949 71 3PX -0.35947 0.27945 0.01172 -0.20657 0.05427 72 3PY -0.10543 -0.11298 0.09438 -0.06272 0.41617 73 3PZ 0.38979 -0.26562 0.08951 0.18700 0.11577 74 4XX -0.00626 -0.00131 0.00263 -0.00337 0.00194 75 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 76 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00628 77 4XY -0.00771 -0.00446 -0.00419 -0.01254 0.00308 78 4XZ 0.01025 -0.00107 -0.00210 0.00986 -0.01423 79 4YZ 0.02215 0.00517 -0.00051 0.01221 0.00690 80 8 H 1S 0.04301 -0.00062 0.02143 0.03366 0.07036 81 2S 0.40016 -0.48698 0.35880 0.12586 0.82456 82 9 C 1S -0.02122 0.02741 0.02072 -0.01730 0.04298 83 2S 0.02518 -0.04258 -0.03565 0.03953 -0.05433 84 2PX -0.12079 -0.09871 0.00925 -0.09305 0.01684 85 2PY 0.00866 0.01000 -0.05548 0.04543 -0.10255 86 2PZ 0.16115 0.05954 0.03292 0.09172 0.04325 87 3S 0.21111 -0.33532 -0.28788 0.16529 -0.81936 88 3PX -0.35931 -0.27940 0.01203 -0.20666 0.05420 89 3PY 0.10535 -0.11305 -0.09441 0.06262 -0.41606 90 3PZ 0.38977 0.26561 0.08928 0.18707 0.11565 91 4XX -0.00626 0.00131 0.00263 -0.00337 0.00194 92 4YY 0.00762 0.01122 0.00106 0.00394 -0.00580 93 4ZZ -0.00236 0.00078 0.00287 0.00047 0.00628 94 4XY 0.00772 -0.00446 0.00419 0.01254 -0.00308 95 4XZ 0.01025 0.00107 -0.00210 0.00986 -0.01423 96 4YZ -0.02215 0.00518 0.00051 -0.01221 -0.00690 97 10 H 1S 0.04301 0.00061 0.02143 0.03365 0.07034 98 2S 0.40002 0.48709 0.35841 0.12595 0.82434 99 11 H 1S -0.00681 -0.05584 -0.00736 -0.03200 0.01183 100 2S 0.46486 -0.83252 0.25695 -0.79419 -0.11461 101 12 H 1S -0.00681 0.05584 -0.00739 -0.03198 0.01182 102 2S 0.46486 0.83289 0.25662 -0.79398 -0.11477 103 13 C 1S -0.01073 0.05984 -0.03683 0.05102 -0.02086 104 2S 0.02905 -0.06969 0.04097 -0.04431 0.02059 105 2PX -0.16779 -0.00203 -0.04063 -0.02764 0.05106 106 2PY -0.01195 0.10934 0.04030 -0.07648 0.03208 107 2PZ -0.10788 0.02451 -0.01902 -0.08718 -0.11750 108 3S 0.06430 -0.95732 0.64356 -0.93500 0.43623 109 3PX -0.38123 0.03153 -0.19227 0.05679 0.02922 110 3PY 0.08434 0.26333 0.22641 -0.37237 0.11605 111 3PZ -0.28506 0.12408 0.02800 -0.31535 -0.33905 112 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 113 4YY 0.00659 0.01881 0.00260 -0.00025 -0.00021 114 4ZZ -0.00428 -0.00749 -0.00907 0.01053 -0.01175 115 4XY 0.00818 -0.00199 0.00511 -0.00843 -0.00144 116 4XZ 0.00306 0.00185 0.00619 -0.00951 -0.00332 117 4YZ 0.00235 0.00191 -0.00157 0.01453 0.00899 118 14 H 1S -0.02560 -0.01224 -0.01913 -0.01216 -0.06974 119 2S -0.58073 0.31286 -0.39279 0.08072 -0.69661 120 15 H 1S 0.02812 0.00543 0.02549 -0.01990 0.02741 121 2S 0.59854 0.20439 -0.04731 0.47489 -0.12234 122 16 C 1S -0.01074 -0.05987 -0.03681 0.05099 -0.02088 123 2S 0.02906 0.06972 0.04095 -0.04428 0.02060 124 2PX -0.16779 0.00198 -0.04061 -0.02765 0.05110 125 2PY 0.01196 0.10930 -0.04036 0.07653 -0.03205 126 2PZ -0.10788 -0.02448 -0.01901 -0.08720 -0.11750 127 3S 0.06447 0.95794 0.64319 -0.93445 0.43675 128 3PX -0.38122 -0.03174 -0.19215 0.05670 0.02927 129 3PY -0.08429 0.26310 -0.22658 0.37256 -0.11588 130 3PZ -0.28506 -0.12391 0.02804 -0.31539 -0.33898 131 4XX -0.00287 0.00091 -0.00004 0.00075 0.00760 132 4YY 0.00658 -0.01881 0.00260 -0.00025 -0.00021 133 4ZZ -0.00428 0.00748 -0.00907 0.01053 -0.01175 134 4XY -0.00818 -0.00199 -0.00511 0.00843 0.00144 135 4XZ 0.00306 -0.00184 0.00619 -0.00950 -0.00331 136 4YZ -0.00235 0.00191 0.00157 -0.01453 -0.00899 137 17 H 1S -0.02560 0.01224 -0.01914 -0.01216 -0.06974 138 2S -0.58076 -0.31307 -0.39267 0.08051 -0.69665 139 18 H 1S 0.02813 -0.00541 0.02549 -0.01990 0.02740 140 2S 0.59855 -0.20448 -0.04731 0.47480 -0.12257 141 19 O 1S 0.04130 -0.02956 0.00052 0.02128 -0.06015 142 2S -0.06297 0.02368 -0.00530 -0.03269 0.07901 143 2PX -0.14667 -0.09038 0.05085 -0.07104 -0.00160 144 2PY -0.05487 0.04946 -0.02089 -0.03344 0.15637 145 2PZ 0.06711 0.00661 0.04649 0.10617 -0.04967 146 3S -0.52624 0.45467 -0.01339 -0.27137 0.82260 147 3PX -0.28356 -0.11359 0.10747 -0.12220 0.00569 148 3PY -0.13709 0.13199 -0.05284 -0.05441 0.33443 149 3PZ 0.11168 0.02675 0.11797 0.18273 -0.11774 150 4XX 0.01230 -0.01949 -0.00116 0.01186 -0.02084 151 4YY 0.00954 -0.01027 0.00076 0.00215 -0.01447 152 4ZZ 0.01410 -0.01685 -0.00635 0.00637 -0.02863 153 4XY 0.00208 -0.00139 -0.00254 0.00071 0.01101 154 4XZ 0.00268 0.00320 0.00602 -0.00124 -0.00632 155 4YZ 0.00644 -0.00312 -0.00906 -0.00286 -0.00411 156 20 O 1S 0.04129 0.02956 0.00049 0.02129 -0.06013 157 2S -0.06296 -0.02368 -0.00527 -0.03269 0.07898 158 2PX -0.14671 0.09042 0.05076 -0.07102 -0.00158 159 2PY 0.05485 0.04950 0.02084 0.03345 -0.15635 160 2PZ 0.06711 -0.00660 0.04649 0.10618 -0.04966 161 3S -0.52610 -0.45467 -0.01289 -0.27150 0.82237 162 3PX -0.28360 0.11367 0.10735 -0.12217 0.00573 163 3PY 0.13705 0.13205 0.05270 0.05443 -0.33437 164 3PZ 0.11169 -0.02670 0.11797 0.18273 -0.11775 165 4XX 0.01229 0.01949 -0.00118 0.01187 -0.02083 166 4YY 0.00954 0.01027 0.00075 0.00215 -0.01447 167 4ZZ 0.01409 0.01684 -0.00636 0.00637 -0.02862 168 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 169 4XZ 0.00268 -0.00320 0.00603 -0.00124 -0.00633 170 4YZ -0.00644 -0.00312 0.00907 0.00286 0.00411 171 21 C 1S 0.00447 0.00000 -0.00743 -0.00633 0.07047 172 2S -0.01554 0.00000 0.00244 -0.00614 -0.10513 173 2PX 0.07320 0.00000 -0.12398 -0.12105 -0.19817 174 2PY -0.00003 0.17786 -0.00007 0.00003 0.00001 175 2PZ 0.13029 -0.00009 -0.41314 -0.16596 0.12577 176 3S -0.06030 -0.00001 0.09713 0.12825 -0.79492 177 3PX 0.17847 0.00000 -0.28548 -0.24428 -0.66029 178 3PY -0.00008 0.51186 -0.00021 0.00009 0.00007 179 3PZ 0.35672 -0.00025 -1.09100 -0.39917 0.46910 180 4XX -0.00248 0.00000 -0.00338 -0.00691 0.01579 181 4YY 0.00944 0.00000 -0.00478 0.00668 0.00932 182 4ZZ -0.00309 0.00001 0.00819 -0.00363 -0.01766 183 4XY 0.00000 -0.01324 0.00001 0.00000 0.00000 184 4XZ 0.00537 0.00000 -0.00771 -0.00051 -0.01195 185 4YZ 0.00000 0.00807 0.00000 0.00000 0.00000 186 22 H 1S -0.00238 -0.00001 -0.04745 -0.03544 0.00265 187 2S 0.48072 -0.00023 -1.27549 -0.69311 0.15235 188 23 H 1S -0.04093 0.00003 0.06373 -0.01902 -0.02196 189 2S -0.43844 0.00037 1.33721 0.40844 -0.24624 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.01357 0.08144 0.00853 -0.01354 0.00880 2 2S 0.01510 -0.15594 -0.01268 0.02841 -0.00981 3 2PX -0.01891 0.06568 0.04562 -0.03983 -0.11721 4 2PY 0.02537 0.03854 0.02355 -0.10102 -0.06221 5 2PZ -0.03705 -0.07641 -0.03239 0.08989 0.09125 6 3S 0.07323 -0.80294 -0.24604 0.49334 -0.29270 7 3PX -0.09673 0.45270 0.04776 -0.27164 -0.33646 8 3PY 0.04509 0.40567 0.14584 -0.40530 -0.31700 9 3PZ -0.02031 -0.68200 -0.06214 0.40825 0.48100 10 4XX -0.00275 -0.00136 0.00256 -0.00210 0.00237 11 4YY -0.00809 0.01527 -0.00033 -0.00934 0.00673 12 4ZZ 0.00074 0.00357 -0.00316 0.01512 -0.00893 13 4XY 0.00094 -0.00451 -0.00132 -0.00570 0.00494 14 4XZ 0.00206 0.00025 0.00112 -0.00852 -0.00095 15 4YZ -0.00087 0.00605 0.00086 -0.00944 -0.00355 16 2 C 1S 0.00058 -0.05802 -0.01863 -0.03481 0.01120 17 2S -0.01447 0.11048 0.02460 0.04193 -0.03750 18 2PX -0.00345 -0.02137 0.01889 0.15764 0.02960 19 2PY 0.07824 -0.07860 -0.04652 0.20998 -0.05426 20 2PZ -0.04758 0.00389 -0.00184 -0.12896 0.03591 21 3S 0.01035 0.53221 0.30035 0.60502 0.08576 22 3PX 0.26920 -0.18455 -0.08914 0.65752 0.03654 23 3PY 0.34008 -0.71469 -0.20159 1.02179 -0.13842 24 3PZ -0.01905 0.06260 0.07268 -0.59609 0.43690 25 4XX -0.00408 -0.00397 -0.00437 -0.00469 -0.00320 26 4YY 0.00064 0.00246 -0.00223 -0.00070 0.00228 27 4ZZ 0.00293 -0.01010 0.00200 0.00084 0.00225 28 4XY -0.00897 0.00172 -0.00236 -0.00650 0.00663 29 4XZ -0.00161 0.00982 0.00093 -0.00058 0.00079 30 4YZ 0.00412 -0.00893 0.00325 0.00357 -0.02062 31 3 C 1S -0.00058 0.05802 -0.01864 -0.03477 -0.01130 32 2S 0.01447 -0.11048 0.02462 0.04180 0.03762 33 2PX 0.00345 0.02138 0.01887 0.15775 -0.02911 34 2PY 0.07824 -0.07858 0.04656 -0.20976 -0.05491 35 2PZ 0.04759 -0.00389 -0.00184 -0.12885 -0.03631 36 3S -0.01034 -0.53223 0.30057 0.60513 -0.08391 37 3PX -0.26920 0.18462 -0.08929 0.65777 -0.03452 38 3PY 0.34005 -0.71460 0.20181 -1.02119 -0.14155 39 3PZ 0.01905 -0.06264 0.07274 -0.59479 -0.43873 40 4XX 0.00408 0.00397 -0.00437 -0.00470 0.00319 41 4YY -0.00064 -0.00246 -0.00223 -0.00069 -0.00227 42 4ZZ -0.00293 0.01010 0.00200 0.00085 -0.00225 43 4XY -0.00897 0.00172 0.00236 0.00649 0.00665 44 4XZ 0.00161 -0.00982 0.00094 -0.00058 -0.00079 45 4YZ 0.00412 -0.00893 -0.00325 -0.00351 -0.02063 46 4 C 1S 0.01357 -0.08144 0.00855 -0.01351 -0.00884 47 2S -0.01509 0.15593 -0.01271 0.02837 0.00990 48 2PX 0.01892 -0.06568 0.04564 -0.04019 0.11709 49 2PY 0.02537 0.03853 -0.02354 0.10123 -0.06188 50 2PZ 0.03704 0.07642 -0.03238 0.09014 -0.09098 51 3S -0.07326 0.80294 -0.24621 0.49224 0.29421 52 3PX 0.09674 -0.45275 0.04787 -0.27266 0.33566 53 3PY 0.04509 0.40553 -0.14591 0.40630 -0.31566 54 3PZ 0.02027 0.68202 -0.06220 0.40961 -0.47977 55 4XX 0.00275 0.00136 0.00256 -0.00210 -0.00238 56 4YY 0.00810 -0.01527 -0.00033 -0.00931 -0.00676 57 4ZZ -0.00073 -0.00357 -0.00316 0.01509 0.00897 58 4XY 0.00094 -0.00451 0.00132 0.00568 0.00495 59 4XZ -0.00206 -0.00025 0.00112 -0.00852 0.00092 60 4YZ -0.00087 0.00605 -0.00086 0.00944 -0.00353 61 5 H 1S 0.00210 0.04002 -0.00956 0.03909 -0.01431 62 2S 0.01993 1.34341 0.25766 -0.77162 -0.67477 63 6 H 1S -0.00209 -0.04002 -0.00956 0.03903 0.01443 64 2S -0.01986 -1.34339 0.25784 -0.77353 0.67239 65 7 C 1S -0.05191 0.00386 0.04855 0.01482 0.01208 66 2S 0.07145 -0.03031 -0.09897 -0.03131 -0.03548 67 2PX -0.05301 -0.04201 0.06703 0.04147 0.02964 68 2PY -0.01396 0.02036 0.14942 0.03587 0.03109 69 2PZ -0.14405 -0.00064 0.03281 -0.03375 0.03700 70 3S 0.84139 0.21159 -0.67244 -0.15665 -0.05518 71 3PX 0.08797 -0.06382 0.07669 -0.00485 0.09251 72 3PY -0.06114 0.31895 0.25509 0.04179 0.19854 73 3PZ -0.42806 0.03402 0.02938 -0.02847 0.11204 74 4XX -0.00322 0.00275 0.00243 0.00302 0.00193 75 4YY -0.01198 0.00214 0.00277 -0.00133 -0.00172 76 4ZZ -0.00083 -0.00234 0.00044 0.00117 -0.00062 77 4XY 0.00185 0.00137 0.01313 0.00719 0.00074 78 4XZ 0.00345 -0.00008 -0.00096 -0.00146 -0.00572 79 4YZ 0.00719 -0.00171 -0.00855 -0.00371 -0.00259 80 8 H 1S -0.02918 0.00181 -0.02291 -0.00259 0.01254 81 2S -0.86394 0.15946 0.60035 0.08450 0.27158 82 9 C 1S 0.05191 -0.00385 0.04856 0.01488 -0.01204 83 2S -0.07145 0.03029 -0.09898 -0.03146 0.03538 84 2PX 0.05301 0.04204 0.06705 0.04159 -0.02950 85 2PY -0.01398 0.02033 -0.14945 -0.03597 0.03097 86 2PZ 0.14409 0.00063 0.03279 -0.03360 -0.03712 87 3S -0.84152 -0.21166 -0.67242 -0.15719 0.05465 88 3PX -0.08800 0.06387 0.07677 -0.00464 -0.09249 89 3PY -0.06127 0.31895 -0.25526 -0.04230 0.19842 90 3PZ 0.42815 -0.03398 0.02930 -0.02794 -0.11216 91 4XX 0.00322 -0.00275 0.00243 0.00302 -0.00193 92 4YY 0.01197 -0.00214 0.00277 -0.00134 0.00172 93 4ZZ 0.00084 0.00234 0.00044 0.00117 0.00063 94 4XY 0.00185 0.00137 -0.01313 -0.00719 0.00071 95 4XZ -0.00345 0.00008 -0.00096 -0.00148 0.00571 96 4YZ 0.00719 -0.00171 0.00855 0.00372 -0.00258 97 10 H 1S 0.02921 -0.00182 -0.02290 -0.00254 -0.01256 98 2S 0.86418 -0.15941 0.60041 0.08562 -0.27137 99 11 H 1S 0.00845 0.03282 -0.01910 0.00866 -0.02686 100 2S -0.36718 1.00396 -0.35771 0.93328 0.06666 101 12 H 1S -0.00845 -0.03282 -0.01909 0.00861 0.02688 102 2S 0.36716 -1.00403 -0.35738 0.93352 -0.06376 103 13 C 1S -0.09118 -0.02792 -0.00939 0.04442 0.05482 104 2S 0.06292 0.07104 0.00254 -0.02819 -0.06300 105 2PX 0.17534 0.00052 0.02548 0.09944 0.20164 106 2PY -0.03145 0.07779 0.01900 -0.03784 0.25412 107 2PZ 0.05795 -0.00878 -0.05156 -0.06845 0.02365 108 3S 1.81738 0.05418 0.24823 -0.98426 -0.90594 109 3PX 0.49525 0.16654 -0.04091 0.64262 0.81189 110 3PY -0.46504 0.46368 0.02929 -0.23570 1.08705 111 3PZ 0.37403 -0.19096 -0.10856 -0.64468 0.06220 112 4XX -0.00349 -0.00390 0.00460 0.00997 -0.00598 113 4YY -0.01318 -0.00021 -0.00162 -0.00173 0.02274 114 4ZZ -0.00485 -0.00575 -0.00570 0.00015 -0.00880 115 4XY 0.00358 0.00078 -0.00328 -0.00840 0.00647 116 4XZ 0.00232 0.00509 0.00017 -0.02498 -0.00654 117 4YZ 0.00325 -0.00258 0.00857 0.01164 -0.00218 118 14 H 1S 0.00073 -0.02880 -0.03634 -0.07058 -0.02603 119 2S -0.04343 -0.42280 -0.30455 -0.11666 0.15067 120 15 H 1S -0.00808 -0.01987 0.01888 -0.04149 -0.04928 121 2S -1.16685 -0.37624 -0.02332 -0.13507 -0.96417 122 16 C 1S 0.09118 0.02792 -0.00938 0.04460 -0.05469 123 2S -0.06291 -0.07104 0.00255 -0.02838 0.06292 124 2PX -0.17534 -0.00052 0.02546 0.10009 -0.20136 125 2PY -0.03147 0.07778 -0.01903 0.03716 0.25420 126 2PZ -0.05799 0.00879 -0.05159 -0.06829 -0.02384 127 3S -1.81729 -0.05410 0.24796 -0.98715 0.90294 128 3PX -0.49522 -0.16661 -0.04094 0.64531 -0.81006 129 3PY -0.46511 0.46363 -0.02953 0.23276 1.08764 130 3PZ -0.37418 0.19102 -0.10872 -0.64421 -0.06407 131 4XX 0.00349 0.00390 0.00459 0.00995 0.00601 132 4YY 0.01319 0.00021 -0.00162 -0.00166 -0.02274 133 4ZZ 0.00485 0.00575 -0.00570 0.00013 0.00880 134 4XY 0.00358 0.00078 0.00328 0.00838 0.00650 135 4XZ -0.00232 -0.00509 0.00018 -0.02500 0.00647 136 4YZ 0.00325 -0.00259 -0.00856 -0.01163 -0.00222 137 17 H 1S -0.00074 0.02879 -0.03635 -0.07063 0.02582 138 2S 0.04320 0.42279 -0.30473 -0.11567 -0.15099 139 18 H 1S 0.00809 0.01987 0.01887 -0.04164 0.04915 140 2S 1.16689 0.37620 -0.02325 -0.13821 0.96371 141 19 O 1S 0.00301 0.00578 0.03323 -0.00515 0.00179 142 2S -0.00955 -0.00169 -0.03137 0.02448 0.00489 143 2PX -0.00780 0.03866 0.16266 0.06667 0.05230 144 2PY -0.02377 -0.01753 -0.21560 -0.02128 -0.01309 145 2PZ 0.04722 -0.01213 -0.13278 -0.01047 -0.03865 146 3S -0.00449 -0.11752 -0.53497 0.00036 -0.04986 147 3PX 0.00146 0.06969 0.31829 0.08565 0.08181 148 3PY -0.00394 -0.06798 -0.47990 -0.03398 -0.04627 149 3PZ 0.07388 -0.01845 -0.23585 -0.02546 -0.07563 150 4XX -0.00325 0.00254 0.00765 -0.00205 0.00452 151 4YY -0.00283 -0.00024 0.01361 0.00676 0.00183 152 4ZZ 0.00685 0.00603 0.01907 0.00284 0.00112 153 4XY 0.00373 0.00213 -0.00368 -0.00088 0.00090 154 4XZ -0.00372 -0.00092 0.01160 0.00226 0.00076 155 4YZ -0.00212 -0.00105 0.00748 0.00186 -0.00035 156 20 O 1S -0.00302 -0.00577 0.03322 -0.00515 -0.00181 157 2S 0.00957 0.00168 -0.03136 0.02451 -0.00481 158 2PX 0.00776 -0.03861 0.16267 0.06684 -0.05207 159 2PY -0.02382 -0.01748 0.21562 0.02130 -0.01302 160 2PZ -0.04720 0.01211 -0.13276 -0.01060 0.03861 161 3S 0.00469 0.11735 -0.53481 0.00019 0.04986 162 3PX -0.00153 -0.06961 0.31832 0.08588 -0.08150 163 3PY -0.00406 -0.06786 0.47992 0.03412 -0.04615 164 3PZ -0.07385 0.01840 -0.23582 -0.02569 0.07552 165 4XX 0.00325 -0.00254 0.00765 -0.00203 -0.00452 166 4YY 0.00282 0.00025 0.01361 0.00677 -0.00180 167 4ZZ -0.00685 -0.00603 0.01906 0.00285 -0.00111 168 4XY 0.00372 0.00213 0.00368 0.00088 0.00091 169 4XZ 0.00372 0.00093 0.01160 0.00227 -0.00075 170 4YZ -0.00211 -0.00105 -0.00748 -0.00186 -0.00036 171 21 C 1S 0.00002 -0.00001 -0.11819 -0.00800 -0.00002 172 2S -0.00003 0.00002 0.18984 0.02423 0.00005 173 2PX -0.00005 0.00003 0.23624 0.03426 0.00006 174 2PY 0.02593 -0.03024 0.00000 0.00010 -0.05934 175 2PZ 0.00000 -0.00002 0.00888 -0.04428 -0.00007 176 3S -0.00020 0.00019 1.61126 0.09505 0.00021 177 3PX -0.00015 0.00013 0.92952 0.05224 0.00012 178 3PY -0.01409 -0.21544 -0.00002 0.00029 -0.20290 179 3PZ 0.00001 -0.00009 -0.10509 -0.11776 -0.00020 180 4XX 0.00000 0.00000 -0.00114 0.00294 0.00000 181 4YY 0.00000 0.00000 -0.02811 -0.00802 -0.00001 182 4ZZ 0.00000 0.00000 0.02831 0.00730 0.00001 183 4XY 0.00037 0.00227 0.00000 -0.00001 0.00526 184 4XZ 0.00000 0.00000 0.01327 0.00177 0.00000 185 4YZ -0.00531 -0.00119 0.00000 0.00000 0.00037 186 22 H 1S -0.00001 0.00000 0.04472 0.00891 0.00002 187 2S -0.00004 -0.00004 0.01740 -0.08204 -0.00012 188 23 H 1S -0.00001 0.00001 0.04827 0.02839 0.00005 189 2S 0.00007 0.00003 -0.49718 0.11689 0.00016 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32867 0.37585 1 1 C 1S 0.01995 0.04517 -0.06143 -0.01581 -0.01481 2 2S -0.01986 -0.05050 0.04015 0.03190 0.00785 3 2PX 0.03741 0.06470 0.03421 0.03043 -0.01095 4 2PY -0.06447 -0.19070 -0.04302 0.01174 -0.02406 5 2PZ -0.10278 0.02039 -0.14398 -0.04148 -0.04374 6 3S -0.47182 -1.31413 2.01153 0.39138 0.65597 7 3PX 0.21310 0.24065 0.29166 0.08904 0.06452 8 3PY -0.25094 -1.30169 -0.74297 0.15902 0.23444 9 3PZ -0.44801 -0.07480 -1.18431 -0.20486 -0.43592 10 4XX -0.00195 -0.00435 0.00309 -0.00270 -0.00744 11 4YY 0.01177 0.02230 0.00822 -0.00181 0.00673 12 4ZZ -0.00581 -0.01556 -0.02129 0.00652 0.00175 13 4XY -0.00185 0.00179 0.01163 -0.00157 0.00108 14 4XZ 0.00624 0.01613 -0.00158 0.00120 -0.01036 15 4YZ 0.00581 0.00176 -0.03135 -0.00041 0.00211 16 2 C 1S 0.02259 0.05271 0.05188 0.01301 0.00627 17 2S -0.02686 -0.06034 -0.04468 0.01096 0.06160 18 2PX -0.01658 -0.16499 0.06289 -0.05348 0.00465 19 2PY -0.02345 -0.03928 -0.12537 0.02927 0.00236 20 2PZ 0.05203 0.02397 -0.22904 -0.01012 0.01481 21 3S -0.61992 -1.30281 -1.51950 -0.39124 -0.48312 22 3PX 0.00436 -0.63324 0.41273 -0.00993 0.00154 23 3PY -0.09813 -0.09445 -0.87542 -0.10808 -0.31432 24 3PZ 0.12142 0.28345 -1.42309 -0.09598 -0.19178 25 4XX -0.00045 0.00791 -0.00035 -0.01061 -0.00651 26 4YY -0.01374 -0.01971 -0.00195 0.00875 0.00471 27 4ZZ 0.01529 0.01835 0.00956 0.00543 0.00785 28 4XY -0.01026 0.00893 -0.00473 -0.01042 0.01102 29 4XZ -0.00452 -0.01094 0.00359 -0.00040 -0.00052 30 4YZ 0.00072 -0.01670 0.01763 0.00294 0.00668 31 3 C 1S -0.02260 -0.05271 0.05188 -0.01302 -0.00626 32 2S 0.02687 0.06033 -0.04467 -0.01095 -0.06161 33 2PX 0.01663 0.16501 0.06288 0.05347 -0.00466 34 2PY -0.02354 -0.03925 0.12540 0.02927 0.00238 35 2PZ -0.05208 -0.02396 -0.22904 0.01016 -0.01486 36 3S 0.62014 1.30278 -1.51956 0.39135 0.48292 37 3PX -0.00412 0.63328 0.41261 0.00997 -0.00142 38 3PY -0.09859 -0.09429 0.87563 -0.10818 -0.31423 39 3PZ -0.12161 -0.28345 -1.42308 0.09609 0.19157 40 4XX 0.00045 -0.00791 -0.00035 0.01061 0.00651 41 4YY 0.01373 0.01972 -0.00194 -0.00875 -0.00471 42 4ZZ -0.01530 -0.01835 0.00956 -0.00543 -0.00785 43 4XY -0.01027 0.00892 0.00473 -0.01042 0.01102 44 4XZ 0.00452 0.01095 0.00359 0.00040 0.00053 45 4YZ 0.00072 -0.01670 -0.01763 0.00294 0.00668 46 4 C 1S -0.01996 -0.04517 -0.06143 0.01582 0.01481 47 2S 0.01987 0.05050 0.04014 -0.03190 -0.00786 48 2PX -0.03743 -0.06467 0.03420 -0.03043 0.01096 49 2PY -0.06445 -0.19071 0.04305 0.01174 -0.02407 50 2PZ 0.10283 -0.02041 -0.14398 0.04149 0.04373 51 3S 0.47199 1.31413 2.01162 -0.39156 -0.65569 52 3PX -0.21318 -0.24048 0.29150 -0.08910 -0.06450 53 3PY -0.25084 -1.30174 0.74310 0.15891 0.23451 54 3PZ 0.44820 0.07466 -1.18434 0.20498 0.43579 55 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 56 4YY -0.01177 -0.02229 0.00822 0.00181 -0.00672 57 4ZZ 0.00581 0.01556 -0.02128 -0.00652 -0.00175 58 4XY -0.00184 0.00179 -0.01163 -0.00157 0.00108 59 4XZ -0.00625 -0.01613 -0.00159 -0.00121 0.01036 60 4YZ 0.00581 0.00175 0.03135 -0.00041 0.00212 61 5 H 1S -0.02293 -0.06791 0.08769 -0.00285 0.02645 62 2S 0.45942 -0.17250 0.19511 0.12659 0.18597 63 6 H 1S 0.02294 0.06791 0.08769 0.00284 -0.02644 64 2S -0.45979 0.17253 0.19512 -0.12661 -0.18596 65 7 C 1S 0.04397 -0.01574 -0.00554 -0.01645 0.10929 66 2S -0.08046 0.02065 0.02752 -0.02446 -0.10566 67 2PX 0.05160 -0.03567 -0.00338 0.14074 0.11455 68 2PY -0.00204 0.01255 0.01336 0.23686 -0.16474 69 2PZ 0.11186 -0.08273 -0.03870 -0.09508 -0.24876 70 3S -0.76715 0.31126 0.13437 1.23594 -2.60527 71 3PX -0.10680 0.13949 0.05302 0.67965 1.08491 72 3PY -0.16423 0.05985 -0.08657 1.77557 -1.84308 73 3PZ 0.44614 -0.23757 -0.00795 -0.36187 -1.04341 74 4XX 0.00363 -0.00040 0.00157 0.00172 -0.01134 75 4YY 0.00764 -0.00533 0.00593 -0.02372 0.02631 76 4ZZ -0.00130 -0.00168 -0.00284 0.00711 -0.00870 77 4XY -0.00036 -0.00089 -0.00608 -0.00492 0.00248 78 4XZ -0.00694 0.00197 -0.00531 -0.01626 -0.01081 79 4YZ -0.00414 0.00114 -0.00177 -0.00045 0.00496 80 8 H 1S 0.03618 -0.02345 0.00051 0.04909 0.07988 81 2S 0.69423 -0.35900 -0.21813 0.30153 -1.11717 82 9 C 1S -0.04397 0.01574 -0.00553 0.01645 -0.10929 83 2S 0.08046 -0.02065 0.02751 0.02448 0.10566 84 2PX -0.05160 0.03568 -0.00339 -0.14074 -0.11455 85 2PY -0.00203 0.01254 -0.01332 0.23687 -0.16475 86 2PZ -0.11190 0.08274 -0.03872 0.09513 0.24874 87 3S 0.76718 -0.31128 0.13405 -1.23601 2.60527 88 3PX 0.10679 -0.13949 0.05306 -0.67959 -1.08493 89 3PY -0.16414 0.05982 0.08689 1.77550 -1.84322 90 3PZ -0.44624 0.23760 -0.00801 0.36212 1.04309 91 4XX -0.00363 0.00040 0.00157 -0.00172 0.01134 92 4YY -0.00763 0.00533 0.00593 0.02372 -0.02631 93 4ZZ 0.00130 0.00168 -0.00284 -0.00711 0.00871 94 4XY -0.00037 -0.00089 0.00608 -0.00492 0.00248 95 4XZ 0.00694 -0.00197 -0.00531 0.01626 0.01081 96 4YZ -0.00414 0.00114 0.00177 -0.00045 0.00496 97 10 H 1S -0.03618 0.02344 0.00051 -0.04910 -0.07987 98 2S -0.69437 0.35904 -0.21830 -0.30147 1.11707 99 11 H 1S 0.06994 0.07947 -0.02800 -0.03990 -0.00380 100 2S 0.00785 -0.10520 -0.41952 -0.12467 0.15015 101 12 H 1S -0.06993 -0.07948 -0.02800 0.03990 0.00380 102 2S -0.00737 0.10514 -0.41950 0.12468 -0.15016 103 13 C 1S 0.01094 0.01792 0.01192 0.00336 -0.00384 104 2S -0.00008 -0.02395 -0.00977 0.00580 0.01644 105 2PX 0.12721 0.09750 0.00802 -0.07066 -0.00513 106 2PY -0.19875 -0.14029 -0.07223 -0.04719 0.02480 107 2PZ 0.18133 -0.24951 -0.03179 0.02269 -0.02769 108 3S -0.25306 -0.27016 -0.49716 -0.19212 -0.07193 109 3PX 0.65367 0.41292 0.11300 -0.05740 -0.02041 110 3PY -0.70992 -0.52211 -0.29481 -0.22121 0.12656 111 3PZ 0.61566 -1.00780 0.12927 0.02507 -0.17226 112 4XX 0.00762 -0.00338 -0.00197 -0.01236 -0.00457 113 4YY -0.01257 -0.00850 0.01260 -0.00219 0.00102 114 4ZZ 0.01054 0.01302 -0.01021 0.01119 -0.00075 115 4XY 0.00379 0.00258 -0.02351 -0.00266 0.00149 116 4XZ -0.00331 -0.01072 0.00382 -0.00301 0.00017 117 4YZ 0.00446 -0.00441 0.00493 0.00142 0.00077 118 14 H 1S 0.06264 0.00501 -0.03235 0.04676 -0.00194 119 2S 1.30613 -0.62461 0.18523 0.23517 -0.19377 120 15 H 1S -0.00579 -0.01384 -0.04456 -0.02867 -0.01233 121 2S -0.47103 0.15893 0.07152 0.25758 0.02318 122 16 C 1S -0.01092 -0.01793 0.01192 -0.00336 0.00384 123 2S 0.00007 0.02396 -0.00977 -0.00579 -0.01644 124 2PX -0.12715 -0.09748 0.00802 0.07066 0.00513 125 2PY -0.19875 -0.14032 0.07222 -0.04719 0.02482 126 2PZ -0.18135 0.24949 -0.03180 -0.02269 0.02770 127 3S 0.25266 0.27019 -0.49712 0.19216 0.07187 128 3PX -0.65329 -0.41287 0.11293 0.05739 0.02040 129 3PY -0.70989 -0.52225 0.29476 -0.22122 0.12657 130 3PZ -0.61591 1.00776 0.12924 -0.02512 0.17228 131 4XX -0.00761 0.00338 -0.00197 0.01236 0.00457 132 4YY 0.01256 0.00850 0.01261 0.00219 -0.00102 133 4ZZ -0.01054 -0.01302 -0.01021 -0.01119 0.00075 134 4XY 0.00378 0.00258 0.02351 -0.00267 0.00149 135 4XZ 0.00330 0.01072 0.00383 0.00301 -0.00017 136 4YZ 0.00446 -0.00441 -0.00493 0.00142 0.00077 137 17 H 1S -0.06265 -0.00501 -0.03235 -0.04676 0.00194 138 2S -1.30608 0.62458 0.18512 -0.23521 0.19379 139 18 H 1S 0.00577 0.01385 -0.04456 0.02868 0.01232 140 2S 0.47095 -0.15891 0.07151 -0.25757 -0.02318 141 19 O 1S -0.00148 -0.00156 0.00071 -0.02052 -0.03944 142 2S 0.01865 -0.01698 -0.00101 0.05547 0.02452 143 2PX 0.00888 -0.00540 0.00416 0.21012 0.19610 144 2PY 0.03113 0.00188 -0.01645 -0.07453 0.00619 145 2PZ -0.03826 0.00243 -0.01077 -0.13829 -0.12039 146 3S -0.05968 0.10211 -0.02478 0.19572 0.93444 147 3PX -0.05482 0.04174 -0.00464 0.50968 0.38662 148 3PY 0.02177 -0.00087 0.00414 -0.20641 0.29360 149 3PZ -0.02752 -0.00809 -0.00106 -0.33756 -0.26318 150 4XX 0.00186 -0.00650 -0.00257 0.00338 -0.01617 151 4YY 0.00868 -0.00745 0.00171 -0.00974 -0.00150 152 4ZZ -0.00263 -0.00356 0.00178 0.00277 -0.02686 153 4XY -0.00533 -0.00117 0.00085 0.02203 -0.02847 154 4XZ 0.00537 -0.00134 0.00107 0.00176 -0.01163 155 4YZ 0.00365 -0.00513 -0.00050 -0.01349 0.00895 156 20 O 1S 0.00148 0.00156 0.00070 0.02052 0.03944 157 2S -0.01864 0.01699 -0.00101 -0.05548 -0.02452 158 2PX -0.00886 0.00541 0.00416 -0.21012 -0.19609 159 2PY 0.03112 0.00189 0.01645 -0.07453 0.00619 160 2PZ 0.03828 -0.00243 -0.01077 0.13828 0.12038 161 3S 0.05972 -0.10213 -0.02472 -0.19578 -0.93447 162 3PX 0.05485 -0.04173 -0.00464 -0.50966 -0.38658 163 3PY 0.02175 -0.00085 -0.00418 -0.20641 0.29360 164 3PZ 0.02753 0.00809 -0.00106 0.33750 0.26320 165 4XX -0.00186 0.00650 -0.00257 -0.00338 0.01617 166 4YY -0.00868 0.00745 0.00171 0.00974 0.00150 167 4ZZ 0.00263 0.00356 0.00178 -0.00277 0.02686 168 4XY -0.00533 -0.00117 -0.00085 0.02203 -0.02847 169 4XZ -0.00538 0.00134 0.00106 -0.00175 0.01163 170 4YZ 0.00365 -0.00513 0.00050 -0.01348 0.00894 171 21 C 1S 0.00000 0.00000 -0.00291 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00490 0.00000 0.00000 173 2PX 0.00001 0.00000 0.00337 0.00000 0.00000 174 2PY -0.02140 -0.00190 0.00001 -0.03257 -0.34541 175 2PZ -0.00001 0.00000 -0.00928 -0.00001 -0.00002 176 3S -0.00004 0.00003 0.02545 0.00009 0.00006 177 3PX -0.00001 0.00001 0.04979 0.00006 0.00005 178 3PY 0.08068 -0.01692 -0.00003 -0.94181 0.13291 179 3PZ -0.00001 -0.00001 -0.02528 -0.00008 -0.00002 180 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 183 4XY -0.00121 -0.00071 0.00000 0.01231 0.02169 184 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 185 4YZ 0.00467 0.00091 0.00000 0.00449 -0.00612 186 22 H 1S 0.00000 0.00000 0.00936 0.00000 0.00001 187 2S 0.00000 -0.00001 0.00359 -0.00001 -0.00001 188 23 H 1S 0.00001 0.00000 0.00405 0.00000 0.00000 189 2S 0.00004 0.00000 0.02603 0.00000 0.00001 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S 0.09086 -0.00823 0.03934 -0.01128 -0.00342 2 2S -0.02617 -0.05820 -0.01518 -0.16095 -0.30051 3 2PX -0.08714 0.17995 -0.01924 0.17623 -0.01684 4 2PY -0.17883 0.04517 0.21591 -0.25581 0.10616 5 2PZ 0.06271 0.12355 0.19491 -0.07024 0.17613 6 3S -3.40741 0.14711 -1.77267 0.42108 0.32187 7 3PX -0.60470 -0.14802 -0.49544 -0.19963 0.03220 8 3PY -2.40451 -0.16144 1.52094 0.30065 -0.17422 9 3PZ 1.28347 -0.14831 2.38747 0.03182 -0.18752 10 4XX -0.00366 0.00115 -0.00032 0.00930 0.00716 11 4YY 0.01032 0.00335 -0.02151 -0.05326 -0.02521 12 4ZZ -0.00674 -0.02076 0.01181 0.00060 -0.04693 13 4XY 0.00265 0.00772 0.00232 -0.00504 0.00581 14 4XZ 0.00371 0.00284 0.00768 0.00927 0.02640 15 4YZ -0.01067 -0.01670 -0.00623 0.02106 -0.00615 16 2 C 1S -0.07624 0.00678 -0.04853 0.01038 -0.00189 17 2S 0.06357 -0.11354 -0.00605 0.03888 -0.02980 18 2PX 0.08875 0.10277 -0.12976 -0.14262 0.01788 19 2PY 0.12640 -0.06459 0.06708 0.04982 0.03007 20 2PZ -0.16752 -0.08948 0.11056 0.09106 -0.30093 21 3S 2.15779 -0.01148 2.35276 -0.27964 -0.19117 22 3PX 0.72256 -0.04359 -0.78407 0.34858 -0.10210 23 3PY 1.79915 0.04496 1.08187 -0.25081 -0.14275 24 3PZ -0.25980 0.15653 2.28352 -0.26754 0.48187 25 4XX -0.00392 -0.01018 0.01327 -0.00327 0.02659 26 4YY -0.00238 0.00729 0.00984 -0.00008 -0.00479 27 4ZZ 0.01308 -0.00746 -0.02340 0.01635 -0.01567 28 4XY -0.00539 -0.00749 0.00470 -0.01587 0.01495 29 4XZ -0.00925 0.01511 -0.01107 0.01680 0.00323 30 4YZ -0.01644 -0.01782 -0.01281 0.02505 -0.02606 31 3 C 1S 0.07624 0.00676 0.04854 0.01034 -0.00191 32 2S -0.06355 -0.11356 0.00604 0.03891 -0.02977 33 2PX -0.08878 0.10269 0.12970 -0.14272 0.01782 34 2PY 0.12635 0.06459 0.06708 -0.04991 -0.03007 35 2PZ 0.16752 -0.08943 -0.11062 0.09109 -0.30091 36 3S -2.15781 -0.01050 -2.35295 -0.27802 -0.19046 37 3PX -0.72277 -0.04408 0.78403 0.34811 -0.10221 38 3PY 1.79900 -0.04534 1.08228 0.25005 0.14229 39 3PZ 0.25991 0.15766 -2.28332 -0.26590 0.48252 40 4XX 0.00392 -0.01018 -0.01327 -0.00326 0.02660 41 4YY 0.00238 0.00730 -0.00983 -0.00006 -0.00480 42 4ZZ -0.01308 -0.00747 0.02341 0.01633 -0.01567 43 4XY -0.00539 0.00748 0.00470 0.01586 -0.01495 44 4XZ 0.00925 0.01511 0.01109 0.01680 0.00322 45 4YZ -0.01644 0.01783 -0.01281 -0.02504 0.02607 46 4 C 1S -0.09086 -0.00822 -0.03935 -0.01125 -0.00340 47 2S 0.02615 -0.05819 0.01499 -0.16097 -0.30052 48 2PX 0.08716 0.17997 0.01943 0.17618 -0.01686 49 2PY -0.17879 -0.04528 0.21605 0.25569 -0.10623 50 2PZ -0.06273 0.12363 -0.19483 -0.07007 0.17618 51 3S 3.40744 0.14659 1.77293 0.41970 0.32118 52 3PX 0.60499 -0.14824 0.49496 -0.19998 0.03200 53 3PY -2.40434 0.16045 1.52108 -0.30156 0.17395 54 3PZ -1.28368 -0.14725 -2.38739 0.03349 -0.18675 55 4XX 0.00366 0.00116 0.00033 0.00930 0.00716 56 4YY -0.01032 0.00333 0.02147 -0.05328 -0.02522 57 4ZZ 0.00674 -0.02075 -0.01183 0.00061 -0.04692 58 4XY 0.00265 -0.00772 0.00231 0.00505 -0.00580 59 4XZ -0.00371 0.00284 -0.00767 0.00929 0.02640 60 4YZ -0.01068 0.01671 -0.00623 -0.02106 0.00616 61 5 H 1S 0.04303 -0.00057 0.03501 -0.10837 -0.10302 62 2S -0.99324 -0.08091 -0.48808 -0.02936 -0.04155 63 6 H 1S -0.04303 -0.00057 -0.03511 -0.10836 -0.10299 64 2S 0.99324 -0.08106 0.48800 -0.02976 -0.04176 65 7 C 1S 0.01374 -0.00814 0.01267 0.00985 0.01873 66 2S -0.03207 -0.19205 -0.08239 0.04571 -0.10559 67 2PX 0.05427 -0.08915 0.13654 -0.15310 0.04676 68 2PY 0.01519 -0.31211 0.03317 0.03254 0.15512 69 2PZ -0.00712 0.19945 -0.03010 -0.18407 -0.25126 70 3S -0.22172 0.04043 0.02820 -0.00049 0.07822 71 3PX -0.07279 0.10072 -0.13410 0.26864 -0.00662 72 3PY -0.00499 0.39988 0.15575 -0.11770 -0.13893 73 3PZ 0.00631 -0.28622 0.04611 0.14209 0.28006 74 4XX -0.00093 0.01306 -0.01043 0.01253 -0.01139 75 4YY -0.00051 -0.06763 -0.00206 0.00047 -0.00391 76 4ZZ 0.00005 0.01000 0.00934 0.00677 0.01965 77 4XY 0.00125 0.00023 0.00383 -0.00750 0.01783 78 4XZ -0.00356 0.03392 -0.00251 -0.01448 -0.01266 79 4YZ -0.00073 0.00279 -0.00340 0.01021 -0.00186 80 8 H 1S 0.02028 -0.12546 0.04238 0.08171 0.11492 81 2S 0.14683 0.00101 0.22671 -0.14826 0.09046 82 9 C 1S -0.01374 -0.00812 -0.01266 0.00985 0.01874 83 2S 0.03211 -0.19206 0.08234 0.04562 -0.10563 84 2PX -0.05428 -0.08905 -0.13670 -0.15301 0.04678 85 2PY 0.01515 0.31210 0.03321 -0.03256 -0.15507 86 2PZ 0.00710 0.19946 0.03002 -0.18409 -0.25125 87 3S 0.22171 0.04027 -0.02822 -0.00035 0.07829 88 3PX 0.07284 0.10068 0.13439 0.26856 -0.00661 89 3PY -0.00494 -0.39986 0.15572 0.11757 0.13889 90 3PZ -0.00628 -0.28636 -0.04607 0.14222 0.28011 91 4XX 0.00092 0.01305 0.01044 0.01253 -0.01140 92 4YY 0.00052 -0.06762 0.00204 0.00046 -0.00391 93 4ZZ -0.00005 0.01001 -0.00933 0.00677 0.01965 94 4XY 0.00125 -0.00023 0.00384 0.00750 -0.01783 95 4XZ 0.00355 0.03391 0.00250 -0.01448 -0.01265 96 4YZ -0.00073 -0.00281 -0.00341 -0.01020 0.00186 97 10 H 1S -0.02025 -0.12541 -0.04234 0.08173 0.11493 98 2S -0.14687 0.00100 -0.22683 -0.14808 0.09055 99 11 H 1S 0.08706 0.05098 -0.03836 -0.01639 -0.04427 100 2S -0.73445 0.00400 -0.27729 -0.04334 -0.05317 101 12 H 1S -0.08707 0.05094 0.03838 -0.01641 -0.04427 102 2S 0.73451 0.00393 0.27729 -0.04357 -0.05329 103 13 C 1S -0.05513 -0.00113 -0.01134 0.00270 0.00002 104 2S -0.01997 -0.05976 0.00336 -0.03141 -0.02586 105 2PX -0.10090 0.13087 0.11115 0.09585 -0.10963 106 2PY 0.03743 0.13590 -0.20408 -0.18388 0.18496 107 2PZ 0.04930 0.07617 -0.06181 -0.08309 -0.07395 108 3S 1.77129 0.12267 0.10761 -0.00971 0.18510 109 3PX -1.19936 -0.12368 0.31831 -0.10223 0.06928 110 3PY -0.28965 -0.11873 -1.16079 0.16177 -0.20090 111 3PZ 1.29969 -0.12794 0.01348 0.13425 0.09838 112 4XX -0.01214 0.02857 0.02014 -0.00501 -0.00667 113 4YY 0.00251 -0.02827 -0.00834 0.02649 -0.03810 114 4ZZ 0.00424 -0.01171 -0.01228 -0.02124 0.04464 115 4XY -0.00208 0.01470 -0.00866 0.00408 -0.02390 116 4XZ 0.02779 0.00252 0.00737 0.01476 -0.02430 117 4YZ -0.00110 0.01623 0.00117 -0.00475 -0.00337 118 14 H 1S 0.06896 -0.07656 -0.05931 -0.02480 0.12950 119 2S 0.25755 -0.03264 0.21482 0.05783 -0.04964 120 15 H 1S 0.04493 0.11382 0.06262 0.00734 -0.11363 121 2S 0.28598 -0.09331 -0.03041 -0.03074 0.04431 122 16 C 1S 0.05513 -0.00113 0.01134 0.00269 0.00001 123 2S 0.01997 -0.05976 -0.00342 -0.03140 -0.02587 124 2PX 0.10087 0.13096 -0.11103 0.09589 -0.10958 125 2PY 0.03744 -0.13578 -0.20413 0.18404 -0.18491 126 2PZ -0.04931 0.07612 0.06178 -0.08312 -0.07397 127 3S -1.77135 0.12260 -0.10748 -0.00957 0.18523 128 3PX 1.19943 -0.12347 -0.31825 -0.10205 0.06930 129 3PY -0.28935 0.11929 -1.16081 -0.16097 0.20124 130 3PZ -1.29975 -0.12806 -0.01352 0.13432 0.09850 131 4XX 0.01214 0.02858 -0.02012 -0.00500 -0.00667 132 4YY -0.00252 -0.02828 0.00832 0.02649 -0.03809 133 4ZZ -0.00424 -0.01172 0.01227 -0.02125 0.04464 134 4XY -0.00208 -0.01468 -0.00867 -0.00408 0.02391 135 4XZ -0.02779 0.00252 -0.00736 0.01477 -0.02430 136 4YZ -0.00111 -0.01623 0.00117 0.00476 0.00336 137 17 H 1S -0.06895 -0.07659 0.05930 -0.02484 0.12949 138 2S -0.25757 -0.03259 -0.21481 0.05799 -0.04953 139 18 H 1S -0.04495 0.11384 -0.06257 0.00739 -0.11361 140 2S -0.28596 -0.09334 0.03035 -0.03073 0.04432 141 19 O 1S -0.00431 0.01240 -0.00557 -0.00026 -0.00861 142 2S 0.03215 -0.00216 0.01300 0.08492 0.06227 143 2PX 0.06333 -0.10441 0.05496 -0.05982 -0.02799 144 2PY -0.01036 0.06618 -0.01692 0.04711 0.10930 145 2PZ -0.00577 0.02803 -0.03823 -0.08028 -0.14347 146 3S -0.00765 -0.31774 0.07889 -0.41185 -0.20956 147 3PX 0.03928 0.07198 0.01410 -0.03379 -0.02314 148 3PY -0.00046 -0.28072 0.00108 -0.14215 -0.05484 149 3PZ -0.02362 0.03023 -0.01581 -0.09145 -0.03179 150 4XX 0.00493 0.03484 0.00568 0.01420 -0.00663 151 4YY 0.01062 -0.06146 0.00713 -0.01550 -0.00576 152 4ZZ 0.00236 0.03797 -0.01301 0.04761 0.01190 153 4XY -0.00460 0.02823 -0.02218 0.02602 0.00350 154 4XZ -0.00106 0.00412 0.00738 0.01173 0.03731 155 4YZ 0.00453 -0.01169 0.01164 -0.00596 0.00326 156 20 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 157 2S -0.03215 -0.00215 -0.01293 0.08494 0.06225 158 2PX -0.06333 -0.10437 -0.05506 -0.05977 -0.02798 159 2PY -0.01036 -0.06618 -0.01701 -0.04709 -0.10925 160 2PZ 0.00575 0.02799 0.03814 -0.08032 -0.14349 161 3S 0.00766 -0.31767 -0.07939 -0.41189 -0.20948 162 3PX -0.03929 0.07204 -0.01407 -0.03378 -0.02318 163 3PY -0.00049 0.28071 0.00133 0.14218 0.05483 164 3PZ 0.02360 0.03023 0.01574 -0.09144 -0.03178 165 4XX -0.00494 0.03484 -0.00566 0.01421 -0.00663 166 4YY -0.01062 -0.06146 -0.00718 -0.01549 -0.00576 167 4ZZ -0.00236 0.03797 0.01307 0.04760 0.01190 168 4XY -0.00460 -0.02823 -0.02222 -0.02600 -0.00349 169 4XZ 0.00106 0.00412 -0.00737 0.01173 0.03730 170 4YZ 0.00453 0.01167 0.01164 0.00594 -0.00327 171 21 C 1S 0.00000 0.00507 0.00000 0.00298 0.01419 172 2S 0.00000 -0.28773 -0.00017 -0.24093 -0.11609 173 2PX -0.00001 -0.37678 -0.00030 -0.46274 -0.23486 174 2PY -0.07963 0.00002 -0.21610 0.00007 0.00009 175 2PZ -0.00002 0.16372 0.00000 -0.04644 -0.07760 176 3S 0.00000 0.77691 0.00043 0.56223 0.14343 177 3PX 0.00002 0.81106 0.00067 1.06140 0.33916 178 3PY 0.00702 0.00003 0.25588 -0.00004 -0.00014 179 3PZ 0.00003 -0.35861 0.00000 0.13598 0.27212 180 4XX 0.00000 -0.02731 0.00000 0.00531 0.01895 181 4YY 0.00000 0.04092 0.00002 0.01631 0.01107 182 4ZZ 0.00000 -0.00172 -0.00001 -0.02062 -0.01367 183 4XY 0.00517 0.00000 0.01082 -0.00001 -0.00001 184 4XZ 0.00000 0.00234 0.00002 0.03194 0.00194 185 4YZ -0.00291 0.00000 0.00304 0.00000 0.00000 186 22 H 1S 0.00001 -0.00251 0.00009 0.19723 0.08020 187 2S 0.00001 0.02737 0.00010 0.20378 0.12774 188 23 H 1S -0.00001 0.03606 -0.00001 -0.06194 -0.02969 189 2S -0.00001 0.02046 -0.00002 -0.03639 -0.12337 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53410 0.54682 0.57017 0.57365 1 1 C 1S -0.00563 0.00197 -0.00158 -0.01611 -0.03649 2 2S 0.24043 0.12050 0.02487 0.08114 -0.12739 3 2PX 0.24225 0.12703 -0.08497 0.17299 -0.16626 4 2PY 0.09150 0.12654 -0.01586 -0.25055 0.29891 5 2PZ -0.05660 0.02615 -0.08680 -0.04493 0.04124 6 3S -0.30107 -0.10692 0.15458 -0.03456 0.75120 7 3PX -0.16675 -0.13501 0.20818 -0.08718 0.26192 8 3PY -0.12928 -0.17926 -0.16470 0.26665 -0.29096 9 3PZ 0.14542 -0.02263 -0.23861 -0.02206 -0.61186 10 4XX -0.00140 -0.00624 0.00006 0.00761 0.02764 11 4YY 0.04610 0.03434 0.00232 -0.01839 -0.06993 12 4ZZ -0.01634 0.00037 0.00635 0.00428 -0.01066 13 4XY 0.00379 0.00183 0.00230 0.02933 0.00356 14 4XZ 0.00864 0.01230 0.00540 -0.01520 0.02860 15 4YZ 0.03571 0.00753 0.00002 -0.03007 -0.00755 16 2 C 1S 0.00180 0.00641 0.01238 0.03624 -0.00186 17 2S 0.08205 0.08047 -0.01306 -0.00523 -0.09635 18 2PX 0.14742 -0.04205 -0.06970 0.05096 -0.06576 19 2PY 0.00076 0.05710 -0.00177 -0.18364 0.07604 20 2PZ 0.09223 -0.06527 -0.01908 0.08083 -0.33009 21 3S 0.22424 -0.11351 -0.40045 0.12299 -0.98697 22 3PX -0.20503 0.20546 0.15658 -0.10529 0.16687 23 3PY 0.25362 -0.02766 -0.21107 0.22026 -0.74806 24 3PZ -0.09968 0.20480 -0.23158 -0.34084 0.27232 25 4XX 0.01059 0.00344 -0.00585 -0.03070 0.03510 26 4YY -0.03744 0.00004 0.00460 0.05799 -0.03432 27 4ZZ 0.04554 0.02365 0.00109 0.01569 -0.03991 28 4XY 0.02720 0.00450 -0.01740 0.03785 -0.04095 29 4XZ -0.03809 -0.01301 0.00015 -0.04592 0.04317 30 4YZ -0.00365 -0.02368 0.00347 0.01377 0.00831 31 3 C 1S 0.00179 0.00641 -0.01238 0.03623 0.00192 32 2S 0.08203 0.08048 0.01308 -0.00544 0.09625 33 2PX 0.14743 -0.04207 0.06966 0.05101 0.06595 34 2PY -0.00074 -0.05711 -0.00181 0.18353 0.07635 35 2PZ 0.09226 -0.06530 0.01903 0.08035 0.33027 36 3S 0.22461 -0.11358 0.40034 0.12154 0.98728 37 3PX -0.20510 0.20550 -0.15644 -0.10524 -0.16712 38 3PY -0.25387 0.02771 -0.21098 -0.21907 -0.74834 39 3PZ -0.09956 0.20487 0.23167 -0.34052 -0.27295 40 4XX 0.01060 0.00344 0.00586 -0.03064 -0.03514 41 4YY -0.03745 0.00004 -0.00460 0.05791 0.03440 42 4ZZ 0.04554 0.02365 -0.00109 0.01561 0.03993 43 4XY -0.02719 -0.00449 -0.01740 -0.03781 -0.04101 44 4XZ -0.03810 -0.01301 -0.00014 -0.04584 -0.04323 45 4YZ 0.00364 0.02368 0.00348 -0.01378 0.00828 46 4 C 1S -0.00563 0.00197 0.00158 -0.01617 0.03646 47 2S 0.24043 0.12049 -0.02491 0.08090 0.12745 48 2PX 0.24228 0.12704 0.08488 0.17280 0.16663 49 2PY -0.09146 -0.12654 -0.01590 0.25009 0.29939 50 2PZ -0.05658 0.02614 0.08682 -0.04477 -0.04124 51 3S -0.30133 -0.10693 -0.15448 -0.03325 -0.75119 52 3PX -0.16685 -0.13502 -0.20810 -0.08679 -0.26209 53 3PY 0.12917 0.17926 -0.16468 -0.26622 -0.29156 54 3PZ 0.14568 -0.02261 0.23856 -0.02319 0.61176 55 4XX -0.00140 -0.00623 -0.00006 0.00767 -0.02763 56 4YY 0.04611 0.03434 -0.00232 -0.01852 0.06988 57 4ZZ -0.01634 0.00037 -0.00635 0.00426 0.01067 58 4XY -0.00379 -0.00184 0.00231 -0.02933 0.00350 59 4XZ 0.00865 0.01230 -0.00540 -0.01517 -0.02862 60 4YZ -0.03570 -0.00752 0.00002 0.03008 -0.00749 61 5 H 1S -0.12793 -0.05377 0.01341 0.12761 -0.16203 62 2S 0.09601 0.02646 0.10861 -0.04070 0.09921 63 6 H 1S -0.12793 -0.05377 -0.01342 0.12733 0.16223 64 2S 0.09594 0.02646 -0.10863 -0.04052 -0.09930 65 7 C 1S 0.01560 -0.00732 -0.05308 0.00443 -0.01016 66 2S 0.06300 0.23117 0.12354 0.14759 -0.21232 67 2PX 0.21088 -0.38931 -0.16948 0.11884 -0.05102 68 2PY 0.15267 0.00981 0.03923 -0.07942 0.12204 69 2PZ 0.00135 -0.07388 0.09133 0.01560 -0.24520 70 3S 0.01018 -0.29976 1.13733 -0.45027 0.77793 71 3PX -0.16772 0.49291 -0.11953 -0.18217 -0.01631 72 3PY -0.29016 0.00552 0.91177 0.28418 0.03925 73 3PZ -0.11901 0.05446 0.34781 -0.00840 0.69120 74 4XX 0.00590 -0.01554 -0.01096 -0.02034 0.00932 75 4YY 0.01910 0.03915 0.00176 0.01235 -0.02745 76 4ZZ 0.00676 -0.00919 -0.00146 0.03424 -0.00807 77 4XY 0.01447 -0.04169 0.01513 0.02008 0.00521 78 4XZ -0.01460 -0.00765 0.02099 -0.00391 -0.00569 79 4YZ -0.01267 0.03251 -0.01288 0.03676 0.00160 80 8 H 1S -0.02057 0.11915 -0.06599 0.15083 -0.02217 81 2S -0.14219 -0.07763 0.44081 0.11694 0.13779 82 9 C 1S 0.01561 -0.00734 0.05308 0.00440 0.01017 83 2S 0.06300 0.23113 -0.12345 0.14725 0.21247 84 2PX 0.21092 -0.38931 0.16932 0.11887 0.05118 85 2PY -0.15264 -0.00988 0.03920 0.07901 0.12216 86 2PZ 0.00135 -0.07387 -0.09136 0.01512 0.24513 87 3S 0.00985 -0.29929 -1.13743 -0.44917 -0.77868 88 3PX -0.16772 0.49283 0.11977 -0.18242 0.01591 89 3PY 0.29031 -0.00573 0.91188 -0.28397 0.03877 90 3PZ -0.11916 0.05465 -0.34762 -0.00738 -0.69112 91 4XX 0.00589 -0.01553 0.01096 -0.02031 -0.00936 92 4YY 0.01911 0.03914 -0.00174 0.01227 0.02746 93 4ZZ 0.00676 -0.00920 0.00145 0.03423 0.00812 94 4XY -0.01446 0.04169 0.01514 -0.02008 0.00517 95 4XZ -0.01461 -0.00764 -0.02099 -0.00393 0.00569 96 4YZ 0.01267 -0.03250 -0.01289 -0.03676 0.00155 97 10 H 1S -0.02056 0.11913 0.06602 0.15074 0.02235 98 2S -0.14228 -0.07746 -0.44079 0.11706 -0.13749 99 11 H 1S -0.12421 -0.02840 -0.01481 0.33744 0.17984 100 2S 0.21041 0.09012 0.04626 -0.05272 0.22140 101 12 H 1S -0.12422 -0.02840 0.01481 0.33776 -0.17929 102 2S 0.21034 0.09013 -0.04632 -0.05237 -0.22157 103 13 C 1S -0.00371 -0.00176 0.00776 -0.00967 -0.00365 104 2S 0.16900 0.03773 -0.02050 0.09800 0.18368 105 2PX -0.24020 0.03386 -0.04979 -0.27589 -0.23652 106 2PY -0.06811 0.12026 0.04403 0.26255 -0.02318 107 2PZ 0.31595 0.21604 0.03901 0.08050 0.24412 108 3S -0.22594 -0.07151 -0.06307 -0.35825 -0.84437 109 3PX 0.27792 -0.07972 0.11513 0.36286 0.57268 110 3PY 0.09035 -0.17316 0.08164 -0.35900 0.36776 111 3PZ -0.34671 -0.29596 -0.08850 -0.02438 -0.63981 112 4XX 0.00585 0.04767 -0.01009 0.00005 0.01471 113 4YY 0.03996 -0.01686 0.00312 -0.02774 -0.00237 114 4ZZ -0.01975 -0.02367 0.00547 0.01840 -0.00923 115 4XY -0.00558 0.01682 0.00019 0.01246 0.00699 116 4XZ -0.02069 0.00016 -0.00985 0.00231 0.00234 117 4YZ 0.01690 0.03141 0.00037 -0.03901 -0.00757 118 14 H 1S -0.14565 -0.15824 0.01565 0.11133 -0.09402 119 2S 0.08334 0.04403 0.01415 0.02279 -0.12915 120 15 H 1S -0.01793 0.14798 -0.02512 0.01409 0.05044 121 2S 0.03862 -0.08090 0.01900 -0.02930 -0.08266 122 16 C 1S -0.00372 -0.00176 -0.00776 -0.00968 0.00364 123 2S 0.16899 0.03773 0.02046 0.09834 -0.18355 124 2PX -0.24018 0.03386 0.04984 -0.27621 0.23613 125 2PY 0.06808 -0.12027 0.04394 -0.26252 -0.02351 126 2PZ 0.31592 0.21606 -0.03904 0.08087 -0.24402 127 3S -0.22583 -0.07155 0.06309 -0.35970 0.84390 128 3PX 0.27789 -0.07972 -0.11524 0.36365 -0.57222 129 3PY -0.09018 0.17318 0.08178 0.35840 0.36813 130 3PZ -0.34664 -0.29597 0.08854 -0.02535 0.63988 131 4XX 0.00585 0.04767 0.01010 0.00008 -0.01471 132 4YY 0.03997 -0.01686 -0.00315 -0.02775 0.00233 133 4ZZ -0.01975 -0.02367 -0.00546 0.01839 0.00926 134 4XY 0.00558 -0.01681 0.00019 -0.01247 0.00695 135 4XZ -0.02068 0.00016 0.00985 0.00232 -0.00234 136 4YZ -0.01690 -0.03141 0.00036 0.03902 -0.00751 137 17 H 1S -0.14565 -0.15824 -0.01564 0.11119 0.09419 138 2S 0.08335 0.04406 -0.01416 0.02258 0.12921 139 18 H 1S -0.01793 0.14798 0.02515 0.01418 -0.05038 140 2S 0.03862 -0.08089 -0.01901 -0.02947 0.08261 141 19 O 1S -0.00684 0.00077 0.01248 -0.00457 0.00377 142 2S 0.08038 -0.16959 -0.09225 -0.00828 -0.00557 143 2PX -0.01583 -0.07260 0.00403 -0.00799 0.01593 144 2PY 0.16017 -0.18228 -0.28465 -0.08661 0.04974 145 2PZ -0.04335 -0.03374 0.05232 -0.04926 -0.06447 146 3S -0.26621 0.62474 0.39566 0.15569 -0.27034 147 3PX 0.03659 0.03192 -0.30858 0.04041 -0.14019 148 3PY -0.07391 0.20180 0.03559 0.04249 -0.05902 149 3PZ 0.04992 -0.15969 0.11010 -0.07116 0.05619 150 4XX 0.01498 -0.04569 0.02723 0.00303 -0.02930 151 4YY -0.01478 -0.00488 0.00372 0.00238 0.00241 152 4ZZ 0.01616 -0.05295 -0.02125 -0.01111 0.00322 153 4XY 0.00091 0.00522 -0.06193 0.00508 -0.01651 154 4XZ 0.02740 -0.04382 -0.04620 -0.00010 0.02624 155 4YZ 0.00168 -0.00883 0.01958 0.00624 -0.00077 156 20 O 1S -0.00684 0.00077 -0.01247 -0.00456 -0.00378 157 2S 0.08039 -0.16961 0.09221 -0.00832 0.00549 158 2PX -0.01584 -0.07258 -0.00405 -0.00793 -0.01594 159 2PY -0.16023 0.18235 -0.28457 0.08651 0.04989 160 2PZ -0.04338 -0.03373 -0.05235 -0.04938 0.06436 161 3S -0.26624 0.62478 -0.39552 0.15524 0.27084 162 3PX 0.03668 0.03181 0.30858 0.04020 0.14026 163 3PY 0.07392 -0.20177 0.03556 -0.04239 -0.05916 164 3PZ 0.04990 -0.15967 -0.11015 -0.07104 -0.05632 165 4XX 0.01498 -0.04569 -0.02724 0.00296 0.02928 166 4YY -0.01478 -0.00488 -0.00371 0.00238 -0.00241 167 4ZZ 0.01616 -0.05296 0.02124 -0.01112 -0.00327 168 4XY -0.00092 -0.00520 -0.06193 -0.00505 -0.01651 169 4XZ 0.02741 -0.04382 0.04617 -0.00004 -0.02623 170 4YZ -0.00168 0.00883 0.01957 -0.00624 -0.00078 171 21 C 1S 0.01481 -0.02373 -0.00001 -0.00488 -0.00001 172 2S -0.12835 0.14511 0.00004 0.04262 0.00007 173 2PX -0.25249 0.23389 0.00005 -0.00948 0.00007 174 2PY -0.00010 0.00016 -0.84184 0.00006 -0.01991 175 2PZ 0.11948 -0.27311 -0.00009 -0.17864 -0.00021 176 3S 0.19942 -0.25618 -0.00007 -0.05976 -0.00012 177 3PX 0.42878 -0.21395 0.00001 -0.01931 -0.00027 178 3PY 0.00018 -0.00026 1.45707 -0.00011 0.06921 179 3PZ -0.20559 0.57007 0.00015 0.50289 0.00063 180 4XX -0.00479 0.01347 0.00000 0.00464 0.00001 181 4YY 0.03158 -0.02820 0.00000 -0.01604 -0.00002 182 4ZZ 0.00024 -0.02571 -0.00001 -0.00239 -0.00001 183 4XY 0.00001 -0.00001 0.07801 0.00001 -0.00726 184 4XZ -0.00653 0.03322 0.00002 0.01472 0.00001 185 4YZ 0.00000 0.00000 -0.03732 -0.00002 0.01228 186 22 H 1S 0.01009 0.13734 0.00004 0.04851 0.00001 187 2S 0.06575 0.09264 0.00003 0.11422 0.00008 188 23 H 1S 0.04565 -0.16923 -0.00002 -0.05858 -0.00010 189 2S 0.04777 -0.08221 0.00001 -0.22651 -0.00029 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S 0.00594 -0.03419 -0.03173 -0.01263 -0.05546 2 2S 0.12932 0.03483 -0.25536 -0.05690 0.18077 3 2PX -0.27985 0.22247 -0.28201 0.07766 0.04383 4 2PY 0.05204 -0.00473 -0.17027 -0.15617 0.20100 5 2PZ -0.11121 0.03124 -0.37524 -0.06255 -0.11233 6 3S 0.08216 0.46139 0.36791 0.53627 -0.25847 7 3PX 0.24746 -0.02103 0.26719 0.01718 0.05754 8 3PY -0.07511 -0.24482 0.10799 0.23240 -0.45514 9 3PZ -0.00952 -0.70393 0.43462 -0.23738 -0.19073 10 4XX -0.00735 0.01966 0.00897 0.02717 0.03745 11 4YY 0.02017 -0.00659 -0.04867 -0.03027 -0.04947 12 4ZZ 0.01934 -0.03015 -0.06213 -0.00615 -0.02547 13 4XY -0.00810 -0.00557 -0.03206 -0.00823 0.00424 14 4XZ -0.02571 -0.00240 0.07267 -0.02851 0.02727 15 4YZ 0.00022 -0.00216 -0.00731 0.02142 -0.01832 16 2 C 1S 0.00886 0.00936 0.02908 0.02169 0.02630 17 2S 0.08567 -0.05700 -0.18625 0.03486 -0.02390 18 2PX -0.02969 0.31442 0.00975 0.32415 0.16998 19 2PY 0.08522 -0.13187 -0.06474 0.14515 -0.05250 20 2PZ 0.07146 -0.07068 -0.13893 0.12594 -0.36225 21 3S -0.15523 -0.30121 0.35852 -0.46927 0.01156 22 3PX 0.07621 -0.28544 -0.07163 -0.30987 -0.15394 23 3PY -0.26314 -0.03773 0.04291 -0.97354 0.04364 24 3PZ -0.23879 -0.54100 -0.00877 -0.40642 0.12390 25 4XX -0.00088 0.00086 0.00583 0.01251 -0.01638 26 4YY 0.00432 -0.01006 -0.03165 -0.02123 0.03420 27 4ZZ 0.01251 0.00566 0.03950 0.02513 0.01699 28 4XY 0.02271 0.02078 -0.02104 0.01567 0.01089 29 4XZ -0.01222 -0.00588 -0.05174 0.02296 -0.04419 30 4YZ -0.00257 0.00999 0.01164 0.02274 0.01010 31 3 C 1S 0.00894 -0.00926 0.02909 0.02171 -0.02629 32 2S 0.08518 0.05784 -0.18625 0.03479 0.02396 33 2PX -0.02672 -0.31458 0.00975 0.32420 -0.16979 34 2PY -0.08398 -0.13267 0.06475 -0.14504 -0.05268 35 2PZ 0.07094 0.07141 -0.13891 0.12551 0.36225 36 3S -0.15749 0.29962 0.35859 -0.46953 -0.01203 37 3PX 0.07341 0.28614 -0.07164 -0.31002 0.15380 38 3PY 0.26312 -0.03516 -0.04294 0.97357 0.04442 39 3PZ -0.24369 0.53858 -0.00884 -0.40637 -0.12406 40 4XX -0.00088 -0.00089 0.00582 0.01251 0.01639 41 4YY 0.00423 0.01013 -0.03164 -0.02121 -0.03422 42 4ZZ 0.01257 -0.00553 0.03950 0.02513 -0.01696 43 4XY -0.02291 0.02054 0.02105 -0.01567 0.01089 44 4XZ -0.01229 0.00575 -0.05174 0.02292 0.04421 45 4YZ 0.00248 0.01000 -0.01166 -0.02275 0.01009 46 4 C 1S 0.00564 0.03424 -0.03173 -0.01269 0.05545 47 2S 0.12966 -0.03356 -0.25534 -0.05678 -0.18083 48 2PX -0.27770 -0.22498 -0.28203 0.07759 -0.04377 49 2PY -0.05191 -0.00512 0.17028 0.15599 0.20110 50 2PZ -0.11090 -0.03230 -0.37525 -0.06266 0.11230 51 3S 0.08598 -0.46056 0.36785 0.53629 0.25889 52 3PX 0.24706 0.02332 0.26721 0.01744 -0.05753 53 3PY 0.07724 -0.24432 -0.10796 -0.23183 -0.45534 54 3PZ -0.01565 0.70372 0.43465 -0.23784 0.19052 55 4XX -0.00718 -0.01972 0.00896 0.02720 -0.03743 56 4YY 0.02014 0.00677 -0.04866 -0.03032 0.04945 57 4ZZ 0.01906 0.03033 -0.06213 -0.00618 0.02545 58 4XY 0.00815 -0.00551 0.03206 0.00824 0.00423 59 4XZ -0.02574 0.00214 0.07267 -0.02847 -0.02728 60 4YZ -0.00021 -0.00216 0.00732 -0.02141 -0.01834 61 5 H 1S 0.05432 -0.07856 -0.31627 -0.09182 -0.17412 62 2S 0.01565 0.21887 -0.00293 0.11497 0.10990 63 6 H 1S 0.05365 0.07912 -0.31627 -0.09201 0.17400 64 2S 0.01758 -0.21871 -0.00293 0.11516 -0.10981 65 7 C 1S 0.01718 -0.01926 -0.01706 -0.00679 0.02229 66 2S 0.29021 -0.05805 -0.03847 -0.11539 0.01572 67 2PX -0.15458 0.40912 -0.01952 -0.05585 -0.07505 68 2PY 0.16971 0.32239 -0.18692 0.12297 -0.33182 69 2PZ 0.13920 -0.13146 0.03312 -0.06763 0.14266 70 3S -0.16147 0.37639 -0.12915 0.36391 0.14458 71 3PX 0.44691 -1.04922 0.00348 -0.00379 0.25003 72 3PY -0.46823 -0.06667 0.39699 -0.31388 0.76155 73 3PZ -0.25045 0.11076 0.04094 -0.04648 -0.13346 74 4XX 0.01758 0.03023 -0.01017 0.01022 -0.04522 75 4YY 0.04879 -0.05316 -0.02622 0.00996 0.06453 76 4ZZ -0.02188 0.02929 -0.00096 -0.03994 -0.00360 77 4XY -0.03360 -0.00094 -0.00222 0.00514 0.00138 78 4XZ -0.02813 -0.00459 0.00235 0.01021 -0.00387 79 4YZ 0.02371 -0.01264 -0.00916 -0.05939 0.00981 80 8 H 1S 0.08045 -0.11241 -0.04668 -0.30009 0.19561 81 2S -0.34618 0.08281 0.19253 -0.04796 0.13943 82 9 C 1S 0.01699 0.01942 -0.01706 -0.00680 -0.02230 83 2S 0.28971 0.06079 -0.03844 -0.11546 -0.01584 84 2PX -0.15075 -0.41057 -0.01954 -0.05568 0.07505 85 2PY -0.17277 0.32077 0.18696 -0.12280 -0.33186 86 2PZ 0.13804 0.13278 0.03314 -0.06753 -0.14272 87 3S -0.15789 -0.37791 -0.12918 0.36472 -0.14423 88 3PX 0.43705 1.05341 0.00355 -0.00426 -0.25007 89 3PY 0.46869 -0.06228 -0.39710 0.31305 0.76174 90 3PZ -0.24950 -0.11306 0.04086 -0.04630 0.13352 91 4XX 0.01786 -0.03007 -0.01018 0.01019 0.04524 92 4YY 0.04829 0.05362 -0.02621 0.00998 -0.06453 93 4ZZ -0.02161 -0.02949 -0.00096 -0.03993 0.00356 94 4XY 0.03361 -0.00063 0.00222 -0.00514 0.00137 95 4XZ -0.02816 0.00433 0.00235 0.01020 0.00388 96 4YZ -0.02357 -0.01285 0.00915 0.05940 0.00985 97 10 H 1S 0.07936 0.11315 -0.04666 -0.29999 -0.19587 98 2S -0.34526 -0.08598 0.19253 -0.04766 -0.13945 99 11 H 1S 0.04969 -0.01752 -0.06014 -0.04091 -0.15382 100 2S -0.08928 0.05215 0.08310 -0.42051 0.05189 101 12 H 1S 0.04948 0.01812 -0.06016 -0.04100 0.15375 102 2S -0.08892 -0.05309 0.08310 -0.42045 -0.05219 103 13 C 1S -0.00587 -0.00321 -0.01173 -0.00303 -0.02001 104 2S 0.00902 0.03731 0.07003 -0.06133 0.05905 105 2PX -0.01216 0.09682 -0.13854 0.11842 0.17774 106 2PY 0.27893 -0.02597 0.09682 0.27460 -0.27647 107 2PZ -0.03272 -0.05774 0.14592 -0.15838 -0.13703 108 3S -0.24769 -0.11983 -0.03670 -0.09635 -0.38054 109 3PX 0.02252 -0.28201 0.27187 -0.31578 -0.48865 110 3PY -0.50064 0.34114 -0.07026 -0.64342 0.55976 111 3PZ 0.09862 0.11691 -0.24104 0.47743 0.39480 112 4XX 0.01861 0.01564 0.00731 0.02497 -0.00747 113 4YY -0.05384 -0.00822 0.01427 -0.06543 -0.03104 114 4ZZ 0.01853 -0.00029 -0.01550 0.01609 0.01499 115 4XY -0.01117 0.00922 -0.01495 -0.03493 0.00993 116 4XZ 0.01931 0.01856 -0.00465 0.02931 0.03334 117 4YZ 0.00129 -0.00668 0.01441 0.03398 -0.00648 118 14 H 1S 0.05005 0.00941 -0.15020 0.03702 0.02389 119 2S 0.05648 -0.08803 -0.01945 0.23088 -0.03207 120 15 H 1S 0.04358 0.01083 -0.09631 0.10367 -0.02477 121 2S -0.00584 -0.09283 -0.08774 0.14014 0.04389 122 16 C 1S -0.00590 0.00315 -0.01173 -0.00304 0.02001 123 2S 0.00931 -0.03719 0.07001 -0.06131 -0.05910 124 2PX -0.01114 -0.09701 -0.13851 0.11858 -0.17757 125 2PY -0.27866 -0.02877 -0.09687 -0.27444 -0.27666 126 2PZ -0.03334 0.05745 0.14590 -0.15848 0.13689 127 3S -0.24848 0.11734 -0.03662 -0.09656 0.38052 128 3PX 0.01964 0.28224 0.27178 -0.31623 0.48822 129 3PY 0.49767 0.34616 0.07037 0.64297 0.56028 130 3PZ 0.09998 -0.11590 -0.24099 0.47769 -0.39441 131 4XX 0.01874 -0.01546 0.00730 0.02496 0.00749 132 4YY -0.05391 0.00769 0.01428 -0.06544 0.03101 133 4ZZ 0.01853 0.00047 -0.01550 0.01609 -0.01498 134 4XY 0.01109 0.00931 0.01495 0.03493 0.00996 135 4XZ 0.01949 -0.01837 -0.00465 0.02935 -0.03331 136 4YZ -0.00123 -0.00669 -0.01440 -0.03397 -0.00651 137 17 H 1S 0.05017 -0.00890 -0.15018 0.03699 -0.02387 138 2S 0.05576 0.08859 -0.01944 0.23082 0.03225 139 18 H 1S 0.04366 -0.01037 -0.09631 0.10370 0.02484 140 2S -0.00667 0.09275 -0.08770 0.14016 -0.04373 141 19 O 1S -0.00071 0.00088 0.00393 0.00281 -0.00559 142 2S 0.14501 -0.07454 -0.02416 -0.12860 0.01185 143 2PX -0.02977 0.06664 -0.01762 -0.02360 -0.08602 144 2PY 0.05398 0.03389 -0.03973 0.12467 -0.05798 145 2PZ 0.11973 -0.08309 0.00201 -0.03876 -0.05791 146 3S -0.41796 -0.12356 0.05885 0.22973 0.23285 147 3PX 0.02851 -0.06879 0.02943 0.00902 0.13487 148 3PY -0.09387 -0.04949 -0.06803 0.04130 0.00769 149 3PZ -0.04679 0.16682 -0.01203 0.04071 -0.02847 150 4XX 0.04456 -0.04111 0.00667 -0.04046 0.03513 151 4YY 0.01089 -0.01295 -0.00890 -0.03627 -0.01874 152 4ZZ 0.05742 -0.04061 -0.00432 -0.04198 -0.00243 153 4XY 0.02374 -0.03580 0.00069 -0.02320 0.00374 154 4XZ -0.02245 0.05852 -0.01144 0.00161 -0.02439 155 4YZ -0.01679 0.02148 -0.00409 0.00720 -0.00298 156 20 O 1S -0.00070 -0.00089 0.00392 0.00281 0.00559 157 2S 0.14429 0.07588 -0.02416 -0.12860 -0.01195 158 2PX -0.02915 -0.06693 -0.01763 -0.02362 0.08602 159 2PY -0.05425 0.03341 0.03973 -0.12465 -0.05809 160 2PZ 0.11895 0.08420 0.00202 -0.03881 0.05789 161 3S -0.41894 0.11978 0.05890 0.22962 -0.23272 162 3PX 0.02787 0.06908 0.02946 0.00899 -0.13488 163 3PY 0.09432 -0.04865 0.06802 -0.04125 0.00770 164 3PZ -0.04521 -0.16729 -0.01204 0.04077 0.02853 165 4XX 0.04418 0.04152 0.00667 -0.04044 -0.03516 166 4YY 0.01076 0.01305 -0.00891 -0.03628 0.01871 167 4ZZ 0.05703 0.04114 -0.00432 -0.04199 0.00240 168 4XY -0.02339 -0.03601 -0.00069 0.02321 0.00375 169 4XZ -0.02192 -0.05874 -0.01145 0.00162 0.02439 170 4YZ 0.01657 0.02163 0.00409 -0.00721 -0.00299 171 21 C 1S 0.01339 0.00006 -0.00393 -0.00911 0.00000 172 2S -0.13393 -0.00059 0.01475 0.00604 -0.00001 173 2PX -0.31968 -0.00147 0.04695 0.11430 0.00004 174 2PY 0.00138 -0.28184 -0.00001 0.00004 0.00408 175 2PZ 0.28014 0.00125 -0.03447 -0.08444 -0.00002 176 3S 0.20422 0.00089 0.07412 0.04481 0.00006 177 3PX 1.23012 0.00569 -0.08587 -0.44174 -0.00017 178 3PY -0.00222 0.46356 0.00001 -0.00009 -0.04101 179 3PZ -0.95379 -0.00432 0.09764 0.31130 0.00009 180 4XX -0.02724 -0.00012 -0.00285 0.01225 0.00000 181 4YY 0.03110 0.00014 0.00298 0.02450 0.00001 182 4ZZ 0.03339 0.00016 -0.00042 -0.05074 -0.00002 183 4XY -0.00002 0.00163 0.00000 0.00000 0.00913 184 4XZ 0.03159 0.00015 -0.00663 -0.01388 -0.00001 185 4YZ -0.00009 0.02012 0.00000 0.00000 0.00020 186 22 H 1S 0.20353 0.00097 -0.03742 -0.10419 -0.00006 187 2S 0.10946 0.00052 0.00857 -0.05202 -0.00003 188 23 H 1S 0.23744 0.00109 -0.02161 -0.21992 -0.00010 189 2S 0.56470 0.00260 -0.08102 -0.10695 -0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69177 0.72548 0.73815 1 1 C 1S -0.02707 0.01105 0.00309 0.00262 0.01279 2 2S 0.03193 0.07474 -0.11107 0.06391 -0.01143 3 2PX -0.20963 -0.42527 -0.03949 0.10126 0.28314 4 2PY 0.11671 -0.02753 -0.03271 0.01840 -0.22136 5 2PZ -0.17572 -0.32679 -0.09972 0.03114 0.05308 6 3S -0.27773 -0.33991 -0.06845 0.21072 0.31231 7 3PX 0.34107 0.67924 -0.04584 -0.30921 -0.49923 8 3PY -0.37541 -0.37660 -0.06247 -0.11395 0.00577 9 3PZ 0.24937 0.65693 0.30937 -0.15585 -0.61323 10 4XX 0.00580 -0.00644 0.00539 -0.00330 -0.00986 11 4YY -0.02393 -0.00064 -0.01209 0.01485 0.02901 12 4ZZ -0.01606 0.01299 -0.00241 0.00507 0.00715 13 4XY 0.00470 0.00628 -0.00836 0.00299 0.00716 14 4XZ 0.04811 0.00090 0.02598 -0.00399 -0.00669 15 4YZ 0.00862 -0.00422 -0.05506 0.02040 -0.01718 16 2 C 1S 0.01397 0.00842 0.01429 0.00263 -0.00059 17 2S -0.21848 -0.01741 -0.19795 -0.20499 -0.02587 18 2PX -0.26824 0.02130 0.00019 -0.60145 -0.31945 19 2PY -0.18280 0.00762 -0.29999 0.00467 0.13174 20 2PZ -0.06303 0.03472 0.04330 0.05529 -0.20379 21 3S 0.74010 0.24348 0.43028 0.65658 -0.46670 22 3PX 0.39119 -0.13894 0.38479 1.28404 0.57599 23 3PY 0.61106 0.01684 0.67421 -0.02747 -0.44648 24 3PZ -0.24655 -0.38560 0.09317 -0.44618 -0.10067 25 4XX -0.00163 -0.01035 -0.01113 0.01101 -0.01417 26 4YY 0.01557 0.00522 0.03445 -0.03788 0.00752 27 4ZZ -0.01441 0.00482 -0.01711 0.00587 -0.01529 28 4XY -0.00391 -0.02113 -0.01554 -0.00186 -0.02190 29 4XZ -0.03870 -0.02207 0.00295 -0.00525 0.01397 30 4YZ -0.01260 0.02804 -0.00585 -0.01374 0.01526 31 3 C 1S -0.01397 -0.00843 0.01428 0.00264 0.00060 32 2S 0.21854 0.01758 -0.19788 -0.20496 0.02613 33 2PX 0.26832 -0.02132 0.00011 -0.60136 0.31960 34 2PY -0.18288 0.00737 0.29998 -0.00467 0.13154 35 2PZ 0.06295 -0.03476 0.04325 0.05537 0.20330 36 3S -0.74033 -0.24388 0.42961 0.65683 0.46618 37 3PX -0.39138 0.13876 0.38503 1.28403 -0.57633 38 3PY 0.61134 0.01740 -0.67395 0.02741 -0.44605 39 3PZ 0.24668 0.38553 0.09343 -0.44625 0.10172 40 4XX 0.00163 0.01037 -0.01113 0.01102 0.01414 41 4YY -0.01559 -0.00525 0.03445 -0.03788 -0.00750 42 4ZZ 0.01442 -0.00480 -0.01712 0.00589 0.01533 43 4XY -0.00391 -0.02114 0.01552 0.00186 -0.02189 44 4XZ 0.03871 0.02206 0.00298 -0.00527 -0.01398 45 4YZ -0.01261 0.02804 0.00587 0.01374 0.01521 46 4 C 1S 0.02706 -0.01105 0.00308 0.00262 -0.01282 47 2S -0.03194 -0.07465 -0.11113 0.06393 0.01152 48 2PX 0.20964 0.42530 -0.03914 0.10115 -0.28299 49 2PY 0.11676 -0.02752 0.03270 -0.01842 -0.22123 50 2PZ 0.17571 0.32685 -0.09943 0.03107 -0.05326 51 3S 0.27783 0.34000 -0.06805 0.21058 -0.31277 52 3PX -0.34105 -0.67917 -0.04640 -0.30905 0.49907 53 3PY -0.37553 -0.37668 0.06217 0.11394 0.00537 54 3PZ -0.24946 -0.65720 0.30862 -0.15556 0.61345 55 4XX -0.00579 0.00643 0.00540 -0.00329 0.00989 56 4YY 0.02392 0.00065 -0.01210 0.01485 -0.02903 57 4ZZ 0.01605 -0.01298 -0.00241 0.00506 -0.00717 58 4XY 0.00470 0.00628 0.00836 -0.00299 0.00715 59 4XZ -0.04812 -0.00093 0.02596 -0.00398 0.00670 60 4YZ 0.00860 -0.00426 0.05507 -0.02040 -0.01716 61 5 H 1S -0.12503 0.04823 0.07859 0.01081 0.11882 62 2S 0.07857 -0.20178 -0.22975 0.01107 0.02320 63 6 H 1S 0.12495 -0.04829 0.07858 0.01078 -0.11896 64 2S -0.07852 0.20194 -0.22955 0.01105 -0.02319 65 7 C 1S -0.00302 -0.01237 0.01251 -0.01722 -0.00356 66 2S -0.14491 0.01096 -0.24292 -0.17823 -0.30948 67 2PX 0.25111 0.24593 0.00245 0.08654 0.33632 68 2PY -0.09193 0.03576 0.19388 0.05970 -0.35314 69 2PZ -0.00407 0.02769 -0.30359 0.10753 0.10835 70 3S 0.82834 0.15670 0.58340 0.73322 1.81399 71 3PX -0.69242 -0.66914 -0.20406 -0.10517 -0.96938 72 3PY 0.46502 -0.11375 -0.42036 -0.34468 1.05977 73 3PZ 0.46831 0.05518 0.52447 0.00362 0.36086 74 4XX -0.01584 0.02125 0.02836 0.00624 -0.02785 75 4YY 0.01912 -0.00451 -0.00310 -0.01198 0.05515 76 4ZZ -0.00199 -0.00771 -0.03120 -0.02418 -0.01514 77 4XY 0.00552 0.00004 0.01235 0.04184 0.01505 78 4XZ -0.01721 -0.01093 -0.01009 -0.00442 -0.00250 79 4YZ 0.00195 -0.00794 0.01283 -0.01986 -0.00169 80 8 H 1S 0.03766 -0.14261 0.09268 -0.15542 0.00489 81 2S 0.30784 0.04328 -0.05776 -0.10475 0.30443 82 9 C 1S 0.00301 0.01236 0.01252 -0.01722 0.00356 83 2S 0.14488 -0.01084 -0.24293 -0.17817 0.30955 84 2PX -0.25111 -0.24590 0.00232 0.08645 -0.33620 85 2PY -0.09195 0.03587 -0.19384 -0.05977 -0.35320 86 2PZ 0.00410 -0.02747 -0.30358 0.10746 -0.10834 87 3S -0.82822 -0.15689 0.58320 0.73304 -1.81387 88 3PX 0.69244 0.66926 -0.20367 -0.10500 0.96933 89 3PY 0.46514 -0.11392 0.42050 0.34474 1.05997 90 3PZ -0.46833 -0.05556 0.52444 0.00386 -0.36072 91 4XX 0.01584 -0.02127 0.02834 0.00626 0.02782 92 4YY -0.01912 0.00451 -0.00311 -0.01199 -0.05513 93 4ZZ 0.00199 0.00773 -0.03120 -0.02418 0.01514 94 4XY 0.00552 0.00003 -0.01236 -0.04184 0.01504 95 4XZ 0.01721 0.01094 -0.01008 -0.00442 0.00246 96 4YZ 0.00197 -0.00792 -0.01283 0.01986 -0.00174 97 10 H 1S -0.03778 0.14249 0.09277 -0.15542 -0.00474 98 2S -0.30784 -0.04328 -0.05787 -0.10463 -0.30464 99 11 H 1S -0.00800 -0.11811 0.09494 -0.08247 -0.11903 100 2S -0.08415 0.02826 0.18090 0.03281 0.15544 101 12 H 1S 0.00795 0.11802 0.09505 -0.08247 0.11913 102 2S 0.08404 -0.02841 0.18093 0.03270 -0.15570 103 13 C 1S 0.03344 -0.01269 0.00232 -0.02057 -0.00224 104 2S -0.36319 0.14248 -0.06152 0.07660 0.02996 105 2PX 0.18184 -0.05328 0.11958 -0.02760 -0.17403 106 2PY 0.43152 -0.38022 0.03932 0.27251 -0.05978 107 2PZ -0.18931 0.00874 0.21915 0.14523 0.11630 108 3S 1.35458 -0.49364 -0.19865 -0.88299 -0.04526 109 3PX -0.73041 0.17911 -0.18231 0.18471 0.57173 110 3PY -1.10599 1.17789 -0.02544 -0.60376 0.56083 111 3PZ 0.70748 -0.22571 -0.55601 -0.47810 -0.48918 112 4XX -0.00854 0.02159 0.02302 -0.02159 0.01867 113 4YY 0.03529 -0.03474 -0.01661 -0.01566 -0.00761 114 4ZZ -0.01896 0.01540 -0.02913 0.00281 -0.01239 115 4XY -0.00599 0.00585 0.08187 0.00065 0.00117 116 4XZ -0.00445 -0.02044 0.01862 0.04490 -0.02133 117 4YZ 0.00855 0.00059 0.01216 -0.02206 0.00457 118 14 H 1S 0.08928 -0.09927 -0.11470 -0.01212 -0.17247 119 2S 0.27924 -0.27596 -0.11293 -0.12625 -0.24072 120 15 H 1S 0.16704 -0.09452 0.26504 -0.14314 0.00023 121 2S 0.29325 -0.23791 -0.07193 0.08442 -0.29267 122 16 C 1S -0.03343 0.01269 0.00233 -0.02057 0.00227 123 2S 0.36317 -0.14244 -0.06156 0.07657 -0.02993 124 2PX -0.18183 0.05329 0.11954 -0.02743 0.17432 125 2PY 0.43146 -0.38021 -0.03955 -0.27248 -0.05963 126 2PZ 0.18927 -0.00894 0.21922 0.14513 -0.11643 127 3S -1.35451 0.49372 -0.19857 -0.88293 0.04553 128 3PX 0.73039 -0.17923 -0.18213 0.18421 -0.57268 129 3PY -1.10573 1.17792 0.02608 0.60377 0.56069 130 3PZ -0.70737 0.22621 -0.55619 -0.47772 0.48968 131 4XX 0.00855 -0.02160 0.02303 -0.02159 -0.01862 132 4YY -0.03530 0.03474 -0.01660 -0.01567 0.00759 133 4ZZ 0.01897 -0.01538 -0.02915 0.00281 0.01239 134 4XY -0.00596 0.00590 -0.08187 -0.00066 0.00118 135 4XZ 0.00446 0.02043 0.01862 0.04491 0.02132 136 4YZ 0.00853 0.00059 -0.01215 0.02206 0.00451 137 17 H 1S -0.08927 0.09935 -0.11470 -0.01207 0.17251 138 2S -0.27916 0.27607 -0.11286 -0.12615 0.24108 139 18 H 1S -0.16701 0.09437 0.26510 -0.14313 0.00010 140 2S -0.29319 0.23799 -0.07188 0.08453 0.29291 141 19 O 1S 0.00306 0.00532 0.00254 0.01048 0.00590 142 2S 0.08952 0.08648 0.03193 -0.03921 0.05293 143 2PX 0.07768 0.11954 0.13653 0.13296 0.06780 144 2PY 0.03030 0.05692 0.09918 0.07878 0.01605 145 2PZ 0.01280 0.13665 0.09683 0.01336 0.01197 146 3S -0.51411 -0.46001 -0.39369 -0.21364 -0.50758 147 3PX -0.13522 -0.12460 -0.21863 -0.22020 -0.19596 148 3PY -0.08222 -0.06042 -0.05737 -0.05995 -0.10743 149 3PZ 0.06455 -0.00466 0.05046 0.05644 0.12982 150 4XX 0.01615 0.00966 -0.03323 -0.01996 0.01822 151 4YY 0.02506 0.03828 0.02548 -0.01240 -0.00105 152 4ZZ 0.01863 0.02236 0.01078 0.00366 0.02300 153 4XY -0.00929 -0.00120 -0.00983 -0.00299 -0.02225 154 4XZ 0.01857 0.00569 0.04168 -0.00042 0.02493 155 4YZ 0.02211 0.01685 0.00350 0.02438 0.03999 156 20 O 1S -0.00306 -0.00532 0.00254 0.01048 -0.00590 157 2S -0.08958 -0.08655 0.03186 -0.03917 -0.05300 158 2PX -0.07769 -0.11961 0.13644 0.13297 -0.06774 159 2PY 0.03024 0.05696 -0.09915 -0.07876 0.01600 160 2PZ -0.01282 -0.13673 0.09673 0.01338 -0.01192 161 3S 0.51423 0.46030 -0.39339 -0.21369 0.50766 162 3PX 0.13523 0.12472 -0.21859 -0.22020 0.19592 163 3PY -0.08221 -0.06046 0.05730 0.05993 -0.10741 164 3PZ -0.06455 0.00462 0.05051 0.05640 -0.12980 165 4XX -0.01617 -0.00965 -0.03324 -0.01996 -0.01823 166 4YY -0.02509 -0.03831 0.02545 -0.01238 0.00102 167 4ZZ -0.01865 -0.02237 0.01076 0.00366 -0.02303 168 4XY -0.00928 -0.00120 0.00982 0.00298 -0.02224 169 4XZ -0.01857 -0.00571 0.04168 -0.00043 -0.02491 170 4YZ 0.02211 0.01684 -0.00349 -0.02438 0.04001 171 21 C 1S 0.00000 0.00000 0.00619 -0.02053 -0.00001 172 2S 0.00000 0.00003 -0.09204 -0.00952 0.00001 173 2PX 0.00001 -0.00001 0.01957 -0.03797 -0.00001 174 2PY 0.01456 0.05927 0.00001 0.00000 -0.04080 175 2PZ -0.00002 -0.00007 0.15465 -0.04686 0.00003 176 3S 0.00003 0.00000 0.06212 0.10418 -0.00002 177 3PX -0.00006 0.00008 -0.30950 -0.03025 -0.00008 178 3PY -0.01167 -0.09542 -0.00004 0.00002 0.17811 179 3PZ 0.00009 0.00021 -0.41108 0.24280 -0.00009 180 4XX 0.00000 0.00000 0.00406 0.01177 -0.00002 181 4YY 0.00001 0.00001 -0.02021 0.00829 0.00000 182 4ZZ -0.00001 -0.00001 0.01101 -0.04668 0.00001 183 4XY -0.00649 -0.01353 0.00000 0.00000 -0.00509 184 4XZ 0.00000 0.00002 -0.05214 0.01093 -0.00003 185 4YZ 0.00623 -0.00342 0.00000 0.00001 0.00594 186 22 H 1S -0.00003 0.00005 -0.20244 -0.11891 -0.00017 187 2S 0.00001 0.00006 -0.17286 0.04202 0.00007 188 23 H 1S -0.00005 -0.00009 0.13359 -0.27279 0.00006 189 2S -0.00004 -0.00004 0.03667 0.00109 -0.00003 86 87 88 89 90 V V V V V Eigenvalues -- 0.74708 0.76305 0.80486 0.81301 0.82474 1 1 C 1S -0.01221 -0.02004 0.02024 0.01430 0.00356 2 2S 0.02231 0.21873 -0.05084 -0.07750 -0.04121 3 2PX 0.22107 0.07105 -0.06551 -0.17882 0.09733 4 2PY -0.11367 -0.16083 0.17427 0.23602 0.00308 5 2PZ 0.05025 -0.20228 -0.02547 -0.05888 -0.06326 6 3S 0.27164 -0.95289 -0.57512 0.97462 -0.19775 7 3PX -0.16994 -0.23176 0.28370 0.25722 -0.19311 8 3PY 0.25386 0.45438 -0.64319 -0.65011 0.08910 9 3PZ -0.39428 0.45510 0.66264 -0.05533 0.20526 10 4XX 0.02253 0.02451 -0.00098 -0.04547 0.00856 11 4YY -0.01615 -0.00380 -0.02835 0.01700 -0.00641 12 4ZZ -0.00168 -0.02143 0.02641 0.02661 -0.00916 13 4XY -0.00061 0.02102 -0.00258 -0.02251 0.01102 14 4XZ 0.00213 -0.00215 -0.01637 -0.00747 -0.01046 15 4YZ 0.05014 -0.05556 -0.00008 0.02726 -0.02499 16 2 C 1S 0.01329 0.00256 -0.01210 -0.01071 -0.00456 17 2S 0.02109 0.13464 0.15469 0.27160 -0.12684 18 2PX -0.05423 -0.03432 0.34002 0.02900 -0.08320 19 2PY 0.28872 0.10286 0.08669 0.12306 -0.03061 20 2PZ -0.05026 -0.55733 0.16218 0.18852 -0.06280 21 3S -0.25806 0.13560 -0.58152 -0.73602 0.49449 22 3PX 0.13944 -0.12717 -1.21175 -0.01519 0.14561 23 3PY -1.04269 0.00934 -0.02333 -0.13545 0.11016 24 3PZ -0.15842 1.26015 0.06890 -0.78517 0.23271 25 4XX 0.01098 -0.03176 -0.02418 -0.00883 0.00131 26 4YY -0.03197 0.02713 0.03336 0.01842 -0.01717 27 4ZZ 0.01939 0.03469 -0.01518 -0.00202 0.00396 28 4XY -0.00145 -0.00034 -0.01275 0.00435 -0.00288 29 4XZ -0.00289 -0.00951 0.01783 -0.00125 0.00678 30 4YZ 0.00551 0.04400 0.00465 -0.01691 0.00797 31 3 C 1S 0.01329 0.00257 0.01210 -0.01071 -0.00455 32 2S 0.02106 0.13452 -0.15461 0.27153 -0.12684 33 2PX -0.05432 -0.03459 -0.34002 0.02896 -0.08318 34 2PY -0.28880 -0.10289 0.08670 -0.12309 0.03060 35 2PZ -0.05039 -0.55751 -0.16222 0.18853 -0.06283 36 3S -0.25828 0.13578 0.58136 -0.73564 0.49437 37 3PX 0.13955 -0.12654 1.21178 -0.01503 0.14550 38 3PY 1.04298 -0.00933 -0.02334 0.13537 -0.11005 39 3PZ -0.15835 1.26003 -0.06874 -0.78523 0.23264 40 4XX 0.01097 -0.03177 0.02418 -0.00884 0.00132 41 4YY -0.03196 0.02715 -0.03337 0.01843 -0.01717 42 4ZZ 0.01938 0.03467 0.01519 -0.00202 0.00396 43 4XY 0.00146 0.00036 -0.01275 -0.00434 0.00288 44 4XZ -0.00289 -0.00950 -0.01783 -0.00125 0.00678 45 4YZ -0.00552 -0.04402 0.00464 0.01691 -0.00798 46 4 C 1S -0.01221 -0.02003 -0.02024 0.01431 0.00356 47 2S 0.02232 0.21874 0.05084 -0.07751 -0.04128 48 2PX 0.22121 0.07124 0.06547 -0.17872 0.09732 49 2PY 0.11378 0.16105 0.17426 -0.23608 -0.00296 50 2PZ 0.05030 -0.20231 0.02545 -0.05897 -0.06327 51 3S 0.27177 -0.95285 0.57506 0.97436 -0.19737 52 3PX -0.17015 -0.23213 -0.28366 0.25687 -0.19295 53 3PY -0.25385 -0.45442 -0.64313 0.65047 -0.08943 54 3PZ -0.39468 0.45489 -0.66258 -0.05491 0.20515 55 4XX 0.02253 0.02451 0.00099 -0.04548 0.00856 56 4YY -0.01613 -0.00379 0.02835 0.01700 -0.00640 57 4ZZ -0.00169 -0.02142 -0.02642 0.02661 -0.00917 58 4XY 0.00061 -0.02102 -0.00258 0.02251 -0.01102 59 4XZ 0.00213 -0.00216 0.01637 -0.00747 -0.01046 60 4YZ -0.05013 0.05557 -0.00007 -0.02726 0.02499 61 5 H 1S -0.15962 -0.03624 0.01135 0.02820 0.08469 62 2S 0.32043 -0.11167 -0.43474 -0.20959 -0.17885 63 6 H 1S -0.15955 -0.03614 -0.01138 0.02824 0.08470 64 2S 0.32049 -0.11174 0.43469 -0.20990 -0.17875 65 7 C 1S 0.00483 -0.00630 0.00771 0.00233 -0.02182 66 2S -0.13192 0.14663 -0.06513 0.03749 0.01830 67 2PX 0.01067 0.16294 0.14950 0.09575 0.02936 68 2PY -0.02948 0.09334 -0.45786 -0.11418 0.01693 69 2PZ -0.02771 0.20274 -0.16799 -0.02386 -0.01195 70 3S 0.12618 0.23401 1.02560 -0.13389 0.06208 71 3PX 0.12460 -0.10693 -0.61651 -0.23520 -0.04040 72 3PY 0.12410 -0.32974 1.70499 0.30788 -0.11604 73 3PZ 0.06504 -0.18948 0.36405 0.14836 -0.05650 74 4XX -0.01209 -0.02358 -0.01203 0.02511 -0.04624 75 4YY -0.02139 0.03115 0.07973 -0.01744 0.01786 76 4ZZ 0.01806 0.00373 -0.02497 0.02679 -0.01480 77 4XY -0.07016 0.03949 0.00315 0.00065 0.00226 78 4XZ -0.02708 -0.02695 0.01692 -0.05696 0.05356 79 4YZ 0.05115 0.01246 -0.01770 0.02228 -0.02976 80 8 H 1S 0.30460 0.03188 -0.15993 0.11631 -0.23281 81 2S -0.30904 -0.22610 0.76531 0.03706 0.12819 82 9 C 1S 0.00483 -0.00630 -0.00772 0.00232 -0.02181 83 2S -0.13209 0.14622 0.06510 0.03741 0.01835 84 2PX 0.01081 0.16327 -0.14945 0.09578 0.02937 85 2PY 0.02965 -0.09289 -0.45786 0.11427 -0.01693 86 2PZ -0.02762 0.20277 0.16797 -0.02386 -0.01202 87 3S 0.12707 0.23643 -1.02545 -0.13358 0.06208 88 3PX 0.12423 -0.10800 0.61649 -0.23534 -0.04048 89 3PY -0.12459 0.32820 1.70504 -0.30810 0.11587 90 3PZ 0.06507 -0.18879 -0.36380 0.14841 -0.05626 91 4XX -0.01210 -0.02362 0.01203 0.02511 -0.04623 92 4YY -0.02135 0.03123 -0.07974 -0.01742 0.01786 93 4ZZ 0.01804 0.00370 0.02497 0.02677 -0.01479 94 4XY 0.07016 -0.03950 0.00314 -0.00064 -0.00227 95 4XZ -0.02707 -0.02695 -0.01691 -0.05696 0.05356 96 4YZ -0.05115 -0.01245 -0.01773 -0.02228 0.02977 97 10 H 1S 0.30461 0.03186 0.15993 0.11625 -0.23278 98 2S -0.30898 -0.22553 -0.76528 0.03715 0.12837 99 11 H 1S -0.03184 0.13882 -0.02177 0.04555 -0.05992 100 2S -0.43287 -0.05388 0.10157 0.00553 0.03192 101 12 H 1S -0.03192 0.13868 0.02175 0.04549 -0.05992 102 2S -0.43275 -0.05378 -0.10144 0.00554 0.03194 103 13 C 1S -0.00493 0.02119 -0.00061 0.00547 -0.00248 104 2S 0.06880 0.08095 -0.01306 0.05602 0.04214 105 2PX 0.04988 0.18933 0.01353 0.01743 -0.02772 106 2PY 0.14849 -0.13628 0.22718 0.00296 0.03279 107 2PZ -0.05478 -0.02910 0.38735 -0.06981 -0.03296 108 3S -0.26774 0.14560 0.07867 -0.35975 -0.14384 109 3PX -0.21991 -0.65409 0.23008 0.00997 0.03130 110 3PY -0.45981 0.14980 -1.04900 -0.17403 -0.05966 111 3PZ 0.30527 0.14135 -1.30886 0.19095 -0.01552 112 4XX 0.00633 0.02777 -0.04700 0.02608 0.00364 113 4YY -0.01691 0.00218 0.01877 -0.00964 0.00598 114 4ZZ 0.01475 0.00980 0.02143 -0.00800 -0.00602 115 4XY -0.04705 0.00060 -0.00244 -0.00566 0.01019 116 4XZ 0.01873 -0.00567 0.01296 0.00612 0.01202 117 4YZ 0.02497 0.04250 -0.01034 0.00552 0.01624 118 14 H 1S 0.01819 0.08887 0.17669 -0.00372 -0.05371 119 2S 0.26082 0.15225 -0.54928 0.21726 0.07988 120 15 H 1S -0.05707 0.24701 -0.19033 0.11708 0.02706 121 2S 0.20360 0.20523 0.36148 -0.02030 -0.04385 122 16 C 1S -0.00493 0.02120 0.00062 0.00547 -0.00248 123 2S 0.06881 0.08091 0.01306 0.05601 0.04212 124 2PX 0.04984 0.18923 -0.01357 0.01739 -0.02763 125 2PY -0.14847 0.13639 0.22723 -0.00294 -0.03279 126 2PZ -0.05476 -0.02906 -0.38736 -0.06985 -0.03285 127 3S -0.26776 0.14583 -0.07864 -0.35958 -0.14387 128 3PX -0.21976 -0.65383 -0.22995 0.01005 0.03100 129 3PY 0.45959 -0.15045 -1.04919 0.17392 0.05964 130 3PZ 0.30518 0.14121 1.30880 0.19110 -0.01589 131 4XX 0.00632 0.02779 0.04700 0.02608 0.00365 132 4YY -0.01690 0.00217 -0.01877 -0.00964 0.00598 133 4ZZ 0.01475 0.00979 -0.02143 -0.00799 -0.00603 134 4XY 0.04705 -0.00059 -0.00243 0.00567 -0.01019 135 4XZ 0.01874 -0.00568 -0.01295 0.00611 0.01203 136 4YZ -0.02497 -0.04251 -0.01034 -0.00552 -0.01623 137 17 H 1S 0.01813 0.08874 -0.17667 -0.00372 -0.05372 138 2S 0.26076 0.15210 0.54929 0.21728 0.07968 139 18 H 1S -0.05705 0.24703 0.19036 0.11705 0.02708 140 2S 0.20349 0.20500 -0.36149 -0.02037 -0.04370 141 19 O 1S -0.01075 0.00576 -0.00410 0.00801 -0.00382 142 2S -0.03446 -0.02267 0.03046 -0.18146 0.17791 143 2PX 0.04294 0.07612 -0.01802 0.19283 -0.17579 144 2PY -0.16262 0.08067 0.01314 0.04391 -0.02572 145 2PZ 0.07634 0.00935 -0.00090 -0.07581 0.20052 146 3S 0.25887 -0.07749 -0.13728 0.00577 -0.14755 147 3PX 0.05342 -0.11333 0.10031 -0.26604 0.11899 148 3PY 0.19197 -0.03871 -0.12401 -0.23146 0.13601 149 3PZ 0.04959 0.02475 -0.02617 -0.06394 -0.31850 150 4XX -0.00694 0.00826 0.01902 -0.04719 0.07343 151 4YY 0.02049 -0.01746 -0.02966 -0.06178 0.06072 152 4ZZ -0.04610 -0.01046 0.01717 -0.05525 0.03659 153 4XY 0.01375 -0.00858 -0.03109 0.02248 -0.03531 154 4XZ 0.03085 -0.00711 0.00348 0.03577 0.00758 155 4YZ -0.03918 0.01434 0.01024 -0.03355 -0.02396 156 20 O 1S -0.01075 0.00577 0.00410 0.00802 -0.00382 157 2S -0.03444 -0.02257 -0.03042 -0.18144 0.17793 158 2PX 0.04295 0.07621 0.01804 0.19286 -0.17581 159 2PY 0.16260 -0.08068 0.01318 -0.04390 0.02571 160 2PZ 0.07636 0.00937 0.00092 -0.07578 0.20048 161 3S 0.25872 -0.07817 0.13721 0.00566 -0.14763 162 3PX 0.05335 -0.11358 -0.10034 -0.26608 0.11899 163 3PY -0.19194 0.03884 -0.12405 0.23148 -0.13596 164 3PZ 0.04962 0.02487 0.02615 -0.06393 -0.31848 165 4XX -0.00694 0.00829 -0.01901 -0.04719 0.07344 166 4YY 0.02047 -0.01745 0.02967 -0.06179 0.06072 167 4ZZ -0.04608 -0.01043 -0.01715 -0.05523 0.03660 168 4XY -0.01374 0.00861 -0.03109 -0.02249 0.03531 169 4XZ 0.03086 -0.00708 -0.00349 0.03577 0.00759 170 4YZ 0.03917 -0.01439 0.01024 0.03354 0.02396 171 21 C 1S -0.01026 -0.01308 0.00000 -0.03638 0.04841 172 2S -0.06038 0.09780 0.00002 -0.29450 0.17740 173 2PX 0.10443 -0.07454 -0.00002 -0.33811 -0.11382 174 2PY -0.00002 0.00001 0.00343 0.00001 0.00004 175 2PZ 0.25452 -0.04915 -0.00002 -0.54426 -0.68813 176 3S 0.01743 -0.15509 -0.00006 0.67904 -0.44910 177 3PX -0.65950 0.20885 0.00001 0.61392 0.35073 178 3PY -0.00001 -0.00008 -0.07795 -0.00005 -0.00007 179 3PZ -0.78228 0.14693 0.00008 1.32607 1.42396 180 4XX -0.05425 -0.01383 0.00000 -0.05374 -0.04494 181 4YY -0.05374 0.03184 0.00000 -0.02645 0.01357 182 4ZZ 0.06081 -0.01814 0.00000 0.01007 0.11147 183 4XY 0.00001 0.00000 -0.01158 0.00000 0.00000 184 4XZ -0.11369 0.00884 0.00000 -0.06832 -0.07692 185 4YZ -0.00001 0.00000 0.01395 -0.00001 0.00000 186 22 H 1S -0.42932 -0.10612 -0.00001 -0.53923 -0.10191 187 2S -0.18985 0.23685 0.00005 1.03413 1.09340 188 23 H 1S 0.33022 -0.14064 0.00000 0.00713 0.76013 189 2S -0.03549 0.06881 -0.00004 -1.06664 -1.32161 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84782 0.84911 0.85913 0.86660 1 1 C 1S -0.01250 -0.01444 -0.01505 0.00238 -0.02008 2 2S 0.25390 0.11429 -0.04146 0.05275 0.19905 3 2PX 0.03018 -0.02770 -0.33327 0.01764 -0.18892 4 2PY 0.35211 -0.15139 -0.43456 0.10285 -0.09685 5 2PZ 0.04063 0.08868 0.27560 -0.19408 0.45523 6 3S -1.50808 -0.57655 1.45044 0.40511 0.16866 7 3PX -0.19887 0.11202 1.39339 -0.03603 0.57341 8 3PY -0.79547 0.32938 1.95034 -0.34731 0.59490 9 3PZ 0.26943 -0.12246 -1.49237 0.25361 -1.43820 10 4XX 0.01686 0.01192 -0.01001 -0.03513 0.01870 11 4YY -0.04399 0.00411 0.06333 0.01868 0.03643 12 4ZZ 0.02806 -0.01549 -0.01939 0.01813 -0.00623 13 4XY -0.00168 0.00057 0.00841 -0.02051 -0.01836 14 4XZ -0.02264 0.01510 0.00491 0.01950 0.03007 15 4YZ -0.00640 0.00053 -0.00571 -0.00662 0.04854 16 2 C 1S -0.01294 0.01208 0.00771 0.00056 -0.02484 17 2S 0.06639 -0.00531 0.06928 0.09005 0.23062 18 2PX 0.13264 0.14449 0.25045 0.02713 -0.02279 19 2PY 0.00028 -0.17089 0.24107 0.04591 -0.23528 20 2PZ -0.00493 -0.02333 -0.16210 0.01894 0.12382 21 3S -0.32137 -0.20722 -1.44529 -0.05940 -0.78223 22 3PX -0.48959 -0.32058 -1.39756 0.19652 0.30438 23 3PY 0.28794 0.27940 -1.22421 0.00011 0.25869 24 3PZ 0.74775 0.38980 0.48691 -0.33002 -0.36049 25 4XX -0.03972 0.01098 0.01077 0.01116 0.05055 26 4YY 0.04020 0.01002 0.00027 -0.00269 -0.08247 27 4ZZ -0.01087 -0.00423 -0.03242 0.00408 0.03979 28 4XY -0.00201 0.00953 0.03197 -0.01351 -0.00920 29 4XZ 0.03136 0.00027 0.00022 -0.00557 -0.00510 30 4YZ 0.00530 0.00709 0.00128 0.00985 -0.04976 31 3 C 1S 0.01294 0.01209 -0.00768 0.00056 0.02483 32 2S -0.06630 -0.00515 -0.06927 0.09014 -0.23057 33 2PX -0.13257 0.14482 -0.25020 0.02728 0.02280 34 2PY 0.00021 0.17055 0.24132 -0.04598 -0.23523 35 2PZ 0.00503 -0.02360 0.16211 0.01888 -0.12386 36 3S 0.32092 -0.20952 1.44483 -0.06041 0.78226 37 3PX 0.48956 -0.32270 1.39739 0.19573 -0.30429 38 3PY 0.28830 -0.27754 -1.22439 0.00050 0.25844 39 3PZ -0.74812 0.39055 -0.48660 -0.32983 0.36050 40 4XX 0.03973 0.01100 -0.01074 0.01117 -0.05055 41 4YY -0.04020 0.01001 -0.00026 -0.00270 0.08247 42 4ZZ 0.01086 -0.00428 0.03242 0.00407 -0.03978 43 4XY -0.00200 -0.00959 0.03196 0.01349 -0.00922 44 4XZ -0.03136 0.00026 -0.00021 -0.00557 0.00510 45 4YZ 0.00530 -0.00709 0.00126 -0.00985 -0.04975 46 4 C 1S 0.01250 -0.01446 0.01503 0.00236 0.02009 47 2S -0.25396 0.11417 0.04167 0.05275 -0.19901 48 2PX -0.03028 -0.02826 0.33332 0.01744 0.18896 49 2PY 0.35207 0.15211 -0.43427 -0.10259 -0.09681 50 2PZ -0.04056 0.08911 -0.27557 -0.19388 -0.45528 51 3S 1.50853 -0.57400 -1.45112 0.40590 -0.16865 52 3PX 0.19909 0.11428 -1.39349 -0.03521 -0.57357 53 3PY -0.79526 -0.33262 1.94965 0.34619 0.59482 54 3PZ -0.26970 -0.12479 1.49239 0.25262 1.43839 55 4XX -0.01686 0.01190 0.01002 -0.03514 -0.01870 56 4YY 0.04398 0.00421 -0.06331 0.01872 -0.03643 57 4ZZ -0.02806 -0.01552 0.01936 0.01812 0.00623 58 4XY -0.00168 -0.00058 0.00844 0.02050 -0.01835 59 4XZ 0.02264 0.01511 -0.00487 0.01951 -0.03007 60 4YZ -0.00641 -0.00052 -0.00573 0.00662 0.04854 61 5 H 1S -0.00732 -0.08562 -0.17989 0.01268 -0.32303 62 2S -0.22416 0.33100 1.42307 -0.27023 1.28239 63 6 H 1S 0.00729 -0.08589 0.17970 0.01252 0.32302 64 2S 0.22422 0.33324 -1.42258 -0.26927 -1.28250 65 7 C 1S 0.01140 0.01835 0.01124 -0.00753 -0.00193 66 2S -0.20709 -0.10842 -0.01811 -0.17904 -0.03713 67 2PX 0.03427 -0.28136 0.01598 0.14919 0.06447 68 2PY 0.07560 0.17935 0.09806 -0.06857 -0.29334 69 2PZ 0.43105 0.18552 0.20988 -0.07136 -0.13768 70 3S -0.14317 0.27469 -0.02901 0.21897 0.57125 71 3PX 0.25697 0.43952 0.06946 -0.38576 -0.27777 72 3PY -0.86439 -0.36908 -0.06529 0.12871 0.85353 73 3PZ -1.63457 -0.45008 -0.72070 0.25986 0.42907 74 4XX -0.00628 -0.00601 -0.03308 0.03815 0.01770 75 4YY -0.02541 0.00693 -0.00858 -0.02733 0.03877 76 4ZZ -0.02271 -0.01043 0.03375 -0.01442 -0.03353 77 4XY -0.00161 -0.00517 -0.01221 -0.00300 0.01095 78 4XZ 0.01041 -0.01900 -0.00460 0.00250 0.01684 79 4YZ 0.00334 0.01474 0.00903 0.03393 -0.01818 80 8 H 1S 0.01649 0.09771 0.22834 0.00673 -0.23065 81 2S -1.13685 -0.48481 -0.52227 0.13446 0.63621 82 9 C 1S -0.01140 0.01837 -0.01122 -0.00752 0.00192 83 2S 0.20703 -0.10831 0.01777 -0.17905 0.03720 84 2PX -0.03421 -0.28135 -0.01635 0.14919 -0.06441 85 2PY 0.07567 -0.17959 0.09782 0.06856 -0.29331 86 2PZ -0.43112 0.18577 -0.20963 -0.07124 0.13759 87 3S 0.14327 0.27426 0.02976 0.21893 -0.57136 88 3PX -0.25707 0.43968 -0.06897 -0.38572 0.27765 89 3PY -0.86464 0.36936 -0.06474 -0.12875 0.85350 90 3PZ 1.63462 -0.45093 0.72016 0.25940 -0.42880 91 4XX 0.00628 -0.00607 0.03309 0.03814 -0.01770 92 4YY 0.02540 0.00691 0.00858 -0.02732 -0.03877 93 4ZZ 0.02272 -0.01037 -0.03379 -0.01442 0.03353 94 4XY -0.00160 0.00519 -0.01219 0.00301 0.01092 95 4XZ -0.01041 -0.01901 0.00459 0.00250 -0.01684 96 4YZ 0.00333 -0.01475 0.00900 -0.03394 -0.01819 97 10 H 1S -0.01641 0.09811 -0.22824 0.00684 0.23061 98 2S 1.13681 -0.48549 0.52157 0.13418 -0.63601 99 11 H 1S -0.00289 -0.01686 -0.15609 0.01230 0.28000 100 2S -0.03433 0.18434 0.62745 0.04664 -0.68915 101 12 H 1S 0.00290 -0.01707 0.15603 0.01225 -0.28004 102 2S 0.03426 0.18528 -0.62713 0.04683 0.68929 103 13 C 1S -0.00708 -0.00206 -0.00894 0.01127 -0.00078 104 2S 0.15874 -0.23692 0.11013 0.18737 -0.05341 105 2PX -0.38889 0.16807 -0.00312 0.39033 -0.18612 106 2PY 0.22260 -0.09829 0.18013 0.04245 -0.14430 107 2PZ -0.24036 0.31104 0.15331 0.28282 -0.18837 108 3S -0.14442 0.88650 -0.87272 -0.76090 0.07339 109 3PX 1.39305 -0.18151 0.25560 -0.62078 0.42761 110 3PY -1.09166 0.43857 -0.92994 -0.32885 0.51489 111 3PZ 0.41633 -0.45614 -1.15008 -0.36767 0.85208 112 4XX -0.01276 -0.06161 0.03285 -0.02710 0.00381 113 4YY 0.02647 -0.00720 0.02131 0.00217 -0.01359 114 4ZZ 0.00693 0.03956 -0.06731 0.05609 0.00074 115 4XY 0.00451 -0.04188 0.00441 -0.07055 0.01465 116 4XZ -0.00589 -0.02812 0.04337 0.02889 -0.00050 117 4YZ 0.00808 -0.08287 0.00604 -0.03933 -0.00628 118 14 H 1S -0.09505 0.28521 -0.15571 0.37607 0.01491 119 2S 0.65382 -0.85460 -0.07356 -0.43503 0.42644 120 15 H 1S -0.05969 -0.34774 0.12414 -0.17128 0.06942 121 2S -0.48231 0.33436 0.10831 0.85462 -0.56166 122 16 C 1S 0.00709 -0.00208 0.00894 0.01126 0.00078 123 2S -0.15874 -0.23679 -0.11046 0.18745 0.05351 124 2PX 0.38884 0.16817 0.00357 0.39034 0.18622 125 2PY 0.22261 0.09803 0.18027 -0.04250 -0.14431 126 2PZ 0.24031 0.31140 -0.15264 0.28291 0.18836 127 3S 0.14430 0.88515 0.87376 -0.76139 -0.07374 128 3PX -1.39289 -0.18141 -0.25606 -0.62068 -0.42778 129 3PY -1.09172 -0.43720 -0.93054 0.32928 0.51499 130 3PZ -0.41628 -0.45826 1.14908 -0.36831 -0.85206 131 4XX 0.01278 -0.06157 -0.03296 -0.02709 -0.00382 132 4YY -0.02648 -0.00717 -0.02133 0.00219 0.01360 133 4ZZ -0.00694 0.03947 0.06741 0.05605 -0.00073 134 4XY 0.00451 0.04187 0.00451 0.07054 0.01466 135 4XZ 0.00589 -0.02805 -0.04339 0.02891 0.00051 136 4YZ 0.00806 0.08286 0.00618 0.03933 -0.00628 137 17 H 1S 0.09498 0.28504 0.15639 0.37597 -0.01485 138 2S -0.65363 -0.85499 0.07193 -0.43508 -0.42642 139 18 H 1S 0.05980 -0.34756 -0.12474 -0.17122 -0.06943 140 2S 0.48222 0.33477 -0.10737 0.85468 0.56182 141 19 O 1S -0.00563 -0.00134 -0.00255 0.00110 -0.00061 142 2S -0.05966 -0.08362 0.03934 0.04948 0.06788 143 2PX 0.03273 0.06121 -0.02007 -0.04897 0.04435 144 2PY 0.00379 0.03344 -0.04183 -0.02099 -0.01547 145 2PZ 0.10966 0.02578 -0.01474 0.00313 0.06112 146 3S 0.44831 0.32578 0.10679 -0.32785 -0.21293 147 3PX 0.13629 -0.03432 0.13973 -0.02741 -0.06198 148 3PY 0.10137 0.06203 0.04514 -0.04696 -0.03202 149 3PZ -0.04458 -0.06614 0.00012 -0.00485 -0.05704 150 4XX -0.01361 0.00664 0.03786 -0.04701 0.01164 151 4YY -0.01388 -0.03629 0.01536 0.05669 -0.00089 152 4ZZ -0.01920 -0.04026 -0.01274 0.02835 0.03899 153 4XY 0.01597 -0.01922 0.01328 0.03677 -0.01761 154 4XZ -0.00865 -0.01953 0.00041 0.02892 -0.01098 155 4YZ 0.00542 -0.02708 -0.01179 0.00724 0.01496 156 20 O 1S 0.00563 -0.00134 0.00254 0.00109 0.00061 157 2S 0.05966 -0.08356 -0.03937 0.04952 -0.06784 158 2PX -0.03271 0.06114 0.02011 -0.04897 -0.04432 159 2PY 0.00383 -0.03339 -0.04181 0.02102 -0.01546 160 2PZ -0.10970 0.02571 0.01484 0.00314 -0.06111 161 3S -0.44835 0.32594 -0.10652 -0.32780 0.21278 162 3PX -0.13631 -0.03410 -0.13977 -0.02731 0.06191 163 3PY 0.10135 -0.06207 0.04495 0.04694 -0.03200 164 3PZ 0.04466 -0.06614 -0.00026 -0.00485 0.05705 165 4XX 0.01359 0.00670 -0.03786 -0.04699 -0.01163 166 4YY 0.01388 -0.03627 -0.01535 0.05670 0.00089 167 4ZZ 0.01920 -0.04028 0.01271 0.02835 -0.03896 168 4XY 0.01596 0.01920 0.01329 -0.03678 -0.01761 169 4XZ 0.00867 -0.01953 -0.00043 0.02891 0.01097 170 4YZ 0.00540 0.02711 -0.01176 -0.00723 0.01495 171 21 C 1S 0.00000 -0.02390 -0.00001 0.02833 0.00000 172 2S -0.00005 0.31713 0.00013 -0.59459 -0.00001 173 2PX 0.00002 -0.19434 -0.00008 0.21544 0.00001 174 2PY -0.00077 0.00001 -0.00219 0.00001 0.00929 175 2PZ 0.00009 -0.19935 -0.00019 -0.11653 0.00004 176 3S 0.00008 -0.61707 -0.00027 1.22598 0.00000 177 3PX -0.00012 0.53305 0.00022 -0.50027 -0.00003 178 3PY -0.00697 0.00007 -0.09534 0.00001 -0.00536 179 3PZ -0.00016 0.29160 0.00036 0.49292 -0.00005 180 4XX 0.00002 -0.06525 -0.00002 0.07534 0.00000 181 4YY -0.00001 0.06296 0.00001 -0.11126 0.00000 182 4ZZ -0.00001 0.01436 0.00002 -0.00164 -0.00001 183 4XY -0.00331 -0.00001 0.01039 0.00000 -0.00181 184 4XZ 0.00001 -0.04603 -0.00003 0.02630 0.00001 185 4YZ -0.00987 -0.00001 0.00671 -0.00001 -0.00534 186 22 H 1S 0.00005 -0.40950 -0.00016 0.47369 0.00004 187 2S -0.00021 0.92079 0.00048 -0.78975 -0.00009 188 23 H 1S -0.00006 -0.00176 0.00008 0.18051 -0.00003 189 2S 0.00012 -0.02484 -0.00022 -0.75976 0.00006 96 97 98 99 100 V V V V V Eigenvalues -- 0.88231 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02135 -0.00680 -0.00466 0.00554 -0.00764 2 2S 0.01102 0.10175 0.14374 -0.01995 0.32313 3 2PX -0.21912 -0.07780 0.06369 -0.00430 -0.19866 4 2PY -0.12675 0.24808 -0.09341 -0.08490 -0.20404 5 2PZ 0.26873 0.38521 -0.18907 -0.05540 0.36301 6 3S 0.25219 0.06295 -1.07398 -0.75970 -0.90278 7 3PX 0.39120 0.32417 -0.35905 0.05418 0.50379 8 3PY 0.19424 -1.47872 0.48871 0.66772 0.63542 9 3PZ -0.87749 -2.04295 1.23614 0.10112 -0.87962 10 4XX 0.02896 0.02088 0.01252 -0.00049 0.02032 11 4YY -0.01103 -0.02739 0.01769 -0.03660 0.00912 12 4ZZ -0.02051 0.03481 -0.04459 0.02688 0.02659 13 4XY -0.03164 -0.00483 0.00546 0.06955 -0.01821 14 4XZ -0.00053 -0.02678 0.00992 -0.03461 0.04270 15 4YZ 0.07046 0.02094 0.00345 -0.04747 0.04592 16 2 C 1S 0.00055 -0.01291 -0.01886 0.01044 0.01557 17 2S -0.13920 -0.06864 0.36475 -0.13179 -0.01542 18 2PX -0.02551 -0.20295 -0.00439 0.01521 -0.00091 19 2PY 0.21499 0.08400 -0.56255 0.10809 0.24423 20 2PZ 0.08242 0.18597 -0.22050 -0.06086 -0.01841 21 3S -0.18035 -0.84698 -0.34209 0.35974 -0.09783 22 3PX 0.09554 0.71814 -0.49822 -0.46909 -0.15700 23 3PY -0.76216 -0.45428 1.66297 -0.42240 -0.79090 24 3PZ -0.45379 -1.62345 1.11038 0.85391 0.22245 25 4XX -0.01884 -0.01326 0.02542 0.01858 -0.00325 26 4YY 0.00705 -0.00987 -0.06498 0.00383 0.03558 27 4ZZ -0.03111 -0.01745 0.07998 -0.03198 -0.03980 28 4XY 0.02634 0.00759 -0.02749 0.00939 0.00297 29 4XZ 0.02746 0.03113 -0.00584 -0.02195 -0.03277 30 4YZ -0.01745 -0.05798 0.04532 0.03361 -0.01633 31 3 C 1S 0.00056 0.01292 0.01885 0.01045 0.01557 32 2S -0.13929 0.06870 -0.36461 -0.13200 -0.01556 33 2PX -0.02533 0.20298 0.00451 0.01512 -0.00092 34 2PY -0.21520 0.08412 -0.56229 -0.10837 -0.24431 35 2PZ 0.08237 -0.18598 0.22047 -0.06071 -0.01834 36 3S -0.17996 0.84699 0.34186 0.35997 -0.09768 37 3PX 0.09501 -0.71822 0.49818 -0.46845 -0.15675 38 3PY 0.76265 -0.45465 1.66238 0.42317 0.79116 39 3PZ -0.45317 1.62381 -1.11047 0.85291 0.22187 40 4XX -0.01885 0.01328 -0.02540 0.01857 -0.00325 41 4YY 0.00709 0.00988 0.06495 0.00386 0.03558 42 4ZZ -0.03114 0.01744 -0.07994 -0.03202 -0.03982 43 4XY -0.02636 0.00761 -0.02749 -0.00940 -0.00297 44 4XZ 0.02744 -0.03115 0.00584 -0.02194 -0.03277 45 4YZ 0.01744 -0.05800 0.04534 -0.03358 0.01635 46 4 C 1S -0.02135 0.00682 0.00467 0.00554 -0.00764 47 2S 0.01089 -0.10175 -0.14382 -0.02003 0.32306 48 2PX -0.21913 0.07786 -0.06356 -0.00431 -0.19868 49 2PY 0.12677 0.24810 -0.09353 0.08476 0.20395 50 2PZ 0.26858 -0.38530 0.18895 -0.05530 0.36308 51 3S 0.25255 -0.06325 1.07435 -0.75906 -0.90241 52 3PX 0.39125 -0.32406 0.35871 0.05432 0.50392 53 3PY -0.19465 -1.47907 0.48930 -0.66697 -0.63492 54 3PZ -0.87684 2.04316 -1.23570 0.10022 -0.88013 55 4XX 0.02893 -0.02090 -0.01252 -0.00048 0.02032 56 4YY -0.01101 0.02738 -0.01767 -0.03665 0.00913 57 4ZZ -0.02052 -0.03478 0.04457 0.02691 0.02659 58 4XY 0.03164 -0.00488 0.00548 -0.06954 0.01821 59 4XZ -0.00052 0.02678 -0.00991 -0.03463 0.04271 60 4YZ -0.07044 0.02099 0.00345 0.04746 -0.04592 61 5 H 1S -0.26150 -0.04348 0.03299 0.31310 -0.18752 62 2S 0.83039 0.58301 -0.28894 -0.08062 1.15481 63 6 H 1S -0.26145 0.04370 -0.03302 0.31314 -0.18753 64 2S 0.83010 -0.58334 0.28852 -0.08061 1.15487 65 7 C 1S -0.00489 -0.00326 0.00750 0.00911 -0.00625 66 2S -0.39774 -0.14912 0.03113 -0.21426 0.36050 67 2PX 0.15074 0.05266 -0.00037 -0.14326 0.00950 68 2PY 0.14616 0.11962 0.09801 0.13279 -0.16700 69 2PZ 0.23058 0.23742 0.21023 0.18805 -0.25261 70 3S 0.96457 0.20218 -0.52376 0.49921 -0.83153 71 3PX -0.19083 0.11950 0.26756 0.34795 -0.10294 72 3PY -0.39898 -0.54064 -0.67944 -0.25392 0.45270 73 3PZ -0.43048 -0.83588 -0.78714 -0.44442 0.58991 74 4XX -0.03896 -0.01943 -0.02124 -0.02173 0.02828 75 4YY -0.01889 -0.02140 -0.02187 -0.01305 0.01992 76 4ZZ -0.00332 -0.00287 0.02032 0.01893 0.00552 77 4XY -0.02731 -0.00249 -0.00117 -0.04093 0.04943 78 4XZ 0.00387 0.00817 -0.00977 -0.05603 0.00385 79 4YZ 0.05371 0.00733 0.01585 0.01928 -0.05180 80 8 H 1S 0.14593 0.06540 0.15908 0.16360 -0.22160 81 2S -0.76287 -0.78346 -0.69963 -0.68039 0.92322 82 9 C 1S -0.00489 0.00326 -0.00750 0.00910 -0.00625 83 2S -0.39769 0.14927 -0.03099 -0.21431 0.36039 84 2PX 0.15072 -0.05280 0.00035 -0.14325 0.00951 85 2PY -0.14613 0.11968 0.09808 -0.13287 0.16704 86 2PZ 0.23042 -0.23753 -0.21034 0.18801 -0.25258 87 3S 0.96468 -0.20254 0.52341 0.49950 -0.83115 88 3PX -0.19104 -0.11930 -0.26761 0.34787 -0.10306 89 3PY 0.39857 -0.54084 -0.67963 0.25395 -0.45286 90 3PZ -0.42991 0.83600 0.78730 -0.44418 0.58998 91 4XX -0.03894 0.01944 0.02127 -0.02173 0.02827 92 4YY -0.01886 0.02141 0.02188 -0.01305 0.01991 93 4ZZ -0.00334 0.00288 -0.02035 0.01893 0.00552 94 4XY 0.02731 -0.00250 -0.00119 0.04094 -0.04944 95 4XZ 0.00387 -0.00819 0.00980 -0.05603 0.00384 96 4YZ -0.05371 0.00735 0.01587 -0.01928 0.05180 97 10 H 1S 0.14588 -0.06543 -0.15920 0.16361 -0.22157 98 2S -0.76238 0.78371 0.70002 -0.68036 0.92323 99 11 H 1S 0.12055 0.00803 0.34298 0.05385 0.27982 100 2S -0.57943 0.18623 -1.46270 -0.38791 -0.70953 101 12 H 1S 0.12036 -0.00808 -0.34316 0.05375 0.27978 102 2S -0.57889 -0.18609 1.46337 -0.38718 -0.70929 103 13 C 1S 0.00605 -0.00292 -0.00259 -0.02600 -0.00465 104 2S -0.41324 0.17294 -0.01458 -0.02928 0.19113 105 2PX -0.10038 0.44451 0.05106 -0.05770 0.11022 106 2PY -0.10048 -0.11290 0.07020 0.01968 0.00373 107 2PZ 0.13677 0.23747 0.33662 -0.04362 0.11734 108 3S 0.72193 -0.21485 0.28243 0.75950 0.05610 109 3PX 0.09288 -1.51579 0.07546 -0.08288 -0.37014 110 3PY 0.05492 0.90329 -0.73495 0.30432 0.07310 111 3PZ -0.25137 -0.42190 -1.16550 0.19503 -0.21947 112 4XX 0.01075 -0.03549 -0.01361 -0.03490 -0.01976 113 4YY -0.07126 0.00137 0.00113 0.03682 0.03703 114 4ZZ -0.00708 0.05814 0.01591 -0.01897 0.02126 115 4XY 0.07031 -0.02944 0.02389 0.00858 0.00994 116 4XZ 0.00607 -0.02386 -0.02676 -0.03472 -0.04777 117 4YZ -0.00878 0.00301 -0.03641 0.05581 0.01272 118 14 H 1S 0.02973 0.17697 0.02075 -0.32013 -0.10526 119 2S -0.29201 -0.72303 -0.69444 0.23322 -0.16401 120 15 H 1S 0.29714 -0.27495 -0.11332 -0.21171 -0.12962 121 2S -0.47005 1.08769 0.31834 -0.02445 0.39439 122 16 C 1S 0.00606 0.00290 0.00259 -0.02600 -0.00465 123 2S -0.41328 -0.17269 0.01467 -0.02924 0.19114 124 2PX -0.10068 -0.44439 -0.05096 -0.05757 0.11025 125 2PY 0.10035 -0.11305 0.07016 -0.01959 -0.00366 126 2PZ 0.13652 -0.23753 -0.33663 -0.04372 0.11726 127 3S 0.72184 0.21458 -0.28296 0.75936 0.05612 128 3PX 0.09381 1.51544 -0.07539 -0.08342 -0.37039 129 3PY -0.05437 0.90351 -0.73491 -0.30521 -0.07367 130 3PZ -0.25088 0.42210 1.16539 0.19558 -0.21914 131 4XX 0.01080 0.03548 0.01361 -0.03490 -0.01974 132 4YY -0.07127 -0.00133 -0.00112 0.03682 0.03702 133 4ZZ -0.00713 -0.05814 -0.01590 -0.01896 0.02126 134 4XY -0.07030 -0.02940 0.02392 -0.00857 -0.00994 135 4XZ 0.00609 0.02384 0.02678 -0.03471 -0.04778 136 4YZ 0.00876 0.00299 -0.03638 -0.05583 -0.01273 137 17 H 1S 0.02957 -0.17708 -0.02061 -0.32004 -0.10529 138 2S -0.29132 0.72322 0.69436 0.23327 -0.16389 139 18 H 1S 0.29733 0.27467 0.11328 -0.21172 -0.12960 140 2S -0.47075 -1.08727 -0.31812 -0.02429 0.39436 141 19 O 1S -0.00654 -0.00312 -0.00205 -0.00257 0.00884 142 2S 0.06954 0.01691 0.01115 -0.22847 -0.02622 143 2PX -0.09038 0.06261 0.00436 -0.03047 0.07712 144 2PY -0.07762 -0.04279 -0.00120 0.20600 0.15543 145 2PZ -0.05068 0.08822 0.01986 -0.10001 0.08494 146 3S -0.08904 0.10436 0.19050 0.28776 -0.15905 147 3PX 0.06674 -0.00273 0.08753 0.16553 -0.13363 148 3PY 0.21573 0.11026 0.05426 -0.26981 -0.34770 149 3PZ 0.04556 -0.05058 -0.02656 0.06651 -0.12716 150 4XX -0.00987 0.00648 0.01087 -0.07683 -0.00313 151 4YY 0.06133 0.00883 0.01547 -0.06123 -0.03346 152 4ZZ 0.00614 0.00325 -0.01258 -0.09615 0.00737 153 4XY 0.01308 0.01408 0.02008 0.03746 -0.00435 154 4XZ 0.02069 0.00265 -0.01088 0.01819 -0.00750 155 4YZ 0.00499 0.00704 -0.00349 -0.03303 0.01019 156 20 O 1S -0.00654 0.00313 0.00205 -0.00256 0.00884 157 2S 0.06953 -0.01701 -0.01106 -0.22848 -0.02619 158 2PX -0.09041 -0.06257 -0.00434 -0.03045 0.07713 159 2PY 0.07760 -0.04289 -0.00112 -0.20598 -0.15540 160 2PZ -0.05071 -0.08820 -0.01978 -0.10003 0.08490 161 3S -0.08916 -0.10424 -0.19057 0.28767 -0.15917 162 3PX 0.06673 0.00271 -0.08759 0.16545 -0.13370 163 3PY -0.21567 0.11045 0.05414 0.26980 0.34766 164 3PZ 0.04558 0.05057 0.02651 0.06656 -0.12706 165 4XX -0.00988 -0.00649 -0.01084 -0.07683 -0.00312 166 4YY 0.06132 -0.00888 -0.01546 -0.06124 -0.03345 167 4ZZ 0.00615 -0.00328 0.01262 -0.09615 0.00739 168 4XY -0.01308 0.01408 0.02010 -0.03746 0.00436 169 4XZ 0.02070 -0.00265 0.01087 0.01820 -0.00749 170 4YZ -0.00498 0.00704 -0.00351 0.03303 -0.01020 171 21 C 1S 0.01458 0.00000 0.00000 -0.00425 0.01177 172 2S -0.12101 -0.00005 0.00019 -0.79096 -0.10165 173 2PX 0.00966 0.00003 -0.00005 0.27495 0.06511 174 2PY 0.00002 0.00342 0.00625 0.00001 0.00000 175 2PZ -0.20263 0.00004 0.00006 -0.15269 -0.02867 176 3S 0.15091 0.00017 -0.00046 2.08144 0.36054 177 3PX -0.20487 0.00003 0.00005 -0.22263 0.15407 178 3PY -0.00005 0.00902 -0.06147 -0.00003 -0.00002 179 3PZ 0.74333 -0.00021 -0.00013 0.09566 -0.05905 180 4XX 0.05562 -0.00002 0.00000 -0.02244 -0.01680 181 4YY -0.05514 0.00001 0.00002 -0.03571 0.01914 182 4ZZ -0.00945 0.00000 0.00000 0.00222 0.02530 183 4XY 0.00000 0.01254 0.00059 0.00000 -0.00001 184 4XZ -0.00026 0.00000 0.00000 -0.01683 0.01496 185 4YZ 0.00000 -0.00489 -0.00418 0.00000 0.00000 186 22 H 1S 0.20643 -0.00003 -0.00006 0.16746 0.05304 187 2S -0.04326 -0.00008 0.00014 -0.66454 -0.06475 188 23 H 1S 0.02078 0.00003 -0.00004 0.23787 0.18565 189 2S -0.53269 0.00007 0.00023 -0.80019 -0.16573 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95056 0.96227 0.97337 0.98560 1 1 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01005 2 2S 0.29410 -0.23102 0.13970 -0.41402 -0.47073 3 2PX 0.03954 0.13851 0.05342 -0.02775 -0.07733 4 2PY -0.10518 0.12461 0.19166 0.22529 -0.08729 5 2PZ 0.09016 -0.16169 0.06443 0.03421 -0.06208 6 3S -0.45311 0.64565 -0.56167 1.29582 2.00046 7 3PX -0.12670 -0.22386 0.10726 0.43730 -0.07665 8 3PY -0.06237 -0.26463 -1.00052 -1.98242 0.70068 9 3PZ -0.00030 0.25022 -0.60282 -1.16870 0.52192 10 4XX 0.02941 -0.00714 0.00573 -0.01882 -0.03156 11 4YY 0.04953 -0.02603 -0.02120 -0.03616 0.00084 12 4ZZ -0.03564 0.00571 0.02246 0.00814 -0.03676 13 4XY -0.03044 -0.01272 0.01631 0.00657 -0.02416 14 4XZ 0.00679 -0.00223 -0.02805 -0.02086 0.02833 15 4YZ 0.04626 -0.02891 -0.00581 0.00981 0.03072 16 2 C 1S -0.00459 -0.00595 0.00522 -0.00838 -0.01181 17 2S 0.31140 -0.30315 0.01767 0.16819 -0.14211 18 2PX -0.04564 -0.04965 0.03406 0.02382 -0.00371 19 2PY -0.38753 0.27610 0.01886 -0.18981 0.04393 20 2PZ -0.07834 -0.00671 0.04947 0.27820 0.21103 21 3S -0.66512 0.84236 -0.48373 -1.70576 0.72654 22 3PX 0.17128 0.21587 -0.16189 0.24325 0.21442 23 3PY 0.80635 -0.34715 -0.13482 0.27456 -0.19051 24 3PZ -0.05396 -0.19689 -0.54724 -2.11698 -0.57488 25 4XX -0.00387 -0.03731 0.01879 0.07710 0.00589 26 4YY -0.02878 0.02240 0.00613 -0.01800 -0.05911 27 4ZZ 0.08430 -0.03672 -0.02271 -0.07328 0.02614 28 4XY -0.01546 0.00402 0.05137 0.04805 -0.02971 29 4XZ 0.01148 0.02587 -0.02627 0.02439 -0.00075 30 4YZ -0.01144 -0.00128 0.01510 0.02649 -0.02532 31 3 C 1S -0.00458 -0.00594 -0.00522 0.00838 0.01181 32 2S 0.31141 -0.30326 -0.01779 -0.16826 0.14209 33 2PX -0.04567 -0.04960 -0.03405 -0.02381 0.00372 34 2PY 0.38756 -0.27616 0.01874 -0.18985 0.04391 35 2PZ -0.07837 -0.00675 -0.04946 -0.27822 -0.21105 36 3S -0.66505 0.84276 0.48397 1.70592 -0.72648 37 3PX 0.17119 0.21581 0.16198 -0.24320 -0.21440 38 3PY -0.80642 0.34740 -0.13459 0.27460 -0.19061 39 3PZ -0.05359 -0.19685 0.54721 2.11716 0.57493 40 4XX -0.00387 -0.03730 -0.01881 -0.07710 -0.00589 41 4YY -0.02878 0.02239 -0.00612 0.01800 0.05911 42 4ZZ 0.08432 -0.03673 0.02270 0.07327 -0.02615 43 4XY 0.01546 -0.00405 0.05136 0.04802 -0.02972 44 4XZ 0.01147 0.02585 0.02628 -0.02439 0.00075 45 4YZ 0.01144 0.00128 0.01510 0.02648 -0.02530 46 4 C 1S -0.00330 -0.00178 -0.00184 -0.00021 0.01005 47 2S 0.29415 -0.23101 -0.13980 0.41407 0.47075 48 2PX 0.03952 0.13858 -0.05339 0.02768 0.07733 49 2PY 0.10526 -0.12460 0.19162 0.22532 -0.08729 50 2PZ 0.09017 -0.16173 -0.06448 -0.03416 0.06209 51 3S -0.45323 0.64566 0.56191 -1.29604 -2.00053 52 3PX -0.12669 -0.22398 -0.10719 -0.43694 0.07656 53 3PY 0.06185 0.26451 -1.00056 -1.98274 0.70074 54 3PZ -0.00014 0.25030 0.60279 1.16842 -0.52186 55 4XX 0.02940 -0.00714 -0.00573 0.01882 0.03157 56 4YY 0.04955 -0.02604 0.02118 0.03616 -0.00084 57 4ZZ -0.03566 0.00571 -0.02246 -0.00813 0.03676 58 4XY 0.03044 0.01272 0.01629 0.00656 -0.02414 59 4XZ 0.00680 -0.00224 0.02805 0.02086 -0.02833 60 4YZ -0.04625 0.02891 -0.00579 0.00982 0.03072 61 5 H 1S -0.28599 0.09416 0.12572 0.16349 -0.17214 62 2S 0.34959 -0.49397 -0.03154 -0.39382 -0.24624 63 6 H 1S -0.28601 0.09421 -0.12564 -0.16346 0.17210 64 2S 0.34973 -0.49404 0.03135 0.39397 0.24629 65 7 C 1S 0.00373 0.00230 0.00986 0.01328 -0.00074 66 2S 0.12455 0.24940 0.19019 -0.04715 -0.64295 67 2PX -0.09305 -0.15003 0.04022 0.05847 -0.02038 68 2PY -0.03900 -0.07763 0.07900 -0.05723 -0.05214 69 2PZ 0.04488 -0.06239 0.08622 0.00467 0.26751 70 3S -0.18154 -0.67254 -1.06314 0.19919 2.50838 71 3PX 0.15091 0.30258 0.07902 -0.63736 -0.40928 72 3PY 0.08811 0.29822 -0.66508 0.29468 0.62092 73 3PZ -0.02569 0.14352 -0.52798 0.19377 -0.72072 74 4XX 0.02841 0.00518 -0.00122 -0.01167 -0.00746 75 4YY -0.00142 0.00943 -0.00904 0.00977 0.00057 76 4ZZ 0.00310 0.00926 0.01371 0.01907 -0.02251 77 4XY 0.02313 -0.01127 -0.01149 -0.00043 0.00699 78 4XZ -0.02628 -0.01702 0.00277 0.01190 -0.01172 79 4YZ 0.01465 -0.07992 0.00315 0.00799 0.01046 80 8 H 1S 0.01106 -0.15508 0.05321 0.17763 0.18524 81 2S 0.05152 0.57694 -0.43574 0.10253 -0.86953 82 9 C 1S 0.00373 0.00230 -0.00986 -0.01329 0.00074 83 2S 0.12446 0.24948 -0.19014 0.04713 0.64300 84 2PX -0.09304 -0.15002 -0.04029 -0.05841 0.02035 85 2PY 0.03905 0.07758 0.07903 -0.05721 -0.05212 86 2PZ 0.04489 -0.06240 -0.08625 -0.00472 -0.26751 87 3S -0.18116 -0.67310 1.06300 -0.19906 -2.50837 88 3PX 0.15097 0.30271 -0.07886 0.63730 0.40937 89 3PY -0.08833 -0.29791 -0.66521 0.29472 0.62088 90 3PZ -0.02574 0.14338 0.52797 -0.19361 0.72085 91 4XX 0.02840 0.00518 0.00122 0.01167 0.00745 92 4YY -0.00141 0.00940 0.00904 -0.00977 -0.00057 93 4ZZ 0.00309 0.00928 -0.01371 -0.01908 0.02253 94 4XY -0.02313 0.01128 -0.01148 -0.00043 0.00697 95 4XZ -0.02628 -0.01700 -0.00278 -0.01190 0.01172 96 4YZ -0.01465 0.07993 0.00318 0.00799 0.01045 97 10 H 1S 0.01103 -0.15511 -0.05327 -0.17766 -0.18522 98 2S 0.05154 0.57690 0.43593 -0.10242 0.86955 99 11 H 1S -0.29942 0.18708 -0.04281 0.08068 0.08776 100 2S 0.93927 -0.59469 0.14539 -0.46014 -0.00351 101 12 H 1S -0.29943 0.18706 0.04288 -0.08065 -0.08770 102 2S 0.93920 -0.59446 -0.14569 0.45992 0.00344 103 13 C 1S 0.01139 0.00821 0.02506 -0.00752 0.00996 104 2S -0.21560 -0.39435 -0.70423 0.17466 -0.18462 105 2PX -0.15061 -0.30679 -0.20013 0.04002 -0.10954 106 2PY -0.00988 -0.19612 -0.21218 -0.01802 -0.17255 107 2PZ -0.17918 0.19509 0.25216 -0.08231 0.02691 108 3S 0.19497 0.80490 1.64225 0.02160 0.49427 109 3PX 0.39651 0.58466 0.11405 -0.74182 0.05451 110 3PY 0.03946 0.16853 0.43277 0.55862 0.90884 111 3PZ 0.22524 -0.32012 -0.75648 -0.12935 0.16147 112 4XX 0.03286 0.00020 0.02844 0.10918 -0.03229 113 4YY -0.04091 -0.07177 -0.04729 0.00713 -0.02118 114 4ZZ -0.01777 0.00945 -0.04871 -0.09482 0.03781 115 4XY -0.00978 0.00394 0.01983 0.01478 0.00560 116 4XZ 0.02099 0.03068 0.06514 -0.03664 -0.00145 117 4YZ -0.03206 -0.06576 -0.00838 0.02978 -0.01079 118 14 H 1S 0.10635 0.38343 0.32176 -0.45471 0.25606 119 2S 0.05705 -0.74645 -1.05344 0.37206 -0.51823 120 15 H 1S 0.15872 0.21072 0.54829 0.14269 0.07340 121 2S -0.47321 -0.66886 -0.93361 -0.00485 -0.35366 122 16 C 1S 0.01139 0.00822 -0.02506 0.00752 -0.00996 123 2S -0.21560 -0.39463 0.70405 -0.17461 0.18474 124 2PX -0.15060 -0.30689 0.20003 -0.04001 0.10957 125 2PY 0.00985 0.19616 -0.21206 -0.01804 -0.17253 126 2PZ -0.17915 0.19516 -0.25209 0.08235 -0.02693 127 3S 0.19489 0.80544 -1.64180 -0.02167 -0.49446 128 3PX 0.39660 0.58468 -0.11390 0.74163 -0.05466 129 3PY -0.03915 -0.16867 0.43262 0.55876 0.90884 130 3PZ 0.22510 -0.32020 0.75638 0.12931 -0.16139 131 4XX 0.03285 0.00021 -0.02845 -0.10919 0.03229 132 4YY -0.04091 -0.07181 0.04726 -0.00712 0.02120 133 4ZZ -0.01776 0.00944 0.04872 0.09483 -0.03780 134 4XY 0.00980 -0.00394 0.01982 0.01475 0.00560 135 4XZ 0.02099 0.03070 -0.06512 0.03664 0.00144 136 4YZ 0.03207 0.06576 -0.00837 0.02975 -0.01078 137 17 H 1S 0.10638 0.38357 -0.32162 0.45469 -0.25608 138 2S 0.05701 -0.74672 1.05312 -0.37209 0.51828 139 18 H 1S 0.15870 0.21097 -0.54822 -0.14269 -0.07342 140 2S -0.47315 -0.66926 0.93334 0.00493 0.35373 141 19 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 142 2S -0.08006 -0.08938 0.10180 0.19500 -0.21930 143 2PX 0.11503 0.02828 0.02001 -0.04354 -0.05855 144 2PY 0.15134 0.10386 -0.08887 -0.23631 0.06530 145 2PZ 0.04847 -0.02434 0.11113 -0.14188 -0.32045 146 3S 0.01609 0.16732 -0.02021 -0.54843 0.29805 147 3PX -0.06905 0.06684 0.10283 0.01612 -0.03496 148 3PY -0.27600 -0.22144 0.18425 0.29835 -0.15360 149 3PZ -0.05884 0.03339 -0.16005 0.23842 0.59689 150 4XX -0.03935 0.01360 0.04772 0.07278 -0.10711 151 4YY -0.02901 -0.06256 0.02844 0.02160 -0.07284 152 4ZZ -0.02123 -0.03377 0.02372 0.07956 -0.03746 153 4XY 0.02842 -0.00123 0.01336 -0.00088 -0.01077 154 4XZ -0.00959 -0.01253 -0.00891 0.01055 0.01985 155 4YZ -0.01981 -0.01954 -0.00567 -0.00001 0.00772 156 20 O 1S 0.00305 0.00299 0.00211 -0.00136 0.00232 157 2S -0.08007 -0.08933 -0.10185 -0.19497 0.21932 158 2PX 0.11504 0.02827 -0.01998 0.04354 0.05856 159 2PY -0.15137 -0.10380 -0.08889 -0.23631 0.06523 160 2PZ 0.04846 -0.02432 -0.11113 0.14189 0.32044 161 3S 0.01613 0.16734 0.02030 0.54832 -0.29812 162 3PX -0.06904 0.06692 -0.10284 -0.01617 0.03494 163 3PY 0.27604 0.22129 0.18429 0.29836 -0.15348 164 3PZ -0.05882 0.03333 0.16004 -0.23842 -0.59687 165 4XX -0.03936 0.01362 -0.04772 -0.07278 0.10713 166 4YY -0.02903 -0.06256 -0.02847 -0.02159 0.07283 167 4ZZ -0.02122 -0.03375 -0.02374 -0.07955 0.03747 168 4XY -0.02842 0.00123 0.01336 -0.00088 -0.01076 169 4XZ -0.00960 -0.01253 0.00891 -0.01055 -0.01985 170 4YZ 0.01981 0.01954 -0.00567 -0.00001 0.00772 171 21 C 1S -0.00176 -0.00921 0.00000 0.00000 0.00000 172 2S -0.63062 -0.22676 -0.00004 0.00001 -0.00001 173 2PX 0.31095 0.17998 0.00003 -0.00002 0.00003 174 2PY 0.00001 -0.00003 0.05364 0.07031 -0.10999 175 2PZ -0.09724 0.10637 0.00002 -0.00001 -0.00001 176 3S 1.69459 0.75653 0.00013 -0.00006 0.00005 177 3PX -0.24915 -0.10125 -0.00002 0.00001 0.00000 178 3PY 0.00000 0.00009 -0.19190 -0.09746 0.42783 179 3PZ 0.02704 -0.62175 -0.00013 0.00007 -0.00001 180 4XX -0.03713 -0.07259 -0.00001 0.00001 -0.00001 181 4YY -0.04325 0.02751 0.00000 0.00000 0.00001 182 4ZZ 0.02588 0.02302 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.02465 0.05421 -0.03407 184 4XZ 0.00284 -0.00553 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00081 -0.03211 -0.04366 186 22 H 1S 0.18769 -0.03779 -0.00001 0.00001 0.00002 187 2S -0.64876 -0.38023 -0.00007 0.00003 -0.00003 188 23 H 1S 0.30396 0.15591 0.00003 0.00000 0.00003 189 2S -0.72418 0.04720 0.00001 -0.00002 -0.00001 106 107 108 109 110 V V V V V Eigenvalues -- 1.01134 1.05343 1.07613 1.12041 1.12968 1 1 C 1S -0.01225 -0.01782 0.00087 -0.01792 -0.01861 2 2S -0.25326 -0.47005 0.26314 -0.57025 -0.57887 3 2PX 0.10732 0.18205 -0.03418 -0.01035 -0.01569 4 2PY -0.17237 0.19601 0.00230 0.03417 -0.08307 5 2PZ -0.16648 0.01386 -0.00169 0.08440 0.13573 6 3S 0.94698 1.63516 -1.27403 2.13192 1.08322 7 3PX -0.47133 -0.43222 -0.22186 0.13325 0.18702 8 3PY 1.85622 -1.08565 0.14337 -0.46756 0.22610 9 3PZ 1.14259 0.23063 0.57178 -0.76988 -0.74465 10 4XX 0.01239 0.01705 0.00579 0.01735 0.06973 11 4YY 0.01804 -0.01085 0.00340 -0.08730 -0.09307 12 4ZZ -0.06834 -0.06250 -0.00052 0.00413 -0.03700 13 4XY -0.00526 -0.08430 0.00268 0.00969 0.08913 14 4XZ 0.02144 0.00014 -0.01906 0.01590 -0.02444 15 4YZ 0.00003 0.00551 -0.00297 0.06786 0.03645 16 2 C 1S -0.00566 -0.00337 -0.01649 0.00762 0.00633 17 2S -0.48272 -0.25498 -0.05851 0.61546 0.39177 18 2PX 0.10997 0.03873 -0.11551 -0.14480 -0.00053 19 2PY 0.04364 0.00364 0.04981 -0.02592 -0.04864 20 2PZ -0.08669 0.12298 -0.12825 0.13268 0.02117 21 3S 1.94339 0.18210 0.89615 -2.10045 -1.58560 22 3PX -0.27114 0.33436 -0.10009 0.46132 -0.15609 23 3PY -0.15701 0.67642 0.28439 -0.41998 -0.55351 24 3PZ 1.00257 -0.89504 0.71241 -1.01371 -0.01950 25 4XX 0.01339 -0.09734 -0.04946 0.03111 0.08620 26 4YY -0.08138 0.08021 0.01173 0.03445 -0.00406 27 4ZZ 0.02777 -0.01446 0.01839 -0.01997 -0.03876 28 4XY -0.02209 0.03288 0.01680 -0.00428 0.06994 29 4XZ 0.02107 0.03608 -0.00035 -0.03608 -0.01508 30 4YZ -0.00760 -0.04068 0.00559 0.01065 0.01083 31 3 C 1S 0.00565 -0.00338 0.01649 0.00761 0.00633 32 2S 0.48253 -0.25511 0.05875 0.61483 0.39185 33 2PX -0.10998 0.03869 0.11552 -0.14476 -0.00056 34 2PY 0.04353 -0.00368 0.04983 0.02611 0.04872 35 2PZ 0.08665 0.12290 0.12839 0.13257 0.02112 36 3S -1.94268 0.18307 -0.89744 -2.09932 -1.58593 37 3PX 0.27117 0.33431 0.10025 0.46067 -0.15619 38 3PY -0.15691 -0.67647 0.28444 0.41969 0.55309 39 3PZ -1.00258 -0.89444 -0.71318 -1.01337 -0.01928 40 4XX -0.01341 -0.09736 0.04942 0.03116 0.08620 41 4YY 0.08137 0.08018 -0.01167 0.03439 -0.00405 42 4ZZ -0.02778 -0.01444 -0.01841 -0.02002 -0.03876 43 4XY -0.02210 -0.03290 0.01679 0.00425 -0.06993 44 4XZ -0.02107 0.03607 0.00034 -0.03602 -0.01508 45 4YZ -0.00759 0.04070 0.00561 -0.01070 -0.01082 46 4 C 1S 0.01225 -0.01782 -0.00088 -0.01791 -0.01861 47 2S 0.25333 -0.46999 -0.26365 -0.56972 -0.57880 48 2PX -0.10725 0.18208 0.03428 -0.01037 -0.01574 49 2PY -0.17242 -0.19593 0.00219 -0.03415 0.08305 50 2PZ 0.16643 0.01382 0.00173 0.08439 0.13576 51 3S -0.94717 1.63478 1.27583 2.12966 1.08270 52 3PX 0.47096 -0.43262 0.22173 0.13366 0.18713 53 3PY 1.85642 1.08494 0.14413 0.46771 -0.22581 54 3PZ -1.14223 0.23136 -0.57206 -0.77046 -0.74481 55 4XX -0.01239 0.01703 -0.00577 0.01740 0.06976 56 4YY -0.01803 -0.01082 -0.00345 -0.08728 -0.09309 57 4ZZ 0.06834 -0.06252 0.00049 0.00413 -0.03701 58 4XY -0.00524 0.08431 0.00270 -0.00972 -0.08910 59 4XZ -0.02143 0.00015 0.01907 0.01584 -0.02446 60 4YZ 0.00003 -0.00551 -0.00300 -0.06781 -0.03645 61 5 H 1S -0.04809 -0.31560 -0.05809 0.01438 0.12006 62 2S -0.16501 -0.57633 0.00075 -0.07597 0.11659 63 6 H 1S 0.04806 -0.31569 0.05798 0.01484 0.12010 64 2S 0.16492 -0.57634 -0.00105 -0.07557 0.11667 65 7 C 1S -0.01205 0.01974 0.00240 -0.01327 0.01070 66 2S -0.49437 0.16896 0.42430 0.10501 0.37531 67 2PX -0.01273 -0.02773 0.16503 0.02629 0.09723 68 2PY 0.02544 0.15417 0.10220 -0.06222 0.04479 69 2PZ 0.01019 0.22999 0.07962 0.09275 0.07942 70 3S 0.69353 0.09717 -2.26565 -0.04021 -0.17744 71 3PX 0.42210 -0.08956 0.12837 -0.24033 -0.05713 72 3PY -0.10804 -0.35097 -1.61264 0.25679 -0.35279 73 3PZ -0.65462 -0.37855 -1.17962 0.03170 -0.13680 74 4XX -0.05502 0.03036 0.06579 -0.09511 0.00090 75 4YY -0.01491 0.03873 -0.01311 0.00412 0.05308 76 4ZZ -0.04770 -0.03891 -0.05620 0.06806 -0.02828 77 4XY -0.00481 0.04592 0.03779 0.06906 0.03428 78 4XZ 0.09751 0.00819 0.02849 -0.02210 -0.02326 79 4YZ -0.02184 0.01034 -0.03333 0.02459 -0.07044 80 8 H 1S -0.13600 0.12894 -0.39390 0.13680 -0.11574 81 2S -0.41760 -0.44682 -0.30549 -0.03873 0.04136 82 9 C 1S 0.01205 0.01974 -0.00240 -0.01326 0.01070 83 2S 0.49442 0.16899 -0.42421 0.10468 0.37528 84 2PX 0.01273 -0.02768 -0.16506 0.02616 0.09724 85 2PY 0.02545 -0.15424 0.10213 0.06250 -0.04481 86 2PZ -0.01016 0.23001 -0.07952 0.09292 0.07942 87 3S -0.69348 0.09643 2.26568 -0.03865 -0.17735 88 3PX -0.42213 -0.08950 -0.12833 -0.23975 -0.05711 89 3PY -0.10808 0.35175 -1.61261 -0.25777 0.35285 90 3PZ 0.65465 -0.37914 1.17920 0.03036 -0.13685 91 4XX 0.05504 0.03038 -0.06583 -0.09500 0.00090 92 4YY 0.01491 0.03872 0.01314 0.00414 0.05307 93 4ZZ 0.04770 -0.03894 0.05618 0.06797 -0.02827 94 4XY -0.00482 -0.04595 0.03774 -0.06907 -0.03428 95 4XZ -0.09752 0.00821 -0.02848 -0.02210 -0.02326 96 4YZ -0.02185 -0.01031 -0.03335 -0.02452 0.07046 97 10 H 1S 0.13600 0.12877 0.39395 0.13632 -0.11578 98 2S 0.41760 -0.44711 0.30521 -0.03884 0.04134 99 11 H 1S 0.12911 0.35146 -0.02047 -0.06628 -0.18976 100 2S 0.19408 -0.08078 0.07445 0.23500 0.12642 101 12 H 1S -0.12901 0.35147 0.02059 -0.06623 -0.18982 102 2S -0.19431 -0.08073 -0.07435 0.23496 0.12618 103 13 C 1S 0.00787 0.00179 -0.00037 0.00446 -0.00755 104 2S 0.10851 0.30129 0.00417 0.02653 -0.13526 105 2PX 0.05107 0.13018 0.00567 0.11819 0.08255 106 2PY -0.00842 0.01765 0.04177 0.05592 0.02276 107 2PZ -0.03561 -0.17461 0.06263 0.13856 0.18881 108 3S -0.60060 -1.23039 0.09710 -0.30746 0.71176 109 3PX -0.08917 0.17909 0.07238 -0.32583 -0.46210 110 3PY 0.06837 -0.11230 -0.38071 -0.27663 0.07552 111 3PZ 0.25807 0.08648 -0.09186 -0.17411 -0.23273 112 4XX -0.01777 0.03251 -0.00947 0.00138 -0.04851 113 4YY 0.00184 0.04881 0.00451 -0.00921 -0.02343 114 4ZZ 0.03097 -0.04386 0.01450 0.01689 0.05307 115 4XY -0.00476 0.02495 -0.00664 -0.01106 0.03050 116 4XZ -0.00641 -0.06070 0.00503 0.01925 -0.02582 117 4YZ -0.01708 -0.09324 0.00049 0.03596 0.06469 118 14 H 1S 0.11752 -0.15199 0.03943 0.04295 -0.02159 119 2S 0.05268 0.45537 -0.05971 -0.12370 -0.38531 120 15 H 1S -0.00976 -0.14387 -0.03359 0.06462 0.01682 121 2S 0.17955 0.22765 0.11817 0.28400 0.22223 122 16 C 1S -0.00787 0.00179 0.00037 0.00449 -0.00756 123 2S -0.10841 0.30128 -0.00419 0.02691 -0.13530 124 2PX -0.05113 0.13016 -0.00560 0.11840 0.08254 125 2PY -0.00840 -0.01763 0.04176 -0.05593 -0.02277 126 2PZ 0.03555 -0.17458 -0.06263 0.13860 0.18883 127 3S 0.60029 -1.23031 -0.09724 -0.30874 0.71199 128 3PX 0.08931 0.17924 -0.07237 -0.32698 -0.46196 129 3PY 0.06845 0.11253 -0.38069 0.27676 -0.07527 130 3PZ -0.25799 0.08645 0.09185 -0.17432 -0.23276 131 4XX 0.01777 0.03249 0.00948 0.00148 -0.04851 132 4YY -0.00183 0.04879 -0.00451 -0.00920 -0.02343 133 4ZZ -0.03097 -0.04383 -0.01452 0.01684 0.05306 134 4XY -0.00476 -0.02494 -0.00662 0.01108 -0.03050 135 4XZ 0.00642 -0.06072 -0.00505 0.01925 -0.02581 136 4YZ -0.01707 0.09324 0.00053 -0.03597 -0.06470 137 17 H 1S -0.11750 -0.15192 -0.03948 0.04292 -0.02157 138 2S -0.05254 0.45525 0.05975 -0.12345 -0.38532 139 18 H 1S 0.00981 -0.14391 0.03353 0.06493 0.01681 140 2S -0.17963 0.22768 -0.11806 0.28462 0.22222 141 19 O 1S -0.01097 0.00403 0.00323 0.00410 0.00962 142 2S 0.21417 0.13378 0.26014 -0.02686 0.20299 143 2PX -0.08250 0.13832 -0.24221 -0.17353 0.12452 144 2PY -0.31256 0.04463 -0.12084 0.28155 -0.23625 145 2PZ 0.23531 0.04161 -0.32210 -0.12899 -0.05317 146 3S -0.27868 -0.21642 -0.26784 0.14124 -0.58612 147 3PX 0.35618 -0.13228 0.57832 0.22592 -0.11854 148 3PY 0.54130 0.01223 0.34029 -0.45850 0.36190 149 3PZ -0.39141 0.02077 0.40819 0.32212 0.16098 150 4XX 0.10166 0.05195 0.01144 0.00726 0.13817 151 4YY -0.00614 -0.00952 0.06238 0.02036 -0.06399 152 4ZZ 0.09340 0.06528 0.15921 -0.07781 0.11546 153 4XY -0.02735 -0.03283 -0.01448 -0.04612 -0.01555 154 4XZ 0.03505 -0.03607 -0.11676 -0.02190 -0.01772 155 4YZ 0.01414 -0.00337 0.02749 -0.00966 0.00056 156 20 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00962 157 2S -0.21414 0.13385 -0.26010 -0.02693 0.20302 158 2PX 0.08265 0.13820 0.24219 -0.17343 0.12447 159 2PY -0.31252 -0.04453 -0.12095 -0.28180 0.23628 160 2PZ -0.23533 0.04147 0.32217 -0.12922 -0.05318 161 3S 0.27855 -0.21645 0.26780 0.14187 -0.58620 162 3PX -0.35643 -0.13201 -0.57821 0.22591 -0.11845 163 3PY 0.54124 -0.01248 0.34040 0.45889 -0.36195 164 3PZ 0.39146 0.02094 -0.40824 0.32249 0.16098 165 4XX -0.10165 0.05195 -0.01141 0.00714 0.13818 166 4YY 0.00613 -0.00953 -0.06240 0.02036 -0.06399 167 4ZZ -0.09337 0.06535 -0.15919 -0.07778 0.11548 168 4XY -0.02736 0.03285 -0.01447 0.04613 0.01556 169 4XZ -0.03506 -0.03609 0.11675 -0.02201 -0.01772 170 4YZ 0.01415 0.00334 0.02749 0.00968 -0.00058 171 21 C 1S 0.00000 -0.00528 0.00000 0.05232 -0.05101 172 2S -0.00006 -0.08701 0.00001 0.81765 -0.78622 173 2PX 0.00001 0.22096 0.00007 0.16829 0.10879 174 2PY 0.16915 -0.00003 0.12324 0.00005 -0.00001 175 2PZ -0.00002 -0.07486 0.00002 0.07340 0.00845 176 3S 0.00009 0.40710 0.00012 -1.40293 1.65062 177 3PX 0.00002 -0.15063 -0.00005 -0.15886 -0.25128 178 3PY -0.56943 0.00010 -0.52691 -0.00009 0.00005 179 3PZ 0.00006 0.12866 -0.00016 -0.58017 -0.19216 180 4XX -0.00002 -0.08739 -0.00002 0.02812 -0.20962 181 4YY -0.00001 0.02557 0.00005 0.10915 -0.00388 182 4ZZ 0.00001 0.02367 -0.00002 0.02922 0.03402 183 4XY 0.06237 0.00000 -0.05638 0.00006 0.00000 184 4XZ 0.00002 0.04282 0.00000 -0.07602 0.09106 185 4YZ 0.02631 0.00004 -0.19720 0.00008 0.00000 186 22 H 1S 0.00003 0.14562 0.00003 0.09504 -0.08850 187 2S -0.00002 -0.23282 -0.00010 0.08095 -0.55417 188 23 H 1S 0.00002 0.09882 0.00004 0.20891 0.00237 189 2S -0.00010 -0.27752 0.00004 0.53713 -0.37970 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14811 1.19960 1.20299 1.25152 1 1 C 1S 0.00071 0.01033 -0.00802 -0.01080 0.00994 2 2S 0.11853 0.38158 -0.00664 -0.34130 0.07677 3 2PX -0.04025 -0.06511 -0.01461 -0.12716 0.09263 4 2PY -0.04177 -0.05391 0.03214 -0.07574 0.02302 5 2PZ 0.00628 0.00934 -0.02428 0.15388 -0.07788 6 3S -0.76698 -1.15514 0.17738 -0.04151 -0.64556 7 3PX 0.52582 -0.06396 -0.13806 0.26878 -0.17579 8 3PY 0.21042 0.16282 -0.30469 -0.73499 0.15662 9 3PZ -0.72466 0.39664 0.20244 -0.98782 0.52273 10 4XX 0.04358 -0.01563 -0.00031 0.03703 -0.03393 11 4YY 0.00495 0.04665 0.01628 -0.01111 0.04271 12 4ZZ -0.02906 0.01733 -0.03820 -0.06221 0.01583 13 4XY 0.02941 -0.05036 -0.01029 -0.01458 0.14149 14 4XZ -0.05650 -0.00731 -0.07835 -0.00880 -0.02793 15 4YZ -0.04871 -0.05235 0.00934 -0.03762 0.00603 16 2 C 1S 0.00036 -0.03050 0.00084 0.01807 -0.02269 17 2S -0.48263 -0.55098 0.17863 0.14716 -0.44891 18 2PX 0.09361 -0.03412 -0.12399 -0.06289 0.09822 19 2PY -0.23621 -0.11112 -0.13145 -0.37719 0.02460 20 2PZ -0.07285 0.00464 -0.05145 -0.04312 0.00609 21 3S 0.30906 2.12357 -0.59273 -1.70603 0.84814 22 3PX -0.57840 0.31716 0.05925 0.53584 -0.73341 23 3PY 0.44766 0.55875 0.58006 1.78532 -0.18546 24 3PZ 0.24944 -0.07820 0.14812 0.07540 0.55806 25 4XX 0.05149 -0.02266 -0.10536 -0.06228 -0.02824 26 4YY -0.04497 -0.03276 0.08742 0.13556 -0.00651 27 4ZZ -0.04515 -0.00933 0.01608 -0.02801 -0.03851 28 4XY 0.04811 -0.02069 0.06520 0.00040 -0.01032 29 4XZ 0.07616 0.04123 0.01863 0.07251 -0.04157 30 4YZ 0.02988 0.00380 -0.00231 -0.06606 0.02951 31 3 C 1S -0.00035 -0.03050 0.00066 -0.01806 -0.02270 32 2S 0.48339 -0.55105 0.17741 -0.14858 -0.44893 33 2PX -0.09375 -0.03412 -0.12347 0.06414 0.09822 34 2PY -0.23624 0.11101 0.12766 -0.37847 -0.02479 35 2PZ 0.07298 0.00471 -0.05104 0.04356 0.00613 36 3S -0.31154 2.12405 -0.57600 1.71087 0.84906 37 3PX 0.57911 0.31720 0.05438 -0.53648 -0.73364 38 3PY 0.44846 -0.55810 -0.56255 1.79080 0.18620 39 3PZ -0.25082 -0.07846 0.14737 -0.07679 0.55773 40 4XX -0.05140 -0.02262 -0.10475 0.06334 -0.02823 41 4YY 0.04498 -0.03280 0.08611 -0.13639 -0.00656 42 4ZZ 0.04511 -0.00932 0.01637 0.02787 -0.03849 43 4XY 0.04812 0.02069 -0.06521 0.00107 0.01036 44 4XZ -0.07622 0.04123 0.01789 -0.07268 -0.04163 45 4YZ 0.02984 -0.00381 0.00170 -0.06608 -0.02955 46 4 C 1S -0.00073 0.01033 -0.00791 0.01087 0.00996 47 2S -0.11920 0.38143 -0.00336 0.34126 0.07726 48 2PX 0.04025 -0.06507 -0.01333 0.12728 0.09266 49 2PY -0.04179 0.05390 -0.03289 -0.07541 -0.02307 50 2PZ -0.00618 0.00928 -0.02580 -0.15361 -0.07794 51 3S 0.76964 -1.15412 0.17802 0.04020 -0.64668 52 3PX -0.52567 -0.06407 -0.14102 -0.26724 -0.17571 53 3PY 0.21081 -0.16334 0.29746 -0.73792 -0.15641 54 3PZ 0.72361 0.39693 0.21251 0.98547 0.52310 55 4XX -0.04355 -0.01564 -0.00069 -0.03702 -0.03395 56 4YY -0.00505 0.04665 0.01639 0.01094 0.04268 57 4ZZ 0.02907 0.01734 -0.03758 0.06256 0.01592 58 4XY 0.02937 0.05035 0.01016 -0.01467 -0.14150 59 4XZ 0.05656 -0.00730 -0.07824 0.00960 -0.02793 60 4YZ -0.04880 0.05233 -0.00973 -0.03754 -0.00605 61 5 H 1S 0.36996 -0.07060 -0.13069 0.06652 -0.01873 62 2S 0.32756 0.13688 -0.18513 0.21737 -0.26600 63 6 H 1S -0.36992 -0.07066 -0.13148 -0.06523 -0.01872 64 2S -0.32755 0.13672 -0.18741 -0.21547 -0.26601 65 7 C 1S 0.00517 0.01875 0.00863 -0.00227 0.01885 66 2S -0.36916 0.18792 0.42576 -0.15513 0.48299 67 2PX -0.17546 0.01021 0.16558 -0.06112 0.21604 68 2PY -0.20099 0.00334 0.02016 0.12776 -0.09727 69 2PZ 0.08629 0.00373 -0.07561 -0.13091 -0.01920 70 3S 1.25892 0.01787 -1.11754 -0.60010 -0.80918 71 3PX 0.78890 -0.43487 0.21769 0.25337 -0.69471 72 3PY 0.93679 -0.09679 -0.00348 -0.78070 0.39634 73 3PZ -1.11290 0.10297 -0.26305 0.28714 0.27153 74 4XX 0.04986 0.04590 0.02234 -0.01376 0.10476 75 4YY -0.00071 0.00141 0.08772 -0.00929 0.00858 76 4ZZ -0.06031 0.03077 -0.11432 -0.01033 -0.03675 77 4XY 0.00080 -0.06568 -0.11779 0.02290 0.03191 78 4XZ 0.03230 -0.00407 -0.05362 0.05196 0.01885 79 4YZ -0.05441 -0.11574 0.00898 0.02840 0.08207 80 8 H 1S -0.34200 0.03368 -0.17991 0.03956 0.08914 81 2S -0.10167 0.12928 0.29814 -0.13761 0.52847 82 9 C 1S -0.00519 0.01876 0.00866 0.00218 0.01884 83 2S 0.36918 0.18795 0.42761 0.15066 0.48288 84 2PX 0.17546 0.01017 0.16626 0.05941 0.21603 85 2PY -0.20089 -0.00329 -0.01894 0.12788 0.09731 86 2PZ -0.08617 0.00374 -0.07434 0.13166 -0.01918 87 3S -1.25847 0.01804 -1.11259 0.61134 -0.80837 88 3PX -0.78924 -0.43481 0.21479 -0.25508 -0.69482 89 3PY 0.93641 0.09629 -0.00353 -0.78050 -0.39724 90 3PZ 1.11321 0.10298 -0.26529 -0.28482 0.27139 91 4XX -0.04999 0.04590 0.02248 0.01350 0.10472 92 4YY 0.00069 0.00139 0.08781 0.00843 0.00861 93 4ZZ 0.06043 0.03081 -0.11419 0.01145 -0.03675 94 4XY 0.00066 0.06570 0.11801 0.02178 -0.03189 95 4XZ -0.03232 -0.00408 -0.05416 -0.05142 0.01885 96 4YZ -0.05446 0.11573 -0.00869 0.02853 -0.08204 97 10 H 1S 0.34221 0.03371 -0.18018 -0.03786 0.08919 98 2S 0.10149 0.12939 0.29968 0.13443 0.52856 99 11 H 1S -0.02314 -0.10252 0.11226 -0.54300 -0.11355 100 2S -0.16261 0.03427 0.27455 -0.85385 -0.30936 101 12 H 1S 0.02300 -0.10234 0.11756 0.54197 -0.11325 102 2S 0.16285 0.03451 0.28293 0.85134 -0.30896 103 13 C 1S 0.03032 0.02183 -0.02579 -0.01270 -0.04970 104 2S 0.35278 0.37175 -0.41395 -0.14734 -1.01082 105 2PX 0.15327 0.12459 0.10012 -0.16909 0.18911 106 2PY -0.00295 0.04700 0.01517 -0.05199 0.10147 107 2PZ 0.02866 -0.01088 -0.02774 0.01995 -0.03553 108 3S -1.22136 -1.52710 0.96248 1.45973 2.07874 109 3PX -0.84569 0.03205 -0.07486 0.71400 -0.42251 110 3PY -0.28645 -0.37126 0.31557 -1.11137 0.20678 111 3PZ -0.19190 -0.30388 -0.09323 0.40915 0.15225 112 4XX 0.08622 0.00655 0.00540 -0.07627 -0.05030 113 4YY 0.01135 0.03133 -0.03834 0.01749 -0.08255 114 4ZZ -0.04030 0.02229 -0.03336 0.04601 -0.02756 115 4XY -0.01951 0.07478 0.03722 -0.05610 -0.01035 116 4XZ -0.00157 0.01787 -0.08423 -0.00357 0.03986 117 4YZ 0.01207 -0.01887 -0.10112 0.04689 0.05644 118 14 H 1S 0.00744 0.05979 -0.11757 0.16989 -0.16688 119 2S 0.29433 0.16124 -0.32572 0.09191 -0.35614 120 15 H 1S 0.29802 0.06891 -0.17904 -0.11367 -0.17680 121 2S 0.48405 0.29192 -0.07023 -0.24695 -0.14677 122 16 C 1S -0.03030 0.02183 -0.02568 0.01297 -0.04970 123 2S -0.35249 0.37183 -0.41267 0.15169 -1.01085 124 2PX -0.15319 0.12465 0.10173 0.16798 0.18922 125 2PY -0.00302 -0.04698 -0.01567 -0.05174 -0.10146 126 2PZ -0.02850 -0.01092 -0.02795 -0.01969 -0.03555 127 3S 1.22029 -1.52766 0.94884 -1.46946 2.07839 128 3PX 0.84537 0.03173 -0.08145 -0.71288 -0.42293 129 3PY -0.28578 0.37078 -0.32637 -1.10839 -0.20755 130 3PZ 0.19169 -0.30381 -0.09711 -0.40825 0.15197 131 4XX -0.08623 0.00659 0.00612 0.07625 -0.05026 132 4YY -0.01134 0.03130 -0.03853 -0.01711 -0.08256 133 4ZZ 0.04036 0.02228 -0.03378 -0.04567 -0.02760 134 4XY -0.01952 -0.07480 -0.03775 -0.05569 0.01031 135 4XZ 0.00163 0.01786 -0.08420 0.00437 0.03986 136 4YZ 0.01196 0.01889 0.10155 0.04591 -0.05641 137 17 H 1S -0.00729 0.05974 -0.11926 -0.16868 -0.16703 138 2S -0.29429 0.16131 -0.32664 -0.08860 -0.35629 139 18 H 1S -0.29779 0.06894 -0.17807 0.11547 -0.17676 140 2S -0.48366 0.29199 -0.06799 0.24757 -0.14669 141 19 O 1S -0.00892 0.01452 -0.01742 -0.00146 -0.00470 142 2S -0.11345 0.20103 -0.30354 -0.05857 0.07026 143 2PX 0.03301 -0.04157 -0.33993 -0.15321 0.16415 144 2PY 0.19461 -0.02518 -0.05008 -0.05737 0.05317 145 2PZ -0.02550 -0.47685 -0.02078 0.03039 -0.05149 146 3S 0.70662 -0.59194 0.72182 -0.03288 0.08764 147 3PX 0.18251 -0.04960 0.88278 0.26954 -0.39544 148 3PY -0.34254 -0.01279 0.07987 0.17295 -0.05098 149 3PZ -0.03585 0.90237 -0.09700 -0.13681 0.15837 150 4XX -0.07118 0.10891 -0.14011 -0.02711 -0.05580 151 4YY -0.02405 0.02560 -0.03905 -0.02696 0.05013 152 4ZZ -0.02289 0.04191 -0.07888 0.01910 0.02731 153 4XY -0.01226 -0.05389 0.00786 -0.02306 0.00481 154 4XZ -0.04923 -0.00477 0.04113 0.03519 -0.03437 155 4YZ -0.01638 -0.09887 -0.05299 0.03914 -0.03914 156 20 O 1S 0.00894 0.01451 -0.01740 0.00163 -0.00470 157 2S 0.11353 0.20092 -0.30293 0.06152 0.07030 158 2PX -0.03310 -0.04148 -0.33834 0.15656 0.16405 159 2PY 0.19425 0.02517 0.04955 -0.05773 -0.05319 160 2PZ 0.02538 -0.47679 -0.02112 -0.03001 -0.05148 161 3S -0.70679 -0.59156 0.72192 0.02577 0.08746 162 3PX -0.18255 -0.04970 0.87977 -0.27814 -0.39516 163 3PY -0.34194 0.01282 -0.07827 0.17349 0.05112 164 3PZ 0.03624 0.90226 -0.09549 0.13735 0.15829 165 4XX 0.07123 0.10889 -0.13983 0.02853 -0.05574 166 4YY 0.02411 0.02556 -0.03878 0.02729 0.05014 167 4ZZ 0.02282 0.04187 -0.07904 -0.01830 0.02729 168 4XY -0.01221 0.05387 -0.00813 -0.02299 -0.00478 169 4XZ 0.04919 -0.00475 0.04078 -0.03558 -0.03434 170 4YZ -0.01638 0.09888 0.05336 0.03858 0.03919 171 21 C 1S 0.00004 0.00536 -0.03742 0.00017 0.03728 172 2S 0.00057 0.08055 -0.59455 0.00264 0.59561 173 2PX 0.00012 0.04550 -0.08261 0.00039 -0.02466 174 2PY -0.08544 0.00003 0.00023 0.05381 0.00003 175 2PZ 0.00002 -0.04806 0.14551 -0.00070 -0.07810 176 3S -0.00106 -0.28355 1.68994 -0.00766 -1.71794 177 3PX -0.00008 -0.17371 -0.16486 0.00085 -0.00855 178 3PY 0.01213 -0.00007 -0.00151 -0.28569 0.00011 179 3PZ -0.00030 -0.44335 -0.52671 0.00266 0.40254 180 4XX 0.00001 -0.12858 0.07268 -0.00038 0.05276 181 4YY 0.00007 0.02215 -0.06309 0.00031 -0.03785 182 4ZZ 0.00002 0.09973 -0.04310 0.00019 0.04173 183 4XY -0.06629 0.00000 -0.00007 -0.01340 0.00000 184 4XZ -0.00003 -0.03806 -0.13920 0.00072 -0.00375 185 4YZ -0.02377 -0.00003 0.00000 -0.00207 -0.00006 186 22 H 1S 0.00011 -0.07471 -0.30369 0.00145 0.18731 187 2S 0.00008 0.00428 -0.38845 0.00181 0.39043 188 23 H 1S 0.00016 0.20205 -0.14658 0.00064 0.08961 189 2S 0.00033 -0.00261 -0.04595 0.00011 0.07194 116 117 118 119 120 V V V V V Eigenvalues -- 1.28995 1.31431 1.32933 1.39991 1.41504 1 1 C 1S 0.03118 0.02922 0.00907 -0.00352 0.04953 2 2S 0.67358 0.56126 0.32300 0.03841 0.90295 3 2PX -0.18855 -0.05159 -0.03615 0.05441 0.12236 4 2PY 0.03636 -0.05319 0.07035 0.06912 -0.02592 5 2PZ 0.04530 -0.00424 -0.09306 0.00735 -0.07052 6 3S -1.60000 -2.59999 -0.33505 0.50522 -5.14125 7 3PX 1.06418 0.21050 -0.00259 -0.16957 -1.04368 8 3PY 0.11349 0.12625 -0.20112 -0.53820 -2.77085 9 3PZ -1.10842 0.28783 0.31226 0.09278 2.23188 10 4XX -0.05961 0.00903 -0.14618 -0.06651 -0.11370 11 4YY 0.01024 0.01264 0.05376 -0.02260 -0.01068 12 4ZZ 0.11230 0.03850 0.07479 0.10905 0.15331 13 4XY -0.00792 -0.00975 -0.00623 0.10962 -0.02345 14 4XZ -0.04926 -0.01281 0.05169 0.19414 0.16024 15 4YZ -0.04929 -0.04450 0.02242 0.00902 -0.02007 16 2 C 1S -0.00268 0.00523 0.01337 0.00486 0.00689 17 2S -0.03675 -0.26589 0.15235 0.06330 -0.12584 18 2PX -0.00630 0.11118 -0.03430 -0.01704 0.01385 19 2PY 0.04653 -0.05503 0.02072 -0.03419 -0.07722 20 2PZ -0.03071 -0.07826 -0.00741 0.02828 0.19213 21 3S -0.03327 0.98394 -0.49627 -0.11474 2.03340 22 3PX -0.15729 -0.18312 -0.03415 0.40234 0.52271 23 3PY -0.85806 0.42922 0.16351 0.50395 1.92292 24 3PZ 0.02089 0.94141 0.21980 -0.51246 -0.42042 25 4XX -0.02100 -0.00189 -0.06969 0.17010 0.03995 26 4YY -0.03073 0.01257 0.03478 0.01999 0.10288 27 4ZZ 0.03156 0.01543 0.02081 -0.18125 -0.09067 28 4XY -0.07054 -0.04547 -0.09539 -0.10134 -0.21602 29 4XZ -0.01311 0.04325 -0.06413 -0.11994 -0.06577 30 4YZ 0.02543 -0.02120 0.02056 0.05696 0.04074 31 3 C 1S 0.00268 -0.00523 0.01336 0.00485 -0.00687 32 2S 0.03674 0.26606 0.15229 0.06322 0.12610 33 2PX 0.00634 -0.11125 -0.03433 -0.01705 -0.01390 34 2PY 0.04646 -0.05506 -0.02074 0.03418 -0.07722 35 2PZ 0.03068 0.07826 -0.00737 0.02821 -0.19220 36 3S 0.03302 -0.98429 -0.49593 -0.11529 -2.03434 37 3PX 0.15693 0.18320 -0.03392 0.40210 -0.52311 38 3PY -0.85779 0.42949 -0.16342 -0.50324 1.92274 39 3PZ -0.02036 -0.94164 0.21944 -0.51220 0.42080 40 4XX 0.02096 0.00187 -0.06974 0.17005 -0.03994 41 4YY 0.03072 -0.01256 0.03481 0.01997 -0.10293 42 4ZZ -0.03153 -0.01542 0.02080 -0.18120 0.09073 43 4XY -0.07050 -0.04547 0.09545 0.10126 -0.21611 44 4XZ 0.01306 -0.04325 -0.06416 -0.11987 0.06578 45 4YZ 0.02544 -0.02119 -0.02058 -0.05695 0.04071 46 4 C 1S -0.03117 -0.02923 0.00909 -0.00354 -0.04953 47 2S -0.67349 -0.56150 0.32331 0.03797 -0.90289 48 2PX 0.18856 0.05158 -0.03621 0.05438 -0.12235 49 2PY 0.03638 -0.05316 -0.07036 -0.06911 -0.02600 50 2PZ -0.04535 0.00430 -0.09302 0.00736 0.07040 51 3S 1.59956 2.60055 -0.33604 0.50738 5.14140 52 3PX -1.06420 -0.21048 -0.00229 -0.16934 1.04398 53 3PY 0.11309 0.12624 0.20148 0.53689 -2.77031 54 3PZ 1.10864 -0.28818 0.31189 0.09210 -2.23195 55 4XX 0.05955 -0.00898 -0.14622 -0.06641 0.11373 56 4YY -0.01021 -0.01268 0.05377 -0.02262 0.01072 57 4ZZ -0.11228 -0.03853 0.07484 0.10895 -0.15339 58 4XY -0.00798 -0.00972 0.00621 -0.10965 -0.02339 59 4XZ 0.04927 0.01279 0.05170 0.19405 -0.16036 60 4YZ -0.04930 -0.04450 -0.02239 -0.00901 -0.02015 61 5 H 1S 0.44725 0.19601 -0.05027 -0.14894 -0.38545 62 2S 0.73890 0.30857 -0.06950 -0.15501 -0.72784 63 6 H 1S -0.44722 -0.19599 -0.05014 -0.14880 0.38545 64 2S -0.73896 -0.30850 -0.06925 -0.15478 0.72766 65 7 C 1S -0.02562 0.00956 -0.00970 -0.00083 -0.01112 66 2S -0.35273 -0.21760 -0.22769 -0.05531 -0.43058 67 2PX 0.03964 -0.04214 -0.06775 -0.08535 -0.15579 68 2PY 0.01676 -0.00712 0.03189 0.04339 0.06697 69 2PZ -0.11205 -0.13180 -0.11006 0.07883 -0.05172 70 3S 1.89815 0.80618 0.30284 0.12132 1.17171 71 3PX -0.59181 -0.81571 -0.07495 0.22856 0.18345 72 3PY 1.30758 -0.56402 -0.00465 -0.15220 0.37604 73 3PZ 0.67942 1.35647 0.26603 -0.21981 0.28002 74 4XX -0.12560 0.07897 -0.15445 0.20374 0.06904 75 4YY 0.01033 -0.00530 0.00757 0.02280 0.01298 76 4ZZ 0.09127 -0.00617 0.08742 -0.24573 -0.08016 77 4XY -0.02484 0.01108 0.24783 0.05572 -0.02237 78 4XZ 0.04609 -0.02120 0.11900 0.01125 0.06153 79 4YZ -0.00475 0.00070 0.02426 0.07458 -0.00719 80 8 H 1S 0.19122 0.11314 0.10664 -0.01370 0.02712 81 2S 0.28873 0.20184 0.01907 -0.17483 0.02195 82 9 C 1S 0.02562 -0.00956 -0.00971 -0.00081 0.01111 83 2S 0.35271 0.21773 -0.22781 -0.05503 0.43047 84 2PX -0.03964 0.04217 -0.06770 -0.08528 0.15585 85 2PY 0.01675 -0.00710 -0.03190 -0.04335 0.06701 86 2PZ 0.11202 0.13188 -0.11009 0.07887 0.05164 87 3S -1.89802 -0.80644 0.30358 0.12039 -1.17123 88 3PX 0.59160 0.81575 -0.07523 0.22851 -0.18378 89 3PY 1.30761 -0.56399 0.00401 0.15252 0.37608 90 3PZ -0.67901 -1.35670 0.26624 -0.22003 -0.27954 91 4XX 0.12556 -0.07898 -0.15452 0.20371 -0.06915 92 4YY -0.01034 0.00531 0.00759 0.02282 -0.01303 93 4ZZ -0.09123 0.00615 0.08745 -0.24570 0.08035 94 4XY -0.02498 0.01109 -0.24786 -0.05575 -0.02236 95 4XZ -0.04603 0.02116 0.11900 0.01121 -0.06152 96 4YZ -0.00479 0.00069 -0.02429 -0.07455 -0.00715 97 10 H 1S -0.19113 -0.11315 0.10672 -0.01370 -0.02717 98 2S -0.28860 -0.20184 0.01916 -0.17485 -0.02178 99 11 H 1S 0.23824 -0.03852 0.16165 0.15244 -0.25626 100 2S 0.29048 0.01334 0.04416 0.21530 -0.48490 101 12 H 1S -0.23822 0.03849 0.16173 0.15252 0.25636 102 2S -0.29066 -0.01331 0.04425 0.21548 0.48502 103 13 C 1S -0.00228 -0.01044 -0.02368 0.01801 -0.01166 104 2S -0.15652 -0.22394 -0.47503 0.19946 -0.13388 105 2PX -0.01320 -0.05943 0.04666 -0.11347 0.05494 106 2PY -0.01822 0.01180 0.04042 -0.04612 0.00474 107 2PZ -0.13750 -0.03574 -0.06033 -0.09412 0.16672 108 3S -0.07602 0.78842 0.98358 -0.79998 1.66544 109 3PX 0.33924 0.60515 -0.12081 0.40277 -1.03510 110 3PY 0.33750 -0.56067 0.15458 -0.11261 -0.09461 111 3PZ 0.32126 0.25688 0.20544 0.07668 -0.34451 112 4XX -0.05250 -0.05319 0.02883 -0.14507 0.08977 113 4YY -0.01899 -0.00319 -0.02690 0.03313 -0.00991 114 4ZZ 0.04474 0.04359 -0.05754 0.12907 -0.07452 115 4XY 0.03368 -0.02313 -0.08176 0.06335 -0.02817 116 4XZ -0.02046 -0.01883 0.06611 0.05454 -0.08539 117 4YZ -0.01574 -0.00528 0.02221 0.16983 -0.04779 118 14 H 1S 0.02914 0.07104 -0.08840 0.10195 -0.19940 119 2S 0.03001 -0.04832 -0.03602 0.18949 -0.32917 120 15 H 1S -0.08406 -0.14721 -0.10328 0.09530 0.10436 121 2S -0.22143 -0.20798 -0.16658 -0.15183 0.24700 122 16 C 1S 0.00225 0.01045 -0.02369 0.01803 0.01163 123 2S 0.15592 0.22415 -0.47517 0.19968 0.13342 124 2PX 0.01326 0.05942 0.04663 -0.11350 -0.05484 125 2PY -0.01827 0.01182 -0.04039 0.04612 0.00470 126 2PZ 0.13748 0.03580 -0.06039 -0.09417 -0.16673 127 3S 0.07762 -0.78884 0.98413 -0.80113 -1.66431 128 3PX -0.33957 -0.60506 -0.12078 0.40311 1.03479 129 3PY 0.33722 -0.56066 -0.15490 0.11262 -0.09469 130 3PZ -0.32100 -0.25704 0.20567 0.07681 0.34459 131 4XX 0.05250 0.05323 0.02878 -0.14507 -0.08977 132 4YY 0.01895 0.00320 -0.02688 0.03314 0.00985 133 4ZZ -0.04479 -0.04362 -0.05752 0.12908 0.07452 134 4XY 0.03377 -0.02310 0.08174 -0.06339 -0.02822 135 4XZ 0.02050 0.01880 0.06608 0.05460 0.08538 136 4YZ -0.01576 -0.00523 -0.02219 -0.16986 -0.04779 137 17 H 1S -0.02926 -0.07101 -0.08843 0.10208 0.19928 138 2S -0.03017 0.04831 -0.03607 0.18968 0.32900 139 18 H 1S 0.08393 0.14726 -0.10333 0.09533 -0.10449 140 2S 0.22127 0.20807 -0.16672 -0.15185 -0.24701 141 19 O 1S 0.01586 -0.00317 0.02311 0.00413 0.00570 142 2S 0.08200 -0.05088 0.16103 0.02992 0.03195 143 2PX -0.29758 0.40072 -0.13380 -0.09177 -0.05703 144 2PY 0.01113 -0.20428 -0.03471 -0.00217 0.00031 145 2PZ -0.07452 -0.22282 -0.06896 -0.01147 0.00972 146 3S -0.80781 -0.25201 -0.83262 -0.12481 -0.28169 147 3PX 0.54035 -1.41968 0.30831 0.27712 0.10501 148 3PY -0.26432 0.56983 -0.09550 -0.04476 -0.07859 149 3PZ 0.05218 0.70377 0.10801 0.09013 -0.02535 150 4XX 0.09917 -0.02081 0.20351 -0.15975 -0.04813 151 4YY 0.03541 -0.10551 -0.14812 0.01982 0.02454 152 4ZZ -0.03098 0.08106 0.14087 0.16713 0.06199 153 4XY -0.07211 0.05404 -0.10627 -0.07789 -0.06243 154 4XZ 0.09990 0.01066 0.03846 -0.05980 0.01876 155 4YZ -0.03433 0.00583 0.09220 -0.11413 -0.03439 156 20 O 1S -0.01585 0.00316 0.02313 0.00412 -0.00570 157 2S -0.08186 0.05083 0.16115 0.02991 -0.03193 158 2PX 0.29764 -0.40077 -0.13404 -0.09173 0.05718 159 2PY 0.01113 -0.20437 0.03466 0.00215 0.00034 160 2PZ 0.07449 0.22284 -0.06896 -0.01147 -0.00977 161 3S 0.80741 0.25222 -0.83322 -0.12459 0.28169 162 3PX -0.54051 1.41983 0.30882 0.27709 -0.10562 163 3PY -0.26430 0.57004 0.09577 0.04474 -0.07878 164 3PZ -0.05210 -0.70376 0.10795 0.09012 0.02553 165 4XX -0.09907 0.02077 0.20355 -0.15973 0.04826 166 4YY -0.03546 0.10553 -0.14802 0.01979 -0.02453 167 4ZZ 0.03105 -0.08109 0.14086 0.16712 -0.06211 168 4XY -0.07205 0.05404 0.10632 0.07785 -0.06249 169 4XZ -0.09991 -0.01066 0.03849 -0.05982 -0.01872 170 4YZ -0.03437 0.00587 -0.09226 0.11409 -0.03446 171 21 C 1S 0.00001 0.00000 -0.02261 -0.01888 0.00002 172 2S 0.00008 0.00000 -0.45081 -0.20956 0.00026 173 2PX 0.00005 0.00001 0.11656 0.01172 0.00000 174 2PY -0.06310 0.20285 0.00004 0.00000 -0.01396 175 2PZ -0.00001 0.00002 0.00356 0.00147 0.00000 176 3S -0.00016 0.00005 1.47737 0.84514 -0.00098 177 3PX -0.00008 -0.00001 -0.16317 0.00638 -0.00010 178 3PY -0.55363 1.22022 0.00029 -0.00004 -0.18472 179 3PZ -0.00005 0.00008 -0.36978 -0.17750 0.00007 180 4XX -0.00006 0.00002 -0.23562 0.00784 -0.00001 181 4YY 0.00002 0.00001 0.17134 -0.04018 0.00000 182 4ZZ 0.00003 -0.00003 0.03104 0.03382 0.00001 183 4XY -0.03115 0.13711 0.00003 0.00000 -0.02980 184 4XZ 0.00004 -0.00001 0.13749 -0.10838 0.00004 185 4YZ 0.13792 -0.15990 0.00000 0.00000 0.02516 186 22 H 1S 0.00003 0.00000 -0.15790 -0.12187 0.00010 187 2S -0.00004 -0.00001 -0.42772 -0.09767 0.00010 188 23 H 1S 0.00004 -0.00001 -0.00081 -0.07502 0.00009 189 2S 0.00001 0.00000 -0.13069 -0.10662 0.00012 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53313 1.56389 1 1 C 1S -0.00269 0.00163 0.00073 0.00376 0.00230 2 2S -0.00580 -0.17438 0.16637 -0.13230 -0.11626 3 2PX 0.07805 -0.07060 -0.03915 0.04430 0.05905 4 2PY 0.04394 -0.08796 0.00472 -0.07033 -0.02251 5 2PZ 0.03104 0.13653 -0.06154 0.19849 0.01870 6 3S 0.38440 -0.40579 -0.87266 -0.51835 -0.51540 7 3PX -0.17680 0.07220 -0.38900 0.20587 -0.36327 8 3PY -0.41672 0.51474 -0.28446 0.59052 -0.27621 9 3PZ 0.14994 -0.20442 0.87015 -0.26983 0.38707 10 4XX -0.14192 -0.03458 0.01588 -0.09005 0.08201 11 4YY 0.01133 0.00716 0.00376 -0.06491 0.00012 12 4ZZ 0.14460 0.02641 -0.04314 0.18476 -0.05811 13 4XY 0.04859 0.24112 -0.02019 -0.40935 -0.02196 14 4XZ 0.18510 0.06337 -0.10527 0.04767 0.03180 15 4YZ -0.05615 0.00898 0.02369 -0.26784 -0.01029 16 2 C 1S -0.01079 -0.04230 -0.00030 -0.01460 -0.02192 17 2S -0.09067 -0.48608 0.14059 -0.06219 -0.41647 18 2PX 0.03347 0.06896 -0.13449 0.03964 0.07308 19 2PY -0.08529 0.04515 -0.02386 0.03542 -0.06149 20 2PZ 0.06338 0.06745 -0.02457 0.01702 0.04954 21 3S 0.16385 1.73974 0.22147 0.14507 1.51086 22 3PX 0.13901 0.09183 0.04216 -0.67303 0.29098 23 3PY 0.35107 -0.33614 0.46172 -0.53965 0.83539 24 3PZ -0.42302 -0.09773 0.35580 0.51689 -0.25098 25 4XX 0.04854 -0.13948 -0.10993 -0.02555 0.00825 26 4YY 0.08146 0.01967 0.02670 -0.00022 0.01448 27 4ZZ -0.14009 0.07053 0.06688 0.01350 0.00638 28 4XY -0.13854 -0.18349 0.12806 -0.03942 -0.08374 29 4XZ -0.10012 -0.10618 0.06121 0.05446 0.08721 30 4YZ 0.01121 -0.16330 0.02028 0.03372 -0.07278 31 3 C 1S -0.01080 -0.04231 0.00029 -0.01460 0.02192 32 2S -0.09072 -0.48602 -0.14075 -0.06209 0.41641 33 2PX 0.03343 0.06887 0.13453 0.03967 -0.07308 34 2PY 0.08533 -0.04517 -0.02386 -0.03547 -0.06148 35 2PZ 0.06340 0.06734 0.02458 0.01695 -0.04954 36 3S 0.16419 1.73939 -0.22096 0.14434 -1.51058 37 3PX 0.13918 0.09165 -0.04208 -0.67321 -0.29101 38 3PY -0.35149 0.33662 0.46177 0.54026 0.83517 39 3PZ -0.42312 -0.09734 -0.35584 0.51688 0.25099 40 4XX 0.04849 -0.13960 0.10984 -0.02554 -0.00822 41 4YY 0.08151 0.01965 -0.02666 -0.00024 -0.01449 42 4ZZ -0.14009 0.07064 -0.06684 0.01349 -0.00641 43 4XY 0.13854 0.18332 0.12816 0.03939 -0.08375 44 4XZ -0.10009 -0.10614 -0.06127 0.05444 -0.08721 45 4YZ -0.01121 0.16329 0.02037 -0.03371 -0.07283 46 4 C 1S -0.00269 0.00161 -0.00073 0.00375 -0.00230 47 2S -0.00578 -0.17456 -0.16644 -0.13256 0.11631 48 2PX 0.07807 -0.07070 0.03913 0.04428 -0.05906 49 2PY -0.04393 0.08792 0.00475 0.07030 -0.02253 50 2PZ 0.03103 0.13654 0.06154 0.19853 -0.01870 51 3S 0.38390 -0.40460 0.87261 -0.51675 0.51531 52 3PX -0.17710 0.07252 0.38899 0.20633 0.36327 53 3PY 0.41706 -0.51561 -0.28444 -0.59118 -0.27607 54 3PZ 0.15029 -0.20486 -0.87020 -0.27074 -0.38701 55 4XX -0.14189 -0.03447 -0.01583 -0.09012 -0.08201 56 4YY 0.01131 0.00711 -0.00374 -0.06485 -0.00013 57 4ZZ 0.14458 0.02632 0.04308 0.18477 0.05813 58 4XY -0.04862 -0.24113 -0.02043 0.40933 -0.02197 59 4XZ 0.18508 0.06323 0.10528 0.04766 -0.03180 60 4YZ 0.05616 -0.00899 0.02362 0.26782 -0.01030 61 5 H 1S -0.17118 0.07834 -0.16835 0.07797 -0.04457 62 2S -0.16447 0.23271 -0.28838 0.28723 -0.17336 63 6 H 1S -0.17126 0.07843 0.16837 0.07810 0.04454 64 2S -0.16461 0.23290 0.28841 0.28750 0.17335 65 7 C 1S 0.00938 0.01922 0.00279 0.01315 0.01255 66 2S 0.16062 0.27576 0.12767 0.33370 -0.03116 67 2PX 0.10332 0.06925 0.01683 0.10649 -0.04722 68 2PY 0.01876 0.00384 -0.04228 -0.03986 0.00247 69 2PZ 0.07022 0.06905 0.05210 0.06972 0.04359 70 3S -0.41378 -0.81457 -1.20771 -0.77892 0.89539 71 3PX -0.04843 0.02193 0.33444 -0.07989 -1.05670 72 3PY 0.07485 0.27871 -0.99062 0.31459 -0.25595 73 3PZ -0.12776 -0.24044 -0.70361 -0.15206 0.30031 74 4XX -0.18105 0.01179 0.06930 0.01373 -0.00236 75 4YY 0.04359 0.05876 -0.01656 0.05109 -0.00538 76 4ZZ 0.12284 -0.08191 -0.08161 -0.09645 0.08968 77 4XY -0.25744 -0.01946 -0.04607 -0.00810 -0.00886 78 4XZ -0.09089 0.02206 -0.01314 -0.01931 -0.01462 79 4YZ -0.20778 0.03229 -0.03899 0.04749 -0.03626 80 8 H 1S 0.06376 0.13123 -0.18127 0.10252 -0.01977 81 2S -0.01698 0.03521 -0.29911 0.14008 -0.07213 82 9 C 1S 0.00939 0.01923 -0.00278 0.01315 -0.01255 83 2S 0.16068 0.27598 -0.12769 0.33369 0.03124 84 2PX 0.10330 0.06931 -0.01683 0.10649 0.04722 85 2PY -0.01880 -0.00381 -0.04232 0.03985 0.00249 86 2PZ 0.07023 0.06906 -0.05209 0.06970 -0.04361 87 3S -0.41427 -0.81569 1.20785 -0.77866 -0.89550 88 3PX -0.04827 0.02195 -0.33444 -0.07993 1.05676 89 3PY -0.07469 -0.27795 -0.99055 -0.31463 -0.25594 90 3PZ -0.12788 -0.24078 0.70341 -0.15208 -0.30036 91 4XX -0.18102 0.01178 -0.06922 0.01364 0.00230 92 4YY 0.04352 0.05876 0.01657 0.05110 0.00540 93 4ZZ 0.12288 -0.08190 0.08154 -0.09637 -0.08966 94 4XY 0.25746 0.01946 -0.04599 0.00808 -0.00895 95 4XZ -0.09085 0.02204 0.01315 -0.01933 0.01456 96 4YZ 0.20775 -0.03226 -0.03897 -0.04744 -0.03631 97 10 H 1S 0.06379 0.13116 0.18125 0.10250 0.01971 98 2S -0.01702 0.03506 0.29899 0.14004 0.07220 99 11 H 1S -0.02399 -0.24035 -0.04472 -0.18987 -0.06559 100 2S 0.15828 -0.32295 -0.17370 -0.22281 -0.12605 101 12 H 1S -0.02405 -0.24026 0.04469 -0.18978 0.06559 102 2S 0.15812 -0.32283 0.17364 -0.22262 0.12610 103 13 C 1S 0.00350 0.03313 0.01577 -0.01335 -0.03624 104 2S -0.11491 0.38838 0.20417 -0.17962 -0.45639 105 2PX 0.07357 0.02905 0.01030 -0.04530 -0.07829 106 2PY 0.04555 -0.03213 0.00598 0.05142 -0.04419 107 2PZ -0.07003 0.03217 0.05654 0.09620 -0.00787 108 3S -0.30101 -1.21782 -0.52063 0.88498 2.30601 109 3PX 0.07048 0.05356 -0.12685 -0.23124 0.02753 110 3PY -0.16019 -0.32887 -0.15350 0.14687 -0.25784 111 3PZ 0.04697 -0.26533 -0.23774 0.04795 0.35574 112 4XX -0.05397 0.20160 0.01906 -0.00384 -0.06817 113 4YY 0.00680 0.03585 0.01411 0.05402 0.00585 114 4ZZ 0.05480 -0.19895 -0.00885 -0.05600 0.03929 115 4XY 0.08465 -0.17025 -0.01878 -0.15779 -0.02862 116 4XZ 0.03515 -0.03494 0.02767 0.13538 -0.05159 117 4YZ 0.06337 -0.19536 0.03707 0.05819 0.03337 118 14 H 1S 0.02547 0.12214 0.02468 -0.05451 -0.07919 119 2S 0.06267 0.09189 -0.00508 -0.14051 -0.19864 120 15 H 1S -0.02728 0.16913 0.10076 -0.00137 -0.13359 121 2S 0.02026 0.16217 0.18076 -0.01083 -0.27944 122 16 C 1S 0.00350 0.03314 -0.01576 -0.01336 0.03624 123 2S -0.11492 0.38847 -0.20402 -0.17974 0.45648 124 2PX 0.07356 0.02902 -0.01028 -0.04529 0.07830 125 2PY -0.04553 0.03212 0.00601 -0.05144 -0.04417 126 2PZ -0.07001 0.03214 -0.05656 0.09615 0.00787 127 3S -0.30063 -1.21843 0.52010 0.88497 -2.30630 128 3PX 0.07034 0.05386 0.12690 -0.23093 -0.02741 129 3PY 0.16030 0.32896 -0.15339 -0.14694 -0.25778 130 3PZ 0.04698 -0.26524 0.23764 0.04805 -0.35584 131 4XX -0.05394 0.20152 -0.01896 -0.00390 0.06816 132 4YY 0.00679 0.03588 -0.01412 0.05407 -0.00586 133 4ZZ 0.05479 -0.19889 0.00876 -0.05600 -0.03926 134 4XY -0.08465 0.17027 -0.01871 0.15775 -0.02864 135 4XZ 0.03514 -0.03492 -0.02773 0.13542 0.05158 136 4YZ -0.06338 0.19534 0.03717 -0.05816 0.03336 137 17 H 1S 0.02545 0.12221 -0.02464 -0.05451 0.07921 138 2S 0.06264 0.09200 0.00516 -0.14047 0.19863 139 18 H 1S -0.02728 0.16912 -0.10069 -0.00146 0.13360 140 2S 0.02029 0.16213 -0.18072 -0.01095 0.27946 141 19 O 1S -0.00034 0.00209 -0.02344 0.00646 0.05017 142 2S 0.02720 0.05462 -0.35162 0.11973 0.92083 143 2PX 0.00335 -0.07254 0.02444 -0.02797 0.09151 144 2PY 0.02777 0.06624 -0.11367 0.04315 0.15007 145 2PZ 0.10075 0.06326 -0.09494 0.06283 -0.11094 146 3S -0.09084 -0.14610 1.13466 -0.31130 -2.50836 147 3PX 0.10174 0.45864 -0.01333 0.28607 -0.39483 148 3PY -0.13770 -0.28387 0.45137 -0.26320 -0.50066 149 3PZ -0.37367 -0.27401 0.29511 -0.23722 0.52219 150 4XX 0.16976 -0.02407 -0.02065 -0.02804 0.35093 151 4YY 0.02393 -0.00738 -0.17648 0.02926 0.34550 152 4ZZ -0.18458 0.07019 -0.08355 0.08708 -0.02109 153 4XY 0.06186 -0.05494 -0.10318 -0.04253 -0.03622 154 4XZ 0.04301 -0.02509 0.15576 -0.04485 -0.13250 155 4YZ 0.10339 -0.01744 -0.29792 -0.03494 -0.18446 156 20 O 1S -0.00034 0.00208 0.02344 0.00646 -0.05017 157 2S 0.02718 0.05437 0.35158 0.11979 -0.92091 158 2PX 0.00333 -0.07247 -0.02438 -0.02791 -0.09155 159 2PY -0.02779 -0.06617 -0.11367 -0.04318 0.15009 160 2PZ 0.10079 0.06318 0.09492 0.06281 0.11096 161 3S -0.09074 -0.14529 -1.13443 -0.31139 2.50853 162 3PX 0.10189 0.45843 0.01319 0.28586 0.39492 163 3PY 0.13777 0.28354 0.45127 0.26323 -0.50066 164 3PZ -0.37378 -0.27376 -0.29499 -0.23718 -0.52223 165 4XX 0.16972 -0.02406 0.02061 -0.02795 -0.35095 166 4YY 0.02398 -0.00752 0.17655 0.02924 -0.34548 167 4ZZ -0.18459 0.07012 0.08349 0.08706 0.02102 168 4XY -0.06187 0.05495 -0.10315 0.04246 -0.03627 169 4XZ 0.04299 -0.02501 -0.15577 -0.04489 0.13249 170 4YZ -0.10338 0.01751 -0.29787 0.03479 -0.18453 171 21 C 1S -0.01051 -0.02737 0.00000 -0.02244 0.00000 172 2S -0.19032 -0.35422 0.00003 -0.27263 -0.00002 173 2PX -0.00545 0.03566 -0.00001 0.02000 -0.00001 174 2PY 0.00001 -0.00005 0.11157 -0.00001 -0.10501 175 2PZ -0.03037 -0.03286 0.00001 -0.03928 0.00001 176 3S 0.72284 1.57227 -0.00023 1.25966 0.00003 177 3PX 0.29705 0.24146 -0.00005 0.27730 -0.00002 178 3PY 0.00005 -0.00022 0.38357 -0.00008 -0.20252 179 3PZ 0.30806 0.08596 0.00006 0.16468 -0.00009 180 4XX 0.03058 -0.01194 0.00000 0.00894 0.00001 181 4YY 0.05459 0.04022 -0.00006 0.01871 -0.00003 182 4ZZ -0.08915 -0.02025 0.00006 -0.01476 0.00002 183 4XY 0.00001 -0.00007 0.23542 0.00001 0.06822 184 4XZ 0.06496 -0.01298 0.00000 -0.01879 0.00000 185 4YZ 0.00003 -0.00007 0.45726 0.00009 0.21572 186 22 H 1S 0.02379 -0.11257 0.00002 -0.07451 -0.00002 187 2S 0.02663 -0.10818 0.00003 -0.02869 -0.00003 188 23 H 1S -0.08107 -0.15986 0.00000 -0.15856 0.00001 189 2S -0.17379 -0.25741 0.00001 -0.22679 0.00003 126 127 128 129 130 V V V V V Eigenvalues -- 1.58416 1.62899 1.64404 1.67983 1.73244 1 1 C 1S -0.00058 -0.02160 -0.02047 0.00959 -0.00547 2 2S 0.04596 -0.48670 -0.38921 0.08347 -0.06784 3 2PX -0.03389 -0.00538 0.01781 -0.04111 -0.06332 4 2PY 0.00401 -0.02632 -0.00996 0.02509 0.09796 5 2PZ -0.00595 0.11270 0.08269 -0.04932 0.11182 6 3S -0.10105 2.72282 2.46974 -0.22034 0.02458 7 3PX 0.00455 0.85692 0.57651 0.06383 -0.08468 8 3PY -0.06277 1.27724 0.54019 -0.09873 -0.34396 9 3PZ 0.21838 -1.93331 -1.67361 0.14683 0.17799 10 4XX 0.01869 -0.01244 -0.10252 0.12541 0.09065 11 4YY 0.03278 -0.00943 -0.01716 0.06433 -0.12718 12 4ZZ -0.05557 0.05237 0.12346 -0.19000 0.04829 13 4XY 0.03336 0.07336 0.08488 0.01838 0.08627 14 4XZ -0.10106 0.14823 0.17416 -0.11092 -0.20223 15 4YZ -0.02201 -0.03324 -0.02884 0.09140 0.02986 16 2 C 1S -0.05602 -0.00148 0.03656 0.02155 -0.01406 17 2S -0.71960 0.05990 0.54486 0.14554 -0.12221 18 2PX 0.06383 0.06371 -0.03481 -0.07049 0.00260 19 2PY 0.01489 0.02048 -0.01490 -0.02118 -0.09576 20 2PZ 0.08757 -0.10288 -0.06336 0.00059 -0.03762 21 3S 2.37087 -1.38604 -3.02890 -0.58462 0.45493 22 3PX -0.06885 -0.14263 0.02327 -0.08796 0.07127 23 3PY -0.03121 -1.04054 -0.96469 0.45663 0.74341 24 3PZ -0.79573 -0.09243 0.02273 0.20418 -0.02660 25 4XX 0.09336 0.13611 0.09545 0.02999 0.01169 26 4YY -0.07407 -0.01160 0.06445 -0.09220 0.01314 27 4ZZ -0.07260 -0.14080 -0.16991 0.09677 -0.03437 28 4XY 0.16168 -0.11941 -0.11184 0.02563 -0.08317 29 4XZ 0.06442 -0.16392 -0.22862 0.04363 0.05367 30 4YZ 0.11106 -0.04828 0.01798 -0.06227 0.16047 31 3 C 1S -0.05601 0.00148 -0.03658 0.02156 -0.01406 32 2S -0.71931 -0.05991 -0.54511 0.14575 -0.12226 33 2PX 0.06383 -0.06371 0.03484 -0.07051 0.00256 34 2PY -0.01493 0.02046 -0.01493 0.02119 0.09583 35 2PZ 0.08753 0.10288 0.06338 0.00056 -0.03759 36 3S 2.36896 1.38604 3.02962 -0.58558 0.45460 37 3PX -0.06896 0.14286 -0.02338 -0.08790 0.07119 38 3PY 0.03238 -1.04046 -0.96444 -0.45643 -0.74345 39 3PZ -0.79612 0.09219 -0.02308 0.20406 -0.02647 40 4XX 0.09346 -0.13608 -0.09537 0.03001 0.01168 41 4YY -0.07409 0.01157 -0.06453 -0.09216 0.01320 42 4ZZ -0.07269 0.14078 0.16992 0.09674 -0.03441 43 4XY -0.16162 -0.11950 -0.11193 -0.02556 0.08323 44 4XZ 0.06430 0.16394 0.22870 0.04360 0.05367 45 4YZ -0.11105 -0.04831 0.01795 0.06229 -0.16047 46 4 C 1S -0.00061 0.02160 0.02047 0.00958 -0.00547 47 2S 0.04551 0.48673 0.38917 0.08343 -0.06792 48 2PX -0.03389 0.00538 -0.01783 -0.04111 -0.06330 49 2PY -0.00403 -0.02632 -0.00993 -0.02509 -0.09796 50 2PZ -0.00587 -0.11272 -0.08268 -0.04934 0.11184 51 3S -0.09830 -2.72266 -2.46972 -0.21977 0.02479 52 3PX 0.00514 -0.85706 -0.57644 0.06397 -0.08469 53 3PY 0.06205 1.27705 0.53987 0.09874 0.34375 54 3PZ 0.21680 1.93340 1.67360 0.14642 0.17795 55 4XX 0.01869 0.01242 0.10256 0.12537 0.09063 56 4YY 0.03277 0.00944 0.01718 0.06435 -0.12720 57 4ZZ -0.05554 -0.05239 -0.12352 -0.18998 0.04832 58 4XY -0.03340 0.07336 0.08496 -0.01837 -0.08624 59 4XZ -0.10100 -0.14826 -0.17426 -0.11088 -0.20220 60 4YZ 0.02201 -0.03330 -0.02884 -0.09138 -0.02989 61 5 H 1S -0.06994 0.32721 0.15579 0.06286 -0.20916 62 2S -0.06495 0.66258 0.41822 -0.04248 -0.09360 63 6 H 1S -0.06977 -0.32721 -0.15577 0.06287 -0.20916 64 2S -0.06456 -0.66260 -0.41817 -0.04240 -0.09356 65 7 C 1S 0.04067 0.00844 -0.02733 0.00905 0.01832 66 2S 0.52733 0.22194 -0.21625 -0.04817 0.22440 67 2PX 0.01809 0.09470 -0.05087 -0.00756 0.06142 68 2PY -0.07981 -0.01180 0.09696 -0.05756 0.08124 69 2PZ 0.01399 0.10761 0.02670 -0.00420 0.04734 70 3S -2.00487 -0.73847 0.54010 -0.27030 -0.77356 71 3PX 0.05185 -0.04214 0.48859 -0.07995 0.16840 72 3PY 0.96003 -0.15204 -0.97584 0.43176 0.08423 73 3PZ -0.23819 -0.08451 -0.66866 0.34543 -0.28495 74 4XX -0.07809 0.23520 -0.16372 0.13942 0.05904 75 4YY 0.00158 0.01017 0.00344 -0.02874 -0.03147 76 4ZZ 0.10224 -0.25186 0.09964 -0.07166 0.01782 77 4XY 0.10242 -0.03036 0.07171 -0.24331 -0.13856 78 4XZ 0.07971 0.00450 -0.10573 0.15826 0.14888 79 4YZ 0.10901 0.08454 -0.11822 -0.13204 -0.05637 80 8 H 1S 0.27290 0.11773 -0.34725 0.22661 0.09200 81 2S 0.37670 -0.01286 -0.64697 0.30368 0.03801 82 9 C 1S 0.04066 -0.00844 0.02737 0.00905 0.01834 83 2S 0.52716 -0.22201 0.21660 -0.04809 0.22463 84 2PX 0.01802 -0.09473 0.05088 -0.00757 0.06146 85 2PY 0.07981 -0.01178 0.09698 0.05755 -0.08124 86 2PZ 0.01403 -0.10762 -0.02670 -0.00419 0.04733 87 3S -2.00402 0.73851 -0.54139 -0.27116 -0.77466 88 3PX 0.05193 0.04213 -0.48851 -0.07938 0.16829 89 3PY -0.96000 -0.15208 -0.97646 -0.43121 -0.08366 90 3PZ -0.23863 0.08453 0.66841 0.34488 -0.28504 91 4XX -0.07813 -0.23522 0.16377 0.13936 0.05903 92 4YY 0.00161 -0.01020 -0.00343 -0.02880 -0.03150 93 4ZZ 0.10225 0.25192 -0.09965 -0.07158 0.01785 94 4XY -0.10244 -0.03040 0.07175 0.24324 0.13852 95 4XZ 0.07965 -0.00449 0.10587 0.15828 0.14888 96 4YZ -0.10895 0.08453 -0.11828 0.13206 0.05634 97 10 H 1S 0.27273 -0.11772 0.34743 0.22650 0.09202 98 2S 0.37641 0.01288 0.64720 0.30343 0.03798 99 11 H 1S -0.29126 0.08851 -0.05413 0.24698 0.06012 100 2S -0.27527 0.25817 0.03600 0.25996 0.32702 101 12 H 1S -0.29119 -0.08853 0.05400 0.24695 0.06008 102 2S -0.27510 -0.25820 -0.03616 0.25995 0.32695 103 13 C 1S 0.02932 -0.01379 0.03129 -0.01083 0.01262 104 2S 0.34053 -0.17096 0.39404 -0.13449 0.14398 105 2PX 0.06271 -0.00322 0.01370 -0.00120 -0.05942 106 2PY -0.00888 0.01626 0.02865 -0.06729 0.04612 107 2PZ -0.01441 -0.08036 -0.02476 0.02397 0.07936 108 3S -1.52478 -0.04313 -2.13555 0.56114 -0.49463 109 3PX 0.34009 0.52589 0.51538 -0.03107 0.18369 110 3PY -0.44522 0.04219 0.31611 0.34551 -0.00086 111 3PZ -0.20574 0.32622 -0.07639 0.02774 -0.27851 112 4XX -0.11338 -0.01156 0.02940 -0.00062 -0.07462 113 4YY 0.00916 -0.01785 -0.01854 -0.03729 0.19547 114 4ZZ 0.14077 0.01802 -0.00710 0.02360 -0.11000 115 4XY 0.23735 0.01249 0.01329 -0.14301 -0.13303 116 4XZ -0.04411 0.03698 0.03748 0.11658 0.20806 117 4YZ 0.02302 -0.05953 -0.10128 0.19883 0.05967 118 14 H 1S 0.14522 0.03895 0.18410 -0.00294 0.05807 119 2S 0.06356 0.12583 0.15305 -0.12012 -0.08450 120 15 H 1S 0.06028 -0.18495 0.02864 -0.06299 0.06067 121 2S 0.16029 -0.21076 0.03005 -0.07896 0.02387 122 16 C 1S 0.02933 0.01379 -0.03129 -0.01083 0.01266 123 2S 0.34061 0.17099 -0.39396 -0.13449 0.14448 124 2PX 0.06273 0.00322 -0.01371 -0.00117 -0.05946 125 2PY 0.00888 0.01624 0.02863 0.06729 -0.04615 126 2PZ -0.01445 0.08036 0.02480 0.02397 0.07937 127 3S -1.52567 0.04296 2.13529 0.56085 -0.49638 128 3PX 0.34026 -0.52586 -0.51534 -0.03103 0.18394 129 3PY 0.44498 0.04222 0.31615 -0.34549 0.00060 130 3PZ -0.20576 -0.32622 0.07638 0.02756 -0.27854 131 4XX -0.11332 0.01155 -0.02946 -0.00064 -0.07466 132 4YY 0.00909 0.01786 0.01858 -0.03722 0.19550 133 4ZZ 0.14076 -0.01801 0.00712 0.02355 -0.10998 134 4XY -0.23740 0.01243 0.01324 0.14303 0.13295 135 4XZ -0.04409 -0.03699 -0.03744 0.11665 0.20805 136 4YZ -0.02300 -0.05950 -0.10131 -0.19881 -0.05959 137 17 H 1S 0.14526 -0.03894 -0.18405 -0.00294 0.05823 138 2S 0.06360 -0.12581 -0.15309 -0.12011 -0.08435 139 18 H 1S 0.06025 0.18494 -0.02862 -0.06297 0.06079 140 2S 0.16024 0.21078 -0.03001 -0.07891 0.02392 141 19 O 1S 0.00413 0.00369 -0.00932 0.04055 -0.04800 142 2S 0.02541 0.00655 -0.04997 0.59335 -0.58836 143 2PX -0.15434 0.00055 0.04808 -0.00241 0.00416 144 2PY 0.13990 -0.03827 0.00204 0.14688 -0.00914 145 2PZ 0.16761 0.06127 -0.08883 0.04748 0.02380 146 3S -0.08010 -0.02846 0.35028 -1.93901 2.11697 147 3PX 0.89347 0.17051 -0.36360 0.33566 0.07056 148 3PY -0.64910 -0.01019 0.26593 -0.87782 0.54088 149 3PZ -0.67212 -0.07623 0.31468 -0.34425 -0.17286 150 4XX 0.02992 -0.25989 0.26316 0.16591 -0.14369 151 4YY -0.05161 0.08047 -0.18191 0.18382 -0.29647 152 4ZZ 0.04482 0.18957 -0.14442 0.09035 0.02489 153 4XY -0.03612 -0.10593 0.01062 -0.15155 -0.00930 154 4XZ 0.02911 -0.04040 -0.00409 -0.08159 0.22996 155 4YZ 0.07750 -0.23886 0.04713 -0.04690 0.02471 156 20 O 1S 0.00413 -0.00369 0.00931 0.04053 -0.04801 157 2S 0.02559 -0.00662 0.05002 0.59306 -0.58837 158 2PX -0.15426 -0.00057 -0.04812 -0.00243 0.00416 159 2PY -0.13997 -0.03825 0.00192 -0.14686 0.00915 160 2PZ 0.16756 -0.06127 0.08892 0.04745 0.02380 161 3S -0.08036 0.02864 -0.35031 -1.93800 2.11705 162 3PX 0.89318 -0.17052 0.36409 0.33574 0.07057 163 3PY 0.64922 -0.01025 0.26636 0.87761 -0.54096 164 3PZ -0.67187 0.07625 -0.31508 -0.34416 -0.17291 165 4XX 0.03004 0.25989 -0.26317 0.16591 -0.14367 166 4YY -0.05158 -0.08045 0.18187 0.18367 -0.29649 167 4ZZ 0.04477 -0.18964 0.14450 0.09029 0.02486 168 4XY 0.03609 -0.10595 0.01068 0.15153 0.00925 169 4XZ 0.02904 0.04043 0.00413 -0.08152 0.22997 170 4YZ -0.07754 -0.23887 0.04713 0.04685 -0.02474 171 21 C 1S -0.04643 0.00000 -0.00002 -0.03928 0.02829 172 2S -0.53520 0.00005 -0.00016 -0.51798 0.45822 173 2PX 0.09175 0.00000 0.00003 0.11899 -0.03048 174 2PY -0.00001 -0.04571 0.14166 -0.00004 0.00000 175 2PZ -0.04879 0.00000 -0.00001 -0.08688 0.00222 176 3S 2.74961 -0.00016 0.00082 2.87763 -1.93166 177 3PX 0.45506 -0.00005 0.00014 0.75716 -0.55801 178 3PY -0.00010 -0.22011 0.48690 -0.00010 -0.00004 179 3PZ 0.07281 -0.00004 0.00011 0.25065 0.35566 180 4XX -0.01597 0.00001 -0.00003 -0.07966 -0.06672 181 4YY 0.11189 -0.00002 0.00004 0.20623 -0.07573 182 4ZZ -0.05340 0.00002 0.00000 -0.10378 0.13786 183 4XY -0.00002 -0.02148 0.16953 -0.00003 -0.00004 184 4XZ 0.07369 0.00000 0.00004 -0.02841 0.16613 185 4YZ 0.00004 0.10864 0.09316 0.00001 -0.00003 186 22 H 1S -0.23822 0.00000 -0.00006 -0.08405 0.08227 187 2S -0.20622 0.00000 -0.00004 -0.06600 0.19709 188 23 H 1S -0.25238 0.00001 -0.00009 -0.26941 0.06819 189 2S -0.34881 0.00004 -0.00013 -0.45997 0.09338 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79217 1.85799 1.87088 1 1 C 1S -0.01711 -0.00411 0.00506 -0.01771 0.01322 2 2S -0.11577 -0.13931 0.03847 -0.01748 0.13365 3 2PX -0.01687 0.00717 -0.06274 0.04294 0.03977 4 2PY 0.02508 -0.09388 0.10511 0.10322 0.00098 5 2PZ -0.05633 0.04236 0.09042 -0.05771 -0.08592 6 3S 1.47989 0.04855 -0.30045 1.31343 -0.41055 7 3PX 0.20227 -0.11744 -0.17579 0.30582 0.02978 8 3PY -0.12587 0.01375 -0.40579 0.53376 0.15344 9 3PZ -0.93760 0.13459 0.47316 -0.65211 0.07525 10 4XX 0.06265 -0.10232 0.04177 -0.07352 0.26301 11 4YY 0.01059 0.14247 -0.04185 0.13178 -0.03433 12 4ZZ -0.05555 -0.03613 0.03459 -0.02409 -0.16869 13 4XY -0.04598 0.02457 0.16096 0.02948 -0.04686 14 4XZ -0.01727 -0.00694 -0.18053 0.11427 0.19666 15 4YZ 0.00318 -0.15731 -0.05028 0.03161 0.03464 16 2 C 1S 0.02759 -0.00160 -0.00856 0.00400 0.00632 17 2S 0.50693 -0.31138 -0.28787 -0.12715 0.07768 18 2PX 0.02865 -0.12852 0.01924 0.03714 0.05608 19 2PY 0.13571 -0.10982 -0.10715 -0.05725 0.05499 20 2PZ -0.13707 0.19056 0.03784 0.05339 0.03730 21 3S -0.90775 0.57726 0.84758 -0.51213 -0.12342 22 3PX 0.59688 0.21074 0.13620 -0.30363 -0.29131 23 3PY -0.60234 0.50000 1.03596 -0.60048 0.09763 24 3PZ -0.75399 -0.27246 0.06190 -0.55130 0.11914 25 4XX 0.08683 -0.01746 0.03358 -0.31120 0.15393 26 4YY 0.02222 0.01366 0.03355 0.12848 -0.11016 27 4ZZ -0.06476 0.02212 -0.02838 0.18708 0.02740 28 4XY 0.10260 0.19855 0.01986 -0.11426 -0.17319 29 4XZ 0.03291 -0.10310 0.05331 -0.12175 0.16787 30 4YZ -0.05008 -0.17130 0.10773 -0.39386 -0.14891 31 3 C 1S -0.02759 -0.00161 -0.00857 -0.00400 0.00634 32 2S -0.50688 -0.31141 -0.28812 0.12715 0.07795 33 2PX -0.02871 -0.12854 0.01924 -0.03716 0.05605 34 2PY 0.13562 0.10979 0.10720 -0.05723 -0.05505 35 2PZ 0.13707 0.19057 0.03791 -0.05340 0.03729 36 3S 0.90763 0.57749 0.84816 0.51197 -0.12421 37 3PX -0.59695 0.21085 0.13610 0.30384 -0.29129 38 3PY -0.60173 -0.50007 -1.03620 -0.60036 -0.09770 39 3PZ 0.75384 -0.27260 0.06208 0.55117 0.11942 40 4XX -0.08695 -0.01744 0.03352 0.31114 0.15397 41 4YY -0.02217 0.01360 0.03355 -0.12838 -0.11030 42 4ZZ 0.06480 0.02216 -0.02834 -0.18715 0.02746 43 4XY 0.10252 -0.19854 -0.01985 -0.11427 0.17320 44 4XZ -0.03297 -0.10312 0.05332 0.12172 0.16785 45 4YZ -0.05001 0.17127 -0.10771 -0.39389 0.14877 46 4 C 1S 0.01711 -0.00411 0.00507 0.01770 0.01322 47 2S 0.11571 -0.13930 0.03854 0.01740 0.13360 48 2PX 0.01691 0.00714 -0.06271 -0.04297 0.03974 49 2PY 0.02516 0.09388 -0.10513 0.10321 -0.00100 50 2PZ 0.05631 0.04237 0.09043 0.05775 -0.08587 51 3S -1.47972 0.04841 -0.30115 -1.31311 -0.41065 52 3PX -0.20211 -0.11748 -0.17596 -0.30588 0.02982 53 3PY -0.12627 -0.01367 0.40569 0.53375 -0.15325 54 3PZ 0.93734 0.13468 0.47368 0.65209 0.07527 55 4XX -0.06271 -0.10231 0.04180 0.07340 0.26305 56 4YY -0.01052 0.14243 -0.04189 -0.13175 -0.03436 57 4ZZ 0.05553 -0.03610 0.03460 0.02415 -0.16873 58 4XY -0.04587 -0.02459 -0.16094 0.02951 0.04689 59 4XZ 0.01730 -0.00698 -0.18056 -0.11439 0.19657 60 4YZ 0.00321 0.15733 0.05024 0.03160 -0.03465 61 5 H 1S 0.04280 -0.12967 -0.27897 0.15672 0.20260 62 2S 0.15362 -0.03025 -0.18360 0.22006 0.02947 63 6 H 1S -0.04268 -0.12969 -0.27899 -0.15683 0.20258 64 2S -0.15351 -0.03029 -0.18369 -0.22008 0.02940 65 7 C 1S -0.03854 0.00795 0.00716 0.00382 0.01153 66 2S -0.55596 0.11249 0.08810 -0.02306 0.31146 67 2PX -0.15485 0.00021 -0.10884 -0.03035 -0.05038 68 2PY 0.04911 0.05800 0.01458 0.00055 -0.03025 69 2PZ 0.05748 0.03555 -0.01148 0.02129 0.14155 70 3S 1.88093 -0.21838 0.24299 -0.10255 -0.43637 71 3PX 1.14383 0.09522 -0.03532 0.33229 0.02897 72 3PY 0.39749 -0.13696 -0.37009 0.07274 0.07388 73 3PZ -0.78101 -0.28070 -0.07519 -0.45490 -0.11395 74 4XX -0.01410 -0.04516 -0.14402 -0.00167 -0.14895 75 4YY 0.00743 0.00739 0.06344 0.00627 0.10869 76 4ZZ -0.01676 0.04901 0.06600 0.00311 -0.00803 77 4XY -0.03411 0.02104 0.21688 -0.02320 0.11782 78 4XZ 0.01699 -0.00118 -0.15226 0.01281 0.13624 79 4YZ -0.13588 0.00437 -0.00227 -0.03483 -0.18358 80 8 H 1S -0.25695 -0.02467 -0.12288 -0.04781 0.19737 81 2S -0.50226 -0.15868 -0.11345 -0.14893 -0.00227 82 9 C 1S 0.03854 0.00795 0.00717 -0.00382 0.01153 83 2S 0.55604 0.11244 0.08813 0.02302 0.31141 84 2PX 0.15489 0.00020 -0.10881 0.03035 -0.05037 85 2PY 0.04913 -0.05799 -0.01456 0.00053 0.03018 86 2PZ -0.05752 0.03555 -0.01151 -0.02132 0.14152 87 3S -1.88117 -0.21815 0.24314 0.10266 -0.43608 88 3PX -1.14395 0.09517 -0.03594 -0.33228 0.02874 89 3PY 0.39723 0.13687 0.36990 0.07273 -0.07392 90 3PZ 0.78120 -0.28069 -0.07458 0.45500 -0.11333 91 4XX 0.01417 -0.04516 -0.14399 0.00174 -0.14889 92 4YY -0.00744 0.00739 0.06344 -0.00632 0.10865 93 4ZZ 0.01671 0.04901 0.06599 -0.00308 -0.00801 94 4XY -0.03403 -0.02102 -0.21686 -0.02317 -0.11789 95 4XZ -0.01696 -0.00119 -0.15226 -0.01281 0.13632 96 4YZ -0.13596 -0.00437 0.00222 -0.03486 0.18360 97 10 H 1S 0.25698 -0.02468 -0.12276 0.04778 0.19751 98 2S 0.50238 -0.15868 -0.11318 0.14895 -0.00209 99 11 H 1S 0.07123 0.01546 0.13122 0.16108 0.12836 100 2S 0.11380 0.14251 0.29886 0.17097 0.05975 101 12 H 1S -0.07140 0.01547 0.13121 -0.16112 0.12815 102 2S -0.11412 0.14247 0.29885 -0.17103 0.05968 103 13 C 1S -0.11687 0.00449 0.00949 -0.01410 -0.01523 104 2S -1.49985 0.23618 0.15272 0.09644 -0.08487 105 2PX 0.18788 0.05690 -0.02574 0.01530 0.03133 106 2PY -0.04725 -0.24755 -0.02932 -0.01916 -0.01985 107 2PZ -0.03912 -0.05329 0.02552 0.13114 0.00298 108 3S 4.81160 -0.54621 -0.55264 -0.18669 0.43936 109 3PX -0.56793 0.09779 0.19400 -0.70988 0.01534 110 3PY -0.93654 0.26709 0.12924 0.18637 0.18123 111 3PZ 0.05089 -0.07241 -0.26675 -1.21685 0.09484 112 4XX 0.06488 0.10234 -0.01102 -0.15452 0.13308 113 4YY 0.02954 -0.29920 0.10356 0.04360 -0.12677 114 4ZZ -0.14963 0.17275 -0.09490 0.09051 0.02244 115 4XY -0.12603 -0.23914 -0.20373 0.07298 0.09512 116 4XZ 0.12828 -0.01819 0.20956 0.25919 0.14068 117 4YZ 0.01824 0.27385 0.09727 0.24775 0.00535 118 14 H 1S -0.40393 0.03244 0.01257 -0.32228 -0.07178 119 2S -0.36241 0.01723 -0.01070 -0.39736 -0.00917 120 15 H 1S -0.40032 0.02252 0.03402 0.16977 -0.21893 121 2S -0.15292 0.02427 0.01207 0.34450 -0.01578 122 16 C 1S 0.11687 0.00448 0.00952 0.01410 -0.01519 123 2S 1.49969 0.23609 0.15322 -0.09648 -0.08456 124 2PX -0.18781 0.05687 -0.02581 -0.01530 0.03130 125 2PY -0.04730 0.24758 0.02930 -0.01918 0.01980 126 2PZ 0.03909 -0.05327 0.02555 -0.13114 0.00294 127 3S -4.81125 -0.54583 -0.55412 0.18664 0.43802 128 3PX 0.56784 0.09771 0.19414 0.70979 0.01572 129 3PY -0.93632 -0.26706 -0.12948 0.18646 -0.18130 130 3PZ -0.05081 -0.07245 -0.26689 1.21687 0.09509 131 4XX -0.06485 0.10227 -0.01112 0.15444 0.13313 132 4YY -0.02963 -0.29910 0.10362 -0.04355 -0.12683 133 4ZZ 0.14968 0.17273 -0.09485 -0.09050 0.02246 134 4XY -0.12612 0.23921 0.20364 0.07309 -0.09520 135 4XZ -0.12843 -0.01814 0.20955 -0.25929 0.14053 136 4YZ 0.01823 -0.27391 -0.09724 0.24769 -0.00522 137 17 H 1S 0.40394 0.03241 0.01267 0.32233 -0.07161 138 2S 0.36240 0.01716 -0.01065 0.39736 -0.00893 139 18 H 1S 0.40033 0.02252 0.03417 -0.16968 -0.21889 140 2S 0.15296 0.02427 0.01214 -0.34448 -0.01580 141 19 O 1S -0.01115 -0.02495 0.02559 -0.00807 -0.00433 142 2S -0.20871 -0.36549 0.30787 -0.10247 -0.00568 143 2PX -0.00671 -0.02729 -0.04503 0.00523 -0.02905 144 2PY 0.02176 -0.02700 -0.05007 0.00544 0.03782 145 2PZ 0.01764 -0.01431 -0.04656 0.00651 -0.04524 146 3S 0.73813 1.22291 -1.16975 0.46624 0.14122 147 3PX 0.06996 0.01711 -0.01329 0.09011 0.00344 148 3PY 0.01173 0.38222 -0.16734 0.03763 0.01395 149 3PZ -0.10662 0.05581 0.26235 -0.08071 0.13632 150 4XX -0.02138 -0.07616 0.07609 -0.00467 -0.12410 151 4YY -0.09764 -0.13759 0.23715 -0.04822 -0.00357 152 4ZZ -0.01852 -0.03022 -0.11711 -0.01204 0.13910 153 4XY -0.04186 0.04063 0.16064 0.00212 0.08488 154 4XZ 0.01873 0.11766 -0.15192 0.01495 0.07319 155 4YZ 0.04696 0.02185 0.05541 0.01832 0.08328 156 20 O 1S 0.01116 -0.02495 0.02560 0.00808 -0.00433 157 2S 0.20888 -0.36547 0.30812 0.10259 -0.00550 158 2PX 0.00674 -0.02730 -0.04499 -0.00522 -0.02901 159 2PY 0.02172 0.02700 0.05006 0.00544 -0.03789 160 2PZ -0.01761 -0.01431 -0.04657 -0.00649 -0.04524 161 3S -0.73862 1.22280 -1.17055 -0.46663 0.14073 162 3PX -0.06991 0.01714 -0.01344 -0.09008 0.00323 163 3PY 0.01195 -0.38218 0.16746 0.03776 -0.01386 164 3PZ 0.10648 0.05576 0.26245 0.08066 0.13635 165 4XX 0.02145 -0.07616 0.07611 0.00471 -0.12406 166 4YY 0.09767 -0.13757 0.23728 0.04826 -0.00361 167 4ZZ 0.01855 -0.03023 -0.11710 0.01201 0.13917 168 4XY -0.04180 -0.04065 -0.16063 0.00213 -0.08483 169 4XZ -0.01876 0.11766 -0.15199 -0.01500 0.07311 170 4YZ 0.04700 -0.02186 -0.05533 0.01835 -0.08327 171 21 C 1S 0.00000 0.01563 -0.03391 0.00000 -0.01130 172 2S -0.00003 0.25373 -0.49524 -0.00004 -0.05515 173 2PX 0.00003 -0.02391 -0.06422 0.00002 -0.05198 174 2PY 0.04439 0.00001 0.00002 0.01418 0.00001 175 2PZ -0.00001 0.03626 0.02640 0.00000 -0.00652 176 3S 0.00029 -1.19840 1.45568 0.00024 0.12083 177 3PX 0.00008 -0.39445 0.40042 0.00007 -0.05705 178 3PY 0.05367 0.00002 0.00007 0.01808 -0.00003 179 3PZ 0.00011 -0.03150 -0.66747 0.00000 -0.36338 180 4XX -0.00005 0.01835 0.27109 -0.00003 0.31727 181 4YY 0.00006 -0.10143 -0.13623 0.00005 -0.36024 182 4ZZ -0.00002 0.06960 -0.12652 -0.00002 0.06397 183 4XY -0.02587 0.00000 0.00003 -0.00476 -0.00003 184 4XZ 0.00001 0.03445 -0.14764 -0.00001 0.01341 185 4YZ -0.01357 -0.00002 0.00001 -0.03401 -0.00001 186 22 H 1S 0.00002 0.03152 -0.22492 0.00001 -0.27383 187 2S 0.00001 0.02037 -0.23180 -0.00002 -0.06003 188 23 H 1S -0.00004 0.08493 0.03393 -0.00002 0.02115 189 2S -0.00008 0.15237 0.08419 -0.00003 0.12551 136 137 138 139 140 V V V V V Eigenvalues -- 1.89383 1.89863 1.94416 1.96129 1.96314 1 1 C 1S 0.00166 -0.00993 0.00565 0.00070 -0.00325 2 2S -0.05073 -0.28352 -0.13731 0.03650 -0.01373 3 2PX -0.01320 0.01650 0.02076 -0.00790 -0.03711 4 2PY 0.06278 -0.08971 -0.09769 0.19498 -0.05762 5 2PZ 0.03492 0.03368 -0.00282 0.02766 0.00990 6 3S 0.19892 0.52818 0.04000 -0.06009 0.21589 7 3PX 0.09109 0.09354 -0.01451 0.20081 0.02481 8 3PY -0.13254 0.10900 0.09084 -0.47223 0.01609 9 3PZ -0.14795 -0.28826 0.10583 -0.43180 -0.00146 10 4XX 0.04527 -0.21397 0.06213 0.09630 -0.03108 11 4YY -0.00523 0.18710 0.21744 0.04620 0.08747 12 4ZZ -0.05696 -0.05038 -0.26789 -0.16845 -0.06767 13 4XY -0.04520 -0.09932 -0.00857 -0.04602 0.10071 14 4XZ -0.04294 -0.11142 0.00055 0.01520 -0.01822 15 4YZ 0.05738 0.08713 -0.07449 0.17602 -0.17996 16 2 C 1S 0.00689 0.00069 -0.00368 0.03407 0.00099 17 2S 0.12272 -0.05053 -0.03608 0.51730 0.26577 18 2PX 0.02199 -0.00846 0.01685 -0.02766 0.01682 19 2PY 0.07395 0.02281 0.07918 0.13164 0.09213 20 2PZ 0.01193 -0.03463 0.09703 -0.04053 0.05919 21 3S -0.37310 -0.19444 0.29612 -1.65264 -0.42516 22 3PX -0.07933 0.02853 -0.11716 0.03657 -0.05233 23 3PY -0.10662 -0.38727 0.24231 0.20755 -0.16714 24 3PZ -0.15725 -0.23007 -0.29334 0.07676 -0.09675 25 4XX -0.01874 -0.15284 0.04387 0.08351 -0.01372 26 4YY -0.14070 -0.01454 -0.08319 -0.40751 0.04808 27 4ZZ 0.14444 0.12016 0.10771 0.26811 -0.00745 28 4XY -0.05835 0.00335 -0.18593 -0.09329 -0.06553 29 4XZ 0.02693 -0.17931 0.06296 -0.07098 0.10262 30 4YZ 0.01865 -0.02802 -0.23078 -0.09984 -0.08684 31 3 C 1S -0.00689 0.00067 -0.00365 -0.03408 0.00097 32 2S -0.12275 -0.05077 -0.03559 -0.51741 0.26551 33 2PX -0.02197 -0.00841 0.01679 0.02764 0.01685 34 2PY 0.07392 -0.02279 -0.07927 0.13159 -0.09206 35 2PZ -0.01194 -0.03462 0.09700 0.04062 0.05920 36 3S 0.37315 -0.19362 0.29459 1.65326 -0.42438 37 3PX 0.07926 0.02836 -0.11698 -0.03668 -0.05237 38 3PY -0.10657 0.38720 -0.24222 0.20737 0.16729 39 3PZ 0.15730 -0.23021 -0.29328 -0.07689 -0.09672 40 4XX 0.01877 -0.15285 0.04383 -0.08338 -0.01380 41 4YY 0.14062 -0.01449 -0.08339 0.40743 0.04832 42 4ZZ -0.14438 0.12015 0.10789 -0.26811 -0.00759 43 4XY -0.05833 -0.00329 0.18590 -0.09328 0.06545 44 4XZ -0.02693 -0.17925 0.06283 0.07102 0.10264 45 4YZ 0.01870 0.02804 0.23078 -0.09965 0.08680 46 4 C 1S -0.00166 -0.00993 0.00565 -0.00069 -0.00325 47 2S 0.05072 -0.28352 -0.13729 -0.03650 -0.01375 48 2PX 0.01320 0.01650 0.02074 0.00791 -0.03712 49 2PY 0.06280 0.08972 0.09758 0.19500 0.05771 50 2PZ -0.03494 0.03367 -0.00280 -0.02766 0.00990 51 3S -0.19905 0.52813 0.04015 0.05987 0.21598 52 3PX -0.09104 0.09352 -0.01437 -0.20080 0.02473 53 3PY -0.13268 -0.10907 -0.09053 -0.47237 -0.01638 54 3PZ 0.14792 -0.28819 0.10553 0.43191 -0.00129 55 4XX -0.04524 -0.21401 0.06219 -0.09612 -0.03113 56 4YY 0.00525 0.18714 0.21745 -0.04619 0.08740 57 4ZZ 0.05692 -0.05038 -0.26798 0.16830 -0.06754 58 4XY -0.04518 0.09928 0.00854 -0.04600 -0.10076 59 4XZ 0.04299 -0.11136 0.00049 -0.01514 -0.01827 60 4YZ 0.05732 -0.08709 0.07441 0.17604 0.18007 61 5 H 1S 0.04356 0.07888 0.02852 0.20797 -0.13278 62 2S -0.01304 0.02463 -0.03722 0.00006 0.01457 63 6 H 1S -0.04345 0.07889 0.02861 -0.20789 -0.13289 64 2S 0.01306 0.02464 -0.03724 -0.00009 0.01459 65 7 C 1S 0.00194 0.00904 -0.00040 -0.01890 -0.00037 66 2S 0.06785 -0.02331 0.08902 -0.27964 0.05730 67 2PX 0.02192 -0.09242 0.06304 -0.10904 0.04395 68 2PY 0.21510 0.01383 -0.01759 0.00044 0.14011 69 2PZ 0.00035 0.11517 -0.06966 -0.02114 0.00743 70 3S 0.34054 0.08686 -0.25565 0.78330 0.00351 71 3PX 0.11910 0.01315 0.01115 0.28540 -0.02432 72 3PY 0.57926 -0.03041 -0.00653 -0.25629 -0.18643 73 3PZ 0.38898 0.08167 -0.28937 0.08702 0.06544 74 4XX 0.01526 0.02775 -0.10355 0.00997 0.03503 75 4YY 0.05901 0.03366 0.07661 0.02800 -0.23778 76 4ZZ -0.08209 -0.03765 -0.01129 0.00535 0.24221 77 4XY 0.24180 0.14013 -0.06222 -0.11358 0.13583 78 4XZ 0.11529 0.08100 -0.17377 0.03554 -0.04644 79 4YZ -0.10728 -0.32053 0.29396 -0.03446 -0.11971 80 8 H 1S 0.30645 0.28868 -0.29182 -0.17542 0.05313 81 2S 0.18568 -0.11160 0.03179 -0.08579 -0.04355 82 9 C 1S -0.00194 0.00906 -0.00043 0.01891 -0.00035 83 2S -0.06785 -0.02300 0.08852 0.27987 0.05745 84 2PX -0.02195 -0.09236 0.06290 0.10901 0.04399 85 2PY 0.21516 -0.01389 0.01756 0.00052 -0.14008 86 2PZ -0.00024 0.11520 -0.06971 0.02110 0.00742 87 3S -0.34058 0.08557 -0.25365 -0.78368 0.00295 88 3PX -0.11916 0.01342 0.01107 -0.28536 -0.02448 89 3PY 0.57918 0.03052 0.00626 -0.25634 0.18647 90 3PZ -0.38884 0.08124 -0.28878 -0.08736 0.06538 91 4XX -0.01531 0.02773 -0.10350 -0.01011 0.03503 92 4YY -0.05889 0.03359 0.07672 -0.02785 -0.23782 93 4ZZ 0.08198 -0.03759 -0.01134 -0.00541 0.24225 94 4XY 0.24172 -0.14026 0.06237 -0.11346 -0.13585 95 4XZ -0.11522 0.08099 -0.17367 -0.03558 -0.04647 96 4YZ -0.10714 0.32055 -0.29388 -0.03482 0.11961 97 10 H 1S -0.30626 0.28877 -0.29188 0.17511 0.05316 98 2S -0.18567 -0.11164 0.03181 0.08585 -0.04352 99 11 H 1S -0.13165 -0.03216 0.14795 -0.55424 -0.00211 100 2S 0.04580 -0.15013 0.05678 -0.11563 -0.02100 101 12 H 1S 0.13169 -0.03206 0.14766 0.55430 -0.00181 102 2S -0.04583 -0.15009 0.05670 0.11566 -0.02093 103 13 C 1S 0.00282 0.02388 0.02059 -0.00050 -0.00896 104 2S -0.04896 -0.16054 -0.09716 0.02450 -0.04217 105 2PX 0.04458 0.03746 0.00143 0.02431 0.00022 106 2PY 0.02904 0.10552 0.08804 0.11237 0.03859 107 2PZ -0.01590 0.00919 0.00751 0.02551 0.02970 108 3S -0.04150 -0.15580 -0.25085 -0.14466 0.21402 109 3PX -0.31796 -0.04817 0.27347 -0.24373 0.00496 110 3PY -0.04634 -0.28949 -0.12855 -0.58864 -0.00626 111 3PZ -0.16325 0.12671 0.10537 -0.25036 0.03820 112 4XX -0.01818 -0.18401 -0.13974 -0.01139 0.01535 113 4YY -0.02110 0.29138 0.29816 -0.02034 0.00655 114 4ZZ 0.04929 -0.09703 -0.13187 0.05051 -0.02362 115 4XY 0.13282 0.06359 0.10143 0.23526 0.08966 116 4XZ -0.07603 -0.17955 0.04133 -0.11243 0.11842 117 4YZ -0.00147 0.14284 0.21575 -0.17690 -0.00946 118 14 H 1S -0.06496 0.23218 0.24538 -0.08352 -0.03532 119 2S -0.02732 0.02901 0.01319 0.05769 -0.00048 120 15 H 1S 0.07070 0.14642 -0.02370 0.07543 -0.11037 121 2S 0.11788 0.00952 -0.08313 0.23742 0.00278 122 16 C 1S -0.00282 0.02387 0.02060 0.00051 -0.00896 123 2S 0.04888 -0.16074 -0.09701 -0.02455 -0.04215 124 2PX -0.04456 0.03750 0.00144 -0.02432 0.00021 125 2PY 0.02901 -0.10548 -0.08812 0.11234 -0.03854 126 2PZ 0.01590 0.00918 0.00752 -0.02553 0.02969 127 3S 0.04160 -0.15502 -0.25146 0.14442 0.21394 128 3PX 0.31794 -0.04851 0.27351 0.24398 0.00515 129 3PY -0.04629 0.28951 0.12880 -0.58854 0.00593 130 3PZ 0.16330 0.12668 0.10523 0.25035 0.03834 131 4XX 0.01815 -0.18400 -0.13971 0.01129 0.01537 132 4YY 0.02117 0.29139 0.29815 0.02055 0.00653 133 4ZZ -0.04932 -0.09705 -0.13189 -0.05061 -0.02364 134 4XY 0.13278 -0.06363 -0.10164 0.23522 -0.08955 135 4XZ 0.07605 -0.17954 0.04133 0.11250 0.11847 136 4YZ -0.00147 -0.14290 -0.21557 -0.17694 0.00938 137 17 H 1S 0.06499 0.23210 0.24538 0.08363 -0.03527 138 2S 0.02733 0.02892 0.01326 -0.05768 -0.00050 139 18 H 1S -0.07072 0.14643 -0.02367 -0.07543 -0.11041 140 2S -0.11788 0.00952 -0.08301 -0.23746 0.00266 141 19 O 1S -0.01318 0.00777 -0.01629 0.01392 0.01129 142 2S 0.01160 0.00662 -0.19186 -0.01393 -0.00652 143 2PX 0.03047 -0.01865 -0.01155 0.07720 -0.05622 144 2PY 0.18861 -0.00392 -0.01985 -0.12010 -0.02883 145 2PZ 0.06692 0.03442 -0.05037 -0.06756 0.19154 146 3S 0.17796 -0.12079 0.70922 -0.23249 -0.20594 147 3PX -0.12967 -0.18159 0.17138 -0.19962 -0.04785 148 3PY -0.24999 0.00804 0.20198 0.15541 -0.02117 149 3PZ -0.13379 0.05675 0.06248 0.13207 -0.42186 150 4XX 0.14415 -0.04583 -0.00562 -0.04865 0.08443 151 4YY -0.43050 0.00344 -0.05035 0.20204 -0.01647 152 4ZZ 0.21878 0.07872 -0.07602 -0.09321 -0.04047 153 4XY -0.32681 0.04788 0.00948 0.02970 -0.05386 154 4XZ -0.18696 0.00872 0.01111 0.04243 0.07505 155 4YZ 0.00782 -0.00900 0.06364 0.00114 -0.37979 156 20 O 1S 0.01318 0.00775 -0.01627 -0.01394 0.01129 157 2S -0.01160 0.00643 -0.19167 0.01400 -0.00651 158 2PX -0.03048 -0.01868 -0.01145 -0.07717 -0.05624 159 2PY 0.18860 0.00386 0.01992 -0.12015 0.02880 160 2PZ -0.06692 0.03446 -0.05044 0.06739 0.19155 161 3S -0.17794 -0.11996 0.70832 0.23270 -0.20592 162 3PX 0.12958 -0.18137 0.17100 0.19981 -0.04774 163 3PY -0.25000 -0.00807 -0.20194 0.15540 0.02124 164 3PZ 0.13390 0.05658 0.06265 -0.13178 -0.42187 165 4XX -0.14423 -0.04583 -0.00557 0.04860 0.08443 166 4YY 0.43049 0.00321 -0.05014 -0.20201 -0.01656 167 4ZZ -0.21868 0.07882 -0.07611 0.09320 -0.04037 168 4XY -0.32688 -0.04780 -0.00946 0.02961 0.05382 169 4XZ 0.18692 0.00869 0.01111 -0.04241 0.07506 170 4YZ 0.00782 0.00898 -0.06363 0.00086 0.37979 171 21 C 1S 0.00000 -0.00267 0.01001 0.00000 -0.01280 172 2S 0.00003 0.03855 0.06307 -0.00001 -0.03925 173 2PX -0.00002 -0.02464 -0.01166 0.00000 0.06460 174 2PY 0.09363 -0.00001 -0.00003 0.08852 0.00001 175 2PZ -0.00001 0.01389 0.01097 -0.00002 0.09069 176 3S -0.00013 -0.16682 -0.44790 0.00008 0.36495 177 3PX -0.00006 0.06082 -0.28221 -0.00016 0.37971 178 3PY 0.20594 -0.00002 0.00002 -0.06795 -0.00001 179 3PZ -0.00010 -0.11094 -0.10851 -0.00032 0.89920 180 4XX 0.00010 0.25386 -0.15200 0.00002 -0.17951 181 4YY -0.00008 -0.26748 0.14211 0.00000 -0.08473 182 4ZZ -0.00002 0.01538 -0.00100 -0.00003 0.29423 183 4XY 0.06658 -0.00002 0.00008 -0.18832 0.00000 184 4XZ 0.00002 -0.10383 0.10405 0.00014 -0.29807 185 4YZ -0.03551 -0.00002 0.00002 0.06412 -0.00004 186 22 H 1S -0.00007 -0.06179 0.01107 -0.00018 0.37896 187 2S -0.00001 0.03683 -0.07685 -0.00011 0.20252 188 23 H 1S 0.00006 -0.00855 0.10197 0.00013 -0.54677 189 2S 0.00004 0.08911 0.07106 0.00007 -0.25224 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01318 2.01546 2.02323 2.05928 1 1 C 1S -0.00521 -0.00914 -0.01020 0.01047 0.00452 2 2S -0.16805 -0.05587 -0.45317 0.05766 0.13648 3 2PX -0.02965 0.00723 -0.03143 0.05747 0.02362 4 2PY 0.01966 -0.04968 -0.08749 0.13761 0.01506 5 2PZ 0.06789 0.00319 0.12947 -0.01382 -0.02528 6 3S 0.57495 0.51195 1.61050 -0.50036 0.02081 7 3PX 0.16717 -0.06244 0.23818 -0.05989 -0.04216 8 3PY 0.11735 -0.02337 0.72150 -0.12835 -0.02157 9 3PZ -0.43404 -0.10628 -0.72378 0.11183 0.06474 10 4XX 0.01750 -0.04531 -0.01128 0.14845 0.13747 11 4YY -0.03049 0.03432 -0.09965 -0.15863 -0.07029 12 4ZZ -0.00100 0.00268 0.12517 0.04445 -0.03680 13 4XY -0.07739 0.07162 -0.07104 -0.17761 0.00421 14 4XZ -0.00843 -0.01116 -0.02996 0.10596 -0.00944 15 4YZ 0.00847 -0.22124 -0.09715 0.31546 -0.15623 16 2 C 1S 0.00059 0.01473 -0.00633 0.00008 0.00460 17 2S 0.18421 0.45920 0.19314 -0.51431 0.22285 18 2PX 0.04826 -0.06382 0.13142 0.00099 -0.08246 19 2PY 0.06255 0.08373 0.04438 -0.17149 0.04158 20 2PZ -0.07033 0.05248 -0.12471 -0.05496 0.09132 21 3S -0.44550 -1.02067 -0.65511 0.77431 -0.39487 22 3PX -0.18203 0.21351 -0.51773 0.00096 0.05757 23 3PY -0.10507 -0.38965 -0.61755 0.63630 -0.20540 24 3PZ -0.04639 0.00651 0.13095 0.17948 -0.02586 25 4XX -0.04961 0.01179 -0.16386 0.04161 -0.02365 26 4YY -0.07478 0.08645 0.13776 -0.07809 0.10059 27 4ZZ 0.09550 -0.10938 0.00851 0.04591 -0.08268 28 4XY -0.17713 0.05904 -0.26649 -0.04071 -0.03972 29 4XZ 0.08100 -0.05902 0.16263 -0.13528 -0.05228 30 4YZ 0.01989 -0.03173 0.12959 0.06058 -0.09193 31 3 C 1S -0.00060 0.01473 0.00635 0.00008 0.00458 32 2S -0.18433 0.45935 -0.19331 -0.51394 0.22254 33 2PX -0.04826 -0.06364 -0.13153 0.00114 -0.08235 34 2PY 0.06255 -0.08382 0.04453 0.17143 -0.04166 35 2PZ 0.07034 0.05237 0.12470 -0.05514 0.09134 36 3S 0.44573 -1.02125 0.65468 0.77302 -0.39364 37 3PX 0.18199 0.21289 0.51817 0.00034 0.05723 38 3PY -0.10503 0.39009 -0.61780 -0.63534 0.20507 39 3PZ 0.04636 0.00661 -0.13083 0.17971 -0.02609 40 4XX 0.04966 0.01177 0.16396 0.04132 -0.02348 41 4YY 0.07472 0.08644 -0.13781 -0.07784 0.10046 42 4ZZ -0.09548 -0.10933 -0.00856 0.04592 -0.08265 43 4XY -0.17715 -0.05873 -0.26645 0.04110 0.03987 44 4XZ -0.08101 -0.05881 -0.16297 -0.13508 -0.05207 45 4YZ 0.01986 0.03177 0.12951 -0.06083 0.09217 46 4 C 1S 0.00521 -0.00915 0.01020 0.01046 0.00452 47 2S 0.16809 -0.05618 0.45322 0.05699 0.13666 48 2PX 0.02964 0.00721 0.03153 0.05744 0.02365 49 2PY 0.01965 0.04970 -0.08762 -0.13747 -0.01509 50 2PZ -0.06789 0.00325 -0.12951 -0.01363 -0.02538 51 3S -0.57505 0.51321 -1.61043 -0.49797 0.02019 52 3PX -0.16715 -0.06221 -0.23840 -0.05956 -0.04219 53 3PY 0.11728 0.02278 0.72168 0.12730 0.02158 54 3PZ 0.43406 -0.10698 0.72381 0.11077 0.06495 55 4XX -0.01747 -0.04530 0.01144 0.14838 0.13754 56 4YY 0.03045 0.03424 0.09944 -0.15869 -0.07025 57 4ZZ 0.00101 0.00277 -0.12509 0.04461 -0.03687 58 4XY -0.07738 -0.07154 -0.07086 0.17774 -0.00412 59 4XZ 0.00842 -0.01110 0.03005 0.10594 -0.00927 60 4YZ 0.00844 0.22131 -0.09734 -0.31533 0.15626 61 5 H 1S 0.04984 -0.17242 -0.03560 0.27107 -0.08789 62 2S 0.11068 -0.01396 0.22743 -0.09447 0.00320 63 6 H 1S -0.04980 -0.17234 0.03577 0.27100 -0.08777 64 2S -0.11067 -0.01376 -0.22757 -0.09414 0.00318 65 7 C 1S 0.00014 -0.00262 -0.00344 0.00581 0.00036 66 2S -0.11746 0.10890 0.20834 0.31600 0.13527 67 2PX 0.05791 -0.21833 -0.00466 -0.01612 0.01604 68 2PY -0.07313 -0.00691 0.01032 0.11360 0.21796 69 2PZ -0.01377 0.05410 0.08240 0.00511 -0.01441 70 3S -0.27058 0.48019 -0.85950 -0.16250 0.05386 71 3PX 0.32173 0.42457 0.55335 0.05352 -0.10799 72 3PY -0.12660 -0.39985 -0.39983 -0.35881 -0.22990 73 3PZ -0.56362 -0.14114 -0.93320 -0.26808 0.14291 74 4XX 0.09356 -0.12241 -0.06522 -0.10450 0.35839 75 4YY -0.08761 0.03060 0.03711 -0.12140 -0.43304 76 4ZZ -0.06318 0.13780 -0.03925 0.21606 0.13668 77 4XY -0.06773 -0.09581 -0.02845 -0.01441 0.02726 78 4XZ -0.14713 0.36614 -0.15806 -0.07645 -0.04071 79 4YZ 0.03968 0.18798 -0.08392 0.15036 -0.06894 80 8 H 1S -0.15487 -0.25936 -0.15235 -0.24639 0.08958 81 2S -0.16014 -0.21189 -0.30054 -0.08136 -0.01824 82 9 C 1S -0.00013 -0.00263 0.00344 0.00579 0.00039 83 2S 0.11747 0.10933 -0.20781 0.31605 0.13598 84 2PX -0.05787 -0.21836 0.00440 -0.01619 0.01612 85 2PY -0.07310 0.00687 0.01010 -0.11365 -0.21796 86 2PZ 0.01377 0.05425 -0.08235 0.00519 -0.01434 87 3S 0.27031 0.47859 0.85998 -0.16258 0.05095 88 3PX -0.32183 0.42540 -0.55287 0.05418 -0.10769 89 3PY -0.12687 0.40065 -0.39887 0.35917 0.23083 90 3PZ 0.56368 -0.14264 0.93276 -0.26907 0.14169 91 4XX -0.09353 -0.12259 0.06507 -0.10457 0.35822 92 4YY 0.08765 0.03073 -0.03739 -0.12128 -0.43302 93 4ZZ 0.06310 0.13774 0.03975 0.21594 0.13673 94 4XY -0.06778 0.09577 -0.02834 0.01451 -0.02739 95 4XZ 0.14714 0.36593 0.15832 -0.07666 -0.04090 96 4YZ 0.03983 -0.18790 -0.08428 -0.15026 0.06882 97 10 H 1S 0.15505 -0.25964 0.15175 -0.24663 0.08947 98 2S 0.16021 -0.21237 0.30016 -0.08176 -0.01850 99 11 H 1S -0.10075 -0.03039 0.15748 0.11882 -0.04979 100 2S 0.03327 -0.01670 0.14293 0.11887 -0.03540 101 12 H 1S 0.10072 -0.03038 -0.15734 0.11905 -0.04986 102 2S -0.03330 -0.01656 -0.14282 0.11907 -0.03530 103 13 C 1S -0.00110 0.00138 0.01905 0.01317 -0.00751 104 2S -0.28250 -0.11351 -0.29344 -0.03642 -0.18236 105 2PX 0.10856 -0.05602 0.18736 0.06077 0.01914 106 2PY 0.01491 0.06371 -0.02668 -0.03839 0.05956 107 2PZ -0.04212 -0.01758 -0.10364 -0.02963 -0.00700 108 3S 0.41163 0.30584 -0.33030 -0.27514 0.28680 109 3PX -0.47181 -0.10086 -0.56368 0.00306 -0.15037 110 3PY -0.23159 -0.07737 0.01828 0.06359 -0.08661 111 3PZ -0.19392 0.08581 -0.35623 -0.03622 0.13938 112 4XX 0.00107 -0.11609 -0.02643 0.07229 0.02105 113 4YY -0.04601 0.12619 -0.08925 0.02630 0.04522 114 4ZZ 0.07369 -0.01287 0.14660 -0.06947 -0.07487 115 4XY 0.10748 -0.04977 0.12022 -0.09334 -0.00902 116 4XZ -0.13505 -0.10784 -0.22212 -0.12200 -0.09120 117 4YZ 0.04299 -0.10058 0.22048 0.13381 0.02458 118 14 H 1S -0.07770 -0.02739 -0.01511 0.12868 0.04169 119 2S -0.10553 -0.02547 -0.16146 -0.00524 0.01925 120 15 H 1S 0.07550 0.12364 0.18232 0.04281 0.00660 121 2S 0.14409 -0.06795 0.17560 0.03227 0.00144 122 16 C 1S 0.00109 0.00139 -0.01904 0.01320 -0.00752 123 2S 0.28251 -0.11386 0.29321 -0.03678 -0.18258 124 2PX -0.10853 -0.05584 -0.18732 0.06104 0.01916 125 2PY 0.01491 -0.06370 -0.02674 0.03843 -0.05953 126 2PZ 0.04212 -0.01766 0.10357 -0.02977 -0.00699 127 3S -0.41167 0.30600 0.33034 -0.27590 0.28782 128 3PX 0.47180 -0.10156 0.56345 0.00231 -0.15078 129 3PY -0.23155 0.07760 0.01837 -0.06363 0.08679 130 3PZ 0.19389 0.08539 0.35634 -0.03681 0.13938 131 4XX -0.00104 -0.11613 0.02640 0.07222 0.02106 132 4YY 0.04596 0.12613 0.08940 0.02620 0.04527 133 4ZZ -0.07366 -0.01276 -0.14669 -0.06926 -0.07492 134 4XY 0.10746 0.04966 0.12041 0.09316 0.00913 135 4XZ 0.13506 -0.10806 0.22173 -0.12227 -0.09130 136 4YZ 0.04303 0.10043 0.22043 -0.13415 -0.02458 137 17 H 1S 0.07768 -0.02746 0.01527 0.12868 0.04163 138 2S 0.10554 -0.02564 0.16145 -0.00548 0.01915 139 18 H 1S -0.07553 0.12383 -0.18210 0.04308 0.00665 140 2S -0.14405 -0.06774 -0.17560 0.03255 0.00144 141 19 O 1S -0.02358 -0.00459 -0.00009 -0.00236 0.02093 142 2S 0.04063 0.49023 -0.33140 0.23018 0.15474 143 2PX -0.22158 0.13701 0.07825 -0.06074 -0.18401 144 2PY 0.16820 0.09245 -0.17424 0.04766 0.01822 145 2PZ 0.10049 -0.13857 0.00936 0.03943 0.00367 146 3S 0.44260 -0.92239 0.90008 -0.42033 -0.64893 147 3PX 0.39431 -0.09974 0.04975 0.16843 0.32921 148 3PY -0.06748 -0.19208 0.29975 -0.08309 -0.22371 149 3PZ -0.17563 0.18697 -0.09269 -0.13863 0.14594 150 4XX -0.02042 0.00890 -0.06578 0.02145 -0.03525 151 4YY -0.08984 0.17725 0.00854 0.08610 0.05416 152 4ZZ 0.07288 -0.00075 -0.09462 -0.03878 0.08671 153 4XY 0.25570 0.04648 -0.05286 0.07999 0.16887 154 4XZ 0.08359 0.17477 -0.03978 0.09892 -0.10858 155 4YZ -0.06865 -0.01632 0.04324 -0.16715 0.14117 156 20 O 1S 0.02358 -0.00459 0.00009 -0.00235 0.02092 157 2S -0.04083 0.48965 0.33234 0.22980 0.15426 158 2PX 0.22159 0.13712 -0.07826 -0.06057 -0.18404 159 2PY 0.16824 -0.09216 -0.17442 -0.04737 -0.01809 160 2PZ -0.10045 -0.13863 -0.00946 0.03941 0.00364 161 3S -0.44219 -0.92086 -0.90203 -0.41953 -0.64748 162 3PX -0.39435 -0.09958 -0.04954 0.16829 0.32956 163 3PY -0.06758 0.19156 0.30019 0.08270 0.22333 164 3PZ 0.17557 0.18696 0.09275 -0.13863 0.14595 165 4XX 0.02041 0.00880 0.06582 0.02138 -0.03532 166 4YY 0.08981 0.17725 -0.00822 0.08617 0.05410 167 4ZZ -0.07289 -0.00091 0.09460 -0.03893 0.08663 168 4XY 0.25577 -0.04641 -0.05307 -0.07991 -0.16886 169 4XZ -0.08359 0.17478 0.04007 0.09881 -0.10857 170 4YZ -0.06865 0.01619 0.04348 0.16710 -0.14132 171 21 C 1S 0.00001 -0.03840 -0.00005 -0.03341 -0.02132 172 2S 0.00001 -0.27259 -0.00026 -0.17258 0.06538 173 2PX -0.00003 0.05843 0.00010 0.05636 0.11810 174 2PY -0.28699 -0.00016 0.18107 -0.00015 -0.00007 175 2PZ -0.00002 0.04164 0.00003 0.00964 -0.13651 176 3S -0.00026 1.26417 0.00162 1.06744 0.80258 177 3PX 0.00003 0.21512 0.00021 0.16389 -0.28763 178 3PY 0.17169 0.00011 -0.08602 0.00006 0.00005 179 3PZ 0.00006 -0.43201 -0.00009 0.27366 -0.56977 180 4XX 0.00003 0.11776 -0.00003 -0.10923 0.06176 181 4YY 0.00007 -0.22013 -0.00028 -0.20072 0.03692 182 4ZZ -0.00009 0.10137 0.00035 0.36457 -0.07719 183 4XY 0.59537 0.00026 -0.32217 0.00029 0.00004 184 4XZ -0.00001 -0.01932 0.00007 0.07385 0.43839 185 4YZ -0.23777 -0.00020 0.14657 -0.00016 -0.00015 186 22 H 1S 0.00007 -0.22434 -0.00027 -0.12372 -0.51857 187 2S 0.00005 -0.19379 -0.00013 0.00269 -0.20148 188 23 H 1S 0.00007 -0.14014 -0.00039 -0.42757 0.21734 189 2S 0.00000 0.04217 -0.00008 -0.14275 0.01802 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09879 2.11356 2.18120 2.18369 1 1 C 1S 0.02663 0.00193 0.00623 0.01262 -0.00521 2 2S 0.33980 0.27189 0.33475 0.21485 -0.22678 3 2PX 0.00513 0.02688 0.01679 0.00057 0.01295 4 2PY 0.08342 0.04636 0.14019 0.00344 -0.03805 5 2PZ -0.04531 -0.14355 -0.03909 -0.06380 0.03998 6 3S -0.87043 -0.87553 -0.15101 -0.61085 -0.04291 7 3PX -0.17071 -0.03714 0.03074 -0.03769 0.03183 8 3PY -0.02480 -0.07565 -0.18895 -0.36664 0.16266 9 3PZ 0.54241 0.35412 0.12230 0.18118 -0.16573 10 4XX 0.23705 0.08390 0.23586 0.01534 -0.00670 11 4YY -0.02864 0.10291 -0.29335 0.02154 0.03589 12 4ZZ -0.17630 -0.13756 0.10154 -0.02591 -0.01714 13 4XY -0.00484 -0.06091 -0.03386 -0.08870 -0.07683 14 4XZ 0.20512 0.23139 -0.11732 0.01904 0.08777 15 4YZ -0.11657 -0.04096 -0.09904 -0.01456 0.15294 16 2 C 1S -0.01124 -0.02602 0.00400 0.00986 -0.00955 17 2S -0.18384 -0.37178 -0.02303 0.02717 -0.20605 18 2PX -0.08790 0.08545 -0.05789 -0.05901 0.05216 19 2PY 0.02342 0.05577 -0.03383 -0.01824 -0.04110 20 2PZ 0.17747 0.06319 0.09840 0.07627 -0.08077 21 3S 0.92349 1.45665 -0.02958 -0.20847 0.36695 22 3PX 0.21507 -0.33217 -0.21375 0.09909 -0.12242 23 3PY 0.52889 0.37046 -0.22147 -0.00051 0.18658 24 3PZ 0.11604 -0.31021 -0.10727 -0.15540 0.08769 25 4XX 0.35926 0.22492 -0.07082 0.01232 -0.09759 26 4YY -0.18781 -0.14099 0.13504 -0.02321 0.01658 27 4ZZ -0.09857 -0.00959 -0.08618 0.01792 0.09500 28 4XY 0.17902 -0.11075 -0.08077 0.05753 -0.13022 29 4XZ -0.04863 0.24318 -0.06868 0.04765 0.00468 30 4YZ 0.06543 -0.28375 -0.07449 -0.05167 -0.06155 31 3 C 1S -0.01119 0.02608 0.00401 -0.00981 -0.00960 32 2S -0.18313 0.37273 -0.02294 -0.02634 -0.20616 33 2PX -0.08807 -0.08540 -0.05792 0.05877 0.05242 34 2PY -0.02337 0.05575 0.03384 -0.01839 0.04102 35 2PZ 0.17738 -0.06346 0.09839 -0.07587 -0.08112 36 3S 0.92077 -1.46008 -0.02989 0.20698 0.36778 37 3PX 0.21565 0.33222 -0.21362 -0.09860 -0.12294 38 3PY -0.52812 0.37186 0.22151 0.00026 -0.18643 39 3PZ 0.11642 0.31019 -0.10718 0.15509 0.08832 40 4XX 0.35893 -0.22550 -0.07093 -0.01185 -0.09768 41 4YY -0.18762 0.14140 0.13511 0.02313 0.01673 42 4ZZ -0.09856 0.00962 -0.08617 -0.01835 0.09491 43 4XY -0.17911 -0.11058 0.08068 0.05692 0.13051 44 4XZ -0.04900 -0.24314 -0.06877 -0.04765 0.00448 45 4YZ -0.06589 -0.28364 0.07440 -0.05196 0.06135 46 4 C 1S 0.02663 -0.00199 0.00623 -0.01259 -0.00527 47 2S 0.33941 -0.27253 0.33470 -0.21373 -0.22779 48 2PX 0.00509 -0.02688 0.01680 -0.00063 0.01294 49 2PY -0.08333 0.04657 -0.14016 0.00322 0.03806 50 2PZ -0.04511 0.14360 -0.03906 0.06361 0.04026 51 3S -0.86900 0.87767 -0.15094 0.61086 -0.03975 52 3PX -0.17059 0.03738 0.03069 0.03756 0.03213 53 3PY 0.02470 -0.07564 0.18900 -0.36586 -0.16446 54 3PZ 0.54182 -0.35527 0.12228 -0.18038 -0.16671 55 4XX 0.23695 -0.08442 0.23581 -0.01525 -0.00677 56 4YY -0.02882 -0.10279 -0.29340 -0.02180 0.03585 57 4ZZ -0.17609 0.13788 0.10162 0.02604 -0.01707 58 4XY 0.00480 -0.06097 0.03394 -0.08906 0.07638 59 4XZ 0.20470 -0.23176 -0.11742 -0.01941 0.08771 60 4YZ 0.11656 -0.04103 0.09898 -0.01386 -0.15299 61 5 H 1S 0.05706 0.15333 -0.10686 0.02089 0.17814 62 2S -0.12345 -0.05398 -0.00379 -0.06345 0.03078 63 6 H 1S 0.05681 -0.15360 -0.10693 -0.02171 0.17806 64 2S -0.12337 0.05422 -0.00379 0.06330 0.03112 65 7 C 1S 0.00579 0.02893 0.00779 -0.02879 0.02938 66 2S 0.00973 0.76559 -0.02297 -0.46253 0.63956 67 2PX 0.09161 0.11828 -0.03409 0.15849 -0.04687 68 2PY -0.00976 -0.02276 -0.03316 0.03069 0.21278 69 2PZ -0.02807 0.09468 -0.00270 -0.19493 0.08559 70 3S -0.25183 -2.89428 -0.16520 1.89755 -0.66371 71 3PX -0.25275 0.02007 0.13986 -0.99667 0.25469 72 3PY 0.14570 -0.70129 0.10205 1.06212 -0.44462 73 3PZ 0.13695 -1.03943 -0.05202 1.16782 -0.54210 74 4XX 0.00939 -0.16338 0.00833 0.06182 0.16247 75 4YY 0.01775 -0.00222 0.04621 -0.00279 -0.24322 76 4ZZ -0.03181 0.03704 -0.02884 -0.09738 0.08441 77 4XY 0.06310 0.14634 0.05360 -0.18464 0.08368 78 4XZ -0.01782 -0.17484 0.13931 -0.42023 0.14781 79 4YZ -0.10722 0.08400 0.01975 -0.15748 0.10853 80 8 H 1S 0.16211 -0.01997 0.03470 0.15641 -0.06264 81 2S 0.11895 -0.14105 0.01699 0.49130 -0.22295 82 9 C 1S 0.00574 -0.02896 0.00777 0.02866 0.02951 83 2S 0.00844 -0.76569 -0.02335 0.45969 0.64167 84 2PX 0.09146 -0.11852 -0.03411 -0.15827 -0.04759 85 2PY 0.00975 -0.02297 0.03315 0.03162 -0.21263 86 2PZ -0.02824 -0.09460 -0.00276 0.19454 0.08644 87 3S -0.24692 2.89571 -0.16381 -1.89466 -0.67244 88 3PX -0.25297 -0.01957 0.13973 0.99560 0.25916 89 3PY -0.14699 -0.70062 -0.10247 1.06025 0.44952 90 3PZ 0.13884 1.03945 -0.05157 -1.16530 -0.54748 91 4XX 0.00967 0.16377 0.00840 -0.06260 0.16220 92 4YY 0.01769 0.00174 0.04621 0.00392 -0.24318 93 4ZZ -0.03185 -0.03686 -0.02889 0.09701 0.08482 94 4XY -0.06288 0.14651 -0.05351 -0.18432 -0.08450 95 4XZ -0.01762 0.17507 0.13927 0.41954 0.14970 96 4YZ 0.10736 0.08401 -0.01968 -0.15705 -0.10927 97 10 H 1S 0.16217 0.01980 0.03471 -0.15618 -0.06337 98 2S 0.11926 0.14063 0.01708 -0.49025 -0.22520 99 11 H 1S 0.11451 -0.05369 -0.14768 -0.02690 0.01509 100 2S 0.15987 0.08814 -0.08744 -0.03789 0.01518 101 12 H 1S 0.11459 0.05356 -0.14764 0.02683 0.01526 102 2S 0.15975 -0.08838 -0.08750 0.03781 0.01541 103 13 C 1S 0.02148 -0.01307 -0.00923 0.01408 0.00383 104 2S -0.34270 -0.04283 -0.06420 0.29317 0.12678 105 2PX 0.08343 -0.04472 -0.00268 -0.05938 -0.01217 106 2PY 0.08853 -0.04311 0.01189 -0.01015 -0.03253 107 2PZ -0.11460 0.02519 0.03433 0.01128 0.00201 108 3S -0.23037 0.72861 0.22050 -0.72333 -0.16434 109 3PX -0.28115 -0.20104 0.15603 0.30213 0.01988 110 3PY -0.19532 -0.09832 -0.03555 0.25779 0.09072 111 3PZ -0.14598 0.12924 0.42369 -0.00439 -0.19048 112 4XX -0.08165 0.03363 0.28314 -0.01302 -0.23834 113 4YY 0.25278 0.07648 -0.02923 0.03501 -0.02201 114 4ZZ -0.09758 -0.12685 -0.28107 -0.05471 0.25408 115 4XY -0.27479 -0.19844 0.16386 -0.08688 -0.06626 116 4XZ -0.16657 -0.11195 -0.19494 0.05839 0.09817 117 4YZ -0.15370 -0.08845 0.29403 -0.08331 -0.05563 118 14 H 1S -0.03992 0.01018 0.38508 0.04860 -0.18757 119 2S -0.01017 -0.01250 0.04939 0.05448 -0.01477 120 15 H 1S 0.31301 0.06324 -0.25206 0.03069 0.12833 121 2S 0.07915 -0.08003 -0.08666 -0.07614 0.01727 122 16 C 1S 0.02151 0.01302 -0.00923 -0.01409 0.00377 123 2S -0.34246 0.04316 -0.06423 -0.29379 0.12545 124 2PX 0.08350 0.04455 -0.00267 0.05944 -0.01189 125 2PY -0.08858 -0.04305 -0.01190 -0.01030 0.03249 126 2PZ -0.11465 -0.02502 0.03433 -0.01129 0.00195 127 3S -0.23219 -0.72759 0.22047 0.72410 -0.16125 128 3PX -0.28075 0.20110 0.15606 -0.30224 0.01856 129 3PY 0.19496 -0.09853 0.03553 0.25817 -0.08964 130 3PZ -0.14623 -0.12897 0.42366 0.00534 -0.19048 131 4XX -0.08177 -0.03363 0.28315 0.01416 -0.23825 132 4YY 0.25271 -0.07682 -0.02925 -0.03488 -0.02217 133 4ZZ -0.09738 0.12705 -0.28106 0.05348 0.25429 134 4XY 0.27444 -0.19873 -0.16386 -0.08717 0.06588 135 4XZ -0.16640 0.11206 -0.19485 -0.05891 0.09790 136 4YZ 0.15360 -0.08851 -0.29409 -0.08364 0.05527 137 17 H 1S -0.03990 -0.01029 0.38505 -0.04767 -0.18776 138 2S -0.01013 0.01248 0.04938 -0.05443 -0.01503 139 18 H 1S 0.31295 -0.06351 -0.25209 -0.03128 0.12819 140 2S 0.07927 0.07989 -0.08663 0.07605 0.01760 141 19 O 1S 0.00550 -0.00816 0.00314 0.02033 0.01575 142 2S -0.23146 -0.33184 -0.12535 -0.13919 -0.13048 143 2PX -0.02418 -0.08184 0.09787 -0.11848 0.04668 144 2PY -0.04991 -0.03849 -0.07319 -0.09819 -0.11799 145 2PZ 0.01671 -0.01083 -0.01539 0.13602 -0.04527 146 3S 0.32693 1.10162 0.16948 -0.59990 0.03460 147 3PX -0.00376 0.45933 -0.07989 -0.11505 0.23691 148 3PY 0.07814 0.17797 0.05970 -0.03149 0.03131 149 3PZ -0.03385 -0.04626 -0.07421 -0.14764 -0.00034 150 4XX 0.09912 -0.04747 0.09348 0.18018 0.19000 151 4YY -0.07673 -0.12069 -0.02468 -0.04092 -0.01813 152 4ZZ -0.07083 0.02984 -0.08816 -0.13050 -0.15124 153 4XY -0.06346 0.01723 -0.07981 -0.13617 0.01714 154 4XZ 0.01979 0.05388 0.03828 -0.16328 0.15406 155 4YZ -0.03494 0.11044 -0.03169 -0.27236 -0.04384 156 20 O 1S 0.00552 0.00817 0.00315 -0.02041 0.01565 157 2S -0.23090 0.33265 -0.12524 0.13967 -0.12984 158 2PX -0.02409 0.08176 0.09785 0.11831 0.04719 159 2PY 0.04984 -0.03864 0.07318 -0.09866 0.11753 160 2PZ 0.01677 0.01074 -0.01533 -0.13584 -0.04586 161 3S 0.32496 -1.10344 0.16903 0.60000 0.03739 162 3PX -0.00448 -0.45923 -0.08003 0.11396 0.23746 163 3PY -0.07780 0.17841 -0.05963 -0.03146 -0.03146 164 3PZ -0.03380 0.04666 -0.07426 0.14761 0.00033 165 4XX 0.09918 0.04724 0.09354 -0.18103 0.18922 166 4YY -0.07655 0.12093 -0.02465 0.04103 -0.01795 167 4ZZ -0.07084 -0.02957 -0.08820 0.13111 -0.15067 168 4XY 0.06347 0.01700 0.07980 -0.13611 -0.01778 169 4XZ 0.01968 -0.05396 0.03826 0.16256 0.15484 170 4YZ 0.03516 0.11029 0.03182 -0.27259 0.04265 171 21 C 1S 0.01866 -0.00003 0.00406 0.00007 -0.03080 172 2S 0.03158 0.00003 -0.22079 0.00095 -0.43022 173 2PX -0.05181 0.00013 -0.08212 -0.00001 0.00020 174 2PY 0.00005 0.03415 0.00001 0.05470 0.00012 175 2PZ 0.01729 -0.00006 0.03871 -0.00001 0.00803 176 3S -0.51439 0.00090 0.03355 -0.00252 1.07747 177 3PX 0.07719 -0.00023 0.42130 -0.00143 0.65765 178 3PY -0.00009 -0.09439 -0.00003 0.02363 0.00006 179 3PZ 0.25702 -0.00063 0.06381 0.00100 -0.43050 180 4XX -0.00233 0.00005 0.11646 -0.00082 0.36765 181 4YY 0.11655 -0.00017 0.18318 -0.00053 0.27654 182 4ZZ -0.11508 0.00011 -0.30170 0.00135 -0.64639 183 4XY 0.00000 0.02016 0.00000 -0.21544 -0.00050 184 4XZ -0.14215 0.00033 -0.25578 0.00040 -0.20928 185 4YZ 0.00022 0.23804 0.00015 -0.44906 -0.00091 186 22 H 1S 0.22780 -0.00048 0.24611 -0.00005 0.05382 187 2S 0.11560 -0.00025 0.09598 0.00016 -0.06362 188 23 H 1S 0.04583 0.00006 0.11327 -0.00067 0.31254 189 2S -0.04621 0.00009 -0.02943 0.00004 -0.02105 151 152 153 154 155 V V V V V Eigenvalues -- 2.23785 2.26189 2.27825 2.27963 2.31628 1 1 C 1S 0.00647 -0.00847 -0.00426 0.02783 0.00784 2 2S 0.14710 -0.39004 0.04907 0.38717 0.16088 3 2PX -0.02352 -0.01841 0.03620 0.07389 0.01286 4 2PY 0.03848 -0.09393 0.00213 -0.07259 -0.00559 5 2PZ 0.03573 0.09673 -0.04379 -0.05681 0.06064 6 3S -1.50111 0.42928 0.06210 -2.98720 -1.41614 7 3PX -0.45524 -0.09578 0.02037 -0.60627 0.09648 8 3PY -0.53536 0.04479 -0.07018 -1.03370 -0.66561 9 3PZ 0.43721 -0.26789 0.04773 1.62245 0.77817 10 4XX -0.25722 -0.27239 0.05599 0.15018 0.08144 11 4YY -0.02041 0.19187 -0.01887 -0.07061 -0.03665 12 4ZZ 0.20399 0.09435 -0.04961 -0.11161 -0.12947 13 4XY -0.19431 0.04925 -0.06168 0.39455 0.33601 14 4XZ 0.20474 0.14879 -0.11367 0.06627 -0.35828 15 4YZ -0.02502 0.02057 0.03423 0.03785 0.18226 16 2 C 1S -0.00554 0.00533 0.00970 -0.03398 -0.00910 17 2S -0.41103 0.13889 -0.07410 -0.39097 -0.43263 18 2PX -0.01150 0.03073 -0.00411 0.00370 0.00152 19 2PY -0.10837 -0.00047 -0.03921 -0.01203 -0.07788 20 2PZ 0.01851 -0.06475 -0.00245 0.10896 0.08115 21 3S 1.17987 -0.46690 -0.09008 2.70781 1.25824 22 3PX 0.48250 0.32913 -0.09288 0.41666 -0.13449 23 3PY 0.98373 0.22506 0.01208 1.54157 0.74915 24 3PZ 0.20242 0.05046 -0.01246 0.05316 -0.20881 25 4XX 0.17411 0.21916 0.03545 0.36106 0.08235 26 4YY -0.23221 -0.31168 0.10508 -0.07210 -0.01474 27 4ZZ 0.10867 0.07250 -0.10130 -0.20786 0.01097 28 4XY 0.24430 0.18420 -0.12533 0.10218 -0.24270 29 4XZ 0.04081 0.04992 -0.06670 -0.00045 -0.11273 30 4YZ 0.18054 0.17608 -0.04745 0.05648 0.06953 31 3 C 1S 0.00555 0.00536 0.00957 0.03402 0.00912 32 2S 0.41117 0.13925 -0.07553 0.39061 0.43282 33 2PX 0.01149 0.03071 -0.00409 -0.00372 -0.00154 34 2PY -0.10837 0.00047 0.03922 -0.01186 -0.07793 35 2PZ -0.01851 -0.06482 -0.00200 -0.10894 -0.08127 36 3S -1.18025 -0.46907 -0.07961 -2.70811 -1.25951 37 3PX -0.48256 0.32894 -0.09132 -0.41750 0.13396 38 3PY 0.98376 -0.22396 -0.01793 1.54173 0.74973 39 3PZ -0.20234 0.05046 -0.01224 -0.05313 0.20872 40 4XX -0.17414 0.21902 0.03687 -0.36111 -0.08127 41 4YY 0.23221 -0.31168 0.10487 0.07277 0.01466 42 4ZZ -0.10866 0.07261 -0.10217 0.20741 -0.01196 43 4XY 0.24419 -0.18407 0.12492 0.10275 -0.24191 44 4XZ -0.04081 0.04996 -0.06667 0.00015 0.11198 45 4YZ 0.18053 -0.17606 0.04728 0.05681 0.06923 46 4 C 1S -0.00647 -0.00849 -0.00415 -0.02785 -0.00788 47 2S -0.14709 -0.39024 0.05064 -0.38674 -0.16137 48 2PX 0.02351 -0.01847 0.03651 -0.07370 -0.01267 49 2PY 0.03848 0.09388 -0.00181 -0.07267 -0.00521 50 2PZ -0.03573 0.09675 -0.04406 0.05656 -0.06060 51 3S 1.50127 0.43118 0.05046 2.98727 1.41723 52 3PX 0.45528 -0.09541 0.01796 0.60654 -0.09597 53 3PY -0.53520 -0.04536 0.07417 -1.03316 -0.66574 54 3PZ -0.43731 -0.26894 0.05417 -1.62225 -0.77865 55 4XX 0.25720 -0.27249 0.05661 -0.14991 -0.08163 56 4YY 0.02036 0.19191 -0.01912 0.07048 0.03730 57 4ZZ -0.20393 0.09443 -0.05008 0.11142 0.12884 58 4XY -0.19428 -0.04905 0.06012 0.39481 0.33645 59 4XZ -0.20476 0.14877 -0.11337 -0.06682 0.35734 60 4YZ -0.02499 -0.02050 -0.03435 0.03772 0.18226 61 5 H 1S 0.02369 -0.00360 -0.00483 -0.13782 -0.13554 62 2S -0.16843 0.03383 -0.04910 -0.46591 -0.18522 63 6 H 1S -0.02375 -0.00351 -0.00539 0.13778 0.13550 64 2S 0.16844 0.03411 -0.05094 0.46571 0.18531 65 7 C 1S -0.01493 0.00356 0.01774 0.01604 0.00402 66 2S -0.27141 0.32005 0.13307 0.31326 -0.15409 67 2PX 0.02213 -0.03464 0.07146 -0.03319 0.05165 68 2PY 0.03734 0.14691 0.10720 -0.01058 -0.00859 69 2PZ -0.05497 0.06936 -0.01747 0.03500 -0.07481 70 3S 0.87027 -0.06891 -0.33436 -1.37911 0.27139 71 3PX -0.17260 0.29390 0.21233 0.07835 -0.39904 72 3PY 0.17984 -0.40689 -0.11496 -0.43343 0.34134 73 3PZ 0.28372 -0.23859 -0.05147 -0.47104 0.22023 74 4XX 0.07181 0.00542 -0.28099 -0.07915 0.09103 75 4YY 0.03117 -0.19686 -0.10321 -0.01292 -0.01273 76 4ZZ -0.09163 0.16724 0.42942 0.05262 -0.04919 77 4XY 0.17029 -0.08308 -0.13904 -0.15410 0.14726 78 4XZ -0.19332 0.05485 0.02409 -0.02641 -0.22284 79 4YZ 0.09580 0.03704 -0.00800 -0.13045 0.07111 80 8 H 1S -0.04527 -0.13393 -0.09977 0.01101 0.03297 81 2S 0.06048 -0.12927 0.02322 -0.07234 0.17651 82 9 C 1S 0.01493 0.00353 0.01781 -0.01597 -0.00403 83 2S 0.27133 0.31973 0.13437 -0.31294 0.15418 84 2PX -0.02215 -0.03459 0.07130 0.03351 -0.05161 85 2PY 0.03735 -0.14694 -0.10714 -0.01093 -0.00856 86 2PZ 0.05498 0.06929 -0.01734 -0.03512 0.07482 87 3S -0.87004 -0.06734 -0.34000 1.37789 -0.27133 88 3PX 0.17256 0.29373 0.21265 -0.07765 0.39884 89 3PY 0.17989 0.40641 0.11670 -0.43327 0.34133 90 3PZ -0.28359 -0.23797 -0.05339 0.47095 -0.22018 91 4XX -0.07175 0.00545 -0.28130 0.07803 -0.09088 92 4YY -0.03121 -0.19685 -0.10329 0.01264 0.01274 93 4ZZ 0.09161 0.16719 0.42964 -0.05102 0.04895 94 4XY 0.17024 0.08296 0.13976 -0.15358 0.14711 95 4XZ 0.19334 0.05480 0.02403 0.02649 0.22285 96 4YZ 0.09578 -0.03718 0.00850 -0.13037 0.07108 97 10 H 1S 0.04527 -0.13395 -0.09972 -0.01132 -0.03291 98 2S -0.06047 -0.12913 0.02294 0.07250 -0.17652 99 11 H 1S -0.20468 0.25657 -0.03101 -0.10140 -0.07089 100 2S -0.22805 0.13054 0.01013 -0.32826 -0.13299 101 12 H 1S 0.20470 0.25658 -0.03134 0.10108 0.07103 102 2S 0.22807 0.13075 0.00889 0.32820 0.13278 103 13 C 1S -0.02874 0.01043 -0.00115 -0.03967 0.00487 104 2S -0.20237 0.03188 -0.03552 -0.26149 -0.17679 105 2PX -0.04026 0.03759 -0.00627 -0.06893 -0.02007 106 2PY 0.01780 -0.02677 0.00384 -0.02152 0.08013 107 2PZ 0.05583 0.02812 -0.00787 0.06287 0.00308 108 3S 1.56458 -0.13153 0.09091 2.23741 0.71289 109 3PX 0.03484 0.09360 -0.07211 -0.37548 -0.17360 110 3PY -0.42489 0.03958 0.02378 -0.42894 0.10866 111 3PZ 0.23633 -0.12540 0.01036 0.53006 -0.13396 112 4XX -0.11330 0.39895 -0.11330 -0.26746 0.01995 113 4YY 0.04735 0.01879 -0.00772 0.08577 -0.17170 114 4ZZ 0.08157 -0.38816 0.13315 0.18360 0.23210 115 4XY 0.19817 0.12565 -0.07658 0.24094 -0.15648 116 4XZ 0.18556 0.08543 -0.06150 -0.08962 0.19388 117 4YZ 0.20773 0.03084 -0.02863 0.28739 -0.10479 118 14 H 1S -0.06413 0.21032 -0.07479 -0.05470 -0.27872 119 2S -0.03952 -0.12933 -0.01714 -0.00634 -0.07747 120 15 H 1S -0.21142 -0.23760 0.09565 -0.07609 -0.00347 121 2S -0.02523 0.05147 0.00424 -0.05060 -0.07158 122 16 C 1S 0.02873 0.01046 -0.00130 0.03965 -0.00490 123 2S 0.20234 0.03212 -0.03643 0.26133 0.17704 124 2PX 0.04026 0.03764 -0.00654 0.06887 0.02005 125 2PY 0.01781 0.02676 -0.00373 -0.02155 0.08030 126 2PZ -0.05582 0.02809 -0.00762 -0.06291 -0.00304 127 3S -1.56445 -0.13324 0.09921 -2.23684 -0.71250 128 3PX -0.03485 0.09392 -0.07357 0.37515 0.17316 129 3PY -0.42488 -0.03980 -0.02222 -0.42892 0.10855 130 3PZ -0.23633 -0.12581 0.01239 -0.52993 0.13391 131 4XX 0.11335 0.39914 -0.11441 0.26668 -0.01940 132 4YY -0.04734 0.01873 -0.00734 -0.08579 0.17116 133 4ZZ -0.08163 -0.38830 0.13387 -0.18279 -0.23222 134 4XY 0.19819 -0.12547 0.07560 0.24136 -0.15648 135 4XZ -0.18563 0.08550 -0.06191 0.08926 -0.19397 136 4YZ 0.20769 -0.03063 0.02744 0.28753 -0.10443 137 17 H 1S 0.06418 0.21039 -0.07495 0.05428 0.27855 138 2S 0.03950 -0.12931 -0.01715 0.00634 0.07741 139 18 H 1S 0.21138 -0.23754 0.09541 0.07662 0.00338 140 2S 0.02524 0.05153 0.00405 0.05058 0.07184 141 19 O 1S 0.01239 0.00446 -0.00622 -0.00404 0.01623 142 2S -0.03730 -0.00520 -0.18309 -0.11908 -0.13104 143 2PX -0.06423 0.03367 0.06776 -0.03166 -0.09279 144 2PY -0.05314 -0.03855 -0.05787 0.02373 -0.06828 145 2PZ 0.02211 -0.04166 -0.02271 -0.01172 0.02142 146 3S -0.28090 -0.04645 0.43638 0.47542 -0.11617 147 3PX -0.01129 0.09514 0.00084 0.18752 0.12802 148 3PY 0.01960 0.01265 0.15675 0.03126 0.01869 149 3PZ 0.11916 0.05790 -0.08965 -0.06462 0.08301 150 4XX -0.02301 -0.11784 -0.39509 0.04630 0.02105 151 4YY 0.06196 -0.00244 -0.03019 -0.08236 0.00983 152 4ZZ -0.02279 0.12568 0.36602 0.01442 -0.00342 153 4XY 0.08469 0.00364 -0.07808 -0.07100 0.08450 154 4XZ -0.15848 -0.00873 -0.30390 0.16262 -0.12814 155 4YZ 0.12163 0.04253 0.14731 -0.05240 0.12212 156 20 O 1S -0.01239 0.00446 -0.00624 0.00401 -0.01623 157 2S 0.03740 -0.00511 -0.18354 0.11836 0.13114 158 2PX 0.06422 0.03367 0.06765 0.03192 0.09277 159 2PY -0.05315 0.03857 0.05775 0.02393 -0.06828 160 2PZ -0.02210 -0.04163 -0.02275 0.01165 -0.02140 161 3S 0.28067 -0.04694 0.43831 -0.47364 0.11591 162 3PX 0.01124 0.09497 0.00159 -0.18761 -0.12801 163 3PY 0.01965 -0.01261 -0.15685 0.03061 0.01878 164 3PZ -0.11912 0.05796 -0.08996 0.06424 -0.08302 165 4XX 0.02303 -0.11788 -0.39486 -0.04783 -0.02079 166 4YY -0.06196 -0.00236 -0.03051 0.08226 -0.00987 167 4ZZ 0.02279 0.12567 0.36602 -0.01300 0.00320 168 4XY 0.08465 -0.00368 0.07844 -0.07066 0.08443 169 4XZ 0.15852 -0.00888 -0.30322 -0.16388 0.12833 170 4YZ 0.12164 -0.04256 -0.14713 -0.05298 0.12233 171 21 C 1S 0.00000 -0.02077 0.00186 0.00001 0.00000 172 2S 0.00004 -0.16574 -0.25847 -0.00046 0.00007 173 2PX 0.00001 0.04640 -0.09842 -0.00021 0.00003 174 2PY 0.01196 0.00000 -0.00001 0.00289 0.00332 175 2PZ -0.00001 0.00931 0.03889 0.00008 -0.00002 176 3S -0.00001 0.59086 0.04608 -0.00013 0.00001 177 3PX -0.00005 0.13823 0.11315 0.00016 0.00003 178 3PY -0.02062 0.00001 0.00004 -0.01963 -0.07510 179 3PZ 0.00001 -0.51395 -0.29843 -0.00048 0.00013 180 4XX 0.00000 0.09888 -0.16243 -0.00036 0.00011 181 4YY -0.00006 0.13442 0.16156 0.00029 -0.00004 182 4ZZ 0.00006 -0.25362 0.02325 0.00012 -0.00007 183 4XY 0.06880 -0.00001 0.00008 -0.02984 0.01251 184 4XZ 0.00007 -0.12332 -0.41547 -0.00081 0.00017 185 4YZ 0.30612 -0.00003 0.00043 -0.18070 0.26792 186 22 H 1S -0.00005 -0.03544 0.21425 0.00044 -0.00008 187 2S 0.00000 -0.19371 -0.14039 -0.00024 0.00009 188 23 H 1S -0.00001 0.17704 -0.00042 -0.00005 0.00005 189 2S -0.00001 0.09343 0.15849 0.00031 -0.00009 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44861 2.45989 1 1 C 1S -0.01388 -0.00046 0.02120 0.02173 0.01322 2 2S -0.19114 -0.19491 0.13235 0.14301 0.00299 3 2PX 0.07007 -0.00137 0.01412 0.00983 -0.00458 4 2PY -0.14391 0.04807 -0.14070 -0.00515 -0.02416 5 2PZ 0.01727 0.09987 -0.10349 -0.01290 0.03379 6 3S 0.38290 0.42338 -0.31398 -0.75898 -0.57058 7 3PX 0.16621 -0.00425 -0.11285 -0.10190 -0.02944 8 3PY 0.07975 -0.10502 -0.32842 0.11468 0.19343 9 3PZ -0.14892 -0.45764 0.21089 0.39488 0.18526 10 4XX -0.03214 -0.06880 0.25879 0.15994 0.10660 11 4YY 0.23292 -0.08415 -0.17463 0.11139 0.09013 12 4ZZ -0.25329 0.11746 -0.06496 -0.27130 -0.18646 13 4XY -0.19102 0.00259 -0.39758 -0.04987 -0.07070 14 4XZ -0.35875 0.21534 -0.13250 0.15075 0.12156 15 4YZ 0.01993 0.24320 -0.27186 0.06913 0.05071 16 2 C 1S 0.00691 0.00116 0.04137 -0.04632 -0.04079 17 2S 0.04063 0.08541 0.23431 -0.11330 -0.13569 18 2PX -0.00232 0.03656 -0.17540 0.06173 0.05381 19 2PY 0.02377 -0.01554 0.00072 0.06382 0.04926 20 2PZ -0.04325 -0.06769 0.20424 -0.03154 -0.03701 21 3S -0.34750 -0.97695 -1.35289 1.44862 1.20261 22 3PX -0.18373 -0.13993 -0.40488 0.23089 0.07850 23 3PY -0.20340 -0.25282 -0.54524 0.40128 0.31060 24 3PZ -0.07989 0.16983 0.13631 0.04462 0.04117 25 4XX 0.38329 0.01985 0.23000 -0.20329 -0.10567 26 4YY -0.00963 -0.27807 0.03615 0.38121 0.18546 27 4ZZ -0.37495 0.17807 -0.21987 -0.20006 -0.10042 28 4XY -0.31052 -0.12087 -0.19708 0.27591 0.14376 29 4XZ -0.27637 0.12371 0.06750 -0.25992 -0.20468 30 4YZ 0.11980 0.24563 0.02864 0.03960 0.02794 31 3 C 1S 0.00690 -0.00115 -0.04136 -0.04635 -0.04081 32 2S 0.03959 -0.08539 -0.23426 -0.11386 -0.13598 33 2PX -0.00236 -0.03654 0.17538 0.06181 0.05384 34 2PY -0.02358 -0.01555 0.00076 -0.06370 -0.04919 35 2PZ -0.04299 0.06768 -0.20423 -0.03158 -0.03703 36 3S -0.34441 0.97680 1.35261 1.45031 1.20337 37 3PX -0.18421 0.13999 0.40493 0.23115 0.07859 38 3PY 0.20154 -0.25266 -0.54509 -0.40225 -0.31100 39 3PZ -0.08036 -0.16987 -0.13635 0.04447 0.04119 40 4XX 0.38346 -0.01990 -0.22984 -0.20332 -0.10567 41 4YY -0.00953 0.27803 -0.03629 0.38119 0.18544 42 4ZZ -0.37499 -0.17798 0.21984 -0.19994 -0.10035 43 4XY 0.31128 -0.12093 -0.19702 -0.27607 -0.14381 44 4XZ -0.27663 -0.12370 -0.06755 -0.26004 -0.20472 45 4YZ -0.11998 0.24570 0.02857 -0.03960 -0.02796 46 4 C 1S -0.01386 0.00046 -0.02120 0.02172 0.01321 47 2S -0.19065 0.19490 -0.13240 0.14275 0.00284 48 2PX 0.07009 0.00135 -0.01409 0.00981 -0.00460 49 2PY 0.14397 0.04808 -0.14070 0.00510 0.02415 50 2PZ 0.01740 -0.09987 0.10350 -0.01278 0.03386 51 3S 0.37902 -0.42328 0.31414 -0.75914 -0.57056 52 3PX 0.16643 0.00428 0.11293 -0.10201 -0.02944 53 3PY -0.07793 -0.10507 -0.32838 -0.11479 -0.19361 54 3PZ -0.14674 0.45755 -0.21098 0.39495 0.18522 55 4XX -0.03191 0.06877 -0.25872 0.15982 0.10654 56 4YY 0.23285 0.08408 0.17460 0.11147 0.09016 57 4ZZ -0.25366 -0.11736 0.06490 -0.27123 -0.18642 58 4XY 0.19019 0.00259 -0.39764 0.04986 0.07071 59 4XZ -0.35972 -0.21535 0.13242 0.15071 0.12158 60 4YZ -0.02034 0.24318 -0.27180 -0.06908 -0.05067 61 5 H 1S -0.00727 0.15588 -0.08270 0.16565 0.16410 62 2S 0.03394 -0.02835 -0.13019 -0.09794 -0.01904 63 6 H 1S -0.00766 -0.15589 0.08266 0.16560 0.16410 64 2S 0.03342 0.02837 0.13021 -0.09792 -0.01900 65 7 C 1S 0.00091 0.00843 -0.00473 0.00022 0.01217 66 2S 0.03954 0.36730 0.19123 -0.20343 0.12929 67 2PX 0.01661 -0.01830 -0.02789 -0.02973 -0.03584 68 2PY -0.00412 -0.02381 -0.00946 -0.04388 0.06323 69 2PZ -0.00457 0.07999 0.06929 -0.02474 0.00166 70 3S -0.05937 -1.19229 -0.22174 0.17282 -0.29105 71 3PX -0.05213 0.19467 0.02666 0.07217 0.08996 72 3PY 0.00508 -0.59570 -0.14948 0.01960 -0.03966 73 3PZ -0.04725 -0.35990 -0.08307 0.10422 -0.26554 74 4XX 0.03392 -0.12219 -0.08444 -0.14935 0.21452 75 4YY 0.02147 -0.01838 0.00076 0.06692 -0.04096 76 4ZZ -0.07683 0.06566 0.03474 0.15154 -0.17597 77 4XY 0.03635 -0.06421 -0.01420 -0.02644 0.02747 78 4XZ 0.00144 0.09716 0.02493 -0.08345 0.13323 79 4YZ 0.02107 0.01507 0.01858 -0.00582 0.03219 80 8 H 1S 0.00803 -0.04332 -0.02864 -0.08296 0.05797 81 2S -0.01589 -0.13931 -0.05031 0.05011 -0.09736 82 9 C 1S 0.00092 -0.00843 0.00473 0.00023 0.01217 83 2S 0.03908 -0.36734 -0.19122 -0.20323 0.12953 84 2PX 0.01674 0.01829 0.02790 -0.02981 -0.03590 85 2PY 0.00414 -0.02381 -0.00946 0.04388 -0.06324 86 2PZ -0.00476 -0.08000 -0.06929 -0.02468 0.00171 87 3S -0.05861 1.19237 0.22176 0.17205 -0.29163 88 3PX -0.05308 -0.19462 -0.02665 0.07252 0.08999 89 3PY -0.00588 -0.59569 -0.14947 -0.01933 0.03989 90 3PZ -0.04676 0.35977 0.08305 0.10359 -0.26591 91 4XX 0.03416 0.12223 0.08446 -0.14943 0.21453 92 4YY 0.02146 0.01838 -0.00078 0.06696 -0.04093 93 4ZZ -0.07695 -0.06568 -0.03475 0.15153 -0.17607 94 4XY -0.03677 -0.06418 -0.01419 0.02650 -0.02739 95 4XZ 0.00086 -0.09713 -0.02491 -0.08347 0.13325 96 4YZ -0.02124 0.01509 0.01860 0.00585 -0.03210 97 10 H 1S 0.00809 0.04332 0.02865 -0.08304 0.05799 98 2S -0.01551 0.13924 0.05029 0.04995 -0.09747 99 11 H 1S 0.03976 -0.18854 -0.01143 -0.30301 -0.18039 100 2S -0.08630 0.06080 0.08225 0.13075 0.07498 101 12 H 1S 0.03960 0.18851 0.01150 -0.30301 -0.18039 102 2S -0.08664 -0.06082 -0.08228 0.13053 0.07489 103 13 C 1S -0.00990 0.04396 0.06536 0.02768 0.01966 104 2S 0.11088 0.18043 0.40584 0.12478 0.14316 105 2PX -0.00159 0.00909 0.05073 0.04282 0.03777 106 2PY -0.06547 0.06959 0.10562 -0.02620 -0.04189 107 2PZ 0.01189 -0.04647 -0.02774 -0.07776 -0.05030 108 3S 0.08792 -1.42335 -2.42143 -0.74850 -0.59049 109 3PX -0.12433 0.47691 0.45730 0.37609 0.28622 110 3PY 0.04156 0.52459 0.55141 -0.08846 -0.04070 111 3PZ -0.02783 -0.39705 -0.84782 -0.25925 -0.22582 112 4XX 0.18743 0.02669 -0.01774 0.04483 0.05086 113 4YY -0.19266 -0.18654 -0.25466 0.11332 0.04788 114 4ZZ -0.04010 0.19247 0.30049 -0.14124 -0.10792 115 4XY 0.00199 -0.41658 0.17621 0.07135 0.07433 116 4XZ -0.02216 0.23399 0.40877 0.33661 0.26523 117 4YZ -0.13174 0.15113 -0.11113 -0.03597 -0.03382 118 14 H 1S -0.05948 -0.05060 -0.15295 0.04301 0.02696 119 2S -0.01983 -0.04193 -0.03881 0.00949 0.00221 120 15 H 1S -0.03993 0.10061 0.04591 -0.08652 -0.07774 121 2S 0.09425 -0.14570 0.05677 -0.04103 -0.01092 122 16 C 1S -0.00988 -0.04396 -0.06537 0.02762 0.01965 123 2S 0.11047 -0.18040 -0.40583 0.12435 0.14300 124 2PX -0.00163 -0.00912 -0.05075 0.04278 0.03774 125 2PY 0.06524 0.06958 0.10562 0.02623 0.04189 126 2PZ 0.01191 0.04648 0.02776 -0.07773 -0.05028 127 3S 0.08937 1.42337 2.42154 -0.74605 -0.58963 128 3PX -0.12474 -0.47696 -0.45745 0.37544 0.28611 129 3PY -0.04192 0.52450 0.55127 0.08921 0.04099 130 3PZ -0.02837 0.39713 0.84791 -0.25884 -0.22559 131 4XX 0.18750 -0.02664 0.01772 0.04474 0.05094 132 4YY -0.19317 0.18643 0.25467 0.11340 0.04786 133 4ZZ -0.03945 -0.19242 -0.30049 -0.14121 -0.10795 134 4XY -0.00160 -0.41661 0.17621 -0.07139 -0.07439 135 4XZ -0.02162 -0.23405 -0.40880 0.33649 0.26520 136 4YZ 0.13201 0.15111 -0.11112 0.03626 0.03393 137 17 H 1S -0.06022 0.05060 0.15293 0.04279 0.02694 138 2S -0.02006 0.04195 0.03882 0.00954 0.00222 139 18 H 1S -0.03995 -0.10060 -0.04590 -0.08652 -0.07783 140 2S 0.09411 0.14567 -0.05676 -0.04100 -0.01093 141 19 O 1S -0.00189 -0.00997 -0.00039 -0.00028 -0.00140 142 2S 0.00652 0.05961 0.09273 -0.04566 -0.07384 143 2PX 0.00142 0.06186 0.03363 0.03636 -0.04354 144 2PY -0.00523 0.02892 0.01157 -0.01817 0.00049 145 2PZ 0.00466 -0.01782 -0.01646 0.01279 -0.04427 146 3S 0.01033 0.20618 -0.11754 0.07771 0.24118 147 3PX 0.01062 -0.02373 -0.06050 -0.19566 0.30201 148 3PY 0.00904 0.02845 -0.04087 0.07128 0.04080 149 3PZ -0.01473 -0.07309 0.01737 -0.08149 0.13223 150 4XX 0.08093 0.01592 -0.01836 -0.08854 0.09026 151 4YY -0.00842 -0.03689 -0.02051 -0.00541 0.05419 152 4ZZ -0.08894 -0.00540 0.04703 0.09332 -0.14427 153 4XY 0.02145 -0.07591 -0.02413 -0.19270 0.25659 154 4XZ 0.04393 0.15706 0.10819 -0.00688 -0.00246 155 4YZ -0.06621 -0.12429 -0.02261 -0.22338 0.34950 156 20 O 1S -0.00185 0.00997 0.00039 -0.00028 -0.00141 157 2S 0.00617 -0.05963 -0.09274 -0.04567 -0.07379 158 2PX 0.00119 -0.06186 -0.03363 0.03638 -0.04352 159 2PY 0.00542 0.02892 0.01156 0.01814 -0.00051 160 2PZ 0.00470 0.01781 0.01646 0.01279 -0.04429 161 3S 0.01007 -0.20610 0.11755 0.07809 0.24125 162 3PX 0.01094 0.02373 0.06052 -0.19558 0.30204 163 3PY -0.00913 0.02840 -0.04086 -0.07127 -0.04077 164 3PZ -0.01447 0.07311 -0.01736 -0.08155 0.13224 165 4XX 0.08093 -0.01591 0.01837 -0.08857 0.09031 166 4YY -0.00839 0.03692 0.02052 -0.00549 0.05423 167 4ZZ -0.08891 0.00534 -0.04704 0.09340 -0.14438 168 4XY -0.02173 -0.07591 -0.02412 0.19272 -0.25656 169 4XZ 0.04357 -0.15708 -0.10820 -0.00678 -0.00237 170 4YZ 0.06586 -0.12431 -0.02262 0.22335 -0.34949 171 21 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00767 172 2S 0.01198 0.00000 0.00000 -0.07477 -0.05410 173 2PX 0.00224 0.00000 0.00000 -0.07595 0.00543 174 2PY 0.00000 -0.00346 -0.03747 0.00001 0.00001 175 2PZ -0.00924 0.00001 0.00000 0.01255 0.00980 176 3S -0.01694 -0.00003 0.00000 -0.27365 0.26631 177 3PX 0.04738 -0.00001 -0.00001 0.04691 -0.01685 178 3PY 0.00009 0.00974 -0.00781 0.00000 0.00002 179 3PZ 0.09369 -0.00003 -0.00001 0.08557 -0.16241 180 4XX 0.06684 -0.00001 -0.00001 0.29370 -0.46643 181 4YY -0.00057 0.00002 0.00000 -0.02654 0.07568 182 4ZZ -0.05741 -0.00001 0.00000 -0.24224 0.40577 183 4XY -0.00004 -0.08091 -0.05165 -0.00002 0.00004 184 4XZ 0.08197 -0.00002 -0.00001 0.31876 -0.50186 185 4YZ -0.00040 -0.23663 -0.05641 0.00002 0.00001 186 22 H 1S -0.02864 0.00001 0.00000 -0.16028 0.26486 187 2S 0.06639 -0.00001 -0.00001 0.15925 -0.19513 188 23 H 1S 0.02414 0.00000 0.00000 0.21039 -0.31986 189 2S -0.04653 0.00002 0.00001 -0.07608 0.17230 161 162 163 164 165 V V V V V Eigenvalues -- 2.46406 2.48232 2.51088 2.55039 2.59077 1 1 C 1S 0.00592 0.01127 -0.03357 0.00078 0.00613 2 2S 0.26030 0.07242 -0.50546 -0.00702 -0.26915 3 2PX 0.02308 -0.02238 -0.01188 -0.00401 0.01091 4 2PY -0.00802 -0.03007 0.09935 -0.01654 0.04627 5 2PZ -0.08629 -0.00347 0.19661 -0.02252 0.13511 6 3S -0.18428 -0.25016 -0.15568 0.34832 -0.00061 7 3PX 0.04582 0.14525 -0.34447 0.04151 -0.09640 8 3PY 0.07716 0.15916 0.42988 -0.09077 0.02890 9 3PZ 0.23404 0.03389 0.35103 -0.25931 0.00331 10 4XX 0.09196 0.09089 -0.25615 0.02145 0.06744 11 4YY 0.00075 -0.04001 0.15250 -0.02366 0.00976 12 4ZZ -0.15091 -0.04489 0.15476 0.01757 0.00470 13 4XY 0.06421 -0.00813 -0.02022 0.01089 0.00515 14 4XZ -0.02378 0.05541 -0.14269 0.05770 0.03973 15 4YZ 0.08442 -0.01281 -0.04078 -0.05355 -0.09438 16 2 C 1S 0.02521 -0.01466 -0.05078 0.00063 -0.01786 17 2S 0.37477 -0.05307 -1.35985 0.30862 -0.07739 18 2PX -0.05371 -0.00867 0.04884 0.04027 0.01668 19 2PY 0.08967 0.03654 -0.26533 0.08172 0.01843 20 2PZ -0.00636 0.03264 -0.05699 -0.01844 0.04301 21 3S -0.92644 0.29009 3.36060 -0.33321 0.42562 22 3PX -0.05914 -0.22962 0.14463 0.10544 0.00025 23 3PY -0.57353 -0.21096 1.97262 -0.27992 0.26050 24 3PZ 0.38464 0.01451 0.07920 -0.27483 -0.01274 25 4XX 0.05132 0.00696 0.02776 -0.05671 -0.01805 26 4YY -0.01550 -0.01969 0.02891 0.02553 -0.16645 27 4ZZ -0.06293 0.00065 0.22475 -0.06594 0.19178 28 4XY -0.15029 -0.02471 -0.04523 0.11439 -0.04493 29 4XZ 0.03776 0.03450 -0.07096 -0.01858 -0.11938 30 4YZ -0.02557 0.00005 -0.02006 -0.01540 0.05943 31 3 C 1S -0.02519 0.01467 0.05078 -0.00063 -0.01786 32 2S -0.37473 0.05301 1.35988 -0.30863 -0.07752 33 2PX 0.05367 0.00869 -0.04875 -0.04029 0.01668 34 2PY 0.08971 0.03656 -0.26534 0.08172 -0.01839 35 2PZ 0.00636 -0.03264 0.05692 0.01844 0.04299 36 3S 0.92584 -0.29006 -3.36051 0.33315 0.42574 37 3PX 0.05908 0.22960 -0.14468 -0.10539 0.00029 38 3PY -0.57334 -0.21095 1.97258 -0.27995 -0.26071 39 3PZ -0.38470 -0.01446 -0.07911 0.27472 -0.01277 40 4XX -0.05116 -0.00697 -0.02790 0.05667 -0.01805 41 4YY 0.01530 0.01974 -0.02868 -0.02549 -0.16643 42 4ZZ 0.06299 -0.00066 -0.22484 0.06594 0.19180 43 4XY -0.15019 -0.02467 -0.04539 0.11438 0.04497 44 4XZ -0.03765 -0.03449 0.07086 0.01862 -0.11935 45 4YZ -0.02557 0.00008 -0.01998 -0.01538 -0.05948 46 4 C 1S -0.00593 -0.01127 0.03357 -0.00078 0.00612 47 2S -0.26037 -0.07241 0.50549 0.00703 -0.26928 48 2PX -0.02308 0.02238 0.01188 0.00402 0.01092 49 2PY -0.00803 -0.03006 0.09941 -0.01654 -0.04628 50 2PZ 0.08629 0.00346 -0.19664 0.02250 0.13513 51 3S 0.18460 0.25009 0.15564 -0.34824 -0.00033 52 3PX -0.04578 -0.14527 0.34437 -0.04149 -0.09645 53 3PY 0.07723 0.15912 0.42992 -0.09075 -0.02897 54 3PZ -0.23420 -0.03386 -0.35101 0.25929 0.00321 55 4XX -0.09204 -0.09087 0.25615 -0.02146 0.06740 56 4YY -0.00079 0.04000 -0.15244 0.02367 0.00974 57 4ZZ 0.15103 0.04488 -0.15480 -0.01755 0.00477 58 4XY 0.06417 -0.00813 -0.02014 0.01089 -0.00512 59 4XZ 0.02370 -0.05541 0.14276 -0.05769 0.03970 60 4YZ 0.08442 -0.01284 -0.04082 -0.05357 0.09441 61 5 H 1S 0.04749 0.08432 -0.14945 -0.00691 -0.03566 62 2S -0.05825 0.05786 -0.00382 0.04983 -0.00684 63 6 H 1S -0.04756 -0.08430 0.14952 0.00690 -0.03569 64 2S 0.05829 -0.05786 0.00382 -0.04984 -0.00683 65 7 C 1S -0.00211 -0.01725 0.04820 0.00496 0.03522 66 2S -0.31559 0.27776 0.86470 -0.23733 0.02483 67 2PX 0.08218 -0.05409 -0.10798 -0.02431 0.21287 68 2PY -0.04989 0.15668 -0.11605 -0.15368 0.14404 69 2PZ -0.07613 0.03817 0.18667 0.02765 -0.07888 70 3S 0.49804 0.67329 -3.60486 -0.15522 -0.72486 71 3PX 0.00168 -0.79723 0.36912 0.77050 0.38388 72 3PY -0.06816 0.67756 -1.45894 -0.33662 -0.20831 73 3PZ 0.48473 0.09193 -1.56820 -0.42289 -0.54782 74 4XX 0.04140 0.38384 -0.05020 0.24751 -0.08914 75 4YY -0.08106 0.23531 -0.13762 -0.23378 0.08979 76 4ZZ 0.10148 -0.66162 0.03983 0.00362 0.04283 77 4XY 0.24095 -0.17474 -0.00360 0.43037 0.05000 78 4XZ 0.05383 0.05149 -0.13009 0.07101 0.38287 79 4YZ 0.27267 0.03690 0.05438 0.38535 -0.02212 80 8 H 1S -0.06757 0.22014 -0.12517 -0.21407 0.04135 81 2S 0.04540 0.13788 -0.45805 -0.20327 -0.21075 82 9 C 1S 0.00211 0.01725 -0.04821 -0.00495 0.03523 83 2S 0.31568 -0.27769 -0.86481 0.23729 0.02501 84 2PX -0.08219 0.05405 0.10801 0.02433 0.21281 85 2PY -0.04990 0.15667 -0.11603 -0.15366 -0.14396 86 2PZ 0.07614 -0.03813 -0.18670 -0.02769 -0.07883 87 3S -0.49812 -0.67323 3.60503 0.15518 -0.72552 88 3PX -0.00175 0.79731 -0.36902 -0.77057 0.38402 89 3PY -0.06812 0.67766 -1.45910 -0.33669 0.20875 90 3PZ -0.48477 -0.09190 1.56802 0.42287 -0.54813 91 4XX -0.04134 -0.38382 0.05024 -0.24752 -0.08913 92 4YY 0.08094 -0.23534 0.13762 0.23372 0.08967 93 4ZZ -0.10149 0.66161 -0.03985 -0.00353 0.04289 94 4XY 0.24096 -0.17474 -0.00361 0.43039 -0.05006 95 4XZ -0.05381 -0.05151 0.13022 -0.07095 0.38283 96 4YZ 0.27271 0.03672 0.05445 0.38541 0.02215 97 10 H 1S 0.06762 -0.22021 0.12521 0.21411 0.04131 98 2S -0.04541 -0.13788 0.45798 0.20325 -0.21089 99 11 H 1S -0.03253 0.07608 -0.08009 0.04842 0.08552 100 2S 0.14737 0.08463 -0.41568 0.09958 0.05676 101 12 H 1S 0.03267 -0.07610 0.07993 -0.04843 0.08549 102 2S -0.14741 -0.08465 0.41577 -0.09955 0.05669 103 13 C 1S 0.03942 0.01905 -0.05938 -0.02279 0.01116 104 2S 0.22537 0.12035 -0.62869 -0.30955 0.06245 105 2PX 0.03933 -0.02030 -0.08236 0.08459 0.02797 106 2PY 0.04875 0.02432 0.01856 -0.03704 -0.04630 107 2PZ -0.01623 -0.00561 0.04556 0.00685 -0.02314 108 3S -1.61737 -0.64758 3.58760 0.85220 -0.27498 109 3PX 0.67876 0.25529 -0.36135 -0.79630 0.14053 110 3PY 0.41754 0.33010 -0.95387 -0.26350 0.01710 111 3PZ -0.00557 -0.00441 0.90865 -0.27132 -0.08396 112 4XX 0.49433 0.11700 0.24213 -0.31479 -0.01618 113 4YY -0.14919 -0.08597 0.00053 0.11120 -0.01318 114 4ZZ -0.33131 -0.01927 -0.14421 0.26079 0.04191 115 4XY 0.18554 -0.02837 0.21207 -0.05980 0.06265 116 4XZ 0.11230 0.01627 0.02128 -0.13496 0.05707 117 4YZ 0.37736 0.05260 -0.18153 -0.13086 -0.01919 118 14 H 1S 0.45614 0.09730 -0.08269 -0.31381 0.00656 119 2S -0.06299 -0.04385 0.06268 -0.05507 -0.01006 120 15 H 1S -0.33632 -0.05019 -0.39300 0.27359 -0.02144 121 2S 0.01504 -0.07696 -0.07880 0.18950 -0.00031 122 16 C 1S -0.03943 -0.01905 0.05939 0.02279 0.01115 123 2S -0.22543 -0.12033 0.62876 0.30951 0.06237 124 2PX -0.03935 0.02029 0.08236 -0.08457 0.02796 125 2PY 0.04874 0.02432 0.01858 -0.03706 0.04632 126 2PZ 0.01626 0.00562 -0.04558 -0.00686 -0.02314 127 3S 1.61773 0.64760 -3.58787 -0.85219 -0.27455 128 3PX -0.67896 -0.25530 0.36162 0.79629 0.14048 129 3PY 0.41738 0.33004 -0.95370 -0.26339 -0.01688 130 3PZ 0.00572 0.00444 -0.90886 0.27131 -0.08393 131 4XX -0.49439 -0.11703 -0.24218 0.31481 -0.01620 132 4YY 0.14914 0.08597 -0.00040 -0.11119 -0.01315 133 4ZZ 0.33141 0.01930 0.14411 -0.26080 0.04190 134 4XY 0.18547 -0.02840 0.21200 -0.05971 -0.06268 135 4XZ -0.11248 -0.01628 -0.02109 0.13498 0.05709 136 4YZ 0.37732 0.05259 -0.18153 -0.13084 0.01925 137 17 H 1S -0.45616 -0.09731 0.08271 0.31381 0.00652 138 2S 0.06298 0.04384 -0.06270 0.05508 -0.01005 139 18 H 1S 0.33634 0.05020 0.39297 -0.27358 -0.02145 140 2S -0.01503 0.07694 0.07877 -0.18947 -0.00031 141 19 O 1S 0.00432 0.00645 -0.00307 0.00866 -0.05992 142 2S -0.05243 0.12605 -0.01330 -0.09592 -0.88797 143 2PX -0.00547 -0.01809 0.02181 -0.00401 0.02162 144 2PY -0.04876 0.04545 0.02106 -0.04004 -0.08840 145 2PZ 0.00584 -0.07364 -0.00270 0.02448 -0.01893 146 3S -0.14266 -0.46300 0.69224 0.28317 2.91869 147 3PX -0.07740 0.06033 0.31775 0.14792 0.12645 148 3PY 0.11252 -0.20596 -0.01293 0.04846 1.22960 149 3PZ -0.02302 0.34438 -0.10265 -0.12666 -0.15618 150 4XX 0.08709 0.43088 0.12616 0.24984 -0.20938 151 4YY 0.04332 -0.03490 -0.15329 -0.01669 0.38894 152 4ZZ -0.11160 -0.33000 -0.01620 -0.20998 -0.45726 153 4XY 0.01623 -0.01558 -0.06777 0.04717 -0.07640 154 4XZ -0.03085 0.14815 0.32946 0.17592 -0.29701 155 4YZ -0.16170 0.30290 -0.06316 -0.16870 -0.11693 156 20 O 1S -0.00431 -0.00645 0.00306 -0.00866 -0.05992 157 2S 0.05251 -0.12598 0.01316 0.09589 -0.88790 158 2PX 0.00546 0.01809 -0.02181 0.00402 0.02163 159 2PY -0.04877 0.04544 0.02108 -0.04003 0.08841 160 2PZ -0.00584 0.07363 0.00268 -0.02448 -0.01890 161 3S 0.14241 0.46285 -0.69178 -0.28310 2.91862 162 3PX 0.07747 -0.06026 -0.31777 -0.14794 0.12650 163 3PY 0.11264 -0.20588 -0.01316 0.04840 -1.22950 164 3PZ 0.02304 -0.34435 0.10266 0.12663 -0.15635 165 4XX -0.08704 -0.43087 -0.12618 -0.24984 -0.20939 166 4YY -0.04330 0.03486 0.15339 0.01674 0.38887 167 4ZZ 0.11158 0.33006 0.01608 0.20992 -0.45720 168 4XY 0.01616 -0.01564 -0.06770 0.04721 0.07641 169 4XZ 0.03088 -0.14812 -0.32950 -0.17594 -0.29690 170 4YZ -0.16177 0.30279 -0.06312 -0.16868 0.11706 171 21 C 1S -0.00001 0.00000 0.00001 0.00000 0.06993 172 2S 0.00003 0.00000 -0.00004 0.00000 -0.52144 173 2PX 0.00004 0.00002 -0.00005 -0.00001 -0.55436 174 2PY 0.03669 0.03961 -0.07815 -0.03367 0.00003 175 2PZ -0.00001 0.00000 0.00002 0.00000 0.23176 176 3S 0.00014 0.00013 -0.00021 -0.00006 -2.02851 177 3PX 0.00003 0.00002 -0.00008 -0.00001 -0.79006 178 3PY 0.01459 0.01454 -0.18206 -0.15532 0.00001 179 3PZ -0.00001 -0.00003 -0.00004 0.00001 0.12650 180 4XX -0.00002 -0.00006 -0.00003 0.00002 -0.23346 181 4YY 0.00004 0.00002 0.00003 0.00003 0.04858 182 4ZZ -0.00003 0.00003 0.00002 -0.00004 0.36121 183 4XY -0.08028 0.03108 -0.23880 -0.26931 0.00000 184 4XZ -0.00005 -0.00006 0.00003 0.00002 0.43925 185 4YZ -0.14739 0.03221 -0.17269 -0.22905 -0.00002 186 22 H 1S 0.00002 0.00003 0.00000 0.00000 -0.05129 187 2S -0.00002 -0.00004 0.00000 0.00002 0.09249 188 23 H 1S -0.00001 -0.00003 0.00001 0.00002 0.09866 189 2S -0.00001 0.00001 0.00004 -0.00001 0.16894 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64875 2.67413 2.69191 2.70152 1 1 C 1S 0.03413 -0.09824 -0.01674 -0.02484 0.03177 2 2S 0.01165 -0.30061 -0.03265 0.09101 -0.02882 3 2PX -0.05894 0.02227 0.02890 0.07516 -0.00742 4 2PY 0.28027 0.22316 -0.07153 -0.04758 -0.26001 5 2PZ 0.31082 -0.14285 -0.04402 -0.24032 -0.02431 6 3S -0.97651 5.02828 0.68576 1.02060 -0.61851 7 3PX -0.11728 0.58139 0.31121 0.10568 0.14342 8 3PY 0.03716 1.51062 -0.19761 -0.40680 -0.46456 9 3PZ 0.54162 -1.79946 -0.53077 -0.46972 -0.13082 10 4XX 0.27179 -0.60352 -0.01110 -0.11513 0.16657 11 4YY -0.12325 0.52898 -0.12859 -0.21168 -0.48019 12 4ZZ -0.17623 0.09115 0.07267 0.44484 0.32382 13 4XY 0.06321 0.11779 -0.26695 -0.07479 0.30690 14 4XZ -0.01306 -0.27534 -0.31291 -0.26520 0.09529 15 4YZ -0.38479 -0.21207 0.24039 0.16972 -0.00809 16 2 C 1S -0.05413 0.05195 0.02388 0.00078 0.03844 17 2S 0.04561 0.62917 0.08557 -0.04816 0.13436 18 2PX -0.00929 0.04059 0.03456 0.13811 -0.04853 19 2PY 0.15266 0.03795 -0.05983 -0.07917 -0.04818 20 2PZ 0.18910 -0.17895 -0.15329 -0.29826 0.10050 21 3S 1.38306 -3.38524 -1.14347 -0.30698 -0.97080 22 3PX 0.05250 -0.08670 -0.27447 0.47240 -0.25838 23 3PY 0.60144 -1.77729 -0.46341 -0.09663 -0.30579 24 3PZ 0.30090 -0.49060 -0.16024 -0.94193 0.14638 25 4XX -0.18381 0.23228 0.17969 0.30631 -0.17229 26 4YY -0.40611 -0.20135 -0.06952 -0.24821 0.04780 27 4ZZ 0.51749 -0.11924 -0.19352 -0.12392 0.13610 28 4XY -0.06497 -0.01227 -0.20369 0.24688 -0.02782 29 4XZ -0.49746 0.14840 -0.13583 -0.23654 0.36044 30 4YZ 0.21664 -0.23658 -0.02104 -0.64362 0.00360 31 3 C 1S -0.05412 -0.05194 -0.02389 0.00079 -0.03845 32 2S 0.04564 -0.62917 -0.08554 -0.04807 -0.13433 33 2PX -0.00928 -0.04059 -0.03458 0.13807 0.04855 34 2PY -0.15267 0.03797 -0.05989 0.07921 -0.04819 35 2PZ 0.18913 0.17890 0.15337 -0.29821 -0.10053 36 3S 1.38332 3.38483 1.14372 -0.30731 0.97102 37 3PX 0.05256 0.08696 0.27452 0.47241 0.25857 38 3PY -0.60168 -1.77709 -0.46351 0.09693 -0.30585 39 3PZ 0.30100 0.49034 0.16044 -0.94194 -0.14653 40 4XX -0.18391 -0.23221 -0.17973 0.30633 0.17230 41 4YY -0.40603 0.20143 0.06944 -0.24836 -0.04794 42 4ZZ 0.51747 0.11911 0.19364 -0.12379 -0.13602 43 4XY 0.06506 -0.01235 -0.20371 -0.24680 -0.02781 44 4XZ -0.49745 -0.14824 0.13577 -0.23653 -0.36060 45 4YZ -0.21685 -0.23650 -0.02119 0.64359 0.00363 46 4 C 1S 0.03416 0.09824 0.01675 -0.02484 -0.03177 47 2S 0.01181 0.30062 0.03264 0.09101 0.02883 48 2PX -0.05889 -0.02228 -0.02892 0.07514 0.00745 49 2PY -0.28017 0.22322 -0.07160 0.04765 -0.26006 50 2PZ 0.31080 0.14279 0.04411 -0.24033 0.02430 51 3S -0.97802 -5.02796 -0.68609 1.02075 0.61852 52 3PX -0.11734 -0.58151 -0.31122 0.10563 -0.14337 53 3PY -0.03657 1.51042 -0.19777 0.40683 -0.46452 54 3PZ 0.54204 1.79942 0.53093 -0.46977 0.13080 55 4XX 0.27204 0.60344 0.01123 -0.11518 -0.16661 56 4YY -0.12359 -0.52891 0.12851 -0.21170 0.48021 57 4ZZ -0.17616 -0.09113 -0.07276 0.44490 -0.32377 58 4XY -0.06308 0.11796 -0.26702 0.07468 0.30680 59 4XZ -0.01311 0.27534 0.31291 -0.26510 -0.09530 60 4YZ 0.38472 -0.21217 0.24055 -0.16975 -0.00798 61 5 H 1S -0.10220 -0.23669 0.04226 -0.12051 -0.05014 62 2S -0.06371 0.54345 0.05479 0.11276 0.04471 63 6 H 1S -0.10215 0.23670 -0.04226 -0.12055 0.05010 64 2S -0.06386 -0.54341 -0.05482 0.11280 -0.04470 65 7 C 1S -0.00056 -0.02801 -0.03238 -0.00366 -0.03665 66 2S -0.09758 -0.06955 0.02609 0.00390 -0.13768 67 2PX -0.07303 0.06512 -0.05220 -0.04973 0.04108 68 2PY -0.01539 0.16754 0.13824 -0.02815 0.24574 69 2PZ -0.02380 -0.00981 0.04918 0.04010 -0.03654 70 3S 0.17625 0.88786 1.13251 0.11511 1.35677 71 3PX -0.05860 0.31581 -0.02486 -0.06621 0.21492 72 3PY 0.01156 0.39836 0.47806 -0.00562 0.74075 73 3PZ 0.14014 -0.01789 0.06084 0.04137 0.13406 74 4XX 0.00114 -0.15798 -0.14296 0.01817 -0.28340 75 4YY 0.00509 0.30329 0.26162 -0.00727 0.47772 76 4ZZ 0.04352 -0.14343 -0.14216 0.01142 -0.14483 77 4XY -0.04983 -0.00765 0.01439 0.04383 0.04210 78 4XZ -0.12473 0.13191 -0.07357 -0.05760 0.03476 79 4YZ 0.03505 0.07098 0.13439 -0.03427 0.16971 80 8 H 1S -0.07153 -0.06441 -0.11104 0.00689 -0.13248 81 2S 0.09419 -0.03094 0.02664 -0.02257 0.14491 82 9 C 1S -0.00057 0.02801 0.03238 -0.00367 0.03664 83 2S -0.09777 0.06957 -0.02612 0.00385 0.13763 84 2PX -0.07303 -0.06512 0.05220 -0.04974 -0.04108 85 2PY 0.01530 0.16751 0.13825 0.02813 0.24573 86 2PZ -0.02385 0.00983 -0.04916 0.04011 0.03656 87 3S 0.17705 -0.88787 -1.13246 0.11554 -1.35671 88 3PX -0.05856 -0.31577 0.02487 -0.06626 -0.21490 89 3PY -0.01191 0.39844 0.47808 0.00543 0.74079 90 3PZ 0.14037 0.01790 -0.06072 0.04152 -0.13392 91 4XX 0.00105 0.15797 0.14294 0.01816 0.28340 92 4YY 0.00525 -0.30333 -0.26165 -0.00725 -0.47776 93 4ZZ 0.04349 0.14346 0.14220 0.01143 0.14487 94 4XY 0.04985 -0.00763 0.01439 -0.04384 0.04211 95 4XZ -0.12469 -0.13189 0.07356 -0.05763 -0.03476 96 4YZ -0.03508 0.07089 0.13431 0.03425 0.16958 97 10 H 1S -0.07157 0.06439 0.11101 0.00687 0.13244 98 2S 0.09429 0.03089 -0.02659 -0.02252 -0.14489 99 11 H 1S 0.21214 -0.07821 -0.05453 0.12658 0.00994 100 2S 0.01095 0.32951 0.18031 -0.07055 0.05797 101 12 H 1S 0.21214 0.07818 0.05455 0.12658 -0.00987 102 2S 0.01092 -0.32957 -0.18030 -0.07053 -0.05799 103 13 C 1S 0.02390 0.03326 -0.04117 0.03996 0.00897 104 2S -0.03244 0.11058 0.09430 -0.08821 -0.10483 105 2PX 0.09882 0.07554 0.02227 0.13929 0.11317 106 2PY -0.10494 0.03637 -0.20041 -0.05917 -0.08080 107 2PZ -0.10331 -0.06903 -0.00118 -0.13512 -0.07852 108 3S -0.42222 -1.90168 0.33783 -0.74414 -0.19247 109 3PX 0.21716 0.22254 0.09226 0.26654 0.00269 110 3PY 0.01087 0.55299 -0.58799 -0.23394 -0.51681 111 3PZ -0.14157 -0.36548 -0.32595 -0.26553 -0.41902 112 4XX -0.03598 -0.00312 -0.40772 -0.05012 -0.02421 113 4YY -0.03377 -0.12032 0.64049 0.13756 0.21822 114 4ZZ 0.14044 0.16690 -0.38157 -0.00644 -0.12915 115 4XY 0.17688 -0.07106 -0.09542 0.16359 0.20606 116 4XZ 0.16105 -0.00152 0.01975 0.31308 0.22976 117 4YZ -0.12555 0.05695 0.16671 -0.19237 -0.27281 118 14 H 1S -0.06010 0.00903 0.10633 -0.05582 -0.09904 119 2S 0.05516 0.06568 -0.07644 -0.01119 0.02804 120 15 H 1S -0.04859 0.11854 0.13749 -0.01475 -0.01269 121 2S -0.02624 0.00983 -0.01620 0.00721 0.16676 122 16 C 1S 0.02389 -0.03327 0.04116 0.03997 -0.00896 123 2S -0.03244 -0.11058 -0.09430 -0.08824 0.10481 124 2PX 0.09882 -0.07557 -0.02224 0.13930 -0.11311 125 2PY 0.10501 0.03633 -0.20040 0.05918 -0.08079 126 2PZ -0.10330 0.06905 0.00117 -0.13515 0.07846 127 3S -0.42192 1.90180 -0.33777 -0.74440 0.19222 128 3PX 0.21706 -0.22266 -0.09219 0.26655 -0.00250 129 3PY -0.01054 0.55295 -0.58807 0.23394 -0.51679 130 3PZ -0.14169 0.36559 0.32592 -0.26555 0.41890 131 4XX -0.03602 0.00315 0.40776 -0.04999 0.02415 132 4YY -0.03368 0.12030 -0.64057 0.13742 -0.21811 133 4ZZ 0.14035 -0.16692 0.38161 -0.00639 0.12913 134 4XY -0.17692 -0.07105 -0.09524 -0.16370 0.20604 135 4XZ 0.16105 0.00148 -0.01981 0.31309 -0.22959 136 4YZ 0.12558 0.05695 0.16661 0.19251 -0.27281 137 17 H 1S -0.06011 -0.00902 -0.10632 -0.05583 0.09903 138 2S 0.05514 -0.06567 0.07645 -0.01117 -0.02803 139 18 H 1S -0.04856 -0.11853 -0.13750 -0.01478 0.01267 140 2S -0.02618 -0.00984 0.01619 0.00723 -0.16677 141 19 O 1S 0.01344 -0.02872 -0.00077 0.00859 -0.01841 142 2S 0.22246 -0.12042 0.13257 0.02272 -0.17856 143 2PX -0.00284 0.04676 0.03850 -0.01590 0.03129 144 2PY 0.02111 0.02673 0.01906 0.00300 0.01288 145 2PZ -0.00242 0.00459 -0.01575 0.00280 -0.01092 146 3S -0.73473 0.60901 -0.29417 -0.16292 0.55993 147 3PX -0.03772 -0.14283 -0.14033 -0.05252 -0.18030 148 3PY -0.31309 0.21035 -0.11303 -0.03581 0.24495 149 3PZ 0.03277 -0.08070 0.06899 0.06906 -0.02532 150 4XX 0.07718 -0.03772 -0.00157 -0.03445 -0.04856 151 4YY -0.15850 0.09908 -0.00946 0.07960 0.15059 152 4ZZ 0.14240 -0.17443 0.00747 -0.00104 -0.11921 153 4XY 0.00328 -0.10304 -0.03276 -0.04736 -0.12655 154 4XZ 0.02792 -0.10521 0.07225 0.08319 -0.09629 155 4YZ 0.02022 -0.05599 -0.00450 0.02039 -0.04133 156 20 O 1S 0.01343 0.02872 0.00077 0.00859 0.01841 157 2S 0.22240 0.12041 -0.13254 0.02276 0.17862 158 2PX -0.00283 -0.04675 -0.03850 -0.01590 -0.03129 159 2PY -0.02111 0.02673 0.01905 -0.00301 0.01286 160 2PZ -0.00243 -0.00460 0.01575 0.00281 0.01091 161 3S -0.73465 -0.60893 0.29407 -0.16306 -0.56009 162 3PX -0.03782 0.14281 0.14031 -0.05256 0.18030 163 3PY 0.31300 0.21029 -0.11298 0.03586 0.24503 164 3PZ 0.03282 0.08071 -0.06899 0.06908 0.02536 165 4XX 0.07713 0.03773 0.00158 -0.03446 0.04860 166 4YY -0.15843 -0.09907 0.00943 0.07960 -0.15064 167 4ZZ 0.14239 0.17441 -0.00745 -0.00104 0.11924 168 4XY -0.00325 -0.10304 -0.03274 0.04737 -0.12656 169 4XZ 0.02785 0.10517 -0.07225 0.08321 0.09627 170 4YZ -0.02026 -0.05603 -0.00449 -0.02038 -0.04136 171 21 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 172 2S 0.09362 -0.00004 0.00001 0.00621 0.00001 173 2PX 0.13573 -0.00002 0.00001 -0.00717 0.00001 174 2PY -0.00004 0.20429 -0.03169 0.00001 0.25236 175 2PZ -0.06341 0.00002 0.00000 0.00813 0.00001 176 3S 0.55681 -0.00001 0.00001 0.01197 0.00007 177 3PX 0.27118 0.00002 0.00002 -0.04996 0.00003 178 3PY -0.00005 0.27728 0.03399 0.00000 0.31155 179 3PZ -0.05904 0.00003 -0.00001 -0.00059 0.00000 180 4XX 0.13482 0.00001 0.00002 -0.04559 0.00003 181 4YY -0.07097 0.00001 -0.00001 0.02727 0.00001 182 4ZZ -0.08713 -0.00002 -0.00001 -0.00995 -0.00004 183 4XY -0.00005 0.24085 -0.02570 0.00000 0.30099 184 4XZ -0.13232 0.00002 -0.00001 0.02868 0.00001 185 4YZ 0.00001 -0.18607 -0.04125 0.00001 -0.17873 186 22 H 1S -0.00398 0.00000 0.00000 0.00061 -0.00001 187 2S 0.00094 0.00001 0.00000 -0.03055 0.00000 188 23 H 1S -0.02426 0.00000 0.00000 0.00771 0.00001 189 2S -0.03189 0.00000 0.00000 -0.01809 -0.00001 171 172 173 174 175 V V V V V Eigenvalues -- 2.75477 2.76757 2.80345 2.88869 2.89677 1 1 C 1S 0.04009 -0.00684 -0.00407 -0.00283 -0.00577 2 2S 0.23154 -0.07713 -0.23612 0.02888 0.00800 3 2PX -0.01061 0.01545 0.00220 0.01023 -0.00755 4 2PY 0.10299 -0.04753 -0.00632 -0.06862 -0.00449 5 2PZ 0.13176 -0.04104 0.08864 -0.06100 -0.01926 6 3S -2.98559 0.29254 -0.54908 0.35874 0.15280 7 3PX -0.51817 0.01647 -0.20609 0.09571 0.01417 8 3PY -0.56409 -0.02832 0.05732 -0.11451 -0.07278 9 3PZ 1.49670 -0.16292 0.28932 -0.30999 -0.06278 10 4XX 0.19135 -0.03666 0.04932 -0.01636 -0.01636 11 4YY 0.14182 0.00672 -0.04346 -0.10201 -0.02360 12 4ZZ -0.31682 0.07790 0.04161 0.10150 0.02995 13 4XY -0.17766 -0.01883 -0.14245 0.00255 -0.00837 14 4XZ 0.08873 -0.00783 -0.02217 -0.02962 0.00272 15 4YZ 0.04739 0.05939 0.03037 0.04502 0.02820 16 2 C 1S -0.06142 -0.00198 -0.03631 0.00856 -0.00698 17 2S -0.71479 -0.01995 -0.69340 0.23851 -0.03875 18 2PX 0.09116 0.01404 0.01625 0.00755 0.00012 19 2PY 0.00834 -0.02065 -0.09558 0.01192 -0.01434 20 2PZ 0.07774 -0.05724 -0.03391 -0.06634 -0.02084 21 3S 3.71185 -0.05304 1.82137 -0.73258 0.16805 22 3PX 0.30032 0.05128 -0.25783 0.09340 0.08899 23 3PY 1.68665 -0.06065 0.93179 -0.35436 0.08129 24 3PZ 0.04731 -0.21169 0.13372 -0.13972 -0.23505 25 4XX -0.04681 0.05626 0.13143 -0.00855 0.02637 26 4YY 0.18337 -0.01418 0.00448 -0.03837 -0.02695 27 4ZZ 0.07066 -0.06626 0.01642 -0.06545 -0.01395 28 4XY 0.15336 0.04110 -0.13477 0.04459 0.03966 29 4XZ -0.37436 0.02772 -0.04925 0.01287 -0.01006 30 4YZ 0.12631 -0.08854 0.02991 -0.09306 -0.06197 31 3 C 1S 0.06142 -0.00202 0.03631 -0.00857 -0.00696 32 2S 0.71483 -0.02038 0.69341 -0.23857 -0.03834 33 2PX -0.09116 0.01409 -0.01621 -0.00756 0.00012 34 2PY 0.00832 0.02065 -0.09559 0.01194 0.01432 35 2PZ -0.07776 -0.05718 0.03395 0.06629 -0.02095 36 3S -3.71175 -0.05061 -1.82146 0.73284 0.16689 37 3PX -0.30047 0.05152 0.25774 -0.09319 0.08923 38 3PY 1.68655 0.05954 0.93181 -0.35452 -0.08076 39 3PZ -0.04724 -0.21170 -0.13356 0.13921 -0.23533 40 4XX 0.04673 0.05623 -0.13148 0.00860 0.02635 41 4YY -0.18330 -0.01408 -0.00449 0.03832 -0.02702 42 4ZZ -0.07066 -0.06620 -0.01635 0.06540 -0.01405 43 4XY 0.15333 -0.04123 -0.13476 0.04451 -0.03975 44 4XZ 0.37429 0.02745 0.04921 -0.01285 -0.01006 45 4YZ 0.12637 0.08844 0.02986 -0.09293 0.06212 46 4 C 1S -0.04009 -0.00681 0.00407 0.00282 -0.00578 47 2S -0.23155 -0.07700 0.23611 -0.02888 0.00807 48 2PX 0.01059 0.01544 -0.00220 -0.01023 -0.00754 49 2PY 0.10300 0.04744 -0.00633 -0.06862 0.00460 50 2PZ -0.13175 -0.04094 -0.08860 0.06095 -0.01935 51 3S 2.98561 0.29070 0.54898 -0.35838 0.15325 52 3PX 0.51820 0.01610 0.20606 -0.09566 0.01430 53 3PY -0.56389 0.02868 0.05735 -0.11439 0.07309 54 3PZ -1.49677 -0.16196 -0.28926 0.30983 -0.06327 55 4XX -0.19132 -0.03656 -0.04927 0.01633 -0.01639 56 4YY -0.14187 0.00687 0.04344 0.10196 -0.02376 57 4ZZ 0.31683 0.07766 -0.04165 -0.10142 0.03011 58 4XY -0.17766 0.01892 -0.14247 0.00254 0.00836 59 4XZ -0.08871 -0.00774 0.02216 0.02961 0.00270 60 4YZ 0.04733 -0.05940 0.03043 0.04498 -0.02830 61 5 H 1S 0.10428 0.00496 0.00491 -0.00118 -0.00085 62 2S -0.36885 0.02772 -0.07088 0.05305 0.00961 63 6 H 1S -0.10427 0.00502 -0.00491 0.00117 -0.00084 64 2S 0.36885 0.02747 0.07087 -0.05303 0.00968 65 7 C 1S -0.01737 0.02572 0.10053 -0.00373 0.02890 66 2S 0.00426 -0.06327 0.63335 -0.20455 -0.20193 67 2PX -0.02880 0.22952 0.24529 -0.13250 0.32606 68 2PY 0.27678 0.17630 -0.24856 -0.23383 0.09495 69 2PZ -0.02607 -0.18635 -0.01824 0.07541 -0.23194 70 3S 0.62623 -0.64830 -5.68948 0.65291 -0.96225 71 3PX 0.14738 0.23309 0.84048 -0.12282 0.41110 72 3PY 0.65995 0.15124 -2.19787 0.18147 0.30207 73 3PZ -0.16896 -0.24489 -1.97490 0.39360 -0.33879 74 4XX -0.38262 0.02212 0.14745 0.16383 -0.23958 75 4YY 0.60754 -0.04232 -0.44184 -0.44559 0.21240 76 4ZZ -0.10279 0.01675 0.14848 0.30433 -0.04893 77 4XY 0.04839 -0.21666 0.03090 -0.44373 -0.14529 78 4XZ -0.09797 0.22501 0.35905 -0.19012 0.38427 79 4YZ 0.21481 0.23305 -0.20340 0.54171 0.09500 80 8 H 1S -0.19039 -0.04253 0.15230 -0.32091 0.04733 81 2S 0.17954 0.04733 -0.67140 0.26523 0.01346 82 9 C 1S 0.01738 0.02570 -0.10054 0.00378 0.02890 83 2S -0.00439 -0.06329 -0.63343 0.20419 -0.20230 84 2PX 0.02901 0.22948 -0.24532 0.13310 0.32580 85 2PY 0.27667 -0.17649 -0.24856 -0.23400 -0.09453 86 2PZ 0.02596 -0.18636 0.01820 -0.07587 -0.23180 87 3S -0.62660 -0.64754 5.68975 -0.65470 -0.96096 88 3PX -0.14723 0.23332 -0.84051 0.12355 0.41092 89 3PY 0.65974 -0.15183 -2.19804 0.18095 -0.30238 90 3PZ 0.16901 -0.24506 1.97465 -0.39419 -0.33811 91 4XX 0.38263 0.02175 -0.14739 -0.16429 -0.23931 92 4YY -0.60760 -0.04177 0.44187 0.44586 0.21169 93 4ZZ 0.10285 0.01667 -0.14854 -0.30427 -0.04840 94 4XY 0.04853 0.21664 0.03098 -0.44346 0.14601 95 4XZ 0.09813 0.22495 -0.35903 0.19075 0.38393 96 4YZ 0.21449 -0.23327 -0.20325 0.54164 -0.09595 97 10 H 1S 0.19035 -0.04276 -0.15227 0.32098 0.04673 98 2S -0.17944 0.04748 0.67133 -0.26519 0.01393 99 11 H 1S 0.12088 -0.01527 -0.00922 -0.01745 0.00371 100 2S -0.40310 -0.00141 -0.13128 0.08979 0.03040 101 12 H 1S -0.12092 -0.01519 0.00922 0.01747 0.00367 102 2S 0.40313 -0.00171 0.13130 -0.08973 0.03051 103 13 C 1S -0.04107 0.00382 -0.02652 0.00788 0.00898 104 2S -0.30564 0.06493 -0.18183 0.03303 0.08220 105 2PX -0.09183 -0.00979 -0.04023 0.02267 -0.00200 106 2PY 0.10022 -0.00975 -0.03299 0.01451 -0.02571 107 2PZ 0.12908 -0.00326 0.02935 -0.00380 -0.01685 108 3S 2.30946 -0.15702 1.41850 -0.41531 -0.29683 109 3PX -0.86210 0.11233 -0.16075 -0.05273 0.17937 110 3PY -0.06844 -0.03086 -0.48412 0.12863 -0.02555 111 3PZ 0.59042 -0.04396 0.19845 -0.06236 -0.06537 112 4XX 0.10759 -0.00547 -0.06038 0.00156 -0.02326 113 4YY -0.28577 0.01140 0.13275 -0.03258 0.01681 114 4ZZ 0.18438 -0.03011 -0.05836 0.04679 -0.00447 115 4XY -0.05978 0.02090 -0.00155 -0.00804 0.02346 116 4XZ -0.23439 0.03211 0.01065 -0.03176 0.03966 117 4YZ 0.06908 -0.00254 -0.01762 0.01266 -0.00451 118 14 H 1S -0.15923 0.03409 -0.04613 -0.00620 0.03495 119 2S -0.02306 -0.04115 -0.01940 0.03651 -0.02684 120 15 H 1S -0.04772 -0.00819 -0.04931 0.04264 -0.00125 121 2S 0.04724 -0.02373 -0.06044 0.05311 -0.04001 122 16 C 1S 0.04108 0.00379 0.02652 -0.00786 0.00899 123 2S 0.30570 0.06467 0.18184 -0.03290 0.08224 124 2PX 0.09181 -0.00984 0.04023 -0.02267 -0.00197 125 2PY 0.10026 0.00968 -0.03298 0.01455 0.02568 126 2PZ -0.12908 -0.00317 -0.02935 0.00377 -0.01685 127 3S -2.30961 -0.15533 -1.41847 0.41477 -0.29738 128 3PX 0.86219 0.11164 0.16080 0.05304 0.17921 129 3PY -0.06825 0.03095 -0.48411 0.12868 0.02538 130 3PZ -0.59050 -0.04355 -0.19848 0.06225 -0.06543 131 4XX -0.10756 -0.00540 0.06036 -0.00160 -0.02324 132 4YY 0.28575 0.01120 -0.13277 0.03262 0.01673 133 4ZZ -0.18442 -0.02995 0.05837 -0.04679 -0.00438 134 4XY -0.05989 -0.02087 -0.00151 -0.00809 -0.02346 135 4XZ 0.23442 0.03195 -0.01067 0.03183 0.03959 136 4YZ 0.06916 0.00251 -0.01764 0.01268 0.00450 137 17 H 1S 0.15925 0.03394 0.04612 0.00626 0.03493 138 2S 0.02302 -0.04115 0.01941 -0.03656 -0.02676 139 18 H 1S 0.04771 -0.00821 0.04932 -0.04264 -0.00118 140 2S -0.04726 -0.02367 0.06043 -0.05318 -0.03990 141 19 O 1S -0.01468 -0.04984 -0.04007 -0.02617 0.00112 142 2S -0.26069 -0.36216 -0.94372 0.06574 -0.02151 143 2PX 0.01768 -0.00627 -0.05332 0.03045 -0.04155 144 2PY 0.02375 0.07156 -0.04090 0.03665 0.04492 145 2PZ -0.01768 -0.00743 0.00701 -0.02096 0.02913 146 3S 0.82376 1.47202 3.20309 0.03526 0.05326 147 3PX -0.14448 0.21234 0.49516 -0.33273 1.16869 148 3PY 0.28274 0.22311 1.09309 -0.06670 -0.40313 149 3PZ 0.00184 -0.21683 -0.27006 0.14328 -0.74068 150 4XX -0.04757 0.43942 0.08281 -0.00732 0.12989 151 4YY 0.17838 -0.49115 0.28936 -0.16306 -0.29239 152 4ZZ -0.09565 -0.15916 -0.39871 -0.01179 0.23152 153 4XY -0.21372 -0.17142 -0.17587 -0.45648 0.72921 154 4XZ -0.04539 -0.50858 -0.22184 -0.15631 -0.27753 155 4YZ -0.02079 0.04612 0.02964 0.26774 -0.42528 156 20 O 1S 0.01465 -0.04986 0.04007 0.02617 0.00107 157 2S 0.26054 -0.36236 0.94380 -0.06579 -0.02143 158 2PX -0.01769 -0.00625 0.05330 -0.03052 -0.04150 159 2PY 0.02367 -0.07158 -0.04092 0.03656 -0.04499 160 2PZ 0.01769 -0.00745 -0.00702 0.02101 0.02909 161 3S -0.82303 1.47265 -3.20334 -0.03505 0.05344 162 3PX 0.14467 0.21221 -0.49518 0.33480 1.16801 163 3PY 0.28277 -0.22328 1.09314 -0.06599 0.40328 164 3PZ -0.00200 -0.21688 0.27023 -0.14462 -0.74032 165 4XX 0.04796 0.43935 -0.08282 0.00756 0.12990 166 4YY -0.17884 -0.49100 -0.28935 0.16245 -0.29275 167 4ZZ 0.09559 -0.15923 0.39876 0.01227 0.23154 168 4XY -0.21363 0.17167 -0.17589 -0.45778 -0.72831 169 4XZ 0.04498 -0.50858 0.22183 0.15571 -0.27789 170 4YZ -0.02083 -0.04614 0.02954 0.26849 0.42471 171 21 C 1S 0.00000 0.02963 -0.00001 -0.00007 -0.07565 172 2S 0.00003 -0.04881 -0.00002 0.00020 0.24774 173 2PX 0.00000 -0.10819 0.00000 0.00035 0.41027 174 2PY 0.32330 -0.00011 0.68820 0.28778 -0.00030 175 2PZ 0.00002 0.03155 0.00005 -0.00010 -0.13351 176 3S -0.00014 -0.80447 0.00014 0.00182 2.09087 177 3PX 0.00004 -0.01691 0.00002 0.00042 0.48086 178 3PY 0.36170 -0.00014 0.41795 0.31163 -0.00031 179 3PZ 0.00001 -0.00428 -0.00003 -0.00008 -0.13866 180 4XX 0.00020 0.49024 -0.00003 -0.00012 -0.14627 181 4YY -0.00024 -0.73192 0.00005 0.00049 0.57308 182 4ZZ 0.00004 0.30944 -0.00006 -0.00039 -0.45029 183 4XY 0.37874 -0.00013 0.64669 0.27623 -0.00027 184 4XZ -0.00001 -0.07888 0.00004 -0.00002 -0.03922 185 4YZ -0.21386 0.00001 -0.24198 0.02156 0.00008 186 22 H 1S -0.00005 -0.09588 -0.00001 -0.00005 -0.05688 187 2S 0.00007 0.19045 -0.00003 -0.00010 -0.12890 188 23 H 1S -0.00001 -0.06418 0.00001 0.00001 0.01025 189 2S 0.00004 0.18124 0.00000 -0.00016 -0.17268 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01185 4.12433 1 1 C 1S 0.00194 0.03545 -0.04249 0.01060 0.02409 2 2S -0.01621 -0.24354 -0.02641 -0.10543 -0.29670 3 2PX -0.06401 -0.00054 0.00423 -0.01506 0.03563 4 2PY 0.40655 -0.03705 0.05013 -0.00437 0.02148 5 2PZ 0.24606 0.10814 -0.05050 0.02215 -0.05309 6 3S -0.21725 -1.38551 1.17623 -0.05918 0.98205 7 3PX -0.16135 -0.34366 0.13382 -0.01877 0.10271 8 3PY 1.38266 -0.31127 0.32671 0.00333 0.27387 9 3PZ 0.97344 0.63016 -0.45367 0.03589 -0.48296 10 4XX -0.00478 0.24462 -0.22836 0.06159 0.06731 11 4YY 0.64549 -0.23483 0.28340 0.04530 0.22400 12 4ZZ -0.62297 0.15390 -0.09397 0.01960 0.19050 13 4XY 0.13848 0.05699 -0.14543 -0.01290 -0.00193 14 4XZ 0.18796 -0.05257 0.07166 0.02766 -0.03248 15 4YZ -0.36664 -0.47020 0.54594 -0.00452 0.02982 16 2 C 1S -0.00653 -0.05213 0.02010 0.02129 -0.00054 17 2S 0.09691 -0.35704 -0.32858 -0.35013 0.48901 18 2PX -0.12177 0.00976 0.02299 -0.00069 -0.00824 19 2PY 0.12835 0.00596 -0.09202 -0.01531 0.00355 20 2PZ 0.31021 0.10857 -0.17198 0.01097 -0.03403 21 3S 0.71207 2.19385 -0.31338 0.34431 -1.33238 22 3PX -0.58023 0.09650 -0.21529 0.02611 0.03084 23 3PY 0.20467 1.00319 -0.07224 0.22750 -0.79757 24 3PZ 1.32171 -0.06928 -0.12059 -0.14599 0.02957 25 4XX -0.20193 0.04296 0.10824 0.15655 -0.15522 26 4YY 0.06407 -0.29907 0.37345 0.12159 -0.12575 27 4ZZ 0.21665 0.32921 -0.32809 0.15167 -0.18016 28 4XY -0.24068 -0.02019 -0.00169 0.00231 0.00909 29 4XZ 0.06490 -0.27473 0.27252 -0.01694 0.08255 30 4YZ 0.56788 -0.01059 -0.00963 -0.02035 -0.01425 31 3 C 1S 0.00653 0.05214 -0.02009 0.02128 0.00034 32 2S -0.09692 0.35702 0.32855 -0.35013 -0.48784 33 2PX 0.12174 -0.00974 -0.02295 -0.00070 0.00825 34 2PY 0.12839 0.00595 -0.09203 0.01532 0.00349 35 2PZ -0.31020 -0.10855 0.17197 0.01097 0.03409 36 3S -0.71206 -2.19386 0.31329 0.34436 1.33305 37 3PX 0.58017 -0.09663 0.21533 0.02619 -0.03070 38 3PY 0.20487 1.00317 -0.07218 -0.22753 -0.79764 39 3PZ -1.32175 0.06939 0.12061 -0.14610 -0.02974 40 4XX 0.20201 -0.04299 -0.10826 0.15655 0.15455 41 4YY -0.06420 0.29909 -0.37341 0.12158 0.12496 42 4ZZ -0.21659 -0.32917 0.32810 0.15167 0.17955 43 4XY -0.24062 -0.02025 -0.00162 -0.00231 0.00905 44 4XZ -0.06500 0.27470 -0.27250 -0.01694 -0.08264 45 4YZ 0.56788 -0.01050 -0.00974 0.02035 -0.01425 46 4 C 1S -0.00195 -0.03545 0.04250 0.01060 -0.02437 47 2S 0.01620 0.24355 0.02642 -0.10545 0.29862 48 2PX 0.06394 0.00054 -0.00423 -0.01506 -0.03561 49 2PY 0.40658 -0.03706 0.05013 0.00437 0.02141 50 2PZ -0.24603 -0.10813 0.05050 0.02215 0.05306 51 3S 0.21728 1.38543 -1.17624 -0.05911 -0.98151 52 3PX 0.16115 0.34369 -0.13385 -0.01878 -0.10282 53 3PY 1.38275 -0.31119 0.32664 -0.00330 0.27389 54 3PZ -0.97335 -0.63016 0.45370 0.03586 0.48311 55 4XX 0.00473 -0.24462 0.22839 0.06158 -0.06839 56 4YY -0.64540 0.23491 -0.28350 0.04531 -0.22503 57 4ZZ 0.62293 -0.15397 0.09404 0.01961 -0.19160 58 4XY 0.13858 0.05691 -0.14533 0.01291 -0.00190 59 4XZ -0.18788 0.05264 -0.07175 0.02766 0.03249 60 4YZ -0.36680 -0.47013 0.54589 0.00452 0.02980 61 5 H 1S 0.00508 -0.21478 0.21439 0.00763 -0.02681 62 2S -0.02161 -0.06655 -0.00719 -0.00076 0.14022 63 6 H 1S -0.00507 0.21478 -0.21439 0.00762 0.02693 64 2S 0.02162 0.06655 0.00719 -0.00076 -0.14051 65 7 C 1S 0.00367 0.05433 0.03780 0.00128 0.08499 66 2S 0.00776 0.11716 0.14645 0.15155 -0.85760 67 2PX -0.01489 0.28904 0.27622 0.06702 -0.15698 68 2PY -0.01927 0.18230 0.14680 0.04210 0.10575 69 2PZ 0.00817 -0.16429 -0.12544 0.02322 0.05907 70 3S -0.26710 -2.62465 -2.08939 -0.95631 2.92267 71 3PX 0.17789 0.84814 0.76526 0.33910 -1.42627 72 3PY -0.16190 -0.37608 -0.22300 0.07601 0.59838 73 3PZ -0.15794 -1.38013 -1.23359 -0.43854 1.69729 74 4XX 0.01333 -0.19929 -0.17156 0.01441 0.46947 75 4YY -0.04305 0.19535 0.14087 -0.01768 0.52860 76 4ZZ 0.02468 0.01161 -0.04005 0.01133 0.39885 77 4XY -0.08452 -0.33236 -0.31365 0.07761 -0.00815 78 4XZ -0.00131 0.36043 0.34537 0.05412 -0.15225 79 4YZ 0.10922 0.27011 0.22164 -0.06954 0.01168 80 8 H 1S -0.08594 -0.13716 -0.10028 0.08417 -0.01869 81 2S -0.01991 -0.20337 -0.21254 -0.07802 0.50128 82 9 C 1S -0.00367 -0.05434 -0.03781 0.00128 -0.08524 83 2S -0.00776 -0.11720 -0.14651 0.15160 0.85935 84 2PX 0.01490 -0.28904 -0.27622 0.06703 0.15708 85 2PY -0.01928 0.18228 0.14677 -0.04211 0.10565 86 2PZ -0.00819 0.16430 0.12544 0.02322 -0.05908 87 3S 0.26699 2.62482 2.08954 -0.95625 -2.92248 88 3PX -0.17789 -0.84818 -0.76526 0.33903 1.42635 89 3PY -0.16197 -0.37623 -0.22309 -0.07597 0.59856 90 3PZ 0.15790 1.38015 1.23360 -0.43854 -1.69740 91 4XX -0.01335 0.19932 0.17157 0.01439 -0.47055 92 4YY 0.04304 -0.19542 -0.14092 -0.01769 -0.52951 93 4ZZ -0.02464 -0.01157 0.04008 0.01133 -0.39985 94 4XY -0.08451 -0.33232 -0.31360 -0.07761 -0.00816 95 4XZ 0.00131 -0.36049 -0.34540 0.05412 0.15230 96 4YZ 0.10922 0.27009 0.22163 0.06951 0.01165 97 10 H 1S 0.08594 0.13716 0.10027 0.08415 0.01881 98 2S 0.01992 0.20335 0.21251 -0.07801 -0.50146 99 11 H 1S 0.01989 -0.12499 0.16481 -0.01643 -0.00046 100 2S -0.04839 -0.11956 -0.09070 0.10146 0.20440 101 12 H 1S -0.01990 0.12498 -0.16482 -0.01643 0.00057 102 2S 0.04838 0.11956 0.09068 0.10144 -0.20457 103 13 C 1S 0.00079 -0.04247 0.01462 -0.00349 -0.01418 104 2S -0.02982 -0.23154 -0.15363 0.15360 0.53128 105 2PX 0.07580 -0.06199 0.06472 0.01318 -0.00694 106 2PY -0.12476 0.03600 -0.03852 -0.02595 0.00334 107 2PZ -0.08795 0.08293 -0.04308 -0.02070 -0.05048 108 3S -0.15510 1.84667 -0.02718 -0.26558 -1.18505 109 3PX 0.49733 -0.57174 -0.12103 0.15414 0.62700 110 3PY -0.75715 -0.29865 -0.13933 -0.01249 0.38963 111 3PZ -0.25192 0.29490 -0.04197 -0.08371 -0.13367 112 4XX -0.18935 0.02244 -0.00564 -0.07039 -0.17187 113 4YY 0.36487 0.03017 -0.00689 -0.03276 -0.20878 114 4ZZ -0.18382 -0.05647 0.13578 -0.05667 -0.18968 115 4XY 0.07604 -0.15434 0.18495 0.01805 0.00116 116 4XZ 0.22097 -0.11094 0.06754 0.04178 0.05872 117 4YZ -0.09468 0.12341 -0.17090 -0.00162 -0.00195 118 14 H 1S 0.02204 -0.07025 -0.10050 0.03223 0.12415 119 2S 0.02853 -0.04623 0.10962 -0.02981 -0.03724 120 15 H 1S -0.01129 -0.01645 -0.00715 0.00452 0.00959 121 2S -0.03330 0.02634 0.06464 -0.02361 -0.18404 122 16 C 1S -0.00079 0.04247 -0.01462 -0.00349 0.01391 123 2S 0.02984 0.23154 0.15364 0.15359 -0.52955 124 2PX -0.07578 0.06199 -0.06472 0.01317 0.00693 125 2PY -0.12478 0.03603 -0.03854 0.02596 0.00338 126 2PZ 0.08794 -0.08293 0.04309 -0.02070 0.05048 127 3S 0.15508 -1.84666 0.02722 -0.26547 1.18570 128 3PX -0.49722 0.57176 0.12104 0.15409 -0.62686 129 3PY -0.75724 -0.29855 -0.13932 0.01250 0.38948 130 3PZ 0.25186 -0.29492 0.04198 -0.08368 0.13360 131 4XX 0.18932 -0.02240 0.00559 -0.07038 0.17077 132 4YY -0.36484 -0.03023 0.00695 -0.03277 0.20785 133 4ZZ 0.18382 0.05649 -0.13581 -0.05667 0.18861 134 4XY 0.07615 -0.15435 0.18496 -0.01806 0.00117 135 4XZ -0.22095 0.11092 -0.06751 0.04177 -0.05872 136 4YZ -0.09476 0.12342 -0.17091 0.00163 -0.00198 137 17 H 1S -0.02204 0.07025 0.10051 0.03222 -0.12404 138 2S -0.02853 0.04624 -0.10961 -0.02981 0.03697 139 18 H 1S 0.01129 0.01645 0.00715 0.00452 -0.00948 140 2S 0.03330 -0.02634 -0.06464 -0.02361 0.18372 141 19 O 1S -0.00818 0.00901 0.00163 -0.39388 0.40270 142 2S -0.02821 -0.37931 -0.31926 -0.40223 0.63391 143 2PX 0.02230 -0.01398 -0.00487 -0.04679 0.04927 144 2PY -0.00406 0.02352 0.02236 -0.13947 0.16608 145 2PZ -0.00995 -0.01891 -0.01592 0.04423 -0.03966 146 3S 0.23022 1.26415 1.14209 4.81469 -5.56194 147 3PX -0.00834 1.19521 1.04467 0.11557 -0.85419 148 3PY 0.05890 0.01983 0.00979 0.97384 -0.87142 149 3PZ -0.01643 -0.65573 -0.58358 -0.16604 0.61622 150 4XX 0.00293 0.35194 0.29751 -1.26880 1.15517 151 4YY -0.03989 -0.25959 -0.24330 -1.17539 1.26418 152 4ZZ -0.00588 0.19256 0.14273 -1.33774 1.38002 153 4XY -0.03955 0.36819 0.32382 -0.09147 -0.14415 154 4XZ -0.03678 -0.33617 -0.30742 -0.08599 0.24425 155 4YZ 0.02816 -0.19807 -0.16600 0.00702 0.11712 156 20 O 1S 0.00818 -0.00901 -0.00163 -0.39383 -0.40279 157 2S 0.02818 0.37937 0.31931 -0.40219 -0.63409 158 2PX -0.02230 0.01399 0.00488 -0.04679 -0.04923 159 2PY -0.00407 0.02352 0.02236 0.13944 0.16611 160 2PZ 0.00995 0.01890 0.01592 0.04424 0.03968 161 3S -0.23011 -1.26427 -1.14219 4.81413 5.56329 162 3PX 0.00838 -1.19526 -1.04468 0.11559 0.85427 163 3PY 0.05889 0.01979 0.00976 -0.97373 -0.87173 164 3PZ 0.01640 0.65575 0.58358 -0.16615 -0.61647 165 4XX -0.00291 -0.35197 -0.29753 -1.26863 -1.15536 166 4YY 0.03986 0.25960 0.24331 -1.17524 -1.26445 167 4ZZ 0.00589 -0.19259 -0.14275 -1.33757 -1.38026 168 4XY -0.03955 0.36816 0.32378 0.09149 -0.14417 169 4XZ 0.03675 0.33622 0.30746 -0.08597 -0.24440 170 4YZ 0.02817 -0.19801 -0.16593 -0.00700 0.11719 171 21 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00003 172 2S -0.00001 0.00003 0.00002 0.95557 -0.00006 173 2PX 0.00000 0.00002 0.00002 -0.16551 -0.00004 174 2PY 0.05140 -0.24430 -0.21415 -0.00001 -0.05154 175 2PZ 0.00000 -0.00002 -0.00002 0.08559 0.00001 176 3S 0.00000 0.00000 0.00004 -2.06868 -0.00059 177 3PX 0.00000 0.00000 0.00001 -0.78674 -0.00017 178 3PY 0.04749 -0.62909 -0.54780 0.00003 -0.38789 179 3PZ 0.00000 -0.00006 -0.00006 0.18734 0.00011 180 4XX 0.00001 0.00002 0.00001 -0.59085 0.00006 181 4YY -0.00001 -0.00004 -0.00002 -0.37872 0.00009 182 4ZZ 0.00000 0.00002 0.00002 -0.54382 0.00009 183 4XY 0.03208 -0.31442 -0.27703 -0.00002 0.11059 184 4XZ 0.00000 -0.00003 -0.00002 0.03177 0.00004 185 4YZ 0.00783 0.13880 0.12345 0.00001 -0.00786 186 22 H 1S 0.00000 0.00000 -0.00001 0.21767 0.00004 187 2S 0.00000 0.00000 -0.00001 -0.05424 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.24393 0.00002 189 2S 0.00000 0.00002 0.00001 0.04120 0.00002 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22311 4.28837 4.36076 4.37990 1 1 C 1S -0.19034 0.18104 -0.13468 0.18644 -0.20252 2 2S 1.30307 -0.98138 0.76665 -0.99250 1.24523 3 2PX 0.01587 0.02948 0.00633 -0.02436 0.02512 4 2PY 0.05775 -0.05010 0.03795 -0.02340 -0.15017 5 2PZ -0.00243 -0.11867 0.06639 -0.06853 0.03158 6 3S 0.42715 -0.86344 0.39947 -0.65978 0.31022 7 3PX -0.04825 -0.03739 -0.01644 0.04631 -0.23234 8 3PY -0.06503 0.04967 0.01278 -0.00364 0.07477 9 3PZ 0.06514 0.23159 -0.07159 0.11533 0.35733 10 4XX -0.74233 0.69630 -0.51564 0.70849 -0.78052 11 4YY -0.70210 0.61138 -0.47296 0.63293 -0.97485 12 4ZZ -0.76266 0.75267 -0.54279 0.71405 -0.76640 13 4XY -0.00399 -0.02519 -0.00237 0.01240 -0.02198 14 4XZ 0.01015 -0.01211 0.02128 -0.03392 -0.00279 15 4YZ -0.00259 0.04904 -0.01556 -0.00419 -0.01323 16 2 C 1S -0.10301 -0.11084 0.00690 0.03329 -0.19979 17 2S 0.63218 0.56295 -0.06314 -0.05328 0.75286 18 2PX 0.02044 0.05660 0.00892 0.00104 0.02357 19 2PY 0.04703 -0.03488 0.02491 -0.01997 -0.05245 20 2PZ 0.05374 -0.12199 0.04171 -0.05463 0.08301 21 3S 0.21628 0.58955 -0.18198 -0.07743 1.41570 22 3PX 0.02616 -0.18217 -0.07257 0.08903 0.07497 23 3PY 0.01327 0.05877 0.00193 -0.01321 0.65997 24 3PZ -0.05903 0.21456 0.05947 0.09837 0.04530 25 4XX -0.35801 -0.33486 0.04020 0.04412 -0.69457 26 4YY -0.40596 -0.44939 0.03328 0.11973 -0.64356 27 4ZZ -0.28588 -0.45927 0.10195 0.00847 -0.55298 28 4XY 0.03072 0.04268 -0.02453 0.02966 0.02057 29 4XZ -0.07313 -0.01762 -0.01909 -0.00586 -0.10660 30 4YZ 0.00648 -0.11337 0.04780 -0.03081 0.03355 31 3 C 1S -0.10299 -0.11084 0.00691 0.03337 0.19966 32 2S 0.63280 0.56301 -0.06318 -0.05365 -0.75212 33 2PX 0.02044 0.05659 0.00892 0.00104 -0.02358 34 2PY -0.04704 0.03489 -0.02492 0.01995 -0.05241 35 2PZ 0.05369 -0.12199 0.04170 -0.05464 -0.08301 36 3S 0.21430 0.58940 -0.18210 -0.07792 -1.41492 37 3PX 0.02622 -0.18217 -0.07261 0.08901 -0.07505 38 3PY -0.01210 -0.05870 -0.00187 0.01340 0.65986 39 3PZ -0.05900 0.21455 0.05952 0.09837 -0.04532 40 4XX -0.35818 -0.33486 0.04023 0.04442 0.69407 41 4YY -0.40611 -0.44942 0.03333 0.12000 0.64304 42 4ZZ -0.28610 -0.45927 0.10197 0.00874 0.55245 43 4XY -0.03072 -0.04266 0.02454 -0.02965 0.02059 44 4XZ -0.07300 -0.01762 -0.01907 -0.00584 0.10664 45 4YZ -0.00648 0.11336 -0.04781 0.03083 0.03357 46 4 C 1S -0.19029 0.18104 -0.13467 0.18649 0.20248 47 2S 1.30258 -0.98138 0.76661 -0.99278 -1.24502 48 2PX 0.01593 0.02948 0.00634 -0.02438 -0.02508 49 2PY -0.05779 0.05011 -0.03796 0.02336 -0.15014 50 2PZ -0.00251 -0.11867 0.06639 -0.06852 -0.03162 51 3S 0.42856 -0.86329 0.39950 -0.65989 -0.31023 52 3PX -0.04811 -0.03735 -0.01642 0.04639 0.23229 53 3PY 0.06464 -0.04974 -0.01282 0.00368 0.07478 54 3PZ 0.06444 0.23153 -0.07160 0.11524 -0.35731 55 4XX -0.74221 0.69628 -0.51562 0.70868 0.78036 56 4YY -0.70173 0.61139 -0.47293 0.63315 0.97472 57 4ZZ -0.76235 0.75267 -0.54277 0.71422 0.76628 58 4XY 0.00399 0.02520 0.00236 -0.01240 -0.02200 59 4XZ 0.01010 -0.01209 0.02128 -0.03392 0.00280 60 4YZ 0.00255 -0.04906 0.01557 0.00419 -0.01326 61 5 H 1S 0.07596 -0.05786 0.06028 -0.08989 0.04492 62 2S -0.19392 0.08320 -0.09693 0.16677 -0.26638 63 6 H 1S 0.07591 -0.05786 0.06028 -0.08990 -0.04488 64 2S -0.19371 0.08322 -0.09691 0.16684 0.26634 65 7 C 1S -0.18312 0.10056 0.09058 -0.27586 -0.12014 66 2S 1.20868 -0.54844 -0.32795 1.45175 0.95839 67 2PX 0.05585 -0.00612 -0.00601 0.02187 0.01403 68 2PY 0.07551 -0.05436 0.01796 0.04590 -0.08732 69 2PZ -0.02629 -0.00177 0.03049 -0.09478 -0.02032 70 3S 0.35176 -0.35478 -0.20596 1.13169 0.45467 71 3PX 0.00918 -0.20461 0.06663 0.03527 -0.26318 72 3PY -0.02802 0.09962 -0.20195 -0.04238 -0.02991 73 3PZ -0.08016 0.15644 -0.12825 0.19993 -0.05433 74 4XX -0.75791 0.37129 0.27083 -1.08552 -0.58641 75 4YY -0.66544 0.34398 0.26058 -0.94522 -0.65218 76 4ZZ -0.73941 0.40169 0.32022 -1.06048 -0.53403 77 4XY -0.02144 0.03175 0.01096 -0.03348 -0.03561 78 4XZ 0.03304 -0.05194 0.02880 0.05812 0.01301 79 4YZ -0.00120 -0.01905 0.02273 -0.00513 0.00503 80 8 H 1S 0.08553 -0.01537 -0.08031 0.09935 0.05365 81 2S -0.17928 0.25289 -0.01531 -0.23745 -0.12467 82 9 C 1S -0.18297 0.10057 0.09058 -0.27579 0.12026 83 2S 1.20720 -0.54851 -0.32799 1.45127 -0.95899 84 2PX 0.05559 -0.00614 -0.00602 0.02186 -0.01402 85 2PY -0.07569 0.05435 -0.01797 -0.04593 -0.08730 86 2PZ -0.02621 -0.00176 0.03050 -0.09477 0.02035 87 3S 0.35618 -0.35456 -0.20567 1.13129 -0.45540 88 3PX 0.00701 -0.20477 0.06652 0.03547 0.26319 89 3PY 0.02711 -0.09966 0.20186 0.04243 -0.03003 90 3PZ -0.07754 0.15662 -0.12812 0.19987 0.05419 91 4XX -0.75710 0.37133 0.27085 -1.08521 0.58689 92 4YY -0.66451 0.34402 0.26060 -0.94488 0.65261 93 4ZZ -0.73871 0.40174 0.32023 -1.06020 0.53451 94 4XY 0.02145 -0.03175 -0.01097 0.03346 -0.03563 95 4XZ 0.03280 -0.05196 0.02879 0.05812 -0.01303 96 4YZ 0.00120 0.01904 -0.02274 0.00516 0.00504 97 10 H 1S 0.08549 -0.01537 -0.08031 0.09932 -0.05366 98 2S -0.17849 0.25295 -0.01526 -0.23742 0.12480 99 11 H 1S 0.05964 0.04749 0.00785 -0.02035 -0.08242 100 2S -0.08713 -0.12404 0.01698 0.03335 -0.05234 101 12 H 1S 0.05964 0.04750 0.00786 -0.02033 0.08245 102 2S -0.08683 -0.12401 0.01698 0.03336 0.05224 103 13 C 1S -0.16664 -0.27397 -0.01258 0.03689 0.14555 104 2S 1.05816 1.43482 0.08060 -0.21224 -0.92173 105 2PX -0.00377 0.02895 0.00403 -0.03260 -0.03210 106 2PY -0.02774 -0.00366 -0.00605 0.00002 -0.04599 107 2PZ -0.00007 -0.01928 0.01524 -0.02699 0.00133 108 3S 0.45253 1.16042 0.14624 -0.11281 -0.17962 109 3PX 0.08622 -0.06501 -0.03722 0.07531 -0.10583 110 3PY 0.03796 0.08208 0.05333 -0.01181 -0.05410 111 3PZ -0.04829 0.02895 -0.03542 0.11949 0.31025 112 4XX -0.67036 -1.04073 -0.04517 0.13885 0.58043 113 4YY -0.57861 -0.90588 -0.04677 0.13149 0.66276 114 4ZZ -0.66489 -1.02841 -0.05431 0.14443 0.54413 115 4XY -0.00558 -0.02546 -0.00111 0.01231 0.02343 116 4XZ -0.00030 -0.03212 0.01159 -0.01206 0.02701 117 4YZ 0.00894 0.00801 0.00244 -0.00569 -0.03005 118 14 H 1S 0.06630 0.07178 -0.00420 0.00007 -0.02484 119 2S -0.15150 -0.27591 -0.06138 0.13377 0.20281 120 15 H 1S 0.06813 0.08769 -0.00116 -0.02110 -0.08580 121 2S -0.19207 -0.25762 0.00881 -0.04883 0.15912 122 16 C 1S -0.16667 -0.27398 -0.01259 0.03684 -0.14548 123 2S 1.05898 1.43497 0.08068 -0.21195 0.92139 124 2PX -0.00379 0.02895 0.00403 -0.03259 0.03210 125 2PY 0.02773 0.00366 0.00604 -0.00005 -0.04600 126 2PZ -0.00014 -0.01929 0.01523 -0.02699 -0.00130 127 3S 0.45084 1.16026 0.14615 -0.11261 0.17914 128 3PX 0.08716 -0.06488 -0.03716 0.07530 0.10587 129 3PY -0.03852 -0.08216 -0.05335 0.01185 -0.05402 130 3PZ -0.04849 0.02894 -0.03546 0.11938 -0.31037 131 4XX -0.67064 -1.04080 -0.04522 0.13866 -0.58016 132 4YY -0.57895 -0.90595 -0.04681 0.13126 -0.66252 133 4ZZ -0.66520 -1.02848 -0.05435 0.14424 -0.54387 134 4XY 0.00557 0.02544 0.00111 -0.01229 0.02348 135 4XZ -0.00021 -0.03210 0.01159 -0.01208 -0.02703 136 4YZ -0.00893 -0.00801 -0.00244 0.00568 -0.03009 137 17 H 1S 0.06648 0.07180 -0.00420 0.00007 0.02482 138 2S -0.15157 -0.27592 -0.06140 0.13370 -0.20279 139 18 H 1S 0.06814 0.08769 -0.00115 -0.02107 0.08580 140 2S -0.19236 -0.25768 0.00879 -0.04888 -0.15902 141 19 O 1S -0.03098 0.02754 0.08773 0.05966 0.09831 142 2S -0.07765 0.07142 -0.03065 0.03479 0.08386 143 2PX 0.04500 -0.03055 -0.04021 0.03318 0.03979 144 2PY -0.01111 0.00972 0.06795 0.05894 0.05575 145 2PZ -0.01360 0.00788 0.01264 -0.02925 -0.01994 146 3S 0.52760 -0.50736 -0.92896 -0.87284 -1.11614 147 3PX 0.01510 -0.04604 -0.04694 -0.07125 -0.00070 148 3PY 0.17080 -0.13659 0.07222 -0.02224 -0.12706 149 3PZ -0.07543 0.05803 0.05940 -0.04047 0.01699 150 4XX -0.04662 0.05021 0.32258 0.29639 0.36361 151 4YY -0.09604 0.09531 0.51931 0.26081 0.33350 152 4ZZ -0.07016 0.06957 0.22713 0.23757 0.36649 153 4XY 0.04617 -0.04977 -0.18210 -0.03609 0.02551 154 4XZ -0.08241 0.05304 -0.02575 -0.12289 -0.04391 155 4YZ -0.04648 0.03488 0.07193 -0.03690 -0.02138 156 20 O 1S -0.03037 0.02759 0.08775 0.05961 -0.09837 157 2S -0.07668 0.07150 -0.03061 0.03472 -0.08393 158 2PX 0.04507 -0.03053 -0.04020 0.03316 -0.03982 159 2PY 0.01087 -0.00974 -0.06795 -0.05890 0.05578 160 2PZ -0.01366 0.00787 0.01262 -0.02924 0.01997 161 3S 0.51919 -0.50800 -0.92933 -0.87215 1.11697 162 3PX 0.01377 -0.04615 -0.04700 -0.07121 0.00080 163 3PY -0.16946 0.13668 -0.07215 0.02216 -0.12714 164 3PZ -0.07451 0.05811 0.05944 -0.04049 -0.01704 165 4XX -0.04490 0.05035 0.32264 0.29620 -0.36383 166 4YY -0.09416 0.09548 0.51941 0.26061 -0.33371 167 4ZZ -0.06809 0.06973 0.22720 0.23737 -0.36671 168 4XY -0.04594 0.04978 0.18211 0.03610 0.02551 169 4XZ -0.08204 0.05307 -0.02571 -0.12286 0.04396 170 4YZ 0.04629 -0.03489 -0.07189 0.03690 -0.02140 171 21 C 1S 0.06786 -0.06138 -0.42862 -0.17069 0.00002 172 2S -0.26751 0.31238 2.39259 1.13138 -0.00017 173 2PX -0.01373 -0.00849 -0.14973 -0.07004 0.00000 174 2PY 0.00004 0.00000 0.00001 0.00000 -0.00601 175 2PZ 0.00851 -0.01773 0.07126 0.00905 0.00000 176 3S -0.74308 0.52693 2.26346 0.82182 -0.00018 177 3PX -0.18673 0.12174 0.01981 -0.02612 -0.00001 178 3PY 0.00027 0.00002 0.00002 -0.00005 -0.17735 179 3PZ 0.13632 0.02832 -0.14157 0.17695 -0.00002 180 4XX 0.20196 -0.22609 -1.67874 -0.75748 0.00011 181 4YY 0.24021 -0.23779 -1.86089 -0.78516 0.00012 182 4ZZ 0.23532 -0.22894 -1.60922 -0.67914 0.00009 183 4XY -0.00008 -0.00001 0.00000 0.00001 0.03134 184 4XZ 0.03820 -0.01921 0.03401 0.05071 -0.00001 185 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.01150 186 22 H 1S 0.02022 0.01060 0.05892 0.05652 0.00000 187 2S 0.08297 -0.03976 -0.53082 -0.14940 0.00003 188 23 H 1S 0.00293 -0.00864 0.09799 0.01490 0.00000 189 2S 0.05663 -0.11187 -0.43833 -0.26354 0.00003 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87095 1 1 C 1S 0.01485 -0.22770 -0.18752 -0.02364 2 2S -0.07494 1.10165 0.87609 0.19530 3 2PX 0.03169 -0.02200 -0.00766 -0.03083 4 2PY -0.08346 -0.08455 -0.07768 0.04056 5 2PZ -0.11332 0.12291 0.10411 0.02171 6 3S -0.55752 2.39776 1.65073 2.53668 7 3PX -0.04398 0.12168 0.00206 0.46808 8 3PY 0.08331 0.40542 0.52393 0.14029 9 3PZ 0.18038 -0.68158 -0.22427 -1.21916 10 4XX 0.06748 -0.82478 -0.66258 -0.08838 11 4YY 0.09256 -1.03220 -0.86147 -0.19235 12 4ZZ 0.16993 -0.87000 -0.71323 -0.20346 13 4XY -0.02652 0.03948 -0.02521 0.04575 14 4XZ -0.03535 0.02944 0.03318 0.02866 15 4YZ 0.13440 -0.09300 -0.08395 -0.13414 16 2 C 1S -0.32489 0.08610 0.02296 0.39277 17 2S 1.72544 -0.30516 -0.55028 -0.87387 18 2PX 0.00028 -0.02471 -0.00169 -0.04537 19 2PY -0.10203 0.06428 0.03231 0.21923 20 2PZ -0.01360 0.08250 0.04367 0.00578 21 3S 2.16736 -0.90252 -0.12126 -5.51905 22 3PX -0.01949 0.15430 -0.31101 0.05247 23 3PY 0.23893 -0.30465 -0.00220 -2.02328 24 3PZ -0.10246 -0.27114 0.03781 -0.03715 25 4XX -1.23462 0.21724 0.24269 1.19481 26 4YY -1.24384 0.31265 0.19363 1.21159 27 4ZZ -1.34412 0.40327 0.32806 1.30170 28 4XY -0.03541 -0.04848 -0.05221 0.04596 29 4XZ 0.10949 0.03195 -0.03955 -0.05684 30 4YZ -0.01718 0.10896 0.02981 0.00118 31 3 C 1S -0.32499 -0.08609 -0.02304 -0.39277 32 2S 1.72569 0.30512 0.55070 0.87374 33 2PX 0.00028 0.02469 0.00171 0.04530 34 2PY 0.10205 0.06428 0.03233 0.21922 35 2PZ -0.01355 -0.08249 -0.04366 -0.00577 36 3S 2.16803 0.90247 0.12170 5.51932 37 3PX -0.01952 -0.15424 0.31108 -0.05231 38 3PY -0.23914 -0.30465 -0.00222 -2.02324 39 3PZ -0.10250 0.27107 -0.03782 0.03692 40 4XX -1.23492 -0.21719 -0.24300 -1.19474 41 4YY -1.24412 -0.31265 -0.19393 -1.21157 42 4ZZ -1.34435 -0.40323 -0.32837 -1.30167 43 4XY 0.03540 -0.04847 -0.05221 0.04595 44 4XZ 0.10944 -0.03197 0.03954 0.05687 45 4YZ 0.01719 0.10897 0.02984 0.00120 46 4 C 1S 0.01473 0.22771 0.18754 0.02363 47 2S -0.07429 -1.10170 -0.87614 -0.19530 48 2PX 0.03169 0.02201 0.00767 0.03082 49 2PY 0.08355 -0.08454 -0.07765 0.04056 50 2PZ -0.11328 -0.12293 -0.10415 -0.02170 51 3S -0.55704 -2.39775 -1.65092 -2.53666 52 3PX -0.04403 -0.12171 -0.00213 -0.46805 53 3PY -0.08349 0.40537 0.52390 0.14011 54 3PZ 0.18046 0.68161 0.22438 1.21917 55 4XX 0.06703 0.82481 0.66264 0.08837 56 4YY 0.09204 1.03226 0.86153 0.19236 57 4ZZ 0.16949 0.87003 0.71328 0.20343 58 4XY 0.02653 0.03945 -0.02523 0.04574 59 4XZ -0.03533 -0.02943 -0.03319 -0.02863 60 4YZ -0.13440 -0.09299 -0.08397 -0.13415 61 5 H 1S 0.02601 0.05784 0.05290 0.00954 62 2S 0.00590 -0.03001 -0.10346 0.20093 63 6 H 1S 0.02604 -0.05784 -0.05290 -0.00953 64 2S 0.00578 0.03002 0.10347 -0.20092 65 7 C 1S 0.03355 -0.04659 0.31061 -0.18578 66 2S 0.05318 0.23172 -1.25865 0.07128 67 2PX 0.01413 -0.00468 0.00586 -0.07542 68 2PY 0.01683 -0.02112 0.14752 -0.04651 69 2PZ 0.00966 0.02963 0.10664 -0.04507 70 3S -0.59243 0.11329 -3.68943 4.80589 71 3PX 0.01185 0.53490 0.13457 -0.43912 72 3PY 0.09410 -0.21269 -0.93524 1.07427 73 3PZ -0.24082 -0.51673 -0.73568 1.72951 74 4XX 0.03740 -0.17799 1.10332 -0.39260 75 4YY 0.07336 -0.23351 1.31685 -0.58792 76 4ZZ 0.07161 -0.17565 1.09334 -0.47049 77 4XY 0.02966 -0.01088 -0.00411 0.00301 78 4XZ -0.01267 0.05356 -0.02105 -0.01955 79 4YZ 0.01694 0.02536 -0.05676 0.02250 80 8 H 1S 0.02198 -0.08371 -0.05170 -0.00400 81 2S -0.00231 -0.33551 0.08722 0.23159 82 9 C 1S 0.03358 0.04659 -0.31065 0.18579 83 2S 0.05318 -0.23168 1.25883 -0.07119 84 2PX 0.01409 0.00468 -0.00587 0.07539 85 2PY -0.01683 -0.02112 0.14751 -0.04653 86 2PZ 0.00968 -0.02965 -0.10662 0.04506 87 3S -0.59255 -0.11328 3.68971 -4.80621 88 3PX 0.01154 -0.53494 -0.13455 0.43912 89 3PY -0.09401 -0.21275 -0.93526 1.07445 90 3PZ -0.24077 0.51675 0.73553 -1.72947 91 4XX 0.03744 0.17795 -1.10348 0.39255 92 4YY 0.07344 0.23349 -1.31698 0.58791 93 4ZZ 0.07166 0.17563 -1.09351 0.47050 94 4XY -0.02966 -0.01087 -0.00411 0.00299 95 4XZ -0.01271 -0.05356 0.02105 0.01954 96 4YZ -0.01693 0.02538 -0.05679 0.02250 97 10 H 1S 0.02199 0.08372 0.05169 0.00399 98 2S -0.00226 0.33552 -0.08732 -0.23157 99 11 H 1S 0.06099 0.02979 0.02734 0.05774 100 2S -0.29865 -0.01813 -0.01175 0.08150 101 12 H 1S 0.06097 -0.02980 -0.02732 -0.05777 102 2S -0.29864 0.01812 0.01168 -0.08156 103 13 C 1S 0.15483 -0.29141 0.11662 0.17101 104 2S -0.79084 1.32785 -0.58139 -0.43147 105 2PX -0.05393 0.05424 -0.04243 0.02025 106 2PY 0.02486 0.05015 -0.01611 0.00946 107 2PZ 0.05703 -0.03211 0.00605 0.00108 108 3S -1.21234 2.29874 -1.01393 -3.92813 109 3PX 0.17614 -0.15608 0.15132 0.65363 110 3PY -0.10621 -0.32367 0.04777 0.64195 111 3PZ -0.15420 -0.00268 0.05635 -0.74949 112 4XX 0.63441 -1.02473 0.43306 0.51978 113 4YY 0.53322 -1.17946 0.50580 0.59558 114 4ZZ 0.65518 -1.01250 0.42354 0.54991 115 4XY -0.08111 0.00042 -0.03831 -0.09695 116 4XZ -0.08051 -0.02239 -0.03039 -0.06910 117 4YZ 0.07656 -0.02104 -0.00167 0.09883 118 14 H 1S -0.01554 -0.01870 0.01554 0.11007 119 2S 0.16928 -0.32372 0.21110 0.09263 120 15 H 1S -0.00548 0.02202 -0.00317 0.13585 121 2S 0.14797 -0.27659 0.04654 0.15715 122 16 C 1S 0.15493 0.29139 -0.11659 -0.17101 123 2S -0.79134 -1.32778 0.58126 0.43148 124 2PX -0.05395 -0.05424 0.04241 -0.02025 125 2PY -0.02485 0.05014 -0.01610 0.00945 126 2PZ 0.05703 0.03210 -0.00605 -0.00108 127 3S -1.21273 -2.29867 1.01361 3.92811 128 3PX 0.17614 0.15609 -0.15124 -0.65369 129 3PY 0.10619 -0.32363 0.04777 0.64182 130 3PZ -0.15407 0.00267 -0.05636 0.74958 131 4XX 0.63474 1.02467 -0.43293 -0.51976 132 4YY 0.53365 1.17941 -0.50569 -0.59563 133 4ZZ 0.65550 1.01244 -0.42340 -0.54990 134 4XY 0.08113 0.00039 -0.03829 -0.09695 135 4XZ -0.08048 0.02239 0.03037 0.06908 136 4YZ -0.07657 -0.02102 -0.00169 0.09883 137 17 H 1S -0.01555 0.01870 -0.01553 -0.11007 138 2S 0.16940 0.32372 -0.21103 -0.09261 139 18 H 1S -0.00552 -0.02202 0.00317 -0.13585 140 2S 0.14803 0.27659 -0.04654 -0.15715 141 19 O 1S -0.05018 0.00616 -0.07061 0.14313 142 2S -0.11596 -0.04404 -0.10896 0.38784 143 2PX -0.01286 0.02066 -0.03438 0.04987 144 2PY -0.01936 0.01531 -0.04153 0.05878 145 2PZ 0.01893 0.00465 0.03697 -0.02491 146 3S 0.80803 0.22465 1.35906 -2.85316 147 3PX 0.10605 0.10672 0.14820 -0.66253 148 3PY 0.15826 0.03390 0.16456 -0.41685 149 3PZ -0.09113 -0.11114 -0.05957 0.29677 150 4XX -0.14943 0.06128 -0.26269 0.37543 151 4YY -0.12377 0.02446 -0.25067 0.46336 152 4ZZ -0.18373 0.04010 -0.27995 0.50517 153 4XY -0.01554 0.02518 -0.05487 -0.03118 154 4XZ -0.01553 -0.02932 0.11927 0.01065 155 4YZ 0.00833 -0.02747 0.03854 0.01414 156 20 O 1S -0.05011 -0.00616 0.07061 -0.14314 157 2S -0.11584 0.04406 0.10896 -0.38788 158 2PX -0.01283 -0.02066 0.03438 -0.04986 159 2PY 0.01932 0.01531 -0.04153 0.05879 160 2PZ 0.01893 -0.00465 -0.03698 0.02493 161 3S 0.80712 -0.22478 -1.35915 2.85338 162 3PX 0.10592 -0.10673 -0.14820 0.66254 163 3PY -0.15811 0.03390 0.16455 -0.41690 164 3PZ -0.09106 0.11114 0.05960 -0.29686 165 4XX -0.14922 -0.06126 0.26271 -0.37547 166 4YY -0.12353 -0.02443 0.25067 -0.46336 167 4ZZ -0.18348 -0.04007 0.27997 -0.50520 168 4XY 0.01556 0.02519 -0.05486 -0.03118 169 4XZ -0.01549 0.02933 -0.11929 -0.01066 170 4YZ -0.00834 -0.02747 0.03855 0.01414 171 21 C 1S -0.04514 -0.00001 -0.00001 -0.00001 172 2S 0.21428 0.00004 0.00004 0.00003 173 2PX -0.05543 0.00000 0.00000 -0.00002 174 2PY 0.00000 0.00105 0.02509 -0.05382 175 2PZ 0.00666 0.00000 0.00000 -0.00001 176 3S -0.03230 0.00007 0.00005 -0.00003 177 3PX -0.02954 0.00002 0.00001 0.00001 178 3PY 0.00003 -0.06124 0.10476 -0.04679 179 3PZ 0.10199 0.00000 -0.00001 0.00006 180 4XX -0.18199 -0.00003 -0.00003 -0.00003 181 4YY -0.15439 -0.00003 -0.00002 -0.00003 182 4ZZ -0.17167 -0.00003 -0.00003 -0.00003 183 4XY -0.00001 -0.00814 -0.02062 0.02148 184 4XZ -0.00265 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.01136 -0.00286 -0.00294 186 22 H 1S 0.04392 0.00000 0.00000 0.00001 187 2S -0.00085 0.00000 -0.00001 0.00002 188 23 H 1S 0.01821 0.00000 0.00000 0.00000 189 2S -0.07044 -0.00001 0.00000 -0.00003 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX -0.00140 0.00252 0.35515 4 2PY 0.00096 0.00036 -0.00139 0.41443 5 2PZ -0.00131 -0.00543 -0.03125 0.00023 0.40212 6 3S -0.15830 0.24228 0.00291 0.01317 0.04226 7 3PX 0.00113 -0.00315 0.21933 -0.01072 0.03526 8 3PY 0.00251 -0.01345 -0.02696 0.13648 -0.00083 9 3PZ -0.00982 0.03047 0.04208 -0.01216 0.12272 10 4XX -0.01240 -0.01304 0.00071 -0.00285 0.00347 11 4YY -0.01693 -0.00310 0.00128 0.01322 0.00403 12 4ZZ -0.01781 -0.00166 -0.00663 -0.01343 -0.00166 13 4XY -0.00134 0.00254 -0.00125 -0.00159 0.00728 14 4XZ 0.00350 -0.00743 -0.00287 0.00739 -0.00687 15 4YZ 0.00175 -0.00281 0.00873 0.00073 -0.01435 16 2 C 1S 0.01820 -0.03656 -0.01017 0.03659 0.07344 17 2S -0.03388 0.06338 0.01982 -0.07635 -0.14774 18 2PX 0.01248 -0.02889 0.18250 0.00837 0.12423 19 2PY -0.03914 0.07809 -0.00826 -0.05064 -0.15362 20 2PZ -0.06920 0.14402 0.15743 -0.15688 -0.18246 21 3S -0.01204 0.03990 0.00233 -0.05278 -0.16228 22 3PX -0.00123 0.00105 0.13404 -0.00030 0.05751 23 3PY -0.01122 0.02913 -0.01794 -0.00610 -0.06277 24 3PZ -0.01450 0.03846 0.08769 -0.07190 -0.04942 25 4XX 0.00275 -0.00570 -0.00647 0.00276 0.00709 26 4YY 0.00162 -0.00337 -0.00018 0.01232 0.00174 27 4ZZ -0.00434 0.00759 0.00511 -0.00900 0.00395 28 4XY 0.00115 -0.00233 0.00459 -0.00024 0.00387 29 4XZ 0.00133 -0.00236 0.01199 0.00174 0.00221 30 4YZ -0.00435 0.00871 0.00393 0.00305 -0.00980 31 3 C 1S -0.00341 0.00805 0.00518 0.01241 -0.00307 32 2S 0.00799 -0.01931 -0.01249 -0.03302 0.00919 33 2PX -0.00013 -0.00050 -0.02109 -0.00144 -0.00883 34 2PY -0.01143 0.02691 0.00683 0.03368 -0.00518 35 2PZ 0.00945 -0.03038 -0.01521 -0.03576 0.01473 36 3S 0.00706 -0.01922 -0.03006 -0.02492 0.04787 37 3PX -0.00155 0.00071 -0.03301 0.01267 -0.01349 38 3PY -0.00344 0.00954 0.01632 -0.00508 -0.00176 39 3PZ 0.00614 -0.01691 -0.02827 -0.02794 0.01867 40 4XX 0.00018 -0.00032 0.00004 -0.00146 0.00054 41 4YY -0.00185 0.00428 -0.00018 0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 0.00229 -0.00349 0.00131 43 4XY -0.00017 0.00048 -0.00264 0.00132 -0.00153 44 4XZ -0.00043 0.00068 0.00707 0.00076 0.00333 45 4YZ 0.00123 -0.00226 -0.00036 -0.00717 0.00061 46 4 C 1S 0.01657 -0.03200 -0.00531 -0.07761 -0.00242 47 2S -0.03200 0.05429 0.00507 0.16009 0.00890 48 2PX -0.00532 0.00509 0.15913 0.00480 0.06115 49 2PY 0.07761 -0.16009 -0.00474 -0.31360 -0.00717 50 2PZ -0.00241 0.00889 0.06114 0.00715 0.03632 51 3S -0.00528 0.03319 0.06255 0.12723 -0.01566 52 3PX -0.00336 0.00532 0.10963 -0.00898 0.03494 53 3PY 0.01369 -0.04242 -0.01072 -0.09234 -0.00475 54 3PZ 0.00238 -0.01064 0.02031 0.02058 0.04579 55 4XX 0.00227 -0.00499 -0.00125 -0.00696 0.00063 56 4YY -0.00698 0.01226 -0.00003 0.00598 -0.00110 57 4ZZ 0.00297 -0.00672 -0.00035 -0.01109 -0.00035 58 4XY -0.00004 0.00009 -0.01330 0.00061 0.00048 59 4XZ -0.00043 0.00120 0.00055 0.00204 0.00043 60 4YZ 0.00025 0.00026 0.00001 0.00122 -0.01310 61 5 H 1S -0.06047 0.11437 -0.10768 -0.13134 0.20428 62 2S -0.01307 0.02613 -0.10362 -0.11576 0.18743 63 6 H 1S 0.01228 -0.02561 0.00303 -0.04306 -0.02281 64 2S 0.01413 -0.02480 0.01688 -0.08409 -0.04849 65 7 C 1S -0.00147 0.00123 -0.00411 0.00076 -0.00342 66 2S 0.00106 -0.00455 0.01445 -0.00061 0.01439 67 2PX 0.00434 -0.01454 0.01847 -0.00451 0.02131 68 2PY -0.00049 0.00143 -0.00664 0.00325 -0.00218 69 2PZ 0.00469 -0.01529 0.00157 -0.00047 0.01565 70 3S 0.00628 0.00377 0.02069 -0.00929 -0.00713 71 3PX 0.00386 -0.01646 0.02050 -0.00477 0.03438 72 3PY -0.00121 0.01053 0.00788 -0.00272 -0.01736 73 3PZ 0.00700 -0.00538 0.00982 -0.00210 -0.00169 74 4XX -0.00017 0.00025 -0.00359 0.00040 -0.00053 75 4YY -0.00029 -0.00008 0.00185 0.00028 0.00138 76 4ZZ -0.00095 0.00042 -0.00117 0.00018 -0.00155 77 4XY 0.00007 0.00026 0.00515 -0.00108 0.00182 78 4XZ -0.00034 0.00041 -0.00639 0.00051 -0.00302 79 4YZ -0.00007 0.00025 0.00503 -0.00085 0.00227 80 8 H 1S -0.00109 0.00302 0.02316 -0.00384 0.00499 81 2S -0.00149 0.00769 0.03343 -0.00294 -0.00291 82 9 C 1S -0.00081 0.00203 -0.00962 0.00215 -0.00592 83 2S 0.00108 -0.00181 0.02495 -0.00412 0.01178 84 2PX 0.00283 -0.00629 0.07961 -0.01585 0.04181 85 2PY -0.00030 0.00018 0.00869 -0.00475 0.00047 86 2PZ 0.00256 -0.00486 0.07391 -0.01328 0.03684 87 3S 0.00322 -0.01717 0.02583 -0.00652 0.04043 88 3PX 0.00175 -0.00019 0.07628 -0.02019 0.03052 89 3PY -0.00071 0.00701 0.03392 -0.00773 0.00101 90 3PZ 0.00133 -0.00757 0.04357 -0.00502 0.03446 91 4XX -0.00011 0.00030 0.00113 -0.00025 0.00034 92 4YY -0.00013 0.00012 0.00060 0.00051 0.00067 93 4ZZ -0.00033 0.00043 -0.00323 0.00056 -0.00212 94 4XY -0.00019 0.00064 -0.00062 0.00022 -0.00096 95 4XZ -0.00001 0.00032 -0.00079 -0.00004 -0.00078 96 4YZ -0.00005 0.00062 0.00010 0.00000 -0.00077 97 10 H 1S -0.00026 -0.00090 -0.01477 0.00167 -0.00642 98 2S -0.00046 -0.00318 -0.04093 0.01069 -0.01043 99 11 H 1S -0.00834 0.01854 0.00155 0.03521 -0.00164 100 2S -0.01169 0.02553 -0.00348 0.06912 -0.01169 101 12 H 1S 0.01202 -0.02505 0.00096 0.03529 0.02659 102 2S 0.01331 -0.02557 0.00975 0.07177 0.04540 103 13 C 1S -0.00268 0.00518 0.00449 0.00369 -0.00385 104 2S 0.00477 -0.00902 -0.01318 -0.00692 0.00530 105 2PX -0.00575 0.00900 0.01475 0.01711 -0.00024 106 2PY -0.00392 0.00924 -0.01091 -0.01170 -0.02808 107 2PZ 0.00545 -0.01011 -0.01766 -0.01848 -0.00079 108 3S 0.01276 -0.02471 -0.01193 -0.02743 0.02149 109 3PX -0.00401 0.00652 0.00232 0.02113 0.00157 110 3PY -0.00322 0.00783 -0.02237 -0.00754 -0.02812 111 3PZ 0.00300 -0.00543 0.00004 -0.01411 0.00023 112 4XX -0.00003 0.00016 0.00104 -0.00096 0.00004 113 4YY -0.00013 0.00028 -0.00171 0.00189 0.00034 114 4ZZ -0.00007 -0.00015 0.00005 -0.00125 -0.00056 115 4XY 0.00012 -0.00054 0.00063 -0.00033 0.00079 116 4XZ -0.00034 0.00061 0.00073 0.00126 0.00052 117 4YZ -0.00016 0.00069 0.00022 -0.00093 -0.00099 118 14 H 1S -0.00055 0.00024 -0.00220 0.00239 -0.00167 119 2S -0.00112 0.00004 0.00425 0.00404 0.00328 120 15 H 1S -0.00129 0.00194 0.00672 -0.00025 -0.00058 121 2S -0.00201 0.00358 0.02593 -0.00482 0.00549 122 16 C 1S -0.00306 0.00583 0.00800 -0.00176 -0.01006 123 2S 0.00645 -0.01548 -0.01868 0.00610 0.02653 124 2PX -0.00664 0.01796 -0.01459 -0.00155 -0.04034 125 2PY -0.00145 0.00334 0.00706 0.00385 -0.00505 126 2PZ 0.01299 -0.03365 -0.02311 0.01219 0.03950 127 3S 0.00807 -0.01543 -0.07165 -0.00865 0.03254 128 3PX -0.00507 0.01254 -0.00726 0.01112 -0.03981 129 3PY -0.00350 0.00783 0.01742 0.00438 -0.01674 130 3PZ 0.00772 -0.01716 -0.00501 0.00144 0.02931 131 4XX 0.00040 -0.00111 -0.00870 0.00081 -0.00240 132 4YY 0.00066 -0.00161 -0.00031 0.00172 0.00373 133 4ZZ -0.00193 0.00383 0.00968 -0.00408 -0.00456 134 4XY 0.00036 -0.00095 0.00075 0.00158 0.00273 135 4XZ 0.00028 -0.00057 -0.00042 0.00099 0.00335 136 4YZ -0.00043 0.00131 -0.00132 -0.00070 -0.00275 137 17 H 1S -0.00765 0.01861 0.02816 -0.01506 -0.01740 138 2S -0.01117 0.02682 0.07206 -0.02254 -0.02835 139 18 H 1S 0.00146 -0.00211 -0.03905 0.00246 -0.01315 140 2S 0.00149 -0.00233 -0.03687 -0.00133 -0.01424 141 19 O 1S -0.00016 0.00196 -0.00628 -0.00032 -0.00258 142 2S 0.00099 -0.00335 0.01490 0.00050 0.00319 143 2PX 0.00076 -0.01200 0.02456 0.00146 0.00916 144 2PY 0.00049 -0.00001 0.00756 -0.00365 0.00455 145 2PZ -0.00063 -0.01548 0.01403 0.00533 -0.00171 146 3S -0.00251 -0.00867 0.03775 0.00003 0.02600 147 3PX -0.00044 -0.00850 0.01225 0.00192 0.00782 148 3PY -0.00028 -0.00156 0.01626 -0.00301 0.01028 149 3PZ -0.00024 -0.00918 0.00683 0.00427 -0.00549 150 4XX 0.00010 -0.00042 -0.00075 0.00008 -0.00040 151 4YY -0.00004 0.00018 0.00183 -0.00015 -0.00016 152 4ZZ -0.00011 0.00126 -0.00155 -0.00018 -0.00168 153 4XY 0.00000 -0.00055 0.00050 0.00025 0.00059 154 4XZ -0.00013 0.00040 -0.00269 0.00003 -0.00094 155 4YZ 0.00002 -0.00061 0.00133 0.00015 0.00007 156 20 O 1S 0.00017 -0.00032 0.00064 0.00007 0.00055 157 2S 0.00030 -0.00040 -0.00314 0.00067 -0.00034 158 2PX -0.00062 -0.00050 -0.02007 0.00058 -0.01189 159 2PY -0.00034 0.00148 -0.00167 0.00222 0.00109 160 2PZ -0.00118 0.00070 -0.02971 0.00332 -0.01573 161 3S -0.00277 0.00563 0.00737 -0.00386 -0.00662 162 3PX -0.00096 0.00147 -0.01782 0.00060 -0.01388 163 3PY 0.00088 -0.00020 -0.00990 0.00307 -0.00115 164 3PZ -0.00123 0.00051 -0.03368 0.00485 -0.01599 165 4XX 0.00038 -0.00036 0.00242 -0.00028 0.00143 166 4YY 0.00014 -0.00032 0.00037 0.00024 0.00065 167 4ZZ 0.00034 -0.00016 -0.00314 0.00064 -0.00098 168 4XY 0.00004 -0.00003 0.00089 -0.00007 0.00058 169 4XZ 0.00003 -0.00005 -0.00067 0.00015 -0.00021 170 4YZ 0.00007 0.00007 0.00048 -0.00010 0.00010 171 21 C 1S -0.00021 0.00037 -0.00255 0.00074 -0.00130 172 2S 0.00045 -0.00093 0.01070 -0.00231 0.00345 173 2PX 0.00019 0.00090 0.00184 -0.00183 -0.00043 174 2PY -0.00002 -0.00104 0.01261 -0.00063 0.00513 175 2PZ 0.00044 0.00038 0.00406 0.00065 -0.00103 176 3S 0.00163 -0.00175 0.00664 -0.00142 0.00527 177 3PX 0.00074 -0.00010 -0.02492 0.00074 -0.00664 178 3PY 0.00013 -0.00005 0.01587 -0.00147 0.00357 179 3PZ 0.00020 -0.00051 0.00433 0.00234 -0.00296 180 4XX -0.00009 -0.00044 -0.00044 0.00025 -0.00041 181 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 -0.00040 0.00004 -0.00036 183 4XY 0.00002 0.00011 -0.00120 0.00009 -0.00047 184 4XZ -0.00017 -0.00039 -0.00042 0.00028 -0.00030 185 4YZ 0.00001 0.00058 -0.00206 -0.00005 -0.00072 186 22 H 1S -0.00043 -0.00223 -0.00288 0.00129 -0.00121 187 2S -0.00064 -0.00290 -0.02267 0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 0.00436 -0.00073 0.00111 189 2S 0.00031 0.00287 -0.01399 -0.00266 -0.00045 6 7 8 9 10 6 3S 0.23665 7 3PX 0.00653 0.14682 8 3PY 0.00804 -0.02135 0.05806 9 3PZ 0.02201 0.04331 -0.01311 0.05818 10 4XX -0.00858 0.00095 -0.00047 0.00024 0.00073 11 4YY -0.00280 0.00122 0.00303 0.00086 0.00012 12 4ZZ 0.00017 -0.00369 -0.00273 -0.00117 0.00023 13 4XY 0.00508 0.00039 0.00047 0.00152 -0.00013 14 4XZ -0.00603 -0.00244 0.00263 -0.00329 0.00011 15 4YZ -0.00535 0.00323 -0.00013 -0.00261 -0.00002 16 2 C 1S 0.00947 0.00716 0.00664 0.00572 0.00197 17 2S 0.01599 -0.00750 -0.01372 -0.03328 -0.00391 18 2PX -0.01396 0.12105 -0.00595 0.06024 0.00460 19 2PY 0.09103 -0.02349 0.00957 -0.05155 -0.00268 20 2PZ 0.06288 0.07217 -0.08828 -0.01035 -0.00489 21 3S -0.02057 -0.01949 -0.00712 -0.03123 -0.00338 22 3PX -0.00534 0.08767 -0.01720 0.03953 0.00206 23 3PY 0.01666 -0.01808 0.00191 -0.01564 -0.00127 24 3PZ 0.00407 0.04372 -0.04173 0.00713 -0.00047 25 4XX -0.00163 -0.00328 0.00219 0.00056 0.00031 26 4YY -0.00546 -0.00019 0.00297 0.00071 -0.00004 27 4ZZ 0.00806 0.00416 -0.00397 0.00238 -0.00013 28 4XY -0.00182 0.00308 0.00027 0.00168 0.00014 29 4XZ -0.00125 0.00835 -0.00080 0.00240 0.00008 30 4YZ 0.00542 0.00080 -0.00012 -0.00183 -0.00041 31 3 C 1S -0.00219 -0.00079 0.00504 0.00764 -0.00014 32 2S -0.01800 -0.00485 -0.01555 -0.00396 0.00036 33 2PX 0.00516 -0.02906 0.01319 -0.01655 -0.00090 34 2PY 0.08499 -0.00006 0.04883 0.00308 -0.00028 35 2PZ 0.04252 0.00316 0.01168 -0.04323 -0.00089 36 3S -0.00699 -0.00547 -0.01195 0.00647 0.00071 37 3PX 0.02003 -0.02961 0.02142 -0.02113 -0.00118 38 3PY 0.02323 0.00540 0.00733 0.00345 0.00002 39 3PZ 0.02045 -0.01332 0.00760 -0.02030 -0.00014 40 4XX -0.00182 0.00032 -0.00178 0.00101 0.00010 41 4YY 0.00642 -0.00066 0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 0.00170 -0.00134 -0.00003 0.00002 43 4XY 0.00039 -0.00147 0.00021 -0.00093 -0.00005 44 4XZ 0.00340 0.00530 0.00078 0.00191 -0.00005 45 4YZ -0.00410 -0.00031 -0.00249 0.00173 0.00020 46 4 C 1S -0.00528 -0.00336 -0.01369 0.00238 0.00227 47 2S 0.03319 0.00532 0.04243 -0.01063 -0.00499 48 2PX 0.06257 0.10963 0.01075 0.02031 -0.00126 49 2PY -0.12722 0.00900 -0.09233 -0.02059 0.00696 50 2PZ -0.01567 0.03494 0.00475 0.04579 0.00063 51 3S -0.00851 0.03448 0.01715 0.00084 -0.00356 52 3PX 0.03448 0.07523 0.00230 0.01981 -0.00082 53 3PY -0.01714 -0.00229 -0.01732 -0.01293 0.00164 54 3PZ 0.00084 0.01981 0.01293 0.01830 0.00020 55 4XX -0.00356 -0.00081 -0.00164 0.00021 0.00030 56 4YY 0.01149 -0.00057 0.00273 0.00085 -0.00045 57 4ZZ -0.00851 0.00037 -0.00483 0.00040 0.00033 58 4XY 0.00173 -0.00840 0.00184 -0.00254 -0.00007 59 4XZ 0.00212 0.00081 0.00050 0.00078 0.00002 60 4YZ -0.00433 -0.00212 -0.00016 -0.00298 -0.00010 61 5 H 1S 0.11163 -0.03751 -0.03855 0.06087 -0.00203 62 2S 0.05136 -0.03641 -0.02570 0.04161 0.00088 63 6 H 1S -0.06018 -0.00165 -0.01990 0.00236 0.00081 64 2S -0.06560 0.00208 -0.03591 0.00209 0.00147 65 7 C 1S 0.00180 -0.00602 0.00355 -0.00326 -0.00073 66 2S -0.00136 0.01485 -0.00374 0.01037 0.00068 67 2PX 0.02215 0.02982 0.00268 0.00666 -0.00075 68 2PY -0.01123 -0.01357 0.00680 -0.00130 -0.00005 69 2PZ 0.00471 0.01379 0.00870 0.01234 -0.00027 70 3S 0.00523 0.02069 -0.00411 0.01025 0.00014 71 3PX 0.01598 0.02877 0.00352 0.01176 0.00002 72 3PY 0.00057 -0.00180 -0.00221 -0.00331 -0.00001 73 3PZ 0.00406 0.01373 0.00167 0.00581 -0.00049 74 4XX -0.00201 -0.00154 0.00031 0.00088 -0.00008 75 4YY -0.00025 0.00116 -0.00011 0.00057 0.00000 76 4ZZ 0.00264 -0.00164 0.00033 -0.00229 0.00003 77 4XY -0.00148 0.00405 -0.00142 0.00286 0.00001 78 4XZ -0.00013 -0.00434 0.00108 -0.00204 -0.00014 79 4YZ 0.00005 0.00456 -0.00177 0.00225 0.00004 80 8 H 1S 0.00796 0.01781 -0.01074 0.00167 0.00048 81 2S 0.00756 0.02038 -0.01380 0.00013 0.00043 82 9 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 83 2S 0.00015 0.01759 -0.00211 0.00931 0.00020 84 2PX -0.01600 0.06940 -0.02336 0.04609 0.00029 85 2PY 0.01386 0.01266 -0.00347 0.00076 -0.00023 86 2PZ -0.01086 0.06698 -0.02405 0.03743 0.00057 87 3S -0.01583 0.02583 -0.00756 0.02020 0.00058 88 3PX -0.01134 0.06199 -0.02273 0.03711 0.00019 89 3PY 0.00543 0.02751 -0.00858 0.01205 0.00002 90 3PZ -0.00496 0.04224 -0.01208 0.02568 0.00055 91 4XX -0.00046 0.00154 -0.00065 0.00092 0.00000 92 4YY 0.00001 0.00039 0.00041 0.00063 0.00001 93 4ZZ 0.00080 -0.00298 0.00042 -0.00198 -0.00004 94 4XY -0.00111 -0.00146 -0.00024 -0.00013 0.00005 95 4XZ -0.00195 -0.00054 -0.00065 0.00062 0.00002 96 4YZ -0.00064 -0.00051 -0.00063 -0.00050 0.00004 97 10 H 1S 0.00977 -0.01278 0.00786 -0.00834 -0.00030 98 2S 0.01501 -0.03174 0.01639 -0.01833 -0.00041 99 11 H 1S 0.05321 -0.00062 0.03275 0.00182 -0.00046 100 2S 0.05940 -0.00551 0.04660 -0.00343 -0.00112 101 12 H 1S -0.05395 0.00252 0.00018 0.01405 -0.00033 102 2S -0.05132 0.00957 0.00649 0.02119 0.00003 103 13 C 1S 0.01311 0.00380 0.00348 -0.00236 -0.00035 104 2S -0.02268 -0.00985 -0.00517 0.00299 0.00054 105 2PX 0.06530 0.02459 0.01161 -0.01822 -0.00036 106 2PY 0.01719 -0.01252 -0.00780 -0.01600 0.00008 107 2PZ -0.04682 -0.01384 -0.02513 0.00413 0.00076 108 3S -0.06191 -0.01099 -0.02380 0.01168 0.00171 109 3PX 0.03593 0.00871 0.01073 -0.01061 -0.00035 110 3PY 0.01390 -0.01969 0.00107 -0.01567 -0.00007 111 3PZ -0.02411 -0.00260 -0.01506 0.00319 0.00046 112 4XX -0.00046 0.00163 -0.00205 0.00065 0.00006 113 4YY 0.00085 -0.00143 0.00180 0.00018 0.00000 114 4ZZ 0.00166 -0.00045 0.00058 -0.00151 -0.00007 115 4XY 0.00174 0.00133 0.00012 -0.00093 0.00001 116 4XZ 0.00292 0.00088 0.00124 -0.00014 -0.00001 117 4YZ 0.00025 0.00013 -0.00139 -0.00026 -0.00005 118 14 H 1S 0.01612 -0.00419 0.01296 -0.00567 -0.00017 119 2S 0.02477 0.00014 0.01710 -0.00732 -0.00039 120 15 H 1S 0.02356 0.01370 -0.00497 -0.00836 0.00027 121 2S 0.02297 0.02956 -0.00938 0.00074 0.00023 122 16 C 1S 0.00444 0.00641 -0.00522 -0.00358 -0.00080 123 2S -0.01031 -0.01375 0.00969 0.00673 0.00130 124 2PX -0.01306 -0.02222 -0.01513 0.00045 -0.00055 125 2PY -0.01033 0.00644 0.00586 0.00697 -0.00089 126 2PZ -0.02963 -0.01984 0.03845 0.01134 0.00258 127 3S 0.01325 -0.04951 0.02283 -0.00728 0.00150 128 3PX -0.00855 -0.01467 -0.00355 -0.00516 -0.00067 129 3PY 0.00847 0.01147 0.00722 0.00016 -0.00085 130 3PZ -0.00547 -0.00461 0.01771 0.00544 0.00143 131 4XX -0.00076 -0.00586 0.00178 -0.00163 -0.00001 132 4YY -0.00258 0.00026 0.00013 0.00133 0.00005 133 4ZZ 0.00336 0.00567 -0.00314 -0.00042 -0.00011 134 4XY 0.00144 0.00150 0.00105 -0.00007 0.00001 135 4XZ -0.00060 0.00016 -0.00100 0.00128 0.00005 136 4YZ 0.00064 -0.00078 -0.00167 -0.00106 -0.00009 137 17 H 1S 0.02092 0.01982 -0.02578 -0.00544 -0.00086 138 2S 0.02507 0.04660 -0.03336 -0.00233 -0.00103 139 18 H 1S -0.01502 -0.03448 0.00226 -0.00080 0.00050 140 2S -0.01375 -0.02833 0.00082 -0.00004 0.00001 141 19 O 1S 0.00144 -0.00170 -0.00117 -0.00120 0.00003 142 2S -0.00728 0.00501 0.00105 0.00429 0.00029 143 2PX 0.02296 0.00606 0.00431 -0.01173 0.00189 144 2PY 0.00489 0.01113 -0.00434 0.00846 0.00082 145 2PZ 0.05106 -0.00745 0.01534 -0.03939 0.00109 146 3S -0.00296 0.01931 0.00177 0.00850 0.00056 147 3PX 0.01867 -0.00007 0.00418 -0.01153 0.00131 148 3PY 0.00433 0.01577 -0.00375 0.00898 0.00067 149 3PZ 0.03327 -0.00944 0.01007 -0.02901 0.00086 150 4XX 0.00091 -0.00020 0.00041 -0.00044 -0.00003 151 4YY 0.00034 0.00150 -0.00035 0.00067 0.00004 152 4ZZ -0.00145 -0.00106 -0.00060 0.00020 -0.00004 153 4XY 0.00080 -0.00012 0.00034 -0.00044 0.00009 154 4XZ 0.00037 -0.00182 0.00029 -0.00077 -0.00007 155 4YZ 0.00217 0.00051 0.00048 -0.00129 0.00002 156 20 O 1S -0.00149 0.00036 0.00011 0.00205 0.00009 157 2S 0.00641 -0.00155 0.00105 -0.00568 -0.00030 158 2PX 0.00853 -0.02170 0.00217 -0.01802 0.00010 159 2PY -0.00834 -0.00125 0.00103 0.00503 0.00007 160 2PZ -0.01135 -0.03542 -0.00042 -0.01214 -0.00015 161 3S 0.00587 0.00152 -0.00014 -0.00464 -0.00071 162 3PX 0.00558 -0.02051 0.00226 -0.01528 0.00000 163 3PY -0.00721 -0.00685 0.00142 0.00110 0.00011 164 3PZ -0.00620 -0.03489 0.00287 -0.01449 -0.00016 165 4XX -0.00044 0.00213 -0.00082 0.00124 0.00003 166 4YY 0.00061 0.00047 0.00010 0.00001 0.00001 167 4ZZ -0.00001 -0.00210 0.00084 -0.00107 -0.00001 168 4XY -0.00006 0.00107 -0.00008 0.00071 -0.00001 169 4XZ -0.00034 -0.00041 -0.00016 -0.00001 0.00000 170 4YZ 0.00041 0.00051 0.00018 -0.00003 0.00001 171 21 C 1S 0.00094 -0.00300 0.00022 -0.00183 -0.00009 172 2S 0.00127 0.01040 -0.00173 0.00465 0.00005 173 2PX 0.00187 0.00523 -0.00230 0.00312 0.00001 174 2PY -0.00091 0.00692 -0.00236 0.00256 0.00017 175 2PZ -0.00741 0.00285 0.00161 0.00213 0.00037 176 3S 0.00125 0.00937 -0.00196 0.00541 0.00004 177 3PX 0.00035 -0.01783 0.00139 -0.00727 0.00007 178 3PY -0.00330 0.00998 -0.00365 0.00533 0.00030 179 3PZ 0.00190 -0.00053 0.00216 -0.00403 0.00023 180 4XX 0.00161 -0.00123 0.00034 -0.00156 0.00007 181 4YY -0.00058 0.00008 -0.00009 0.00036 -0.00007 182 4ZZ -0.00114 0.00004 -0.00003 0.00055 0.00000 183 4XY -0.00034 -0.00088 -0.00002 -0.00038 -0.00005 184 4XZ 0.00144 -0.00114 0.00035 -0.00147 0.00000 185 4YZ -0.00193 -0.00131 -0.00034 0.00071 -0.00005 186 22 H 1S 0.00698 -0.00700 0.00194 -0.00765 0.00009 187 2S 0.01046 -0.02740 0.00599 -0.02104 0.00027 188 23 H 1S -0.00791 0.00601 -0.00032 0.00599 0.00017 189 2S -0.01359 -0.00451 -0.00105 0.00646 0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ 0.00028 -0.00017 -0.00002 0.00070 15 4YZ 0.00006 -0.00015 -0.00032 0.00039 0.00134 16 2 C 1S 0.00121 -0.00362 0.00128 0.00125 -0.00482 17 2S -0.00333 0.00683 -0.00250 -0.00243 0.00896 18 2PX 0.00045 -0.00425 -0.00552 -0.00985 -0.00406 19 2PY -0.01327 0.00905 0.00056 -0.00317 -0.00230 20 2PZ -0.00353 -0.00331 -0.00434 -0.00244 0.00890 21 3S -0.00245 0.00650 -0.00289 0.00010 0.01073 22 3PX 0.00142 -0.00442 -0.00489 -0.00561 -0.00132 23 3PY -0.00390 0.00289 -0.00013 0.00002 -0.00060 24 3PZ -0.00120 -0.00262 -0.00337 -0.00237 0.00332 25 4XX -0.00012 0.00007 0.00022 0.00014 -0.00052 26 4YY 0.00096 -0.00069 -0.00013 0.00045 0.00038 27 4ZZ -0.00047 0.00016 0.00017 -0.00046 -0.00038 28 4XY 0.00005 -0.00002 0.00001 -0.00021 0.00005 29 4XZ 0.00026 -0.00040 0.00009 0.00017 0.00030 30 4YZ 0.00008 -0.00031 -0.00014 0.00007 0.00039 31 3 C 1S -0.00101 -0.00001 -0.00018 0.00027 0.00211 32 2S 0.00208 -0.00008 0.00030 -0.00062 -0.00444 33 2PX -0.00238 0.00204 0.00905 0.00203 0.00466 34 2PY -0.00429 0.00059 0.00091 0.00086 0.00633 35 2PZ 0.00262 0.00258 0.00719 -0.00004 -0.00605 36 3S 0.00177 0.00061 0.00033 -0.00094 -0.00699 37 3PX -0.00133 0.00192 0.00702 0.00233 0.00236 38 3PY -0.00120 -0.00061 0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 -0.00025 -0.00245 40 4XX -0.00014 0.00001 -0.00025 -0.00002 0.00016 41 4YY -0.00003 -0.00025 -0.00002 0.00012 0.00015 42 4ZZ 0.00017 0.00009 0.00023 0.00001 0.00012 43 4XY 0.00007 0.00001 -0.00017 0.00005 -0.00015 44 4XZ -0.00008 0.00001 0.00047 0.00007 0.00009 45 4YZ -0.00038 0.00028 -0.00009 -0.00005 0.00029 46 4 C 1S -0.00698 0.00297 0.00005 -0.00043 -0.00025 47 2S 0.01226 -0.00672 -0.00010 0.00120 -0.00026 48 2PX -0.00002 -0.00035 0.01330 0.00055 -0.00001 49 2PY -0.00598 0.01109 0.00062 -0.00204 0.00122 50 2PZ -0.00110 -0.00034 -0.00048 0.00042 0.01310 51 3S 0.01149 -0.00851 -0.00173 0.00212 0.00433 52 3PX -0.00057 0.00037 0.00840 0.00081 0.00212 53 3PY -0.00273 0.00483 0.00185 -0.00050 -0.00016 54 3PZ 0.00085 0.00041 0.00254 0.00078 0.00298 55 4XX -0.00045 0.00033 0.00007 0.00002 0.00010 56 4YY -0.00015 -0.00011 0.00013 -0.00013 0.00006 57 4ZZ -0.00011 0.00033 -0.00030 -0.00007 -0.00003 58 4XY -0.00013 0.00030 0.00034 0.00017 -0.00044 59 4XZ -0.00013 -0.00007 -0.00017 0.00000 -0.00026 60 4YZ -0.00006 0.00003 -0.00044 0.00026 0.00091 61 5 H 1S -0.00398 0.00567 0.00596 -0.00814 -0.01198 62 2S -0.00348 0.00600 0.00552 -0.00608 -0.01152 63 6 H 1S 0.00186 0.00087 -0.00413 0.00003 0.00776 64 2S -0.00152 0.00200 -0.00450 -0.00047 0.00806 65 7 C 1S -0.00019 -0.00079 -0.00064 -0.00042 -0.00008 66 2S -0.00014 0.00054 0.00110 0.00088 0.00014 67 2PX -0.00203 0.00379 0.00483 0.00371 0.00084 68 2PY 0.00055 -0.00138 -0.00092 -0.00057 -0.00005 69 2PZ -0.00171 0.00331 0.00453 0.00410 0.00075 70 3S -0.00167 0.00223 0.00139 0.00138 0.00157 71 3PX -0.00135 0.00275 0.00429 0.00247 -0.00007 72 3PY -0.00028 -0.00112 -0.00220 -0.00125 0.00037 73 3PZ -0.00116 0.00202 0.00254 0.00261 0.00142 74 4XX 0.00002 0.00034 0.00016 0.00009 -0.00004 75 4YY 0.00008 -0.00010 -0.00001 -0.00003 0.00002 76 4ZZ -0.00005 -0.00020 -0.00016 -0.00007 -0.00003 77 4XY -0.00003 0.00001 -0.00002 -0.00001 -0.00002 78 4XZ -0.00004 0.00024 0.00009 0.00012 -0.00001 79 4YZ 0.00001 0.00005 -0.00005 -0.00003 -0.00003 80 8 H 1S 0.00024 -0.00076 -0.00114 -0.00097 -0.00011 81 2S 0.00047 -0.00211 -0.00285 -0.00166 0.00013 82 9 C 1S -0.00010 0.00004 0.00000 -0.00007 0.00005 83 2S 0.00011 -0.00016 0.00028 0.00010 0.00032 84 2PX -0.00035 0.00074 0.00042 0.00113 -0.00001 85 2PY -0.00051 0.00118 0.00071 0.00026 0.00007 86 2PZ -0.00016 0.00058 -0.00046 0.00087 -0.00003 87 3S 0.00130 -0.00033 0.00078 0.00070 -0.00103 88 3PX -0.00030 0.00036 0.00031 0.00039 0.00091 89 3PY -0.00056 0.00039 -0.00069 -0.00028 0.00071 90 3PZ 0.00012 0.00040 0.00021 0.00058 -0.00087 91 4XX 0.00004 0.00008 -0.00016 -0.00003 -0.00005 92 4YY 0.00000 0.00000 0.00008 0.00003 0.00004 93 4ZZ -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 94 4XY 0.00008 -0.00023 -0.00031 -0.00019 -0.00002 95 4XZ 0.00006 -0.00007 -0.00031 -0.00005 -0.00011 96 4YZ 0.00008 -0.00020 -0.00030 -0.00021 -0.00004 97 10 H 1S -0.00033 0.00053 0.00141 0.00031 0.00024 98 2S -0.00052 0.00087 0.00233 0.00077 -0.00015 99 11 H 1S -0.00128 -0.00063 0.00001 0.00045 0.00187 100 2S -0.00111 -0.00081 0.00060 0.00118 0.00241 101 12 H 1S 0.00812 -0.00390 -0.00110 0.00251 0.00540 102 2S 0.00887 -0.00647 -0.00127 0.00294 0.00316 103 13 C 1S -0.00016 0.00006 0.00019 0.00011 -0.00014 104 2S 0.00029 -0.00012 -0.00042 -0.00015 0.00067 105 2PX 0.00029 -0.00036 -0.00099 -0.00019 -0.00117 106 2PY -0.00184 0.00130 -0.00100 -0.00036 0.00007 107 2PZ -0.00088 0.00025 -0.00074 -0.00048 0.00095 108 3S 0.00200 -0.00190 -0.00316 -0.00127 0.00103 109 3PX 0.00052 -0.00053 -0.00054 -0.00016 -0.00135 110 3PY -0.00223 0.00173 -0.00070 -0.00043 0.00022 111 3PZ -0.00037 -0.00022 -0.00025 -0.00036 0.00098 112 4XX 0.00001 -0.00005 -0.00043 -0.00007 -0.00011 113 4YY -0.00009 0.00003 0.00006 0.00001 0.00010 114 4ZZ 0.00003 0.00008 0.00040 0.00004 -0.00011 115 4XY -0.00007 0.00016 -0.00004 -0.00014 -0.00020 116 4XZ -0.00004 0.00002 0.00000 0.00002 0.00009 117 4YZ 0.00002 -0.00011 0.00006 0.00013 0.00019 118 14 H 1S 0.00009 0.00061 0.00118 0.00007 -0.00062 119 2S -0.00011 0.00099 0.00307 0.00015 -0.00105 120 15 H 1S -0.00023 0.00005 -0.00205 -0.00071 -0.00073 121 2S -0.00045 0.00039 -0.00214 -0.00074 -0.00096 122 16 C 1S 0.00084 -0.00123 0.00009 0.00097 0.00088 123 2S -0.00166 0.00202 -0.00010 -0.00212 -0.00188 124 2PX 0.00297 -0.00498 0.00083 0.00441 0.00294 125 2PY 0.00122 -0.00142 0.00141 0.00173 0.00218 126 2PZ -0.00318 0.00489 -0.00066 -0.00494 -0.00269 127 3S -0.00463 0.00426 0.00151 -0.00276 -0.00347 128 3PX 0.00173 -0.00267 -0.00011 0.00257 0.00249 129 3PY -0.00016 -0.00012 0.00119 0.00113 0.00223 130 3PZ -0.00177 0.00201 0.00006 -0.00265 -0.00177 131 4XX -0.00013 0.00034 0.00024 0.00028 -0.00002 132 4YY 0.00035 -0.00027 -0.00006 0.00006 0.00004 133 4ZZ -0.00012 -0.00016 -0.00026 -0.00023 0.00020 134 4XY 0.00008 0.00007 -0.00006 -0.00010 -0.00004 135 4XZ 0.00025 -0.00033 0.00008 0.00020 -0.00006 136 4YZ -0.00006 -0.00005 0.00005 0.00018 0.00002 137 17 H 1S 0.00025 -0.00164 -0.00076 0.00061 0.00052 138 2S 0.00042 -0.00286 -0.00152 0.00015 0.00176 139 18 H 1S 0.00001 -0.00025 0.00095 0.00152 0.00018 140 2S 0.00008 0.00050 0.00209 0.00261 0.00057 141 19 O 1S 0.00028 0.00067 0.00020 0.00018 0.00005 142 2S -0.00039 -0.00127 -0.00052 -0.00032 0.00006 143 2PX -0.00082 -0.00346 -0.00193 -0.00084 -0.00022 144 2PY 0.00040 0.00045 -0.00018 0.00034 -0.00009 145 2PZ -0.00148 -0.00451 -0.00238 -0.00090 0.00001 146 3S -0.00028 -0.00241 -0.00047 -0.00121 -0.00080 147 3PX -0.00044 -0.00271 -0.00153 -0.00093 -0.00048 148 3PY 0.00032 0.00014 0.00013 0.00014 -0.00010 149 3PZ -0.00085 -0.00364 -0.00237 -0.00098 0.00000 150 4XX -0.00010 0.00012 0.00017 0.00017 0.00007 151 4YY 0.00003 0.00001 -0.00003 0.00002 0.00007 152 4ZZ 0.00006 0.00005 -0.00013 -0.00009 -0.00001 153 4XY -0.00003 -0.00014 -0.00008 -0.00003 -0.00004 154 4XZ -0.00002 0.00007 0.00003 0.00004 -0.00001 155 4YZ -0.00009 -0.00013 -0.00005 0.00001 0.00001 156 20 O 1S 0.00005 -0.00009 -0.00039 0.00001 -0.00016 157 2S -0.00012 0.00025 0.00091 0.00006 0.00020 158 2PX -0.00069 -0.00045 0.00128 -0.00034 0.00087 159 2PY 0.00036 -0.00042 -0.00035 -0.00013 -0.00017 160 2PZ -0.00069 -0.00152 0.00076 -0.00058 0.00064 161 3S -0.00057 0.00027 0.00184 0.00001 0.00139 162 3PX -0.00055 -0.00055 0.00063 -0.00044 0.00081 163 3PY 0.00039 -0.00036 -0.00066 -0.00009 -0.00040 164 3PZ -0.00043 -0.00104 0.00052 -0.00047 0.00035 165 4XX 0.00000 -0.00003 -0.00005 0.00001 -0.00004 166 4YY 0.00000 0.00003 0.00008 0.00003 -0.00002 167 4ZZ 0.00005 0.00005 -0.00003 0.00001 -0.00007 168 4XY 0.00002 0.00004 -0.00002 0.00001 -0.00004 169 4XZ 0.00001 -0.00003 -0.00012 0.00000 -0.00004 170 4YZ 0.00004 0.00001 -0.00008 -0.00002 -0.00002 171 21 C 1S 0.00002 -0.00012 -0.00007 -0.00017 -0.00003 172 2S -0.00008 0.00036 0.00038 0.00037 0.00012 173 2PX 0.00020 0.00074 0.00013 0.00031 -0.00002 174 2PY -0.00003 -0.00072 -0.00085 -0.00048 -0.00029 175 2PZ 0.00024 -0.00003 0.00004 -0.00002 0.00005 176 3S -0.00007 0.00060 0.00040 0.00059 0.00008 177 3PX -0.00005 0.00013 -0.00075 -0.00012 -0.00037 178 3PY 0.00019 -0.00076 -0.00114 -0.00051 -0.00010 179 3PZ -0.00008 -0.00071 -0.00007 -0.00021 0.00012 180 4XX -0.00006 -0.00019 -0.00006 -0.00005 0.00002 181 4YY 0.00001 0.00006 0.00001 0.00003 -0.00001 182 4ZZ 0.00006 0.00007 -0.00001 0.00000 -0.00002 183 4XY -0.00001 0.00007 0.00009 0.00002 0.00002 184 4XZ -0.00009 -0.00016 -0.00003 -0.00003 0.00001 185 4YZ 0.00002 0.00013 0.00014 0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 -0.00025 -0.00031 0.00007 187 2S -0.00060 -0.00197 -0.00113 -0.00088 -0.00011 188 23 H 1S 0.00029 0.00050 0.00017 0.00018 -0.00001 189 2S 0.00042 0.00117 -0.00023 0.00015 -0.00039 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.06108 0.32601 18 2PX 0.00137 0.00135 0.34895 19 2PY 0.00186 0.00372 0.01259 0.41139 20 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39186 21 3S -0.19677 0.28868 -0.04142 -0.00160 0.00462 22 3PX 0.00513 -0.00814 0.20157 -0.02642 0.03981 23 3PY -0.00719 -0.00824 -0.02144 0.13270 0.01205 24 3PZ 0.00797 -0.01693 0.04362 -0.00316 0.16555 25 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 26 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00238 27 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 28 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 29 4XZ 0.00268 -0.00572 0.00067 -0.00586 0.00628 30 4YZ -0.00106 0.00231 -0.00357 0.00095 0.01163 31 3 C 1S -0.00459 0.00658 -0.00371 0.01012 -0.00313 32 2S 0.00658 -0.01954 0.00846 -0.02795 0.01041 33 2PX -0.00371 0.00845 -0.10395 0.02502 -0.03146 34 2PY -0.01012 0.02795 -0.02504 0.03608 -0.01683 35 2PZ -0.00313 0.01041 -0.03147 0.01683 -0.05690 36 3S 0.02759 -0.02935 0.01388 -0.03316 -0.02656 37 3PX -0.00343 0.00831 -0.09452 0.02860 -0.04064 38 3PY -0.01020 0.00626 -0.00785 -0.01048 0.02201 39 3PZ -0.00253 0.00977 -0.02866 0.01664 -0.04661 40 4XX -0.00044 -0.00028 0.00117 -0.00089 0.00130 41 4YY -0.00079 0.00055 -0.00141 0.00117 -0.00177 42 4ZZ -0.00044 -0.00001 -0.00073 -0.00036 0.00002 43 4XY -0.00018 0.00039 -0.00017 0.00082 -0.00109 44 4XZ -0.00002 -0.00047 -0.00135 -0.00009 -0.00096 45 4YZ -0.00037 0.00055 -0.00099 0.00066 0.00217 46 4 C 1S -0.00341 0.00799 -0.00013 0.01143 0.00945 47 2S 0.00805 -0.01931 -0.00050 -0.02691 -0.03038 48 2PX 0.00518 -0.01249 -0.02109 -0.00684 -0.01522 49 2PY -0.01241 0.03302 0.00143 0.03368 0.03576 50 2PZ -0.00307 0.00919 -0.00883 0.00518 0.01474 51 3S -0.00219 -0.01801 0.00517 -0.08499 0.04252 52 3PX -0.00079 -0.00485 -0.02906 0.00005 0.00316 53 3PY -0.00504 0.01555 -0.01320 0.04883 -0.01167 54 3PZ 0.00764 -0.00395 -0.01655 -0.00307 -0.04323 55 4XX -0.00014 0.00036 -0.00090 0.00028 -0.00088 56 4YY -0.00100 0.00208 -0.00238 0.00428 0.00262 57 4ZZ -0.00001 -0.00008 0.00204 -0.00059 0.00258 58 4XY 0.00018 -0.00030 -0.00905 0.00091 -0.00719 59 4XZ 0.00027 -0.00062 0.00203 -0.00086 -0.00005 60 4YZ -0.00211 0.00444 -0.00466 0.00633 0.00605 61 5 H 1S 0.01303 -0.02811 0.00994 -0.00381 -0.04387 62 2S 0.01856 -0.03297 0.02490 0.00037 -0.09601 63 6 H 1S -0.00745 0.01733 0.00073 0.01536 0.03355 64 2S -0.01207 0.02472 0.00396 0.03065 0.06995 65 7 C 1S -0.00178 0.00203 0.01014 -0.00432 0.00361 66 2S 0.00088 -0.01175 -0.01512 0.00318 -0.00712 67 2PX -0.00337 0.00216 -0.09617 0.03273 -0.05344 68 2PY -0.00036 0.00341 0.02837 -0.01780 0.01151 69 2PZ -0.00708 0.00896 -0.08499 0.02216 -0.05579 70 3S 0.01627 -0.00059 -0.03823 0.03809 0.00096 71 3PX 0.00364 -0.00783 -0.05825 0.02307 -0.04996 72 3PY 0.00003 0.00570 0.03775 0.00623 0.02707 73 3PZ 0.00155 0.00701 -0.05985 0.01612 -0.01994 74 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 75 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 76 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 77 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 78 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 79 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 80 8 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02039 81 2S 0.00655 -0.01226 0.04792 -0.01065 0.04126 82 9 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 83 2S 0.00284 -0.00361 0.00871 -0.00684 0.00600 84 2PX 0.00614 -0.01795 0.00239 -0.00664 0.00500 85 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00875 86 2PZ 0.00598 -0.01530 0.01206 -0.00694 0.00835 87 3S -0.00273 -0.01789 0.00114 -0.04083 -0.00820 88 3PX 0.00469 -0.01285 0.00853 -0.00807 0.02080 89 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 90 3PZ 0.00230 -0.01589 0.00856 -0.00736 -0.00722 91 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 92 4YY 0.00014 -0.00011 -0.00040 -0.00008 -0.00049 93 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 94 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 95 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 96 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 97 10 H 1S -0.00232 0.00538 -0.01953 0.00854 -0.01188 98 2S -0.00405 0.00722 -0.03566 0.01617 -0.03080 99 11 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00837 100 2S -0.00361 0.01354 -0.02065 0.02463 -0.02720 101 12 H 1S -0.05974 0.11313 -0.03567 -0.26354 -0.01523 102 2S -0.01318 0.02654 -0.02582 -0.24292 0.00121 103 13 C 1S -0.00188 0.00452 0.00258 0.00948 -0.00507 104 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01179 105 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 106 2PY -0.01008 0.02606 0.02638 0.03534 -0.01528 107 2PZ 0.00332 -0.00980 -0.00895 -0.00623 0.01169 108 3S -0.00249 -0.01275 0.02498 -0.07999 0.03943 109 3PX 0.00056 0.00525 0.01174 0.00077 -0.01384 110 3PY -0.00694 0.02183 0.01114 0.05358 -0.01823 111 3PZ -0.00008 -0.00677 -0.00008 -0.00806 0.01469 112 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 113 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 114 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 115 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 116 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 117 4YZ 0.00106 -0.00215 -0.00485 -0.00279 0.00362 118 14 H 1S -0.00412 0.01082 0.00465 0.01090 -0.01587 119 2S -0.00541 0.01200 0.00030 0.02098 -0.02861 120 15 H 1S -0.00199 0.00839 0.02437 0.00437 -0.00381 121 2S -0.00265 0.00790 0.03233 0.01230 -0.00476 122 16 C 1S 0.01244 -0.02357 -0.03606 -0.02998 0.04416 123 2S -0.02396 0.03949 0.07419 0.05502 -0.09016 124 2PX 0.04790 -0.10348 -0.10579 -0.09325 0.15608 125 2PY 0.02375 -0.04949 -0.08845 -0.03188 0.07092 126 2PZ -0.04592 0.09406 0.13904 0.08292 -0.13092 127 3S 0.00574 0.02216 0.05713 0.11780 -0.11982 128 3PX 0.00940 -0.03227 -0.05668 -0.04713 0.07740 129 3PY 0.00508 -0.00884 -0.04983 0.00330 0.03350 130 3PZ -0.00844 0.03021 0.07258 0.04277 -0.05937 131 4XX -0.00124 0.00156 -0.00791 0.00281 -0.00508 132 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 133 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 134 4XY -0.00307 0.00570 0.00321 -0.00243 -0.00650 135 4XZ 0.00455 -0.00898 -0.00379 -0.00623 0.00419 136 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 137 17 H 1S 0.00836 -0.01923 -0.00781 -0.00216 0.03479 138 2S 0.01324 -0.02578 0.00586 -0.01065 0.08285 139 18 H 1S 0.00784 -0.02317 -0.02370 -0.00467 0.01466 140 2S 0.01198 -0.02844 -0.06285 -0.00793 0.01757 141 19 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 142 2S 0.00268 -0.00668 0.02195 -0.00203 0.00742 143 2PX 0.00889 -0.01756 0.06628 -0.01290 0.02472 144 2PY -0.00038 -0.00094 0.00085 -0.00424 0.00146 145 2PZ 0.00866 -0.01316 0.06209 -0.01558 0.02921 146 3S 0.00061 -0.01745 0.05591 -0.00874 0.00523 147 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 148 3PY 0.00011 -0.00345 0.00650 -0.00475 0.00072 149 3PZ 0.00749 -0.00983 0.05298 -0.01507 0.02888 150 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 151 4YY 0.00025 0.00059 0.00045 -0.00067 0.00094 152 4ZZ 0.00030 0.00092 0.00040 0.00037 0.00115 153 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 154 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 155 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 156 20 O 1S 0.00002 -0.00145 0.00291 -0.00133 0.00101 157 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 158 2PX -0.00122 0.00717 -0.00222 0.00519 -0.00202 159 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 160 2PZ -0.00102 0.00620 0.00800 -0.00389 0.00418 161 3S 0.00101 0.00704 -0.01490 0.00945 0.00560 162 3PX -0.00035 0.00720 0.00157 0.00442 0.00312 163 3PY 0.00003 -0.00141 0.00584 -0.00675 0.00124 164 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 165 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 166 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 167 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 168 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 169 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 170 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 171 21 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 172 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 173 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 174 2PY 0.00231 -0.00450 0.02133 -0.00326 0.00770 175 2PZ -0.00019 0.00111 0.00274 -0.00073 0.00114 176 3S -0.00011 -0.00143 -0.01460 0.00083 -0.00543 177 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 178 3PY 0.00177 -0.00297 0.02403 -0.00634 0.01165 179 3PZ 0.00031 -0.00114 0.01039 -0.00087 0.00566 180 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 181 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 182 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 183 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 184 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 185 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 186 22 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 187 2S 0.00193 -0.00161 0.02778 -0.00339 0.00985 188 23 H 1S -0.00090 0.00132 -0.00532 0.00104 -0.00239 189 2S -0.00194 0.00386 -0.01247 0.00334 -0.00851 21 22 23 24 25 21 3S 0.29353 22 3PX -0.03134 0.13459 23 3PY 0.00441 -0.02086 0.05434 24 3PZ -0.02127 0.05105 -0.00138 0.08688 25 4XX -0.01007 -0.00215 0.00209 -0.00292 0.00127 26 4YY 0.00408 -0.00070 -0.00642 -0.00124 -0.00040 27 4ZZ -0.00795 0.00300 0.00273 0.00383 0.00022 28 4XY 0.00191 0.00336 -0.00167 0.00000 -0.00012 29 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 30 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 31 3 C 1S 0.02760 -0.00344 0.01020 -0.00253 -0.00044 32 2S -0.02935 0.00831 -0.00626 0.00977 -0.00028 33 2PX 0.01387 -0.09452 0.00784 -0.02866 0.00117 34 2PY 0.03316 -0.02861 -0.01048 -0.01664 0.00089 35 2PZ -0.02657 -0.04063 -0.02201 -0.04661 0.00130 36 3S -0.04354 0.01187 -0.00696 -0.00803 0.00016 37 3PX 0.01186 -0.08214 0.00689 -0.03537 0.00162 38 3PY 0.00697 -0.00690 -0.01224 0.00961 -0.00008 39 3PZ -0.00803 -0.03536 -0.00961 -0.03040 0.00069 40 4XX 0.00016 0.00162 0.00008 0.00069 0.00004 41 4YY 0.00058 -0.00113 -0.00026 -0.00130 -0.00005 42 4ZZ 0.00039 -0.00100 -0.00042 0.00006 0.00011 43 4XY 0.00050 0.00039 0.00061 -0.00089 0.00008 44 4XZ -0.00045 -0.00136 -0.00046 -0.00148 0.00005 45 4YZ 0.00199 -0.00057 0.00084 0.00190 -0.00002 46 4 C 1S 0.00706 -0.00155 0.00344 0.00614 0.00018 47 2S -0.01923 0.00072 -0.00954 -0.01691 -0.00032 48 2PX -0.03006 -0.03302 -0.01632 -0.02828 0.00004 49 2PY 0.02491 -0.01268 -0.00508 0.02793 0.00146 50 2PZ 0.04788 -0.01350 0.00176 0.01867 0.00054 51 3S -0.00699 0.02003 -0.02323 0.02045 -0.00182 52 3PX -0.00547 -0.02961 -0.00540 -0.01332 0.00031 53 3PY 0.01195 -0.02142 0.00733 -0.00761 0.00178 54 3PZ 0.00648 -0.02113 -0.00345 -0.02031 0.00101 55 4XX 0.00071 -0.00118 -0.00002 -0.00014 0.00010 56 4YY 0.00177 -0.00133 0.00120 -0.00025 -0.00014 57 4ZZ 0.00061 0.00192 0.00061 0.00243 0.00001 58 4XY -0.00034 -0.00702 0.00063 -0.00475 0.00025 59 4XZ -0.00094 0.00233 -0.00008 -0.00025 -0.00002 60 4YZ 0.00699 -0.00236 0.00322 0.00245 -0.00016 61 5 H 1S -0.05137 -0.00537 -0.00706 -0.01816 0.00274 62 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 63 6 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 64 2S 0.04600 0.00681 0.01435 0.04555 -0.00094 65 7 C 1S 0.00643 -0.00004 -0.00140 0.00539 -0.00117 66 2S -0.00116 -0.00216 0.00541 -0.00889 0.00202 67 2PX -0.00328 -0.06339 0.00957 -0.04567 0.00413 68 2PY 0.00310 0.01665 0.00035 0.02344 -0.00259 69 2PZ 0.03656 -0.06052 0.02168 -0.04285 0.00356 70 3S 0.01384 -0.01594 0.01741 -0.01386 0.00247 71 3PX -0.00397 -0.04197 0.00784 -0.03718 0.00353 72 3PY 0.00071 0.02790 -0.00033 0.02218 -0.00196 73 3PZ 0.01977 -0.03872 0.01251 -0.02313 0.00187 74 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 75 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 76 4ZZ -0.00388 0.00145 -0.00224 0.00186 0.00014 77 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 78 4XZ 0.00234 -0.00458 0.00115 -0.00211 -0.00007 79 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 80 8 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 81 2S -0.03275 0.04294 -0.01625 0.02356 -0.00068 82 9 C 1S -0.00191 -0.00291 -0.00119 -0.00259 0.00024 83 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 84 2PX 0.00497 0.01484 0.01266 -0.00068 0.00127 85 2PY 0.00301 -0.01430 -0.00281 -0.01855 0.00119 86 2PZ -0.00918 0.02573 0.00905 -0.00178 0.00139 87 3S -0.00973 0.00298 -0.00289 -0.00039 0.00013 88 3PX 0.00120 0.01711 0.00775 0.00678 0.00033 89 3PY 0.00634 0.01234 0.00361 0.00139 -0.00014 90 3PZ -0.00800 0.01410 0.00454 -0.00698 0.00142 91 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 92 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 93 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 94 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 95 4XZ 0.00077 0.00235 0.00078 0.00178 -0.00009 96 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 97 10 H 1S 0.00796 -0.02138 -0.00249 -0.01045 0.00033 98 2S 0.00730 -0.03645 -0.00298 -0.02163 0.00129 99 11 H 1S 0.00683 -0.00885 -0.00887 -0.00707 0.00003 100 2S 0.01579 -0.02052 -0.00300 -0.01990 0.00000 101 12 H 1S 0.11156 -0.00247 -0.08502 -0.01081 -0.00811 102 2S 0.03261 0.00816 -0.07297 0.00333 -0.00547 103 13 C 1S 0.00063 0.00005 0.00297 -0.00497 0.00045 104 2S -0.00690 -0.00390 -0.00873 0.00965 -0.00095 105 2PX -0.01494 0.01466 -0.02169 -0.02705 0.00047 106 2PY 0.02631 0.01498 0.01261 -0.01785 0.00244 107 2PZ -0.01129 -0.00689 0.01256 0.01018 -0.00109 108 3S -0.00945 0.02906 -0.02681 0.03637 -0.00265 109 3PX -0.01044 0.00963 -0.01197 -0.01673 -0.00002 110 3PY 0.01954 0.00004 0.01613 -0.01327 0.00159 111 3PZ -0.00764 -0.00018 0.00304 0.01048 -0.00061 112 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 113 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 114 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 115 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 116 4XZ 0.00067 0.00003 -0.00076 -0.00127 0.00006 117 4YZ -0.00239 -0.00205 -0.00053 0.00114 -0.00022 118 14 H 1S 0.01434 -0.00148 -0.00439 -0.00934 0.00148 119 2S 0.01287 -0.01139 -0.00184 -0.01853 0.00239 120 15 H 1S -0.00714 0.02215 -0.00996 -0.01260 -0.00032 121 2S -0.00384 0.02882 -0.00251 -0.01211 -0.00043 122 16 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 123 2S 0.01380 0.01259 0.01502 -0.01805 0.00325 124 2PX -0.06879 -0.04388 -0.00853 0.05917 0.00835 125 2PY -0.03176 -0.03958 -0.01132 0.02976 -0.00373 126 2PZ 0.09340 0.03897 0.01734 -0.04187 0.00581 127 3S -0.00960 -0.01346 0.02719 -0.03146 0.00542 128 3PX -0.01393 -0.02374 -0.00357 0.02816 0.00303 129 3PY -0.00118 -0.02542 -0.00175 0.00868 -0.00205 130 3PZ 0.02438 0.02246 0.00470 -0.01695 0.00314 131 4XX 0.00362 -0.00668 0.00209 -0.00403 0.00072 132 4YY -0.00155 0.00045 -0.00350 0.00121 -0.00030 133 4ZZ -0.00028 0.00567 0.00007 0.00431 -0.00057 134 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 135 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 136 4YZ -0.00518 -0.00285 0.00178 0.00106 -0.00007 137 17 H 1S -0.03973 0.00861 0.00045 0.01726 -0.00315 138 2S -0.04433 0.02828 -0.00503 0.03715 -0.00458 139 18 H 1S -0.01004 -0.02696 0.01210 0.00690 0.00852 140 2S -0.00441 -0.04470 0.01397 -0.00203 0.00744 141 19 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 142 2S 0.00391 0.00682 0.00694 0.01294 -0.00008 143 2PX -0.04867 0.04551 -0.02805 0.03115 0.00328 144 2PY 0.02110 0.01179 -0.00718 -0.01288 -0.00016 145 2PZ -0.09209 0.03826 -0.05302 0.04297 0.00250 146 3S -0.02042 0.02385 0.00110 0.02508 -0.00019 147 3PX -0.04104 0.03456 -0.02403 0.02364 0.00191 148 3PY 0.00960 0.01157 -0.00612 -0.00743 0.00012 149 3PZ -0.06528 0.03394 -0.03854 0.03638 0.00158 150 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 151 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 152 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 153 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 154 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 155 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 156 20 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 157 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 158 2PX -0.01281 -0.00674 -0.01517 -0.00522 0.00028 159 2PY 0.00840 0.00805 -0.00076 0.00885 -0.00028 160 2PZ -0.00222 -0.00039 -0.01151 0.00888 -0.00064 161 3S -0.00785 -0.01129 -0.00441 0.00201 -0.00003 162 3PX -0.00781 -0.00337 -0.01144 0.00045 -0.00008 163 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 164 3PZ -0.00102 -0.00407 -0.00955 0.00421 -0.00059 165 4XX -0.00078 0.00131 -0.00004 0.00027 0.00006 166 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 167 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 168 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 169 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 170 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 171 21 C 1S -0.00367 0.00194 -0.00126 0.00180 0.00012 172 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 173 2PX 0.01153 -0.00373 0.00221 -0.01195 -0.00057 174 2PY -0.01392 0.01393 0.00028 0.01122 0.00046 175 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 176 3S 0.00443 -0.00691 0.00086 -0.00892 0.00036 177 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 178 3PY -0.00332 0.01832 -0.00133 0.01093 -0.00026 179 3PZ -0.00744 0.00652 -0.00362 0.00588 0.00012 180 4XX -0.00272 0.00166 -0.00214 0.00123 0.00011 181 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 -0.00018 0.00126 -0.00035 -0.00006 183 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 184 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 185 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 186 22 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 187 2S -0.02883 0.01288 -0.01947 0.01837 0.00067 188 23 H 1S 0.01209 -0.00158 0.00876 -0.00402 -0.00031 189 2S 0.02083 -0.00651 0.01473 -0.00777 -0.00056 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00083 0.00134 28 4XY 0.00016 -0.00014 0.00038 29 4XZ 0.00034 0.00007 0.00002 0.00090 30 4YZ 0.00008 0.00006 -0.00024 0.00012 0.00071 31 3 C 1S -0.00079 -0.00044 0.00018 -0.00002 0.00037 32 2S 0.00055 -0.00001 -0.00039 -0.00047 -0.00055 33 2PX -0.00141 -0.00073 0.00017 -0.00135 0.00098 34 2PY -0.00117 0.00036 0.00082 0.00009 0.00066 35 2PZ -0.00177 0.00002 0.00109 -0.00096 -0.00217 36 3S 0.00058 0.00039 -0.00050 -0.00045 -0.00199 37 3PX -0.00113 -0.00100 -0.00039 -0.00136 0.00057 38 3PY 0.00026 0.00042 0.00061 0.00046 0.00084 39 3PZ -0.00130 0.00006 0.00089 -0.00148 -0.00190 40 4XX -0.00005 0.00011 -0.00008 0.00005 0.00002 41 4YY 0.00037 -0.00018 0.00010 0.00001 0.00011 42 4ZZ -0.00018 0.00007 0.00000 0.00011 -0.00007 43 4XY -0.00010 0.00000 -0.00018 -0.00011 0.00008 44 4XZ 0.00001 0.00011 0.00011 0.00039 -0.00003 45 4YZ -0.00011 0.00007 0.00008 0.00003 -0.00021 46 4 C 1S -0.00185 0.00103 0.00017 -0.00043 -0.00123 47 2S 0.00428 -0.00218 -0.00048 0.00068 0.00226 48 2PX -0.00018 0.00229 0.00264 0.00707 0.00037 49 2PY -0.00989 0.00349 0.00132 -0.00076 -0.00717 50 2PZ -0.00142 0.00131 0.00153 0.00333 -0.00061 51 3S 0.00641 -0.00234 -0.00039 0.00340 0.00410 52 3PX -0.00066 0.00169 0.00147 0.00530 0.00031 53 3PY -0.00506 0.00134 0.00022 -0.00078 -0.00249 54 3PZ -0.00003 -0.00003 0.00093 0.00191 -0.00173 55 4XX -0.00018 0.00002 0.00005 -0.00005 -0.00020 56 4YY -0.00003 0.00017 -0.00007 -0.00008 0.00038 57 4ZZ -0.00025 0.00009 -0.00001 0.00001 -0.00028 58 4XY 0.00002 -0.00023 -0.00017 -0.00047 -0.00009 59 4XZ 0.00012 0.00001 -0.00005 0.00007 0.00005 60 4YZ -0.00015 -0.00012 -0.00015 -0.00009 0.00029 61 5 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 62 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 63 6 H 1S -0.00253 0.00052 0.00010 0.00007 -0.00104 64 2S -0.00366 0.00154 0.00001 0.00002 -0.00036 65 7 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 66 2S -0.00132 0.00005 -0.00072 0.00281 -0.00075 67 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 68 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 69 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 70 3S -0.00286 0.00019 -0.00121 0.00360 -0.00034 71 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 72 3PY -0.00003 0.00085 0.00008 -0.00154 0.00065 73 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 74 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 75 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 76 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 77 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 78 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 79 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 80 8 H 1S -0.00118 0.00145 0.00043 0.00289 0.00033 81 2S -0.00045 0.00205 0.00066 0.00206 0.00100 82 9 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 83 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 84 2PX -0.00064 0.00194 -0.00123 0.00619 -0.00130 85 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 86 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 87 3S 0.00170 0.00004 -0.00048 0.00209 -0.00116 88 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 89 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 90 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 91 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 92 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 93 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 94 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 95 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 96 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 97 10 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 98 2S -0.00042 -0.00109 0.00013 -0.00197 0.00006 99 11 H 1S 0.00087 -0.00035 0.00061 0.00011 0.00036 100 2S 0.00156 -0.00131 0.00078 -0.00002 0.00046 101 12 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 102 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 103 13 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 104 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 105 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 106 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 107 2PZ 0.00084 -0.00022 0.00059 -0.00078 -0.00059 108 3S 0.00575 -0.00201 0.00197 0.00035 -0.00156 109 3PX 0.00023 0.00031 -0.00015 0.00028 0.00036 110 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00195 111 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 112 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 113 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 114 4ZZ -0.00023 0.00001 -0.00012 -0.00004 0.00014 115 4XY -0.00016 0.00019 0.00005 -0.00006 -0.00017 116 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 117 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 118 14 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 119 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 120 15 H 1S -0.00102 0.00150 -0.00086 0.00039 0.00054 121 2S -0.00202 0.00252 -0.00114 0.00119 0.00035 122 16 C 1S 0.00156 -0.00143 -0.00239 0.00437 0.00280 123 2S -0.00345 0.00169 0.00462 -0.00808 -0.00538 124 2PX 0.00282 -0.00375 -0.00337 0.00314 0.00632 125 2PY 0.00945 -0.00316 0.00344 0.00565 -0.00256 126 2PZ -0.00289 -0.00993 0.00554 -0.00345 -0.00441 127 3S -0.00724 0.00263 0.00422 -0.01029 -0.00641 128 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 129 3PY 0.00365 -0.00115 0.00156 0.00312 -0.00078 130 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 131 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 132 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 133 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 134 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 135 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 136 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 137 17 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 138 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 139 18 H 1S -0.00239 -0.00292 -0.00078 -0.00298 0.00156 140 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 141 19 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 142 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 143 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 144 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 145 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 146 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 147 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 148 3PY -0.00010 0.00035 0.00010 0.00086 -0.00035 149 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 150 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 151 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 152 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 153 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 154 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 155 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 156 20 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 157 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 158 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 159 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 160 2PZ 0.00104 -0.00053 0.00061 -0.00291 0.00067 161 3S 0.00004 0.00037 0.00019 0.00034 0.00034 162 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00056 163 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 164 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 165 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 166 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 167 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 168 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 169 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 171 21 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 172 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 173 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 174 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 175 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 176 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 177 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 178 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 179 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 180 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 181 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 182 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 183 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 184 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 185 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 187 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 188 23 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 189 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.06108 0.32600 33 2PX 0.00137 0.00135 0.34895 34 2PY -0.00186 -0.00372 -0.01260 0.41139 35 2PZ -0.00409 0.00570 -0.03323 -0.01965 0.39186 36 3S -0.19678 0.28869 -0.04143 0.00159 0.00461 37 3PX 0.00513 -0.00814 0.20156 0.02642 0.03981 38 3PY 0.00719 0.00824 0.02145 0.13271 -0.01204 39 3PZ 0.00797 -0.01693 0.04362 0.00316 0.16555 40 4XX -0.01165 -0.01268 -0.00008 -0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 42 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 43 4XY 0.00144 -0.00305 -0.00713 -0.00233 0.00297 44 4XZ 0.00268 -0.00572 0.00067 0.00585 0.00628 45 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 46 4 C 1S 0.01820 -0.03387 0.01247 0.03914 -0.06920 47 2S -0.03656 0.06338 -0.02887 -0.07810 0.14401 48 2PX -0.01016 0.01981 0.18250 0.00828 0.15740 49 2PY -0.03660 0.07636 -0.00834 -0.05067 0.15691 50 2PZ 0.07344 -0.14774 0.12419 0.15364 -0.18244 51 3S 0.00947 0.01598 -0.01394 -0.09103 0.06288 52 3PX 0.00716 -0.00751 0.12105 0.02350 0.07216 53 3PY -0.00664 0.01372 0.00596 0.00956 0.08829 54 3PZ 0.00572 -0.03328 0.06022 0.05155 -0.01035 55 4XX 0.00197 -0.00391 0.00460 0.00268 -0.00489 56 4YY 0.00121 -0.00333 0.00045 0.01327 -0.00352 57 4ZZ -0.00362 0.00683 -0.00425 -0.00905 -0.00331 58 4XY -0.00128 0.00250 0.00553 0.00056 0.00434 59 4XZ 0.00125 -0.00243 -0.00985 0.00316 -0.00244 60 4YZ 0.00482 -0.00896 0.00406 -0.00230 -0.00890 61 5 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 62 2S -0.01207 0.02472 0.00396 -0.03066 0.06995 63 6 H 1S 0.01303 -0.02811 0.00993 0.00382 -0.04387 64 2S 0.01856 -0.03297 0.02490 -0.00036 -0.09600 65 7 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 66 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 67 2PX 0.00614 -0.01796 0.00239 0.00664 0.00500 68 2PY 0.00131 -0.00281 0.01762 0.01473 0.00876 69 2PZ 0.00598 -0.01531 0.01206 0.00694 0.00835 70 3S -0.00273 -0.01789 0.00113 0.04084 -0.00820 71 3PX 0.00469 -0.01285 0.00854 0.00807 0.02081 72 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01393 73 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 74 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 75 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 76 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 77 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 78 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 79 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 80 8 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 81 2S -0.00405 0.00722 -0.03565 -0.01617 -0.03080 82 9 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 83 2S 0.00088 -0.01176 -0.01513 -0.00319 -0.00713 84 2PX -0.00337 0.00217 -0.09618 -0.03274 -0.05345 85 2PY 0.00036 -0.00341 -0.02837 -0.01781 -0.01151 86 2PZ -0.00708 0.00896 -0.08500 -0.02217 -0.05580 87 3S 0.01627 -0.00059 -0.03824 -0.03810 0.00095 88 3PX 0.00364 -0.00783 -0.05824 -0.02308 -0.04996 89 3PY -0.00003 -0.00570 -0.03775 0.00624 -0.02707 90 3PZ 0.00155 0.00701 -0.05985 -0.01613 -0.01994 91 4XX -0.00145 0.00260 -0.00450 -0.00217 -0.00488 92 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 93 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 94 4XY -0.00060 0.00158 -0.00189 0.00082 -0.00154 95 4XZ -0.00108 0.00262 -0.00601 -0.00200 -0.00294 96 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 97 10 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 98 2S 0.00655 -0.01226 0.04793 0.01064 0.04127 99 11 H 1S -0.05974 0.11313 -0.03570 0.26354 -0.01520 100 2S -0.01318 0.02654 -0.02585 0.24291 0.00123 101 12 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 102 2S -0.00361 0.01354 -0.02064 -0.02462 -0.02719 103 13 C 1S 0.01244 -0.02357 -0.03607 0.02997 0.04416 104 2S -0.02396 0.03949 0.07420 -0.05500 -0.09016 105 2PX 0.04790 -0.10349 -0.10582 0.09322 0.15610 106 2PY -0.02374 0.04947 0.08843 -0.03184 -0.07089 107 2PZ -0.04592 0.09406 0.13906 -0.08289 -0.13093 108 3S 0.00574 0.02216 0.05715 -0.11778 -0.11982 109 3PX 0.00940 -0.03226 -0.05670 0.04711 0.07740 110 3PY -0.00508 0.00884 0.04981 0.00332 -0.03349 111 3PZ -0.00844 0.03021 0.07259 -0.04275 -0.05937 112 4XX -0.00124 0.00156 -0.00791 -0.00281 -0.00508 113 4YY 0.00066 -0.00218 -0.00160 0.00988 0.00164 114 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 115 4XY 0.00307 -0.00569 -0.00321 -0.00243 0.00650 116 4XZ 0.00456 -0.00898 -0.00380 0.00623 0.00419 117 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 118 14 H 1S 0.00836 -0.01923 -0.00781 0.00216 0.03479 119 2S 0.01324 -0.02578 0.00586 0.01065 0.08286 120 15 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01466 121 2S 0.01198 -0.02844 -0.06285 0.00792 0.01757 122 16 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 123 2S 0.00482 -0.00915 -0.01152 0.01815 0.01179 124 2PX -0.00233 0.01074 0.01517 -0.00543 -0.01074 125 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 126 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 127 3S -0.00249 -0.01275 0.02496 0.07999 0.03943 128 3PX 0.00056 0.00525 0.01174 -0.00078 -0.01384 129 3PY 0.00694 -0.02183 -0.01114 0.05357 0.01823 130 3PZ -0.00008 -0.00678 -0.00008 0.00806 0.01469 131 4XX 0.00016 -0.00042 0.00365 0.00128 0.00196 132 4YY -0.00049 0.00081 -0.00065 -0.00189 -0.00247 133 4ZZ -0.00026 0.00065 -0.00200 -0.00081 -0.00116 134 4XY 0.00116 -0.00266 -0.00330 0.00360 0.00442 135 4XZ -0.00026 0.00086 0.00015 -0.00083 -0.00124 136 4YZ -0.00106 0.00215 0.00485 -0.00279 -0.00362 137 17 H 1S -0.00412 0.01082 0.00465 -0.01090 -0.01587 138 2S -0.00541 0.01200 0.00030 -0.02098 -0.02861 139 18 H 1S -0.00199 0.00839 0.02438 -0.00437 -0.00381 140 2S -0.00264 0.00790 0.03234 -0.01229 -0.00476 141 19 O 1S 0.00002 -0.00146 0.00291 0.00133 0.00101 142 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 143 2PX -0.00122 0.00718 -0.00222 -0.00519 -0.00201 144 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 145 2PZ -0.00102 0.00620 0.00801 0.00389 0.00418 146 3S 0.00101 0.00704 -0.01489 -0.00945 0.00560 147 3PX -0.00035 0.00720 0.00158 -0.00442 0.00312 148 3PY -0.00002 0.00141 -0.00583 -0.00675 -0.00124 149 3PZ -0.00184 0.00707 0.00302 0.00182 -0.00072 150 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 151 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 152 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 153 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 154 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 155 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 156 20 O 1S -0.00086 0.00337 -0.01007 -0.00120 -0.00238 157 2S 0.00268 -0.00669 0.02196 0.00203 0.00742 158 2PX 0.00889 -0.01757 0.06628 0.01290 0.02472 159 2PY 0.00038 0.00094 -0.00086 -0.00425 -0.00146 160 2PZ 0.00866 -0.01317 0.06209 0.01558 0.02921 161 3S 0.00061 -0.01746 0.05592 0.00874 0.00523 162 3PX 0.00485 -0.01409 0.05226 0.01129 0.01698 163 3PY -0.00011 0.00345 -0.00651 -0.00475 -0.00072 164 3PZ 0.00749 -0.00983 0.05297 0.01507 0.02888 165 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00168 166 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 167 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 168 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 169 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 170 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 171 21 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 172 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00187 173 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 174 2PY -0.00231 0.00450 -0.02133 -0.00326 -0.00770 175 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 176 3S -0.00011 -0.00143 -0.01460 -0.00083 -0.00542 177 3PX -0.00091 0.00222 -0.00299 -0.00133 -0.00394 178 3PY -0.00177 0.00297 -0.02403 -0.00635 -0.01165 179 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 180 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 181 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 182 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 183 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 184 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 185 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 186 22 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 187 2S 0.00193 -0.00161 0.02778 0.00339 0.00985 188 23 H 1S -0.00090 0.00132 -0.00532 -0.00104 -0.00239 189 2S -0.00194 0.00386 -0.01247 -0.00334 -0.00851 36 37 38 39 40 36 3S 0.29356 37 3PX -0.03135 0.13458 38 3PY -0.00442 0.02086 0.05436 39 3PZ -0.02128 0.05104 0.00139 0.08688 40 4XX -0.01007 -0.00215 -0.00209 -0.00293 0.00127 41 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 42 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 43 4XY -0.00191 -0.00336 -0.00167 -0.00001 0.00012 44 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 45 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 46 4 C 1S -0.01204 -0.00123 0.01123 -0.01450 0.00275 47 2S 0.03990 0.00105 -0.02913 0.03845 -0.00570 48 2PX 0.00230 0.13404 0.01795 0.08768 -0.00647 49 2PY 0.05280 0.00032 -0.00611 0.07191 -0.00277 50 2PZ -0.16228 0.05750 0.06278 -0.04941 0.00710 51 3S -0.02058 -0.00534 -0.01666 0.00407 -0.00163 52 3PX -0.01950 0.08767 0.01809 0.04372 -0.00327 53 3PY 0.00712 0.01721 0.00191 0.04173 -0.00219 54 3PZ -0.03123 0.03952 0.01564 0.00713 0.00056 55 4XX -0.00338 0.00206 0.00127 -0.00047 0.00031 56 4YY -0.00244 0.00142 0.00390 -0.00120 -0.00012 57 4ZZ 0.00650 -0.00442 -0.00289 -0.00262 0.00007 58 4XY 0.00289 0.00489 -0.00013 0.00337 -0.00022 59 4XZ 0.00011 -0.00561 -0.00002 -0.00236 0.00014 60 4YZ -0.01073 0.00132 -0.00060 -0.00332 0.00052 61 5 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 62 2S 0.04600 0.00682 -0.01435 0.04555 -0.00094 63 6 H 1S -0.05137 -0.00537 0.00706 -0.01815 0.00274 64 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 65 7 C 1S -0.00191 -0.00291 0.00120 -0.00259 0.00024 66 2S -0.00263 0.00729 0.00026 0.00498 -0.00030 67 2PX 0.00496 0.01485 -0.01266 -0.00067 0.00127 68 2PY -0.00300 0.01430 -0.00282 0.01855 -0.00119 69 2PZ -0.00919 0.02575 -0.00905 -0.00178 0.00139 70 3S -0.00973 0.00298 0.00289 -0.00038 0.00013 71 3PX 0.00119 0.01713 -0.00775 0.00678 0.00033 72 3PY -0.00634 -0.01235 0.00361 -0.00139 0.00014 73 3PZ -0.00801 0.01411 -0.00454 -0.00698 0.00142 74 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 75 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 76 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 77 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 78 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 79 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 80 8 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 81 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 82 9 C 1S 0.00643 -0.00004 0.00140 0.00539 -0.00117 83 2S -0.00116 -0.00216 -0.00541 -0.00890 0.00203 84 2PX -0.00328 -0.06339 -0.00958 -0.04567 0.00413 85 2PY -0.00311 -0.01664 0.00036 -0.02345 0.00260 86 2PZ 0.03657 -0.06051 -0.02169 -0.04285 0.00356 87 3S 0.01385 -0.01593 -0.01742 -0.01386 0.00247 88 3PX -0.00397 -0.04195 -0.00784 -0.03717 0.00353 89 3PY -0.00071 -0.02789 -0.00033 -0.02218 0.00196 90 3PZ 0.01977 -0.03871 -0.01252 -0.02313 0.00187 91 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 92 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 93 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 94 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 95 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 96 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 97 10 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 98 2S -0.03277 0.04294 0.01626 0.02357 -0.00068 99 11 H 1S 0.11157 -0.00249 0.08502 -0.01080 -0.00811 100 2S 0.03260 0.00815 0.07297 0.00334 -0.00547 101 12 H 1S 0.00683 -0.00885 0.00887 -0.00707 0.00003 102 2S 0.01579 -0.02051 0.00300 -0.01989 0.00000 103 13 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 104 2S 0.01380 0.01259 -0.01501 -0.01805 0.00325 105 2PX -0.06880 -0.04389 0.00852 0.05917 0.00835 106 2PY 0.03174 0.03957 -0.01131 -0.02974 0.00373 107 2PZ 0.09340 0.03898 -0.01734 -0.04187 0.00582 108 3S -0.00960 -0.01346 -0.02718 -0.03146 0.00542 109 3PX -0.01392 -0.02375 0.00356 0.02816 0.00302 110 3PY 0.00117 0.02541 -0.00174 -0.00868 0.00205 111 3PZ 0.02437 0.02247 -0.00470 -0.01695 0.00314 112 4XX 0.00363 -0.00668 -0.00209 -0.00403 0.00072 113 4YY -0.00155 0.00045 0.00350 0.00121 -0.00030 114 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 115 4XY -0.00384 -0.00178 -0.00226 0.00329 0.00043 116 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 117 4YZ 0.00518 0.00284 0.00179 -0.00106 0.00007 118 14 H 1S -0.03973 0.00861 -0.00045 0.01726 -0.00315 119 2S -0.04434 0.02828 0.00503 0.03715 -0.00459 120 15 H 1S -0.01004 -0.02695 -0.01210 0.00690 0.00852 121 2S -0.00441 -0.04469 -0.01397 -0.00203 0.00744 122 16 C 1S 0.00063 0.00005 -0.00297 -0.00497 0.00045 123 2S -0.00690 -0.00391 0.00873 0.00965 -0.00095 124 2PX -0.01494 0.01466 0.02170 -0.02705 0.00047 125 2PY -0.02630 -0.01499 0.01261 0.01784 -0.00243 126 2PZ -0.01129 -0.00689 -0.01256 0.01018 -0.00109 127 3S -0.00945 0.02905 0.02681 0.03636 -0.00264 128 3PX -0.01044 0.00962 0.01197 -0.01674 -0.00002 129 3PY -0.01954 -0.00004 0.01613 0.01327 -0.00159 130 3PZ -0.00764 -0.00018 -0.00304 0.01048 -0.00061 131 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 132 4YY 0.00049 -0.00173 -0.00037 -0.00042 0.00006 133 4ZZ 0.00034 -0.00215 0.00033 -0.00125 0.00010 134 4XY -0.00074 -0.00167 -0.00002 0.00246 0.00019 135 4XZ 0.00067 0.00003 0.00076 -0.00127 0.00006 136 4YZ 0.00239 0.00205 -0.00053 -0.00114 0.00022 137 17 H 1S 0.01434 -0.00148 0.00439 -0.00934 0.00148 138 2S 0.01287 -0.01139 0.00184 -0.01853 0.00239 139 18 H 1S -0.00714 0.02215 0.00996 -0.01260 -0.00032 140 2S -0.00384 0.02883 0.00251 -0.01210 -0.00043 141 19 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 142 2S -0.01157 -0.00614 0.00614 -0.00469 0.00034 143 2PX -0.01282 -0.00674 0.01518 -0.00523 0.00028 144 2PY -0.00840 -0.00804 -0.00076 -0.00886 0.00028 145 2PZ -0.00223 -0.00040 0.01152 0.00888 -0.00064 146 3S -0.00785 -0.01129 0.00440 0.00202 -0.00003 147 3PX -0.00781 -0.00337 0.01145 0.00045 -0.00008 148 3PY -0.00526 -0.00638 -0.00116 -0.00584 0.00023 149 3PZ -0.00102 -0.00407 0.00956 0.00421 -0.00059 150 4XX -0.00078 0.00132 0.00004 0.00027 0.00006 151 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 152 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 153 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 154 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 155 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 156 20 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 157 2S 0.00390 0.00682 -0.00694 0.01295 -0.00007 158 2PX -0.04869 0.04551 0.02806 0.03115 0.00328 159 2PY -0.02109 -0.01180 -0.00720 0.01288 0.00016 160 2PZ -0.09213 0.03824 0.05303 0.04298 0.00251 161 3S -0.02043 0.02385 -0.00111 0.02508 -0.00018 162 3PX -0.04106 0.03456 0.02404 0.02365 0.00191 163 3PY -0.00960 -0.01158 -0.00614 0.00743 -0.00012 164 3PZ -0.06530 0.03392 0.03855 0.03639 0.00158 165 4XX 0.00033 -0.00300 -0.00034 -0.00159 0.00023 166 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 167 4ZZ 0.00200 0.00059 -0.00102 0.00014 -0.00017 168 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 169 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 170 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 171 21 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 172 2S 0.00582 -0.00377 -0.00123 -0.00621 -0.00003 173 2PX 0.01153 -0.00373 -0.00221 -0.01195 -0.00057 174 2PY 0.01393 -0.01393 0.00028 -0.01122 -0.00046 175 2PZ 0.00544 0.00371 -0.00570 0.00117 -0.00027 176 3S 0.00443 -0.00691 -0.00086 -0.00892 0.00036 177 3PX 0.00017 -0.00163 0.00249 -0.00283 -0.00001 178 3PY 0.00332 -0.01832 -0.00133 -0.01093 0.00026 179 3PZ -0.00744 0.00652 0.00363 0.00588 0.00012 180 4XX -0.00272 0.00165 0.00215 0.00123 0.00011 181 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 -0.00018 -0.00126 -0.00035 -0.00006 183 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 184 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 185 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 186 22 H 1S -0.01620 0.00530 0.01053 0.00920 0.00061 187 2S -0.02884 0.01287 0.01947 0.01837 0.00067 188 23 H 1S 0.01209 -0.00158 -0.00876 -0.00402 -0.00031 189 2S 0.02084 -0.00650 -0.01474 -0.00777 -0.00056 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ 0.00034 0.00007 -0.00002 0.00090 45 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 46 4 C 1S 0.00161 -0.00434 -0.00115 0.00133 0.00435 47 2S -0.00337 0.00759 0.00233 -0.00236 -0.00871 48 2PX -0.00018 0.00511 -0.00459 0.01200 -0.00393 49 2PY -0.01232 0.00900 -0.00024 -0.00174 0.00305 50 2PZ 0.00173 0.00395 -0.00387 0.00221 0.00980 51 3S -0.00546 0.00806 0.00182 -0.00125 -0.00542 52 3PX -0.00019 0.00416 -0.00308 0.00835 -0.00080 53 3PY -0.00297 0.00397 0.00027 0.00080 -0.00012 54 3PZ 0.00071 0.00238 -0.00168 0.00240 0.00183 55 4XX -0.00004 -0.00013 -0.00014 0.00008 0.00041 56 4YY 0.00096 -0.00047 -0.00005 0.00026 -0.00008 57 4ZZ -0.00069 0.00016 0.00003 -0.00040 0.00031 58 4XY 0.00013 -0.00017 0.00001 -0.00009 -0.00014 59 4XZ 0.00045 -0.00046 0.00021 0.00017 -0.00007 60 4YZ -0.00038 0.00038 0.00005 -0.00030 0.00039 61 5 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 62 2S -0.00367 0.00154 -0.00001 0.00003 0.00036 63 6 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 64 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 65 7 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 66 2S 0.00036 0.00038 0.00025 0.00107 0.00040 67 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 68 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 69 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 70 3S 0.00170 0.00004 0.00048 0.00208 0.00116 71 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 72 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 73 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 74 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 75 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 76 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 77 4XY -0.00012 0.00002 0.00009 0.00026 0.00010 78 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 79 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 80 8 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 81 2S -0.00042 -0.00109 -0.00013 -0.00197 -0.00006 82 9 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 83 2S -0.00132 0.00005 0.00072 0.00281 0.00076 84 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 85 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 86 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 87 3S -0.00286 0.00019 0.00121 0.00361 0.00034 88 3PX -0.00205 0.00070 0.00115 0.00414 0.00204 89 3PY 0.00003 -0.00085 0.00007 0.00154 0.00065 90 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 91 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 92 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 93 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 94 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 95 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 96 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 97 10 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 98 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 99 11 H 1S 0.01662 -0.01016 -0.00237 0.00185 -0.00063 100 2S 0.01575 -0.00812 -0.00162 0.00344 -0.00082 101 12 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 102 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 103 13 C 1S 0.00156 -0.00143 0.00238 0.00437 -0.00280 104 2S -0.00345 0.00169 -0.00462 -0.00809 0.00538 105 2PX 0.00282 -0.00375 0.00337 0.00315 -0.00632 106 2PY -0.00944 0.00316 0.00344 -0.00565 -0.00256 107 2PZ -0.00290 -0.00993 -0.00553 -0.00345 0.00441 108 3S -0.00724 0.00263 -0.00421 -0.01029 0.00641 109 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 110 3PY -0.00365 0.00115 0.00156 -0.00312 -0.00078 111 3PZ -0.00214 -0.00367 -0.00259 -0.00117 0.00221 112 4XX -0.00025 -0.00050 0.00023 -0.00024 -0.00007 113 4YY 0.00084 -0.00035 -0.00017 0.00032 0.00012 114 4ZZ -0.00041 0.00080 0.00011 0.00005 -0.00032 115 4XY -0.00024 0.00003 0.00014 0.00001 -0.00019 116 4XZ 0.00014 0.00018 0.00017 0.00018 -0.00010 117 4YZ 0.00018 -0.00051 -0.00025 0.00001 0.00011 118 14 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 119 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 120 15 H 1S -0.00239 -0.00292 0.00078 -0.00298 -0.00156 121 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 122 16 C 1S -0.00142 0.00046 0.00079 -0.00011 -0.00080 123 2S 0.00319 -0.00115 -0.00142 0.00021 0.00154 124 2PX -0.00069 0.00134 0.00048 0.00108 -0.00075 125 2PY 0.00808 -0.00239 -0.00547 0.00207 0.00493 126 2PZ 0.00084 -0.00022 -0.00059 -0.00078 0.00059 127 3S 0.00575 -0.00201 -0.00198 0.00035 0.00156 128 3PX 0.00022 0.00032 0.00015 0.00028 -0.00036 129 3PY 0.00556 -0.00155 -0.00250 0.00257 0.00195 130 3PZ 0.00032 0.00032 -0.00042 -0.00025 0.00007 131 4XX -0.00010 0.00014 0.00020 0.00013 -0.00011 132 4YY 0.00009 -0.00005 -0.00026 -0.00024 0.00023 133 4ZZ -0.00023 0.00001 0.00012 -0.00004 -0.00014 134 4XY 0.00016 -0.00019 0.00005 0.00006 -0.00017 135 4XZ -0.00006 0.00004 0.00001 0.00006 -0.00001 136 4YZ -0.00012 -0.00025 -0.00011 -0.00007 0.00011 137 17 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 138 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 139 18 H 1S -0.00102 0.00149 0.00087 0.00039 -0.00054 140 2S -0.00202 0.00252 0.00114 0.00120 -0.00035 141 19 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 142 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 143 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 144 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 145 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 146 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 147 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 148 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 149 3PZ 0.00085 -0.00068 -0.00053 -0.00291 -0.00055 150 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 151 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 152 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 153 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 154 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 156 20 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 157 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 158 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 159 2PY 0.00000 -0.00011 -0.00006 -0.00041 -0.00032 160 2PZ 0.00015 0.00078 -0.00019 0.00164 -0.00033 161 3S -0.00078 0.00104 -0.00071 0.00046 0.00033 162 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 163 3PY 0.00010 -0.00035 0.00010 -0.00087 -0.00035 164 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 165 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 166 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 167 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 168 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 169 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 170 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 171 21 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 172 2S -0.00029 0.00021 0.00009 0.00103 0.00011 173 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 174 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 175 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 176 3S -0.00018 0.00015 0.00023 0.00132 0.00028 177 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 178 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 179 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 180 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 181 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 182 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 183 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 184 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 185 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 187 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 188 23 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 189 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.06255 0.32755 48 2PX -0.00140 0.00252 0.35515 49 2PY -0.00097 -0.00036 0.00138 0.41443 50 2PZ -0.00131 -0.00543 -0.03125 -0.00023 0.40212 51 3S -0.15830 0.24228 0.00292 -0.01318 0.04226 52 3PX 0.00113 -0.00315 0.21934 0.01073 0.03526 53 3PY -0.00251 0.01344 0.02697 0.13649 0.00084 54 3PZ -0.00982 0.03047 0.04209 0.01217 0.12272 55 4XX -0.01240 -0.01304 0.00071 0.00285 0.00347 56 4YY -0.01693 -0.00310 0.00128 -0.01322 0.00402 57 4ZZ -0.01781 -0.00166 -0.00664 0.01342 -0.00166 58 4XY 0.00134 -0.00254 0.00125 -0.00159 -0.00728 59 4XZ 0.00350 -0.00743 -0.00287 -0.00739 -0.00687 60 4YZ -0.00175 0.00281 -0.00873 0.00073 0.01435 61 5 H 1S 0.01228 -0.02561 0.00302 0.04307 -0.02280 62 2S 0.01413 -0.02480 0.01687 0.08410 -0.04848 63 6 H 1S -0.06047 0.11437 -0.10770 0.13131 0.20429 64 2S -0.01307 0.02614 -0.10364 0.11573 0.18744 65 7 C 1S -0.00081 0.00203 -0.00961 -0.00215 -0.00592 66 2S 0.00108 -0.00181 0.02494 0.00412 0.01178 67 2PX 0.00283 -0.00628 0.07963 0.01586 0.04182 68 2PY 0.00030 -0.00018 -0.00870 -0.00476 -0.00047 69 2PZ 0.00256 -0.00486 0.07393 0.01329 0.03685 70 3S 0.00322 -0.01717 0.02582 0.00651 0.04042 71 3PX 0.00175 -0.00019 0.07630 0.02020 0.03053 72 3PY 0.00071 -0.00700 -0.03392 -0.00774 -0.00101 73 3PZ 0.00133 -0.00757 0.04358 0.00502 0.03447 74 4XX -0.00011 0.00030 0.00113 0.00025 0.00034 75 4YY -0.00013 0.00012 0.00060 -0.00051 0.00067 76 4ZZ -0.00033 0.00043 -0.00323 -0.00056 -0.00212 77 4XY 0.00019 -0.00064 0.00062 0.00022 0.00096 78 4XZ -0.00001 0.00032 -0.00079 0.00004 -0.00078 79 4YZ 0.00005 -0.00062 -0.00010 0.00000 0.00077 80 8 H 1S -0.00026 -0.00090 -0.01477 -0.00167 -0.00642 81 2S -0.00046 -0.00318 -0.04093 -0.01070 -0.01042 82 9 C 1S -0.00147 0.00123 -0.00411 -0.00076 -0.00342 83 2S 0.00106 -0.00455 0.01445 0.00061 0.01439 84 2PX 0.00434 -0.01454 0.01847 0.00451 0.02131 85 2PY 0.00049 -0.00143 0.00664 0.00325 0.00218 86 2PZ 0.00469 -0.01529 0.00157 0.00046 0.01566 87 3S 0.00628 0.00376 0.02071 0.00930 -0.00712 88 3PX 0.00386 -0.01646 0.02051 0.00477 0.03439 89 3PY 0.00121 -0.01052 -0.00788 -0.00273 0.01736 90 3PZ 0.00700 -0.00538 0.00983 0.00210 -0.00169 91 4XX -0.00017 0.00025 -0.00359 -0.00040 -0.00053 92 4YY -0.00029 -0.00008 0.00185 -0.00028 0.00138 93 4ZZ -0.00095 0.00042 -0.00117 -0.00018 -0.00156 94 4XY -0.00007 -0.00026 -0.00515 -0.00109 -0.00182 95 4XZ -0.00034 0.00041 -0.00639 -0.00051 -0.00303 96 4YZ 0.00007 -0.00025 -0.00503 -0.00085 -0.00227 97 10 H 1S -0.00109 0.00302 0.02316 0.00384 0.00499 98 2S -0.00149 0.00769 0.03343 0.00295 -0.00292 99 11 H 1S 0.01202 -0.02505 0.00096 -0.03529 0.02659 100 2S 0.01331 -0.02557 0.00977 -0.07177 0.04539 101 12 H 1S -0.00834 0.01854 0.00155 -0.03521 -0.00164 102 2S -0.01169 0.02553 -0.00346 -0.06911 -0.01170 103 13 C 1S -0.00306 0.00583 0.00800 0.00177 -0.01006 104 2S 0.00645 -0.01548 -0.01868 -0.00611 0.02653 105 2PX -0.00664 0.01796 -0.01459 0.00155 -0.04034 106 2PY 0.00144 -0.00333 -0.00706 0.00385 0.00504 107 2PZ 0.01299 -0.03365 -0.02311 -0.01220 0.03950 108 3S 0.00807 -0.01543 -0.07166 0.00864 0.03254 109 3PX -0.00507 0.01254 -0.00725 -0.01112 -0.03982 110 3PY 0.00350 -0.00783 -0.01742 0.00438 0.01673 111 3PZ 0.00772 -0.01716 -0.00500 -0.00144 0.02931 112 4XX 0.00040 -0.00111 -0.00869 -0.00081 -0.00240 113 4YY 0.00066 -0.00161 -0.00031 -0.00172 0.00373 114 4ZZ -0.00193 0.00383 0.00968 0.00408 -0.00456 115 4XY -0.00036 0.00095 -0.00075 0.00158 -0.00273 116 4XZ 0.00028 -0.00057 -0.00042 -0.00099 0.00335 117 4YZ 0.00043 -0.00131 0.00132 -0.00070 0.00275 118 14 H 1S -0.00765 0.01861 0.02815 0.01507 -0.01740 119 2S -0.01117 0.02683 0.07206 0.02255 -0.02836 120 15 H 1S 0.00146 -0.00211 -0.03905 -0.00247 -0.01315 121 2S 0.00149 -0.00233 -0.03686 0.00133 -0.01424 122 16 C 1S -0.00268 0.00518 0.00449 -0.00369 -0.00385 123 2S 0.00477 -0.00902 -0.01318 0.00692 0.00530 124 2PX -0.00575 0.00901 0.01475 -0.01711 -0.00025 125 2PY 0.00391 -0.00924 0.01091 -0.01171 0.02808 126 2PZ 0.00545 -0.01011 -0.01766 0.01848 -0.00079 127 3S 0.01276 -0.02471 -0.01194 0.02743 0.02149 128 3PX -0.00401 0.00652 0.00232 -0.02113 0.00156 129 3PY 0.00322 -0.00782 0.02237 -0.00754 0.02812 130 3PZ 0.00300 -0.00543 0.00004 0.01412 0.00024 131 4XX -0.00003 0.00016 0.00104 0.00096 0.00004 132 4YY -0.00013 0.00028 -0.00171 -0.00189 0.00034 133 4ZZ -0.00007 -0.00015 0.00005 0.00125 -0.00056 134 4XY -0.00012 0.00054 -0.00063 -0.00033 -0.00079 135 4XZ -0.00034 0.00061 0.00073 -0.00126 0.00051 136 4YZ 0.00016 -0.00069 -0.00022 -0.00093 0.00099 137 17 H 1S -0.00055 0.00024 -0.00220 -0.00239 -0.00167 138 2S -0.00112 0.00004 0.00425 -0.00404 0.00328 139 18 H 1S -0.00129 0.00194 0.00672 0.00025 -0.00058 140 2S -0.00201 0.00358 0.02594 0.00482 0.00549 141 19 O 1S 0.00017 -0.00032 0.00064 -0.00007 0.00055 142 2S 0.00030 -0.00040 -0.00314 -0.00067 -0.00034 143 2PX -0.00062 -0.00050 -0.02007 -0.00058 -0.01189 144 2PY 0.00034 -0.00148 0.00167 0.00222 -0.00108 145 2PZ -0.00117 0.00070 -0.02972 -0.00332 -0.01574 146 3S -0.00277 0.00563 0.00737 0.00387 -0.00662 147 3PX -0.00096 0.00146 -0.01782 -0.00060 -0.01388 148 3PY -0.00088 0.00020 0.00990 0.00307 0.00115 149 3PZ -0.00123 0.00051 -0.03369 -0.00486 -0.01600 150 4XX 0.00038 -0.00036 0.00242 0.00028 0.00143 151 4YY 0.00014 -0.00032 0.00037 -0.00024 0.00065 152 4ZZ 0.00034 -0.00016 -0.00314 -0.00064 -0.00098 153 4XY -0.00004 0.00003 -0.00089 -0.00007 -0.00058 154 4XZ 0.00003 -0.00005 -0.00067 -0.00015 -0.00021 155 4YZ -0.00007 -0.00007 -0.00048 -0.00010 -0.00010 156 20 O 1S -0.00016 0.00196 -0.00628 0.00032 -0.00258 157 2S 0.00099 -0.00335 0.01491 -0.00049 0.00319 158 2PX 0.00076 -0.01200 0.02456 -0.00146 0.00916 159 2PY -0.00049 0.00001 -0.00757 -0.00365 -0.00455 160 2PZ -0.00063 -0.01549 0.01403 -0.00533 -0.00171 161 3S -0.00251 -0.00867 0.03775 -0.00003 0.02601 162 3PX -0.00044 -0.00850 0.01225 -0.00192 0.00782 163 3PY 0.00028 0.00156 -0.01626 -0.00301 -0.01028 164 3PZ -0.00024 -0.00918 0.00683 -0.00427 -0.00549 165 4XX 0.00010 -0.00042 -0.00075 -0.00008 -0.00040 166 4YY -0.00004 0.00018 0.00183 0.00015 -0.00016 167 4ZZ -0.00011 0.00126 -0.00155 0.00018 -0.00168 168 4XY 0.00000 0.00055 -0.00050 0.00025 -0.00059 169 4XZ -0.00013 0.00040 -0.00269 -0.00003 -0.00094 170 4YZ -0.00002 0.00061 -0.00133 0.00015 -0.00007 171 21 C 1S -0.00021 0.00037 -0.00255 -0.00074 -0.00130 172 2S 0.00045 -0.00093 0.01070 0.00231 0.00345 173 2PX 0.00019 0.00090 0.00184 0.00183 -0.00043 174 2PY 0.00002 0.00104 -0.01262 -0.00063 -0.00513 175 2PZ 0.00044 0.00038 0.00406 -0.00065 -0.00103 176 3S 0.00163 -0.00175 0.00664 0.00142 0.00527 177 3PX 0.00074 -0.00010 -0.02493 -0.00074 -0.00664 178 3PY -0.00013 0.00005 -0.01587 -0.00148 -0.00357 179 3PZ 0.00020 -0.00051 0.00433 -0.00234 -0.00296 180 4XX -0.00009 -0.00044 -0.00044 -0.00025 -0.00041 181 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 -0.00040 -0.00004 -0.00036 183 4XY -0.00002 -0.00011 0.00120 0.00009 0.00047 184 4XZ -0.00017 -0.00039 -0.00042 -0.00028 -0.00030 185 4YZ -0.00001 -0.00058 0.00207 -0.00005 0.00072 186 22 H 1S -0.00043 -0.00223 -0.00288 -0.00129 -0.00121 187 2S -0.00064 -0.00291 -0.02268 -0.00476 -0.01122 188 23 H 1S 0.00050 0.00107 0.00436 0.00073 0.00111 189 2S 0.00031 0.00288 -0.01399 0.00266 -0.00045 51 52 53 54 55 51 3S 0.23666 52 3PX 0.00653 0.14683 53 3PY -0.00804 0.02136 0.05806 54 3PZ 0.02201 0.04331 0.01311 0.05819 55 4XX -0.00857 0.00095 0.00047 0.00024 0.00073 56 4YY -0.00280 0.00122 -0.00303 0.00086 0.00012 57 4ZZ 0.00017 -0.00369 0.00273 -0.00117 0.00023 58 4XY -0.00508 -0.00039 0.00047 -0.00152 0.00013 59 4XZ -0.00603 -0.00244 -0.00263 -0.00329 0.00011 60 4YZ 0.00534 -0.00323 -0.00013 0.00261 0.00002 61 5 H 1S -0.06018 -0.00165 0.01990 0.00236 0.00081 62 2S -0.06560 0.00208 0.03592 0.00209 0.00146 63 6 H 1S 0.11163 -0.03752 0.03854 0.06087 -0.00203 64 2S 0.05136 -0.03642 0.02569 0.04161 0.00088 65 7 C 1S 0.00055 -0.00684 0.00000 -0.00510 -0.00013 66 2S 0.00014 0.01758 0.00211 0.00932 0.00020 67 2PX -0.01600 0.06941 0.02337 0.04610 0.00029 68 2PY -0.01388 -0.01267 -0.00347 -0.00076 0.00023 69 2PZ -0.01086 0.06699 0.02406 0.03744 0.00057 70 3S -0.01584 0.02582 0.00756 0.02020 0.00058 71 3PX -0.01134 0.06200 0.02274 0.03712 0.00019 72 3PY -0.00543 -0.02752 -0.00859 -0.01206 -0.00002 73 3PZ -0.00497 0.04225 0.01209 0.02569 0.00055 74 4XX -0.00046 0.00154 0.00065 0.00092 0.00000 75 4YY 0.00001 0.00039 -0.00041 0.00063 0.00001 76 4ZZ 0.00080 -0.00298 -0.00042 -0.00198 -0.00004 77 4XY 0.00111 0.00146 -0.00024 0.00013 -0.00005 78 4XZ -0.00195 -0.00054 0.00065 0.00062 0.00002 79 4YZ 0.00064 0.00051 -0.00063 0.00050 -0.00004 80 8 H 1S 0.00977 -0.01278 -0.00787 -0.00834 -0.00030 81 2S 0.01501 -0.03174 -0.01640 -0.01833 -0.00041 82 9 C 1S 0.00181 -0.00602 -0.00355 -0.00327 -0.00073 83 2S -0.00137 0.01485 0.00374 0.01038 0.00068 84 2PX 0.02214 0.02983 -0.00267 0.00666 -0.00075 85 2PY 0.01125 0.01357 0.00680 0.00129 0.00005 86 2PZ 0.00470 0.01379 -0.00870 0.01235 -0.00027 87 3S 0.00523 0.02070 0.00412 0.01026 0.00014 88 3PX 0.01597 0.02879 -0.00352 0.01177 0.00002 89 3PY -0.00057 0.00180 -0.00221 0.00331 0.00001 90 3PZ 0.00405 0.01374 -0.00166 0.00582 -0.00049 91 4XX -0.00201 -0.00155 -0.00031 0.00088 -0.00008 92 4YY -0.00025 0.00116 0.00011 0.00057 0.00000 93 4ZZ 0.00264 -0.00164 -0.00033 -0.00229 0.00003 94 4XY 0.00148 -0.00406 -0.00142 -0.00286 -0.00001 95 4XZ -0.00013 -0.00435 -0.00108 -0.00204 -0.00014 96 4YZ -0.00005 -0.00457 -0.00177 -0.00225 -0.00004 97 10 H 1S 0.00797 0.01782 0.01075 0.00167 0.00048 98 2S 0.00757 0.02039 0.01380 0.00012 0.00043 99 11 H 1S -0.05395 0.00252 -0.00018 0.01405 -0.00033 100 2S -0.05132 0.00957 -0.00649 0.02119 0.00003 101 12 H 1S 0.05321 -0.00062 -0.03275 0.00182 -0.00046 102 2S 0.05940 -0.00550 -0.04660 -0.00343 -0.00112 103 13 C 1S 0.00445 0.00641 0.00522 -0.00358 -0.00080 104 2S -0.01031 -0.01376 -0.00969 0.00673 0.00130 105 2PX -0.01306 -0.02221 0.01512 0.00045 -0.00055 106 2PY 0.01033 -0.00645 0.00586 -0.00697 0.00089 107 2PZ -0.02963 -0.01983 -0.03845 0.01133 0.00258 108 3S 0.01325 -0.04951 -0.02284 -0.00729 0.00150 109 3PX -0.00855 -0.01467 0.00354 -0.00515 -0.00067 110 3PY -0.00848 -0.01148 0.00722 -0.00016 0.00085 111 3PZ -0.00547 -0.00461 -0.01771 0.00544 0.00143 112 4XX -0.00076 -0.00586 -0.00178 -0.00163 -0.00001 113 4YY -0.00258 0.00026 -0.00013 0.00133 0.00005 114 4ZZ 0.00336 0.00567 0.00314 -0.00042 -0.00011 115 4XY -0.00144 -0.00151 0.00105 0.00007 -0.00001 116 4XZ -0.00060 0.00016 0.00100 0.00128 0.00005 117 4YZ -0.00064 0.00078 -0.00167 0.00106 0.00009 118 14 H 1S 0.02092 0.01981 0.02578 -0.00544 -0.00086 119 2S 0.02508 0.04660 0.03337 -0.00233 -0.00103 120 15 H 1S -0.01502 -0.03447 -0.00227 -0.00079 0.00050 121 2S -0.01376 -0.02833 -0.00082 -0.00004 0.00001 122 16 C 1S 0.01311 0.00380 -0.00348 -0.00236 -0.00035 123 2S -0.02268 -0.00986 0.00517 0.00299 0.00054 124 2PX 0.06530 0.02459 -0.01161 -0.01823 -0.00036 125 2PY -0.01717 0.01253 -0.00780 0.01600 -0.00008 126 2PZ -0.04683 -0.01384 0.02513 0.00413 0.00076 127 3S -0.06191 -0.01100 0.02380 0.01168 0.00171 128 3PX 0.03593 0.00871 -0.01073 -0.01062 -0.00035 129 3PY -0.01389 0.01969 0.00107 0.01567 0.00007 130 3PZ -0.02412 -0.00260 0.01506 0.00320 0.00046 131 4XX -0.00046 0.00163 0.00205 0.00065 0.00006 132 4YY 0.00085 -0.00143 -0.00180 0.00018 0.00000 133 4ZZ 0.00166 -0.00045 -0.00059 -0.00151 -0.00007 134 4XY -0.00174 -0.00133 0.00012 0.00093 -0.00001 135 4XZ 0.00292 0.00088 -0.00124 -0.00014 -0.00001 136 4YZ -0.00025 -0.00013 -0.00139 0.00026 0.00005 137 17 H 1S 0.01612 -0.00419 -0.01296 -0.00567 -0.00017 138 2S 0.02477 0.00014 -0.01710 -0.00732 -0.00038 139 18 H 1S 0.02356 0.01370 0.00498 -0.00836 0.00027 140 2S 0.02297 0.02957 0.00938 0.00074 0.00023 141 19 O 1S -0.00149 0.00036 -0.00011 0.00205 0.00009 142 2S 0.00641 -0.00155 -0.00105 -0.00568 -0.00030 143 2PX 0.00854 -0.02170 -0.00218 -0.01803 0.00010 144 2PY 0.00835 0.00126 0.00103 -0.00503 -0.00007 145 2PZ -0.01134 -0.03543 0.00041 -0.01215 -0.00015 146 3S 0.00587 0.00152 0.00014 -0.00464 -0.00071 147 3PX 0.00558 -0.02051 -0.00227 -0.01529 0.00000 148 3PY 0.00722 0.00686 0.00143 -0.00110 -0.00011 149 3PZ -0.00619 -0.03490 -0.00288 -0.01450 -0.00016 150 4XX -0.00044 0.00213 0.00082 0.00124 0.00003 151 4YY 0.00061 0.00047 -0.00010 0.00001 0.00001 152 4ZZ -0.00002 -0.00210 -0.00084 -0.00107 -0.00001 153 4XY 0.00006 -0.00107 -0.00008 -0.00071 0.00001 154 4XZ -0.00034 -0.00041 0.00016 -0.00001 0.00000 155 4YZ -0.00041 -0.00051 0.00017 0.00003 -0.00001 156 20 O 1S 0.00144 -0.00170 0.00117 -0.00120 0.00003 157 2S -0.00728 0.00502 -0.00105 0.00429 0.00029 158 2PX 0.02297 0.00607 -0.00431 -0.01173 0.00189 159 2PY -0.00490 -0.01113 -0.00433 -0.00845 -0.00082 160 2PZ 0.05107 -0.00745 -0.01535 -0.03940 0.00109 161 3S -0.00297 0.01932 -0.00177 0.00850 0.00056 162 3PX 0.01868 -0.00006 -0.00418 -0.01153 0.00131 163 3PY -0.00434 -0.01577 -0.00375 -0.00897 -0.00067 164 3PZ 0.03328 -0.00944 -0.01008 -0.02902 0.00086 165 4XX 0.00091 -0.00020 -0.00041 -0.00044 -0.00003 166 4YY 0.00034 0.00150 0.00035 0.00067 0.00004 167 4ZZ -0.00145 -0.00106 0.00060 0.00020 -0.00004 168 4XY -0.00080 0.00012 0.00034 0.00044 -0.00009 169 4XZ 0.00037 -0.00182 -0.00029 -0.00077 -0.00007 170 4YZ -0.00217 -0.00051 0.00048 0.00129 -0.00002 171 21 C 1S 0.00094 -0.00300 -0.00022 -0.00183 -0.00009 172 2S 0.00127 0.01040 0.00173 0.00465 0.00005 173 2PX 0.00188 0.00523 0.00230 0.00312 0.00001 174 2PY 0.00091 -0.00693 -0.00236 -0.00256 -0.00017 175 2PZ -0.00741 0.00285 -0.00161 0.00213 0.00037 176 3S 0.00125 0.00937 0.00196 0.00541 0.00004 177 3PX 0.00035 -0.01783 -0.00139 -0.00728 0.00007 178 3PY 0.00330 -0.00998 -0.00365 -0.00533 -0.00030 179 3PZ 0.00190 -0.00053 -0.00216 -0.00404 0.00023 180 4XX 0.00161 -0.00123 -0.00034 -0.00156 0.00007 181 4YY -0.00058 0.00008 0.00009 0.00036 -0.00007 182 4ZZ -0.00114 0.00004 0.00003 0.00055 0.00000 183 4XY 0.00034 0.00088 -0.00002 0.00038 0.00005 184 4XZ 0.00144 -0.00114 -0.00035 -0.00147 0.00000 185 4YZ 0.00193 0.00131 -0.00034 -0.00071 0.00005 186 22 H 1S 0.00698 -0.00701 -0.00194 -0.00765 0.00009 187 2S 0.01047 -0.02741 -0.00600 -0.02105 0.00027 188 23 H 1S -0.00792 0.00601 0.00032 0.00599 0.00017 189 2S -0.01359 -0.00451 0.00105 0.00647 0.00001 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00055 0.00110 58 4XY 0.00010 -0.00021 0.00077 59 4XZ 0.00028 -0.00017 0.00002 0.00070 60 4YZ -0.00007 0.00015 -0.00032 -0.00039 0.00134 61 5 H 1S 0.00187 0.00087 0.00413 0.00003 -0.00776 62 2S -0.00152 0.00200 0.00450 -0.00047 -0.00806 63 6 H 1S -0.00398 0.00568 -0.00595 -0.00815 0.01198 64 2S -0.00348 0.00601 -0.00552 -0.00608 0.01152 65 7 C 1S -0.00010 0.00004 0.00000 -0.00007 -0.00005 66 2S 0.00011 -0.00016 -0.00028 0.00010 -0.00032 67 2PX -0.00035 0.00074 -0.00042 0.00113 0.00001 68 2PY 0.00051 -0.00118 0.00071 -0.00026 0.00007 69 2PZ -0.00016 0.00058 0.00046 0.00087 0.00003 70 3S 0.00130 -0.00033 -0.00078 0.00070 0.00103 71 3PX -0.00030 0.00036 -0.00031 0.00039 -0.00091 72 3PY 0.00056 -0.00039 -0.00069 0.00028 0.00071 73 3PZ 0.00012 0.00040 -0.00021 0.00058 0.00087 74 4XX 0.00004 0.00008 0.00016 -0.00003 0.00005 75 4YY 0.00000 0.00000 -0.00008 0.00003 -0.00004 76 4ZZ -0.00003 -0.00006 0.00002 -0.00005 0.00001 77 4XY -0.00008 0.00023 -0.00031 0.00019 -0.00002 78 4XZ 0.00006 -0.00007 0.00031 -0.00005 0.00011 79 4YZ -0.00008 0.00020 -0.00030 0.00021 -0.00004 80 8 H 1S -0.00033 0.00053 -0.00141 0.00031 -0.00024 81 2S -0.00052 0.00087 -0.00233 0.00077 0.00015 82 9 C 1S -0.00019 -0.00079 0.00064 -0.00042 0.00008 83 2S -0.00014 0.00054 -0.00110 0.00088 -0.00014 84 2PX -0.00203 0.00379 -0.00483 0.00371 -0.00084 85 2PY -0.00055 0.00138 -0.00092 0.00057 -0.00005 86 2PZ -0.00171 0.00331 -0.00453 0.00410 -0.00075 87 3S -0.00167 0.00223 -0.00139 0.00138 -0.00157 88 3PX -0.00135 0.00275 -0.00429 0.00246 0.00007 89 3PY 0.00028 0.00112 -0.00220 0.00125 0.00037 90 3PZ -0.00116 0.00202 -0.00254 0.00261 -0.00142 91 4XX 0.00002 0.00034 -0.00016 0.00009 0.00004 92 4YY 0.00008 -0.00010 0.00001 -0.00003 -0.00002 93 4ZZ -0.00005 -0.00020 0.00016 -0.00007 0.00003 94 4XY 0.00003 -0.00001 -0.00002 0.00001 -0.00002 95 4XZ -0.00004 0.00024 -0.00009 0.00012 0.00001 96 4YZ -0.00001 -0.00005 -0.00005 0.00003 -0.00003 97 10 H 1S 0.00024 -0.00076 0.00114 -0.00097 0.00011 98 2S 0.00047 -0.00211 0.00285 -0.00166 -0.00013 99 11 H 1S 0.00812 -0.00390 0.00110 0.00251 -0.00540 100 2S 0.00887 -0.00647 0.00127 0.00294 -0.00316 101 12 H 1S -0.00128 -0.00063 -0.00001 0.00045 -0.00187 102 2S -0.00111 -0.00081 -0.00060 0.00118 -0.00241 103 13 C 1S 0.00084 -0.00123 -0.00009 0.00097 -0.00088 104 2S -0.00166 0.00202 0.00010 -0.00212 0.00188 105 2PX 0.00297 -0.00498 -0.00083 0.00441 -0.00293 106 2PY -0.00122 0.00142 0.00141 -0.00173 0.00217 107 2PZ -0.00318 0.00489 0.00066 -0.00494 0.00269 108 3S -0.00463 0.00426 -0.00151 -0.00276 0.00347 109 3PX 0.00173 -0.00267 0.00010 0.00257 -0.00249 110 3PY 0.00016 0.00012 0.00119 -0.00113 0.00223 111 3PZ -0.00177 0.00201 -0.00006 -0.00265 0.00177 112 4XX -0.00013 0.00034 -0.00024 0.00028 0.00002 113 4YY 0.00035 -0.00027 0.00006 0.00006 -0.00004 114 4ZZ -0.00012 -0.00016 0.00026 -0.00023 -0.00020 115 4XY -0.00008 -0.00007 -0.00006 0.00010 -0.00004 116 4XZ 0.00025 -0.00033 -0.00008 0.00020 0.00006 117 4YZ 0.00006 0.00005 0.00005 -0.00018 0.00002 118 14 H 1S 0.00025 -0.00164 0.00075 0.00061 -0.00052 119 2S 0.00042 -0.00286 0.00152 0.00015 -0.00176 120 15 H 1S 0.00001 -0.00025 -0.00095 0.00152 -0.00018 121 2S 0.00008 0.00050 -0.00209 0.00261 -0.00057 122 16 C 1S -0.00016 0.00006 -0.00019 0.00011 0.00014 123 2S 0.00029 -0.00012 0.00042 -0.00015 -0.00067 124 2PX 0.00029 -0.00036 0.00099 -0.00019 0.00117 125 2PY 0.00184 -0.00130 -0.00100 0.00036 0.00007 126 2PZ -0.00088 0.00025 0.00074 -0.00048 -0.00095 127 3S 0.00200 -0.00190 0.00316 -0.00127 -0.00103 128 3PX 0.00052 -0.00053 0.00054 -0.00016 0.00135 129 3PY 0.00223 -0.00173 -0.00070 0.00043 0.00022 130 3PZ -0.00037 -0.00022 0.00025 -0.00036 -0.00098 131 4XX 0.00001 -0.00005 0.00043 -0.00007 0.00011 132 4YY -0.00009 0.00003 -0.00006 0.00001 -0.00010 133 4ZZ 0.00003 0.00008 -0.00040 0.00004 0.00011 134 4XY 0.00007 -0.00016 -0.00004 0.00014 -0.00020 135 4XZ -0.00004 0.00002 0.00000 0.00002 -0.00009 136 4YZ -0.00002 0.00011 0.00006 -0.00013 0.00019 137 17 H 1S 0.00009 0.00061 -0.00118 0.00007 0.00062 138 2S -0.00011 0.00099 -0.00307 0.00015 0.00105 139 18 H 1S -0.00023 0.00005 0.00205 -0.00071 0.00073 140 2S -0.00044 0.00039 0.00214 -0.00074 0.00096 141 19 O 1S 0.00005 -0.00009 0.00039 0.00001 0.00016 142 2S -0.00012 0.00025 -0.00091 0.00006 -0.00020 143 2PX -0.00069 -0.00045 -0.00128 -0.00034 -0.00087 144 2PY -0.00036 0.00042 -0.00035 0.00013 -0.00017 145 2PZ -0.00069 -0.00152 -0.00076 -0.00058 -0.00064 146 3S -0.00058 0.00027 -0.00184 0.00001 -0.00139 147 3PX -0.00055 -0.00055 -0.00063 -0.00044 -0.00081 148 3PY -0.00039 0.00036 -0.00066 0.00009 -0.00040 149 3PZ -0.00043 -0.00104 -0.00052 -0.00047 -0.00035 150 4XX 0.00000 -0.00003 0.00005 0.00001 0.00004 151 4YY 0.00000 0.00003 -0.00008 0.00003 0.00002 152 4ZZ 0.00005 0.00005 0.00003 0.00001 0.00007 153 4XY -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 154 4XZ 0.00001 -0.00003 0.00012 0.00000 0.00004 155 4YZ -0.00004 -0.00001 -0.00008 0.00002 -0.00002 156 20 O 1S 0.00028 0.00067 -0.00020 0.00018 -0.00005 157 2S -0.00039 -0.00127 0.00052 -0.00032 -0.00006 158 2PX -0.00082 -0.00346 0.00193 -0.00084 0.00022 159 2PY -0.00040 -0.00045 -0.00018 -0.00034 -0.00009 160 2PZ -0.00148 -0.00451 0.00238 -0.00090 -0.00001 161 3S -0.00028 -0.00241 0.00047 -0.00121 0.00080 162 3PX -0.00044 -0.00271 0.00153 -0.00093 0.00048 163 3PY -0.00032 -0.00014 0.00013 -0.00014 -0.00010 164 3PZ -0.00085 -0.00364 0.00237 -0.00098 0.00000 165 4XX -0.00010 0.00012 -0.00017 0.00017 -0.00007 166 4YY 0.00003 0.00001 0.00003 0.00002 -0.00007 167 4ZZ 0.00006 0.00005 0.00013 -0.00009 0.00001 168 4XY 0.00003 0.00014 -0.00008 0.00003 -0.00004 169 4XZ -0.00002 0.00007 -0.00003 0.00004 0.00001 170 4YZ 0.00009 0.00013 -0.00005 -0.00001 0.00001 171 21 C 1S 0.00002 -0.00012 0.00007 -0.00017 0.00003 172 2S -0.00008 0.00036 -0.00038 0.00037 -0.00012 173 2PX 0.00020 0.00074 -0.00013 0.00031 0.00002 174 2PY 0.00003 0.00072 -0.00085 0.00048 -0.00029 175 2PZ 0.00024 -0.00003 -0.00004 -0.00002 -0.00005 176 3S -0.00007 0.00060 -0.00040 0.00059 -0.00008 177 3PX -0.00005 0.00013 0.00075 -0.00012 0.00037 178 3PY -0.00019 0.00076 -0.00114 0.00051 -0.00010 179 3PZ -0.00008 -0.00071 0.00007 -0.00021 -0.00012 180 4XX -0.00006 -0.00019 0.00006 -0.00005 -0.00002 181 4YY 0.00001 0.00006 -0.00001 0.00003 0.00001 182 4ZZ 0.00006 0.00007 0.00001 0.00000 0.00002 183 4XY 0.00001 -0.00007 0.00009 -0.00002 0.00002 184 4XZ -0.00009 -0.00016 0.00003 -0.00003 -0.00001 185 4YZ -0.00002 -0.00013 0.00014 -0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 0.00025 -0.00031 -0.00007 187 2S -0.00060 -0.00197 0.00113 -0.00088 0.00011 188 23 H 1S 0.00029 0.00050 -0.00017 0.00018 0.00001 189 2S 0.00042 0.00117 0.00023 0.00015 0.00039 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02493 0.21724 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 C 1S -0.00020 -0.00032 0.00002 -0.00006 2.05261 66 2S 0.00178 0.00115 -0.00081 -0.00124 -0.06335 67 2PX 0.00449 0.01194 0.00140 -0.00782 -0.01176 68 2PY -0.00132 -0.00115 -0.00105 -0.00046 -0.00634 69 2PZ 0.00415 0.00746 -0.00024 -0.00694 0.01404 70 3S -0.00487 -0.00908 0.00819 0.01021 -0.17197 71 3PX 0.01027 0.01681 -0.00087 -0.00998 -0.02120 72 3PY -0.00725 -0.01081 0.00425 0.00992 -0.00657 73 3PZ -0.00468 -0.00448 0.00481 0.00221 0.00675 74 4XX 0.00094 0.00039 0.00001 -0.00018 -0.01239 75 4YY -0.00008 -0.00004 0.00001 -0.00014 -0.01714 76 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.01510 77 4XY -0.00001 -0.00063 0.00040 0.00092 0.00069 78 4XZ 0.00034 0.00061 -0.00019 -0.00060 0.00382 79 4YZ 0.00014 -0.00044 0.00037 0.00057 -0.00389 80 8 H 1S -0.00203 -0.00329 0.00125 0.00342 -0.06712 81 2S -0.00887 -0.01223 0.00406 0.00957 -0.01673 82 9 C 1S 0.00002 -0.00007 -0.00021 -0.00032 0.01932 83 2S -0.00081 -0.00124 0.00178 0.00115 -0.04074 84 2PX 0.00140 -0.00782 0.00449 0.01194 -0.01093 85 2PY 0.00105 0.00046 0.00132 0.00115 0.08149 86 2PZ -0.00024 -0.00694 0.00415 0.00745 -0.00945 87 3S 0.00819 0.01022 -0.00487 -0.00908 0.00367 88 3PX -0.00087 -0.00998 0.01027 0.01681 -0.00176 89 3PY -0.00425 -0.00992 0.00725 0.01081 0.00214 90 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00504 91 4XX 0.00001 -0.00018 0.00094 0.00039 0.00306 92 4YY 0.00001 -0.00014 -0.00008 -0.00004 -0.00652 93 4ZZ -0.00010 0.00003 -0.00042 0.00006 0.00376 94 4XY -0.00040 -0.00092 0.00001 0.00063 0.00011 95 4XZ -0.00019 -0.00060 0.00034 0.00061 -0.00126 96 4YZ -0.00037 -0.00057 -0.00014 0.00044 -0.00094 97 10 H 1S 0.00126 0.00342 -0.00203 -0.00328 0.01685 98 2S 0.00406 0.00957 -0.00887 -0.01223 0.02111 99 11 H 1S -0.00954 -0.01804 -0.02322 -0.02695 -0.00158 100 2S -0.02017 -0.02680 -0.02780 -0.03281 -0.00291 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00351 102 2S -0.02780 -0.03281 -0.02017 -0.02680 0.00299 103 13 C 1S -0.00076 -0.00031 -0.00724 -0.00969 -0.00111 104 2S 0.00121 0.00002 0.01592 0.02215 0.00217 105 2PX -0.00236 0.00181 -0.02366 -0.04596 -0.00249 106 2PY -0.00106 -0.00123 0.01141 0.01667 -0.00146 107 2PZ 0.00145 -0.00429 0.02600 0.05317 0.00247 108 3S 0.00394 0.00086 0.04112 0.05161 0.00506 109 3PX -0.00101 0.00221 -0.02444 -0.03546 -0.00016 110 3PY -0.00013 0.00083 0.01410 0.01672 -0.00059 111 3PZ -0.00072 -0.00433 0.01728 0.03123 0.00228 112 4XX -0.00012 -0.00076 0.00073 0.00122 -0.00015 113 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00001 114 4ZZ 0.00081 0.00187 -0.00217 -0.00316 -0.00016 115 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00002 116 4XZ -0.00019 -0.00024 0.00042 -0.00063 -0.00023 117 4YZ -0.00072 -0.00174 0.00069 0.00166 0.00005 118 14 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.00089 119 2S 0.00687 0.01666 -0.02202 -0.03595 -0.00225 120 15 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00017 121 2S 0.00029 -0.00060 0.00013 -0.00455 -0.00101 122 16 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00252 123 2S 0.01592 0.02215 0.00121 0.00002 0.00388 124 2PX -0.02366 -0.04596 -0.00236 0.00181 -0.00833 125 2PY -0.01142 -0.01668 0.00106 0.00123 -0.00134 126 2PZ 0.02600 0.05317 0.00145 -0.00429 -0.00374 127 3S 0.04112 0.05161 0.00394 0.00086 0.01271 128 3PX -0.02444 -0.03546 -0.00101 0.00221 -0.00698 129 3PY -0.01411 -0.01672 0.00013 -0.00083 -0.00303 130 3PZ 0.01728 0.03123 -0.00072 -0.00433 -0.00322 131 4XX 0.00073 0.00122 -0.00012 -0.00076 -0.00136 132 4YY 0.00006 -0.00009 -0.00007 -0.00031 0.00003 133 4ZZ -0.00217 -0.00316 0.00081 0.00187 0.00050 134 4XY 0.00056 0.00134 -0.00086 -0.00188 0.00038 135 4XZ 0.00043 -0.00063 -0.00019 -0.00024 -0.00042 136 4YZ -0.00069 -0.00166 0.00072 0.00174 0.00008 137 17 H 1S -0.00920 -0.02129 0.00337 0.00973 0.00527 138 2S -0.02202 -0.03595 0.00687 0.01666 0.00154 139 18 H 1S 0.00019 -0.00468 -0.00040 0.00019 -0.00569 140 2S 0.00013 -0.00455 0.00029 -0.00060 -0.00773 141 19 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00575 142 2S -0.00406 -0.00094 0.00104 0.00232 -0.01014 143 2PX -0.00787 0.00138 -0.00036 0.00181 -0.05526 144 2PY 0.00129 -0.00569 -0.00029 0.00247 -0.02650 145 2PZ -0.01335 0.00826 -0.00078 -0.00436 0.03854 146 3S 0.00048 0.00858 -0.00178 -0.00258 0.00858 147 3PX -0.00364 0.00377 -0.00173 -0.00069 -0.02442 148 3PY 0.00134 -0.00261 -0.00055 0.00096 -0.02158 149 3PZ -0.01084 0.00332 -0.00012 -0.00156 0.01944 150 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00264 151 4YY -0.00052 -0.00103 0.00012 0.00029 -0.00114 152 4ZZ 0.00005 -0.00066 0.00016 0.00056 -0.00133 153 4XY -0.00015 0.00023 -0.00010 -0.00003 -0.00424 154 4XZ 0.00039 0.00027 -0.00005 -0.00015 0.00528 155 4YZ -0.00060 0.00033 0.00007 -0.00010 0.00346 156 20 O 1S -0.00024 -0.00051 0.00130 -0.00056 -0.00167 157 2S 0.00104 0.00232 -0.00406 -0.00094 0.00707 158 2PX -0.00036 0.00181 -0.00787 0.00138 0.00948 159 2PY 0.00029 -0.00247 -0.00129 0.00569 -0.02371 160 2PZ -0.00078 -0.00436 -0.01335 0.00827 0.00043 161 3S -0.00178 -0.00258 0.00047 0.00859 -0.00448 162 3PX -0.00173 -0.00070 -0.00364 0.00378 0.00713 163 3PY 0.00055 -0.00096 -0.00134 0.00262 -0.01440 164 3PZ -0.00012 -0.00156 -0.01084 0.00333 0.00259 165 4XX 0.00000 -0.00020 -0.00012 0.00019 0.00035 166 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00145 167 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00100 168 4XY 0.00010 0.00003 0.00015 -0.00023 0.00095 169 4XZ -0.00005 -0.00015 0.00039 0.00027 0.00014 170 4YZ -0.00007 0.00010 0.00060 -0.00033 -0.00075 171 21 C 1S -0.00011 0.00008 -0.00011 0.00008 -0.00314 172 2S -0.00046 -0.00106 -0.00046 -0.00106 0.00673 173 2PX 0.00046 -0.00132 0.00046 -0.00132 0.01268 174 2PY -0.00124 -0.00019 0.00124 0.00019 -0.00315 175 2PZ -0.00164 0.00139 -0.00164 0.00139 -0.00738 176 3S 0.00059 -0.00064 0.00059 -0.00065 0.01015 177 3PX 0.00267 0.00264 0.00267 0.00264 0.01056 178 3PY -0.00270 -0.00379 0.00270 0.00379 -0.00295 179 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00561 180 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00080 181 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00216 182 4ZZ 0.00009 -0.00007 0.00009 -0.00007 -0.00173 183 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00068 184 4XZ -0.00029 0.00016 -0.00029 0.00016 0.00080 185 4YZ 0.00048 -0.00036 -0.00048 0.00036 -0.00033 186 22 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00128 187 2S -0.00258 0.00181 -0.00258 0.00182 0.00095 188 23 H 1S 0.00013 0.00040 0.00013 0.00040 -0.00640 189 2S 0.00523 0.00336 0.00523 0.00336 -0.00610 66 67 68 69 70 66 2S 0.33257 67 2PX 0.01998 0.35371 68 2PY 0.01501 -0.03631 0.42805 69 2PZ -0.02170 0.01905 0.02886 0.37250 70 3S 0.27273 0.08758 -0.01080 -0.02660 0.29971 71 3PX 0.04292 0.18177 -0.03495 0.08695 0.06707 72 3PY 0.00325 -0.04957 0.11867 -0.01997 0.00400 73 3PZ -0.02186 0.07208 -0.00936 0.15202 0.00050 74 4XX -0.01159 -0.01053 -0.00768 0.01099 -0.00903 75 4YY -0.00125 0.00616 0.01253 -0.00529 -0.00021 76 4ZZ -0.00556 0.00141 -0.01278 -0.00455 -0.00500 77 4XY -0.00120 -0.00172 -0.00375 0.01206 -0.00208 78 4XZ -0.00899 0.00965 0.01029 -0.00675 -0.00357 79 4YZ 0.00798 0.01323 -0.00743 -0.00864 0.01236 80 8 H 1S 0.13219 0.07498 -0.16956 -0.18397 0.13428 81 2S 0.03913 0.03836 -0.14224 -0.16122 0.04264 82 9 C 1S -0.04074 -0.01094 -0.08149 -0.00946 0.00367 83 2S 0.07597 0.02249 0.16744 0.01925 0.02478 84 2PX 0.02249 0.16290 -0.01404 0.10689 0.04727 85 2PY -0.16745 0.01401 -0.32253 0.03099 -0.13774 86 2PZ 0.01922 0.10689 -0.03105 0.12973 0.06411 87 3S 0.02478 0.04730 0.13772 0.06415 -0.03678 88 3PX 0.00269 0.10791 -0.01352 0.06753 0.02454 89 3PY -0.01919 0.01646 -0.09538 0.01933 0.00689 90 3PZ 0.01675 0.06605 -0.03742 0.08653 0.03435 91 4XX -0.00698 0.00153 -0.01249 0.00060 -0.00353 92 4YY 0.01196 -0.00050 0.00768 0.00132 0.01095 93 4ZZ -0.00871 -0.00354 -0.01074 -0.00492 -0.00908 94 4XY -0.00072 -0.01305 0.00508 -0.00442 -0.00647 95 4XZ 0.00299 -0.00134 0.00510 -0.00098 0.00359 96 4YZ 0.00176 -0.00411 -0.00039 -0.01358 0.00473 97 10 H 1S -0.03778 -0.01256 -0.04264 -0.00218 -0.07011 98 2S -0.04292 -0.02474 -0.07153 0.00606 -0.06765 99 11 H 1S 0.00237 -0.00430 0.00874 -0.00434 0.01883 100 2S 0.00462 0.00196 0.01591 0.00488 0.02529 101 12 H 1S -0.00613 -0.01582 0.01298 -0.00548 -0.02333 102 2S -0.00426 -0.02176 0.01746 -0.01240 -0.02506 103 13 C 1S 0.00181 0.00869 -0.00054 0.00636 0.00590 104 2S -0.00414 -0.01777 0.00136 -0.01399 -0.00783 105 2PX 0.00432 0.02088 0.00079 0.01474 0.01472 106 2PY 0.00201 0.00592 0.00077 0.00442 0.00700 107 2PZ -0.00326 -0.01050 -0.00034 -0.01052 -0.01729 108 3S -0.00646 -0.06640 0.01066 -0.04808 -0.02351 109 3PX -0.00019 0.00533 0.00062 -0.00110 0.00234 110 3PY -0.00053 -0.00025 0.00522 -0.00525 0.00615 111 3PZ -0.00320 -0.01257 -0.00323 -0.01130 -0.01200 112 4XX 0.00025 0.00239 -0.00105 0.00074 0.00063 113 4YY -0.00008 -0.00133 0.00075 -0.00048 -0.00002 114 4ZZ 0.00035 -0.00044 0.00031 -0.00004 -0.00020 115 4XY -0.00012 0.00015 0.00039 0.00053 -0.00068 116 4XZ 0.00039 0.00156 0.00014 0.00103 0.00133 117 4YZ -0.00009 -0.00041 0.00071 -0.00021 -0.00091 118 14 H 1S 0.00093 -0.00030 -0.00055 0.00171 0.00694 119 2S 0.00354 0.01051 -0.00519 0.00986 0.00815 120 15 H 1S -0.00010 0.00824 -0.00090 0.00462 0.00309 121 2S 0.00165 0.02949 -0.00628 0.02402 0.00910 122 16 C 1S 0.00480 0.00742 -0.00329 0.00118 0.00751 123 2S -0.00790 -0.02077 0.00691 -0.00214 -0.01862 124 2PX 0.01838 0.02874 -0.01257 0.00752 0.03650 125 2PY 0.00289 0.00193 -0.00483 -0.00437 0.00836 126 2PZ 0.00643 0.00451 -0.00858 -0.00897 0.02678 127 3S -0.02730 -0.02700 0.02355 -0.01479 -0.03283 128 3PX 0.01247 0.00066 -0.00632 0.00749 0.01724 129 3PY 0.00508 0.01966 -0.00941 0.00328 0.01615 130 3PZ 0.00394 0.00522 -0.00968 -0.01191 0.01052 131 4XX 0.00219 0.00744 -0.00215 0.00482 0.00463 132 4YY -0.00022 -0.00284 0.00071 -0.00169 -0.00125 133 4ZZ -0.00107 -0.00457 0.00135 -0.00251 -0.00270 134 4XY -0.00071 -0.00066 0.00040 -0.00003 -0.00136 135 4XZ 0.00107 0.00081 -0.00036 -0.00008 0.00062 136 4YZ -0.00035 0.00036 -0.00022 0.00084 -0.00098 137 17 H 1S -0.00989 -0.02034 0.00878 -0.00529 -0.03048 138 2S -0.00350 -0.01467 0.00001 -0.01675 -0.02129 139 18 H 1S 0.01142 0.02669 -0.00982 0.01420 0.02483 140 2S 0.01691 0.06151 -0.01884 0.03321 0.03964 141 19 O 1S -0.00817 0.02660 0.00953 -0.02436 0.03492 142 2S 0.01260 -0.06256 -0.03256 0.05495 -0.08913 143 2PX 0.11975 -0.16220 -0.10595 0.18093 0.03540 144 2PY 0.05514 -0.08200 -0.03447 0.07954 0.06759 145 2PZ -0.07484 0.18836 0.07734 -0.08634 -0.08963 146 3S -0.01457 -0.03692 0.02899 0.05865 -0.13467 147 3PX 0.05739 -0.09466 -0.05563 0.08461 0.00258 148 3PY 0.04412 -0.05065 -0.03050 0.06484 0.05256 149 3PZ -0.03656 0.09280 0.04358 -0.06402 -0.05650 150 4XX 0.00397 0.00732 -0.00643 0.00497 0.00520 151 4YY 0.00121 -0.00361 -0.00068 0.00434 0.00233 152 4ZZ 0.00154 -0.00647 -0.00547 -0.00851 0.00370 153 4XY 0.00849 -0.00830 0.00376 0.00942 0.00425 154 4XZ -0.00877 0.00426 0.00366 -0.00103 -0.00578 155 4YZ -0.00613 0.01220 -0.00314 -0.00307 -0.00522 156 20 O 1S 0.00506 -0.00606 0.00187 0.00720 -0.02204 157 2S -0.01595 0.01455 -0.01745 -0.01528 0.04462 158 2PX -0.02371 -0.05405 -0.04110 -0.03138 -0.03900 159 2PY 0.05641 -0.02194 0.05731 0.01760 0.12849 160 2PZ -0.00376 -0.05069 0.04293 -0.05474 -0.01853 161 3S -0.00280 0.04409 0.02610 -0.04175 0.08732 162 3PX -0.01771 -0.04782 -0.02586 -0.03641 -0.03135 163 3PY 0.03755 -0.02403 0.04144 0.00843 0.08186 164 3PZ -0.00728 -0.05535 0.03221 -0.04924 -0.02232 165 4XX -0.00011 0.00296 -0.00359 0.00422 0.00069 166 4YY -0.00240 0.00041 -0.00269 0.00110 -0.00732 167 4ZZ -0.00105 -0.00402 -0.00273 -0.00165 -0.00196 168 4XY -0.00216 0.00302 -0.00611 0.00029 0.00006 169 4XZ -0.00039 0.00122 -0.00119 -0.00038 -0.00026 170 4YZ 0.00153 -0.00079 0.00423 -0.00014 -0.00025 171 21 C 1S 0.00638 -0.01152 0.00990 0.00088 0.00659 172 2S -0.01754 0.03151 -0.03286 0.00092 -0.00918 173 2PX -0.03068 0.02353 -0.02100 -0.02323 -0.04601 174 2PY 0.00785 -0.03051 -0.02359 0.03727 -0.01697 175 2PZ 0.01915 -0.02701 0.00821 -0.00102 0.03497 176 3S -0.01295 0.04936 -0.04941 -0.00081 0.00518 177 3PX -0.01965 -0.00272 -0.01597 -0.03445 -0.02794 178 3PY 0.00740 -0.03168 -0.00310 0.02777 -0.00490 179 3PZ 0.00942 -0.01389 0.00428 -0.00634 0.00687 180 4XX 0.00210 -0.00733 -0.00190 0.00471 -0.00284 181 4YY -0.00472 0.00926 0.00494 -0.00647 -0.00306 182 4ZZ 0.00371 -0.00745 -0.00112 0.00216 0.00512 183 4XY -0.00166 0.00086 -0.00201 -0.00226 -0.00068 184 4XZ -0.00197 0.00588 -0.00055 -0.00268 -0.00163 185 4YZ 0.00055 -0.00624 0.00076 -0.00037 0.00114 186 22 H 1S 0.00251 -0.00526 -0.00494 0.00591 -0.00401 187 2S -0.00187 -0.03558 0.00678 -0.02528 -0.02481 188 23 H 1S 0.01540 -0.02377 -0.00702 0.01456 0.03113 189 2S 0.01493 -0.04143 0.00542 0.01429 0.02964 71 72 73 74 75 71 3PX 0.12474 72 3PY -0.03311 0.05431 73 3PZ 0.06146 -0.02263 0.08173 74 4XX -0.00247 -0.00219 0.00351 0.00257 75 4YY -0.00008 0.00157 -0.00049 -0.00066 0.00122 76 4ZZ 0.00044 -0.00161 -0.00234 -0.00051 -0.00036 77 4XY 0.00129 -0.00261 0.00470 0.00076 -0.00008 78 4XZ 0.00042 0.00122 0.00012 -0.00029 0.00086 79 4YZ 0.00582 -0.00152 -0.00033 -0.00050 0.00004 80 8 H 1S 0.02269 -0.03640 -0.06120 -0.00934 -0.00167 81 2S -0.00484 -0.02192 -0.05495 -0.00724 -0.00147 82 9 C 1S -0.00177 -0.00213 -0.00505 0.00306 -0.00652 83 2S 0.00269 0.01918 0.01675 -0.00698 0.01196 84 2PX 0.10791 -0.01647 0.06605 0.00153 -0.00050 85 2PY 0.01350 -0.09537 0.03740 0.01249 -0.00768 86 2PZ 0.06752 -0.01935 0.08653 0.00060 0.00131 87 3S 0.02456 -0.00690 0.03436 -0.00353 0.01095 88 3PX 0.06258 -0.01792 0.05315 0.00135 0.00199 89 3PY 0.01791 -0.01861 0.01741 0.00402 -0.00317 90 3PZ 0.05315 -0.01742 0.04910 0.00175 -0.00132 91 4XX 0.00135 -0.00402 0.00175 0.00068 -0.00030 92 4YY 0.00199 0.00317 -0.00132 -0.00030 -0.00012 93 4ZZ -0.00425 -0.00188 -0.00197 0.00019 -0.00030 94 4XY -0.00819 0.00235 -0.00436 0.00013 -0.00009 95 4XZ 0.00003 0.00294 -0.00229 -0.00006 -0.00025 96 4YZ -0.00509 0.00303 -0.00620 -0.00048 0.00008 97 10 H 1S -0.00642 -0.02493 -0.00022 0.00263 0.00051 98 2S -0.00799 -0.02647 -0.00150 0.00349 -0.00295 99 11 H 1S -0.00227 0.00882 -0.00334 -0.00027 0.00011 100 2S 0.00329 0.00984 0.00171 0.00020 0.00003 101 12 H 1S -0.01586 -0.00394 -0.00445 0.00013 0.00115 102 2S -0.01979 -0.00221 -0.00895 -0.00085 0.00170 103 13 C 1S 0.00658 -0.00087 0.00574 -0.00012 0.00005 104 2S -0.01730 0.00302 -0.00704 0.00019 0.00008 105 2PX 0.01932 0.00355 0.00955 -0.00068 0.00046 106 2PY 0.00217 0.00163 0.00872 -0.00028 -0.00026 107 2PZ -0.01183 0.00358 -0.00538 -0.00014 0.00027 108 3S -0.04975 0.01821 -0.03325 -0.00132 -0.00051 109 3PX 0.00345 0.00167 0.00066 -0.00064 0.00060 110 3PY -0.00336 0.00512 0.00081 -0.00024 -0.00012 111 3PZ -0.01093 0.00281 -0.00581 -0.00021 -0.00002 112 4XX 0.00100 0.00021 0.00097 -0.00006 0.00007 113 4YY -0.00067 0.00047 -0.00066 0.00003 -0.00001 114 4ZZ 0.00017 -0.00081 -0.00019 -0.00002 -0.00003 115 4XY 0.00054 0.00060 -0.00011 0.00007 -0.00001 116 4XZ 0.00122 -0.00003 0.00086 -0.00001 0.00003 117 4YZ -0.00033 0.00057 -0.00004 -0.00002 0.00003 118 14 H 1S 0.00101 -0.00437 0.00150 0.00022 -0.00037 119 2S 0.01119 -0.01101 0.00609 0.00037 -0.00044 120 15 H 1S 0.00533 0.00559 0.00481 -0.00021 0.00033 121 2S 0.02228 0.00152 0.01616 0.00068 0.00028 122 16 C 1S 0.00620 -0.00413 0.00045 -0.00102 0.00005 123 2S -0.00786 0.00703 -0.00999 0.00157 -0.00062 124 2PX 0.01115 -0.02235 0.01892 -0.00369 0.00094 125 2PY -0.00189 -0.00382 -0.00286 -0.00007 0.00025 126 2PZ 0.00121 -0.01032 -0.00721 -0.00053 -0.00026 127 3S -0.01694 0.01115 -0.01681 0.00053 0.00010 128 3PX -0.00040 -0.00820 0.00772 -0.00120 -0.00021 129 3PY 0.01069 -0.00503 0.00600 0.00009 0.00016 130 3PZ 0.00267 -0.00539 -0.00719 -0.00164 -0.00010 131 4XX 0.00474 -0.00286 0.00364 0.00008 -0.00005 132 4YY -0.00209 0.00033 -0.00131 -0.00006 0.00005 133 4ZZ -0.00276 0.00257 -0.00178 -0.00011 0.00000 134 4XY -0.00007 0.00068 -0.00051 0.00012 -0.00001 135 4XZ 0.00061 -0.00055 0.00031 -0.00013 0.00004 136 4YZ 0.00028 0.00030 0.00062 0.00010 -0.00003 137 17 H 1S -0.00988 0.01592 -0.00562 0.00064 -0.00016 138 2S -0.00873 0.01604 -0.00795 -0.00125 0.00008 139 18 H 1S 0.01504 -0.01742 0.01523 -0.00108 0.00009 140 2S 0.03713 -0.02693 0.03099 -0.00018 0.00024 141 19 O 1S -0.00475 0.01020 0.00952 -0.00322 0.00182 142 2S 0.01373 -0.02120 -0.02437 0.00839 -0.00409 143 2PX -0.03146 -0.01152 0.03240 -0.00944 -0.00918 144 2PY 0.02144 0.04807 0.00629 0.01046 -0.01653 145 2PZ 0.07251 0.03328 -0.03092 -0.02940 0.00565 146 3S 0.02485 -0.01206 -0.02985 0.00468 -0.00024 147 3PX -0.02166 0.00067 0.00691 -0.00783 -0.00558 148 3PY 0.01953 0.02862 0.00931 0.00632 -0.01096 149 3PZ 0.03125 0.02423 -0.02964 -0.02040 0.00316 150 4XX 0.00493 -0.00303 0.00340 -0.00032 -0.00004 151 4YY 0.00108 0.00265 0.00113 0.00061 -0.00085 152 4ZZ -0.00568 -0.00102 -0.00309 0.00039 0.00003 153 4XY -0.00179 0.00214 0.00152 -0.00057 -0.00024 154 4XZ 0.00025 0.00086 0.00111 0.00006 0.00022 155 4YZ 0.00470 -0.00169 0.00029 -0.00114 0.00030 156 20 O 1S 0.00010 -0.00839 -0.00190 0.00001 -0.00112 157 2S -0.00142 0.01356 0.00723 0.00037 0.00166 158 2PX -0.06129 -0.00425 -0.00347 -0.00316 0.00309 159 2PY 0.02258 0.07207 -0.02404 0.00010 -0.00537 160 2PZ -0.06051 0.04181 -0.03842 -0.00257 -0.00238 161 3S 0.00886 0.03795 -0.00346 -0.00164 0.00285 162 3PX -0.05161 0.00043 -0.01116 -0.00260 0.00146 163 3PY 0.00998 0.05021 -0.01957 0.00019 -0.00403 164 3PZ -0.05505 0.03132 -0.03403 -0.00153 -0.00135 165 4XX 0.00177 -0.00133 0.00260 -0.00003 0.00007 166 4YY -0.00045 -0.00374 0.00171 0.00023 0.00005 167 4ZZ -0.00144 -0.00125 -0.00161 0.00020 -0.00008 168 4XY 0.00314 -0.00169 0.00009 0.00042 -0.00039 169 4XZ 0.00114 0.00043 -0.00069 0.00002 -0.00029 170 4YZ -0.00006 -0.00031 0.00022 -0.00011 0.00036 171 21 C 1S -0.00869 0.00707 -0.00110 -0.00090 0.00096 172 2S 0.01919 -0.01699 0.00906 0.00265 -0.00239 173 2PX 0.02153 -0.00387 -0.00788 0.00613 -0.00375 174 2PY -0.02818 -0.02953 0.02186 -0.00294 0.00283 175 2PZ -0.02188 -0.00445 -0.00484 -0.00296 0.00195 176 3S 0.02303 -0.02300 0.01582 0.00059 -0.00173 177 3PX -0.00700 0.00175 -0.01562 0.00036 -0.00157 178 3PY -0.01051 0.00031 0.00461 0.00021 -0.00093 179 3PZ -0.01224 0.00257 -0.00742 -0.00345 0.00071 180 4XX -0.00316 0.00097 0.00061 -0.00048 -0.00031 181 4YY 0.00456 0.00140 -0.00241 0.00034 0.00018 182 4ZZ -0.00388 -0.00126 0.00065 0.00021 0.00013 183 4XY -0.00386 -0.00347 0.00208 -0.00027 0.00068 184 4XZ 0.00126 0.00086 -0.00070 -0.00104 0.00015 185 4YZ -0.00306 0.00150 -0.00113 0.00104 -0.00032 186 22 H 1S -0.00738 0.00321 0.00178 -0.00398 -0.00002 187 2S -0.03243 0.01792 -0.02142 -0.00782 0.00013 188 23 H 1S -0.01290 -0.01181 0.00640 0.00094 0.00056 189 2S -0.01985 -0.00734 0.00350 0.00366 0.00073 76 77 78 79 80 76 4ZZ 0.00177 77 4XY -0.00055 0.00157 78 4XZ -0.00049 -0.00038 0.00159 79 4YZ 0.00000 -0.00056 0.00008 0.00181 80 8 H 1S 0.00676 -0.00634 -0.00355 0.01345 0.21512 81 2S 0.00844 -0.00604 -0.00266 0.01024 0.15897 82 9 C 1S 0.00376 -0.00011 -0.00126 0.00093 0.01686 83 2S -0.00871 0.00072 0.00299 -0.00176 -0.03778 84 2PX -0.00354 0.01305 -0.00134 0.00411 -0.01256 85 2PY 0.01074 0.00508 -0.00510 -0.00039 0.04264 86 2PZ -0.00492 0.00442 -0.00098 0.01358 -0.00218 87 3S -0.00908 0.00648 0.00359 -0.00473 -0.07012 88 3PX -0.00425 0.00819 0.00003 0.00509 -0.00642 89 3PY 0.00188 0.00235 -0.00294 0.00302 0.02494 90 3PZ -0.00196 0.00436 -0.00229 0.00620 -0.00021 91 4XX 0.00019 -0.00013 -0.00006 0.00048 0.00263 92 4YY -0.00031 0.00009 -0.00025 -0.00008 0.00051 93 4ZZ 0.00079 0.00000 -0.00011 -0.00019 0.00228 94 4XY 0.00000 0.00003 -0.00031 -0.00058 -0.00243 95 4XZ -0.00011 0.00031 0.00001 -0.00019 -0.00114 96 4YZ 0.00019 -0.00058 0.00019 0.00061 0.00701 97 10 H 1S 0.00228 0.00243 -0.00114 -0.00701 -0.00991 98 2S 0.00487 0.00041 -0.00217 -0.00665 -0.00501 99 11 H 1S -0.00015 -0.00109 0.00041 -0.00054 -0.00200 100 2S -0.00073 -0.00139 0.00109 -0.00106 -0.00900 101 12 H 1S -0.00051 -0.00129 0.00029 -0.00132 -0.00755 102 2S -0.00047 -0.00010 -0.00036 -0.00092 -0.00513 103 13 C 1S -0.00043 0.00017 0.00013 0.00020 -0.00055 104 2S 0.00076 -0.00072 -0.00013 -0.00039 0.00176 105 2PX -0.00081 0.00117 0.00000 0.00086 -0.00018 106 2PY -0.00015 -0.00033 0.00030 0.00029 0.00125 107 2PZ 0.00080 0.00008 0.00001 -0.00017 0.00333 108 3S 0.00260 -0.00093 -0.00191 -0.00113 0.00836 109 3PX -0.00021 0.00002 0.00029 0.00053 0.00247 110 3PY 0.00006 -0.00104 0.00101 -0.00020 0.00017 111 3PZ 0.00076 0.00008 -0.00045 -0.00033 0.00378 112 4XX -0.00007 0.00035 -0.00009 0.00034 0.00117 113 4YY 0.00001 -0.00013 0.00005 -0.00013 -0.00054 114 4ZZ 0.00003 -0.00023 0.00006 -0.00018 -0.00040 115 4XY -0.00004 0.00004 0.00000 -0.00001 -0.00033 116 4XZ -0.00007 0.00002 0.00002 0.00001 -0.00018 117 4YZ 0.00001 -0.00005 0.00000 -0.00007 -0.00017 118 14 H 1S -0.00001 -0.00092 0.00020 -0.00054 -0.00222 119 2S -0.00021 -0.00096 0.00034 -0.00087 -0.00346 120 15 H 1S -0.00032 0.00128 -0.00034 0.00108 0.00274 121 2S -0.00144 0.00305 -0.00062 0.00220 0.00043 122 16 C 1S -0.00016 0.00019 0.00002 0.00076 0.00421 123 2S -0.00010 -0.00037 -0.00007 -0.00131 -0.00921 124 2PX 0.00063 0.00065 -0.00012 0.00182 0.01301 125 2PY 0.00044 -0.00021 0.00013 -0.00009 0.00258 126 2PZ 0.00031 -0.00053 0.00085 0.00048 0.00493 127 3S 0.00097 -0.00252 0.00241 -0.00406 -0.02192 128 3PX 0.00054 0.00016 -0.00067 0.00018 0.00374 129 3PY -0.00022 -0.00030 0.00049 0.00080 0.00556 130 3PZ 0.00151 -0.00096 -0.00008 0.00020 0.01038 131 4XX -0.00012 -0.00002 0.00026 0.00012 -0.00003 132 4YY 0.00008 -0.00005 -0.00009 -0.00007 0.00008 133 4ZZ 0.00012 0.00006 -0.00026 -0.00005 0.00030 134 4XY -0.00004 -0.00003 0.00001 -0.00007 -0.00049 135 4XZ 0.00001 0.00005 -0.00010 0.00011 0.00093 136 4YZ -0.00002 0.00003 0.00002 -0.00001 -0.00025 137 17 H 1S 0.00013 0.00028 -0.00112 -0.00061 -0.00266 138 2S 0.00120 0.00041 -0.00224 0.00075 0.01259 139 18 H 1S -0.00012 0.00011 0.00077 0.00087 0.00330 140 2S -0.00138 0.00081 0.00156 0.00221 0.00435 141 19 O 1S -0.00090 -0.00470 0.00505 0.00413 0.01282 142 2S 0.00235 0.01079 -0.01161 -0.00922 -0.02690 143 2PX 0.01398 0.00448 -0.02005 -0.01220 -0.01029 144 2PY 0.00638 -0.01261 -0.01476 0.00926 0.02050 145 2PZ 0.02477 -0.01651 0.00339 0.00084 0.05198 146 3S 0.00267 0.01469 -0.00972 -0.01448 -0.06288 147 3PX 0.01124 -0.00028 -0.01187 -0.00699 0.00199 148 3PY 0.00436 -0.00711 -0.01042 0.00564 0.01345 149 3PZ 0.01746 -0.01091 0.00064 -0.00083 0.04014 150 4XX 0.00019 0.00022 -0.00006 0.00013 0.00263 151 4YY 0.00032 -0.00094 -0.00074 0.00074 0.00078 152 4ZZ -0.00048 0.00014 0.00023 0.00017 0.00410 153 4XY 0.00030 0.00006 -0.00079 -0.00053 -0.00297 154 4XZ -0.00002 -0.00024 0.00065 0.00001 -0.00342 155 4YZ 0.00107 -0.00033 0.00029 0.00010 0.00327 156 20 O 1S -0.00027 0.00006 -0.00024 -0.00031 -0.00279 157 2S 0.00067 0.00010 0.00049 0.00054 0.00880 158 2PX 0.00288 -0.00582 0.00024 0.00542 0.02792 159 2PY 0.00049 0.00300 -0.00140 -0.00364 -0.02038 160 2PZ 0.00310 0.00420 -0.00091 -0.00347 -0.00864 161 3S -0.00035 0.00067 0.00291 0.00097 0.01003 162 3PX 0.00278 -0.00413 0.00006 0.00252 0.02086 163 3PY 0.00066 0.00134 -0.00124 -0.00270 -0.01409 164 3PZ 0.00229 0.00166 -0.00036 -0.00313 -0.00677 165 4XX -0.00004 0.00054 -0.00008 0.00008 -0.00019 166 4YY -0.00002 -0.00036 -0.00014 0.00034 0.00068 167 4ZZ 0.00005 -0.00011 0.00004 -0.00041 -0.00004 168 4XY 0.00016 0.00033 -0.00011 -0.00019 0.00091 169 4XZ 0.00022 0.00000 -0.00009 0.00008 0.00087 170 4YZ -0.00031 -0.00040 0.00015 0.00004 -0.00058 171 21 C 1S -0.00057 0.00137 -0.00004 -0.00181 -0.00639 172 2S 0.00111 -0.00301 -0.00068 0.00437 0.01742 173 2PX 0.00264 -0.00532 -0.00384 0.00547 0.02348 174 2PY -0.00156 0.00802 -0.00057 -0.00723 -0.02367 175 2PZ -0.00165 0.00251 0.00166 -0.00160 -0.00882 176 3S 0.00098 -0.00263 0.00112 0.00502 0.02692 177 3PX 0.00328 -0.00344 -0.00084 0.00130 0.01896 178 3PY 0.00015 0.00334 -0.00257 -0.00314 -0.01605 179 3PZ 0.00177 0.00021 -0.00038 -0.00124 0.00208 180 4XX 0.00078 -0.00045 -0.00076 -0.00012 0.00020 181 4YY -0.00013 0.00018 0.00039 0.00003 -0.00001 182 4ZZ -0.00067 0.00033 0.00018 -0.00020 -0.00167 183 4XY -0.00053 0.00051 0.00063 -0.00023 -0.00039 184 4XZ 0.00079 -0.00003 0.00020 -0.00020 0.00197 185 4YZ -0.00065 0.00033 -0.00006 0.00012 -0.00185 186 22 H 1S 0.00291 -0.00086 -0.00022 -0.00136 0.00315 187 2S 0.00705 -0.00259 -0.00116 -0.00382 0.00885 188 23 H 1S -0.00334 0.00174 0.00116 0.00005 -0.00859 189 2S -0.00572 0.00256 0.00167 -0.00088 -0.01971 81 82 83 84 85 81 2S 0.14252 82 9 C 1S 0.02111 2.05261 83 2S -0.04292 -0.06334 0.33256 84 2PX -0.02474 -0.01176 0.01998 0.35371 85 2PY 0.07154 0.00634 -0.01501 0.03630 0.42805 86 2PZ 0.00608 0.01404 -0.02170 0.01906 -0.02885 87 3S -0.06765 -0.17198 0.27274 0.08760 0.01081 88 3PX -0.00799 -0.02120 0.04292 0.18177 0.03494 89 3PY 0.02647 0.00657 -0.00325 0.04956 0.11867 90 3PZ -0.00149 0.00675 -0.02185 0.07208 0.00935 91 4XX 0.00349 -0.01239 -0.01159 -0.01053 0.00768 92 4YY -0.00296 -0.01714 -0.00125 0.00616 -0.01253 93 4ZZ 0.00487 -0.01510 -0.00556 0.00141 0.01278 94 4XY -0.00041 -0.00069 0.00120 0.00172 -0.00375 95 4XZ -0.00217 0.00382 -0.00899 0.00965 -0.01029 96 4YZ 0.00665 0.00389 -0.00798 -0.01323 -0.00743 97 10 H 1S -0.00501 -0.06712 0.13219 0.07497 0.16958 98 2S -0.00014 -0.01673 0.03913 0.03835 0.14225 99 11 H 1S -0.00474 0.00352 -0.00613 -0.01583 -0.01299 100 2S -0.01453 0.00300 -0.00426 -0.02177 -0.01747 101 12 H 1S -0.00284 -0.00157 0.00237 -0.00430 -0.00874 102 2S 0.00157 -0.00290 0.00461 0.00196 -0.01590 103 13 C 1S -0.00210 -0.00252 0.00480 0.00742 0.00329 104 2S 0.00548 0.00388 -0.00791 -0.02077 -0.00691 105 2PX -0.00032 -0.00833 0.01839 0.02875 0.01257 106 2PY 0.00297 0.00134 -0.00289 -0.00193 -0.00484 107 2PZ 0.01127 -0.00374 0.00643 0.00451 0.00858 108 3S 0.02173 0.01272 -0.02731 -0.02701 -0.02355 109 3PX 0.00375 -0.00698 0.01248 0.00066 0.00632 110 3PY 0.00075 0.00303 -0.00508 -0.01966 -0.00941 111 3PZ 0.00922 -0.00322 0.00394 0.00522 0.00968 112 4XX 0.00199 -0.00136 0.00219 0.00744 0.00215 113 4YY -0.00065 0.00003 -0.00022 -0.00284 -0.00071 114 4ZZ -0.00129 0.00050 -0.00107 -0.00457 -0.00135 115 4XY 0.00003 -0.00038 0.00071 0.00066 0.00040 116 4XZ -0.00048 -0.00042 0.00107 0.00081 0.00036 117 4YZ 0.00043 -0.00008 0.00035 -0.00036 -0.00022 118 14 H 1S -0.00824 0.00527 -0.00989 -0.02034 -0.00879 119 2S -0.01426 0.00154 -0.00350 -0.01467 -0.00001 120 15 H 1S 0.00830 -0.00569 0.01142 0.02669 0.00982 121 2S 0.00474 -0.00774 0.01692 0.06151 0.01884 122 16 C 1S 0.00015 -0.00111 0.00181 0.00869 0.00054 123 2S -0.00447 0.00217 -0.00414 -0.01776 -0.00136 124 2PX -0.00105 -0.00249 0.00432 0.02088 -0.00080 125 2PY -0.00321 0.00146 -0.00201 -0.00592 0.00077 126 2PZ -0.01333 0.00247 -0.00326 -0.01050 0.00034 127 3S -0.01601 0.00506 -0.00646 -0.06639 -0.01066 128 3PX -0.00226 -0.00016 -0.00019 0.00533 -0.00062 129 3PY -0.00098 0.00059 0.00054 0.00025 0.00521 130 3PZ 0.00217 0.00228 -0.00320 -0.01256 0.00323 131 4XX -0.00259 -0.00015 0.00025 0.00239 0.00105 132 4YY 0.00051 0.00001 -0.00008 -0.00133 -0.00075 133 4ZZ 0.00254 -0.00016 0.00035 -0.00044 -0.00031 134 4XY 0.00004 0.00002 0.00012 -0.00015 0.00039 135 4XZ 0.00077 -0.00023 0.00039 0.00156 -0.00014 136 4YZ 0.00041 -0.00005 0.00009 0.00041 0.00071 137 17 H 1S 0.01601 -0.00089 0.00093 -0.00030 0.00055 138 2S 0.03128 -0.00225 0.00354 0.01051 0.00519 139 18 H 1S -0.00996 -0.00017 -0.00010 0.00824 0.00090 140 2S -0.01571 -0.00101 0.00165 0.02949 0.00627 141 19 O 1S 0.01379 -0.00167 0.00506 -0.00606 -0.00188 142 2S -0.02820 0.00707 -0.01595 0.01455 0.01746 143 2PX -0.00389 0.00948 -0.02371 -0.05406 0.04110 144 2PY 0.02782 0.02371 -0.05641 0.02195 0.05732 145 2PZ 0.09370 0.00044 -0.00377 -0.05070 -0.04292 146 3S -0.05496 -0.00448 -0.00280 0.04409 -0.02609 147 3PX 0.01334 0.00713 -0.01771 -0.04782 0.02586 148 3PY 0.01586 0.01439 -0.03754 0.02404 0.04145 149 3PZ 0.06766 0.00260 -0.00728 -0.05535 -0.03220 150 4XX 0.00065 0.00035 -0.00011 0.00296 0.00359 151 4YY 0.00208 0.00145 -0.00240 0.00041 0.00269 152 4ZZ 0.00237 0.00100 -0.00105 -0.00402 0.00273 153 4XY -0.00282 -0.00095 0.00216 -0.00302 -0.00611 154 4XZ -0.00108 0.00014 -0.00039 0.00122 0.00119 155 4YZ 0.00477 0.00075 -0.00153 0.00079 0.00423 156 20 O 1S -0.00197 0.00575 -0.00817 0.02660 -0.00953 157 2S 0.00720 -0.01014 0.01260 -0.06256 0.03255 158 2PX 0.05716 -0.05526 0.11975 -0.16221 0.10593 159 2PY -0.04583 0.02649 -0.05513 0.08198 -0.03445 160 2PZ 0.00700 0.03854 -0.07485 0.18836 -0.07733 161 3S -0.00120 0.00859 -0.01458 -0.03692 -0.02900 162 3PX 0.04128 -0.02442 0.05739 -0.09468 0.05562 163 3PY -0.02974 0.02158 -0.04411 0.05064 -0.03048 164 3PZ 0.00661 0.01944 -0.03657 0.09280 -0.04358 165 4XX 0.00011 -0.00264 0.00397 0.00732 0.00643 166 4YY 0.00223 -0.00114 0.00121 -0.00361 0.00068 167 4ZZ -0.00076 -0.00133 0.00154 -0.00647 0.00547 168 4XY -0.00028 0.00424 -0.00849 0.00830 0.00376 169 4XZ 0.00097 0.00528 -0.00877 0.00427 -0.00366 170 4YZ -0.00074 -0.00346 0.00613 -0.01220 -0.00314 171 21 C 1S -0.00664 -0.00314 0.00638 -0.01152 -0.00990 172 2S 0.01862 0.00673 -0.01754 0.03151 0.03286 173 2PX 0.03204 0.01268 -0.03068 0.02354 0.02100 174 2PY -0.02340 0.00315 -0.00785 0.03052 -0.02358 175 2PZ -0.02333 -0.00738 0.01914 -0.02701 -0.00821 176 3S 0.02466 0.01015 -0.01295 0.04935 0.04940 177 3PX 0.02622 0.01056 -0.01965 -0.00272 0.01598 178 3PY -0.01284 0.00295 -0.00741 0.03168 -0.00309 179 3PZ 0.00067 -0.00561 0.00942 -0.01388 -0.00428 180 4XX 0.00292 -0.00080 0.00210 -0.00733 0.00190 181 4YY -0.00055 0.00216 -0.00472 0.00926 -0.00494 182 4ZZ -0.00352 -0.00173 0.00371 -0.00745 0.00112 183 4XY -0.00063 -0.00068 0.00166 -0.00086 -0.00201 184 4XZ 0.00320 0.00080 -0.00197 0.00588 0.00055 185 4YZ -0.00225 0.00033 -0.00056 0.00624 0.00076 186 22 H 1S 0.01186 -0.00128 0.00251 -0.00527 0.00494 187 2S 0.02651 0.00095 -0.00187 -0.03558 -0.00678 188 23 H 1S -0.02133 -0.00640 0.01540 -0.02377 0.00702 189 2S -0.03375 -0.00610 0.01493 -0.04142 -0.00542 86 87 88 89 90 86 2PZ 0.37249 87 3S -0.02658 0.29974 88 3PX 0.08694 0.06708 0.12473 89 3PY 0.01996 -0.00400 0.03310 0.05430 90 3PZ 0.15202 0.00052 0.06146 0.02262 0.08173 91 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00351 92 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 93 4ZZ -0.00455 -0.00500 0.00044 0.00161 -0.00234 94 4XY -0.01206 0.00208 -0.00129 -0.00261 -0.00470 95 4XZ -0.00675 -0.00357 0.00042 -0.00122 0.00012 96 4YZ 0.00864 -0.01236 -0.00582 -0.00152 0.00033 97 10 H 1S -0.18396 0.13427 0.02269 0.03640 -0.06120 98 2S -0.16121 0.04263 -0.00485 0.02193 -0.05495 99 11 H 1S -0.00548 -0.02334 -0.01587 0.00394 -0.00445 100 2S -0.01240 -0.02507 -0.01980 0.00221 -0.00895 101 12 H 1S -0.00434 0.01882 -0.00227 -0.00882 -0.00334 102 2S 0.00488 0.02528 0.00329 -0.00983 0.00171 103 13 C 1S 0.00118 0.00752 0.00620 0.00413 0.00045 104 2S -0.00214 -0.01862 -0.00786 -0.00703 -0.00999 105 2PX 0.00752 0.03652 0.01115 0.02235 0.01893 106 2PY 0.00437 -0.00836 0.00189 -0.00382 0.00287 107 2PZ -0.00897 0.02679 0.00121 0.01032 -0.00721 108 3S -0.01480 -0.03285 -0.01695 -0.01115 -0.01682 109 3PX 0.00749 0.01725 -0.00040 0.00820 0.00773 110 3PY -0.00327 -0.01615 -0.01069 -0.00503 -0.00600 111 3PZ -0.01192 0.01052 0.00266 0.00539 -0.00719 112 4XX 0.00482 0.00463 0.00474 0.00286 0.00364 113 4YY -0.00169 -0.00125 -0.00209 -0.00033 -0.00131 114 4ZZ -0.00251 -0.00270 -0.00276 -0.00257 -0.00178 115 4XY 0.00003 0.00136 0.00007 0.00068 0.00051 116 4XZ -0.00008 0.00062 0.00061 0.00055 0.00031 117 4YZ -0.00084 0.00098 -0.00028 0.00030 -0.00062 118 14 H 1S -0.00529 -0.03049 -0.00988 -0.01592 -0.00562 119 2S -0.01675 -0.02130 -0.00873 -0.01604 -0.00795 120 15 H 1S 0.01420 0.02484 0.01504 0.01742 0.01523 121 2S 0.03321 0.03966 0.03712 0.02692 0.03099 122 16 C 1S 0.00636 0.00590 0.00658 0.00087 0.00573 123 2S -0.01399 -0.00783 -0.01730 -0.00302 -0.00704 124 2PX 0.01474 0.01472 0.01932 -0.00355 0.00955 125 2PY -0.00442 -0.00700 -0.00217 0.00163 -0.00872 126 2PZ -0.01052 -0.01729 -0.01183 -0.00358 -0.00538 127 3S -0.04807 -0.02351 -0.04974 -0.01820 -0.03324 128 3PX -0.00111 0.00234 0.00344 -0.00168 0.00066 129 3PY 0.00526 -0.00615 0.00337 0.00512 -0.00081 130 3PZ -0.01129 -0.01200 -0.01093 -0.00281 -0.00581 131 4XX 0.00074 0.00063 0.00100 -0.00021 0.00097 132 4YY -0.00048 -0.00002 -0.00067 -0.00047 -0.00066 133 4ZZ -0.00004 -0.00020 0.00017 0.00081 -0.00019 134 4XY -0.00053 0.00068 -0.00054 0.00060 0.00011 135 4XZ 0.00103 0.00133 0.00122 0.00003 0.00086 136 4YZ 0.00021 0.00091 0.00033 0.00057 0.00004 137 17 H 1S 0.00171 0.00694 0.00101 0.00437 0.00150 138 2S 0.00986 0.00816 0.01119 0.01101 0.00609 139 18 H 1S 0.00462 0.00309 0.00533 -0.00560 0.00481 140 2S 0.02402 0.00911 0.02228 -0.00153 0.01616 141 19 O 1S 0.00720 -0.02204 0.00010 0.00839 -0.00190 142 2S -0.01528 0.04462 -0.00143 -0.01356 0.00722 143 2PX -0.03138 -0.03900 -0.06130 0.00425 -0.00347 144 2PY -0.01759 -0.12849 -0.02257 0.07207 0.02406 145 2PZ -0.05475 -0.01855 -0.06052 -0.04181 -0.03842 146 3S -0.04176 0.08732 0.00886 -0.03795 -0.00347 147 3PX -0.03641 -0.03135 -0.05162 -0.00043 -0.01115 148 3PY -0.00842 -0.08186 -0.00997 0.05021 0.01959 149 3PZ -0.04924 -0.02234 -0.05506 -0.03131 -0.03403 150 4XX 0.00422 0.00069 0.00177 0.00133 0.00260 151 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 152 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 153 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 154 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 155 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 156 20 O 1S -0.02436 0.03492 -0.00475 -0.01020 0.00952 157 2S 0.05495 -0.08913 0.01373 0.02120 -0.02437 158 2PX 0.18093 0.03540 -0.03146 0.01151 0.03241 159 2PY -0.07953 -0.06758 -0.02144 0.04808 -0.00628 160 2PZ -0.08636 -0.08964 0.07251 -0.03328 -0.03092 161 3S 0.05864 -0.13468 0.02485 0.01206 -0.02986 162 3PX 0.08461 0.00258 -0.02166 -0.00067 0.00691 163 3PY -0.06483 -0.05256 -0.01953 0.02863 -0.00930 164 3PZ -0.06404 -0.05651 0.03126 -0.02423 -0.02963 165 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 166 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 167 4ZZ -0.00850 0.00370 -0.00568 0.00102 -0.00309 168 4XY -0.00941 -0.00425 0.00179 0.00214 -0.00152 169 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 170 4YZ 0.00307 0.00522 -0.00470 -0.00169 -0.00029 171 21 C 1S 0.00088 0.00659 -0.00869 -0.00707 -0.00110 172 2S 0.00093 -0.00918 0.01919 0.01699 0.00906 173 2PX -0.02323 -0.04600 0.02153 0.00387 -0.00787 174 2PY -0.03727 0.01696 0.02818 -0.02953 -0.02186 175 2PZ -0.00103 0.03497 -0.02187 0.00445 -0.00484 176 3S -0.00080 0.00519 0.02303 0.02300 0.01582 177 3PX -0.03444 -0.02794 -0.00700 -0.00175 -0.01562 178 3PY -0.02777 0.00490 0.01051 0.00031 -0.00461 179 3PZ -0.00635 0.00687 -0.01224 -0.00257 -0.00742 180 4XX 0.00471 -0.00284 -0.00316 -0.00097 0.00061 181 4YY -0.00647 -0.00306 0.00456 -0.00140 -0.00241 182 4ZZ 0.00216 0.00512 -0.00388 0.00126 0.00065 183 4XY 0.00227 0.00068 0.00386 -0.00347 -0.00208 184 4XZ -0.00268 -0.00163 0.00126 -0.00087 -0.00070 185 4YZ 0.00037 -0.00114 0.00306 0.00150 0.00113 186 22 H 1S 0.00591 -0.00401 -0.00738 -0.00321 0.00178 187 2S -0.02528 -0.02481 -0.03243 -0.01792 -0.02142 188 23 H 1S 0.01456 0.03113 -0.01289 0.01181 0.00640 189 2S 0.01429 0.02963 -0.01985 0.00734 0.00350 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00066 0.00122 93 4ZZ -0.00051 -0.00036 0.00177 94 4XY -0.00076 0.00008 0.00055 0.00157 95 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 96 4YZ 0.00050 -0.00004 0.00000 -0.00056 -0.00008 97 10 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 98 2S -0.00724 -0.00147 0.00844 0.00604 -0.00266 99 11 H 1S 0.00013 0.00115 -0.00051 0.00130 0.00029 100 2S -0.00085 0.00170 -0.00047 0.00010 -0.00036 101 12 H 1S -0.00027 0.00011 -0.00015 0.00109 0.00042 102 2S 0.00021 0.00003 -0.00073 0.00139 0.00109 103 13 C 1S -0.00102 0.00005 -0.00016 -0.00019 0.00002 104 2S 0.00157 -0.00062 -0.00010 0.00037 -0.00007 105 2PX -0.00369 0.00094 0.00063 -0.00065 -0.00012 106 2PY 0.00007 -0.00025 -0.00044 -0.00021 -0.00013 107 2PZ -0.00053 -0.00026 0.00031 0.00053 0.00085 108 3S 0.00053 0.00010 0.00097 0.00252 0.00241 109 3PX -0.00120 -0.00021 0.00054 -0.00016 -0.00067 110 3PY -0.00009 -0.00016 0.00021 -0.00030 -0.00049 111 3PZ -0.00164 -0.00010 0.00151 0.00096 -0.00008 112 4XX 0.00008 -0.00005 -0.00012 0.00002 0.00026 113 4YY -0.00006 0.00005 0.00008 0.00005 -0.00009 114 4ZZ -0.00011 0.00000 0.00012 -0.00006 -0.00026 115 4XY -0.00012 0.00001 0.00004 -0.00003 -0.00001 116 4XZ -0.00013 0.00004 0.00001 -0.00005 -0.00010 117 4YZ -0.00010 0.00003 0.00002 0.00003 -0.00002 118 14 H 1S 0.00064 -0.00016 0.00013 -0.00028 -0.00112 119 2S -0.00125 0.00008 0.00120 -0.00041 -0.00224 120 15 H 1S -0.00108 0.00009 -0.00012 -0.00011 0.00077 121 2S -0.00019 0.00024 -0.00138 -0.00081 0.00156 122 16 C 1S -0.00012 0.00005 -0.00043 -0.00017 0.00013 123 2S 0.00019 0.00008 0.00076 0.00072 -0.00013 124 2PX -0.00068 0.00046 -0.00081 -0.00117 0.00000 125 2PY 0.00028 0.00026 0.00015 -0.00033 -0.00030 126 2PZ -0.00014 0.00027 0.00080 -0.00008 0.00001 127 3S -0.00132 -0.00051 0.00260 0.00093 -0.00191 128 3PX -0.00064 0.00060 -0.00021 -0.00002 0.00029 129 3PY 0.00024 0.00012 -0.00006 -0.00104 -0.00101 130 3PZ -0.00021 -0.00002 0.00076 -0.00008 -0.00045 131 4XX -0.00006 0.00007 -0.00007 -0.00035 -0.00009 132 4YY 0.00003 -0.00001 0.00001 0.00013 0.00005 133 4ZZ -0.00002 -0.00004 0.00003 0.00023 0.00006 134 4XY -0.00007 0.00001 0.00004 0.00004 0.00000 135 4XZ -0.00001 0.00003 -0.00007 -0.00002 0.00002 136 4YZ 0.00002 -0.00003 -0.00001 -0.00005 0.00000 137 17 H 1S 0.00022 -0.00037 -0.00001 0.00092 0.00021 138 2S 0.00037 -0.00044 -0.00021 0.00096 0.00034 139 18 H 1S -0.00021 0.00033 -0.00032 -0.00128 -0.00034 140 2S 0.00068 0.00028 -0.00144 -0.00305 -0.00062 141 19 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 142 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 143 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 144 2PY -0.00010 0.00537 -0.00049 0.00300 0.00140 145 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00091 146 3S -0.00165 0.00285 -0.00035 -0.00067 0.00291 147 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 148 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 149 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00036 150 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 151 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 152 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 153 4XY -0.00042 0.00039 -0.00016 0.00033 0.00011 154 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 155 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 156 20 O 1S -0.00322 0.00182 -0.00090 0.00470 0.00505 157 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 158 2PX -0.00944 -0.00918 0.01398 -0.00448 -0.02005 159 2PY -0.01046 0.01653 -0.00638 -0.01261 0.01476 160 2PZ -0.02940 0.00565 0.02477 0.01651 0.00340 161 3S 0.00468 -0.00025 0.00267 -0.01469 -0.00972 162 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01187 163 3PY -0.00632 0.01096 -0.00436 -0.00711 0.01042 164 3PZ -0.02040 0.00316 0.01746 0.01091 0.00064 165 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 166 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 167 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 168 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 169 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 170 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 171 21 C 1S -0.00090 0.00096 -0.00057 -0.00137 -0.00004 172 2S 0.00265 -0.00239 0.00111 0.00301 -0.00068 173 2PX 0.00613 -0.00374 0.00264 0.00532 -0.00384 174 2PY 0.00294 -0.00283 0.00156 0.00802 0.00057 175 2PZ -0.00296 0.00195 -0.00165 -0.00251 0.00166 176 3S 0.00059 -0.00173 0.00098 0.00263 0.00112 177 3PX 0.00036 -0.00157 0.00328 0.00344 -0.00084 178 3PY -0.00021 0.00093 -0.00015 0.00334 0.00257 179 3PZ -0.00345 0.00071 0.00177 -0.00021 -0.00038 180 4XX -0.00048 -0.00031 0.00078 0.00045 -0.00076 181 4YY 0.00034 0.00017 -0.00013 -0.00018 0.00039 182 4ZZ 0.00021 0.00013 -0.00067 -0.00033 0.00018 183 4XY 0.00027 -0.00068 0.00053 0.00051 -0.00063 184 4XZ -0.00104 0.00015 0.00079 0.00003 0.00020 185 4YZ -0.00104 0.00032 0.00065 0.00033 0.00006 186 22 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 187 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 188 23 H 1S 0.00094 0.00056 -0.00334 -0.00174 0.00116 189 2S 0.00366 0.00073 -0.00572 -0.00256 0.00167 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S -0.01346 0.21512 98 2S -0.01024 0.15898 0.14253 99 11 H 1S 0.00132 -0.00756 -0.00284 0.21689 100 2S 0.00092 -0.00513 0.00157 0.17480 0.16312 101 12 H 1S 0.00054 -0.00200 -0.00474 0.00167 -0.00097 102 2S 0.00106 -0.00900 -0.01453 -0.00097 -0.00327 103 13 C 1S -0.00076 0.00421 0.00015 0.01192 0.01495 104 2S 0.00131 -0.00921 -0.00447 -0.02350 -0.02651 105 2PX -0.00182 0.01301 -0.00105 0.02591 0.05281 106 2PY -0.00009 -0.00258 0.00322 -0.03151 -0.05872 107 2PZ -0.00048 0.00493 -0.01332 -0.02255 -0.04427 108 3S 0.00406 -0.02192 -0.01601 -0.07034 -0.07135 109 3PX -0.00018 0.00374 -0.00226 0.02243 0.03188 110 3PY 0.00080 -0.00556 0.00098 -0.00897 -0.01736 111 3PZ -0.00020 0.01039 0.00217 -0.01991 -0.02752 112 4XX -0.00012 -0.00003 -0.00259 -0.00107 -0.00228 113 4YY 0.00007 0.00008 0.00051 0.00654 0.00714 114 4ZZ 0.00005 0.00030 0.00254 -0.00226 -0.00258 115 4XY -0.00007 0.00049 -0.00004 -0.00353 -0.00143 116 4XZ -0.00011 0.00093 0.00077 0.00070 0.00284 117 4YZ -0.00001 0.00025 -0.00041 0.00328 0.00149 118 14 H 1S 0.00061 -0.00266 0.01601 -0.01313 -0.00817 119 2S -0.00075 0.01259 0.03128 -0.01111 -0.00323 120 15 H 1S -0.00087 0.00330 -0.00996 -0.00866 -0.00364 121 2S -0.00221 0.00436 -0.01571 -0.00561 -0.00187 122 16 C 1S -0.00020 -0.00055 -0.00210 -0.00735 -0.00920 123 2S 0.00039 0.00176 0.00548 0.01455 0.01851 124 2PX -0.00086 -0.00018 -0.00031 -0.00327 -0.01493 125 2PY 0.00029 -0.00125 -0.00297 0.03619 0.05934 126 2PZ 0.00017 0.00333 0.01127 0.00280 0.01379 127 3S 0.00113 0.00835 0.02173 0.04866 0.05329 128 3PX -0.00053 0.00247 0.00375 0.00061 -0.00391 129 3PY -0.00020 -0.00017 -0.00075 0.03681 0.04916 130 3PZ 0.00033 0.00378 0.00922 0.00266 0.00733 131 4XX -0.00034 0.00117 0.00199 -0.00016 0.00001 132 4YY 0.00013 -0.00054 -0.00065 -0.00012 0.00026 133 4ZZ 0.00018 -0.00040 -0.00129 -0.00079 -0.00199 134 4XY -0.00001 0.00033 -0.00003 0.00162 0.00254 135 4XZ -0.00001 -0.00018 -0.00048 -0.00031 -0.00110 136 4YZ -0.00007 0.00017 -0.00043 -0.00123 -0.00178 137 17 H 1S 0.00054 -0.00222 -0.00825 -0.00710 -0.01833 138 2S 0.00087 -0.00346 -0.01427 -0.01348 -0.02634 139 18 H 1S -0.00108 0.00274 0.00830 -0.00553 -0.01301 140 2S -0.00220 0.00043 0.00475 -0.01238 -0.01781 141 19 O 1S 0.00031 -0.00279 -0.00197 0.00034 0.00124 142 2S -0.00054 0.00880 0.00720 -0.00088 -0.00302 143 2PX -0.00542 0.02792 0.05717 -0.00065 -0.00815 144 2PY -0.00364 0.02038 0.04583 -0.00349 -0.00103 145 2PZ 0.00347 -0.00863 0.00701 0.00569 -0.00002 146 3S -0.00097 0.01003 -0.00120 -0.00296 -0.00582 147 3PX -0.00252 0.02086 0.04128 -0.00011 -0.00565 148 3PY -0.00270 0.01409 0.02974 -0.00390 -0.00233 149 3PZ 0.00313 -0.00676 0.00662 0.00487 -0.00050 150 4XX -0.00008 -0.00019 0.00011 -0.00010 0.00025 151 4YY -0.00034 0.00068 0.00223 0.00003 -0.00002 152 4ZZ 0.00041 -0.00004 -0.00076 0.00005 -0.00007 153 4XY -0.00019 -0.00091 0.00028 0.00015 0.00003 154 4XZ -0.00008 0.00087 0.00097 -0.00001 0.00015 155 4YZ 0.00004 0.00058 0.00074 -0.00004 -0.00035 156 20 O 1S -0.00413 0.01282 0.01379 0.00125 -0.00309 157 2S 0.00922 -0.02690 -0.02820 -0.00261 0.00678 158 2PX 0.01220 -0.01029 -0.00388 -0.00526 -0.00002 159 2PY 0.00927 -0.02051 -0.02783 -0.00239 0.01305 160 2PZ -0.00084 0.05198 0.09371 -0.00185 0.00161 161 3S 0.01448 -0.06287 -0.05495 -0.00517 0.01142 162 3PX 0.00699 0.00199 0.01335 -0.00311 0.00016 163 3PY 0.00564 -0.01345 -0.01587 -0.00103 0.00825 164 3PZ 0.00083 0.04014 0.06767 0.00062 0.00427 165 4XX -0.00013 0.00263 0.00065 -0.00048 -0.00078 166 4YY -0.00074 0.00078 0.00208 0.00063 -0.00041 167 4ZZ -0.00017 0.00410 0.00237 0.00014 0.00015 168 4XY -0.00053 0.00297 0.00282 0.00034 0.00006 169 4XZ -0.00001 -0.00342 -0.00108 0.00032 -0.00008 170 4YZ 0.00010 -0.00327 -0.00477 0.00055 0.00024 171 21 C 1S 0.00181 -0.00639 -0.00664 0.00010 0.00086 172 2S -0.00437 0.01742 0.01862 -0.00066 -0.00313 173 2PX -0.00547 0.02347 0.03203 0.00114 -0.00343 174 2PY -0.00723 0.02367 0.02340 0.00164 -0.00631 175 2PZ 0.00160 -0.00881 -0.02333 0.00106 0.00331 176 3S -0.00502 0.02692 0.02466 -0.00023 -0.00303 177 3PX -0.00130 0.01896 0.02622 0.00044 -0.00209 178 3PY -0.00314 0.01605 0.01284 -0.00108 -0.00436 179 3PZ 0.00124 0.00208 0.00067 -0.00048 0.00068 180 4XX 0.00012 0.00020 0.00292 -0.00008 -0.00033 181 4YY -0.00003 -0.00001 -0.00055 0.00007 0.00029 182 4ZZ 0.00020 -0.00167 -0.00352 0.00010 0.00030 183 4XY -0.00023 0.00039 0.00063 0.00008 -0.00018 184 4XZ 0.00020 0.00197 0.00320 -0.00028 -0.00021 185 4YZ 0.00012 0.00185 0.00225 -0.00034 0.00030 186 22 H 1S 0.00136 0.00315 0.01187 -0.00109 -0.00100 187 2S 0.00381 0.00885 0.02652 -0.00069 -0.00061 188 23 H 1S -0.00005 -0.00859 -0.02133 0.00047 0.00154 189 2S 0.00088 -0.01971 -0.03375 0.00051 0.00165 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17480 0.16312 103 13 C 1S -0.00735 -0.00920 2.05093 104 2S 0.01455 0.01851 -0.05356 0.30675 105 2PX -0.00327 -0.01492 -0.00216 0.00247 0.39946 106 2PY -0.03619 -0.05935 -0.00197 0.00049 0.00273 107 2PZ 0.00279 0.01379 0.00106 -0.00015 0.00826 108 3S 0.04866 0.05329 -0.18822 0.28344 -0.02739 109 3PX 0.00062 -0.00390 0.00084 0.00408 0.18488 110 3PY -0.03681 -0.04916 0.00045 0.00297 0.00883 111 3PZ 0.00266 0.00733 0.00065 -0.00479 -0.00273 112 4XX -0.00016 0.00001 -0.01716 -0.00165 0.01424 113 4YY -0.00012 0.00025 -0.01550 -0.00526 -0.00118 114 4ZZ -0.00078 -0.00199 -0.01720 -0.00155 -0.00941 115 4XY -0.00162 -0.00254 -0.00095 0.00184 0.01373 116 4XZ -0.00031 -0.00110 -0.00087 0.00221 0.01148 117 4YZ 0.00123 0.00178 0.00108 -0.00202 0.00121 118 14 H 1S -0.00710 -0.01833 -0.05232 0.10153 -0.05699 119 2S -0.01348 -0.02633 -0.00563 0.02059 -0.05728 120 15 H 1S -0.00553 -0.01301 -0.05287 0.10266 0.24468 121 2S -0.01239 -0.01781 -0.00681 0.02188 0.21796 122 16 C 1S 0.01192 0.01495 0.01005 -0.01959 0.00332 123 2S -0.02350 -0.02651 -0.01959 0.03093 -0.00746 124 2PX 0.02590 0.05280 0.00333 -0.00748 0.00232 125 2PY 0.03151 0.05873 -0.06220 0.12851 -0.00258 126 2PZ -0.02255 -0.04427 -0.00195 0.00418 -0.00518 127 3S -0.07034 -0.07135 0.00743 0.01043 -0.00698 128 3PX 0.02243 0.03188 0.00123 -0.00547 -0.00955 129 3PY 0.00898 0.01737 -0.01339 0.04076 0.01500 130 3PZ -0.01991 -0.02752 -0.00141 0.00469 0.00256 131 4XX -0.00107 -0.00228 0.00213 -0.00499 -0.00014 132 4YY 0.00654 0.00714 -0.00691 0.01194 0.00050 133 4ZZ -0.00226 -0.00258 0.00191 -0.00471 0.00083 134 4XY 0.00353 0.00143 -0.00027 0.00034 0.01106 135 4XZ 0.00070 0.00284 0.00003 -0.00021 -0.00040 136 4YZ -0.00328 -0.00149 0.00016 -0.00014 0.00058 137 17 H 1S -0.01313 -0.00818 0.00750 -0.01927 0.00768 138 2S -0.01111 -0.00323 0.00827 -0.01896 0.02007 139 18 H 1S -0.00866 -0.00363 0.00849 -0.02092 -0.02233 140 2S -0.00561 -0.00187 0.01082 -0.02314 -0.03250 141 19 O 1S 0.00125 -0.00309 0.00015 0.00042 -0.00037 142 2S -0.00261 0.00678 -0.00021 -0.00070 0.00066 143 2PX -0.00526 -0.00002 -0.00393 0.00729 -0.00858 144 2PY 0.00239 -0.01304 -0.00083 -0.00074 -0.00008 145 2PZ -0.00185 0.00161 -0.00361 0.00760 -0.00808 146 3S -0.00516 0.01142 -0.00062 -0.00499 0.00698 147 3PX -0.00310 0.00016 -0.00366 0.00588 -0.00780 148 3PY 0.00103 -0.00824 -0.00033 -0.00159 0.00074 149 3PZ 0.00062 0.00427 -0.00369 0.00831 -0.00906 150 4XX -0.00048 -0.00078 0.00027 -0.00037 0.00026 151 4YY 0.00063 -0.00041 0.00008 0.00010 -0.00004 152 4ZZ 0.00014 0.00015 -0.00004 0.00041 -0.00041 153 4XY -0.00034 -0.00006 -0.00015 0.00024 -0.00029 154 4XZ 0.00031 -0.00008 0.00001 0.00003 0.00002 155 4YZ -0.00055 -0.00024 0.00000 0.00006 0.00011 156 20 O 1S 0.00034 0.00124 0.00044 -0.00157 0.00371 157 2S -0.00088 -0.00302 -0.00137 0.00300 -0.00679 158 2PX -0.00065 -0.00815 -0.00296 0.01008 -0.01532 159 2PY 0.00349 0.00103 -0.00165 -0.00188 -0.00018 160 2PZ 0.00569 -0.00002 0.00003 -0.00152 -0.00340 161 3S -0.00296 -0.00582 -0.00055 0.01055 -0.02855 162 3PX -0.00011 -0.00565 -0.00206 0.00959 -0.01531 163 3PY 0.00390 0.00233 -0.00172 -0.00105 0.00127 164 3PZ 0.00487 -0.00050 -0.00059 -0.00081 -0.00060 165 4XX -0.00010 0.00025 0.00012 -0.00090 0.00191 166 4YY 0.00003 -0.00002 -0.00010 -0.00042 0.00058 167 4ZZ 0.00005 -0.00007 -0.00034 -0.00011 0.00008 168 4XY -0.00015 -0.00003 0.00009 -0.00065 0.00087 169 4XZ -0.00001 0.00015 -0.00013 -0.00010 0.00037 170 4YZ 0.00004 0.00035 -0.00005 0.00045 -0.00045 171 21 C 1S 0.00010 0.00086 -0.00054 0.00085 -0.00145 172 2S -0.00067 -0.00313 0.00146 -0.00316 0.00494 173 2PX 0.00114 -0.00343 0.00150 -0.00258 0.00379 174 2PY -0.00163 0.00631 0.00098 -0.00132 0.00601 175 2PZ 0.00106 0.00331 -0.00051 0.00143 -0.00241 176 3S -0.00023 -0.00303 0.00214 -0.00369 0.00726 177 3PX 0.00044 -0.00209 -0.00085 0.00243 -0.00254 178 3PY 0.00108 0.00436 0.00014 -0.00061 0.00593 179 3PZ -0.00048 0.00068 -0.00081 0.00134 -0.00148 180 4XX -0.00008 -0.00033 -0.00030 0.00069 -0.00092 181 4YY 0.00007 0.00029 0.00022 -0.00059 0.00083 182 4ZZ 0.00010 0.00030 -0.00011 0.00020 -0.00015 183 4XY -0.00008 0.00018 0.00013 0.00007 -0.00021 184 4XZ -0.00028 -0.00021 -0.00006 0.00001 -0.00004 185 4YZ 0.00034 -0.00030 0.00009 -0.00026 -0.00002 186 22 H 1S -0.00109 -0.00100 -0.00114 0.00218 -0.00313 187 2S -0.00069 -0.00061 -0.00345 0.00717 -0.01062 188 23 H 1S 0.00047 0.00154 0.00011 0.00011 0.00003 189 2S 0.00051 0.00165 -0.00052 0.00168 -0.00245 106 107 108 109 110 106 2PY 0.38112 107 2PZ -0.00398 0.40015 108 3S -0.00449 0.02951 0.31662 109 3PX 0.00135 -0.00023 -0.01343 0.08894 110 3PY 0.17478 -0.00087 -0.00454 0.00399 0.08740 111 3PZ -0.00166 0.17903 0.01442 -0.00470 -0.00054 112 4XX 0.00838 0.01103 0.00061 0.00655 0.00340 113 4YY -0.01525 0.00028 -0.00513 -0.00060 -0.00599 114 4ZZ 0.01006 -0.01441 -0.00144 -0.00411 0.00421 115 4XY 0.00048 0.00100 0.00145 0.00648 0.00089 116 4XZ 0.00052 -0.00893 0.00055 0.00512 0.00077 117 4YZ -0.00053 0.01458 -0.00172 0.00046 -0.00034 118 14 H 1S 0.09045 -0.24609 0.07881 -0.02311 0.04112 119 2S 0.07746 -0.22660 -0.00345 -0.02449 0.03435 120 15 H 1S 0.08050 0.06953 0.08698 0.11387 0.04156 121 2S 0.06588 0.06412 0.00976 0.09997 0.03171 122 16 C 1S 0.06220 -0.00194 0.00743 0.00123 0.01339 123 2S -0.12851 0.00417 0.01043 -0.00546 -0.04076 124 2PX 0.00262 -0.00518 -0.00700 -0.00955 -0.01498 125 2PY -0.31517 -0.00036 0.12405 0.00031 -0.14739 126 2PZ 0.00033 0.00448 0.00173 0.00001 0.00993 127 3S -0.12405 0.00172 -0.02347 -0.00318 -0.02728 128 3PX -0.00029 0.00001 -0.00318 -0.00936 -0.00757 129 3PY -0.14739 -0.00994 0.02728 0.00758 -0.06679 130 3PZ 0.00427 -0.00656 0.00286 0.00269 0.00691 131 4XX 0.00739 -0.00084 -0.00733 -0.00053 0.00364 132 4YY -0.00832 -0.00006 0.01334 0.00060 -0.00464 133 4ZZ 0.00779 -0.00005 -0.00345 0.00042 0.00364 134 4XY -0.00012 0.00061 0.00013 0.00558 0.00026 135 4XZ -0.00087 0.00033 0.00019 -0.00054 -0.00122 136 4YZ -0.00013 0.01102 -0.00030 0.00002 0.00018 137 17 H 1S 0.02963 0.02138 -0.02029 0.00205 0.01691 138 2S 0.05420 0.03578 -0.01039 0.00787 0.02234 139 18 H 1S 0.02680 -0.00813 -0.03329 -0.01771 0.01206 140 2S 0.05106 -0.01879 -0.03856 -0.02212 0.01847 141 19 O 1S 0.00041 -0.00059 -0.00489 0.00123 0.00170 142 2S -0.00025 0.00108 0.01225 -0.00373 -0.00436 143 2PX -0.00459 0.00520 0.03591 -0.00295 -0.00522 144 2PY -0.00242 0.00214 0.01185 -0.00707 -0.00814 145 2PZ -0.00167 0.00525 0.03075 0.00084 0.00401 146 3S -0.00506 0.00339 0.01358 -0.00142 -0.00753 147 3PX -0.00547 0.00518 0.02874 -0.00212 -0.00357 148 3PY -0.00191 0.00125 0.00689 -0.00480 -0.00664 149 3PZ -0.00125 0.00448 0.03049 -0.00030 0.00307 150 4XX 0.00051 -0.00048 -0.00159 -0.00004 0.00025 151 4YY 0.00005 -0.00014 0.00021 -0.00025 -0.00046 152 4ZZ 0.00037 0.00005 0.00074 0.00005 0.00043 153 4XY -0.00001 0.00011 0.00152 -0.00009 -0.00002 154 4XZ 0.00013 0.00009 -0.00053 0.00008 0.00030 155 4YZ 0.00004 0.00009 0.00006 0.00024 0.00008 156 20 O 1S -0.00109 0.00111 -0.00155 0.00042 -0.00367 157 2S 0.00234 -0.00124 -0.00300 0.00191 0.00817 158 2PX 0.00093 -0.00048 0.01344 0.00447 0.01166 159 2PY 0.00206 0.00205 0.03549 -0.01304 0.00111 160 2PZ -0.00211 0.00841 0.03276 -0.00615 0.00409 161 3S 0.00687 -0.01185 0.01109 -0.01174 0.01352 162 3PX -0.00032 -0.00167 0.01576 -0.00004 0.00814 163 3PY 0.00053 0.00237 0.02545 -0.00761 0.00040 164 3PZ -0.00217 0.00828 0.02361 -0.00191 0.00476 165 4XX -0.00015 0.00081 -0.00072 0.00083 -0.00053 166 4YY -0.00020 0.00036 -0.00274 0.00091 -0.00032 167 4ZZ 0.00015 0.00070 -0.00033 0.00005 0.00009 168 4XY -0.00031 0.00007 -0.00088 -0.00015 -0.00069 169 4XZ -0.00003 0.00006 0.00093 -0.00011 -0.00013 170 4YZ 0.00006 -0.00042 -0.00078 0.00027 0.00010 171 21 C 1S 0.00079 0.00008 0.00408 -0.00122 0.00091 172 2S -0.00162 -0.00042 -0.01164 0.00217 -0.00357 173 2PX -0.00213 0.00053 -0.01698 0.00153 -0.00550 174 2PY -0.00249 0.00262 -0.00750 0.00584 -0.00294 175 2PZ 0.00040 -0.00197 0.00015 -0.00061 0.00067 176 3S -0.00447 -0.00090 -0.01289 0.00265 -0.00542 177 3PX -0.00088 0.00502 0.00460 -0.00042 0.00044 178 3PY -0.00186 0.00317 0.00563 0.00172 -0.00378 179 3PZ 0.00002 0.00105 0.00581 0.00013 0.00114 180 4XX -0.00011 0.00026 0.00219 0.00008 0.00032 181 4YY 0.00006 -0.00003 -0.00108 -0.00010 -0.00016 182 4ZZ 0.00007 -0.00029 -0.00025 0.00010 0.00011 183 4XY 0.00007 -0.00022 -0.00194 0.00061 0.00048 184 4XZ 0.00004 0.00048 0.00198 -0.00010 0.00035 185 4YZ 0.00008 0.00009 0.00025 -0.00042 0.00011 186 22 H 1S -0.00017 0.00208 0.01396 -0.00034 0.00267 187 2S 0.00033 0.00672 0.03205 -0.00214 0.00669 188 23 H 1S 0.00019 -0.00255 -0.00594 0.00051 -0.00054 189 2S 0.00261 -0.00161 -0.00471 -0.00073 0.00161 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00441 0.00161 113 4YY 0.00025 -0.00038 0.00123 114 4ZZ -0.00604 -0.00066 -0.00029 0.00156 115 4XY 0.00022 0.00053 -0.00020 -0.00031 0.00089 116 4XZ -0.00403 0.00012 -0.00003 -0.00001 0.00040 117 4YZ 0.00671 0.00036 0.00016 -0.00052 -0.00001 118 14 H 1S -0.11026 -0.00782 -0.00511 0.01314 -0.00170 119 2S -0.09887 -0.00873 -0.00337 0.01364 -0.00232 120 15 H 1S 0.02494 0.01312 -0.00578 -0.00705 0.00990 121 2S 0.02282 0.01314 -0.00444 -0.00742 0.00889 122 16 C 1S -0.00141 0.00213 -0.00691 0.00191 0.00028 123 2S 0.00469 -0.00499 0.01194 -0.00471 -0.00034 124 2PX 0.00256 -0.00014 0.00050 0.00084 -0.01106 125 2PY -0.00428 -0.00739 0.00832 -0.00779 -0.00012 126 2PZ -0.00656 -0.00084 -0.00005 -0.00005 -0.00061 127 3S 0.00286 -0.00733 0.01334 -0.00345 -0.00013 128 3PX 0.00269 -0.00053 0.00060 0.00042 -0.00558 129 3PY -0.00691 -0.00364 0.00464 -0.00364 0.00026 130 3PZ -0.00628 -0.00072 -0.00028 0.00062 0.00008 131 4XX -0.00072 0.00003 -0.00009 0.00031 -0.00041 132 4YY -0.00028 -0.00009 -0.00007 -0.00023 0.00008 133 4ZZ 0.00062 0.00031 -0.00023 0.00014 0.00029 134 4XY -0.00008 0.00041 -0.00008 -0.00029 0.00073 135 4XZ 0.00054 0.00002 0.00008 -0.00004 -0.00033 136 4YZ 0.00516 0.00030 0.00007 -0.00041 0.00011 137 17 H 1S 0.01669 0.00168 0.00191 -0.00097 0.00208 138 2S 0.02286 0.00396 -0.00144 -0.00103 0.00259 139 18 H 1S -0.00087 -0.00159 0.00270 0.00160 -0.00756 140 2S -0.00801 -0.00110 -0.00044 0.00324 -0.00705 141 19 O 1S -0.00039 -0.00012 0.00003 0.00011 -0.00017 142 2S 0.00091 0.00034 -0.00012 -0.00034 0.00034 143 2PX 0.00687 -0.00105 0.00047 0.00047 0.00025 144 2PY 0.00425 0.00003 -0.00019 -0.00049 0.00005 145 2PZ 0.00184 -0.00118 0.00025 0.00073 -0.00016 146 3S 0.00147 0.00070 -0.00016 -0.00058 0.00126 147 3PX 0.00617 -0.00108 0.00051 0.00048 0.00023 148 3PY 0.00280 0.00013 -0.00027 -0.00030 0.00013 149 3PZ 0.00230 -0.00099 0.00025 0.00052 -0.00030 150 4XX -0.00035 0.00000 -0.00003 0.00005 -0.00004 151 4YY 0.00005 0.00003 -0.00003 -0.00003 -0.00002 152 4ZZ 0.00006 0.00003 0.00000 -0.00004 -0.00003 153 4XY 0.00013 -0.00007 0.00004 0.00004 0.00002 154 4XZ 0.00008 -0.00001 0.00001 0.00001 -0.00001 155 4YZ -0.00010 0.00005 -0.00003 -0.00001 -0.00001 156 20 O 1S -0.00071 0.00051 -0.00008 -0.00048 0.00014 157 2S 0.00097 -0.00101 0.00029 0.00113 -0.00024 158 2PX 0.01572 -0.00387 0.00161 0.00363 -0.00018 159 2PY 0.00289 -0.00036 -0.00047 -0.00057 0.00002 160 2PZ 0.03342 -0.00241 0.00108 0.00235 0.00008 161 3S -0.00007 -0.00312 0.00022 0.00269 -0.00112 162 3PX 0.01213 -0.00320 0.00123 0.00273 -0.00027 163 3PY 0.00169 -0.00004 -0.00027 -0.00060 0.00008 164 3PZ 0.02472 -0.00227 0.00116 0.00196 0.00018 165 4XX 0.00058 0.00032 -0.00008 -0.00019 0.00006 166 4YY -0.00001 0.00003 0.00004 0.00003 0.00001 167 4ZZ -0.00031 -0.00004 0.00002 -0.00001 0.00001 168 4XY -0.00047 0.00017 -0.00006 -0.00016 0.00001 169 4XZ -0.00010 0.00010 -0.00002 -0.00010 0.00001 170 4YZ -0.00133 0.00000 0.00001 -0.00003 -0.00002 171 21 C 1S 0.00031 -0.00031 0.00000 0.00011 0.00001 172 2S -0.00058 0.00073 -0.00023 -0.00036 0.00000 173 2PX -0.00192 0.00097 -0.00021 -0.00065 0.00000 174 2PY 0.00001 0.00137 -0.00013 -0.00087 0.00032 175 2PZ -0.00484 -0.00043 0.00010 0.00016 -0.00004 176 3S -0.00071 0.00106 -0.00024 -0.00076 -0.00002 177 3PX 0.00326 0.00011 0.00020 -0.00032 -0.00003 178 3PY 0.00148 0.00128 -0.00032 -0.00110 0.00037 179 3PZ 0.00192 -0.00064 0.00019 0.00051 0.00001 180 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 181 4YY -0.00035 0.00015 -0.00006 -0.00011 0.00001 182 4ZZ -0.00077 -0.00003 0.00001 -0.00001 -0.00001 183 4XY 0.00010 -0.00004 0.00004 0.00009 -0.00002 184 4XZ 0.00125 -0.00006 0.00001 0.00008 0.00001 185 4YZ 0.00107 -0.00010 0.00003 0.00009 0.00000 186 22 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 187 2S 0.01308 -0.00196 0.00080 0.00139 -0.00004 188 23 H 1S -0.00587 0.00010 -0.00005 -0.00019 -0.00003 189 2S -0.00809 0.00038 -0.00008 -0.00058 -0.00004 116 117 118 119 120 116 4XZ 0.00065 117 4YZ -0.00032 0.00095 118 14 H 1S 0.00470 -0.01047 0.21677 119 2S 0.00364 -0.00946 0.17930 0.17241 120 15 H 1S 0.00626 0.00220 -0.02461 -0.05553 0.21519 121 2S 0.00503 0.00252 -0.05111 -0.06291 0.17214 122 16 C 1S 0.00003 -0.00016 0.00750 0.00827 0.00849 123 2S -0.00021 0.00014 -0.01927 -0.01896 -0.02092 124 2PX -0.00040 -0.00058 0.00768 0.02007 -0.02233 125 2PY 0.00087 -0.00013 -0.02963 -0.05420 -0.02680 126 2PZ 0.00033 -0.01102 0.02138 0.03577 -0.00813 127 3S 0.00019 0.00030 -0.02029 -0.01040 -0.03329 128 3PX -0.00055 -0.00002 0.00206 0.00787 -0.01771 129 3PY 0.00122 0.00018 -0.01691 -0.02234 -0.01206 130 3PZ 0.00054 -0.00516 0.01669 0.02286 -0.00087 131 4XX 0.00002 -0.00030 0.00168 0.00396 -0.00159 132 4YY 0.00008 -0.00007 0.00191 -0.00144 0.00270 133 4ZZ -0.00004 0.00041 -0.00098 -0.00103 0.00160 134 4XY 0.00033 0.00011 -0.00208 -0.00259 0.00756 135 4XZ -0.00005 0.00025 -0.00076 -0.00070 -0.00077 136 4YZ -0.00025 0.00079 -0.00760 -0.00746 0.00233 137 17 H 1S -0.00076 0.00760 -0.02802 -0.03301 0.01642 138 2S -0.00070 0.00746 -0.03300 -0.03951 0.03288 139 18 H 1S -0.00077 -0.00233 0.01642 0.03288 -0.03097 140 2S -0.00066 -0.00265 0.02854 0.04383 -0.03287 141 19 O 1S 0.00006 -0.00003 0.00093 0.00141 -0.00084 142 2S -0.00013 -0.00002 -0.00183 -0.00309 0.00221 143 2PX -0.00064 0.00013 0.00017 -0.00321 -0.00346 144 2PY -0.00020 -0.00009 -0.00170 -0.00048 0.00090 145 2PZ -0.00038 0.00034 0.00091 -0.00475 -0.00468 146 3S -0.00016 0.00041 -0.00731 -0.00846 0.00626 147 3PX -0.00058 0.00025 -0.00047 -0.00270 -0.00396 148 3PY -0.00013 -0.00005 -0.00153 -0.00017 0.00110 149 3PZ -0.00046 0.00017 0.00141 -0.00447 -0.00449 150 4XX 0.00004 -0.00003 0.00042 0.00082 -0.00013 151 4YY 0.00001 -0.00003 0.00010 0.00013 0.00009 152 4ZZ -0.00002 -0.00004 0.00013 -0.00029 0.00004 153 4XY -0.00002 0.00001 0.00007 -0.00013 -0.00016 154 4XZ 0.00001 0.00001 0.00006 0.00020 -0.00004 155 4YZ 0.00001 -0.00001 -0.00006 -0.00020 0.00015 156 20 O 1S 0.00004 -0.00009 -0.00258 -0.00236 0.00282 157 2S 0.00001 0.00023 0.00478 0.00441 -0.00546 158 2PX -0.00019 0.00050 0.01275 0.02355 -0.01672 159 2PY -0.00045 0.00027 -0.00189 -0.00792 0.00082 160 2PZ -0.00013 0.00117 0.00315 0.02459 -0.00972 161 3S -0.00009 0.00005 0.01925 0.01852 -0.02005 162 3PX -0.00015 0.00031 0.01151 0.01922 -0.01460 163 3PY -0.00037 0.00016 -0.00251 -0.00761 0.00186 164 3PZ -0.00011 0.00101 0.00139 0.01707 -0.00719 165 4XX 0.00002 0.00002 -0.00134 -0.00120 0.00151 166 4YY 0.00002 0.00002 -0.00040 0.00027 0.00015 167 4ZZ -0.00003 0.00001 -0.00038 -0.00064 0.00007 168 4XY 0.00001 -0.00002 -0.00065 -0.00086 0.00072 169 4XZ -0.00002 -0.00002 -0.00033 -0.00069 0.00045 170 4YZ 0.00000 -0.00003 0.00017 -0.00077 -0.00006 171 21 C 1S -0.00012 0.00000 0.00065 0.00001 -0.00085 172 2S 0.00023 -0.00009 -0.00191 0.00066 0.00272 173 2PX 0.00023 -0.00020 -0.00270 -0.00041 0.00323 174 2PY 0.00014 0.00001 -0.00507 -0.00585 0.00622 175 2PZ -0.00011 -0.00009 0.00138 -0.00251 -0.00156 176 3S 0.00033 -0.00014 -0.00318 -0.00051 0.00387 177 3PX -0.00014 -0.00003 -0.00186 -0.00212 -0.00003 178 3PY 0.00001 0.00000 -0.00537 -0.00796 0.00695 179 3PZ -0.00010 0.00010 0.00103 0.00150 -0.00187 180 4XX -0.00003 0.00004 0.00052 0.00096 -0.00081 181 4YY 0.00003 -0.00001 -0.00043 -0.00048 0.00063 182 4ZZ -0.00002 -0.00002 0.00012 -0.00048 -0.00004 183 4XY 0.00003 0.00001 0.00038 0.00090 -0.00036 184 4XZ -0.00001 0.00004 0.00003 0.00060 -0.00022 185 4YZ 0.00001 0.00003 0.00021 0.00118 -0.00038 186 22 H 1S -0.00015 0.00026 0.00165 0.00413 -0.00321 187 2S -0.00051 0.00047 0.00327 0.00566 -0.00781 188 23 H 1S 0.00000 -0.00018 0.00038 -0.00304 0.00041 189 2S -0.00012 -0.00031 0.00003 -0.00685 0.00113 121 122 123 124 125 121 2S 0.15964 122 16 C 1S 0.01082 2.05093 123 2S -0.02314 -0.05356 0.30675 124 2PX -0.03249 -0.00216 0.00247 0.39946 125 2PY -0.05106 0.00197 -0.00049 -0.00273 0.38112 126 2PZ -0.01879 0.00106 -0.00015 0.00826 0.00398 127 3S -0.03855 -0.18821 0.28344 -0.02739 0.00449 128 3PX -0.02211 0.00084 0.00408 0.18488 -0.00135 129 3PY -0.01847 -0.00045 -0.00297 -0.00883 0.17478 130 3PZ -0.00801 0.00065 -0.00479 -0.00274 0.00166 131 4XX -0.00111 -0.01716 -0.00165 0.01424 -0.00838 132 4YY -0.00043 -0.01550 -0.00526 -0.00118 0.01525 133 4ZZ 0.00324 -0.01720 -0.00155 -0.00941 -0.01006 134 4XY 0.00705 0.00095 -0.00184 -0.01373 0.00047 135 4XZ -0.00066 -0.00087 0.00221 0.01148 -0.00052 136 4YZ 0.00265 -0.00108 0.00202 -0.00121 -0.00053 137 17 H 1S 0.02854 -0.05232 0.10153 -0.05698 -0.09044 138 2S 0.04383 -0.00563 0.02059 -0.05727 -0.07745 139 18 H 1S -0.03287 -0.05287 0.10266 0.24470 -0.08046 140 2S -0.03048 -0.00681 0.02188 0.21797 -0.06586 141 19 O 1S -0.00168 0.00044 -0.00157 0.00371 0.00109 142 2S 0.00459 -0.00137 0.00300 -0.00679 -0.00234 143 2PX -0.01451 -0.00296 0.01008 -0.01532 -0.00093 144 2PY 0.00448 0.00165 0.00188 0.00018 0.00206 145 2PZ -0.02098 0.00003 -0.00152 -0.00341 0.00211 146 3S 0.01140 -0.00055 0.01055 -0.02855 -0.00687 147 3PX -0.01389 -0.00206 0.00959 -0.01531 0.00032 148 3PY 0.00490 0.00172 0.00105 -0.00127 0.00053 149 3PZ -0.01877 -0.00059 -0.00081 -0.00060 0.00217 150 4XX 0.00012 0.00012 -0.00090 0.00191 0.00015 151 4YY 0.00034 -0.00010 -0.00042 0.00058 0.00020 152 4ZZ -0.00022 -0.00034 -0.00011 0.00008 -0.00015 153 4XY -0.00071 -0.00009 0.00065 -0.00087 -0.00031 154 4XZ -0.00016 -0.00013 -0.00010 0.00037 0.00003 155 4YZ -0.00001 0.00005 -0.00045 0.00045 0.00006 156 20 O 1S 0.00487 0.00015 0.00042 -0.00037 -0.00041 157 2S -0.01002 -0.00020 -0.00070 0.00066 0.00025 158 2PX -0.04162 -0.00393 0.00729 -0.00858 0.00459 159 2PY 0.00280 0.00083 0.00074 0.00008 -0.00242 160 2PZ -0.02837 -0.00361 0.00759 -0.00807 0.00167 161 3S -0.02791 -0.00062 -0.00499 0.00697 0.00506 162 3PX -0.03392 -0.00366 0.00588 -0.00780 0.00547 163 3PY 0.00266 0.00033 0.00159 -0.00074 -0.00191 164 3PZ -0.02417 -0.00369 0.00831 -0.00906 0.00125 165 4XX 0.00237 0.00027 -0.00037 0.00026 -0.00051 166 4YY 0.00023 0.00008 0.00010 -0.00004 -0.00005 167 4ZZ -0.00001 -0.00004 0.00041 -0.00041 -0.00037 168 4XY 0.00189 0.00015 -0.00024 0.00029 -0.00001 169 4XZ 0.00068 0.00001 0.00003 0.00002 -0.00013 170 4YZ 0.00009 0.00000 -0.00006 -0.00011 0.00004 171 21 C 1S -0.00217 -0.00054 0.00085 -0.00145 -0.00079 172 2S 0.00712 0.00146 -0.00316 0.00494 0.00162 173 2PX 0.00980 0.00150 -0.00258 0.00379 0.00213 174 2PY 0.00907 -0.00098 0.00132 -0.00601 -0.00249 175 2PZ -0.00118 -0.00051 0.00143 -0.00241 -0.00040 176 3S 0.00946 0.00214 -0.00368 0.00726 0.00447 177 3PX -0.00267 -0.00085 0.00243 -0.00254 0.00088 178 3PY 0.01008 -0.00014 0.00061 -0.00593 -0.00186 179 3PZ -0.00586 -0.00081 0.00134 -0.00148 -0.00003 180 4XX -0.00244 -0.00030 0.00069 -0.00092 0.00011 181 4YY 0.00159 0.00022 -0.00059 0.00083 -0.00006 182 4ZZ 0.00007 -0.00011 0.00020 -0.00015 -0.00007 183 4XY -0.00069 -0.00013 -0.00007 0.00021 0.00007 184 4XZ -0.00119 -0.00006 0.00001 -0.00004 -0.00004 185 4YZ -0.00057 -0.00009 0.00026 0.00002 0.00008 186 22 H 1S -0.01108 -0.00114 0.00218 -0.00313 0.00017 187 2S -0.02543 -0.00344 0.00717 -0.01062 -0.00033 188 23 H 1S 0.00365 0.00011 0.00011 0.00003 -0.00019 189 2S 0.00549 -0.00052 0.00168 -0.00245 -0.00261 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.02951 0.31661 128 3PX -0.00023 -0.01343 0.08894 129 3PY 0.00087 0.00454 -0.00399 0.08740 130 3PZ 0.17903 0.01442 -0.00470 0.00054 0.08364 131 4XX 0.01103 0.00061 0.00655 -0.00340 0.00441 132 4YY 0.00028 -0.00513 -0.00060 0.00600 0.00025 133 4ZZ -0.01441 -0.00144 -0.00411 -0.00421 -0.00604 134 4XY -0.00100 -0.00145 -0.00648 0.00089 -0.00022 135 4XZ -0.00893 0.00055 0.00512 -0.00077 -0.00403 136 4YZ -0.01458 0.00172 -0.00046 -0.00034 -0.00671 137 17 H 1S -0.24609 0.07881 -0.02310 -0.04111 -0.11026 138 2S -0.22660 -0.00345 -0.02448 -0.03434 -0.09887 139 18 H 1S 0.06953 0.08698 0.11388 -0.04154 0.02494 140 2S 0.06411 0.00977 0.09998 -0.03169 0.02282 141 19 O 1S 0.00111 -0.00155 0.00042 0.00367 -0.00071 142 2S -0.00124 -0.00300 0.00192 -0.00816 0.00097 143 2PX -0.00048 0.01343 0.00447 -0.01166 0.01571 144 2PY -0.00205 -0.03549 0.01304 0.00111 -0.00289 145 2PZ 0.00841 0.03274 -0.00614 -0.00409 0.03341 146 3S -0.01185 0.01108 -0.01173 -0.01352 -0.00007 147 3PX -0.00167 0.01575 -0.00004 -0.00815 0.01213 148 3PY -0.00237 -0.02545 0.00761 0.00040 -0.00169 149 3PZ 0.00828 0.02359 -0.00190 -0.00476 0.02471 150 4XX 0.00081 -0.00072 0.00083 0.00053 0.00058 151 4YY 0.00036 -0.00274 0.00091 0.00032 -0.00001 152 4ZZ 0.00070 -0.00033 0.00005 -0.00009 -0.00031 153 4XY -0.00007 0.00088 0.00015 -0.00069 0.00047 154 4XZ 0.00006 0.00093 -0.00011 0.00013 -0.00010 155 4YZ 0.00042 0.00078 -0.00027 0.00010 0.00133 156 20 O 1S -0.00059 -0.00489 0.00124 -0.00170 -0.00039 157 2S 0.00108 0.01225 -0.00373 0.00436 0.00091 158 2PX 0.00520 0.03590 -0.00294 0.00522 0.00687 159 2PY -0.00214 -0.01185 0.00707 -0.00814 -0.00425 160 2PZ 0.00525 0.03073 0.00085 -0.00402 0.00183 161 3S 0.00339 0.01358 -0.00142 0.00753 0.00147 162 3PX 0.00518 0.02873 -0.00212 0.00357 0.00616 163 3PY -0.00125 -0.00689 0.00480 -0.00664 -0.00280 164 3PZ 0.00448 0.03048 -0.00030 -0.00307 0.00229 165 4XX -0.00048 -0.00159 -0.00004 -0.00025 -0.00035 166 4YY -0.00014 0.00021 -0.00025 0.00046 0.00005 167 4ZZ 0.00005 0.00074 0.00005 -0.00043 0.00006 168 4XY -0.00011 -0.00152 0.00009 -0.00002 -0.00013 169 4XZ 0.00009 -0.00053 0.00008 -0.00030 0.00008 170 4YZ -0.00009 -0.00006 -0.00024 0.00008 0.00010 171 21 C 1S 0.00008 0.00408 -0.00122 -0.00091 0.00031 172 2S -0.00042 -0.01164 0.00217 0.00357 -0.00058 173 2PX 0.00053 -0.01697 0.00153 0.00550 -0.00191 174 2PY -0.00262 0.00749 -0.00584 -0.00294 -0.00001 175 2PZ -0.00197 0.00015 -0.00061 -0.00067 -0.00484 176 3S -0.00090 -0.01288 0.00265 0.00542 -0.00071 177 3PX 0.00502 0.00459 -0.00042 -0.00044 0.00325 178 3PY -0.00317 -0.00563 -0.00172 -0.00378 -0.00148 179 3PZ 0.00104 0.00580 0.00013 -0.00114 0.00192 180 4XX 0.00026 0.00219 0.00009 -0.00032 0.00111 181 4YY -0.00003 -0.00108 -0.00010 0.00016 -0.00035 182 4ZZ -0.00029 -0.00025 0.00010 -0.00011 -0.00077 183 4XY 0.00022 0.00194 -0.00061 0.00048 -0.00010 184 4XZ 0.00048 0.00198 -0.00010 -0.00035 0.00125 185 4YZ -0.00009 -0.00025 0.00042 0.00011 -0.00107 186 22 H 1S 0.00208 0.01395 -0.00034 -0.00268 0.00684 187 2S 0.00672 0.03204 -0.00213 -0.00669 0.01307 188 23 H 1S -0.00255 -0.00593 0.00051 0.00054 -0.00587 189 2S -0.00161 -0.00471 -0.00073 -0.00161 -0.00809 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00038 0.00123 133 4ZZ -0.00066 -0.00029 0.00156 134 4XY -0.00053 0.00020 0.00031 0.00089 135 4XZ 0.00012 -0.00003 -0.00001 -0.00040 0.00065 136 4YZ -0.00036 -0.00016 0.00052 -0.00001 0.00032 137 17 H 1S -0.00783 -0.00511 0.01314 0.00170 0.00470 138 2S -0.00873 -0.00338 0.01364 0.00232 0.00364 139 18 H 1S 0.01313 -0.00578 -0.00705 -0.00990 0.00626 140 2S 0.01314 -0.00444 -0.00742 -0.00889 0.00503 141 19 O 1S 0.00051 -0.00008 -0.00048 -0.00014 0.00004 142 2S -0.00101 0.00029 0.00113 0.00024 0.00001 143 2PX -0.00386 0.00161 0.00363 0.00018 -0.00019 144 2PY 0.00036 0.00047 0.00057 0.00002 0.00045 145 2PZ -0.00241 0.00108 0.00235 -0.00008 -0.00013 146 3S -0.00312 0.00022 0.00269 0.00112 -0.00009 147 3PX -0.00320 0.00123 0.00273 0.00027 -0.00015 148 3PY 0.00004 0.00027 0.00060 0.00008 0.00037 149 3PZ -0.00227 0.00116 0.00196 -0.00018 -0.00011 150 4XX 0.00032 -0.00008 -0.00019 -0.00006 0.00002 151 4YY 0.00003 0.00004 0.00003 -0.00001 0.00002 152 4ZZ -0.00004 0.00002 -0.00001 -0.00001 -0.00003 153 4XY -0.00017 0.00006 0.00016 0.00001 -0.00001 154 4XZ 0.00010 -0.00002 -0.00010 -0.00001 -0.00002 155 4YZ 0.00000 -0.00001 0.00003 -0.00002 0.00000 156 20 O 1S -0.00012 0.00003 0.00011 0.00017 0.00006 157 2S 0.00034 -0.00012 -0.00034 -0.00034 -0.00013 158 2PX -0.00105 0.00047 0.00047 -0.00025 -0.00064 159 2PY -0.00003 0.00019 0.00049 0.00005 0.00020 160 2PZ -0.00118 0.00025 0.00073 0.00016 -0.00038 161 3S 0.00070 -0.00016 -0.00058 -0.00126 -0.00016 162 3PX -0.00108 0.00051 0.00048 -0.00023 -0.00058 163 3PY -0.00013 0.00027 0.00030 0.00013 0.00013 164 3PZ -0.00099 0.00025 0.00052 0.00030 -0.00046 165 4XX 0.00000 -0.00003 0.00005 0.00004 0.00004 166 4YY 0.00003 -0.00003 -0.00003 0.00002 0.00001 167 4ZZ 0.00003 0.00000 -0.00004 0.00003 -0.00002 168 4XY 0.00007 -0.00004 -0.00004 0.00002 0.00002 169 4XZ -0.00001 0.00001 0.00001 0.00001 0.00001 170 4YZ -0.00005 0.00003 0.00001 -0.00001 -0.00001 171 21 C 1S -0.00031 0.00000 0.00011 -0.00001 -0.00012 172 2S 0.00073 -0.00023 -0.00036 0.00000 0.00023 173 2PX 0.00097 -0.00021 -0.00065 0.00000 0.00023 174 2PY -0.00137 0.00013 0.00087 0.00032 -0.00014 175 2PZ -0.00043 0.00010 0.00016 0.00004 -0.00011 176 3S 0.00106 -0.00024 -0.00076 0.00002 0.00033 177 3PX 0.00011 0.00020 -0.00032 0.00003 -0.00014 178 3PY -0.00128 0.00032 0.00110 0.00037 -0.00001 179 3PZ -0.00064 0.00019 0.00051 -0.00001 -0.00010 180 4XX -0.00020 0.00009 0.00017 0.00000 -0.00003 181 4YY 0.00015 -0.00006 -0.00011 -0.00001 0.00003 182 4ZZ -0.00003 0.00001 -0.00001 0.00001 -0.00002 183 4XY 0.00004 -0.00004 -0.00009 -0.00002 -0.00003 184 4XZ -0.00006 0.00001 0.00008 -0.00001 -0.00001 185 4YZ 0.00010 -0.00003 -0.00009 0.00000 -0.00001 186 22 H 1S -0.00083 0.00030 0.00070 0.00000 -0.00015 187 2S -0.00196 0.00080 0.00139 0.00004 -0.00051 188 23 H 1S 0.00010 -0.00005 -0.00019 0.00003 0.00000 189 2S 0.00038 -0.00008 -0.00058 0.00004 -0.00012 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.01047 0.21677 138 2S 0.00946 0.17930 0.17240 139 18 H 1S -0.00220 -0.02461 -0.05553 0.21519 140 2S -0.00252 -0.05111 -0.06291 0.17214 0.15965 141 19 O 1S 0.00009 -0.00258 -0.00236 0.00282 0.00487 142 2S -0.00023 0.00478 0.00441 -0.00546 -0.01002 143 2PX -0.00050 0.01275 0.02354 -0.01672 -0.04161 144 2PY 0.00027 0.00189 0.00792 -0.00082 -0.00279 145 2PZ -0.00117 0.00315 0.02459 -0.00972 -0.02838 146 3S -0.00005 0.01924 0.01852 -0.02004 -0.02790 147 3PX -0.00031 0.01151 0.01922 -0.01460 -0.03392 148 3PY 0.00016 0.00251 0.00760 -0.00185 -0.00265 149 3PZ -0.00101 0.00139 0.01707 -0.00719 -0.02417 150 4XX -0.00002 -0.00134 -0.00120 0.00151 0.00237 151 4YY -0.00002 -0.00040 0.00027 0.00015 0.00023 152 4ZZ -0.00001 -0.00038 -0.00064 0.00007 -0.00001 153 4XY -0.00002 0.00065 0.00086 -0.00072 -0.00189 154 4XZ 0.00002 -0.00033 -0.00069 0.00045 0.00068 155 4YZ -0.00003 -0.00017 0.00077 0.00006 -0.00009 156 20 O 1S 0.00003 0.00093 0.00141 -0.00084 -0.00168 157 2S 0.00002 -0.00183 -0.00309 0.00221 0.00459 158 2PX -0.00013 0.00017 -0.00321 -0.00346 -0.01451 159 2PY -0.00009 0.00170 0.00048 -0.00090 -0.00447 160 2PZ -0.00034 0.00091 -0.00475 -0.00468 -0.02097 161 3S -0.00041 -0.00731 -0.00846 0.00626 0.01140 162 3PX -0.00025 -0.00048 -0.00270 -0.00396 -0.01388 163 3PY -0.00005 0.00153 0.00017 -0.00110 -0.00490 164 3PZ -0.00017 0.00141 -0.00447 -0.00449 -0.01876 165 4XX 0.00003 0.00042 0.00082 -0.00013 0.00012 166 4YY 0.00003 0.00010 0.00013 0.00009 0.00034 167 4ZZ 0.00004 0.00013 -0.00029 0.00004 -0.00022 168 4XY 0.00001 -0.00007 0.00013 0.00016 0.00071 169 4XZ -0.00001 0.00006 0.00020 -0.00004 -0.00016 170 4YZ -0.00001 0.00006 0.00020 -0.00015 0.00001 171 21 C 1S 0.00000 0.00065 0.00001 -0.00085 -0.00217 172 2S 0.00009 -0.00191 0.00066 0.00272 0.00712 173 2PX 0.00020 -0.00270 -0.00041 0.00322 0.00980 174 2PY 0.00001 0.00507 0.00585 -0.00622 -0.00907 175 2PZ 0.00009 0.00138 -0.00251 -0.00156 -0.00118 176 3S 0.00014 -0.00318 -0.00051 0.00386 0.00946 177 3PX 0.00003 -0.00186 -0.00212 -0.00003 -0.00267 178 3PY 0.00000 0.00537 0.00796 -0.00695 -0.01008 179 3PZ -0.00010 0.00104 0.00150 -0.00187 -0.00586 180 4XX -0.00004 0.00052 0.00096 -0.00081 -0.00244 181 4YY 0.00001 -0.00043 -0.00048 0.00063 0.00159 182 4ZZ 0.00002 0.00012 -0.00048 -0.00004 0.00007 183 4XY 0.00001 -0.00038 -0.00090 0.00036 0.00069 184 4XZ -0.00004 0.00003 0.00060 -0.00022 -0.00119 185 4YZ 0.00003 -0.00021 -0.00118 0.00038 0.00057 186 22 H 1S -0.00026 0.00165 0.00413 -0.00321 -0.01108 187 2S -0.00047 0.00327 0.00566 -0.00781 -0.02543 188 23 H 1S 0.00018 0.00038 -0.00304 0.00041 0.00365 189 2S 0.00031 0.00003 -0.00685 0.00113 0.00549 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.17780 0.50274 143 2PX 0.00636 -0.01602 0.61891 144 2PY 0.03934 -0.07420 0.05184 0.66750 145 2PZ -0.01473 0.02195 0.12921 -0.00022 0.74389 146 3S -0.24634 0.59439 -0.01668 -0.21224 0.11211 147 3PX 0.00455 -0.01074 0.37209 0.06148 0.14986 148 3PY 0.02576 -0.04951 0.05984 0.42595 -0.00052 149 3PZ -0.01067 0.01634 0.13509 -0.00840 0.49385 150 4XX -0.01619 -0.00080 0.00624 -0.00495 0.00255 151 4YY -0.01262 -0.00841 0.00035 0.04102 0.00096 152 4ZZ -0.01277 -0.00781 -0.00492 -0.00627 -0.01860 153 4XY 0.00166 -0.00377 0.02715 0.00461 0.00501 154 4XZ 0.00340 -0.00727 -0.00843 -0.00122 0.00375 155 4YZ -0.00109 0.00217 0.00342 -0.00832 0.02954 156 20 O 1S 0.00077 -0.00160 0.00910 0.01112 -0.00309 157 2S -0.00160 0.00452 -0.01812 -0.02882 0.00329 158 2PX 0.00910 -0.01812 0.00972 -0.00655 0.01635 159 2PY -0.01112 0.02882 0.00655 0.13503 0.00429 160 2PZ -0.00309 0.00329 0.01635 -0.00427 -0.01312 161 3S -0.01102 0.02308 -0.07519 -0.06164 0.01886 162 3PX 0.01177 -0.02562 0.02099 -0.00494 0.01556 163 3PY -0.00498 0.01321 0.01229 0.10394 0.00627 164 3PZ -0.00396 0.00692 0.01000 -0.00410 -0.01051 165 4XX 0.00000 0.00009 0.00255 -0.00359 -0.00261 166 4YY 0.00031 -0.00108 -0.00115 0.00255 -0.00063 167 4ZZ -0.00004 0.00051 0.00203 -0.00079 -0.00135 168 4XY -0.00099 0.00234 -0.00158 0.00245 -0.00155 169 4XZ -0.00039 0.00093 0.00036 0.00260 0.00268 170 4YZ 0.00056 -0.00137 -0.00055 -0.00314 0.00084 171 21 C 1S 0.00368 -0.00672 0.03470 -0.05992 -0.01055 172 2S -0.00203 0.00297 -0.07272 0.13211 0.01807 173 2PX -0.02027 0.04949 -0.09690 0.18919 0.03499 174 2PY 0.02801 -0.06706 0.17473 -0.22060 -0.06336 175 2PZ 0.00807 -0.01880 0.03593 -0.06960 -0.01036 176 3S 0.02965 -0.07504 -0.04357 0.09851 0.00492 177 3PX 0.00241 -0.00617 -0.01035 0.06250 0.04481 178 3PY 0.00259 -0.00242 0.07794 -0.01594 -0.01979 179 3PZ -0.00277 0.00520 0.04615 -0.02573 0.04519 180 4XX 0.00099 -0.00186 0.02081 0.00949 0.01054 181 4YY -0.00619 0.01488 -0.02163 -0.00440 0.00454 182 4ZZ 0.00363 -0.00782 0.00451 -0.00733 -0.01649 183 4XY 0.00596 -0.01406 0.00417 -0.02791 -0.01232 184 4XZ 0.00064 -0.00192 0.00781 -0.00848 0.01795 185 4YZ -0.00161 0.00409 -0.01289 0.00887 -0.02082 186 22 H 1S 0.00801 -0.02061 0.06403 -0.01288 0.05216 187 2S 0.00100 -0.00591 0.12383 -0.03428 0.13126 188 23 H 1S 0.01123 -0.02518 -0.00184 -0.01429 -0.06396 189 2S 0.00725 -0.01491 -0.02327 -0.03432 -0.11725 146 147 148 149 150 146 3S 0.76068 147 3PX -0.01069 0.23555 148 3PY -0.13519 0.05352 0.27450 149 3PZ 0.07653 0.12926 -0.00434 0.33563 150 4XX -0.00067 0.00334 -0.00251 0.00185 0.00074 151 4YY -0.01783 0.00225 0.02579 -0.00021 -0.00028 152 4ZZ -0.01080 -0.00471 -0.00415 -0.01188 0.00002 153 4XY -0.00352 0.01606 0.00408 0.00536 0.00009 154 4XZ -0.00700 -0.00438 -0.00132 0.00179 -0.00011 155 4YZ 0.00677 0.00422 -0.00517 0.01899 0.00027 156 20 O 1S -0.01102 0.01177 0.00498 -0.00396 0.00000 157 2S 0.02308 -0.02562 -0.01321 0.00692 0.00009 158 2PX -0.07519 0.02100 -0.01229 0.00999 0.00255 159 2PY 0.06163 0.00494 0.10394 0.00411 0.00359 160 2PZ 0.01888 0.01556 -0.00626 -0.01051 -0.00261 161 3S 0.06982 -0.06314 -0.03227 0.01404 0.00030 162 3PX -0.06313 0.02450 -0.00922 0.01260 0.00108 163 3PY 0.03227 0.00922 0.07743 0.00649 0.00177 164 3PZ 0.01405 0.01261 -0.00648 -0.00573 -0.00182 165 4XX 0.00030 0.00108 -0.00177 -0.00182 0.00036 166 4YY -0.00505 -0.00019 0.00042 -0.00090 -0.00033 167 4ZZ 0.00033 0.00127 -0.00037 -0.00048 0.00001 168 4XY 0.00364 -0.00128 0.00200 -0.00105 0.00004 169 4XZ 0.00163 0.00074 0.00161 0.00200 -0.00003 170 4YZ -0.00165 -0.00027 -0.00232 0.00130 -0.00004 171 21 C 1S 0.01957 0.01125 -0.03577 -0.00085 -0.00075 172 2S -0.05251 -0.02666 0.07755 -0.00023 0.00110 173 2PX 0.03486 -0.05640 0.11135 0.00520 -0.00914 174 2PY -0.03409 0.07988 -0.13354 -0.02261 0.00066 175 2PZ -0.01698 0.00577 -0.03803 -0.02126 -0.00076 176 3S -0.13434 -0.01208 0.05908 -0.00683 0.00254 177 3PX -0.01247 -0.00013 0.03572 0.02735 -0.00327 178 3PY 0.00765 0.04105 -0.00585 -0.00584 -0.00023 179 3PZ 0.01191 0.02741 -0.01360 0.02750 0.00008 180 4XX -0.00485 0.01458 0.00613 0.00906 0.00018 181 4YY 0.02277 -0.01356 -0.00340 0.00146 -0.00055 182 4ZZ -0.01118 0.00075 -0.00409 -0.01070 0.00024 183 4XY -0.01301 -0.00047 -0.01782 -0.00717 0.00004 184 4XZ 0.00159 0.00694 -0.00506 0.01304 0.00057 185 4YZ 0.00066 -0.00860 0.00511 -0.01492 -0.00022 186 22 H 1S -0.03251 0.05656 -0.00786 0.04855 0.00535 187 2S 0.00355 0.09829 -0.02123 0.10794 0.00405 188 23 H 1S -0.05214 -0.01062 -0.00657 -0.05253 0.00088 189 2S -0.03216 -0.03138 -0.02008 -0.08473 -0.00049 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00029 0.00115 153 4XY 0.00013 -0.00025 0.00154 154 4XZ 0.00005 -0.00011 -0.00035 0.00055 155 4YZ -0.00043 -0.00061 -0.00006 0.00011 0.00156 156 20 O 1S 0.00031 -0.00004 0.00099 -0.00039 -0.00056 157 2S -0.00108 0.00051 -0.00234 0.00093 0.00137 158 2PX -0.00115 0.00203 0.00158 0.00036 0.00055 159 2PY -0.00255 0.00079 0.00245 -0.00261 -0.00314 160 2PZ -0.00063 -0.00135 0.00155 0.00268 -0.00084 161 3S -0.00505 0.00033 -0.00364 0.00163 0.00165 162 3PX -0.00019 0.00127 0.00128 0.00074 0.00027 163 3PY -0.00042 0.00037 0.00200 -0.00161 -0.00232 164 3PZ -0.00090 -0.00048 0.00105 0.00200 -0.00130 165 4XX -0.00033 0.00001 -0.00004 -0.00003 0.00004 166 4YY 0.00088 -0.00023 -0.00016 0.00012 0.00005 167 4ZZ -0.00023 0.00030 0.00004 -0.00017 -0.00001 168 4XY 0.00016 -0.00004 -0.00043 -0.00001 0.00006 169 4XZ 0.00012 -0.00017 0.00001 0.00010 -0.00001 170 4YZ -0.00005 0.00001 0.00006 0.00001 -0.00017 171 21 C 1S -0.00707 0.00146 0.00478 0.00072 -0.00109 172 2S 0.01324 -0.00268 -0.00902 -0.00063 0.00218 173 2PX 0.01503 -0.00327 -0.00118 0.00111 0.00149 174 2PY -0.01035 0.00276 0.00633 -0.00043 0.00046 175 2PZ -0.00494 0.00639 0.00327 -0.00699 0.00679 176 3S 0.00995 -0.00061 -0.00667 0.00039 0.00166 177 3PX 0.00460 -0.00084 0.00074 0.00116 0.00140 178 3PY -0.00088 0.00006 0.00320 -0.00090 -0.00067 179 3PZ -0.00198 0.00090 0.00251 -0.00266 0.00418 180 4XX 0.00064 -0.00056 0.00093 0.00004 -0.00001 181 4YY -0.00033 -0.00034 -0.00083 0.00034 0.00022 182 4ZZ -0.00056 0.00092 0.00020 -0.00049 -0.00038 183 4XY -0.00123 0.00065 0.00007 0.00026 -0.00008 184 4XZ -0.00071 -0.00050 0.00009 0.00035 0.00059 185 4YZ 0.00036 0.00039 -0.00046 0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 -0.00115 0.00171 -0.00049 187 2S -0.00325 -0.00390 0.00318 0.00188 0.00198 188 23 H 1S 0.00015 0.00490 -0.00129 -0.00491 0.00201 189 2S -0.00212 0.00625 -0.00065 -0.00411 -0.00132 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.17780 0.50274 158 2PX 0.00636 -0.01602 0.61891 159 2PY -0.03934 0.07420 -0.05185 0.66749 160 2PZ -0.01474 0.02196 0.12921 0.00021 0.74390 161 3S -0.24635 0.59441 -0.01668 0.21222 0.11215 162 3PX 0.00455 -0.01074 0.37209 -0.06150 0.14986 163 3PY -0.02576 0.04951 -0.05986 0.42594 0.00051 164 3PZ -0.01067 0.01634 0.13508 0.00839 0.49386 165 4XX -0.01619 -0.00080 0.00624 0.00495 0.00255 166 4YY -0.01262 -0.00841 0.00035 -0.04101 0.00096 167 4ZZ -0.01277 -0.00781 -0.00492 0.00627 -0.01861 168 4XY -0.00166 0.00377 -0.02715 0.00461 -0.00501 169 4XZ 0.00340 -0.00727 -0.00843 0.00122 0.00375 170 4YZ 0.00109 -0.00217 -0.00342 -0.00832 -0.02954 171 21 C 1S 0.00368 -0.00672 0.03470 0.05992 -0.01054 172 2S -0.00203 0.00297 -0.07272 -0.13211 0.01805 173 2PX -0.02027 0.04948 -0.09689 -0.18919 0.03497 174 2PY -0.02801 0.06706 -0.17474 -0.22063 0.06333 175 2PZ 0.00806 -0.01879 0.03591 0.06958 -0.01035 176 3S 0.02965 -0.07504 -0.04358 -0.09851 0.00490 177 3PX 0.00241 -0.00617 -0.01035 -0.06251 0.04481 178 3PY -0.00259 0.00242 -0.07795 -0.01595 0.01978 179 3PZ -0.00277 0.00520 0.04615 0.02573 0.04520 180 4XX 0.00099 -0.00186 0.02081 -0.00949 0.01054 181 4YY -0.00619 0.01488 -0.02163 0.00439 0.00453 182 4ZZ 0.00363 -0.00782 0.00451 0.00733 -0.01649 183 4XY -0.00596 0.01406 -0.00417 -0.02791 0.01232 184 4XZ 0.00064 -0.00192 0.00781 0.00847 0.01795 185 4YZ 0.00161 -0.00408 0.01288 0.00886 0.02082 186 22 H 1S 0.00801 -0.02061 0.06403 0.01287 0.05216 187 2S 0.00100 -0.00590 0.12383 0.03427 0.13127 188 23 H 1S 0.01123 -0.02518 -0.00184 0.01430 -0.06396 189 2S 0.00725 -0.01491 -0.02327 0.03434 -0.11724 161 162 163 164 165 161 3S 0.76071 162 3PX -0.01068 0.23555 163 3PY 0.13517 -0.05354 0.27450 164 3PZ 0.07655 0.12926 0.00433 0.33564 165 4XX -0.00067 0.00334 0.00251 0.00185 0.00074 166 4YY -0.01783 0.00225 -0.02579 -0.00021 -0.00028 167 4ZZ -0.01080 -0.00471 0.00415 -0.01188 0.00002 168 4XY 0.00352 -0.01606 0.00408 -0.00536 -0.00009 169 4XZ -0.00700 -0.00438 0.00133 0.00179 -0.00011 170 4YZ -0.00677 -0.00422 -0.00517 -0.01899 -0.00027 171 21 C 1S 0.01957 0.01125 0.03577 -0.00084 -0.00075 172 2S -0.05251 -0.02666 -0.07755 -0.00024 0.00110 173 2PX 0.03486 -0.05640 -0.11135 0.00518 -0.00914 174 2PY 0.03408 -0.07988 -0.13355 0.02259 -0.00066 175 2PZ -0.01698 0.00576 0.03802 -0.02125 -0.00076 176 3S -0.13434 -0.01209 -0.05908 -0.00685 0.00253 177 3PX -0.01247 -0.00013 -0.03573 0.02734 -0.00327 178 3PY -0.00765 -0.04105 -0.00586 0.00584 0.00023 179 3PZ 0.01191 0.02741 0.01360 0.02750 0.00008 180 4XX -0.00485 0.01458 -0.00613 0.00906 0.00018 181 4YY 0.02277 -0.01357 0.00339 0.00146 -0.00055 182 4ZZ -0.01118 0.00075 0.00409 -0.01069 0.00024 183 4XY 0.01300 0.00047 -0.01783 0.00717 -0.00004 184 4XZ 0.00159 0.00694 0.00506 0.01304 0.00057 185 4YZ -0.00066 0.00860 0.00510 0.01492 0.00022 186 22 H 1S -0.03251 0.05656 0.00786 0.04856 0.00535 187 2S 0.00355 0.09829 0.02122 0.10795 0.00405 188 23 H 1S -0.05214 -0.01061 0.00658 -0.05253 0.00088 189 2S -0.03216 -0.03137 0.02009 -0.08473 -0.00049 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00029 0.00115 168 4XY -0.00013 0.00025 0.00154 169 4XZ 0.00005 -0.00011 0.00035 0.00055 170 4YZ 0.00043 0.00061 -0.00006 -0.00011 0.00156 171 21 C 1S -0.00707 0.00146 -0.00478 0.00071 0.00109 172 2S 0.01324 -0.00268 0.00902 -0.00063 -0.00217 173 2PX 0.01503 -0.00327 0.00118 0.00111 -0.00148 174 2PY 0.01036 -0.00276 0.00633 0.00043 0.00046 175 2PZ -0.00494 0.00639 -0.00327 -0.00699 -0.00679 176 3S 0.00995 -0.00061 0.00667 0.00039 -0.00166 177 3PX 0.00460 -0.00084 -0.00074 0.00116 -0.00140 178 3PY 0.00088 -0.00006 0.00320 0.00090 -0.00067 179 3PZ -0.00198 0.00090 -0.00251 -0.00266 -0.00418 180 4XX 0.00064 -0.00056 -0.00093 0.00004 0.00001 181 4YY -0.00033 -0.00034 0.00083 0.00034 -0.00022 182 4ZZ -0.00056 0.00092 -0.00020 -0.00049 0.00038 183 4XY 0.00123 -0.00065 0.00007 -0.00026 -0.00008 184 4XZ -0.00071 -0.00050 -0.00009 0.00035 -0.00059 185 4YZ -0.00036 -0.00039 -0.00046 -0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 0.00115 0.00171 0.00049 187 2S -0.00324 -0.00390 -0.00318 0.00188 -0.00198 188 23 H 1S 0.00015 0.00490 0.00129 -0.00491 -0.00201 189 2S -0.00212 0.00625 0.00065 -0.00411 0.00132 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.06565 0.34507 173 2PX 0.01935 -0.03141 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ -0.00691 0.01463 0.02502 -0.00001 0.46073 176 3S -0.14934 0.26010 -0.06913 0.00000 0.01019 177 3PX 0.01725 -0.03492 0.12989 0.00000 -0.00346 178 3PY 0.00000 0.00000 0.00000 0.07133 -0.00001 179 3PZ -0.00162 0.00464 0.00309 -0.00001 0.16104 180 4XX -0.01697 -0.00181 -0.00429 0.00000 -0.01504 181 4YY -0.01319 -0.01006 0.02121 0.00000 -0.00791 182 4ZZ -0.01826 0.00097 -0.01466 0.00000 0.02223 183 4XY 0.00000 0.00000 0.00000 0.02764 0.00000 184 4XZ -0.00017 -0.00018 -0.01750 0.00000 -0.01530 185 4YZ 0.00000 0.00000 0.00000 -0.01018 0.00000 186 22 H 1S -0.05869 0.11885 -0.21461 0.00001 -0.17361 187 2S -0.00827 0.02348 -0.17716 0.00001 -0.16452 188 23 H 1S -0.06049 0.12724 -0.05001 -0.00002 0.27568 189 2S -0.01310 0.03867 -0.02101 -0.00001 0.22749 176 177 178 179 180 176 3S 0.23163 177 3PX -0.03445 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ -0.00046 0.00131 0.00000 0.06559 180 4XX -0.00001 0.00078 0.00000 -0.00236 0.00243 181 4YY -0.01252 0.00632 0.00000 -0.00359 -0.00114 182 4ZZ 0.00474 -0.00612 0.00000 0.00601 -0.00063 183 4XY 0.00000 0.00000 0.00411 0.00000 0.00000 184 4XZ 0.00242 -0.00337 0.00000 -0.00255 0.00114 185 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 186 22 H 1S 0.11412 -0.06666 0.00000 -0.04682 0.01188 187 2S 0.03154 -0.03657 0.00000 -0.02965 0.01581 188 23 H 1S 0.10521 -0.03675 -0.00001 0.08871 -0.01009 189 2S 0.03139 -0.02457 -0.00001 0.06330 -0.01136 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00161 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ -0.00048 -0.00084 0.00000 0.00234 185 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00183 186 22 H 1S -0.01320 -0.00197 0.00000 0.01732 0.00000 187 2S -0.01024 -0.00598 0.00000 0.01984 0.00000 188 23 H 1S -0.01175 0.01845 0.00000 -0.00998 0.00000 189 2S -0.00629 0.01677 0.00000 -0.01245 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.19017 0.21157 188 23 H 1S -0.04284 -0.08779 0.22384 189 2S -0.07925 -0.11042 0.16995 0.15546 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35515 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 17 2S -0.00055 0.01175 0.00109 0.00958 0.03309 18 2PX -0.00010 0.00159 0.01558 0.00035 0.00939 19 2PY -0.00069 0.00979 -0.00035 -0.00036 0.02653 20 2PZ -0.00217 0.03226 0.01190 0.02709 0.03732 21 3S -0.00073 0.01369 0.00012 0.00626 0.03439 22 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 23 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 24 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 25 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 26 4YY 0.00002 -0.00046 -0.00001 -0.00025 -0.00035 27 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 28 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 29 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 30 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 47 2S -0.00046 0.00935 0.00000 0.03966 0.00000 48 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 49 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 51 3S -0.00031 0.01099 0.00000 0.03106 0.00000 52 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 53 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 55 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 56 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 58 4XY 0.00000 0.00000 0.00204 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 0.00201 61 5 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 62 2S -0.00121 0.01248 0.01123 0.01528 0.03818 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00815 -0.00201 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 67 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 70 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 71 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 72 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 73 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 87 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 88 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 89 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 90 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00002 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00052 0.00003 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 107 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 109 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 110 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 111 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 124 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 127 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 128 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 129 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 130 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00018 0.00002 0.00021 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 147 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 148 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 149 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 6 7 8 9 10 6 3S 0.23665 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05818 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 17 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 18 2PX 0.00073 0.02581 -0.00025 0.00447 0.00004 19 2PY 0.01080 -0.00098 0.00131 0.00875 -0.00019 20 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 21 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 22 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 23 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 24 3PZ 0.00209 0.00505 0.01101 0.00065 -0.00018 25 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 26 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 27 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 28 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 29 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 30 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00495 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 48 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 49 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 50 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 51 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 52 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 53 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 54 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 55 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 56 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 57 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 58 4XY 0.00000 0.00130 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 0.00046 0.00000 61 5 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 62 2S 0.03625 0.00864 0.00743 0.01857 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 65 7 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 66 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 67 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 68 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 69 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 70 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 71 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 72 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 73 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 74 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 75 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 76 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 81 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 84 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 85 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 86 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 87 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 88 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 89 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 90 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 91 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 92 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 98 2S 0.00014 0.00029 0.00024 0.00042 0.00000 99 11 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 100 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 103 13 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 104 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 105 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 106 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 107 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 108 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 109 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 110 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 111 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 112 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 113 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 114 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 116 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 118 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 119 2S 0.00032 0.00000 0.00031 0.00023 0.00000 120 15 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 121 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 122 16 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 123 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 124 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 125 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 126 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 127 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 128 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 129 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 130 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 131 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 132 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 133 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 138 2S 0.00085 0.00129 0.00040 0.00019 0.00000 139 18 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 140 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 143 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 144 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 145 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 146 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 147 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 148 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 149 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 150 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 161 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 162 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 163 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 164 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 165 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 17 2S -0.00045 0.00170 0.00010 0.00017 0.00145 18 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 19 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 20 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 21 3S -0.00065 0.00204 0.00005 0.00000 0.00074 22 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 23 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 24 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 25 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 27 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 29 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 30 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 49 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 53 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 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 -0.00025 61 5 H 1S -0.00080 0.00181 0.00071 0.00150 0.00268 62 2S -0.00129 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 70 3S -0.00002 0.00006 0.00000 0.00002 0.00000 71 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 0.00000 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 109 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 110 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 111 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 127 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 128 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 130 3PZ -0.00013 0.00024 0.00000 0.00016 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.01338 0.32601 18 2PX 0.00000 0.00000 0.34895 19 2PY 0.00000 0.00000 0.00000 0.41139 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 21 3S -0.03626 0.23449 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 25 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 26 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 37 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 38 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 48 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 49 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 50 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 51 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 52 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 53 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 54 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 67 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 68 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 69 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 70 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 71 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 72 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 73 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 74 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 81 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 88 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 89 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 90 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00001 0.00005 0.00004 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00197 0.03104 0.00168 0.09663 0.00025 102 2S -0.00122 0.01265 0.00087 0.06397 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 105 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 106 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 107 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 108 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 109 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 110 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 111 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00000 0.00015 0.00016 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00021 0.00010 0.00001 122 16 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 123 2S -0.00020 0.00515 0.00949 0.00422 0.01170 124 2PX -0.00064 0.01324 0.00745 0.00782 0.02214 125 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 126 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 127 3S 0.00028 0.00640 0.00840 0.01039 0.01788 128 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 129 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 130 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 131 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 132 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 133 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 134 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 135 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 136 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 137 17 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 138 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 139 18 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 140 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 147 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 148 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 149 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29353 22 3PX 0.00000 0.13459 23 3PY 0.00000 0.00000 0.05434 24 3PZ 0.00000 0.00000 0.00000 0.08688 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 26 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 32 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 33 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 34 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 37 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 38 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00001 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 -0.00004 0.00000 46 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 47 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 48 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 49 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 50 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 51 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 52 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 53 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 54 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 55 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 57 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 58 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 66 2S -0.00009 0.00035 0.00032 0.00091 0.00002 67 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 68 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 69 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 70 3S 0.00281 0.00466 0.00185 0.00257 0.00019 71 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 72 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 73 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 74 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 75 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 76 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 77 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 78 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 79 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 80 8 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 81 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 84 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 85 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 86 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 87 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 88 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 89 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 90 3PZ -0.00047 -0.00121 0.00043 -0.00008 0.00003 91 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 99 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 101 12 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 102 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 103 13 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 104 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 105 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 106 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 107 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 108 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 109 3PX 0.00110 0.00056 0.00211 -0.00136 0.00000 110 3PY -0.00452 -0.00001 -0.00398 -0.00237 -0.00013 111 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 112 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 113 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 114 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 116 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 117 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 118 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 119 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 120 15 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 121 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 122 16 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 123 2S 0.00398 0.00415 0.00297 0.00604 0.00042 124 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 125 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 126 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 127 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 128 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 129 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 130 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 131 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 132 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 133 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 134 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 135 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 136 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 137 17 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 138 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 139 18 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 140 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 141 19 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 143 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 144 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 145 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 146 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 147 3PX -0.00356 -0.00697 -0.00044 -0.00072 0.00005 148 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 149 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 150 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 151 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 152 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 162 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 163 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 164 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 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 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00028 0.00134 28 4XY 0.00000 0.00000 0.00038 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 52 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 53 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00003 0.00000 67 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 70 3S -0.00014 0.00001 0.00002 0.00013 0.00000 71 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 72 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 73 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S -0.00001 0.00011 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00000 0.00001 0.00001 88 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 89 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 90 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00000 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 0.00749 -0.00121 0.00018 0.00001 0.00002 102 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 109 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 110 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 111 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 123 2S -0.00028 0.00022 0.00037 0.00108 0.00043 124 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 125 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 126 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 127 3S -0.00156 0.00064 0.00018 0.00073 0.00027 128 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 129 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 130 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 131 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 132 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 133 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 138 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 139 18 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 140 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.01338 0.32600 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23450 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 47 2S -0.00060 0.01175 0.00158 0.00980 0.03226 48 2PX -0.00008 0.00109 0.01558 -0.00035 0.01189 49 2PY -0.00064 0.00958 0.00035 -0.00036 0.02710 50 2PZ -0.00230 0.03309 0.00938 0.02654 0.03731 51 3S 0.00057 0.00549 0.00072 0.01080 0.01332 52 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 53 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 54 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 55 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 56 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 57 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 58 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 59 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 60 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 71 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 72 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 73 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00005 0.00004 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 84 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 85 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 86 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 87 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 88 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 89 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 90 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 91 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 98 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 99 11 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 100 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 104 2S -0.00020 0.00515 0.00949 0.00422 0.01170 105 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 106 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 107 2PZ -0.00062 0.01221 0.01972 0.00705 0.00977 108 3S 0.00028 0.00640 0.00841 0.01038 0.01788 109 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 110 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 111 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 112 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 113 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 114 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 115 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 116 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 117 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 118 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 119 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 120 15 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 121 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 124 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 125 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 126 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 127 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 128 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 129 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 130 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00000 0.00015 0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00021 0.00010 0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 162 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 163 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 164 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29356 37 3PX 0.00000 0.13458 38 3PY 0.00000 0.00000 0.05436 39 3PZ 0.00000 0.00000 0.00000 0.08688 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 47 2S 0.01369 -0.00012 0.00769 0.01812 -0.00053 48 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 49 2PY 0.00627 -0.00001 -0.00083 0.01220 -0.00020 50 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 51 3S -0.01157 0.00067 0.00480 0.00210 -0.00040 52 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 53 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 54 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 55 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 56 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 57 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 58 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 60 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 63 6 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 67 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 68 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 69 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 70 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 71 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 72 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 73 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 74 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 82 9 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 83 2S -0.00009 0.00035 0.00032 0.00091 0.00002 84 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 85 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 86 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 87 3S 0.00281 0.00466 0.00185 0.00257 0.00019 88 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 89 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 90 3PZ 0.00367 0.01035 0.00121 -0.00078 0.00022 91 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 92 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 93 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 94 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 95 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 96 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 97 10 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 98 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 99 11 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 100 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 101 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 103 13 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 104 2S 0.00399 0.00415 0.00297 0.00604 0.00042 105 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 106 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 107 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 108 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 109 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 110 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 111 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 112 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 113 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 114 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 115 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 116 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 117 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 118 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 119 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 120 15 H 1S -0.00075 -0.00496 0.00025 -0.00047 0.00013 121 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 122 16 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 123 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 124 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 125 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 126 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 127 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 128 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 129 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 130 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 131 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 132 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 133 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 135 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 137 17 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 138 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 139 18 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 140 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 147 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 148 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 149 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 158 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 159 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 160 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 161 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 162 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 163 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 164 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 165 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 166 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 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 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 47 2S -0.00045 0.00189 0.00009 0.00017 0.00141 48 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 49 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 50 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 51 3S -0.00145 0.00253 0.00003 0.00004 0.00037 52 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 53 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 54 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 57 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 58 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 60 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 0.00000 0.00001 0.00001 71 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 72 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 73 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 0.00000 84 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 87 3S -0.00014 0.00001 0.00002 0.00013 0.00000 88 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 89 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 90 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00001 0.00011 0.00000 0.00006 0.00000 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 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 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 104 2S -0.00028 0.00022 0.00037 0.00108 0.00043 105 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 106 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 107 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 108 3S -0.00156 0.00064 0.00018 0.00073 0.00027 109 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 110 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 111 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 112 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 113 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 114 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 117 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 119 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 120 15 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 121 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 128 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 129 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 130 3PZ 0.00002 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.01370 0.32755 48 2PX 0.00000 0.00000 0.35515 49 2PY 0.00000 0.00000 0.00000 0.41443 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 51 3S -0.02917 0.19680 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 55 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 63 6 H 1S -0.00201 0.03151 0.01630 0.02419 0.05812 64 2S -0.00121 0.01248 0.01123 0.01527 0.03819 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 71 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 72 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 73 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 87 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 88 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 89 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 90 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 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 0.00003 -0.00008 0.00000 0.00002 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 100 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 105 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 108 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 109 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 110 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 111 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 112 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00014 0.00018 0.00002 0.00021 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 126 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 127 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 128 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 129 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 130 3PZ 0.00001 -0.00023 0.00000 -0.00044 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 162 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 163 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 51 52 53 54 55 51 3S 0.23666 52 3PX 0.00000 0.14683 53 3PY 0.00000 0.00000 0.05806 54 3PZ 0.00000 0.00000 0.00000 0.05819 55 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 63 6 H 1S 0.04222 0.00788 0.00986 0.02404 -0.00036 64 2S 0.03625 0.00865 0.00742 0.01857 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 67 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 68 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 69 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 70 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 71 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 72 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 73 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 74 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 81 2S 0.00014 0.00029 0.00024 0.00042 0.00000 82 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 83 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 84 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 85 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 86 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 87 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 88 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 89 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 90 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 91 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 92 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 93 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 98 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 99 11 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 100 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 104 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 105 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 106 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 107 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 108 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 109 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 110 3PY 0.00007 0.00010 0.00106 0.00000 0.00000 111 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 112 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 113 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 114 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 119 2S 0.00085 0.00129 0.00040 0.00019 0.00000 120 15 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 121 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 122 16 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 123 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 124 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 125 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 126 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 127 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 128 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 129 3PY -0.00122 0.00171 -0.00003 -0.00232 0.00000 130 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 131 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 132 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 133 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 135 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 138 2S 0.00032 0.00000 0.00031 0.00023 0.00000 139 18 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 140 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00000 0.00001 0.00000 143 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 145 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 146 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 147 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 148 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 149 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 150 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 158 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 159 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 160 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 161 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 162 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 163 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 164 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 165 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00018 0.00110 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00009 0.00000 0.00029 63 6 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00026 0.00061 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 0.00001 71 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 87 3S -0.00002 0.00006 0.00000 0.00002 0.00000 88 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 100 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 108 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 109 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 111 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 128 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 129 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11525 0.16429 63 6 H 1S -0.00001 -0.00090 0.21724 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05261 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 70 3S -0.00001 -0.00029 0.00000 0.00012 -0.03169 71 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00017 0.00000 73 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00228 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00156 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00066 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00298 86 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 87 3S 0.00000 0.00012 -0.00001 -0.00029 0.00022 88 3PX 0.00000 -0.00010 0.00003 0.00045 0.00000 89 3PY 0.00000 0.00017 0.00001 0.00014 -0.00027 90 3PZ 0.00001 0.00006 -0.00004 -0.00034 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00028 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00001 0.00000 -0.00010 0.00025 99 11 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.00000 100 2S 0.00000 -0.00014 -0.00108 -0.00576 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 108 3S 0.00000 0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00003 0.00010 0.00127 0.00000 110 3PY 0.00000 -0.00001 0.00002 0.00016 0.00000 111 3PZ 0.00000 -0.00009 0.00012 0.00196 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 0.00001 0.00002 128 3PX 0.00010 0.00127 0.00000 -0.00003 0.00005 129 3PY 0.00002 0.00016 0.00000 -0.00001 0.00000 130 3PZ 0.00012 0.00196 0.00000 -0.00009 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 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 145 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00013 146 3S 0.00000 0.00019 0.00000 -0.00001 0.00037 147 3PX -0.00001 0.00014 0.00000 0.00000 -0.00205 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00079 149 3PZ -0.00002 0.00013 0.00000 -0.00001 -0.00126 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 151 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00014 0.00003 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 164 3PZ 0.00000 -0.00001 -0.00002 0.00013 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 -0.00001 0.00010 177 3PX 0.00001 0.00008 0.00001 0.00008 0.00029 178 3PY 0.00000 0.00005 0.00000 0.00005 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00009 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00008 0.00001 0.00008 -0.00001 66 67 68 69 70 66 2S 0.33257 67 2PX 0.00000 0.35371 68 2PY 0.00000 0.00000 0.42805 69 2PZ 0.00000 0.00000 0.00000 0.37250 70 3S 0.22153 0.00000 0.00000 0.00000 0.29971 71 3PX 0.00000 0.10357 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06761 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 74 4XX -0.00823 0.00000 0.00000 0.00000 -0.00569 75 4YY -0.00089 0.00000 0.00000 0.00000 -0.00013 76 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00315 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03690 0.00793 0.03846 0.05133 0.05109 81 2S 0.01879 0.00288 0.02289 0.03191 0.03020 82 9 C 1S -0.00066 0.00000 -0.00298 0.00000 0.00022 83 2S 0.01406 0.00000 0.04390 0.00000 0.00850 84 2PX 0.00000 0.01689 0.00000 0.00000 0.00000 85 2PY 0.04391 0.00000 0.10306 0.00000 0.03420 86 2PZ 0.00000 0.00000 0.00000 0.01345 0.00000 87 3S 0.00850 0.00000 0.03419 0.00000 -0.02067 88 3PX 0.00000 0.02495 0.00000 0.00000 0.00000 89 3PY 0.01059 0.00000 0.01765 0.00000 -0.00416 90 3PZ 0.00000 0.00000 0.00000 0.02001 0.00000 91 4XX -0.00058 0.00000 -0.00161 0.00000 -0.00086 92 4YY 0.00372 0.00000 0.00305 0.00000 0.00373 93 4ZZ -0.00072 0.00000 -0.00139 0.00000 -0.00221 94 4XY 0.00000 0.00216 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00021 -0.00002 -0.00048 0.00001 -0.00438 98 2S -0.00404 -0.00034 -0.00663 -0.00022 -0.01600 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00000 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00045 102 2S -0.00014 -0.00057 -0.00047 -0.00021 -0.00291 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 105 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 3S -0.00005 -0.00069 0.00006 -0.00003 -0.00107 109 3PX 0.00000 -0.00016 -0.00001 0.00000 -0.00024 110 3PY 0.00001 0.00000 -0.00002 0.00001 -0.00032 111 3PZ 0.00001 0.00003 0.00000 -0.00005 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 119 2S 0.00002 0.00008 -0.00003 -0.00002 0.00031 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00004 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00039 124 2PX -0.00002 -0.00009 0.00000 0.00000 -0.00103 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 127 3S -0.00057 -0.00076 -0.00002 -0.00003 -0.00286 128 3PX -0.00086 -0.00005 -0.00002 -0.00005 -0.00331 129 3PY 0.00001 0.00006 -0.00012 0.00000 0.00010 130 3PZ -0.00002 -0.00003 0.00000 -0.00015 -0.00013 131 4XX 0.00000 0.00002 0.00000 0.00000 0.00014 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00045 138 2S -0.00009 -0.00046 0.00000 0.00016 -0.00210 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 140 2S 0.00002 0.00011 0.00000 0.00001 0.00046 141 19 O 1S -0.00007 -0.00042 -0.00007 -0.00030 0.00133 142 2S 0.00123 0.00793 0.00179 0.00540 -0.02020 143 2PX 0.01163 0.01476 0.00636 0.01937 0.00349 144 2PY 0.00233 0.00492 -0.00073 0.00370 0.00289 145 2PZ 0.00563 0.02017 0.00360 0.00309 0.00684 146 3S -0.00405 0.00779 -0.00266 0.00959 -0.06295 147 3PX 0.02126 0.00872 0.00721 0.01956 0.00095 148 3PY 0.00710 0.00657 -0.00457 0.00651 0.00839 149 3PZ 0.01050 0.02145 0.00438 -0.00174 0.01609 150 4XX 0.00082 -0.00105 0.00079 0.00109 0.00153 151 4YY 0.00013 0.00047 0.00000 0.00044 0.00058 152 4ZZ 0.00024 0.00134 0.00049 -0.00045 0.00101 153 4XY 0.00081 0.00075 0.00022 0.00104 0.00017 154 4XZ 0.00148 0.00068 0.00040 0.00008 0.00042 155 4YZ 0.00045 0.00134 0.00014 0.00010 0.00017 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00200 158 2PX -0.00004 0.00007 -0.00016 -0.00005 -0.00074 159 2PY -0.00017 -0.00008 -0.00034 -0.00005 -0.00427 160 2PZ 0.00001 -0.00008 -0.00013 0.00003 0.00027 161 3S -0.00011 -0.00115 0.00120 -0.00084 0.01262 162 3PX -0.00090 0.00052 -0.00165 -0.00102 -0.00356 163 3PY -0.00335 -0.00153 -0.00361 -0.00042 -0.01640 164 3PZ 0.00029 -0.00155 -0.00159 -0.00018 0.00197 165 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00004 166 4YY -0.00003 -0.00001 -0.00006 0.00001 -0.00062 167 4ZZ 0.00000 0.00002 -0.00002 0.00000 -0.00011 168 4XY 0.00002 0.00002 0.00012 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00001 0.00006 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 172 2S -0.00017 -0.00052 -0.00020 0.00001 -0.00077 173 2PX -0.00050 -0.00057 -0.00023 -0.00040 -0.00349 174 2PY -0.00005 -0.00033 -0.00001 -0.00024 0.00049 175 2PZ -0.00019 -0.00046 -0.00005 0.00001 -0.00159 176 3S -0.00108 -0.00375 -0.00142 -0.00004 0.00114 177 3PX -0.00351 0.00031 -0.00101 -0.00346 -0.00871 178 3PY -0.00050 -0.00201 -0.00009 -0.00105 0.00058 179 3PZ -0.00101 -0.00140 -0.00016 0.00004 -0.00128 180 4XX 0.00003 0.00016 -0.00002 0.00008 -0.00025 181 4YY -0.00002 -0.00007 0.00000 -0.00003 -0.00017 182 4ZZ 0.00002 0.00010 -0.00001 0.00001 0.00033 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00002 184 4XZ 0.00002 0.00013 0.00001 0.00003 0.00006 185 4YZ 0.00000 0.00006 0.00000 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 187 2S -0.00004 0.00100 0.00005 -0.00012 -0.00222 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 189 2S 0.00018 0.00049 0.00002 0.00017 0.00178 71 72 73 74 75 71 3PX 0.12474 72 3PY 0.00000 0.05431 73 3PZ 0.00000 0.00000 0.08173 74 4XX 0.00000 0.00000 0.00000 0.00257 75 4YY 0.00000 0.00000 0.00000 -0.00022 0.00122 76 4ZZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00330 0.01136 0.02349 -0.00138 -0.00041 81 2S -0.00079 0.00771 0.02377 -0.00261 -0.00056 82 9 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00028 83 2S 0.00000 0.01059 0.00000 -0.00058 0.00372 84 2PX 0.02495 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01765 0.00000 -0.00161 0.00305 86 2PZ 0.00000 0.00000 0.02001 0.00000 0.00000 87 3S 0.00000 -0.00416 0.00000 -0.00086 0.00373 88 3PX 0.03516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00160 0.00000 -0.00173 0.00134 90 3PZ 0.00000 0.00000 0.02759 0.00000 0.00000 91 4XX 0.00000 -0.00173 0.00000 0.00004 -0.00004 92 4YY 0.00000 0.00134 0.00000 -0.00004 -0.00006 93 4ZZ 0.00000 -0.00081 0.00000 0.00000 -0.00004 94 4XY 0.00129 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 97 10 H 1S -0.00015 -0.00396 0.00001 0.00000 0.00001 98 2S -0.00044 -0.00968 0.00022 0.00021 -0.00032 99 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 100 2S 0.00007 0.00037 0.00002 0.00000 0.00000 101 12 H 1S -0.00066 0.00017 -0.00012 0.00000 0.00000 102 2S -0.00300 0.00034 -0.00089 -0.00003 0.00005 103 13 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S -0.00045 0.00004 -0.00001 0.00000 0.00000 105 2PX -0.00059 -0.00006 -0.00002 0.00000 0.00000 106 2PY -0.00004 -0.00001 -0.00001 0.00000 0.00000 107 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00000 108 3S -0.00499 0.00095 -0.00021 -0.00001 0.00000 109 3PX -0.00061 -0.00019 -0.00001 0.00002 -0.00001 110 3PY 0.00039 -0.00007 -0.00001 0.00000 0.00000 111 3PZ 0.00016 -0.00002 -0.00026 0.00000 0.00000 112 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 113 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00001 -0.00003 0.00000 0.00000 0.00000 119 2S 0.00085 -0.00059 -0.00014 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00029 0.00001 0.00002 0.00000 0.00000 122 16 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 123 2S -0.00054 -0.00001 -0.00004 0.00000 0.00000 124 2PX -0.00093 -0.00007 -0.00012 0.00001 0.00000 125 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 126 2PZ -0.00001 0.00000 -0.00009 0.00000 0.00000 127 3S -0.00325 -0.00007 -0.00021 0.00002 0.00000 128 3PX 0.00013 -0.00011 -0.00021 0.00011 0.00001 129 3PY 0.00014 -0.00044 0.00001 0.00000 0.00000 130 3PZ -0.00007 0.00000 -0.00061 0.00001 0.00000 131 4XX 0.00044 0.00001 0.00003 0.00000 0.00000 132 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00011 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 H 1S -0.00048 -0.00014 0.00009 0.00000 0.00000 138 2S -0.00172 -0.00058 0.00049 -0.00004 0.00000 139 18 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 140 2S 0.00124 0.00011 0.00012 0.00000 0.00000 141 19 O 1S 0.00029 -0.00027 0.00044 -0.00004 0.00000 142 2S -0.00428 0.00287 -0.00588 0.00111 -0.00019 143 2PX 0.00051 0.00069 0.00347 -0.00088 -0.00052 144 2PY -0.00129 0.00461 0.00029 0.00079 0.00017 145 2PZ 0.00776 0.00155 -0.00120 0.00394 -0.00025 146 3S -0.01156 0.00244 -0.01076 0.00123 -0.00005 147 3PX -0.00193 -0.00011 0.00196 -0.00176 -0.00162 148 3PY -0.00310 0.01104 0.00115 0.00111 -0.00053 149 3PZ 0.00886 0.00298 -0.00697 0.00637 -0.00071 150 4XX -0.00127 0.00052 0.00103 -0.00004 -0.00001 151 4YY -0.00036 -0.00023 0.00029 0.00008 -0.00004 152 4ZZ 0.00207 0.00016 -0.00055 0.00009 0.00000 153 4XY 0.00001 0.00020 0.00006 -0.00006 0.00000 154 4XZ 0.00000 0.00004 0.00005 -0.00001 -0.00003 155 4YZ 0.00020 0.00012 0.00001 0.00018 0.00000 156 20 O 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 157 2S 0.00009 0.00147 0.00035 0.00000 0.00000 158 2PX 0.00019 -0.00020 -0.00007 0.00000 0.00001 159 2PY 0.00105 -0.00423 0.00087 0.00000 0.00002 160 2PZ -0.00124 -0.00151 -0.00029 0.00000 0.00001 161 3S -0.00127 0.00962 -0.00039 -0.00004 0.00013 162 3PX -0.00142 0.00009 -0.00098 -0.00006 0.00010 163 3PY 0.00199 -0.01058 0.00302 -0.00001 0.00038 164 3PZ -0.00483 -0.00484 -0.00247 0.00005 0.00007 165 4XX -0.00009 -0.00019 0.00016 0.00000 0.00000 166 4YY 0.00005 -0.00056 0.00015 0.00000 0.00000 167 4ZZ 0.00011 -0.00017 -0.00006 0.00000 0.00000 168 4XY 0.00001 0.00010 0.00000 0.00000 0.00001 169 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 171 21 C 1S 0.00024 0.00007 -0.00002 0.00000 0.00000 172 2S -0.00343 -0.00115 0.00097 0.00004 -0.00001 173 2PX -0.00246 -0.00025 -0.00079 0.00014 -0.00003 174 2PY -0.00178 -0.00087 -0.00083 0.00003 0.00000 175 2PZ -0.00220 0.00017 0.00003 0.00005 -0.00001 176 3S -0.00718 -0.00271 0.00296 0.00005 -0.00010 177 3PX 0.00157 0.00029 -0.00415 0.00006 -0.00021 178 3PY -0.00176 0.00005 -0.00046 -0.00002 0.00003 179 3PZ -0.00325 -0.00026 -0.00045 0.00043 -0.00006 180 4XX 0.00049 0.00008 0.00008 -0.00001 0.00000 181 4YY -0.00061 0.00004 -0.00019 0.00000 0.00000 182 4ZZ 0.00059 -0.00007 0.00004 0.00000 0.00000 183 4XY -0.00015 -0.00008 -0.00007 0.00000 0.00000 184 4XZ 0.00008 -0.00003 0.00001 0.00002 0.00000 185 4YZ 0.00010 -0.00002 0.00000 0.00001 0.00000 186 22 H 1S 0.00032 0.00003 0.00001 0.00000 0.00000 187 2S 0.00603 0.00084 -0.00068 -0.00023 0.00000 188 23 H 1S 0.00022 -0.00007 0.00011 0.00000 0.00000 189 2S 0.00190 -0.00023 0.00034 0.00004 0.00001 76 77 78 79 80 76 4ZZ 0.00177 77 4XY 0.00000 0.00157 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00181 80 8 H 1S 0.00210 0.00064 0.00044 0.00359 0.21512 81 2S 0.00337 0.00014 0.00008 0.00064 0.10465 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00072 0.00000 0.00000 0.00000 -0.00021 84 2PX 0.00000 0.00216 0.00000 0.00000 -0.00002 85 2PY -0.00139 0.00000 0.00000 0.00000 -0.00048 86 2PZ 0.00000 0.00000 0.00000 0.00225 0.00001 87 3S -0.00221 0.00000 0.00000 0.00000 -0.00438 88 3PX 0.00000 0.00129 0.00000 0.00000 -0.00015 89 3PY -0.00081 0.00000 0.00000 0.00000 -0.00396 90 3PZ 0.00000 0.00000 0.00000 0.00098 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 98 2S 0.00033 0.00001 0.00001 0.00022 -0.00011 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 -0.00001 0.00000 0.00000 0.00001 -0.00013 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 110 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00001 0.00000 -0.00035 128 3PX -0.00002 0.00000 0.00000 0.00000 -0.00019 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00002 0.00000 0.00064 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 -0.00005 -0.00009 -0.00003 0.00000 142 2S 0.00021 0.00087 0.00166 0.00057 -0.00005 143 2PX 0.00162 0.00035 0.00279 0.00102 -0.00002 144 2PY 0.00032 0.00028 0.00123 0.00016 -0.00001 145 2PZ -0.00069 0.00138 0.00027 0.00003 -0.00014 146 3S 0.00061 0.00101 0.00119 0.00077 -0.00231 147 3PX 0.00391 -0.00001 0.00080 0.00057 0.00014 148 3PY 0.00066 0.00077 0.00085 0.00048 -0.00014 149 3PZ -0.00229 0.00089 -0.00001 0.00000 -0.00334 150 4XX 0.00005 0.00002 0.00001 -0.00002 0.00002 151 4YY 0.00003 0.00002 0.00010 0.00001 0.00000 152 4ZZ -0.00003 0.00002 -0.00002 -0.00001 0.00005 153 4XY 0.00004 0.00000 0.00011 -0.00003 0.00001 154 4XZ 0.00000 0.00003 0.00007 0.00000 0.00005 155 4YZ -0.00003 -0.00002 0.00002 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S -0.00001 -0.00002 -0.00004 0.00002 0.00001 162 3PX 0.00010 0.00006 0.00000 0.00008 0.00002 163 3PY -0.00004 0.00008 -0.00004 0.00013 0.00003 164 3PZ -0.00003 0.00006 0.00000 -0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00003 0.00007 0.00008 0.00005 0.00000 174 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 175 2PZ 0.00001 0.00002 0.00002 0.00001 0.00000 176 3S 0.00006 0.00006 -0.00004 0.00007 0.00014 177 3PX 0.00050 0.00013 0.00005 0.00004 0.00027 178 3PY -0.00001 -0.00008 -0.00009 -0.00004 0.00014 179 3PZ -0.00011 0.00001 0.00000 0.00000 -0.00003 180 4XX 0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 187 2S 0.00009 0.00002 0.00001 -0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00001 81 82 83 84 85 81 2S 0.14252 82 9 C 1S 0.00025 2.05261 83 2S -0.00404 -0.01388 0.33256 84 2PX -0.00034 0.00000 0.00000 0.35371 85 2PY -0.00663 0.00000 0.00000 0.00000 0.42805 86 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 87 3S -0.01600 -0.03169 0.22154 0.00000 0.00000 88 3PX -0.00044 0.00000 0.00000 0.10357 0.00000 89 3PY -0.00968 0.00000 0.00000 0.00000 0.06761 90 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00021 -0.00098 -0.00823 0.00000 0.00000 92 4YY -0.00032 -0.00136 -0.00089 0.00000 0.00000 93 4ZZ 0.00033 -0.00119 -0.00395 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00011 -0.00228 0.03690 0.00793 0.03847 98 2S -0.00002 -0.00156 0.01878 0.00288 0.02290 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00004 0.00001 -0.00014 -0.00057 -0.00047 101 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00021 0.00000 0.00001 0.00000 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00000 -0.00003 0.00000 105 2PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 106 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 108 3S 0.00065 0.00002 -0.00057 -0.00076 -0.00002 109 3PX -0.00022 0.00005 -0.00086 -0.00006 -0.00002 110 3PY -0.00004 0.00000 0.00001 0.00006 -0.00012 111 3PZ -0.00021 0.00000 -0.00002 -0.00003 0.00000 112 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 119 2S -0.00048 0.00000 -0.00009 -0.00046 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00002 0.00011 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00012 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 127 3S -0.00165 0.00000 -0.00005 -0.00069 0.00006 128 3PX 0.00045 0.00000 0.00000 -0.00016 -0.00001 129 3PY 0.00004 0.00000 0.00001 0.00000 -0.00002 130 3PZ -0.00017 0.00000 0.00001 0.00003 0.00000 131 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 138 2S 0.00646 0.00000 0.00002 0.00008 -0.00003 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00027 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 142 2S -0.00188 0.00000 -0.00003 -0.00003 -0.00007 143 2PX -0.00014 0.00000 -0.00004 0.00007 -0.00016 144 2PY -0.00015 0.00000 -0.00017 -0.00008 -0.00034 145 2PZ -0.00395 0.00000 0.00001 -0.00008 -0.00013 146 3S -0.01051 -0.00001 -0.00011 -0.00115 0.00120 147 3PX 0.00252 0.00003 -0.00090 0.00052 -0.00165 148 3PY -0.00045 0.00012 -0.00335 -0.00153 -0.00361 149 3PZ -0.01531 -0.00001 0.00029 -0.00155 -0.00159 150 4XX 0.00006 0.00000 0.00000 -0.00001 -0.00004 151 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00006 152 4ZZ 0.00026 0.00000 0.00000 0.00002 -0.00002 153 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 154 4XZ 0.00006 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00004 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 157 2S 0.00002 -0.00002 0.00123 0.00793 0.00179 158 2PX 0.00009 -0.00023 0.01163 0.01476 0.00636 159 2PY 0.00014 -0.00005 0.00233 0.00492 -0.00073 160 2PZ -0.00001 -0.00013 0.00563 0.02017 0.00360 161 3S -0.00002 0.00037 -0.00405 0.00779 -0.00266 162 3PX 0.00085 -0.00205 0.02126 0.00872 0.00721 163 3PY 0.00113 -0.00079 0.00710 0.00656 -0.00457 164 3PZ -0.00016 -0.00126 0.01050 0.02146 0.00438 165 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 166 4YY 0.00002 -0.00001 0.00013 0.00047 0.00000 167 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 168 4XY 0.00000 -0.00007 0.00081 0.00074 0.00022 169 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 170 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00019 0.00000 -0.00017 -0.00052 -0.00020 173 2PX 0.00031 0.00000 -0.00050 -0.00057 -0.00023 174 2PY 0.00014 0.00000 -0.00005 -0.00033 -0.00001 175 2PZ 0.00020 0.00000 -0.00019 -0.00046 -0.00005 176 3S 0.00130 0.00010 -0.00108 -0.00375 -0.00142 177 3PX 0.00224 0.00029 -0.00351 0.00031 -0.00101 178 3PY 0.00069 0.00003 -0.00050 -0.00201 -0.00009 179 3PZ -0.00005 0.00009 -0.00101 -0.00139 -0.00016 180 4XX 0.00003 0.00000 0.00003 0.00016 -0.00002 181 4YY 0.00000 0.00000 -0.00002 -0.00007 0.00000 182 4ZZ -0.00003 0.00000 0.00002 0.00010 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 184 4XZ -0.00002 0.00000 0.00002 0.00013 0.00001 185 4YZ -0.00001 0.00000 0.00000 0.00006 0.00000 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00068 0.00000 -0.00004 0.00100 0.00005 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00030 -0.00001 0.00018 0.00049 0.00002 86 87 88 89 90 86 2PZ 0.37249 87 3S 0.00000 0.29974 88 3PX 0.00000 0.00000 0.12473 89 3PY 0.00000 0.00000 0.00000 0.05430 90 3PZ 0.08662 0.00000 0.00000 0.00000 0.08173 91 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 98 2S 0.03191 0.03020 -0.00079 0.00772 0.02377 99 11 H 1S 0.00000 -0.00045 -0.00066 0.00017 -0.00012 100 2S -0.00021 -0.00292 -0.00300 0.00034 -0.00089 101 12 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 102 2S 0.00000 0.00040 0.00007 0.00037 0.00002 103 13 C 1S 0.00000 0.00001 0.00004 0.00000 0.00000 104 2S 0.00000 -0.00039 -0.00054 -0.00001 -0.00004 105 2PX 0.00000 -0.00103 -0.00093 -0.00007 -0.00012 106 2PY 0.00000 0.00001 -0.00001 -0.00005 0.00000 107 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00009 108 3S -0.00003 -0.00286 -0.00326 -0.00007 -0.00021 109 3PX -0.00005 -0.00331 0.00013 -0.00011 -0.00021 110 3PY 0.00000 0.00010 0.00014 -0.00044 0.00001 111 3PZ -0.00015 -0.00013 -0.00007 0.00000 -0.00061 112 4XX 0.00000 0.00014 0.00044 0.00001 0.00003 113 4YY 0.00000 -0.00001 -0.00009 0.00000 0.00000 114 4ZZ 0.00000 -0.00003 -0.00011 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00045 -0.00048 -0.00014 0.00009 119 2S 0.00016 -0.00210 -0.00172 -0.00058 0.00049 120 15 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 121 2S 0.00001 0.00046 0.00124 0.00011 0.00012 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00006 -0.00045 0.00004 -0.00001 124 2PX 0.00000 -0.00015 -0.00059 -0.00006 -0.00002 125 2PY 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 126 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 127 3S -0.00003 -0.00107 -0.00499 0.00095 -0.00021 128 3PX 0.00000 -0.00024 -0.00060 -0.00019 -0.00001 129 3PY 0.00001 -0.00032 0.00039 -0.00007 -0.00001 130 3PZ -0.00005 0.00008 0.00016 -0.00002 -0.00026 131 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 H 1S 0.00000 0.00002 0.00001 -0.00003 0.00000 138 2S -0.00002 0.00031 0.00085 -0.00059 -0.00014 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00004 0.00029 0.00001 0.00002 141 19 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 142 2S -0.00003 0.00200 0.00009 0.00147 0.00034 143 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 144 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 145 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 146 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 147 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 148 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00303 149 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 150 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 151 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 152 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 153 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 156 20 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 157 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 158 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 159 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 160 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 161 3S 0.00958 -0.06296 -0.01156 0.00244 -0.01076 162 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 163 3PY 0.00651 0.00839 -0.00310 0.01104 0.00114 164 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 165 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 166 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 167 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 168 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 169 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 170 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 171 21 C 1S 0.00000 0.00007 0.00024 0.00007 -0.00002 172 2S 0.00001 -0.00077 -0.00343 -0.00115 0.00097 173 2PX -0.00040 -0.00349 -0.00246 -0.00025 -0.00079 174 2PY -0.00024 0.00049 -0.00178 -0.00087 -0.00083 175 2PZ 0.00001 -0.00159 -0.00220 0.00017 0.00003 176 3S -0.00004 0.00114 -0.00718 -0.00271 0.00295 177 3PX -0.00346 -0.00871 0.00157 0.00029 -0.00415 178 3PY -0.00105 0.00058 -0.00176 0.00005 -0.00046 179 3PZ 0.00004 -0.00128 -0.00325 -0.00026 -0.00045 180 4XX 0.00008 -0.00025 0.00049 0.00008 0.00008 181 4YY -0.00003 -0.00017 -0.00061 0.00004 -0.00019 182 4ZZ 0.00001 0.00033 0.00059 -0.00007 0.00004 183 4XY 0.00002 0.00002 -0.00015 -0.00008 -0.00007 184 4XZ 0.00003 0.00006 0.00008 -0.00003 0.00001 185 4YZ 0.00000 0.00002 0.00010 -0.00002 0.00000 186 22 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 187 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 188 23 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 189 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00022 0.00122 93 4ZZ -0.00017 -0.00012 0.00177 94 4XY 0.00000 0.00000 0.00000 0.00157 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 98 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00005 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 0.00001 0.00000 0.00001 109 3PX 0.00011 0.00001 -0.00002 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00004 0.00000 0.00002 0.00000 0.00002 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00001 -0.00001 0.00000 128 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 146 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 147 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 148 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 149 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 156 20 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 157 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 158 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 159 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 160 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 161 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 162 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 163 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 164 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 165 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 166 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 167 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 168 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 169 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 170 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 -0.00001 0.00001 0.00002 0.00001 173 2PX 0.00014 -0.00003 0.00003 0.00007 0.00008 174 2PY 0.00003 0.00000 0.00001 0.00000 -0.00001 175 2PZ 0.00005 -0.00001 0.00001 0.00002 0.00002 176 3S 0.00005 -0.00010 0.00006 0.00006 -0.00004 177 3PX 0.00006 -0.00021 0.00050 0.00013 0.00005 178 3PY -0.00002 0.00003 -0.00001 -0.00008 -0.00009 179 3PZ 0.00043 -0.00006 -0.00011 0.00001 0.00000 180 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 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 0.00001 184 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00023 0.00000 0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.00359 0.21512 98 2S 0.00064 0.10465 0.14253 99 11 H 1S 0.00000 0.00000 -0.00007 0.21689 100 2S 0.00001 -0.00013 0.00021 0.11507 0.16312 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 -0.00012 -0.00012 -0.00247 105 2PX 0.00000 -0.00001 0.00003 -0.00015 -0.00265 106 2PY 0.00000 0.00000 0.00002 -0.00028 -0.00439 107 2PZ 0.00000 0.00000 0.00017 -0.00011 -0.00188 108 3S 0.00000 -0.00035 -0.00165 -0.00433 -0.01673 109 3PX 0.00000 -0.00019 0.00045 -0.00193 -0.00635 110 3PY 0.00000 -0.00006 0.00004 -0.00115 -0.00515 111 3PZ 0.00000 -0.00020 -0.00017 -0.00145 -0.00463 112 4XX 0.00000 0.00000 -0.00009 0.00000 -0.00017 113 4YY 0.00000 0.00000 0.00001 0.00004 0.00064 114 4ZZ 0.00000 0.00000 0.00005 -0.00001 -0.00018 115 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 117 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 118 14 H 1S 0.00000 0.00000 0.00081 -0.00001 -0.00029 119 2S 0.00000 0.00064 0.00646 -0.00039 -0.00053 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 121 2S 0.00000 0.00000 -0.00027 -0.00016 -0.00027 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00002 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00028 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 127 3S 0.00000 0.00002 0.00065 0.00008 0.00133 128 3PX 0.00000 -0.00002 -0.00022 0.00000 0.00008 129 3PY 0.00000 0.00000 -0.00004 0.00023 0.00299 130 3PZ 0.00000 -0.00001 -0.00021 0.00000 0.00013 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 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00048 0.00000 -0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 0.00000 0.00000 143 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 147 3PX 0.00008 0.00002 0.00085 0.00000 -0.00001 148 3PY 0.00013 0.00003 0.00113 0.00000 0.00000 149 3PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00003 0.00000 0.00013 0.00000 0.00000 157 2S 0.00057 -0.00005 -0.00188 0.00000 0.00004 158 2PX 0.00102 -0.00002 -0.00014 0.00000 0.00000 159 2PY 0.00016 -0.00001 -0.00015 0.00000 0.00004 160 2PZ 0.00003 -0.00014 -0.00395 0.00000 0.00000 161 3S 0.00077 -0.00231 -0.01051 -0.00001 0.00036 162 3PX 0.00057 0.00014 0.00252 -0.00001 0.00001 163 3PY 0.00048 -0.00014 -0.00045 0.00000 0.00025 164 3PZ 0.00000 -0.00334 -0.01531 0.00000 0.00003 165 4XX -0.00002 0.00002 0.00006 0.00000 -0.00001 166 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 167 4ZZ -0.00001 0.00005 0.00026 0.00000 0.00000 168 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00005 0.00006 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00019 0.00000 0.00000 173 2PX 0.00005 0.00000 0.00031 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 175 2PZ 0.00001 0.00000 0.00020 0.00000 0.00000 176 3S 0.00007 0.00014 0.00130 0.00000 -0.00001 177 3PX 0.00004 0.00027 0.00224 0.00000 -0.00002 178 3PY -0.00004 0.00014 0.00069 0.00000 -0.00003 179 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 187 2S -0.00001 0.00002 0.00069 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00030 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16312 103 13 C 1S 0.00000 0.00000 2.05093 104 2S 0.00000 0.00006 -0.01173 0.30675 105 2PX 0.00000 0.00002 0.00000 0.00000 0.39946 106 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 108 3S 0.00008 0.00133 -0.03468 0.23023 0.00000 109 3PX 0.00000 0.00008 0.00000 0.00000 0.10534 110 3PY 0.00023 0.00299 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00136 -0.00117 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00373 0.00000 114 4ZZ 0.00000 0.00000 -0.00136 -0.00110 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00165 0.02726 0.00378 119 2S 0.00000 -0.00016 -0.00051 0.00973 0.00277 120 15 H 1S 0.00000 0.00000 -0.00167 0.02754 0.08143 121 2S 0.00000 -0.00010 -0.00062 0.01033 0.05295 122 16 C 1S 0.00000 0.00017 0.00000 -0.00013 0.00000 123 2S -0.00012 -0.00247 -0.00013 0.00357 0.00000 124 2PX -0.00015 -0.00265 0.00000 0.00000 0.00014 125 2PY -0.00028 -0.00439 -0.00105 0.02296 0.00000 126 2PZ -0.00011 -0.00188 0.00000 0.00000 0.00000 127 3S -0.00433 -0.01673 0.00033 0.00284 0.00000 128 3PX -0.00193 -0.00635 0.00000 0.00000 -0.00174 129 3PY -0.00115 -0.00515 -0.00140 0.02012 0.00000 130 3PZ -0.00145 -0.00463 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00017 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00064 -0.00011 0.00253 0.00000 133 4ZZ -0.00001 -0.00018 0.00000 -0.00022 0.00000 134 4XY 0.00002 0.00005 0.00000 0.00000 0.00109 135 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 136 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00029 0.00000 -0.00011 -0.00001 138 2S -0.00039 -0.00053 0.00010 -0.00181 -0.00019 139 18 H 1S 0.00000 -0.00010 0.00000 -0.00013 -0.00014 140 2S -0.00016 -0.00027 0.00014 -0.00231 -0.00158 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00036 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00000 0.40015 108 3S 0.00000 0.00000 0.31662 109 3PX 0.00000 0.00000 0.00000 0.08894 110 3PY 0.09958 0.00000 0.00000 0.00000 0.08740 111 3PZ 0.00000 0.10200 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00038 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00091 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01178 0.08206 0.02945 0.00216 0.00757 119 2S 0.00736 0.05512 -0.00242 0.00260 0.00718 120 15 H 1S 0.00963 0.00595 0.03249 0.05357 0.00702 121 2S 0.00575 0.00400 0.00684 0.05341 0.00609 122 16 C 1S -0.00105 0.00000 0.00033 0.00000 -0.00140 123 2S 0.02296 0.00000 0.00284 0.00000 0.02012 124 2PX 0.00000 0.00000 0.00000 -0.00174 0.00000 125 2PY 0.07743 0.00000 0.02725 0.00000 0.03429 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.02725 0.00000 -0.01130 0.00000 0.01588 128 3PX 0.00000 0.00000 0.00000 -0.00450 0.00000 129 3PY 0.03429 0.00000 0.01588 0.00000 0.01485 130 3PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 131 4XX -0.00059 0.00000 -0.00138 0.00000 -0.00137 132 4YY 0.00253 0.00000 0.00379 0.00000 0.00190 133 4ZZ -0.00062 0.00000 -0.00065 0.00000 -0.00137 134 4XY 0.00000 0.00000 0.00000 0.00077 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 137 17 H 1S -0.00033 -0.00012 -0.00129 -0.00003 -0.00262 138 2S -0.00489 -0.00166 -0.00249 -0.00029 -0.00791 139 18 H 1S -0.00033 -0.00001 -0.00222 -0.00148 -0.00193 140 2S -0.00474 -0.00023 -0.00949 -0.00415 -0.00662 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00013 0.00001 162 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 163 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 164 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 177 3PX 0.00000 0.00000 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 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00000 0.00161 113 4YY 0.00000 -0.00013 0.00123 114 4ZZ 0.00000 -0.00022 -0.00010 0.00156 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.05194 -0.00099 -0.00081 0.00520 0.00006 119 2S 0.05288 -0.00306 -0.00121 0.00568 0.00002 120 15 H 1S 0.00302 0.00518 -0.00087 -0.00094 0.00172 121 2S 0.00313 0.00547 -0.00158 -0.00261 0.00038 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00253 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00109 125 2PY 0.00000 -0.00059 0.00253 -0.00062 0.00000 126 2PZ -0.00119 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00138 0.00379 -0.00065 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00077 129 3PY 0.00000 -0.00137 0.00190 -0.00137 0.00000 130 3PZ -0.00302 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00071 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00133 0.00000 0.00002 0.00000 0.00000 138 2S -0.00417 0.00024 -0.00015 -0.00007 0.00002 139 18 H 1S -0.00002 -0.00001 0.00003 0.00000 0.00006 140 2S -0.00039 -0.00008 -0.00005 0.00021 0.00029 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00065 117 4YZ 0.00000 0.00095 118 14 H 1S 0.00045 0.00199 0.21677 119 2S 0.00009 0.00044 0.11803 0.17241 120 15 H 1S 0.00078 0.00010 -0.00052 -0.00875 0.21519 121 2S 0.00015 0.00003 -0.00805 -0.02613 0.11332 122 16 C 1S 0.00000 0.00000 0.00000 0.00010 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00182 -0.00013 124 2PX 0.00000 0.00000 -0.00001 -0.00019 -0.00014 125 2PY 0.00000 0.00000 -0.00033 -0.00489 -0.00033 126 2PZ 0.00000 0.00109 -0.00012 -0.00166 -0.00001 127 3S 0.00000 0.00000 -0.00129 -0.00249 -0.00222 128 3PX 0.00000 0.00000 -0.00003 -0.00029 -0.00148 129 3PY 0.00000 0.00000 -0.00262 -0.00791 -0.00193 130 3PZ 0.00000 0.00071 -0.00133 -0.00417 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00024 -0.00001 132 4YY 0.00000 0.00000 0.00002 -0.00015 0.00003 133 4ZZ 0.00000 0.00000 0.00000 -0.00007 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00002 0.00006 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00015 0.00006 0.00030 0.00001 137 17 H 1S 0.00000 0.00006 -0.00004 -0.00166 0.00000 138 2S 0.00000 0.00030 -0.00166 -0.00812 0.00043 139 18 H 1S 0.00000 0.00001 0.00000 0.00043 -0.00005 140 2S 0.00000 0.00003 0.00037 0.00391 -0.00190 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00005 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00014 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.15964 122 16 C 1S 0.00014 2.05093 123 2S -0.00231 -0.01173 0.30675 124 2PX -0.00158 0.00000 0.00000 0.39946 125 2PY -0.00474 0.00000 0.00000 0.00000 0.38112 126 2PZ -0.00023 0.00000 0.00000 0.00000 0.00000 127 3S -0.00949 -0.03468 0.23023 0.00000 0.00000 128 3PX -0.00415 0.00000 0.00000 0.10534 0.00000 129 3PY -0.00662 0.00000 0.00000 0.00000 0.09958 130 3PZ -0.00039 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00008 -0.00136 -0.00117 0.00000 0.00000 132 4YY -0.00005 -0.00123 -0.00373 0.00000 0.00000 133 4ZZ 0.00021 -0.00136 -0.00110 0.00000 0.00000 134 4XY 0.00029 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00037 -0.00165 0.02726 0.00378 0.01178 138 2S 0.00391 -0.00051 0.00973 0.00277 0.00736 139 18 H 1S -0.00190 -0.00167 0.02754 0.08144 0.00962 140 2S -0.00682 -0.00062 0.01033 0.05295 0.00575 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.00000 0.31661 128 3PX 0.00000 0.00000 0.08894 129 3PY 0.00000 0.00000 0.00000 0.08740 130 3PZ 0.10200 0.00000 0.00000 0.00000 0.08364 131 4XX 0.00000 0.00038 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00091 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 H 1S 0.08206 0.02945 0.00216 0.00756 0.05194 138 2S 0.05512 -0.00242 0.00260 0.00717 0.05288 139 18 H 1S 0.00595 0.03249 0.05358 0.00702 0.00302 140 2S 0.00400 0.00684 0.05341 0.00608 0.00313 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00003 0.00013 0.00001 0.00000 147 3PX 0.00000 0.00014 0.00000 0.00002 0.00006 148 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 149 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00000 0.00001 0.00000 162 3PX 0.00000 0.00007 0.00002 0.00002 0.00001 163 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00013 0.00123 133 4ZZ -0.00022 -0.00010 0.00156 134 4XY 0.00000 0.00000 0.00000 0.00089 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 138 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 139 18 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 140 2S 0.00547 -0.00159 -0.00261 0.00038 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00199 0.21677 138 2S 0.00044 0.11803 0.17240 139 18 H 1S 0.00010 -0.00052 -0.00875 0.21519 140 2S 0.00003 -0.00805 -0.02613 0.11332 0.15965 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00005 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00014 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.04155 0.50274 143 2PX 0.00000 0.00000 0.61891 144 2PY 0.00000 0.00000 0.00000 0.66750 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.74389 146 3S -0.04121 0.45390 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 150 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 152 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 162 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 163 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01956 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00264 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00080 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 146 147 148 149 150 146 3S 0.76068 147 3PX 0.00000 0.23555 148 3PY 0.00000 0.00000 0.27450 149 3PZ 0.00000 0.00000 0.00000 0.33563 150 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 151 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 157 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 158 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 159 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 161 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 162 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 163 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 164 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 165 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00370 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00360 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00044 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00010 0.00115 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00055 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 163 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.04155 0.50274 158 2PX 0.00000 0.00000 0.61891 159 2PY 0.00000 0.00000 0.00000 0.66749 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 161 3S -0.04121 0.45391 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 165 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 167 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00240 175 2PZ -0.00003 0.00060 0.00094 0.00264 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00080 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00062 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00020 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76071 162 3PX 0.00000 0.23555 163 3PY 0.00000 0.00000 0.27450 164 3PZ 0.00000 0.00000 0.00000 0.33564 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03007 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01949 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02319 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02469 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01726 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46073 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 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 -0.00180 0.03145 0.06347 0.00000 0.03568 187 2S -0.00075 0.01103 0.03861 0.00000 0.02492 188 23 H 1S -0.00195 0.03454 0.00451 0.00000 0.09810 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 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 0.04236 0.02813 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04426 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21157 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04312 0.11188 0.15546 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60225 19 2PY 0.72574 20 2PZ 0.69719 21 3S 0.58678 22 3PX 0.33973 23 3PY 0.24542 24 3PZ 0.24617 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24544 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60645 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48906 71 3PX 0.27374 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75458 86 2PZ 0.64391 87 3S 0.48907 88 3PX 0.27374 89 3PY 0.17608 90 3PZ 0.24779 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27243 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58577 128 3PX 0.31163 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00535 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90461 144 2PY 0.96625 145 2PZ 1.04403 146 3S 1.01130 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90460 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01132 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67630 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44897 177 3PX 0.18878 178 3PY 0.10122 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863718 0.567574 -0.040450 0.513834 0.366953 -0.050069 2 C 0.567574 4.996728 -0.023077 -0.040454 -0.049076 0.005863 3 C -0.040450 -0.023077 4.996761 0.567558 0.005863 -0.049076 4 C 0.513834 -0.040454 0.567558 4.863749 -0.050070 0.366954 5 H 0.366953 -0.049076 0.005863 -0.050070 0.612033 -0.007056 6 H -0.050069 0.005863 -0.049076 0.366954 -0.007056 0.612030 7 C -0.014269 0.108661 -0.005099 -0.027139 0.000047 0.000247 8 H -0.000242 -0.025381 0.001566 0.001155 -0.000105 0.000012 9 C -0.027133 -0.005093 0.108680 -0.014284 0.000247 0.000046 10 H 0.001155 0.001566 -0.025392 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030117 -0.035091 0.371235 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037710 0.003490 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034288 -0.005806 -0.000002 -0.000064 16 C -0.024797 0.371243 -0.035090 -0.030118 0.005622 -0.000116 17 H 0.003489 -0.037706 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034292 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001625 -0.020435 -0.000063 0.002495 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020445 0.001625 -0.000013 0.000455 21 C 0.002093 0.001061 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000027 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014269 -0.000242 -0.027133 0.001155 0.007059 -0.038390 2 C 0.108661 -0.025381 -0.005093 0.001566 0.000197 0.361728 3 C -0.005099 0.001566 0.108680 -0.025392 0.361728 0.000197 4 C -0.027139 0.001155 -0.014284 -0.000241 -0.038390 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925815 0.363412 0.511387 -0.045551 0.000945 -0.008923 8 H 0.363412 0.566947 -0.045552 -0.000242 -0.000045 0.000007 9 C 0.511387 -0.045552 4.925852 0.363408 -0.008928 0.000944 10 H -0.045551 -0.000242 0.363408 0.566961 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008928 0.000006 0.610153 -0.000003 12 H -0.008923 0.000007 0.000944 -0.000045 -0.000003 0.610155 13 C -0.008677 0.000177 -0.016337 -0.002067 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005289 0.007914 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016323 -0.002065 -0.008675 0.000177 0.005215 -0.053192 17 H -0.005288 0.007911 0.000464 -0.000511 -0.000165 -0.001212 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232657 -0.034868 -0.040900 0.002095 -0.000014 0.000694 20 O -0.040899 0.002095 0.232643 -0.034866 0.000695 -0.000014 21 C -0.062517 0.005511 -0.062516 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005087 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 2 C -0.035091 0.001629 0.002205 0.371243 -0.037706 -0.034292 3 C 0.371235 -0.037710 -0.034288 -0.035090 0.001629 0.002205 4 C -0.024795 0.003490 -0.005806 -0.030118 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016323 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002065 0.007911 -0.000275 9 C -0.016337 -0.005289 0.002107 -0.008675 0.000464 0.000388 10 H -0.002067 0.007914 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001212 -0.000542 13 C 5.075093 0.356909 0.368642 0.329146 -0.028744 -0.035155 14 H 0.356909 0.625248 -0.043449 -0.028745 -0.011487 0.004711 15 H 0.368642 -0.043449 0.601469 -0.035153 0.004711 -0.010679 16 C 0.329146 -0.028745 -0.035153 5.075074 0.356911 0.368645 17 H -0.028744 -0.011487 0.004711 0.356911 0.625242 -0.043450 18 H -0.035155 0.004711 -0.010679 0.368645 -0.043450 0.601472 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002493 0.002093 0.000173 -0.000026 2 C -0.020435 -0.000063 0.001061 -0.000104 0.000223 3 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 4 C 0.002495 0.001625 0.002094 0.000173 -0.000027 5 H 0.000454 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232657 -0.040899 -0.062517 0.005054 0.005087 8 H -0.034868 0.002095 0.005511 0.000722 -0.000316 9 C -0.040900 0.232643 -0.062516 0.005053 0.005086 10 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198847 -0.046021 0.265676 -0.050479 -0.034076 20 O -0.046021 8.198892 0.265669 -0.050475 -0.034077 21 C 0.265676 0.265669 4.653408 0.344921 0.370049 22 H -0.050479 -0.050475 0.344921 0.685967 -0.067640 23 H -0.034076 -0.034077 0.370049 -0.067640 0.603053 Mulliken charges: 1 1 C -0.101591 2 C -0.147906 3 C -0.147912 4 C -0.101589 5 H 0.123300 6 H 0.123300 7 C 0.078416 8 H 0.160069 9 C 0.078401 10 H 0.160068 11 H 0.124728 12 H 0.124723 13 C -0.278292 14 H 0.127344 15 H 0.149028 16 C -0.278301 17 H 0.127347 18 H 0.149029 19 O -0.478327 20 O -0.478347 21 C 0.207921 22 H 0.126008 23 H 0.152583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021708 2 C -0.023183 3 C -0.023184 4 C 0.021712 7 C 0.238484 9 C 0.238468 13 C -0.001920 16 C -0.001924 19 O -0.478327 20 O -0.478347 21 C 0.486512 Electronic spatial extent (au): = 1485.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3029 ZZ= -62.1438 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8574 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7724 YYY= 0.0000 ZZZ= -0.9013 XYY= 4.0794 XXY= -0.0010 XXZ= 0.4492 XZZ= -11.0201 YZZ= -0.0010 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9180 YYYY= -453.5178 ZZZZ= -374.8180 XXXY= 0.0044 XXXZ= -18.8633 YYYX= -0.0013 YYYZ= -0.0001 ZZZX= -10.3951 ZZZY= 0.0011 XXYY= -281.2266 XXZZ= -255.2304 YYZZ= -134.5005 XXYZ= -0.0005 YYXZ= -1.1858 ZZXY= -0.0001 N-N= 6.491438092247D+02 E-N=-2.463395386379D+03 KE= 4.958692779224D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026246 2 O -19.168142 29.026373 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891288 9 O -10.184984 15.885127 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290462 13 O -1.006403 2.783781 14 O -0.830584 1.393774 15 O -0.761097 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871424 19 O -0.607847 1.695999 20 O -0.606734 1.505881 21 O -0.585296 1.405903 22 O -0.528808 1.344200 23 O -0.500670 1.235687 24 O -0.494694 0.988511 25 O -0.470844 1.372461 26 O -0.453093 1.129667 27 O -0.451444 1.558066 28 O -0.439883 1.455844 29 O -0.408474 1.373779 30 O -0.397520 1.222883 31 O -0.388483 1.335106 32 O -0.379528 1.738209 33 O -0.362685 1.577609 34 O -0.351211 2.029896 35 O -0.345825 1.372109 36 O -0.328492 2.080055 37 O -0.322521 1.474923 38 O -0.317249 1.376132 39 O -0.274650 1.485722 40 O -0.196484 1.364428 41 O -0.190520 1.731241 42 V -0.004622 1.485919 43 V 0.015430 1.609512 44 V 0.081001 0.915252 45 V 0.109307 1.687692 46 V 0.112674 1.183791 47 V 0.119657 0.934098 48 V 0.130575 1.027768 49 V 0.133831 1.168465 50 V 0.145670 1.769735 51 V 0.154505 1.476338 52 V 0.169648 1.340549 53 V 0.171648 1.166166 54 V 0.175193 1.480499 55 V 0.180018 1.673860 56 V 0.197235 1.280023 57 V 0.202998 1.210225 58 V 0.212514 2.247436 59 V 0.242896 1.377340 60 V 0.243184 1.426403 61 V 0.247893 1.298394 62 V 0.305768 1.659871 63 V 0.317431 1.461578 64 V 0.328667 1.784510 65 V 0.375846 2.420463 66 V 0.435524 1.974848 67 V 0.470782 1.836077 68 V 0.482679 1.849496 69 V 0.487323 1.723694 70 V 0.505737 1.943711 71 V 0.530411 2.088566 72 V 0.534105 2.109262 73 V 0.546824 2.682787 74 V 0.570173 2.010562 75 V 0.573646 2.105224 76 V 0.582493 1.892958 77 V 0.582917 2.333070 78 V 0.605969 2.037503 79 V 0.626452 1.941506 80 V 0.646686 2.544737 81 V 0.651717 2.585722 82 V 0.680281 2.396441 83 V 0.691771 2.207398 84 V 0.725480 2.419989 85 V 0.738151 2.502923 86 V 0.747079 2.102211 87 V 0.763054 2.595445 88 V 0.804861 2.689980 89 V 0.813011 2.493204 90 V 0.824742 2.636343 91 V 0.835674 2.550308 92 V 0.847821 2.543932 93 V 0.849115 2.717505 94 V 0.859127 2.467521 95 V 0.866605 2.758915 96 V 0.882310 2.477203 97 V 0.888053 2.763378 98 V 0.891083 2.716588 99 V 0.897254 2.420999 100 V 0.904021 2.640331 101 V 0.919494 2.645916 102 V 0.950559 2.581727 103 V 0.962272 2.723155 104 V 0.973372 2.502527 105 V 0.985602 2.702200 106 V 1.011341 2.626624 107 V 1.053427 2.444091 108 V 1.076131 2.863386 109 V 1.120407 2.670340 110 V 1.129680 2.448681 111 V 1.140314 2.491353 112 V 1.148115 2.912404 113 V 1.199603 2.731510 114 V 1.202988 2.410056 115 V 1.251523 2.443011 116 V 1.289949 2.614795 117 V 1.314310 3.088064 118 V 1.329326 2.513726 119 V 1.399912 2.550935 120 V 1.415037 2.593772 121 V 1.441392 2.613838 122 V 1.462967 2.614737 123 V 1.486721 2.665729 124 V 1.533132 2.751254 125 V 1.563891 2.815459 126 V 1.584155 2.784707 127 V 1.628988 2.826456 128 V 1.644037 2.794685 129 V 1.679826 2.875030 130 V 1.732441 2.883927 131 V 1.746850 2.873362 132 V 1.759795 3.108722 133 V 1.792170 3.008141 134 V 1.857993 3.081151 135 V 1.870882 3.167643 136 V 1.893827 3.375181 137 V 1.898630 3.265980 138 V 1.944164 3.272825 139 V 1.961289 3.454041 140 V 1.963137 3.440038 141 V 1.988870 3.731204 142 V 2.013183 3.677511 143 V 2.015464 3.676441 144 V 2.023231 3.500477 145 V 2.059277 3.569043 146 V 2.077817 3.498436 147 V 2.098786 3.469657 148 V 2.113556 3.535478 149 V 2.181204 3.674510 150 V 2.183692 3.631490 151 V 2.237851 3.551345 152 V 2.261894 3.625831 153 V 2.278255 3.581028 154 V 2.279627 3.533976 155 V 2.316281 3.724494 156 V 2.318616 3.591502 157 V 2.372397 3.754115 158 V 2.414592 3.847205 159 V 2.448609 3.809422 160 V 2.459890 3.794903 161 V 2.464059 3.874374 162 V 2.482323 3.840145 163 V 2.510885 4.035250 164 V 2.550393 3.953456 165 V 2.590766 4.382812 166 V 2.633652 4.414820 167 V 2.648745 4.252935 168 V 2.674129 4.230533 169 V 2.691907 4.389543 170 V 2.701519 4.314792 171 V 2.754771 4.306882 172 V 2.767567 4.287546 173 V 2.803449 4.638556 174 V 2.888691 4.501868 175 V 2.896765 4.660108 176 V 2.943394 4.756899 177 V 3.132753 4.935488 178 V 3.137583 4.878424 179 V 4.011852 10.923800 180 V 4.124325 10.774168 181 V 4.127727 10.127346 182 V 4.223111 10.317887 183 V 4.288370 10.231849 184 V 4.360761 10.435625 185 V 4.379899 10.329670 186 V 4.448621 10.394593 187 V 4.509002 10.502719 188 V 4.603251 10.567462 189 V 4.870948 11.529634 Total kinetic energy from orbitals= 4.958692779224D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|HYT215|31-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-1.6456172663,0.0580109334,0.0765559914|C,-1.9682352366,0.71838595 09,-1.0947107506|C,-1.9679736659,-2.0144028656,-1.0940811551|C,-1.6455 006932,-1.3534266733,0.0768935952|H,-1.1789258787,0.5978667997,0.89661 27296|H,-1.1787197851,-1.8928159004,0.8972056687|C,-0.1435962262,0.043 4333864,-2.3237420367|H,-0.4715829362,0.6977787409,-3.1197862266|C,-0. 1435933961,-1.3399658358,-2.3233627029|H,-0.4715175165,-1.9947015077,- 3.1191151767|H,-1.8304717565,-3.0933485352,-1.1463422917|H,-1.83089697 94,1.7973265523,-1.1474948867|C,-2.9757447878,-1.4271568018,-2.0603363 459|H,-2.8044079848,-1.8203128776,-3.0714650131|H,-3.9730224134,-1.788 2265553,-1.7735285171|C,-2.9758844959,0.1305041312,-2.0607000599|H,-2. 8046245165,0.5232265754,-3.0720098903|H,-3.9732306879,0.4915208292,-1. 774058724|O,0.9202644341,0.4959910924,-1.5469241633|O,0.9203070343,-1. 7920893414,-1.546322031|C,1.7185873295,-0.647947509,-1.2787412632|H,2. 6073367789,-0.648084044,-1.9345681695|H,2.0170816562,-0.6476828345,-0. 2267005804||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4. 983e-009|RMSF=2.281e-006|Dipole=-0.0623483,-0.0000691,-0.424942|Quadru pole=0.450413,-1.7112297,1.2608167,0.0006257,2.1258214,0.0008177|PG=C0 1 [X(C9H12O2)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 21 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:19:04 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6456172663,0.0580109334,0.0765559914 C,0,-1.9682352366,0.7183859509,-1.0947107506 C,0,-1.9679736659,-2.0144028656,-1.0940811551 C,0,-1.6455006932,-1.3534266733,0.0768935952 H,0,-1.1789258787,0.5978667997,0.8966127296 H,0,-1.1787197851,-1.8928159004,0.8972056687 C,0,-0.1435962262,0.0434333864,-2.3237420367 H,0,-0.4715829362,0.6977787409,-3.1197862266 C,0,-0.1435933961,-1.3399658358,-2.3233627029 H,0,-0.4715175165,-1.9947015077,-3.1191151767 H,0,-1.8304717565,-3.0933485352,-1.1463422917 H,0,-1.8308969794,1.7973265523,-1.1474948867 C,0,-2.9757447878,-1.4271568018,-2.0603363459 H,0,-2.8044079848,-1.8203128776,-3.0714650131 H,0,-3.9730224134,-1.7882265553,-1.7735285171 C,0,-2.9758844959,0.1305041312,-2.0607000599 H,0,-2.8046245165,0.5232265754,-3.0720098903 H,0,-3.9732306879,0.4915208292,-1.774058724 O,0,0.9202644341,0.4959910924,-1.5469241633 O,0,0.9203070343,-1.7920893414,-1.546322031 C,0,1.7185873295,-0.647947509,-1.2787412632 H,0,2.6073367789,-0.648084044,-1.9345681695 H,0,2.0170816562,-0.6476828345,-0.2267005804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.131 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7618 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3149 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0013 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.669 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4812 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1886 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9488 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3196 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0007 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6684 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4778 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.191 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9484 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5409 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.131 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5782 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0474 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2665 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2499 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4619 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9509 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0531 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5807 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2649 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2466 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9506 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4618 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1647 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0582 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8254 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3238 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9627 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1842 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8256 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1651 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0577 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9631 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1837 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3236 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8365 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8355 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2916 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8896 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5622 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8909 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5603 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5842 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0228 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1549 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.285 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6799 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4522 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0122 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0019 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7567 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7549 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1706 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0962 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3783 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0384 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2285 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7539 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1584 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5748 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0493 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.539 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1552 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2722 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5221 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0942 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6667 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1913 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.575 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9975 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0252 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6755 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.156 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4552 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2883 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.011 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0945 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1737 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3811 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2266 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0416 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.751 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5771 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1547 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0527 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1563 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2709 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5411 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0884 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6612 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5268 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5782 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9946 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1934 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0011 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5755 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8938 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5712 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0054 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5361 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8908 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5325 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0019 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8034 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6161 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.733 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8057 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7298 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6118 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0007 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1783 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1675 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1787 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6545 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1669 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6541 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.284 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1595 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1488 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2828 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1599 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645617 0.058011 0.076556 2 6 0 -1.968235 0.718386 -1.094711 3 6 0 -1.967974 -2.014403 -1.094081 4 6 0 -1.645501 -1.353427 0.076894 5 1 0 -1.178926 0.597867 0.896613 6 1 0 -1.178720 -1.892816 0.897206 7 6 0 -0.143596 0.043433 -2.323742 8 1 0 -0.471583 0.697779 -3.119786 9 6 0 -0.143593 -1.339966 -2.323363 10 1 0 -0.471518 -1.994702 -3.119115 11 1 0 -1.830472 -3.093349 -1.146342 12 1 0 -1.830897 1.797327 -1.147495 13 6 0 -2.975745 -1.427157 -2.060336 14 1 0 -2.804408 -1.820313 -3.071465 15 1 0 -3.973022 -1.788227 -1.773529 16 6 0 -2.975884 0.130504 -2.060700 17 1 0 -2.804625 0.523227 -3.072010 18 1 0 -3.973231 0.491521 -1.774059 19 8 0 0.920264 0.495991 -1.546924 20 8 0 0.920307 -1.792089 -1.546322 21 6 0 1.718587 -0.647948 -1.278741 22 1 0 2.607337 -0.648084 -1.934568 23 1 0 2.017082 -0.647683 -0.226701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401917 2.732789 0.000000 4 C 1.411438 2.401920 1.382773 0.000000 5 H 1.087078 2.145438 3.377782 2.167297 0.000000 6 H 2.167299 3.377786 2.145444 1.087077 2.490683 7 C 2.831556 2.301171 3.012492 3.157529 3.427826 8 H 3.464717 2.518198 3.701161 3.975461 4.079433 9 C 3.157535 3.012593 2.300948 2.831455 3.898121 10 H 3.975481 3.701246 2.518041 3.464671 4.831967 11 H 3.385368 3.814573 1.088927 2.134912 4.268870 12 H 2.134912 1.088926 3.814567 3.385372 2.458078 13 C 2.922545 2.559465 1.514632 2.518479 4.009093 14 H 3.844598 3.324415 2.155769 3.387213 4.922949 15 H 3.499746 3.280712 2.129090 3.005074 4.542034 16 C 2.518478 1.514628 2.559465 2.922547 3.491874 17 H 3.387210 2.155770 3.324417 3.844605 4.289339 18 H 3.005077 2.129082 3.280713 3.499740 3.866773 19 O 3.067778 2.932130 3.853448 3.555317 3.223019 20 O 3.555358 3.853585 2.931912 3.067674 4.010810 21 C 3.695008 3.936165 3.935992 3.694934 3.831423 22 H 4.757185 4.848552 4.848372 4.757112 4.889148 23 H 3.742370 4.301434 4.301272 3.742293 3.609389 6 7 8 9 10 6 H 0.000000 7 C 3.898082 0.000000 8 H 4.831920 1.081402 0.000000 9 C 3.427709 1.383399 2.212300 0.000000 10 H 4.079381 2.212271 2.692480 1.081404 0.000000 11 H 2.458078 3.751162 4.484831 2.702829 2.635453 12 H 4.268874 2.703088 2.635654 3.751301 4.484939 13 C 3.491875 3.202044 3.450886 2.845675 2.777458 14 H 4.289343 3.333551 3.432957 2.805410 2.339885 15 H 3.866767 4.280446 4.500301 3.894584 3.756830 16 C 4.009094 2.845809 2.777587 3.202053 3.450883 17 H 4.922956 2.805562 2.340050 3.333623 3.433012 18 H 4.542027 3.894744 3.757002 4.280444 4.500275 19 O 4.010724 1.392858 2.109941 2.259511 3.257667 20 O 3.222869 2.259517 3.257697 1.392872 2.109954 21 C 3.831296 2.244496 3.161846 2.244513 3.161848 22 H 4.889021 2.863090 3.563122 2.863124 3.563127 23 H 3.609248 3.089297 4.046438 3.089298 4.046436 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218835 3.541363 0.000000 14 H 2.505049 4.211496 1.098321 0.000000 15 H 2.585968 4.223365 1.098723 1.746805 0.000000 16 C 3.541362 2.218837 1.557661 2.203801 2.181348 17 H 4.211506 2.505042 2.203806 2.343540 2.897244 18 H 4.223356 2.585982 2.181343 2.897237 2.279747 19 O 4.539865 3.069512 4.375040 4.643563 5.404929 20 O 3.069209 4.540054 3.946721 4.024967 4.898603 21 C 4.311999 4.312242 4.822324 5.004576 5.825759 22 H 5.127842 5.128103 5.638579 5.652755 6.680343 23 H 4.650880 4.651115 5.375697 5.719660 6.290856 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746804 0.000000 19 O 3.946837 4.025099 4.898766 0.000000 20 O 4.375072 4.643654 5.404947 2.288081 0.000000 21 C 4.822397 5.004688 5.825849 1.420506 1.420532 22 H 5.638658 5.652881 6.680444 2.074943 2.074983 23 H 5.375764 5.719761 6.290941 2.062520 2.062518 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093567 1.806990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813796 -0.705800 1.466725 2 6 0 1.102986 -1.366410 0.286892 3 6 0 1.102772 1.366379 0.286991 4 6 0 0.813705 0.705638 1.466788 5 1 0 0.370595 -1.245487 2.299821 6 1 0 0.370433 1.245196 2.299929 7 6 0 -0.755841 -0.691669 -0.889915 8 1 0 -0.450619 -1.346176 -1.694831 9 6 0 -0.755817 0.691730 -0.889808 10 1 0 -0.450636 1.346304 -1.694688 11 1 0 0.963852 2.445316 0.238446 12 1 0 0.964191 -2.445359 0.238245 13 6 0 2.082667 0.778926 -0.707402 14 1 0 1.882665 1.171886 -1.713330 15 1 0 3.087697 1.140036 -0.449126 16 6 0 2.082779 -0.778735 -0.707463 17 1 0 1.882840 -1.171653 -1.713419 18 1 0 3.087865 -1.139712 -0.449213 19 8 0 -1.797197 -1.144056 -0.083084 20 8 0 -1.797198 1.144024 -0.082932 21 6 0 -2.587563 -0.000052 0.207455 22 1 0 -3.494593 -0.000030 -0.422846 23 1 0 -2.856035 -0.000105 1.267555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534308 0.9990353 0.9274137 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537851556981 -1.333767943816 2.771708821580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537851556981 -1.333767943816 2.771708821580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537851556981 -1.333767943816 2.771708821580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537851556981 -1.333767943816 2.771708821580 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084341615213 -2.582141066473 0.542147475707 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084341615213 -2.582141066473 0.542147475707 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084341615213 -2.582141066473 0.542147475707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084341615213 -2.582141066473 0.542147475707 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083937862263 2.582081517323 0.542333536990 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 2.083937862263 2.582081517323 0.542333536990 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 2.083937862263 2.582081517323 0.542333536990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083937862263 2.582081517323 0.542333536990 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537678683600 1.333462663645 2.771827401399 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 1.537678683600 1.333462663645 2.771827401399 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 1.537678683600 1.333462663645 2.771827401399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537678683600 1.333462663645 2.771827401399 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700323618441 -2.353628417377 4.346032658167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700323618441 -2.353628417377 4.346032658167 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700017682894 2.353079904853 4.346236620052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700017682894 2.353079904853 4.346236620052 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.428331586529 -1.307065153838 -1.681695284041 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 C7 Shell 22 SP 3 bf 66 - 69 -1.428331586529 -1.307065153838 -1.681695284041 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 C7 Shell 23 SP 1 bf 70 - 73 -1.428331586529 -1.307065153838 -1.681695284041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.428331586529 -1.307065153838 -1.681695284041 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851546578655 -2.543904634700 -3.202765848582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851546578655 -2.543904634700 -3.202765848582 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.428287942277 1.307180598788 -1.681493549810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.428287942277 1.307180598788 -1.681493549810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.428287942277 1.307180598788 -1.681493549810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.428287942277 1.307180598788 -1.681493549810 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.851578416847 2.544145805698 -3.202497012262 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 -0.851578416847 2.544145805698 -3.202497012262 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.821417221171 4.620978187886 0.450597895302 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 1.821417221171 4.620978187886 0.450597895302 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822057380070 -4.621058594102 0.450218383006 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 1.822057380070 -4.621058594102 0.450218383006 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935669487451 1.471956834230 -1.336795939310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.935669487451 1.471956834230 -1.336795939310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.935669487451 1.471956834230 -1.336795939310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935669487451 1.471956834230 -1.336795939310 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.557720337023 2.214543843721 -3.237723949063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.557720337023 2.214543843721 -3.237723949063 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.834901831834 2.154355149401 -0.848725572418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.834901831834 2.154355149401 -0.848725572418 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935881634892 -1.471595819162 -1.336910651798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.935881634892 -1.471595819162 -1.336910651798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.935881634892 -1.471595819162 -1.336910651798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935881634892 -1.471595819162 -1.336910651798 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.558051615005 -2.214104027069 -3.237892458038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.558051615005 -2.214104027069 -3.237892458038 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.835219619670 -2.153743179166 -0.848889672433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.835219619670 -2.153743179166 -0.848889672433 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396210581326 -2.161953413686 -0.157006151421 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396210581326 -2.161953413686 -0.157006151421 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396210581326 -2.161953413686 -0.157006151421 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396210581326 -2.161953413686 -0.157006151421 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396211380920 2.161892117037 -0.156718187317 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396211380920 2.161892117037 -0.156718187317 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396211380920 2.161892117037 -0.156718187317 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396211380920 2.161892117037 -0.156718187317 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889784777719 -0.000098200971 0.392034001279 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889784777719 -0.000098200971 0.392034001279 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889784777719 -0.000098200971 0.392034001279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889784777719 -0.000098200971 0.392034001279 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603824258667 -0.000056052484 -0.799063203006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603824258667 -0.000056052484 -0.799063203006 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.397123557227 -0.000198191813 2.395331997209 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 -5.397123557227 -0.000198191813 2.395331997209 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1438092247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-endo-TS-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00089 0.00037 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 8 3PY -0.00027 0.00011 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 -0.00007 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 18 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00103 0.00008 -0.00054 0.00143 -0.00418 22 3PX 0.00010 0.00011 0.00018 -0.00077 0.00116 23 3PY 0.00042 0.00001 -0.00038 0.00028 -0.00133 24 3PZ -0.00026 -0.00018 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00051 0.00091 -0.00054 0.00142 0.00418 37 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00023 -0.00036 0.00038 -0.00028 -0.00133 39 3PZ 0.00000 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 48 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 49 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00080 -0.00054 0.00056 0.00021 0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 53 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00110 54 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 55 4XX -0.00005 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70241 -0.70199 66 2S 0.00026 0.00015 -0.00037 0.03462 -0.03560 67 2PX -0.00026 -0.00002 -0.00006 -0.00042 0.00032 68 2PY -0.00014 -0.00007 -0.00013 -0.00028 -0.00007 69 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 70 3S -0.00206 -0.00039 0.00100 -0.00728 0.01890 71 3PX 0.00112 -0.00018 -0.00084 -0.00005 0.00002 72 3PY 0.00064 0.00021 0.00051 0.00055 0.00447 73 3PZ -0.00103 0.00013 0.00071 -0.00060 0.00249 74 4XX 0.00010 0.00001 0.00012 -0.00638 0.00611 75 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 77 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 78 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 79 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 81 2S -0.00002 0.00010 0.00031 0.00163 -0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70165 0.70275 83 2S -0.00002 0.00029 -0.00037 0.03458 0.03564 84 2PX 0.00012 -0.00023 -0.00006 -0.00042 -0.00032 85 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 86 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 87 3S 0.00082 -0.00193 0.00100 -0.00726 -0.01891 88 3PX -0.00076 0.00083 -0.00084 -0.00005 -0.00002 89 3PY 0.00018 -0.00065 -0.00051 -0.00056 0.00447 90 3PZ 0.00068 -0.00078 0.00071 -0.00060 -0.00249 91 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 92 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 93 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 94 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 95 4XZ 0.00003 -0.00006 -0.00017 -0.00020 -0.00020 96 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 98 2S 0.00009 0.00003 0.00031 0.00163 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 104 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 105 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 106 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 107 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 108 3S 0.00050 -0.00082 0.00003 0.00021 -0.00052 109 3PX -0.00028 0.00038 -0.00022 -0.00031 -0.00031 110 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 111 3PZ 0.00006 -0.00016 0.00006 -0.00029 -0.00052 112 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 116 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 117 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 118 14 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 119 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 121 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 123 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 124 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 125 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 126 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 127 3S -0.00096 -0.00003 0.00003 0.00021 0.00052 128 3PX 0.00047 -0.00003 -0.00022 -0.00031 0.00031 129 3PY -0.00010 0.00013 0.00017 -0.00004 0.00019 130 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 131 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 132 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 133 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 134 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 135 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 136 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 137 17 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 138 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 139 18 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 140 2S -0.00010 0.00003 0.00011 0.00031 -0.00036 141 19 O 1S 0.95027 0.28715 -0.00006 -0.00003 0.00013 142 2S 0.02463 0.00752 0.00005 0.00011 0.00031 143 2PX 0.00012 0.00002 0.00010 -0.00010 0.00007 144 2PY 0.00084 0.00023 0.00000 0.00004 0.00003 145 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 146 3S 0.01267 0.00355 0.00094 -0.00008 -0.00324 147 3PX 0.00031 0.00003 -0.00058 0.00043 -0.00052 148 3PY 0.00034 0.00020 -0.00045 -0.00072 -0.00023 149 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 150 4XX -0.00787 -0.00237 -0.00014 -0.00015 0.00034 151 4YY -0.00792 -0.00243 -0.00049 -0.00001 0.00036 152 4ZZ -0.00786 -0.00232 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 155 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 156 20 O 1S -0.28713 0.95028 -0.00006 -0.00003 -0.00013 157 2S -0.00737 0.02467 0.00005 0.00011 -0.00031 158 2PX -0.00005 0.00012 0.00010 -0.00010 -0.00007 159 2PY 0.00028 -0.00083 0.00000 -0.00004 0.00003 160 2PZ 0.00009 -0.00030 -0.00005 0.00003 0.00003 161 3S -0.00406 0.01252 0.00094 -0.00008 0.00324 162 3PX -0.00015 0.00027 -0.00058 0.00043 0.00052 163 3PY 0.00003 -0.00039 0.00045 0.00072 -0.00023 164 3PZ 0.00014 -0.00017 0.00039 0.00015 -0.00001 165 4XX 0.00238 -0.00787 -0.00014 -0.00015 -0.00034 166 4YY 0.00236 -0.00794 -0.00049 -0.00001 -0.00036 167 4ZZ 0.00242 -0.00784 0.00005 -0.00005 -0.00033 168 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 169 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 170 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 173 2PX 0.00013 0.00024 0.00093 0.00014 0.00000 174 2PY -0.00039 0.00021 0.00000 0.00000 -0.00006 175 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 176 3S -0.00131 -0.00244 -0.01346 0.00269 0.00000 177 3PX -0.00039 -0.00072 -0.00021 0.00125 0.00000 178 3PY 0.00104 -0.00056 0.00000 0.00000 -0.00003 179 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 180 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 181 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 183 4XY -0.00017 0.00009 0.00000 0.00000 0.00004 184 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 185 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 186 22 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 187 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 189 2S 0.00006 0.00012 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00171 -0.00236 -0.01249 0.01384 0.70324 2 2S -0.00016 0.00012 -0.00037 0.00035 0.03497 3 2PX -0.00008 0.00004 0.00011 -0.00008 -0.00014 4 2PY -0.00005 -0.00007 -0.00012 0.00009 -0.00011 5 2PZ 0.00013 -0.00012 0.00004 0.00013 -0.00024 6 3S 0.00108 -0.00156 -0.00926 0.00342 -0.00786 7 3PX 0.00017 -0.00023 -0.00199 0.00049 0.00012 8 3PY -0.00018 0.00036 -0.00027 -0.00048 0.00067 9 3PZ -0.00066 0.00122 0.00501 -0.00156 0.00109 10 4XX -0.00012 0.00009 0.00013 -0.00021 -0.00672 11 4YY -0.00005 0.00011 0.00024 -0.00020 -0.00676 12 4ZZ -0.00008 0.00007 0.00018 -0.00024 -0.00660 13 4XY 0.00003 -0.00006 -0.00004 0.00002 0.00002 14 4XZ -0.00004 0.00002 -0.00002 0.00003 -0.00010 15 4YZ 0.00004 0.00001 0.00009 -0.00016 -0.00001 16 2 C 1S 0.10574 -0.13883 -0.66350 0.71792 -0.01375 17 2S 0.00515 -0.00699 -0.03466 0.03605 -0.00088 18 2PX -0.00010 -0.00003 0.00015 -0.00004 -0.00002 19 2PY -0.00007 -0.00006 -0.00051 0.00015 -0.00007 20 2PZ 0.00007 0.00009 0.00020 -0.00011 -0.00022 21 3S 0.00062 -0.00022 0.02245 -0.01366 0.00249 22 3PX 0.00119 -0.00127 0.00033 -0.00005 -0.00029 23 3PY 0.00040 -0.00038 0.00682 -0.00143 0.00054 24 3PZ -0.00131 0.00139 0.00023 0.00031 0.00130 25 4XX -0.00118 0.00140 0.00566 -0.00658 0.00008 26 4YY -0.00100 0.00131 0.00550 -0.00633 0.00013 27 4ZZ -0.00115 0.00134 0.00556 -0.00637 -0.00004 28 4XY -0.00003 0.00001 -0.00003 0.00003 0.00000 29 4XZ 0.00006 -0.00009 0.00000 -0.00013 0.00003 30 4YZ 0.00007 -0.00007 -0.00001 0.00008 -0.00003 31 3 C 1S 0.10557 0.13947 0.71245 0.66926 -0.01369 32 2S 0.00514 0.00702 0.03712 0.03352 -0.00088 33 2PX -0.00010 0.00002 -0.00015 -0.00003 -0.00002 34 2PY 0.00007 -0.00006 -0.00052 -0.00011 0.00007 35 2PZ 0.00007 -0.00009 -0.00021 -0.00010 -0.00022 36 3S 0.00061 0.00022 -0.02336 -0.01204 0.00247 37 3PX 0.00118 0.00127 -0.00034 -0.00002 -0.00029 38 3PY -0.00039 -0.00038 0.00691 0.00094 -0.00054 39 3PZ -0.00131 -0.00139 -0.00021 0.00032 0.00130 40 4XX -0.00118 -0.00141 -0.00611 -0.00616 0.00008 41 4YY -0.00100 -0.00131 -0.00593 -0.00593 0.00013 42 4ZZ -0.00114 -0.00134 -0.00600 -0.00596 -0.00004 43 4XY 0.00003 0.00001 -0.00004 -0.00003 0.00000 44 4XZ 0.00006 0.00009 -0.00001 -0.00013 0.00003 45 4YZ -0.00007 -0.00007 -0.00002 -0.00008 0.00003 46 4 C 1S 0.00171 0.00237 0.01344 0.01292 0.70033 47 2S -0.00016 -0.00012 0.00040 0.00032 0.03483 48 2PX -0.00008 -0.00004 -0.00012 -0.00008 -0.00014 49 2PY 0.00005 -0.00007 -0.00012 -0.00009 0.00011 50 2PZ 0.00013 0.00012 -0.00003 0.00014 -0.00024 51 3S 0.00108 0.00156 0.00948 0.00275 -0.00779 52 3PX 0.00017 0.00023 0.00201 0.00035 0.00012 53 3PY 0.00018 0.00036 -0.00024 0.00050 -0.00069 54 3PZ -0.00065 -0.00122 -0.00511 -0.00120 0.00107 55 4XX -0.00012 -0.00009 -0.00015 -0.00020 -0.00669 56 4YY -0.00005 -0.00011 -0.00025 -0.00019 -0.00673 57 4ZZ -0.00008 -0.00007 -0.00020 -0.00023 -0.00657 58 4XY -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 59 4XZ -0.00004 -0.00002 0.00002 0.00003 -0.00010 60 4YZ -0.00004 0.00001 0.00010 0.00016 0.00001 61 5 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 62 2S 0.00027 -0.00028 -0.00096 0.00027 0.00137 63 6 H 1S -0.00001 -0.00001 0.00005 -0.00008 -0.00030 64 2S 0.00027 0.00029 0.00098 0.00020 0.00137 65 7 C 1S 0.00001 0.00002 0.00020 -0.00012 0.00001 66 2S -0.00010 0.00020 0.00130 -0.00060 -0.00027 67 2PX -0.00011 0.00009 0.00015 -0.00009 -0.00007 68 2PY 0.00003 -0.00006 -0.00008 -0.00005 -0.00017 69 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 70 3S 0.00045 -0.00068 -0.00966 0.00280 0.00077 71 3PX 0.00068 -0.00175 -0.00017 0.00037 -0.00033 72 3PY -0.00016 0.00022 -0.00202 -0.00054 0.00043 73 3PZ -0.00043 0.00128 -0.00394 0.00095 0.00098 74 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 75 4YY -0.00007 0.00013 0.00025 -0.00015 -0.00014 76 4ZZ -0.00012 0.00011 0.00020 -0.00012 -0.00016 77 4XY -0.00004 -0.00003 -0.00004 -0.00006 0.00003 78 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 79 4YZ 0.00005 -0.00004 -0.00002 -0.00008 -0.00006 80 8 H 1S -0.00006 0.00024 0.00014 -0.00013 0.00007 81 2S -0.00057 0.00085 -0.00059 -0.00020 0.00049 82 9 C 1S 0.00001 -0.00002 -0.00020 -0.00010 0.00001 83 2S -0.00010 -0.00020 -0.00134 -0.00051 -0.00027 84 2PX -0.00011 -0.00009 -0.00016 -0.00008 -0.00007 85 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 86 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 87 3S 0.00045 0.00069 0.00983 0.00211 0.00075 88 3PX 0.00068 0.00175 0.00019 0.00036 -0.00033 89 3PY 0.00016 0.00022 -0.00198 0.00068 -0.00042 90 3PZ -0.00042 -0.00128 0.00400 0.00067 0.00097 91 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 92 4YY -0.00007 -0.00013 -0.00026 -0.00014 -0.00014 93 4ZZ -0.00012 -0.00011 -0.00021 -0.00010 -0.00015 94 4XY 0.00004 -0.00003 -0.00004 0.00006 -0.00003 95 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 96 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 97 10 H 1S -0.00006 -0.00024 -0.00014 -0.00012 0.00007 98 2S -0.00057 -0.00085 0.00057 -0.00024 0.00049 99 11 H 1S -0.00011 -0.00008 -0.00017 -0.00009 -0.00003 100 2S 0.00042 0.00025 0.00032 0.00165 0.00004 101 12 H 1S -0.00011 0.00008 0.00017 -0.00010 -0.00003 102 2S 0.00042 -0.00025 -0.00020 0.00167 0.00004 103 13 C 1S 0.69306 0.68937 -0.14317 -0.10101 0.00025 104 2S 0.03475 0.03524 -0.00792 -0.00527 -0.00017 105 2PX -0.00009 -0.00014 -0.00013 0.00006 -0.00002 106 2PY 0.00002 -0.00006 -0.00008 -0.00001 0.00004 107 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 108 3S -0.00977 -0.01800 0.01306 0.00413 0.00051 109 3PX 0.00048 0.00111 -0.00256 -0.00098 -0.00003 110 3PY -0.00104 0.00254 -0.00156 0.00063 0.00004 111 3PZ -0.00032 -0.00046 0.00316 0.00088 0.00041 112 4XX -0.00630 -0.00599 0.00115 0.00077 -0.00004 113 4YY -0.00660 -0.00591 0.00107 0.00083 -0.00005 114 4ZZ -0.00630 -0.00601 0.00106 0.00072 -0.00004 115 4XY 0.00006 -0.00001 0.00015 0.00012 -0.00001 116 4XZ 0.00008 0.00010 0.00005 0.00007 -0.00006 117 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 118 14 H 1S -0.00009 0.00026 -0.00025 -0.00006 0.00001 119 2S 0.00193 0.00210 -0.00017 -0.00031 0.00023 120 15 H 1S -0.00012 0.00015 -0.00042 -0.00009 -0.00005 121 2S 0.00181 0.00185 -0.00031 -0.00016 -0.00015 122 16 C 1S 0.69511 -0.68740 0.13546 -0.11052 0.00025 123 2S 0.03486 -0.03515 0.00751 -0.00579 -0.00017 124 2PX -0.00009 0.00014 0.00013 0.00005 -0.00002 125 2PY -0.00002 -0.00006 -0.00008 0.00001 -0.00004 126 2PZ 0.00002 -0.00002 -0.00003 -0.00008 -0.00010 127 3S -0.00983 0.01797 -0.01273 0.00503 0.00051 128 3PX 0.00048 -0.00111 0.00248 -0.00116 -0.00003 129 3PY 0.00103 0.00254 -0.00160 -0.00052 -0.00004 130 3PZ -0.00032 0.00046 -0.00309 0.00110 0.00041 131 4XX -0.00632 0.00597 -0.00109 0.00085 -0.00004 132 4YY -0.00662 0.00589 -0.00100 0.00090 -0.00005 133 4ZZ -0.00632 0.00599 -0.00101 0.00079 -0.00004 134 4XY -0.00006 -0.00001 0.00014 -0.00013 0.00001 135 4XZ 0.00008 -0.00010 -0.00004 0.00007 -0.00006 136 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 137 17 H 1S -0.00009 -0.00026 0.00025 -0.00008 0.00001 138 2S 0.00193 -0.00210 0.00015 -0.00032 0.00023 139 18 H 1S -0.00012 -0.00015 0.00041 -0.00012 -0.00005 140 2S 0.00181 -0.00185 0.00029 -0.00018 -0.00015 141 19 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 142 2S -0.00013 0.00022 -0.00054 0.00029 0.00025 143 2PX -0.00001 0.00001 -0.00006 0.00002 -0.00003 144 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 145 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 146 3S 0.00063 -0.00137 0.00358 -0.00161 -0.00144 147 3PX 0.00021 -0.00035 0.00147 -0.00052 -0.00017 148 3PY 0.00011 -0.00014 0.00051 -0.00020 -0.00052 149 3PZ -0.00013 0.00028 -0.00046 0.00034 0.00010 150 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 151 4YY -0.00008 0.00015 -0.00031 0.00014 0.00000 152 4ZZ -0.00007 0.00012 -0.00034 0.00021 0.00014 153 4XY 0.00004 -0.00004 0.00008 -0.00002 -0.00003 154 4XZ -0.00003 0.00003 -0.00004 0.00003 0.00003 155 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 156 20 O 1S -0.00003 -0.00005 0.00011 0.00005 0.00004 157 2S -0.00013 -0.00022 0.00056 0.00025 0.00025 158 2PX -0.00001 -0.00001 0.00006 0.00002 -0.00003 159 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 160 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 161 3S 0.00063 0.00137 -0.00368 -0.00136 -0.00144 162 3PX 0.00021 0.00035 -0.00150 -0.00042 -0.00017 163 3PY -0.00010 -0.00014 0.00052 0.00016 0.00052 164 3PZ -0.00012 -0.00028 0.00048 0.00030 0.00010 165 4XX -0.00005 -0.00010 0.00012 0.00011 0.00010 166 4YY -0.00008 -0.00015 0.00032 0.00012 0.00000 167 4ZZ -0.00007 -0.00012 0.00035 0.00019 0.00014 168 4XY -0.00004 -0.00004 0.00008 0.00001 0.00003 169 4XZ -0.00003 -0.00003 0.00004 0.00002 0.00003 170 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 172 2S -0.00007 0.00000 0.00000 0.00007 0.00000 173 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 174 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 175 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 176 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 177 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 178 3PY 0.00000 0.00010 -0.00034 0.00001 0.00000 179 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 180 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 182 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 183 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 185 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 186 22 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 187 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 188 23 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 189 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 1 1 C 1S -0.70063 -0.00162 0.00106 -0.09183 0.02765 2 2S -0.03556 0.00205 -0.00129 0.17564 -0.05301 3 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00581 4 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 5 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 6 3S 0.01692 0.00147 0.00885 0.10903 -0.03559 7 3PX 0.00026 -0.00114 0.00281 -0.00083 -0.00033 8 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 9 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 10 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 11 4YY 0.00605 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 13 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 14 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 15 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 16 2 C 1S 0.01335 -0.00220 0.00284 -0.09083 0.01508 17 2S 0.00064 0.00217 -0.00019 0.16945 -0.02980 18 2PX 0.00005 -0.00174 0.00174 0.01464 -0.01409 19 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 20 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 21 3S -0.00372 0.00810 -0.02415 0.13002 -0.01717 22 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 23 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 24 3PZ -0.00113 -0.00202 -0.00117 -0.00367 -0.00732 25 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 26 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 27 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 28 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 29 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 30 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 31 3 C 1S -0.01341 -0.00220 -0.00284 -0.09083 0.01506 32 2S -0.00064 0.00217 0.00019 0.16945 -0.02976 33 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 34 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 35 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 36 3S 0.00373 0.00810 0.02416 0.13003 -0.01714 37 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 38 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 39 3PZ 0.00114 -0.00202 0.00117 -0.00368 -0.00733 40 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 41 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 42 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 43 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 44 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 45 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 46 4 C 1S 0.70353 -0.00162 -0.00106 -0.09183 0.02764 47 2S 0.03570 0.00206 0.00129 0.17564 -0.05299 48 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00581 49 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01095 50 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00536 51 3S -0.01695 0.00147 -0.00885 0.10902 -0.03558 52 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 53 3PY 0.00339 -0.00003 0.00000 -0.00133 0.00319 54 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 55 4XX -0.00647 0.00009 0.00023 -0.00844 0.00268 56 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 57 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 58 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 59 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 60 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 61 5 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 62 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 63 6 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 64 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 65 7 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 66 2S 0.00045 0.10585 -0.08758 0.05410 0.25048 67 2PX 0.00004 -0.06059 0.06092 0.01601 -0.01406 68 2PY -0.00002 0.00988 0.04421 0.01434 0.07148 69 2PZ 0.00021 0.04382 -0.04509 0.00181 -0.00956 70 3S -0.00396 0.03633 0.01199 0.03268 0.17748 71 3PX 0.00118 0.00348 -0.02172 0.00391 0.00558 72 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 73 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 74 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 75 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 76 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 77 4XY -0.00005 0.00187 -0.00594 -0.00004 -0.00010 78 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 79 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 80 8 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 81 2S -0.00108 -0.00543 0.01045 0.00404 0.01113 82 9 C 1S -0.00004 -0.05689 -0.04431 -0.02681 -0.12477 83 2S -0.00045 0.10583 0.08760 0.05410 0.25048 84 2PX -0.00004 -0.06058 -0.06093 0.01602 -0.01406 85 2PY -0.00002 -0.00989 0.04420 -0.01434 -0.07148 86 2PZ -0.00021 0.04380 0.04510 0.00181 -0.00958 87 3S 0.00396 0.03633 -0.01198 0.03269 0.17749 88 3PX -0.00118 0.00348 0.02172 0.00391 0.00558 89 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 90 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 91 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 92 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 93 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 94 4XY -0.00005 -0.00187 -0.00593 0.00004 0.00010 95 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00502 96 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 97 10 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 98 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 99 11 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00500 100 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 101 12 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00502 102 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 103 13 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 104 2S -0.00018 0.00221 0.00292 0.15996 -0.03375 105 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 106 2PY -0.00003 -0.00046 0.00039 -0.01948 0.00479 107 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 108 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03570 109 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 110 3PY -0.00019 0.00020 0.00660 -0.00433 -0.00035 111 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 112 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 113 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 114 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 115 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 116 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 117 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 118 14 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 119 2S 0.00024 0.00037 0.00023 0.00578 0.00201 120 15 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 121 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 122 16 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01847 123 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 124 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00350 125 2PY -0.00003 0.00046 0.00039 0.01948 -0.00478 126 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00889 127 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 128 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 129 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 130 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 131 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 132 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 133 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 134 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 135 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 136 4YZ -0.00005 -0.00007 0.00013 -0.00008 -0.00002 137 17 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 138 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 139 18 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 140 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 141 19 O 1S -0.00001 -0.13071 0.15224 0.00874 0.01667 142 2S -0.00011 0.28295 -0.33387 -0.02045 -0.03953 143 2PX 0.00005 0.01174 -0.01916 0.02293 0.13342 144 2PY 0.00003 0.08698 -0.06064 -0.00894 -0.03454 145 2PZ 0.00005 -0.02446 0.03106 -0.00870 -0.08495 146 3S 0.00135 0.28638 -0.35989 -0.02061 -0.04325 147 3PX 0.00044 0.00341 -0.01863 0.01059 0.06054 148 3PY 0.00022 0.05252 -0.03653 -0.00389 -0.01468 149 3PZ -0.00039 -0.01121 0.02087 -0.00436 -0.03986 150 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 151 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 152 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 153 4XY 0.00003 -0.00207 -0.00030 0.00232 0.01288 154 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00489 155 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00752 156 20 O 1S 0.00001 -0.13069 -0.15225 0.00875 0.01667 157 2S 0.00011 0.28289 0.33391 -0.02046 -0.03953 158 2PX -0.00005 0.01174 0.01916 0.02293 0.13340 159 2PY 0.00003 -0.08697 -0.06064 0.00894 0.03455 160 2PZ -0.00005 -0.02447 -0.03107 -0.00870 -0.08493 161 3S -0.00135 0.28633 0.35994 -0.02062 -0.04327 162 3PX -0.00044 0.00340 0.01863 0.01058 0.06054 163 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 164 3PZ 0.00039 -0.01121 -0.02088 -0.00436 -0.03986 165 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 166 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 167 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 168 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 169 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00490 170 4YZ -0.00004 0.00203 0.00255 0.00086 0.00751 171 21 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 172 2S 0.00000 0.16131 0.00001 -0.04074 -0.23762 173 2PX 0.00000 0.07990 0.00000 -0.00552 0.00194 174 2PY 0.00001 -0.00001 0.12924 0.00000 0.00001 175 2PZ 0.00000 -0.03329 0.00001 0.00181 -0.01809 176 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 177 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 178 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 179 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 180 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 181 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 182 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 183 4XY -0.00001 0.00000 0.02358 0.00000 0.00000 184 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 185 4YZ -0.00003 0.00000 -0.00927 0.00000 0.00000 186 22 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06749 187 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 188 23 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 189 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10624 0.06309 0.00400 0.04851 -0.06550 2 2S -0.20696 -0.12602 -0.00651 -0.09857 0.13411 3 2PX 0.01158 -0.01281 -0.00191 -0.00080 -0.01189 4 2PY -0.05074 0.07623 -0.00060 0.06221 -0.08461 5 2PZ 0.00457 0.05688 -0.00505 0.01328 -0.01739 6 3S -0.14962 -0.07284 -0.00992 -0.07485 0.09822 7 3PX 0.00587 0.00393 -0.00029 0.00551 -0.00890 8 3PY -0.00539 0.02419 -0.00029 0.01621 -0.03213 9 3PZ -0.00676 -0.00813 0.00103 -0.01110 0.01446 10 4XX 0.00960 0.00421 0.00026 0.00311 -0.00407 11 4YY -0.00497 0.00622 0.00001 0.00453 -0.00598 12 4ZZ 0.00307 -0.00540 0.00065 -0.00167 0.00266 13 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 14 4XZ 0.00307 0.00449 0.00056 0.00307 -0.00270 15 4YZ 0.00148 -0.00491 -0.00012 -0.00014 0.00035 16 2 C 1S 0.01111 0.12383 -0.00143 0.02143 -0.01662 17 2S -0.02089 -0.24000 0.00196 -0.04449 0.03362 18 2PX 0.05209 -0.01856 -0.00996 0.01764 -0.08367 19 2PY -0.01249 -0.00644 0.00240 -0.00628 0.00167 20 2PZ -0.09373 -0.01781 -0.00585 -0.08402 0.12402 21 3S -0.02239 -0.20502 0.00935 -0.04148 0.03923 22 3PX 0.00829 -0.00453 -0.00047 0.00304 -0.02181 23 3PY -0.00893 -0.00114 0.00471 0.00029 0.00144 24 3PZ -0.01618 0.00331 -0.00342 -0.02822 0.02685 25 4XX 0.00488 0.00730 -0.00114 0.00468 -0.00496 26 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 27 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00140 28 4XY 0.00412 -0.00285 -0.00111 0.00090 -0.00273 29 4XZ -0.00257 0.00642 0.00095 0.00056 0.00399 30 4YZ -0.00795 -0.00210 -0.00051 -0.00335 0.00517 31 3 C 1S 0.01111 -0.12384 -0.00142 -0.02140 0.01663 32 2S -0.02087 0.24001 0.00194 0.04445 -0.03365 33 2PX 0.05209 0.01856 -0.00996 -0.01763 0.08367 34 2PY 0.01251 -0.00644 -0.00241 -0.00631 0.00169 35 2PZ -0.09373 0.01781 -0.00586 0.08403 -0.12401 36 3S -0.02238 0.20502 0.00934 0.04144 -0.03926 37 3PX 0.00829 0.00453 -0.00047 -0.00304 0.02181 38 3PY 0.00893 -0.00113 -0.00471 0.00028 0.00144 39 3PZ -0.01618 -0.00331 -0.00343 0.02823 -0.02685 40 4XX 0.00488 -0.00730 -0.00114 -0.00468 0.00496 41 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00077 42 4ZZ -0.00140 -0.00084 -0.00008 0.00135 -0.00140 43 4XY -0.00412 -0.00285 0.00111 0.00090 -0.00273 44 4XZ -0.00257 -0.00642 0.00095 -0.00056 -0.00399 45 4YZ 0.00795 -0.00210 0.00051 -0.00335 0.00517 46 4 C 1S 0.10624 -0.06310 0.00400 -0.04852 0.06550 47 2S -0.20695 0.12603 -0.00653 0.09860 -0.13409 48 2PX 0.01158 0.01279 -0.00191 0.00079 0.01190 49 2PY 0.05074 0.07623 0.00059 0.06218 -0.08462 50 2PZ 0.00457 -0.05687 -0.00505 -0.01325 0.01740 51 3S -0.14962 0.07285 -0.00993 0.07487 -0.09820 52 3PX 0.00587 -0.00393 -0.00028 -0.00552 0.00891 53 3PY 0.00539 0.02419 0.00029 0.01620 -0.03213 54 3PZ -0.00675 0.00813 0.00103 0.01111 -0.01446 55 4XX 0.00960 -0.00422 0.00026 -0.00311 0.00407 56 4YY -0.00497 -0.00622 0.00001 -0.00453 0.00598 57 4ZZ 0.00307 0.00540 0.00065 0.00167 -0.00266 58 4XY 0.00112 0.00055 0.00029 -0.00066 0.00208 59 4XZ 0.00307 -0.00449 0.00056 -0.00307 0.00270 60 4YZ -0.00148 -0.00491 0.00012 -0.00014 0.00035 61 5 H 1S -0.06029 -0.03698 -0.00390 -0.04633 0.06520 62 2S -0.01165 -0.00208 -0.00250 -0.01545 0.01998 63 6 H 1S -0.06029 0.03698 -0.00391 0.04635 -0.06519 64 2S -0.01165 0.00208 -0.00250 0.01545 -0.01998 65 7 C 1S 0.00173 0.01292 -0.06743 -0.08885 -0.04453 66 2S -0.00363 -0.02433 0.13624 0.18363 0.09034 67 2PX 0.00412 -0.01291 0.08224 -0.01904 -0.01224 68 2PY -0.00113 0.01631 0.14875 -0.12283 -0.06113 69 2PZ -0.00958 -0.00039 -0.09433 -0.01959 0.00105 70 3S -0.00389 -0.03257 0.12085 0.17243 0.10094 71 3PX 0.00272 -0.00415 0.02111 0.01075 -0.00591 72 3PY 0.00055 -0.00231 0.02743 -0.02808 -0.01117 73 3PZ -0.00227 -0.00541 -0.02662 -0.01791 0.00351 74 4XX 0.00085 0.00051 -0.01165 -0.00359 -0.00221 75 4YY -0.00005 0.00106 0.00676 -0.00672 -0.00336 76 4ZZ -0.00072 0.00001 -0.00618 0.00038 0.00093 77 4XY -0.00031 0.00114 -0.00834 0.00291 0.00202 78 4XZ -0.00024 -0.00031 0.00654 -0.00769 -0.00379 79 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00078 80 8 H 1S 0.00349 -0.01587 0.05607 0.11165 0.04904 81 2S 0.00438 -0.00904 0.01646 0.04738 0.01826 82 9 C 1S 0.00173 -0.01290 -0.06744 0.08884 0.04453 83 2S -0.00363 0.02429 0.13627 -0.18360 -0.09034 84 2PX 0.00413 0.01292 0.08223 0.01905 0.01223 85 2PY 0.00113 0.01632 -0.14872 -0.12285 -0.06113 86 2PZ -0.00958 0.00039 -0.09435 0.01956 -0.00106 87 3S -0.00389 0.03254 0.12089 -0.17241 -0.10095 88 3PX 0.00273 0.00415 0.02111 -0.01074 0.00591 89 3PY -0.00055 -0.00231 -0.02742 -0.02809 -0.01117 90 3PZ -0.00227 0.00541 -0.02663 0.01790 -0.00351 91 4XX 0.00085 -0.00050 -0.01165 0.00358 0.00221 92 4YY -0.00005 -0.00106 0.00676 0.00672 0.00336 93 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 -0.00093 94 4XY 0.00031 0.00114 0.00834 0.00291 0.00202 95 4XZ -0.00024 0.00031 0.00654 0.00769 0.00379 96 4YZ -0.00009 -0.00037 -0.00738 0.00401 0.00078 97 10 H 1S 0.00349 0.01587 0.05609 -0.11164 -0.04904 98 2S 0.00438 0.00904 0.01647 -0.04738 -0.01825 99 11 H 1S -0.00368 0.07762 0.00070 0.01219 -0.01480 100 2S -0.00328 0.01834 -0.00130 0.00153 -0.00673 101 12 H 1S -0.00368 -0.07761 0.00070 -0.01222 0.01478 102 2S -0.00328 -0.01834 -0.00130 -0.00154 0.00672 103 13 C 1S -0.11055 -0.06889 0.01226 0.03331 -0.09305 104 2S 0.21312 0.13378 -0.02382 -0.06873 0.18816 105 2PX 0.01341 -0.02895 -0.01597 -0.00115 0.01619 106 2PY -0.03717 0.06702 0.00485 -0.03405 0.09440 107 2PZ -0.01863 0.03268 -0.00232 0.01851 -0.01663 108 3S 0.18638 0.10958 -0.02841 -0.05867 0.18505 109 3PX 0.00303 -0.00106 -0.00733 -0.00235 0.00800 110 3PY -0.00610 0.01619 -0.00043 -0.01293 0.03921 111 3PZ -0.00681 0.00447 -0.00204 0.00840 -0.01285 112 4XX -0.00239 0.00240 0.00072 -0.00102 0.00229 113 4YY 0.00371 -0.00769 -0.00059 0.00374 -0.01032 114 4ZZ -0.00301 0.00347 0.00014 -0.00023 0.00214 115 4XY 0.00093 -0.00241 -0.00011 -0.00031 0.00186 116 4XZ 0.00305 -0.00336 -0.00019 -0.00216 0.00333 117 4YZ -0.00125 0.00256 0.00009 0.00180 -0.00215 118 14 H 1S 0.07127 0.04460 -0.00442 -0.04058 0.09032 119 2S 0.01671 0.01068 0.00244 -0.01913 0.03185 120 15 H 1S 0.06861 0.04510 -0.01416 -0.02885 0.08871 121 2S 0.01635 0.00859 -0.00340 -0.01107 0.03292 122 16 C 1S -0.11054 0.06889 0.01226 -0.03332 0.09304 123 2S 0.21312 -0.13379 -0.02383 0.06875 -0.18814 124 2PX 0.01340 0.02894 -0.01597 0.00117 -0.01619 125 2PY 0.03718 0.06702 -0.00486 -0.03403 0.09440 126 2PZ -0.01862 -0.03268 -0.00231 -0.01853 0.01663 127 3S 0.18637 -0.10958 -0.02841 0.05869 -0.18504 128 3PX 0.00303 0.00106 -0.00733 0.00236 -0.00800 129 3PY 0.00610 0.01619 0.00043 -0.01292 0.03921 130 3PZ -0.00681 -0.00447 -0.00204 -0.00841 0.01285 131 4XX -0.00239 -0.00240 0.00072 0.00102 -0.00229 132 4YY 0.00371 0.00769 -0.00059 -0.00374 0.01033 133 4ZZ -0.00301 -0.00347 0.00014 0.00023 -0.00214 134 4XY -0.00093 -0.00242 0.00011 -0.00031 0.00186 135 4XZ 0.00305 0.00336 -0.00019 0.00216 -0.00333 136 4YZ 0.00125 0.00256 -0.00009 0.00180 -0.00215 137 17 H 1S 0.07127 -0.04460 -0.00442 0.04059 -0.09031 138 2S 0.01671 -0.01068 0.00244 0.01913 -0.03185 139 18 H 1S 0.06861 -0.04510 -0.01416 0.02886 -0.08871 140 2S 0.01635 -0.00859 -0.00340 0.01107 -0.03292 141 19 O 1S -0.00040 -0.00740 0.06976 0.02372 0.01377 142 2S 0.00086 0.01624 -0.16285 -0.05604 -0.03046 143 2PX -0.01219 -0.01778 -0.10122 0.18312 0.10634 144 2PY 0.00340 0.00707 0.08531 -0.05084 -0.02930 145 2PZ 0.00148 0.00515 0.04051 -0.12334 -0.06136 146 3S 0.00176 0.02375 -0.21439 -0.06881 -0.04991 147 3PX -0.00513 -0.00622 -0.04073 0.08575 0.04685 148 3PY 0.00171 0.00426 0.04646 -0.02028 -0.01401 149 3PZ -0.00045 0.00187 0.01497 -0.06018 -0.02604 150 4XX -0.00036 -0.00108 0.00066 0.00274 0.00226 151 4YY 0.00037 0.00002 0.00964 -0.00355 -0.00124 152 4ZZ -0.00016 -0.00088 -0.00013 0.00463 0.00290 153 4XY -0.00100 -0.00056 -0.00459 0.00759 0.00412 154 4XZ -0.00018 0.00028 -0.00005 -0.00575 -0.00241 155 4YZ 0.00006 0.00012 -0.00057 -0.00443 -0.00204 156 20 O 1S -0.00040 0.00740 0.06977 -0.02370 -0.01377 157 2S 0.00086 -0.01624 -0.16286 0.05601 0.03046 158 2PX -0.01218 0.01776 -0.10118 -0.18313 -0.10634 159 2PY -0.00340 0.00706 -0.08531 -0.05087 -0.02931 160 2PZ 0.00148 -0.00513 0.04047 0.12333 0.06135 161 3S 0.00176 -0.02375 -0.21440 0.06877 0.04991 162 3PX -0.00513 0.00620 -0.04071 -0.08576 -0.04685 163 3PY -0.00171 0.00426 -0.04646 -0.02030 -0.01401 164 3PZ -0.00045 -0.00186 0.01495 0.06018 0.02603 165 4XX -0.00036 0.00108 0.00066 -0.00274 -0.00226 166 4YY 0.00037 -0.00002 0.00964 0.00355 0.00124 167 4ZZ -0.00016 0.00088 -0.00013 -0.00463 -0.00290 168 4XY 0.00100 -0.00056 0.00459 0.00759 0.00412 169 4XZ -0.00018 -0.00028 -0.00005 0.00575 0.00241 170 4YZ -0.00006 0.00011 0.00057 -0.00443 -0.00204 171 21 C 1S -0.00900 -0.00001 -0.12549 -0.00001 0.00000 172 2S 0.01867 0.00002 0.26473 0.00003 0.00001 173 2PX -0.00190 0.00000 -0.08972 -0.00002 -0.00001 174 2PY 0.00000 -0.02033 -0.00002 0.19098 0.10799 175 2PZ -0.00114 0.00000 0.02931 0.00002 0.00001 176 3S 0.01546 0.00002 0.24903 0.00003 0.00001 177 3PX -0.00179 0.00000 -0.03687 -0.00001 0.00000 178 3PY 0.00000 -0.00352 -0.00001 0.05003 0.02921 179 3PZ -0.00125 0.00000 0.00545 0.00000 0.00000 180 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 181 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 182 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 183 4XY 0.00000 -0.00231 0.00000 0.01684 0.00936 184 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 185 4YZ 0.00000 0.00097 0.00000 -0.00346 -0.00232 186 22 H 1S 0.00636 0.00001 0.11737 0.00001 0.00000 187 2S 0.00074 0.00000 0.03372 0.00001 0.00000 188 23 H 1S 0.00563 0.00001 0.11789 0.00002 0.00000 189 2S 0.00069 0.00000 0.03918 0.00001 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05846 -0.01090 0.00234 0.00660 -0.06596 2 2S -0.11866 0.02268 -0.00931 -0.01361 0.13624 3 2PX 0.03663 -0.02237 -0.04197 0.07602 -0.03237 4 2PY -0.13439 0.00829 -0.00189 0.11884 -0.07722 5 2PZ -0.11861 0.05576 0.02877 -0.16566 0.08020 6 3S -0.10308 0.02504 0.00651 -0.02696 0.13748 7 3PX 0.01229 -0.00563 -0.02136 0.02401 -0.01681 8 3PY -0.03056 0.00052 0.00086 0.03599 -0.02319 9 3PZ -0.03833 0.01641 0.00091 -0.05351 0.04403 10 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 13 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00428 14 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 15 4YZ 0.00623 -0.00037 -0.00056 -0.00215 -0.01050 16 2 C 1S -0.10190 0.01259 0.00927 0.00853 0.05985 17 2S 0.20613 -0.02572 -0.01814 -0.01988 -0.12489 18 2PX -0.00489 -0.01667 -0.03678 0.02441 0.01421 19 2PY -0.07417 -0.02935 -0.01533 0.20213 0.11460 20 2PZ -0.00523 -0.01583 -0.02812 0.00686 0.07699 21 3S 0.19023 -0.02821 -0.02649 -0.02166 -0.13288 22 3PX -0.00390 -0.01203 -0.01483 0.00523 0.00405 23 3PY -0.03168 -0.01517 -0.01010 0.08185 0.04979 24 3PZ -0.01129 -0.00518 -0.00890 -0.00106 0.04248 25 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 26 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 27 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 28 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 29 4XZ 0.00022 0.00117 0.00056 0.00175 -0.00372 30 4YZ -0.00058 -0.00018 -0.00157 0.00197 0.00131 31 3 C 1S -0.10191 0.01259 0.00927 0.00853 -0.05985 32 2S 0.20613 -0.02571 -0.01813 -0.01988 0.12489 33 2PX -0.00490 -0.01669 -0.03679 0.02443 -0.01423 34 2PY 0.07417 0.02937 0.01533 -0.20213 0.11460 35 2PZ -0.00522 -0.01584 -0.02813 0.00683 -0.07698 36 3S 0.19023 -0.02821 -0.02650 -0.02166 0.13288 37 3PX -0.00391 -0.01203 -0.01483 0.00524 -0.00405 38 3PY 0.03168 0.01518 0.01010 -0.08185 0.04979 39 3PZ -0.01128 -0.00518 -0.00890 -0.00107 -0.04248 40 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 41 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 42 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 43 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 44 4XZ 0.00022 0.00117 0.00057 0.00175 0.00372 45 4YZ 0.00058 0.00018 0.00157 -0.00197 0.00131 46 4 C 1S 0.05845 -0.01090 0.00235 0.00660 0.06596 47 2S -0.11866 0.02267 -0.00933 -0.01362 -0.13624 48 2PX 0.03661 -0.02237 -0.04197 0.07604 0.03238 49 2PY 0.13440 -0.00830 0.00188 -0.11882 -0.07721 50 2PZ -0.11860 0.05576 0.02877 -0.16567 -0.08021 51 3S -0.10308 0.02504 0.00651 -0.02697 -0.13748 52 3PX 0.01229 -0.00563 -0.02136 0.02401 0.01681 53 3PY 0.03056 -0.00052 -0.00087 -0.03598 -0.02319 54 3PZ -0.03833 0.01641 0.00091 -0.05351 -0.04403 55 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 56 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 57 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 58 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 59 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 60 4YZ -0.00623 0.00036 0.00056 0.00215 -0.01050 61 5 H 1S -0.06479 0.03302 0.01755 -0.11824 0.12807 62 2S -0.02650 0.02056 0.01784 -0.07923 0.07733 63 6 H 1S -0.06479 0.03301 0.01754 -0.11824 -0.12807 64 2S -0.02650 0.02056 0.01784 -0.07923 -0.07733 65 7 C 1S 0.00880 -0.00677 -0.00869 -0.00118 0.00727 66 2S -0.01983 0.01227 0.01790 0.00210 -0.01257 67 2PX 0.02565 0.05775 0.10462 0.03583 -0.06159 68 2PY -0.04660 -0.21741 0.01420 -0.03979 0.01432 69 2PZ 0.00647 -0.13485 0.04024 -0.00952 0.05799 70 3S -0.00690 0.03720 0.02141 0.00964 -0.02718 71 3PX 0.00770 0.01421 0.04871 0.01171 -0.01897 72 3PY -0.01444 -0.06584 0.00112 -0.01151 0.00622 73 3PZ 0.00647 -0.04205 0.02314 -0.00170 0.00902 74 4XX 0.00114 -0.00186 -0.01051 -0.00124 0.00206 75 4YY -0.00083 0.00060 0.00177 -0.00001 -0.00143 76 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 77 4XY 0.00099 0.00713 0.00139 0.00408 0.00666 78 4XZ 0.00105 0.00106 -0.00002 0.00121 -0.00358 79 4YZ -0.00077 -0.00165 0.00161 0.00003 -0.00633 80 8 H 1S 0.00735 0.12868 0.00788 0.01869 -0.05129 81 2S 0.00510 0.08380 0.00862 0.00894 -0.04020 82 9 C 1S 0.00882 -0.00678 -0.00869 -0.00119 -0.00727 83 2S -0.01988 0.01227 0.01791 0.00210 0.01256 84 2PX 0.02566 0.05775 0.10462 0.03582 0.06158 85 2PY 0.04656 0.21743 -0.01420 0.03979 0.01433 86 2PZ 0.00649 -0.13482 0.04024 -0.00951 -0.05796 87 3S -0.00695 0.03719 0.02143 0.00965 0.02717 88 3PX 0.00770 0.01421 0.04871 0.01171 0.01897 89 3PY 0.01443 0.06585 -0.00112 0.01151 0.00623 90 3PZ 0.00648 -0.04205 0.02314 -0.00170 -0.00901 91 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00206 92 4YY -0.00083 0.00059 0.00177 -0.00001 0.00143 93 4ZZ 0.00139 0.00466 0.00661 0.00176 0.00026 94 4XY -0.00099 -0.00714 -0.00139 -0.00409 0.00666 95 4XZ 0.00105 0.00106 -0.00002 0.00121 0.00358 96 4YZ 0.00077 0.00165 -0.00161 -0.00003 -0.00633 97 10 H 1S 0.00732 0.12868 0.00788 0.01868 0.05127 98 2S 0.00509 0.08379 0.00862 0.00894 0.04019 99 11 H 1S 0.11594 0.00614 0.00306 -0.11394 0.12717 100 2S 0.05033 0.00713 0.00334 -0.06907 0.07882 101 12 H 1S 0.11594 0.00613 0.00306 -0.11394 -0.12718 102 2S 0.05033 0.00713 0.00333 -0.06907 -0.07882 103 13 C 1S 0.04070 -0.00054 -0.00047 0.00253 0.04567 104 2S -0.08231 0.00015 0.00105 -0.00468 -0.09251 105 2PX -0.08042 -0.00161 -0.02413 -0.06515 -0.09591 106 2PY 0.07814 0.00868 0.00005 -0.09213 -0.03430 107 2PZ 0.07205 -0.04597 -0.05558 0.09589 0.05652 108 3S -0.08200 0.00457 0.00441 -0.01097 -0.12495 109 3PX -0.02709 -0.00453 -0.01237 -0.02438 -0.04122 110 3PY 0.02369 0.00287 0.00031 -0.03840 -0.01622 111 3PZ 0.02414 -0.01339 -0.02143 0.03972 0.02435 112 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00161 113 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 114 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 115 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00844 116 4XZ -0.00679 0.00193 0.00111 -0.00537 -0.00582 117 4YZ 0.00369 -0.00018 -0.00057 -0.00210 0.00562 118 14 H 1S -0.04273 0.02717 0.03106 -0.06039 -0.06686 119 2S -0.02046 0.02295 0.02213 -0.03980 -0.03628 120 15 H 1S -0.04628 -0.00435 -0.01780 -0.03887 -0.08955 121 2S -0.02120 -0.00131 -0.01086 -0.02752 -0.05311 122 16 C 1S 0.04070 -0.00055 -0.00047 0.00253 -0.04567 123 2S -0.08231 0.00017 0.00106 -0.00467 0.09251 124 2PX -0.08041 -0.00160 -0.02412 -0.06516 0.09591 125 2PY -0.07816 -0.00869 -0.00005 0.09211 -0.03428 126 2PZ 0.07204 -0.04597 -0.05558 0.09590 -0.05653 127 3S -0.08200 0.00458 0.00442 -0.01096 0.12495 128 3PX -0.02709 -0.00453 -0.01236 -0.02439 0.04123 129 3PY -0.02369 -0.00287 -0.00031 0.03840 -0.01621 130 3PZ 0.02413 -0.01340 -0.02143 0.03973 -0.02436 131 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00162 132 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 133 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 134 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 135 4XZ -0.00679 0.00193 0.00111 -0.00538 0.00582 136 4YZ -0.00369 0.00018 0.00057 0.00210 0.00562 137 17 H 1S -0.04273 0.02717 0.03106 -0.06039 0.06686 138 2S -0.02045 0.02295 0.02213 -0.03980 0.03628 139 18 H 1S -0.04629 -0.00434 -0.01779 -0.03887 0.08955 140 2S -0.02120 -0.00130 -0.01086 -0.02752 0.05311 141 19 O 1S -0.00714 -0.03099 -0.01201 -0.01354 -0.00506 142 2S 0.01759 0.07135 0.02256 0.03027 0.01042 143 2PX -0.00049 -0.02473 0.07653 0.00500 0.09818 144 2PY -0.02709 -0.20564 -0.02753 -0.06724 -0.01473 145 2PZ 0.01269 -0.03922 0.21118 0.02037 -0.04800 146 3S 0.01960 0.10268 0.05790 0.05108 0.02821 147 3PX -0.00317 -0.02181 0.04777 -0.00033 0.05227 148 3PY -0.01600 -0.12146 -0.01153 -0.03847 -0.00480 149 3PZ 0.00770 -0.01900 0.11917 0.01123 -0.02385 150 4XX 0.00185 0.00787 0.00095 0.00238 -0.00099 151 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 152 4ZZ 0.00042 0.00773 -0.00410 0.00093 -0.00028 153 4XY -0.00171 -0.00926 0.00574 -0.00109 0.00433 154 4XZ -0.00006 -0.00312 -0.00350 -0.00141 -0.00055 155 4YZ 0.00200 0.00441 0.01510 0.00349 -0.00187 156 20 O 1S -0.00714 -0.03099 -0.01201 -0.01354 0.00506 157 2S 0.01760 0.07135 0.02255 0.03027 -0.01043 158 2PX -0.00055 -0.02471 0.07651 0.00501 -0.09815 159 2PY 0.02707 0.20563 0.02750 0.06723 -0.01475 160 2PZ 0.01273 -0.03919 0.21117 0.02036 0.04798 161 3S 0.01962 0.10269 0.05788 0.05108 -0.02824 162 3PX -0.00320 -0.02180 0.04776 -0.00032 -0.05226 163 3PY 0.01600 0.12145 0.01151 0.03847 -0.00481 164 3PZ 0.00772 -0.01899 0.11916 0.01123 0.02383 165 4XX 0.00184 0.00787 0.00095 0.00238 0.00100 166 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 167 4ZZ 0.00041 0.00773 -0.00411 0.00093 0.00028 168 4XY 0.00171 0.00926 -0.00574 0.00109 0.00433 169 4XZ -0.00005 -0.00311 -0.00350 -0.00141 0.00056 170 4YZ -0.00200 -0.00442 -0.01510 -0.00349 -0.00187 171 21 C 1S -0.00169 -0.00800 0.00616 0.00293 0.00000 172 2S 0.00472 0.01626 -0.01169 -0.00568 0.00001 173 2PX -0.01516 -0.20376 0.11763 -0.04154 -0.00001 174 2PY 0.00003 -0.00001 -0.00001 -0.00001 0.09021 175 2PZ 0.01694 0.04305 0.34135 0.05981 0.00000 176 3S 0.00453 0.03589 -0.02016 -0.00546 0.00001 177 3PX -0.00585 -0.06428 0.04600 -0.01731 -0.00001 178 3PY 0.00001 0.00000 -0.00001 -0.00001 0.03622 179 3PZ 0.00686 0.01506 0.14604 0.02872 0.00000 180 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 181 4YY 0.00064 -0.00082 0.00162 0.00071 0.00000 182 4ZZ 0.00033 0.00858 0.00265 0.00255 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 184 4XZ 0.00154 0.01017 -0.00345 0.00243 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00103 186 22 H 1S 0.00258 0.07564 -0.15172 -0.00259 0.00001 187 2S 0.00192 0.05463 -0.09214 0.00221 0.00001 188 23 H 1S 0.00991 0.05254 0.14690 0.03193 0.00000 189 2S 0.00325 0.03539 0.09047 0.01695 0.00000 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S 0.00263 0.02760 -0.00239 -0.00474 -0.00868 2 2S -0.00832 -0.05880 0.00484 0.00976 0.02299 3 2PX 0.02553 0.02540 0.03926 0.00435 0.08808 4 2PY -0.06127 0.03369 -0.00963 -0.19370 0.01385 5 2PZ -0.00836 -0.04836 0.01798 -0.17669 -0.17987 6 3S -0.00202 -0.06823 0.00679 0.01262 0.02900 7 3PX 0.01168 0.00264 0.02087 -0.00357 0.02637 8 3PY -0.01739 0.01953 -0.00208 -0.07021 0.03522 9 3PZ -0.00441 -0.01266 0.00707 -0.06670 -0.03024 10 4XX 0.00169 0.00125 0.00048 -0.00201 -0.00013 11 4YY -0.00107 0.00304 0.00031 -0.00312 -0.00826 12 4ZZ -0.00047 -0.00162 -0.00092 0.00348 0.00319 13 4XY 0.00028 -0.00283 0.00068 -0.00043 -0.00635 14 4XZ -0.00142 0.00227 -0.00273 0.00258 -0.00098 15 4YZ 0.00131 0.00534 0.00071 0.00129 0.01036 16 2 C 1S 0.00339 -0.02705 -0.00008 0.00108 -0.02666 17 2S -0.00575 0.05463 0.00166 -0.00168 0.06291 18 2PX 0.02756 0.02379 0.05385 -0.14843 0.07350 19 2PY -0.02372 -0.03899 -0.01059 0.03114 0.26786 20 2PZ 0.07848 -0.01321 0.02384 0.23028 0.06605 21 3S -0.01475 0.07822 -0.00697 -0.01373 0.08740 22 3PX 0.01388 0.00671 0.02309 -0.05358 0.02930 23 3PY -0.01521 -0.00840 -0.01334 0.00546 0.07494 24 3PZ 0.03216 0.00701 0.01205 0.07457 0.03259 25 4XX 0.00549 -0.00123 0.00108 -0.00397 0.00213 26 4YY -0.00120 0.00413 -0.00074 -0.00235 -0.01220 27 4ZZ -0.00333 -0.00633 -0.00121 0.00492 0.00201 28 4XY 0.00146 0.00120 0.00204 -0.00381 0.00061 29 4XZ 0.00088 -0.00059 0.00109 0.00210 -0.00072 30 4YZ 0.00202 0.00009 0.00107 0.00380 0.00285 31 3 C 1S 0.00338 0.02705 -0.00008 0.00108 0.02666 32 2S -0.00573 -0.05463 0.00165 -0.00168 -0.06291 33 2PX 0.02756 -0.02378 0.05384 -0.14843 -0.07354 34 2PY 0.02374 -0.03900 0.01061 -0.03117 0.26785 35 2PZ 0.07848 0.01321 0.02384 0.23027 -0.06603 36 3S -0.01473 -0.07822 -0.00699 -0.01373 -0.08740 37 3PX 0.01388 -0.00671 0.02309 -0.05359 -0.02931 38 3PY 0.01521 -0.00840 0.01335 -0.00548 0.07494 39 3PZ 0.03217 -0.00701 0.01204 0.07457 -0.03259 40 4XX 0.00549 0.00123 0.00108 -0.00397 -0.00213 41 4YY -0.00119 -0.00413 -0.00074 -0.00235 0.01220 42 4ZZ -0.00333 0.00633 -0.00121 0.00492 -0.00201 43 4XY -0.00146 0.00120 -0.00204 0.00381 0.00061 44 4XZ 0.00088 0.00060 0.00109 0.00210 0.00072 45 4YZ -0.00202 0.00008 -0.00107 -0.00380 0.00285 46 4 C 1S 0.00264 -0.02760 -0.00240 -0.00474 0.00868 47 2S -0.00834 0.05880 0.00485 0.00977 -0.02298 48 2PX 0.02553 -0.02540 0.03925 0.00432 -0.08807 49 2PY 0.06126 0.03367 0.00965 0.19371 0.01382 50 2PZ -0.00837 0.04836 0.01800 -0.17666 0.17987 51 3S -0.00205 0.06823 0.00680 0.01263 -0.02899 52 3PX 0.01168 -0.00264 0.02087 -0.00358 -0.02637 53 3PY 0.01739 0.01953 0.00209 0.07022 0.03522 54 3PZ -0.00441 0.01266 0.00707 -0.06670 0.03025 55 4XX 0.00169 -0.00125 0.00048 -0.00201 0.00013 56 4YY -0.00107 -0.00304 0.00031 -0.00312 0.00826 57 4ZZ -0.00047 0.00162 -0.00092 0.00348 -0.00319 58 4XY -0.00028 -0.00283 -0.00068 0.00043 -0.00635 59 4XZ -0.00142 -0.00227 -0.00274 0.00258 0.00098 60 4YZ -0.00131 0.00533 -0.00071 -0.00129 0.01036 61 5 H 1S 0.00457 -0.06595 0.00440 -0.02100 -0.10617 62 2S 0.00668 -0.04509 0.00460 -0.02019 -0.10361 63 6 H 1S 0.00455 0.06595 0.00442 -0.02099 0.10617 64 2S 0.00666 0.04509 0.00462 -0.02018 0.10360 65 7 C 1S -0.01976 0.03907 0.00120 0.00036 -0.01173 66 2S 0.04490 -0.07671 -0.00594 -0.00409 0.01812 67 2PX -0.06118 -0.11937 0.07445 0.03507 -0.00409 68 2PY -0.00031 0.06444 0.00055 0.01627 -0.00910 69 2PZ 0.05037 0.19273 -0.20305 -0.02439 -0.02227 70 3S 0.05323 -0.13101 -0.00424 0.00472 0.08513 71 3PX -0.02733 -0.03241 0.01624 0.01109 -0.00799 72 3PY -0.00925 -0.00143 0.00219 0.00684 0.02886 73 3PZ 0.01710 0.05475 -0.07787 -0.00588 -0.00030 74 4XX -0.00564 0.00750 -0.00365 -0.00229 0.00063 75 4YY 0.00143 -0.00156 0.00209 0.00056 -0.00204 76 4ZZ -0.00053 -0.00159 0.00341 0.00105 -0.00098 77 4XY 0.00290 0.01268 -0.00594 0.00017 0.00031 78 4XZ -0.00216 -0.00508 0.00267 0.00240 -0.00031 79 4YZ -0.00247 -0.02117 0.00407 0.00022 0.00355 80 8 H 1S -0.01760 -0.17742 0.09696 0.00888 0.02031 81 2S -0.02824 -0.13972 0.07201 0.00582 0.01265 82 9 C 1S -0.01974 -0.03907 0.00119 0.00036 0.01173 83 2S 0.04488 0.07673 -0.00591 -0.00409 -0.01813 84 2PX -0.06124 0.11930 0.07450 0.03509 0.00407 85 2PY 0.00028 0.06447 -0.00050 -0.01626 -0.00906 86 2PZ 0.05044 -0.19264 -0.20313 -0.02441 0.02228 87 3S 0.05320 0.13103 -0.00421 0.00473 -0.08514 88 3PX -0.02735 0.03239 0.01625 0.01110 0.00798 89 3PY 0.00924 -0.00142 -0.00218 -0.00685 0.02887 90 3PZ 0.01712 -0.05472 -0.07790 -0.00589 0.00030 91 4XX -0.00564 -0.00750 -0.00365 -0.00229 -0.00063 92 4YY 0.00143 0.00156 0.00209 0.00056 0.00203 93 4ZZ -0.00053 0.00159 0.00341 0.00105 0.00098 94 4XY -0.00290 0.01267 0.00595 -0.00017 0.00031 95 4XZ -0.00216 0.00508 0.00268 0.00240 0.00030 96 4YZ 0.00248 -0.02116 -0.00408 -0.00022 0.00355 97 10 H 1S -0.01767 0.17738 0.09703 0.00890 -0.02030 98 2S -0.02829 0.13968 0.07207 0.00584 -0.01264 99 11 H 1S 0.00527 -0.04744 0.00170 -0.01723 0.14877 100 2S 0.00399 -0.03229 -0.00269 -0.01648 0.15129 101 12 H 1S 0.00525 0.04743 0.00170 -0.01723 -0.14877 102 2S 0.00397 0.03229 -0.00269 -0.01648 -0.15130 103 13 C 1S -0.00078 -0.00722 0.00408 0.00367 0.00875 104 2S 0.00132 0.01265 -0.00954 -0.00881 -0.01490 105 2PX 0.20971 0.00654 0.09190 0.11208 0.02583 106 2PY -0.00035 0.00189 0.02190 -0.13295 0.01533 107 2PZ 0.13920 -0.05267 0.10836 -0.16393 -0.14477 108 3S 0.00479 0.02627 -0.00949 -0.02054 -0.06317 109 3PX 0.09157 -0.00716 0.03530 0.04793 0.00820 110 3PY 0.00055 -0.00938 0.00667 -0.06656 0.03970 111 3PZ 0.06147 -0.01886 0.05195 -0.07196 -0.06738 112 4XX 0.00866 -0.00046 0.00514 -0.00223 -0.00291 113 4YY 0.00004 -0.00202 -0.00104 0.00154 0.00510 114 4ZZ -0.00720 0.00099 -0.00403 0.00299 -0.00019 115 4XY 0.00157 0.00105 0.00049 0.00198 -0.00143 116 4XZ 0.00239 0.00244 0.00065 0.00408 0.00623 117 4YZ 0.00201 -0.00437 0.00163 -0.00189 -0.00696 118 14 H 1S -0.09804 0.04061 -0.06513 0.05052 0.07714 119 2S -0.07762 0.03793 -0.04255 0.04871 0.06554 120 15 H 1S 0.13167 0.00337 0.06572 0.00962 -0.01169 121 2S 0.09847 0.00533 0.05390 0.01197 -0.00672 122 16 C 1S -0.00078 0.00722 0.00408 0.00367 -0.00875 123 2S 0.00132 -0.01265 -0.00954 -0.00881 0.01490 124 2PX 0.20970 -0.00651 0.09192 0.11207 -0.02584 125 2PY 0.00037 0.00189 -0.02190 0.13298 0.01531 126 2PZ 0.13919 0.05269 0.10838 -0.16391 0.14476 127 3S 0.00480 -0.02627 -0.00948 -0.02053 0.06317 128 3PX 0.09156 0.00718 0.03531 0.04793 -0.00821 129 3PY -0.00054 -0.00938 -0.00667 0.06657 0.03969 130 3PZ 0.06147 0.01887 0.05196 -0.07195 0.06738 131 4XX 0.00866 0.00046 0.00514 -0.00223 0.00290 132 4YY 0.00004 0.00202 -0.00104 0.00154 -0.00510 133 4ZZ -0.00720 -0.00100 -0.00403 0.00299 0.00019 134 4XY -0.00157 0.00105 -0.00049 -0.00198 -0.00143 135 4XZ 0.00239 -0.00244 0.00065 0.00408 -0.00623 136 4YZ -0.00201 -0.00437 -0.00163 0.00189 -0.00696 137 17 H 1S -0.09803 -0.04062 -0.06514 0.05051 -0.07713 138 2S -0.07761 -0.03794 -0.04257 0.04870 -0.06553 139 18 H 1S 0.13166 -0.00335 0.06574 0.00962 0.01168 140 2S 0.09847 -0.00531 0.05391 0.01197 0.00672 141 19 O 1S 0.01028 -0.01716 -0.01853 -0.00592 0.00590 142 2S -0.02379 0.03779 0.04255 0.01226 -0.00927 143 2PX 0.12914 0.22477 -0.19744 -0.04914 -0.02977 144 2PY -0.05488 -0.03585 0.03812 -0.01563 0.03588 145 2PZ -0.02743 -0.06194 0.09754 0.02820 -0.03722 146 3S -0.04574 0.08333 0.07702 0.02610 -0.03741 147 3PX 0.06852 0.11873 -0.10828 -0.02768 -0.02346 148 3PY -0.02778 -0.01194 0.01583 -0.01338 0.01959 149 3PZ -0.00903 -0.02663 0.05157 0.01716 -0.02471 150 4XX 0.00431 -0.00124 -0.00751 -0.00016 0.00020 151 4YY -0.00404 -0.00197 0.00336 -0.00144 0.00256 152 4ZZ 0.00297 -0.00339 -0.00022 -0.00108 0.00230 153 4XY 0.00539 0.00937 -0.00787 -0.00224 -0.00096 154 4XZ -0.00456 -0.00008 0.00245 0.00178 -0.00047 155 4YZ 0.00087 -0.00241 0.00407 0.00080 -0.00167 156 20 O 1S 0.01027 0.01717 -0.01852 -0.00591 -0.00589 157 2S -0.02378 -0.03781 0.04254 0.01226 0.00924 158 2PX 0.12924 -0.22464 -0.19754 -0.04916 0.02980 159 2PY 0.05489 -0.03581 -0.03814 0.01562 0.03582 160 2PZ -0.02747 0.06187 0.09755 0.02821 0.03721 161 3S -0.04572 -0.08337 0.07699 0.02609 0.03736 162 3PX 0.06858 -0.11867 -0.10834 -0.02770 0.02348 163 3PY 0.02778 -0.01192 -0.01584 0.01338 0.01956 164 3PZ -0.00904 0.02660 0.05158 0.01717 0.02471 165 4XX 0.00430 0.00124 -0.00751 -0.00016 -0.00020 166 4YY -0.00404 0.00197 0.00337 -0.00144 -0.00256 167 4ZZ 0.00297 0.00340 -0.00022 -0.00108 -0.00230 168 4XY -0.00539 0.00936 0.00787 0.00225 -0.00096 169 4XZ -0.00456 0.00007 0.00245 0.00178 0.00047 170 4YZ -0.00087 -0.00241 -0.00407 -0.00080 -0.00167 171 21 C 1S -0.01424 -0.00001 0.02213 0.00482 0.00000 172 2S 0.02957 0.00002 -0.04355 -0.01006 0.00001 173 2PX -0.14654 -0.00009 0.26766 0.01857 0.00001 174 2PY -0.00005 0.19256 0.00004 0.00001 -0.03018 175 2PZ 0.16279 0.00006 -0.02319 -0.04745 0.00000 176 3S 0.03604 0.00002 -0.06235 -0.01052 0.00001 177 3PX -0.05679 -0.00003 0.09988 0.00634 0.00001 178 3PY -0.00002 0.08481 0.00002 0.00001 -0.00597 179 3PZ 0.06678 0.00002 -0.00882 -0.01646 0.00000 180 4XX 0.00216 0.00000 -0.01172 -0.00167 0.00000 181 4YY -0.01759 -0.00001 0.02779 0.00656 0.00000 182 4ZZ 0.01538 0.00001 -0.01590 -0.00455 0.00000 183 4XY 0.00000 0.00857 0.00000 0.00000 -0.00155 184 4XZ 0.00031 0.00000 -0.00579 0.00232 0.00000 185 4YZ 0.00000 -0.00422 0.00000 0.00000 0.00341 186 22 H 1S 0.03426 0.00003 -0.14782 0.00072 0.00000 187 2S 0.02398 0.00002 -0.10848 0.00332 0.00000 188 23 H 1S 0.12955 0.00005 -0.08181 -0.03915 0.00001 189 2S 0.09072 0.00004 -0.05729 -0.03256 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 1 1 C 1S -0.01886 0.00414 0.00775 -0.00531 -0.00793 2 2S 0.04386 -0.00811 -0.00949 0.01312 0.01959 3 2PX 0.07041 0.00822 0.01642 -0.01404 0.12818 4 2PY 0.18933 -0.11938 -0.00620 -0.00274 -0.08251 5 2PZ -0.12419 0.03039 0.05109 -0.00119 0.01027 6 3S 0.06862 -0.01613 -0.08490 0.02831 0.00542 7 3PX 0.02685 0.01341 0.00882 0.00311 0.07369 8 3PY 0.05034 -0.03669 -0.02488 -0.00254 -0.02835 9 3PZ -0.04607 0.01361 0.05041 -0.00500 0.01503 10 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 11 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 12 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 13 4XY -0.00132 0.00130 -0.00157 0.00125 0.00261 14 4XZ 0.00520 -0.00401 -0.00151 0.00003 -0.00541 15 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 16 2 C 1S 0.00040 -0.00306 0.00570 -0.00694 -0.00639 17 2S -0.00152 0.00761 -0.01715 0.01698 0.01793 18 2PX -0.01288 0.01469 0.06015 -0.02591 0.10672 19 2PY -0.02941 0.03148 -0.12611 0.03708 0.02176 20 2PZ 0.03666 0.02875 0.04277 -0.03901 0.07082 21 3S -0.00560 0.00985 0.02464 0.02034 0.00485 22 3PX 0.01383 0.00445 0.05209 -0.01220 0.05845 23 3PY -0.01081 -0.00059 -0.01706 0.00498 0.00418 24 3PZ -0.01707 0.01245 0.03424 -0.03623 0.05151 25 4XX -0.00089 -0.00260 0.00103 -0.00418 -0.00645 26 4YY 0.00270 -0.00227 0.00597 -0.00112 -0.00453 27 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 28 4XY -0.00422 0.00450 0.00171 -0.00076 0.00246 29 4XZ 0.00120 0.00003 0.00078 -0.00185 -0.00081 30 4YZ 0.01047 -0.00385 0.00075 -0.00121 0.00122 31 3 C 1S 0.00040 -0.00306 -0.00569 0.00694 -0.00639 32 2S -0.00151 0.00762 0.01715 -0.01698 0.01795 33 2PX -0.01287 0.01472 -0.06017 0.02592 0.10672 34 2PY 0.02939 -0.03152 -0.12611 0.03708 -0.02178 35 2PZ 0.03667 0.02876 -0.04280 0.03902 0.07079 36 3S -0.00559 0.00986 -0.02465 -0.02036 0.00486 37 3PX 0.01383 0.00446 -0.05211 0.01221 0.05844 38 3PY 0.01081 0.00059 -0.01707 0.00498 -0.00418 39 3PZ -0.01706 0.01245 -0.03426 0.03625 0.05149 40 4XX -0.00089 -0.00260 -0.00103 0.00418 -0.00645 41 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 42 4ZZ -0.00052 0.00268 0.00612 -0.00420 0.00654 43 4XY 0.00422 -0.00450 0.00171 -0.00076 -0.00246 44 4XZ 0.00120 0.00003 -0.00078 0.00185 -0.00081 45 4YZ -0.01047 0.00385 0.00075 -0.00121 -0.00122 46 4 C 1S -0.01886 0.00413 -0.00775 0.00531 -0.00793 47 2S 0.04386 -0.00811 0.00949 -0.01311 0.01959 48 2PX 0.07045 0.00822 -0.01646 0.01407 0.12817 49 2PY -0.18931 0.11938 -0.00624 -0.00273 0.08253 50 2PZ -0.12423 0.03037 -0.05110 0.00119 0.01027 51 3S 0.06862 -0.01611 0.08489 -0.02831 0.00544 52 3PX 0.02686 0.01341 -0.00884 -0.00309 0.07368 53 3PY -0.05033 0.03668 -0.02489 -0.00254 0.02835 54 3PZ -0.04608 0.01360 -0.05041 0.00500 0.01502 55 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 56 4YY 0.00574 -0.00241 -0.00511 0.00114 -0.00060 57 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 58 4XY 0.00132 -0.00129 -0.00157 0.00125 -0.00261 59 4XZ 0.00520 -0.00401 0.00151 -0.00003 -0.00541 60 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 61 5 H 1S -0.12058 0.04952 0.01525 0.01175 0.01043 62 2S -0.11931 0.04875 0.00095 0.00445 0.01304 63 6 H 1S -0.12059 0.04950 -0.01526 -0.01176 0.01044 64 2S -0.11932 0.04874 -0.00095 -0.00445 0.01305 65 7 C 1S 0.00535 0.01143 -0.01224 -0.01540 -0.00448 66 2S -0.01188 -0.02437 0.02568 0.03479 0.01598 67 2PX -0.06321 -0.11949 -0.09582 -0.08546 -0.14539 68 2PY -0.11729 -0.23046 -0.00452 0.02356 0.18100 69 2PZ -0.02585 -0.04968 -0.04149 0.07334 -0.07954 70 3S -0.02482 -0.04559 0.05276 0.07154 0.00434 71 3PX -0.03415 -0.05476 -0.06072 -0.00089 -0.08095 72 3PY -0.02755 -0.05933 0.01999 0.06543 0.05891 73 3PZ -0.00510 -0.02494 -0.02719 0.00322 -0.06469 74 4XX 0.00330 0.00954 0.00703 0.01075 0.00084 75 4YY -0.00438 -0.00880 -0.00348 -0.01020 0.00549 76 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01067 77 4XY -0.00344 -0.00532 0.00403 -0.00057 0.00014 78 4XZ -0.00492 -0.00892 -0.00345 -0.00606 0.00358 79 4YZ 0.00192 0.00362 0.00541 -0.00106 -0.00792 80 8 H 1S 0.04804 0.08530 0.01208 -0.03997 -0.06525 81 2S 0.05594 0.08497 0.00478 -0.03843 -0.07197 82 9 C 1S 0.00535 0.01143 0.01224 0.01539 -0.00448 83 2S -0.01188 -0.02437 -0.02568 -0.03478 0.01598 84 2PX -0.06322 -0.11948 0.09587 0.08543 -0.14539 85 2PY 0.11729 0.23047 -0.00447 0.02349 -0.18100 86 2PZ -0.02584 -0.04966 0.04152 -0.07336 -0.07952 87 3S -0.02483 -0.04559 -0.05276 -0.07153 0.00433 88 3PX -0.03416 -0.05476 0.06075 0.00087 -0.08093 89 3PY 0.02755 0.05934 0.02000 0.06541 -0.05892 90 3PZ -0.00509 -0.02493 0.02721 -0.00323 -0.06469 91 4XX 0.00330 0.00954 -0.00703 -0.01075 0.00084 92 4YY -0.00438 -0.00880 0.00348 0.01020 0.00548 93 4ZZ 0.00385 0.00627 0.00549 0.00160 -0.01066 94 4XY 0.00344 0.00532 0.00403 -0.00058 -0.00014 95 4XZ -0.00492 -0.00892 0.00345 0.00606 0.00358 96 4YZ -0.00192 -0.00362 0.00541 -0.00105 0.00793 97 10 H 1S 0.04804 0.08530 -0.01206 0.03995 -0.06526 98 2S 0.05594 0.08498 -0.00477 0.03840 -0.07198 99 11 H 1S 0.02108 -0.01893 -0.07140 0.01553 -0.02344 100 2S 0.02026 -0.02650 -0.07457 0.03198 -0.02579 101 12 H 1S 0.02109 -0.01890 0.07141 -0.01553 -0.02342 102 2S 0.02027 -0.02647 0.07458 -0.03198 -0.02577 103 13 C 1S 0.01875 -0.01128 -0.00689 0.00206 -0.00178 104 2S -0.04059 0.02636 0.00956 -0.00664 0.00152 105 2PX 0.08384 -0.07652 -0.16730 0.14291 -0.08436 106 2PY 0.19848 -0.13945 -0.00468 -0.00122 0.06107 107 2PZ -0.12410 0.02476 -0.11381 0.10275 -0.05865 108 3S -0.07966 0.03239 0.06563 -0.00140 0.01410 109 3PX 0.05122 -0.03445 -0.08257 0.05870 -0.04114 110 3PY 0.08016 -0.06423 -0.02463 0.00648 0.03076 111 3PZ -0.05446 0.01566 -0.03583 0.05105 -0.02360 112 4XX 0.00294 -0.00628 -0.00587 0.00631 -0.00833 113 4YY -0.00641 0.00440 -0.00262 0.00034 -0.00195 114 4ZZ 0.00881 -0.00108 0.00715 -0.00654 0.00993 115 4XY -0.00006 -0.00016 -0.00960 0.00887 -0.00010 116 4XZ 0.00390 -0.00251 -0.00326 0.00188 -0.00152 117 4YZ -0.00093 -0.00023 -0.00929 0.00754 -0.00010 118 14 H 1S 0.09374 -0.02346 0.10135 -0.08846 0.06539 119 2S 0.09645 -0.01927 0.09994 -0.08320 0.06322 120 15 H 1S 0.05304 -0.06151 -0.11858 0.10637 -0.05202 121 2S 0.04641 -0.06012 -0.11148 0.10349 -0.05399 122 16 C 1S 0.01875 -0.01128 0.00689 -0.00206 -0.00178 123 2S -0.04059 0.02636 -0.00956 0.00664 0.00151 124 2PX 0.08386 -0.07654 0.16734 -0.14293 -0.08425 125 2PY -0.19846 0.13944 -0.00466 -0.00123 -0.06108 126 2PZ -0.12414 0.02475 0.11383 -0.10277 -0.05860 127 3S -0.07967 0.03238 -0.06563 0.00141 0.01408 128 3PX 0.05123 -0.03446 0.08259 -0.05871 -0.04108 129 3PY -0.08015 0.06422 -0.02462 0.00647 -0.03077 130 3PZ -0.05448 0.01565 0.03583 -0.05105 -0.02358 131 4XX 0.00294 -0.00628 0.00588 -0.00631 -0.00833 132 4YY -0.00641 0.00441 0.00262 -0.00033 -0.00195 133 4ZZ 0.00881 -0.00108 -0.00715 0.00654 0.00992 134 4XY 0.00007 0.00016 -0.00960 0.00887 0.00010 135 4XZ 0.00390 -0.00251 0.00326 -0.00188 -0.00152 136 4YZ 0.00093 0.00023 -0.00929 0.00753 0.00009 137 17 H 1S 0.09376 -0.02345 -0.10137 0.08847 0.06534 138 2S 0.09646 -0.01926 -0.09996 0.08321 0.06317 139 18 H 1S 0.05303 -0.06151 0.11861 -0.10639 -0.05194 140 2S 0.04640 -0.06012 0.11150 -0.10351 -0.05392 141 19 O 1S 0.02073 0.03799 0.01957 0.03006 -0.01776 142 2S -0.04033 -0.07513 -0.03670 -0.06081 0.03510 143 2PX 0.05049 0.09537 -0.08879 0.02275 -0.07143 144 2PY 0.10219 0.19218 0.14286 0.33772 -0.12043 145 2PZ -0.04934 -0.11010 -0.22319 -0.13251 -0.10200 146 3S -0.10028 -0.17951 -0.09449 -0.10693 0.08849 147 3PX 0.03132 0.06237 -0.06562 0.01544 -0.05534 148 3PY 0.06381 0.12125 0.09055 0.22437 -0.07444 149 3PZ -0.02976 -0.06854 -0.14873 -0.09402 -0.06640 150 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 151 4YY 0.00801 0.01402 0.00757 0.01586 -0.00857 152 4ZZ 0.00360 0.00685 0.00645 0.00015 0.00655 153 4XY 0.00077 0.00114 -0.00274 0.00341 0.00057 154 4XZ -0.00198 -0.00374 -0.00015 -0.00069 -0.00437 155 4YZ -0.00086 -0.00260 -0.01084 -0.01030 -0.00481 156 20 O 1S 0.02073 0.03799 -0.01956 -0.03007 -0.01776 157 2S -0.04033 -0.07512 0.03669 0.06083 0.03510 158 2PX 0.05049 0.09537 0.08880 -0.02279 -0.07136 159 2PY -0.10217 -0.19213 0.14280 0.33778 0.12037 160 2PZ -0.04937 -0.11012 0.22323 0.13254 -0.10193 161 3S -0.10028 -0.17951 0.09447 0.10698 0.08850 162 3PX 0.03131 0.06237 0.06563 -0.01547 -0.05530 163 3PY -0.06380 -0.12122 0.09051 0.22440 0.07440 164 3PZ -0.02977 -0.06856 0.14875 0.09403 -0.06636 165 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00656 166 4YY 0.00801 0.01402 -0.00757 -0.01587 -0.00857 167 4ZZ 0.00360 0.00685 -0.00646 -0.00015 0.00655 168 4XY -0.00077 -0.00114 -0.00274 0.00341 -0.00057 169 4XZ -0.00198 -0.00374 0.00015 0.00069 -0.00437 170 4YZ 0.00086 0.00260 -0.01084 -0.01030 0.00481 171 21 C 1S -0.01611 -0.02995 0.00000 0.00001 0.02288 172 2S 0.04092 0.07406 0.00001 -0.00001 -0.05582 173 2PX 0.07059 0.12801 0.00001 -0.00001 -0.03509 174 2PY -0.00001 -0.00001 -0.07713 -0.13500 -0.00001 175 2PZ 0.05923 0.10336 -0.00003 0.00003 0.20384 176 3S 0.04024 0.07740 0.00001 -0.00002 -0.07808 177 3PX 0.02305 0.05228 0.00001 -0.00001 -0.03716 178 3PY 0.00000 0.00000 -0.00728 0.00273 -0.00001 179 3PZ 0.02010 0.02758 0.00000 0.00001 0.05910 180 4XX 0.00215 0.00365 0.00000 0.00000 -0.01381 181 4YY -0.00707 -0.01381 0.00000 0.00000 0.00258 182 4ZZ 0.00453 0.00872 0.00000 0.00000 0.01489 183 4XY 0.00000 0.00000 -0.00318 -0.01642 0.00000 184 4XZ -0.00715 -0.01400 0.00000 0.00000 -0.01269 185 4YZ 0.00000 0.00000 0.01704 0.01359 0.00000 186 22 H 1S -0.03782 -0.06858 0.00001 -0.00001 -0.09776 187 2S -0.04372 -0.07979 0.00001 -0.00001 -0.09746 188 23 H 1S 0.04900 0.09036 -0.00001 0.00002 0.12354 189 2S 0.03185 0.07220 -0.00001 0.00003 0.13817 36 37 38 39 40 O O O O O Eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00562 0.00160 -0.00440 -0.00855 0.00570 2 2S -0.01407 -0.01627 0.01510 0.00723 -0.01367 3 2PX -0.00119 -0.05410 0.01186 0.26888 -0.18952 4 2PY 0.00338 0.01733 0.21747 -0.00210 0.02688 5 2PZ -0.05893 0.19800 0.01169 0.08588 -0.03644 6 3S -0.01900 0.08278 0.00605 0.06364 0.02569 7 3PX -0.01690 -0.00127 0.00418 0.17110 -0.12822 8 3PY 0.00369 0.04636 0.07766 -0.00612 0.05784 9 3PZ -0.01862 0.02451 0.01530 0.04376 -0.05460 10 4XX 0.00034 0.00214 -0.00235 0.00031 -0.00260 11 4YY 0.00066 -0.00099 0.00965 0.00104 -0.00290 12 4ZZ -0.00205 0.00376 -0.00974 -0.00653 0.00803 13 4XY -0.00033 0.00446 -0.00060 0.00713 0.01347 14 4XZ 0.00394 -0.00629 0.00529 -0.00253 0.00677 15 4YZ 0.00523 -0.01617 0.00470 0.00518 0.00061 16 2 C 1S 0.00832 0.00157 0.00140 0.01294 -0.01335 17 2S -0.02230 0.00062 -0.00836 -0.02453 0.02680 18 2PX -0.07225 0.14640 -0.06571 0.10774 -0.26158 19 2PY -0.02891 0.02824 -0.19003 -0.06199 0.08043 20 2PZ 0.07310 -0.21875 -0.01473 0.07732 -0.14971 21 3S -0.00853 -0.04622 0.01564 -0.06978 0.05645 22 3PX -0.03473 0.05224 -0.02139 0.06687 -0.21430 23 3PY -0.00701 -0.02671 -0.05530 -0.06265 0.03309 24 3PZ 0.03583 -0.08815 -0.01113 0.04909 -0.11541 25 4XX 0.00403 0.00652 -0.00653 -0.00236 0.00660 26 4YY 0.00127 -0.00334 0.02105 0.00185 -0.00182 27 4ZZ -0.00331 -0.00152 -0.01063 0.00495 -0.00610 28 4XY -0.00195 0.00373 0.00367 0.00536 -0.00225 29 4XZ 0.00270 -0.00275 0.00449 0.01141 -0.00601 30 4YZ 0.00261 -0.00791 0.00111 0.00085 -0.00136 31 3 C 1S -0.00832 -0.00158 0.00140 0.01294 0.01334 32 2S 0.02230 -0.00062 -0.00835 -0.02454 -0.02676 33 2PX 0.07228 -0.14638 -0.06573 0.10771 0.26168 34 2PY -0.02891 0.02819 0.19003 0.06198 0.08046 35 2PZ -0.07309 0.21877 -0.01469 0.07731 0.14974 36 3S 0.00853 0.04622 0.01566 -0.06981 -0.05654 37 3PX 0.03474 -0.05222 -0.02140 0.06684 0.21434 38 3PY -0.00700 -0.02673 0.05530 0.06266 0.03317 39 3PZ -0.03582 0.08815 -0.01112 0.04910 0.11549 40 4XX -0.00403 -0.00652 -0.00654 -0.00235 -0.00661 41 4YY -0.00127 0.00334 0.02105 0.00185 0.00182 42 4ZZ 0.00331 0.00153 -0.01063 0.00494 0.00609 43 4XY -0.00195 0.00372 -0.00367 -0.00536 -0.00226 44 4XZ -0.00270 0.00275 0.00449 0.01141 0.00599 45 4YZ 0.00261 -0.00791 -0.00110 -0.00084 -0.00136 46 4 C 1S -0.00562 -0.00160 -0.00440 -0.00855 -0.00570 47 2S 0.01407 0.01627 0.01510 0.00723 0.01367 48 2PX 0.00121 0.05411 0.01190 0.26887 0.18917 49 2PY 0.00340 0.01738 -0.21746 0.00212 0.02685 50 2PZ 0.05894 -0.19800 0.01166 0.08587 0.03626 51 3S 0.01900 -0.08278 0.00604 0.06366 -0.02569 52 3PX 0.01691 0.00127 0.00420 0.17109 0.12791 53 3PY 0.00370 0.04637 -0.07765 0.00613 0.05780 54 3PZ 0.01863 -0.02451 0.01529 0.04374 0.05443 55 4XX -0.00034 -0.00214 -0.00235 0.00031 0.00260 56 4YY -0.00066 0.00100 0.00965 0.00104 0.00290 57 4ZZ 0.00205 -0.00376 -0.00974 -0.00653 -0.00803 58 4XY -0.00033 0.00446 0.00060 -0.00713 0.01348 59 4XZ -0.00394 0.00629 0.00529 -0.00253 -0.00678 60 4YZ 0.00522 -0.01617 -0.00470 -0.00518 0.00061 61 5 H 1S -0.04513 0.12966 -0.07677 -0.02526 0.02833 62 2S -0.04294 0.16006 -0.08731 -0.02213 0.04490 63 6 H 1S 0.04514 -0.12965 -0.07678 -0.02526 -0.02835 64 2S 0.04295 -0.16005 -0.08733 -0.02213 -0.04489 65 7 C 1S -0.02810 -0.00911 0.00005 -0.00737 -0.00319 66 2S 0.06339 0.02181 0.00185 0.02130 0.00196 67 2PX 0.06180 0.02464 -0.05205 0.06480 0.06570 68 2PY -0.01672 -0.00569 0.06287 -0.02473 0.00237 69 2PZ 0.04908 0.01979 -0.03169 0.02876 0.08571 70 3S 0.09262 0.02124 0.00418 -0.00228 0.02111 71 3PX 0.07203 0.04390 -0.03753 0.05213 0.05096 72 3PY 0.01199 -0.00501 0.01516 -0.00543 -0.04366 73 3PZ 0.01567 -0.01211 -0.02391 0.01897 0.05118 74 4XX -0.00885 -0.00255 0.00148 -0.01078 0.00785 75 4YY -0.00599 -0.00210 0.00266 0.00081 -0.00127 76 4ZZ 0.01154 0.00354 -0.00436 0.00764 -0.00484 77 4XY -0.01009 -0.00336 -0.00113 -0.00056 -0.00411 78 4XZ -0.00530 -0.00188 0.00245 -0.00767 0.00825 79 4YZ 0.00130 0.00022 -0.00304 0.00174 -0.00644 80 8 H 1S 0.03694 0.00891 -0.02567 0.03207 -0.05693 81 2S 0.01608 -0.01066 -0.03066 0.04244 -0.09856 82 9 C 1S 0.02810 0.00911 0.00006 -0.00738 0.00323 83 2S -0.06339 -0.02181 0.00184 0.02131 -0.00204 84 2PX -0.06179 -0.02464 -0.05207 0.06481 -0.06618 85 2PY -0.01671 -0.00569 -0.06287 0.02473 0.00222 86 2PZ -0.04907 -0.01979 -0.03170 0.02876 -0.08616 87 3S -0.09263 -0.02125 0.00415 -0.00225 -0.02133 88 3PX -0.07203 -0.04390 -0.03755 0.05214 -0.05132 89 3PY 0.01200 -0.00501 -0.01515 0.00543 -0.04381 90 3PZ -0.01567 0.01211 -0.02392 0.01898 -0.05147 91 4XX 0.00885 0.00255 0.00148 -0.01078 -0.00788 92 4YY 0.00599 0.00210 0.00266 0.00081 0.00127 93 4ZZ -0.01154 -0.00354 -0.00436 0.00764 0.00487 94 4XY -0.01009 -0.00336 0.00113 0.00056 -0.00408 95 4XZ 0.00530 0.00188 0.00245 -0.00767 -0.00825 96 4YZ 0.00131 0.00022 0.00304 -0.00174 -0.00642 97 10 H 1S -0.03694 -0.00891 -0.02568 0.03208 0.05699 98 2S -0.01608 0.01067 -0.03066 0.04244 0.09873 99 11 H 1S -0.01496 0.02975 0.15643 0.02271 0.02020 100 2S -0.01825 0.04245 0.17273 0.02417 0.04837 101 12 H 1S 0.01495 -0.02977 0.15642 0.02272 -0.02018 102 2S 0.01824 -0.04246 0.17272 0.02418 -0.04834 103 13 C 1S -0.00464 0.00715 -0.00600 0.00321 0.00758 104 2S 0.00899 -0.01883 0.01693 -0.00825 -0.01057 105 2PX -0.15286 0.11107 0.03085 -0.01510 -0.06447 106 2PY 0.00852 -0.01622 -0.26996 -0.06317 0.01228 107 2PZ -0.00349 -0.21045 -0.02782 -0.04124 -0.04984 108 3S 0.02717 -0.04955 0.00457 -0.01192 -0.08231 109 3PX -0.08214 0.06690 0.02647 -0.01010 -0.03326 110 3PY -0.00286 -0.00699 -0.13436 -0.04401 0.02246 111 3PZ -0.00699 -0.11143 -0.02325 0.00288 -0.01921 112 4XX -0.00659 -0.00251 -0.00613 -0.00782 -0.01452 113 4YY 0.00017 -0.00073 0.01200 0.00201 0.00377 114 4ZZ 0.00370 0.00669 -0.00848 0.00560 0.01197 115 4XY -0.00938 0.00667 -0.00336 -0.00079 -0.00420 116 4XZ -0.00403 0.00619 0.00162 0.00110 0.00055 117 4YZ -0.00064 -0.01335 0.00240 0.00168 -0.00092 118 14 H 1S 0.02889 0.11874 -0.05353 0.01889 0.06559 119 2S 0.02107 0.12423 -0.05984 0.04916 0.10789 120 15 H 1S -0.09801 0.02585 -0.04330 -0.04239 -0.08359 121 2S -0.09491 0.02507 -0.04677 -0.04274 -0.10287 122 16 C 1S 0.00465 -0.00715 -0.00600 0.00321 -0.00761 123 2S -0.00900 0.01882 0.01693 -0.00825 0.01063 124 2PX 0.15285 -0.11108 0.03083 -0.01513 0.06436 125 2PY 0.00851 -0.01628 0.26997 0.06317 0.01228 126 2PZ 0.00348 0.21044 -0.02777 -0.04125 0.04989 127 3S -0.02718 0.04955 0.00458 -0.01194 0.08251 128 3PX 0.08213 -0.06690 0.02645 -0.01011 0.03323 129 3PY -0.00287 -0.00702 0.13437 0.04400 0.02241 130 3PZ 0.00699 0.11142 -0.02322 0.00287 0.01928 131 4XX 0.00659 0.00251 -0.00613 -0.00782 0.01451 132 4YY -0.00017 0.00074 0.01200 0.00201 -0.00377 133 4ZZ -0.00370 -0.00669 -0.00848 0.00560 -0.01196 134 4XY -0.00938 0.00667 0.00336 0.00079 -0.00419 135 4XZ 0.00403 -0.00619 0.00162 0.00110 -0.00056 136 4YZ -0.00064 -0.01335 -0.00240 -0.00168 -0.00092 137 17 H 1S -0.02888 -0.11872 -0.05356 0.01890 -0.06557 138 2S -0.02105 -0.12422 -0.05987 0.04917 -0.10789 139 18 H 1S 0.09800 -0.02586 -0.04328 -0.04241 0.08354 140 2S 0.09491 -0.02507 -0.04675 -0.04276 0.10271 141 19 O 1S 0.01644 0.00227 -0.00292 -0.00340 0.00912 142 2S -0.03497 -0.00674 0.00601 0.00398 -0.02172 143 2PX 0.15357 0.06809 -0.05097 0.14020 -0.09539 144 2PY 0.22689 0.06411 -0.03335 0.02711 -0.02452 145 2PZ 0.26607 0.10492 -0.05281 0.18923 -0.11194 146 3S -0.05340 0.00877 0.01072 0.03365 -0.05325 147 3PX 0.11545 0.05278 -0.03705 0.10661 -0.06908 148 3PY 0.15541 0.04741 -0.02443 0.03023 -0.02290 149 3PZ 0.18570 0.07165 -0.03390 0.12846 -0.08999 150 4XX 0.00406 0.00093 -0.00257 0.00356 0.00380 151 4YY 0.01147 0.00268 -0.00179 0.00220 -0.00203 152 4ZZ -0.00766 -0.00328 0.00291 -0.00935 -0.00004 153 4XY 0.00718 0.00338 -0.00106 0.00469 -0.00350 154 4XZ -0.00203 -0.00108 -0.00090 -0.00013 0.00308 155 4YZ 0.00738 0.00313 -0.00243 0.00626 -0.00413 156 20 O 1S -0.01644 -0.00227 -0.00292 -0.00340 -0.00914 157 2S 0.03498 0.00674 0.00601 0.00398 0.02174 158 2PX -0.15354 -0.06809 -0.05100 0.14022 0.09578 159 2PY 0.22693 0.06413 0.03336 -0.02715 -0.02450 160 2PZ -0.26603 -0.10490 -0.05286 0.18927 0.11249 161 3S 0.05341 -0.00877 0.01072 0.03364 0.05330 162 3PX -0.11543 -0.05278 -0.03706 0.10662 0.06943 163 3PY 0.15544 0.04742 0.02444 -0.03025 -0.02286 164 3PZ -0.18567 -0.07164 -0.03393 0.12848 0.09044 165 4XX -0.00406 -0.00093 -0.00257 0.00356 -0.00381 166 4YY -0.01147 -0.00268 -0.00179 0.00221 0.00203 167 4ZZ 0.00766 0.00328 0.00291 -0.00935 0.00003 168 4XY 0.00718 0.00338 0.00107 -0.00469 -0.00352 169 4XZ 0.00203 0.00108 -0.00090 -0.00013 -0.00308 170 4YZ 0.00738 0.00313 0.00243 -0.00626 -0.00414 171 21 C 1S 0.00000 0.00000 0.00621 -0.00533 0.00001 172 2S 0.00000 0.00000 -0.01557 0.01467 -0.00004 173 2PX -0.00001 0.00000 0.00820 -0.05048 -0.00008 174 2PY -0.10184 -0.01917 -0.00001 0.00001 -0.03316 175 2PZ -0.00002 0.00000 0.06963 -0.11483 -0.00007 176 3S 0.00000 0.00000 -0.01865 0.01754 -0.00005 177 3PX -0.00001 0.00000 -0.00535 -0.01870 0.00004 178 3PY -0.00615 0.00208 0.00000 0.00000 -0.04267 179 3PZ 0.00000 0.00000 0.01476 -0.00288 0.00003 180 4XX 0.00000 0.00000 -0.00654 0.01594 0.00002 181 4YY 0.00000 0.00000 0.00247 -0.00582 -0.00001 182 4ZZ 0.00000 0.00000 0.00532 -0.01158 -0.00001 183 4XY -0.01949 -0.00619 0.00000 0.00000 0.00524 184 4XZ 0.00000 0.00000 -0.00636 0.01628 0.00002 185 4YZ -0.01354 -0.00624 0.00000 0.00000 0.00904 186 22 H 1S 0.00002 0.00000 -0.04781 0.11329 0.00013 187 2S 0.00001 0.00000 -0.05323 0.13725 0.00024 188 23 H 1S -0.00001 0.00000 0.04453 -0.09021 -0.00008 189 2S -0.00001 0.00000 0.05240 -0.13788 -0.00010 41 42 43 44 45 O V V V V Eigenvalues -- -0.19052 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00219 -0.00428 0.00497 -0.02226 -0.02044 2 2S 0.00140 0.01118 -0.00501 0.05013 0.04527 3 2PX -0.15070 -0.16793 -0.23533 -0.01648 0.20727 4 2PY 0.02627 0.03584 0.00130 -0.02030 0.01418 5 2PZ -0.07708 -0.06507 -0.11316 0.04495 0.08046 6 3S -0.00291 0.03431 -0.02698 0.19013 0.19039 7 3PX -0.13421 -0.22115 -0.30301 -0.07391 0.33364 8 3PY 0.02413 0.01848 0.05339 -0.04063 -0.07071 9 3PZ -0.07249 -0.08793 -0.15225 0.11422 0.19128 10 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00383 11 4YY 0.00006 0.00489 0.00189 0.00452 -0.00762 12 4ZZ -0.00357 -0.01288 0.00098 -0.00463 0.00878 13 4XY -0.00618 -0.01706 0.01282 -0.00414 -0.00698 14 4XZ -0.00250 -0.01013 -0.00095 0.00252 0.00479 15 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00501 16 2 C 1S -0.00525 0.02784 -0.01039 -0.02659 -0.00914 17 2S 0.01902 -0.04874 0.04250 0.04839 0.02014 18 2PX 0.04912 0.29135 -0.02478 0.03293 -0.17704 19 2PY -0.00449 -0.09085 0.01662 -0.08389 0.07809 20 2PZ 0.01317 0.17753 0.00094 0.01121 -0.12582 21 3S -0.02441 -0.21192 -0.03644 0.33489 0.05972 22 3PX 0.02198 0.37347 -0.04523 0.01898 -0.16836 23 3PY -0.02785 -0.10328 0.00018 -0.14691 0.16191 24 3PZ 0.03427 0.21153 0.02572 0.06731 -0.27871 25 4XX -0.00181 0.00834 -0.00239 -0.00052 -0.01077 26 4YY 0.00211 0.00243 0.00417 -0.00943 0.00295 27 4ZZ -0.00324 -0.00201 -0.00511 0.00484 0.00555 28 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00761 29 4XZ -0.01063 -0.00181 -0.02051 -0.00521 0.01015 30 4YZ 0.00187 -0.00214 0.00100 -0.00182 0.00536 31 3 C 1S -0.00529 0.02783 0.01042 -0.02659 0.00914 32 2S 0.01909 -0.04869 -0.04255 0.04839 -0.02013 33 2PX 0.04852 0.29128 0.02510 0.03290 0.17706 34 2PY 0.00430 0.09085 0.01673 0.08388 0.07815 35 2PZ 0.01281 0.17751 -0.00075 0.01120 0.12587 36 3S -0.02428 -0.21203 0.03619 0.33489 -0.05965 37 3PX 0.02145 0.37340 0.04569 0.01895 0.16840 38 3PY 0.02779 0.10332 0.00032 0.14690 0.16206 39 3PZ 0.03399 0.21154 -0.02546 0.06730 0.27878 40 4XX -0.00179 0.00834 0.00240 -0.00052 0.01077 41 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00296 42 4ZZ -0.00325 -0.00201 0.00511 0.00484 -0.00554 43 4XY -0.00073 0.00666 -0.00008 0.00460 0.00762 44 4XZ -0.01065 -0.00183 0.02051 -0.00521 -0.01015 45 4YZ -0.00187 0.00214 0.00101 0.00181 0.00536 46 4 C 1S -0.00218 -0.00427 -0.00497 -0.02227 0.02042 47 2S 0.00136 0.01118 0.00502 0.05014 -0.04524 48 2PX -0.15115 -0.16814 0.23515 -0.01646 -0.20732 49 2PY -0.02635 -0.03586 0.00128 0.02029 0.01418 50 2PZ -0.07718 -0.06517 0.11309 0.04496 -0.08042 51 3S -0.00284 0.03433 0.02704 0.19015 -0.19016 52 3PX -0.13453 -0.22141 0.30275 -0.07388 -0.33372 53 3PY -0.02428 -0.01855 0.05340 0.04062 -0.07068 54 3PZ -0.07264 -0.08808 0.15216 0.11424 -0.19120 55 4XX 0.00035 0.00747 0.00040 -0.00270 0.00383 56 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 57 4ZZ -0.00355 -0.01288 -0.00099 -0.00463 -0.00879 58 4XY 0.00615 0.01705 0.01284 0.00414 -0.00698 59 4XZ -0.00249 -0.01013 0.00094 0.00252 -0.00479 60 4YZ 0.00165 0.00152 0.00534 -0.00837 -0.00501 61 5 H 1S -0.00756 -0.01417 0.01208 -0.03186 -0.00849 62 2S 0.00216 -0.06327 0.04532 -0.35475 -0.11122 63 6 H 1S -0.00750 -0.01415 -0.01209 -0.03186 0.00847 64 2S 0.00227 -0.06322 -0.04541 -0.35476 0.11089 65 7 C 1S 0.01540 -0.01255 0.04274 -0.03552 0.05561 66 2S -0.03325 0.03738 -0.09864 0.06353 -0.11709 67 2PX -0.21264 0.14650 -0.24250 0.04332 -0.03571 68 2PY 0.06650 -0.02708 0.07026 -0.09703 0.10482 69 2PZ -0.19744 0.09834 -0.23156 -0.07922 -0.06539 70 3S -0.09782 0.00913 -0.17563 0.51315 -0.46459 71 3PX -0.16609 0.16587 -0.37675 0.06515 -0.12666 72 3PY 0.06753 -0.00723 0.21105 -0.23041 0.23584 73 3PZ -0.13182 0.10729 -0.15608 -0.15867 0.12291 74 4XX -0.01090 -0.00742 0.00214 -0.00634 0.01313 75 4YY -0.00048 0.00140 0.00199 0.00073 -0.00058 76 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 77 4XY -0.01253 0.01299 0.01124 0.00282 -0.00084 78 4XZ -0.00001 -0.01007 -0.00280 0.00198 -0.00468 79 4YZ -0.01077 0.01228 0.01049 -0.00173 -0.00008 80 8 H 1S 0.02337 0.03615 0.06706 -0.00914 0.03291 81 2S 0.06042 0.08337 0.30332 -0.61201 0.55381 82 9 C 1S 0.01540 -0.01250 -0.04277 -0.03551 -0.05561 83 2S -0.03326 0.03727 0.09870 0.06351 0.11708 84 2PX -0.21248 0.14621 0.24266 0.04330 0.03576 85 2PY -0.06647 0.02698 0.07026 0.09702 0.10481 86 2PZ -0.19724 0.09807 0.23167 -0.07924 0.06537 87 3S -0.09782 0.00900 0.17570 0.51315 0.46450 88 3PX -0.16597 0.16547 0.37694 0.06510 0.12682 89 3PY -0.06741 0.00698 0.21104 0.23036 0.23579 90 3PZ -0.13169 0.10715 0.15621 -0.15867 -0.12296 91 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01313 92 4YY -0.00048 0.00140 -0.00199 0.00073 0.00058 93 4ZZ 0.01340 -0.00071 -0.00930 -0.00030 -0.00214 94 4XY 0.01254 -0.01300 0.01123 -0.00282 -0.00085 95 4XZ 0.00001 -0.01008 0.00279 0.00198 0.00467 96 4YZ 0.01079 -0.01229 0.01048 0.00173 -0.00007 97 10 H 1S 0.02325 0.03623 -0.06703 -0.00914 -0.03291 98 2S 0.06020 0.08372 -0.30326 -0.61193 -0.55384 99 11 H 1S 0.01002 0.01405 -0.01525 -0.03105 -0.01496 100 2S 0.00745 0.06147 -0.01898 -0.43942 -0.14717 101 12 H 1S 0.01007 0.01404 0.01526 -0.03105 0.01494 102 2S 0.00756 0.06144 0.01900 -0.43942 0.14694 103 13 C 1S -0.01254 -0.00844 0.01422 -0.05479 -0.02468 104 2S 0.02811 0.02009 -0.02699 0.07344 0.02679 105 2PX -0.04454 -0.00880 0.03098 0.02566 -0.01202 106 2PY 0.00136 -0.02692 -0.02456 0.06471 0.06937 107 2PZ 0.02167 0.03618 -0.04193 -0.12766 -0.00594 108 3S 0.08943 0.04318 -0.14074 0.81085 0.42666 109 3PX -0.00906 -0.01206 0.00958 0.07738 0.03854 110 3PY 0.02197 -0.01264 -0.05870 0.21438 0.15340 111 3PZ 0.02242 0.05439 -0.04666 -0.32516 -0.01129 112 4XX -0.00534 -0.01872 0.00158 -0.00644 -0.01585 113 4YY 0.00279 0.00610 -0.00038 0.00135 0.00291 114 4ZZ 0.00247 0.01172 0.00115 -0.00734 0.00782 115 4XY -0.00044 0.00090 0.00141 -0.00219 0.00003 116 4XZ -0.00228 0.00405 0.00232 -0.00375 0.00002 117 4YZ 0.00074 0.00588 -0.00173 0.00940 0.00333 118 14 H 1S 0.00760 0.02714 0.00750 -0.03821 0.02884 119 2S -0.00177 0.12740 0.03833 -0.80722 -0.15976 120 15 H 1S -0.02460 -0.05664 0.00834 -0.01520 -0.06046 121 2S -0.07214 -0.17615 0.08789 -0.38034 -0.35292 122 16 C 1S -0.01252 -0.00843 -0.01423 -0.05479 0.02469 123 2S 0.02809 0.02006 0.02701 0.07344 -0.02679 124 2PX -0.04468 -0.00878 -0.03097 0.02566 0.01197 125 2PY -0.00140 0.02694 -0.02454 -0.06470 0.06937 126 2PZ 0.02155 0.03613 0.04197 -0.12766 0.00594 127 3S 0.08921 0.04305 0.14080 0.81086 -0.42676 128 3PX -0.00912 -0.01204 -0.00957 0.07742 -0.03870 129 3PY -0.02203 0.01267 -0.05869 -0.21437 0.15345 130 3PZ 0.02237 0.05434 0.04672 -0.32517 0.01129 131 4XX -0.00537 -0.01872 -0.00160 -0.00644 0.01585 132 4YY 0.00279 0.00610 0.00038 0.00135 -0.00291 133 4ZZ 0.00250 0.01172 -0.00114 -0.00734 -0.00782 134 4XY 0.00045 -0.00090 0.00141 0.00219 0.00004 135 4XZ -0.00228 0.00405 -0.00231 -0.00375 -0.00002 136 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00333 137 17 H 1S 0.00776 0.02716 -0.00747 -0.03821 -0.02886 138 2S -0.00152 0.12744 -0.03818 -0.80724 0.15975 139 18 H 1S -0.02478 -0.05664 -0.00841 -0.01521 0.06048 140 2S -0.07237 -0.17610 -0.08813 -0.38036 0.35312 141 19 O 1S -0.00443 -0.00329 -0.01725 0.00686 -0.04750 142 2S 0.00539 0.00136 0.03497 -0.00027 0.08541 143 2PX 0.15729 -0.03352 0.06696 -0.00119 -0.01755 144 2PY -0.01651 0.00728 0.04077 -0.00029 0.07654 145 2PZ 0.22779 -0.08496 0.07223 0.02207 0.01641 146 3S 0.01807 0.05569 0.11889 -0.09213 0.47757 147 3PX 0.13757 -0.02803 0.04512 -0.01875 -0.09596 148 3PY -0.02173 0.02278 0.03196 0.02890 0.13526 149 3PZ 0.18742 -0.09196 0.10360 0.03329 0.01802 150 4XX -0.00402 0.00162 -0.01856 0.00836 -0.02608 151 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 152 4ZZ -0.00013 -0.00502 0.00518 0.00616 -0.01171 153 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00240 154 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00577 155 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00049 156 20 O 1S -0.00441 -0.00331 0.01724 0.00686 0.04748 157 2S 0.00533 0.00140 -0.03496 -0.00025 -0.08539 158 2PX 0.15707 -0.03342 -0.06698 -0.00118 0.01761 159 2PY 0.01653 -0.00732 0.04077 0.00028 0.07654 160 2PZ 0.22753 -0.08486 -0.07230 0.02209 -0.01644 161 3S 0.01795 0.05581 -0.11881 -0.09207 -0.47737 162 3PX 0.13741 -0.02797 -0.04514 -0.01875 0.09605 163 3PY 0.02175 -0.02280 0.03195 -0.02891 0.13522 164 3PZ 0.18722 -0.09183 -0.10368 0.03330 -0.01808 165 4XX -0.00401 0.00160 0.01856 0.00835 0.02608 166 4YY -0.00254 -0.00198 0.00010 0.00586 0.00079 167 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01171 168 4XY -0.00710 -0.00057 0.00178 0.00426 -0.00240 169 4XZ 0.00124 0.00053 -0.00291 -0.00252 -0.00577 170 4YZ -0.00379 -0.00122 0.00134 -0.00270 -0.00049 171 21 C 1S 0.01259 -0.00371 0.00000 -0.02420 -0.00001 172 2S -0.03916 0.00991 0.00001 0.04995 0.00001 173 2PX -0.06703 -0.00601 0.00000 0.00156 -0.00002 174 2PY 0.00004 -0.00006 0.11145 -0.00002 0.23887 175 2PZ -0.05253 -0.01233 0.00000 0.01880 0.00001 176 3S -0.04481 0.01626 0.00001 0.26740 0.00008 177 3PX 0.03407 -0.01237 -0.00001 -0.04383 -0.00006 178 3PY 0.00005 -0.00010 0.17670 -0.00004 0.61364 179 3PZ 0.02466 0.02001 0.00003 0.07383 0.00005 180 4XX 0.01672 -0.00258 0.00000 -0.00503 0.00000 181 4YY -0.00645 0.00085 0.00000 -0.00201 0.00000 182 4ZZ -0.00609 -0.00135 0.00000 -0.00245 0.00000 183 4XY -0.00001 0.00001 -0.01134 0.00000 -0.01855 184 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 185 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00613 186 22 H 1S 0.10157 -0.00931 0.00000 -0.00453 0.00000 187 2S 0.20300 -0.04208 -0.00001 -0.11440 -0.00008 188 23 H 1S -0.06859 0.00370 0.00000 -0.01650 0.00001 189 2S -0.08051 0.00137 -0.00002 -0.25696 -0.00005 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11966 0.13058 0.13383 0.14567 1 1 C 1S -0.01382 0.03206 0.02476 -0.00695 -0.00056 2 2S 0.02302 -0.05365 -0.02325 0.00430 -0.01580 3 2PX -0.05345 0.07396 0.01660 0.10048 -0.15145 4 2PY -0.00398 0.07118 0.06043 -0.03908 -0.03838 5 2PZ 0.02442 -0.10531 -0.09649 0.08506 -0.01517 6 3S 0.16810 -0.61255 -0.45495 0.15555 0.26846 7 3PX -0.08521 0.08286 0.08798 0.10820 -0.25755 8 3PY -0.04181 0.22515 0.11322 0.09495 0.04998 9 3PZ 0.04902 -0.22024 -0.18106 0.22144 -0.04468 10 4XX -0.00471 0.00251 0.00057 -0.00572 -0.00037 11 4YY 0.00298 -0.00255 0.00086 0.00496 0.00778 12 4ZZ -0.00339 0.00061 0.00590 -0.00181 -0.00591 13 4XY -0.00455 0.00162 0.00314 -0.00428 0.00404 14 4XZ -0.00051 -0.00226 -0.00385 0.00438 -0.00349 15 4YZ 0.00342 -0.00884 -0.01198 -0.00337 0.00295 16 2 C 1S 0.00073 0.01271 0.02934 -0.03311 -0.00925 17 2S -0.00706 -0.02570 -0.04277 0.04901 0.01061 18 2PX -0.00275 0.05738 0.02776 -0.10621 0.09215 19 2PY -0.03237 0.05327 0.09086 -0.11853 -0.12976 20 2PZ 0.02940 0.00671 0.00143 -0.06318 0.06818 21 3S 0.03738 -0.13506 -0.42112 0.60971 0.21396 22 3PX 0.10420 0.09747 0.04138 -0.20841 0.16331 23 3PY -0.12199 0.17204 0.28533 -0.36164 -0.41645 24 3PZ 0.08979 0.14255 0.09923 0.05633 0.06578 25 4XX -0.00616 -0.00254 -0.00028 -0.01177 0.00480 26 4YY 0.00152 0.00837 0.01058 0.00098 -0.00370 27 4ZZ 0.00385 -0.00194 -0.00336 0.00411 -0.00137 28 4XY -0.00611 -0.00278 -0.00005 0.00301 -0.01106 29 4XZ 0.00073 0.00457 0.00074 -0.00075 -0.00220 30 4YZ -0.00885 0.00204 0.00200 -0.00261 -0.00308 31 3 C 1S 0.00073 0.01271 0.02933 0.03312 0.00926 32 2S -0.00705 -0.02570 -0.04275 -0.04902 -0.01062 33 2PX -0.00281 0.05741 0.02773 0.10624 -0.09216 34 2PY 0.03234 -0.05325 -0.09083 -0.11856 -0.12975 35 2PZ 0.02936 0.00672 0.00139 0.06318 -0.06819 36 3S 0.03735 -0.13511 -0.42090 -0.60994 -0.21402 37 3PX 0.10412 0.09751 0.04132 0.20849 -0.16332 38 3PY 0.12195 -0.17201 -0.28524 -0.36175 -0.41643 39 3PZ 0.08973 0.14258 0.09923 -0.05629 -0.06585 40 4XX -0.00616 -0.00254 -0.00028 0.01177 -0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00097 0.00369 42 4ZZ 0.00386 -0.00194 -0.00336 -0.00411 0.00137 43 4XY 0.00611 0.00277 0.00005 0.00301 -0.01106 44 4XZ 0.00073 0.00457 0.00074 0.00075 0.00220 45 4YZ 0.00885 -0.00204 -0.00200 -0.00261 -0.00308 46 4 C 1S -0.01383 0.03206 0.02476 0.00696 0.00054 47 2S 0.02303 -0.05366 -0.02325 -0.00431 0.01582 48 2PX -0.05339 0.07396 0.01666 -0.10046 0.15144 49 2PY 0.00397 -0.07116 -0.06041 -0.03911 -0.03832 50 2PZ 0.02444 -0.10533 -0.09646 -0.08511 0.01522 51 3S 0.16815 -0.61261 -0.45491 -0.15577 -0.26813 52 3PX -0.08511 0.08287 0.08805 -0.10818 0.25751 53 3PY 0.04181 -0.22513 -0.11320 0.09490 0.05013 54 3PZ 0.04907 -0.22032 -0.18095 -0.22150 0.04478 55 4XX -0.00472 0.00251 0.00057 0.00572 0.00037 56 4YY 0.00298 -0.00255 0.00086 -0.00496 -0.00778 57 4ZZ -0.00339 0.00061 0.00590 0.00181 0.00591 58 4XY 0.00455 -0.00162 -0.00314 -0.00428 0.00404 59 4XZ -0.00051 -0.00226 -0.00385 -0.00438 0.00349 60 4YZ -0.00342 0.00883 0.01199 -0.00337 0.00295 61 5 H 1S -0.01648 0.02478 0.05260 -0.01454 0.00737 62 2S -0.24867 0.75340 0.57832 -0.20824 -0.19675 63 6 H 1S -0.01648 0.02478 0.05259 0.01457 -0.00740 64 2S -0.24870 0.75346 0.57821 0.20850 0.19638 65 7 C 1S 0.01701 -0.01316 -0.02090 -0.03534 -0.01289 66 2S -0.05187 -0.00330 0.05864 0.04741 0.00548 67 2PX 0.07319 0.07869 -0.02213 -0.07283 0.23355 68 2PY -0.01141 -0.06190 -0.03945 -0.01372 0.04606 69 2PZ -0.13405 -0.06385 -0.05427 -0.17414 0.03260 70 3S -0.07517 0.37143 0.28515 0.59103 0.34551 71 3PX 0.28635 0.09069 0.03610 0.03201 0.45472 72 3PY 0.05789 -0.19984 -0.14679 -0.06460 0.27757 73 3PZ -0.28784 -0.14004 -0.10148 -0.54845 -0.03755 74 4XX 0.00935 0.00469 -0.00385 -0.00530 -0.00113 75 4YY -0.01160 -0.00397 0.00450 -0.00683 -0.00836 76 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00141 77 4XY 0.01160 0.00848 0.00100 0.00189 -0.01042 78 4XZ -0.01183 -0.00135 0.00165 0.00686 -0.00628 79 4YZ -0.01586 -0.00298 -0.00351 0.00923 0.00109 80 8 H 1S -0.03778 -0.02222 -0.01706 -0.00600 0.02942 81 2S -0.34366 -0.46923 -0.37495 -0.74650 -0.07251 82 9 C 1S 0.01703 -0.01317 -0.02092 0.03533 0.01290 83 2S -0.05192 -0.00328 0.05865 -0.04739 -0.00550 84 2PX 0.07320 0.07867 -0.02221 0.07285 -0.23359 85 2PY 0.01139 0.06194 0.03948 -0.01373 0.04604 86 2PZ -0.13407 -0.06384 -0.05433 0.17412 -0.03255 87 3S -0.07532 0.37155 0.28533 -0.59090 -0.34560 88 3PX 0.28632 0.09067 0.03601 -0.03195 -0.45483 89 3PY -0.05794 0.19992 0.14691 -0.06460 0.27755 90 3PZ -0.28779 -0.14006 -0.10166 0.54842 0.03770 91 4XX 0.00935 0.00469 -0.00385 0.00530 0.00113 92 4YY -0.01160 -0.00397 0.00450 0.00683 0.00836 93 4ZZ -0.00143 -0.00129 -0.00116 -0.00194 0.00141 94 4XY -0.01160 -0.00848 -0.00101 0.00189 -0.01041 95 4XZ -0.01184 -0.00135 0.00166 -0.00686 0.00628 96 4YZ 0.01586 0.00298 0.00351 0.00923 0.00109 97 10 H 1S -0.03776 -0.02223 -0.01707 0.00599 -0.02942 98 2S -0.34346 -0.46935 -0.37524 0.74635 0.07272 99 11 H 1S 0.00517 0.02757 0.03574 -0.00926 0.03400 100 2S -0.10584 0.34555 0.59658 0.69750 0.59354 101 12 H 1S 0.00516 0.02757 0.03574 0.00928 -0.03402 102 2S -0.10591 0.34557 0.59680 -0.69722 -0.59360 103 13 C 1S 0.03719 -0.00445 -0.00014 0.05303 -0.02589 104 2S -0.04923 -0.01088 -0.00890 -0.03704 0.04199 105 2PX -0.17727 -0.00090 -0.01684 -0.01343 -0.01041 106 2PY -0.03666 0.02101 0.01264 -0.02200 -0.05923 107 2PZ -0.04589 -0.09442 -0.03334 0.12572 -0.01920 108 3S -0.60869 0.20218 0.10636 -1.06615 0.28405 109 3PX -0.50179 -0.04399 -0.02171 -0.03295 0.03854 110 3PY -0.19714 0.09723 0.09891 0.15696 -0.09420 111 3PZ -0.14723 -0.25353 -0.09441 0.36937 -0.11254 112 4XX 0.01385 -0.00187 -0.00191 -0.00088 0.00496 113 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01002 114 4ZZ -0.00322 0.00172 0.00366 0.00710 -0.00089 115 4XY 0.01042 0.00389 0.00526 0.00117 -0.00028 116 4XZ 0.00728 -0.00488 -0.00346 0.00107 -0.00276 117 4YZ 0.00676 0.00113 -0.00426 0.00405 -0.00401 118 14 H 1S -0.03527 -0.01133 0.00884 0.01976 -0.00600 119 2S -0.07443 -0.38631 -0.13315 0.74421 -0.17944 120 15 H 1S 0.07123 0.00058 -0.00345 -0.00930 0.01437 121 2S 1.01690 0.05259 0.03057 0.22166 -0.01438 122 16 C 1S 0.03718 -0.00444 -0.00011 -0.05304 0.02588 123 2S -0.04921 -0.01089 -0.00893 0.03704 -0.04198 124 2PX -0.17728 -0.00089 -0.01684 0.01344 0.01036 125 2PY 0.03662 -0.02100 -0.01263 -0.02200 -0.05922 126 2PZ -0.04590 -0.09441 -0.03328 -0.12574 0.01920 127 3S -0.60857 0.20201 0.10585 1.06632 -0.28407 128 3PX -0.50179 -0.04398 -0.02172 0.03294 -0.03865 129 3PY 0.19700 -0.09722 -0.09897 0.15691 -0.09420 130 3PZ -0.14724 -0.25351 -0.09424 -0.36942 0.11256 131 4XX 0.01384 -0.00187 -0.00191 0.00087 -0.00496 132 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01002 133 4ZZ -0.00322 0.00172 0.00367 -0.00710 0.00089 134 4XY -0.01042 -0.00389 -0.00526 0.00117 -0.00028 135 4XZ 0.00728 -0.00488 -0.00346 -0.00107 0.00277 136 4YZ -0.00676 -0.00113 0.00426 0.00406 -0.00401 137 17 H 1S -0.03526 -0.01134 0.00885 -0.01976 0.00599 138 2S -0.07450 -0.38622 -0.13281 -0.74435 0.17941 139 18 H 1S 0.07120 0.00059 -0.00345 0.00930 -0.01436 140 2S 1.01676 0.05266 0.03068 -0.22174 0.01456 141 19 O 1S -0.03292 0.00748 0.00925 -0.00800 -0.05794 142 2S 0.05656 -0.01015 0.00262 0.00241 0.07429 143 2PX 0.12576 0.01539 0.02866 -0.00989 -0.13115 144 2PY 0.04960 -0.00427 -0.01261 -0.00671 0.06190 145 2PZ -0.06870 -0.01379 0.01908 0.07477 -0.03525 146 3S 0.38810 -0.12534 -0.13501 0.15740 0.76428 147 3PX 0.19662 -0.02367 0.07921 0.00786 -0.18151 148 3PY 0.11231 -0.04961 -0.01408 0.04135 0.18695 149 3PZ -0.12236 0.03476 0.01690 0.09062 -0.05698 150 4XX -0.01110 -0.00457 0.01304 -0.00731 -0.02296 151 4YY -0.00518 -0.00069 0.00834 -0.00478 -0.01415 152 4ZZ -0.00699 0.00600 0.00610 0.00119 -0.02700 153 4XY 0.00013 -0.00287 -0.00520 0.00271 -0.00142 154 4XZ -0.00288 0.00842 -0.00776 -0.00385 0.00706 155 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 156 20 O 1S -0.03294 0.00750 0.00927 0.00800 0.05795 157 2S 0.05659 -0.01017 0.00259 -0.00241 -0.07432 158 2PX 0.12575 0.01541 0.02870 0.00992 0.13114 159 2PY -0.04963 0.00429 0.01263 -0.00669 0.06195 160 2PZ -0.06871 -0.01379 0.01912 -0.07477 0.03528 161 3S 0.38828 -0.12552 -0.13519 -0.15746 -0.76447 162 3PX 0.19658 -0.02363 0.07927 -0.00782 0.18148 163 3PY -0.11234 0.04966 0.01413 0.04139 0.18706 164 3PZ -0.12237 0.03476 0.01695 -0.09063 0.05705 165 4XX -0.01111 -0.00457 0.01304 0.00731 0.02296 166 4YY -0.00518 -0.00069 0.00834 0.00479 0.01415 167 4ZZ -0.00699 0.00600 0.00611 -0.00119 0.02700 168 4XY -0.00013 0.00287 0.00520 0.00271 -0.00141 169 4XZ -0.00288 0.00842 -0.00777 0.00385 -0.00705 170 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 171 21 C 1S -0.00316 0.05427 -0.10123 -0.00002 0.00000 172 2S 0.00895 -0.08097 0.16327 0.00004 0.00000 173 2PX -0.02711 0.21288 -0.19171 -0.00003 0.00003 174 2PY -0.00004 0.00005 0.00004 0.06786 0.30592 175 2PZ 0.00866 -0.11617 0.03260 0.00000 -0.00002 176 3S 0.06195 -0.97829 1.52621 0.00032 -0.00001 177 3PX -0.06519 0.63870 -0.48912 -0.00007 0.00007 178 3PY -0.00012 0.00013 0.00010 0.13628 0.81915 179 3PZ 0.00310 -0.33943 0.10246 0.00001 -0.00006 180 4XX 0.00534 0.00213 -0.00664 0.00000 0.00000 181 4YY -0.00963 -0.00042 -0.00381 0.00000 0.00000 182 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 -0.00363 -0.01786 184 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00546 0.01540 186 22 H 1S 0.01688 0.04023 -0.03994 -0.00001 -0.00001 187 2S -0.05526 0.79019 -1.13744 -0.00022 -0.00002 188 23 H 1S 0.02152 0.03789 -0.05358 -0.00001 0.00001 189 2S -0.02149 1.01241 -0.97484 -0.00018 0.00015 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01638 0.04663 -0.02166 0.03045 0.01230 2 2S 0.01240 -0.06371 0.03370 -0.05119 0.02410 3 2PX -0.00405 0.02735 0.01577 -0.00051 0.03377 4 2PY -0.03525 0.05576 -0.03171 0.05933 0.03638 5 2PZ 0.00914 -0.08513 0.00801 -0.01686 -0.08870 6 3S 0.32955 -0.90847 0.32194 -0.52043 -0.33677 7 3PX -0.03705 0.13771 0.00774 -0.02152 0.08920 8 3PY -0.18545 0.00767 -0.13117 0.27124 0.13038 9 3PZ 0.03146 -0.32734 -0.01872 -0.02344 -0.14678 10 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 11 4YY 0.00075 -0.00015 0.00345 -0.00457 0.00515 12 4ZZ -0.00531 0.00328 -0.00519 0.00215 0.00789 13 4XY -0.00299 -0.00103 0.00294 -0.00875 0.00001 14 4XZ 0.00500 -0.00126 0.00382 -0.00319 -0.00111 15 4YZ -0.00219 0.00103 0.00154 0.00329 -0.00655 16 2 C 1S 0.03874 0.02865 0.04016 -0.07656 -0.01476 17 2S -0.06678 -0.02469 -0.04738 0.08630 0.03577 18 2PX 0.03500 0.03411 -0.03622 0.11278 0.00570 19 2PY 0.03049 0.14311 0.00847 -0.06733 -0.00103 20 2PZ 0.03283 0.05729 0.03562 -0.03703 -0.02023 21 3S -0.55894 -0.61075 -0.70205 1.35245 0.17858 22 3PX 0.14145 0.00660 -0.14226 0.28873 0.01981 23 3PY 0.20842 0.38629 -0.01336 -0.23084 -0.04166 24 3PZ 0.02797 0.27395 0.09449 -0.10206 -0.03392 25 4XX 0.00245 0.00113 0.00290 -0.00415 -0.01037 26 4YY -0.00340 0.00825 -0.00323 -0.00281 0.00551 27 4ZZ 0.00726 -0.00251 0.00818 -0.00836 0.00292 28 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 29 4XZ -0.00003 0.00373 -0.00169 0.00431 -0.00254 30 4YZ -0.00441 -0.00873 -0.00159 0.00135 0.00440 31 3 C 1S 0.03875 -0.02860 0.04017 -0.07656 -0.01476 32 2S -0.06678 0.02463 -0.04739 0.08630 0.03576 33 2PX 0.03504 -0.03419 -0.03620 0.11278 0.00568 34 2PY -0.03047 0.14309 -0.00854 0.06739 0.00100 35 2PZ 0.03285 -0.05724 0.03566 -0.03704 -0.02027 36 3S -0.55898 0.60990 -0.70236 1.35261 0.17865 37 3PX 0.14158 -0.00685 -0.14224 0.28876 0.01983 38 3PY -0.20841 0.38627 0.01322 0.23097 0.04150 39 3PZ 0.02796 -0.27384 0.09464 -0.10216 -0.03400 40 4XX 0.00245 -0.00113 0.00290 -0.00415 -0.01038 41 4YY -0.00340 -0.00825 -0.00322 -0.00281 0.00551 42 4ZZ 0.00726 0.00251 0.00818 -0.00836 0.00292 43 4XY 0.00531 0.00537 0.00067 0.00396 0.00650 44 4XZ -0.00004 -0.00373 -0.00169 0.00430 -0.00254 45 4YZ 0.00441 -0.00873 0.00160 -0.00135 -0.00440 46 4 C 1S -0.01638 -0.04666 -0.02163 0.03044 0.01228 47 2S 0.01240 0.06375 0.03365 -0.05117 0.02413 48 2PX -0.00409 -0.02735 0.01577 -0.00052 0.03379 49 2PY 0.03525 0.05580 0.03169 -0.05931 -0.03637 50 2PZ 0.00913 0.08517 0.00796 -0.01684 -0.08869 51 3S 0.32958 0.90892 0.32146 -0.52010 -0.33659 52 3PX -0.03715 -0.13772 0.00780 -0.02155 0.08919 53 3PY 0.18546 0.00781 0.13112 -0.27123 -0.13033 54 3PZ 0.03145 0.32736 -0.01896 -0.02337 -0.14665 55 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 56 4YY 0.00075 0.00015 0.00345 -0.00456 0.00514 57 4ZZ -0.00532 -0.00328 -0.00519 0.00215 0.00789 58 4XY 0.00299 -0.00103 -0.00294 0.00875 -0.00001 59 4XZ 0.00500 0.00127 0.00382 -0.00319 -0.00111 60 4YZ 0.00219 0.00103 -0.00154 -0.00329 0.00655 61 5 H 1S -0.01828 0.02214 -0.02948 0.00959 0.03451 62 2S -0.27525 0.76863 -0.23482 0.42951 0.44780 63 6 H 1S -0.01828 -0.02217 -0.02946 0.00958 0.03450 64 2S -0.27529 -0.76902 -0.23432 0.42925 0.44761 65 7 C 1S -0.02120 -0.02740 0.02074 -0.01730 0.04300 66 2S 0.02515 0.04255 -0.03568 0.03953 -0.05436 67 2PX -0.12085 0.09874 0.00914 -0.09302 0.01690 68 2PY -0.00868 0.01004 0.05545 -0.04543 0.10256 69 2PZ 0.16114 -0.05954 0.03297 0.09170 0.04330 70 3S 0.21089 0.33516 -0.28827 0.16526 -0.81949 71 3PX -0.35947 0.27945 0.01172 -0.20657 0.05427 72 3PY -0.10543 -0.11298 0.09438 -0.06272 0.41617 73 3PZ 0.38979 -0.26562 0.08951 0.18700 0.11577 74 4XX -0.00626 -0.00131 0.00263 -0.00337 0.00194 75 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 76 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00628 77 4XY -0.00771 -0.00446 -0.00419 -0.01254 0.00308 78 4XZ 0.01025 -0.00107 -0.00210 0.00986 -0.01423 79 4YZ 0.02215 0.00517 -0.00051 0.01221 0.00690 80 8 H 1S 0.04301 -0.00062 0.02143 0.03366 0.07036 81 2S 0.40016 -0.48698 0.35881 0.12586 0.82456 82 9 C 1S -0.02122 0.02741 0.02072 -0.01730 0.04298 83 2S 0.02518 -0.04258 -0.03565 0.03953 -0.05433 84 2PX -0.12079 -0.09871 0.00925 -0.09305 0.01684 85 2PY 0.00866 0.01000 -0.05548 0.04543 -0.10255 86 2PZ 0.16115 0.05954 0.03292 0.09172 0.04324 87 3S 0.21111 -0.33532 -0.28788 0.16529 -0.81936 88 3PX -0.35931 -0.27940 0.01203 -0.20666 0.05420 89 3PY 0.10535 -0.11305 -0.09441 0.06262 -0.41606 90 3PZ 0.38977 0.26561 0.08928 0.18707 0.11565 91 4XX -0.00626 0.00131 0.00263 -0.00337 0.00194 92 4YY 0.00762 0.01122 0.00106 0.00394 -0.00580 93 4ZZ -0.00236 0.00078 0.00287 0.00047 0.00628 94 4XY 0.00772 -0.00446 0.00419 0.01254 -0.00308 95 4XZ 0.01025 0.00107 -0.00210 0.00986 -0.01423 96 4YZ -0.02215 0.00518 0.00051 -0.01221 -0.00690 97 10 H 1S 0.04301 0.00061 0.02143 0.03365 0.07034 98 2S 0.40002 0.48709 0.35841 0.12595 0.82434 99 11 H 1S -0.00681 -0.05584 -0.00736 -0.03200 0.01183 100 2S 0.46486 -0.83252 0.25695 -0.79419 -0.11461 101 12 H 1S -0.00681 0.05584 -0.00739 -0.03198 0.01182 102 2S 0.46486 0.83289 0.25662 -0.79398 -0.11477 103 13 C 1S -0.01073 0.05984 -0.03683 0.05102 -0.02086 104 2S 0.02905 -0.06968 0.04097 -0.04431 0.02059 105 2PX -0.16779 -0.00203 -0.04063 -0.02764 0.05106 106 2PY -0.01195 0.10934 0.04030 -0.07648 0.03208 107 2PZ -0.10788 0.02451 -0.01902 -0.08718 -0.11750 108 3S 0.06430 -0.95732 0.64356 -0.93500 0.43623 109 3PX -0.38123 0.03153 -0.19227 0.05679 0.02922 110 3PY 0.08434 0.26333 0.22641 -0.37237 0.11605 111 3PZ -0.28506 0.12408 0.02800 -0.31535 -0.33905 112 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 113 4YY 0.00659 0.01881 0.00260 -0.00025 -0.00021 114 4ZZ -0.00428 -0.00749 -0.00907 0.01053 -0.01175 115 4XY 0.00818 -0.00199 0.00511 -0.00843 -0.00144 116 4XZ 0.00306 0.00185 0.00619 -0.00951 -0.00332 117 4YZ 0.00235 0.00191 -0.00157 0.01453 0.00899 118 14 H 1S -0.02560 -0.01224 -0.01913 -0.01216 -0.06974 119 2S -0.58072 0.31286 -0.39279 0.08072 -0.69661 120 15 H 1S 0.02812 0.00543 0.02549 -0.01990 0.02741 121 2S 0.59854 0.20438 -0.04731 0.47488 -0.12234 122 16 C 1S -0.01074 -0.05987 -0.03681 0.05099 -0.02088 123 2S 0.02906 0.06972 0.04095 -0.04428 0.02060 124 2PX -0.16779 0.00198 -0.04061 -0.02765 0.05110 125 2PY 0.01196 0.10930 -0.04036 0.07653 -0.03205 126 2PZ -0.10788 -0.02447 -0.01901 -0.08720 -0.11750 127 3S 0.06447 0.95794 0.64319 -0.93445 0.43675 128 3PX -0.38122 -0.03174 -0.19215 0.05670 0.02927 129 3PY -0.08429 0.26310 -0.22658 0.37256 -0.11588 130 3PZ -0.28506 -0.12391 0.02804 -0.31539 -0.33898 131 4XX -0.00287 0.00091 -0.00004 0.00075 0.00760 132 4YY 0.00658 -0.01881 0.00260 -0.00025 -0.00021 133 4ZZ -0.00428 0.00748 -0.00907 0.01053 -0.01175 134 4XY -0.00818 -0.00199 -0.00511 0.00843 0.00144 135 4XZ 0.00306 -0.00184 0.00619 -0.00950 -0.00331 136 4YZ -0.00235 0.00191 0.00157 -0.01453 -0.00899 137 17 H 1S -0.02560 0.01224 -0.01914 -0.01216 -0.06974 138 2S -0.58076 -0.31307 -0.39267 0.08051 -0.69665 139 18 H 1S 0.02813 -0.00541 0.02549 -0.01990 0.02740 140 2S 0.59855 -0.20449 -0.04731 0.47480 -0.12257 141 19 O 1S 0.04130 -0.02956 0.00052 0.02128 -0.06015 142 2S -0.06297 0.02368 -0.00530 -0.03269 0.07901 143 2PX -0.14668 -0.09038 0.05085 -0.07104 -0.00160 144 2PY -0.05487 0.04946 -0.02089 -0.03344 0.15637 145 2PZ 0.06711 0.00661 0.04649 0.10617 -0.04967 146 3S -0.52624 0.45467 -0.01339 -0.27137 0.82260 147 3PX -0.28356 -0.11359 0.10747 -0.12220 0.00570 148 3PY -0.13709 0.13199 -0.05284 -0.05441 0.33443 149 3PZ 0.11168 0.02675 0.11797 0.18273 -0.11774 150 4XX 0.01230 -0.01949 -0.00116 0.01186 -0.02084 151 4YY 0.00954 -0.01027 0.00076 0.00215 -0.01447 152 4ZZ 0.01410 -0.01685 -0.00635 0.00637 -0.02863 153 4XY 0.00208 -0.00139 -0.00254 0.00071 0.01101 154 4XZ 0.00268 0.00320 0.00602 -0.00124 -0.00632 155 4YZ 0.00644 -0.00312 -0.00906 -0.00286 -0.00411 156 20 O 1S 0.04129 0.02956 0.00049 0.02129 -0.06013 157 2S -0.06296 -0.02368 -0.00527 -0.03269 0.07898 158 2PX -0.14671 0.09042 0.05076 -0.07102 -0.00158 159 2PY 0.05485 0.04950 0.02084 0.03345 -0.15635 160 2PZ 0.06711 -0.00660 0.04649 0.10618 -0.04966 161 3S -0.52610 -0.45467 -0.01289 -0.27150 0.82238 162 3PX -0.28360 0.11367 0.10735 -0.12217 0.00573 163 3PY 0.13705 0.13205 0.05270 0.05443 -0.33437 164 3PZ 0.11169 -0.02670 0.11797 0.18273 -0.11775 165 4XX 0.01229 0.01949 -0.00118 0.01187 -0.02083 166 4YY 0.00954 0.01027 0.00075 0.00215 -0.01447 167 4ZZ 0.01409 0.01684 -0.00636 0.00637 -0.02862 168 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 169 4XZ 0.00268 -0.00320 0.00603 -0.00124 -0.00633 170 4YZ -0.00644 -0.00312 0.00907 0.00286 0.00411 171 21 C 1S 0.00447 0.00000 -0.00743 -0.00633 0.07047 172 2S -0.01554 0.00000 0.00244 -0.00614 -0.10513 173 2PX 0.07320 0.00000 -0.12398 -0.12105 -0.19817 174 2PY -0.00003 0.17786 -0.00007 0.00003 0.00001 175 2PZ 0.13029 -0.00009 -0.41314 -0.16596 0.12577 176 3S -0.06030 -0.00001 0.09713 0.12825 -0.79492 177 3PX 0.17847 0.00000 -0.28548 -0.24428 -0.66029 178 3PY -0.00008 0.51186 -0.00021 0.00010 0.00007 179 3PZ 0.35672 -0.00025 -1.09100 -0.39917 0.46910 180 4XX -0.00248 0.00000 -0.00338 -0.00691 0.01579 181 4YY 0.00944 0.00000 -0.00478 0.00668 0.00932 182 4ZZ -0.00309 0.00001 0.00819 -0.00363 -0.01766 183 4XY 0.00000 -0.01324 0.00001 0.00000 0.00000 184 4XZ 0.00537 0.00000 -0.00771 -0.00051 -0.01195 185 4YZ 0.00000 0.00807 0.00000 0.00000 0.00000 186 22 H 1S -0.00238 -0.00001 -0.04745 -0.03544 0.00265 187 2S 0.48072 -0.00023 -1.27549 -0.69311 0.15235 188 23 H 1S -0.04093 0.00003 0.06373 -0.01902 -0.02196 189 2S -0.43844 0.00037 1.33721 0.40844 -0.24624 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.01357 0.08144 0.00853 -0.01354 0.00880 2 2S 0.01510 -0.15594 -0.01268 0.02841 -0.00981 3 2PX -0.01891 0.06568 0.04562 -0.03983 -0.11721 4 2PY 0.02537 0.03854 0.02355 -0.10102 -0.06222 5 2PZ -0.03705 -0.07641 -0.03239 0.08988 0.09125 6 3S 0.07323 -0.80294 -0.24604 0.49335 -0.29269 7 3PX -0.09673 0.45270 0.04776 -0.27164 -0.33646 8 3PY 0.04509 0.40567 0.14584 -0.40530 -0.31701 9 3PZ -0.02031 -0.68200 -0.06214 0.40824 0.48101 10 4XX -0.00275 -0.00136 0.00256 -0.00210 0.00237 11 4YY -0.00809 0.01527 -0.00033 -0.00934 0.00673 12 4ZZ 0.00074 0.00357 -0.00316 0.01512 -0.00893 13 4XY 0.00094 -0.00451 -0.00132 -0.00570 0.00494 14 4XZ 0.00206 0.00025 0.00112 -0.00852 -0.00095 15 4YZ -0.00087 0.00605 0.00086 -0.00944 -0.00355 16 2 C 1S 0.00058 -0.05802 -0.01863 -0.03481 0.01119 17 2S -0.01447 0.11048 0.02460 0.04193 -0.03750 18 2PX -0.00345 -0.02137 0.01889 0.15764 0.02960 19 2PY 0.07824 -0.07860 -0.04652 0.20998 -0.05426 20 2PZ -0.04758 0.00389 -0.00184 -0.12896 0.03591 21 3S 0.01035 0.53221 0.30035 0.60502 0.08578 22 3PX 0.26920 -0.18455 -0.08913 0.65752 0.03655 23 3PY 0.34008 -0.71469 -0.20159 1.02180 -0.13840 24 3PZ -0.01905 0.06260 0.07268 -0.59610 0.43688 25 4XX -0.00408 -0.00397 -0.00437 -0.00469 -0.00320 26 4YY 0.00064 0.00246 -0.00223 -0.00070 0.00228 27 4ZZ 0.00293 -0.01010 0.00200 0.00084 0.00225 28 4XY -0.00897 0.00172 -0.00236 -0.00650 0.00663 29 4XZ -0.00161 0.00982 0.00093 -0.00058 0.00079 30 4YZ 0.00412 -0.00893 0.00325 0.00357 -0.02062 31 3 C 1S -0.00058 0.05802 -0.01864 -0.03477 -0.01130 32 2S 0.01447 -0.11048 0.02462 0.04180 0.03762 33 2PX 0.00345 0.02138 0.01887 0.15775 -0.02911 34 2PY 0.07824 -0.07858 0.04656 -0.20976 -0.05492 35 2PZ 0.04759 -0.00389 -0.00184 -0.12885 -0.03631 36 3S -0.01034 -0.53223 0.30057 0.60513 -0.08390 37 3PX -0.26920 0.18462 -0.08929 0.65777 -0.03451 38 3PY 0.34005 -0.71460 0.20181 -1.02119 -0.14158 39 3PZ 0.01905 -0.06264 0.07274 -0.59478 -0.43875 40 4XX 0.00408 0.00397 -0.00437 -0.00470 0.00319 41 4YY -0.00064 -0.00246 -0.00223 -0.00069 -0.00227 42 4ZZ -0.00293 0.01010 0.00200 0.00085 -0.00225 43 4XY -0.00897 0.00172 0.00236 0.00649 0.00665 44 4XZ 0.00161 -0.00982 0.00094 -0.00058 -0.00079 45 4YZ 0.00412 -0.00893 -0.00325 -0.00351 -0.02063 46 4 C 1S 0.01357 -0.08144 0.00855 -0.01351 -0.00884 47 2S -0.01509 0.15593 -0.01271 0.02837 0.00990 48 2PX 0.01892 -0.06568 0.04564 -0.04019 0.11709 49 2PY 0.02537 0.03853 -0.02354 0.10123 -0.06188 50 2PZ 0.03704 0.07642 -0.03238 0.09014 -0.09098 51 3S -0.07325 0.80294 -0.24621 0.49223 0.29422 52 3PX 0.09674 -0.45275 0.04787 -0.27267 0.33565 53 3PY 0.04509 0.40553 -0.14591 0.40631 -0.31565 54 3PZ 0.02027 0.68202 -0.06220 0.40962 -0.47976 55 4XX 0.00275 0.00136 0.00256 -0.00210 -0.00238 56 4YY 0.00810 -0.01527 -0.00033 -0.00931 -0.00676 57 4ZZ -0.00073 -0.00357 -0.00316 0.01509 0.00897 58 4XY 0.00094 -0.00451 0.00132 0.00568 0.00495 59 4XZ -0.00206 -0.00025 0.00112 -0.00852 0.00092 60 4YZ -0.00087 0.00605 -0.00086 0.00944 -0.00353 61 5 H 1S 0.00210 0.04002 -0.00956 0.03909 -0.01431 62 2S 0.01993 1.34341 0.25766 -0.77160 -0.67479 63 6 H 1S -0.00209 -0.04002 -0.00956 0.03903 0.01443 64 2S -0.01986 -1.34339 0.25784 -0.77355 0.67237 65 7 C 1S -0.05191 0.00386 0.04855 0.01482 0.01208 66 2S 0.07145 -0.03031 -0.09897 -0.03131 -0.03548 67 2PX -0.05301 -0.04201 0.06703 0.04147 0.02964 68 2PY -0.01396 0.02036 0.14942 0.03587 0.03109 69 2PZ -0.14405 -0.00064 0.03281 -0.03375 0.03700 70 3S 0.84139 0.21159 -0.67244 -0.15664 -0.05518 71 3PX 0.08797 -0.06382 0.07669 -0.00486 0.09251 72 3PY -0.06114 0.31895 0.25509 0.04179 0.19855 73 3PZ -0.42806 0.03402 0.02938 -0.02848 0.11204 74 4XX -0.00322 0.00275 0.00243 0.00302 0.00193 75 4YY -0.01198 0.00214 0.00277 -0.00133 -0.00172 76 4ZZ -0.00083 -0.00234 0.00044 0.00117 -0.00062 77 4XY 0.00185 0.00137 0.01313 0.00719 0.00074 78 4XZ 0.00345 -0.00008 -0.00096 -0.00146 -0.00572 79 4YZ 0.00719 -0.00171 -0.00855 -0.00371 -0.00259 80 8 H 1S -0.02918 0.00181 -0.02291 -0.00259 0.01254 81 2S -0.86394 0.15946 0.60034 0.08449 0.27158 82 9 C 1S 0.05191 -0.00385 0.04856 0.01488 -0.01204 83 2S -0.07145 0.03029 -0.09898 -0.03146 0.03538 84 2PX 0.05301 0.04204 0.06705 0.04159 -0.02950 85 2PY -0.01398 0.02033 -0.14945 -0.03597 0.03097 86 2PZ 0.14409 0.00063 0.03279 -0.03359 -0.03712 87 3S -0.84152 -0.21166 -0.67242 -0.15719 0.05464 88 3PX -0.08800 0.06387 0.07677 -0.00463 -0.09249 89 3PY -0.06127 0.31895 -0.25526 -0.04230 0.19842 90 3PZ 0.42815 -0.03398 0.02930 -0.02794 -0.11216 91 4XX 0.00322 -0.00275 0.00243 0.00302 -0.00193 92 4YY 0.01197 -0.00214 0.00277 -0.00134 0.00172 93 4ZZ 0.00084 0.00234 0.00044 0.00117 0.00063 94 4XY 0.00185 0.00137 -0.01313 -0.00719 0.00071 95 4XZ -0.00345 0.00008 -0.00096 -0.00148 0.00571 96 4YZ 0.00719 -0.00171 0.00855 0.00372 -0.00258 97 10 H 1S 0.02921 -0.00182 -0.02290 -0.00254 -0.01256 98 2S 0.86418 -0.15941 0.60041 0.08563 -0.27137 99 11 H 1S 0.00845 0.03282 -0.01910 0.00866 -0.02686 100 2S -0.36718 1.00396 -0.35771 0.93328 0.06669 101 12 H 1S -0.00845 -0.03282 -0.01909 0.00861 0.02688 102 2S 0.36716 -1.00403 -0.35738 0.93352 -0.06374 103 13 C 1S -0.09118 -0.02792 -0.00939 0.04442 0.05483 104 2S 0.06292 0.07104 0.00254 -0.02819 -0.06300 105 2PX 0.17534 0.00052 0.02548 0.09943 0.20164 106 2PY -0.03145 0.07779 0.01900 -0.03785 0.25412 107 2PZ 0.05795 -0.00878 -0.05156 -0.06845 0.02365 108 3S 1.81738 0.05418 0.24823 -0.98423 -0.90597 109 3PX 0.49525 0.16654 -0.04091 0.64260 0.81191 110 3PY -0.46504 0.46368 0.02929 -0.23572 1.08705 111 3PZ 0.37403 -0.19096 -0.10856 -0.64468 0.06218 112 4XX -0.00349 -0.00390 0.00460 0.00997 -0.00598 113 4YY -0.01318 -0.00021 -0.00162 -0.00173 0.02274 114 4ZZ -0.00485 -0.00575 -0.00570 0.00015 -0.00880 115 4XY 0.00358 0.00078 -0.00328 -0.00840 0.00647 116 4XZ 0.00232 0.00509 0.00017 -0.02498 -0.00654 117 4YZ 0.00325 -0.00258 0.00857 0.01164 -0.00218 118 14 H 1S 0.00073 -0.02880 -0.03634 -0.07058 -0.02604 119 2S -0.04343 -0.42280 -0.30455 -0.11667 0.15066 120 15 H 1S -0.00808 -0.01987 0.01888 -0.04148 -0.04928 121 2S -1.16685 -0.37624 -0.02332 -0.13504 -0.96417 122 16 C 1S 0.09118 0.02792 -0.00938 0.04460 -0.05469 123 2S -0.06291 -0.07104 0.00255 -0.02838 0.06292 124 2PX -0.17534 -0.00052 0.02546 0.10010 -0.20136 125 2PY -0.03147 0.07778 -0.01903 0.03715 0.25421 126 2PZ -0.05799 0.00879 -0.05159 -0.06829 -0.02384 127 3S -1.81729 -0.05410 0.24796 -0.98717 0.90292 128 3PX -0.49522 -0.16661 -0.04094 0.64533 -0.81004 129 3PY -0.46511 0.46363 -0.02953 0.23274 1.08765 130 3PZ -0.37418 0.19102 -0.10872 -0.64421 -0.06408 131 4XX 0.00349 0.00390 0.00459 0.00995 0.00601 132 4YY 0.01319 0.00021 -0.00162 -0.00166 -0.02274 133 4ZZ 0.00485 0.00575 -0.00570 0.00013 0.00880 134 4XY 0.00358 0.00078 0.00328 0.00838 0.00650 135 4XZ -0.00232 -0.00509 0.00018 -0.02500 0.00647 136 4YZ 0.00325 -0.00259 -0.00856 -0.01163 -0.00222 137 17 H 1S -0.00074 0.02879 -0.03635 -0.07064 0.02581 138 2S 0.04320 0.42279 -0.30473 -0.11566 -0.15099 139 18 H 1S 0.00809 0.01987 0.01887 -0.04164 0.04915 140 2S 1.16689 0.37620 -0.02325 -0.13823 0.96370 141 19 O 1S 0.00301 0.00578 0.03323 -0.00515 0.00179 142 2S -0.00955 -0.00169 -0.03137 0.02448 0.00489 143 2PX -0.00780 0.03866 0.16266 0.06667 0.05230 144 2PY -0.02377 -0.01753 -0.21560 -0.02128 -0.01309 145 2PZ 0.04722 -0.01213 -0.13278 -0.01047 -0.03865 146 3S -0.00449 -0.11752 -0.53497 0.00036 -0.04986 147 3PX 0.00146 0.06969 0.31829 0.08565 0.08181 148 3PY -0.00394 -0.06798 -0.47990 -0.03398 -0.04627 149 3PZ 0.07388 -0.01845 -0.23585 -0.02546 -0.07564 150 4XX -0.00325 0.00254 0.00765 -0.00205 0.00452 151 4YY -0.00283 -0.00024 0.01361 0.00676 0.00183 152 4ZZ 0.00685 0.00603 0.01907 0.00284 0.00112 153 4XY 0.00373 0.00213 -0.00368 -0.00088 0.00090 154 4XZ -0.00372 -0.00092 0.01160 0.00226 0.00076 155 4YZ -0.00212 -0.00105 0.00748 0.00186 -0.00035 156 20 O 1S -0.00302 -0.00577 0.03322 -0.00515 -0.00181 157 2S 0.00957 0.00168 -0.03136 0.02451 -0.00481 158 2PX 0.00776 -0.03861 0.16267 0.06684 -0.05207 159 2PY -0.02382 -0.01748 0.21562 0.02130 -0.01302 160 2PZ -0.04720 0.01211 -0.13276 -0.01060 0.03861 161 3S 0.00470 0.11735 -0.53481 0.00018 0.04986 162 3PX -0.00153 -0.06961 0.31832 0.08588 -0.08150 163 3PY -0.00406 -0.06786 0.47992 0.03412 -0.04615 164 3PZ -0.07385 0.01839 -0.23582 -0.02569 0.07552 165 4XX 0.00325 -0.00254 0.00765 -0.00203 -0.00452 166 4YY 0.00282 0.00025 0.01361 0.00677 -0.00180 167 4ZZ -0.00685 -0.00603 0.01906 0.00285 -0.00111 168 4XY 0.00372 0.00213 0.00368 0.00088 0.00091 169 4XZ 0.00372 0.00093 0.01160 0.00227 -0.00075 170 4YZ -0.00211 -0.00105 -0.00748 -0.00186 -0.00036 171 21 C 1S 0.00002 -0.00001 -0.11819 -0.00800 -0.00002 172 2S -0.00003 0.00002 0.18984 0.02423 0.00005 173 2PX -0.00005 0.00004 0.23624 0.03426 0.00006 174 2PY 0.02593 -0.03024 0.00000 0.00010 -0.05934 175 2PZ 0.00000 -0.00002 0.00888 -0.04428 -0.00007 176 3S -0.00020 0.00020 1.61126 0.09505 0.00021 177 3PX -0.00015 0.00013 0.92952 0.05224 0.00012 178 3PY -0.01409 -0.21544 -0.00002 0.00030 -0.20290 179 3PZ 0.00001 -0.00009 -0.10509 -0.11776 -0.00020 180 4XX 0.00000 0.00000 -0.00114 0.00294 0.00000 181 4YY 0.00000 0.00000 -0.02811 -0.00802 -0.00001 182 4ZZ 0.00000 0.00000 0.02831 0.00730 0.00001 183 4XY 0.00037 0.00227 0.00000 -0.00001 0.00526 184 4XZ 0.00000 0.00000 0.01327 0.00177 0.00000 185 4YZ -0.00531 -0.00119 0.00000 0.00000 0.00037 186 22 H 1S -0.00001 0.00000 0.04472 0.00891 0.00002 187 2S -0.00004 -0.00004 0.01740 -0.08204 -0.00012 188 23 H 1S -0.00001 0.00001 0.04827 0.02839 0.00005 189 2S 0.00007 0.00003 -0.49718 0.11689 0.00016 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32867 0.37585 1 1 C 1S 0.01995 -0.04517 -0.06143 -0.01581 -0.01481 2 2S -0.01986 0.05050 0.04015 0.03190 0.00785 3 2PX 0.03741 -0.06470 0.03421 0.03043 -0.01095 4 2PY -0.06447 0.19070 -0.04302 0.01174 -0.02406 5 2PZ -0.10278 -0.02039 -0.14398 -0.04148 -0.04374 6 3S -0.47182 1.31413 2.01153 0.39138 0.65597 7 3PX 0.21310 -0.24065 0.29166 0.08904 0.06452 8 3PY -0.25094 1.30169 -0.74298 0.15902 0.23444 9 3PZ -0.44801 0.07480 -1.18431 -0.20486 -0.43592 10 4XX -0.00195 0.00435 0.00309 -0.00270 -0.00744 11 4YY 0.01177 -0.02230 0.00822 -0.00181 0.00673 12 4ZZ -0.00581 0.01556 -0.02129 0.00652 0.00175 13 4XY -0.00185 -0.00179 0.01163 -0.00157 0.00108 14 4XZ 0.00624 -0.01613 -0.00158 0.00120 -0.01036 15 4YZ 0.00581 -0.00176 -0.03135 -0.00041 0.00211 16 2 C 1S 0.02259 -0.05271 0.05188 0.01301 0.00627 17 2S -0.02686 0.06034 -0.04468 0.01096 0.06160 18 2PX -0.01658 0.16499 0.06289 -0.05348 0.00465 19 2PY -0.02345 0.03928 -0.12537 0.02927 0.00236 20 2PZ 0.05203 -0.02397 -0.22904 -0.01012 0.01481 21 3S -0.61992 1.30281 -1.51950 -0.39124 -0.48312 22 3PX 0.00436 0.63324 0.41273 -0.00993 0.00154 23 3PY -0.09813 0.09445 -0.87542 -0.10808 -0.31432 24 3PZ 0.12142 -0.28345 -1.42309 -0.09598 -0.19178 25 4XX -0.00045 -0.00791 -0.00035 -0.01061 -0.00651 26 4YY -0.01374 0.01971 -0.00195 0.00875 0.00471 27 4ZZ 0.01529 -0.01835 0.00956 0.00543 0.00785 28 4XY -0.01026 -0.00893 -0.00473 -0.01042 0.01102 29 4XZ -0.00452 0.01094 0.00359 -0.00040 -0.00052 30 4YZ 0.00072 0.01670 0.01763 0.00294 0.00668 31 3 C 1S -0.02260 0.05271 0.05188 -0.01302 -0.00626 32 2S 0.02687 -0.06033 -0.04467 -0.01095 -0.06161 33 2PX 0.01664 -0.16501 0.06288 0.05347 -0.00466 34 2PY -0.02354 0.03925 0.12540 0.02927 0.00238 35 2PZ -0.05208 0.02396 -0.22904 0.01016 -0.01486 36 3S 0.62014 -1.30279 -1.51956 0.39135 0.48292 37 3PX -0.00412 -0.63328 0.41261 0.00997 -0.00142 38 3PY -0.09859 0.09429 0.87563 -0.10818 -0.31423 39 3PZ -0.12161 0.28345 -1.42308 0.09609 0.19157 40 4XX 0.00045 0.00791 -0.00035 0.01061 0.00651 41 4YY 0.01373 -0.01972 -0.00194 -0.00875 -0.00471 42 4ZZ -0.01530 0.01835 0.00956 -0.00543 -0.00785 43 4XY -0.01027 -0.00892 0.00473 -0.01042 0.01102 44 4XZ 0.00452 -0.01095 0.00359 0.00040 0.00053 45 4YZ 0.00072 0.01670 -0.01763 0.00294 0.00668 46 4 C 1S -0.01996 0.04517 -0.06143 0.01582 0.01481 47 2S 0.01987 -0.05050 0.04014 -0.03190 -0.00786 48 2PX -0.03743 0.06467 0.03420 -0.03043 0.01096 49 2PY -0.06445 0.19071 0.04305 0.01174 -0.02407 50 2PZ 0.10283 0.02041 -0.14398 0.04149 0.04373 51 3S 0.47199 -1.31413 2.01162 -0.39156 -0.65569 52 3PX -0.21318 0.24048 0.29150 -0.08910 -0.06450 53 3PY -0.25084 1.30174 0.74310 0.15891 0.23451 54 3PZ 0.44820 -0.07466 -1.18433 0.20498 0.43579 55 4XX 0.00195 -0.00435 0.00310 0.00270 0.00744 56 4YY -0.01177 0.02229 0.00822 0.00181 -0.00672 57 4ZZ 0.00581 -0.01556 -0.02128 -0.00652 -0.00175 58 4XY -0.00184 -0.00179 -0.01163 -0.00157 0.00108 59 4XZ -0.00625 0.01613 -0.00159 -0.00121 0.01036 60 4YZ 0.00581 -0.00175 0.03135 -0.00041 0.00212 61 5 H 1S -0.02293 0.06791 0.08769 -0.00285 0.02645 62 2S 0.45942 0.17250 0.19511 0.12659 0.18597 63 6 H 1S 0.02294 -0.06791 0.08769 0.00284 -0.02644 64 2S -0.45979 -0.17253 0.19512 -0.12661 -0.18596 65 7 C 1S 0.04397 0.01574 -0.00554 -0.01645 0.10929 66 2S -0.08046 -0.02065 0.02752 -0.02446 -0.10566 67 2PX 0.05160 0.03567 -0.00338 0.14074 0.11455 68 2PY -0.00204 -0.01255 0.01336 0.23686 -0.16474 69 2PZ 0.11186 0.08273 -0.03870 -0.09508 -0.24876 70 3S -0.76715 -0.31126 0.13437 1.23594 -2.60527 71 3PX -0.10680 -0.13949 0.05302 0.67965 1.08491 72 3PY -0.16422 -0.05985 -0.08657 1.77557 -1.84308 73 3PZ 0.44614 0.23757 -0.00795 -0.36187 -1.04341 74 4XX 0.00363 0.00040 0.00157 0.00172 -0.01134 75 4YY 0.00764 0.00533 0.00593 -0.02372 0.02631 76 4ZZ -0.00130 0.00168 -0.00284 0.00711 -0.00870 77 4XY -0.00036 0.00089 -0.00608 -0.00492 0.00248 78 4XZ -0.00694 -0.00197 -0.00531 -0.01626 -0.01081 79 4YZ -0.00414 -0.00114 -0.00177 -0.00045 0.00496 80 8 H 1S 0.03618 0.02345 0.00051 0.04909 0.07988 81 2S 0.69423 0.35900 -0.21813 0.30153 -1.11717 82 9 C 1S -0.04397 -0.01574 -0.00553 0.01645 -0.10929 83 2S 0.08046 0.02065 0.02751 0.02448 0.10566 84 2PX -0.05160 -0.03568 -0.00339 -0.14074 -0.11455 85 2PY -0.00203 -0.01254 -0.01332 0.23687 -0.16475 86 2PZ -0.11190 -0.08274 -0.03872 0.09513 0.24874 87 3S 0.76718 0.31128 0.13405 -1.23601 2.60527 88 3PX 0.10679 0.13949 0.05306 -0.67959 -1.08493 89 3PY -0.16414 -0.05982 0.08689 1.77550 -1.84322 90 3PZ -0.44624 -0.23760 -0.00801 0.36212 1.04309 91 4XX -0.00363 -0.00040 0.00157 -0.00172 0.01134 92 4YY -0.00763 -0.00533 0.00593 0.02372 -0.02631 93 4ZZ 0.00130 -0.00168 -0.00284 -0.00711 0.00871 94 4XY -0.00037 0.00089 0.00608 -0.00492 0.00248 95 4XZ 0.00694 0.00197 -0.00531 0.01626 0.01081 96 4YZ -0.00414 -0.00114 0.00177 -0.00045 0.00496 97 10 H 1S -0.03618 -0.02344 0.00051 -0.04910 -0.07987 98 2S -0.69437 -0.35904 -0.21830 -0.30147 1.11707 99 11 H 1S 0.06994 -0.07947 -0.02800 -0.03990 -0.00380 100 2S 0.00785 0.10520 -0.41952 -0.12467 0.15015 101 12 H 1S -0.06993 0.07948 -0.02800 0.03990 0.00380 102 2S -0.00737 -0.10514 -0.41950 0.12468 -0.15016 103 13 C 1S 0.01094 -0.01792 0.01192 0.00336 -0.00384 104 2S -0.00008 0.02395 -0.00977 0.00580 0.01644 105 2PX 0.12721 -0.09750 0.00802 -0.07066 -0.00513 106 2PY -0.19875 0.14029 -0.07223 -0.04719 0.02480 107 2PZ 0.18133 0.24951 -0.03179 0.02269 -0.02769 108 3S -0.25307 0.27016 -0.49716 -0.19212 -0.07193 109 3PX 0.65367 -0.41292 0.11300 -0.05740 -0.02041 110 3PY -0.70992 0.52211 -0.29481 -0.22121 0.12656 111 3PZ 0.61566 1.00780 0.12927 0.02507 -0.17226 112 4XX 0.00762 0.00338 -0.00197 -0.01236 -0.00457 113 4YY -0.01257 0.00850 0.01260 -0.00219 0.00102 114 4ZZ 0.01054 -0.01302 -0.01021 0.01119 -0.00075 115 4XY 0.00379 -0.00258 -0.02351 -0.00266 0.00149 116 4XZ -0.00331 0.01072 0.00382 -0.00301 0.00017 117 4YZ 0.00446 0.00441 0.00493 0.00142 0.00077 118 14 H 1S 0.06264 -0.00501 -0.03235 0.04676 -0.00194 119 2S 1.30614 0.62461 0.18523 0.23517 -0.19377 120 15 H 1S -0.00579 0.01384 -0.04456 -0.02867 -0.01233 121 2S -0.47103 -0.15893 0.07152 0.25758 0.02318 122 16 C 1S -0.01092 0.01793 0.01192 -0.00336 0.00384 123 2S 0.00007 -0.02396 -0.00977 -0.00579 -0.01644 124 2PX -0.12715 0.09748 0.00802 0.07066 0.00513 125 2PY -0.19875 0.14032 0.07222 -0.04719 0.02482 126 2PZ -0.18135 -0.24949 -0.03180 -0.02269 0.02770 127 3S 0.25266 -0.27019 -0.49712 0.19216 0.07187 128 3PX -0.65329 0.41287 0.11293 0.05739 0.02040 129 3PY -0.70989 0.52225 0.29476 -0.22122 0.12657 130 3PZ -0.61592 -1.00776 0.12924 -0.02512 0.17228 131 4XX -0.00761 -0.00338 -0.00197 0.01236 0.00457 132 4YY 0.01256 -0.00850 0.01261 0.00219 -0.00102 133 4ZZ -0.01054 0.01302 -0.01021 -0.01119 0.00075 134 4XY 0.00378 -0.00258 0.02351 -0.00267 0.00149 135 4XZ 0.00330 -0.01072 0.00383 0.00301 -0.00017 136 4YZ 0.00446 0.00441 -0.00493 0.00142 0.00077 137 17 H 1S -0.06265 0.00501 -0.03235 -0.04676 0.00194 138 2S -1.30608 -0.62458 0.18512 -0.23521 0.19379 139 18 H 1S 0.00577 -0.01385 -0.04456 0.02868 0.01232 140 2S 0.47095 0.15891 0.07151 -0.25757 -0.02318 141 19 O 1S -0.00148 0.00156 0.00071 -0.02052 -0.03944 142 2S 0.01865 0.01698 -0.00101 0.05547 0.02452 143 2PX 0.00888 0.00540 0.00416 0.21012 0.19610 144 2PY 0.03113 -0.00188 -0.01645 -0.07453 0.00619 145 2PZ -0.03826 -0.00243 -0.01077 -0.13829 -0.12039 146 3S -0.05968 -0.10211 -0.02477 0.19572 0.93444 147 3PX -0.05482 -0.04174 -0.00464 0.50968 0.38662 148 3PY 0.02177 0.00087 0.00414 -0.20641 0.29360 149 3PZ -0.02752 0.00809 -0.00106 -0.33756 -0.26318 150 4XX 0.00186 0.00650 -0.00257 0.00338 -0.01617 151 4YY 0.00868 0.00745 0.00171 -0.00974 -0.00150 152 4ZZ -0.00263 0.00356 0.00178 0.00277 -0.02686 153 4XY -0.00533 0.00117 0.00085 0.02203 -0.02847 154 4XZ 0.00537 0.00134 0.00107 0.00176 -0.01163 155 4YZ 0.00365 0.00513 -0.00050 -0.01349 0.00895 156 20 O 1S 0.00148 -0.00156 0.00070 0.02052 0.03944 157 2S -0.01864 -0.01699 -0.00101 -0.05548 -0.02452 158 2PX -0.00886 -0.00541 0.00416 -0.21012 -0.19609 159 2PY 0.03112 -0.00189 0.01645 -0.07453 0.00619 160 2PZ 0.03828 0.00243 -0.01077 0.13828 0.12038 161 3S 0.05972 0.10213 -0.02472 -0.19578 -0.93447 162 3PX 0.05485 0.04173 -0.00464 -0.50966 -0.38659 163 3PY 0.02175 0.00085 -0.00418 -0.20641 0.29360 164 3PZ 0.02753 -0.00809 -0.00105 0.33750 0.26320 165 4XX -0.00186 -0.00650 -0.00257 -0.00338 0.01617 166 4YY -0.00868 -0.00745 0.00171 0.00974 0.00150 167 4ZZ 0.00263 -0.00356 0.00178 -0.00277 0.02686 168 4XY -0.00533 0.00117 -0.00085 0.02203 -0.02847 169 4XZ -0.00538 -0.00134 0.00106 -0.00175 0.01163 170 4YZ 0.00365 0.00513 0.00050 -0.01348 0.00894 171 21 C 1S 0.00000 0.00000 -0.00291 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00490 0.00000 0.00000 173 2PX 0.00001 0.00000 0.00337 0.00000 0.00000 174 2PY -0.02140 0.00190 0.00001 -0.03257 -0.34541 175 2PZ -0.00001 0.00000 -0.00928 -0.00001 -0.00002 176 3S -0.00004 -0.00003 0.02545 0.00009 0.00006 177 3PX -0.00001 -0.00001 0.04979 0.00006 0.00005 178 3PY 0.08068 0.01692 -0.00003 -0.94181 0.13291 179 3PZ -0.00001 0.00001 -0.02527 -0.00008 -0.00002 180 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 183 4XY -0.00121 0.00071 0.00000 0.01231 0.02169 184 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 185 4YZ 0.00467 -0.00091 0.00000 0.00449 -0.00612 186 22 H 1S 0.00000 0.00000 0.00936 0.00000 0.00001 187 2S 0.00000 0.00001 0.00359 -0.00001 -0.00001 188 23 H 1S 0.00001 0.00000 0.00405 0.00000 0.00000 189 2S 0.00004 0.00000 0.02603 0.00000 0.00001 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S 0.09086 -0.00823 0.03934 -0.01128 -0.00342 2 2S -0.02617 -0.05820 -0.01518 -0.16095 -0.30051 3 2PX -0.08714 0.17995 -0.01924 0.17623 -0.01684 4 2PY -0.17883 0.04517 0.21591 -0.25581 0.10616 5 2PZ 0.06271 0.12355 0.19491 -0.07023 0.17613 6 3S -3.40741 0.14711 -1.77267 0.42107 0.32187 7 3PX -0.60470 -0.14802 -0.49544 -0.19963 0.03220 8 3PY -2.40451 -0.16144 1.52094 0.30066 -0.17422 9 3PZ 1.28347 -0.14831 2.38747 0.03182 -0.18752 10 4XX -0.00366 0.00115 -0.00032 0.00930 0.00716 11 4YY 0.01032 0.00335 -0.02151 -0.05326 -0.02521 12 4ZZ -0.00674 -0.02076 0.01181 0.00060 -0.04693 13 4XY 0.00265 0.00772 0.00232 -0.00504 0.00581 14 4XZ 0.00371 0.00284 0.00768 0.00927 0.02640 15 4YZ -0.01067 -0.01670 -0.00623 0.02106 -0.00615 16 2 C 1S -0.07624 0.00678 -0.04853 0.01038 -0.00189 17 2S 0.06357 -0.11354 -0.00605 0.03888 -0.02980 18 2PX 0.08875 0.10277 -0.12976 -0.14262 0.01788 19 2PY 0.12640 -0.06459 0.06708 0.04982 0.03007 20 2PZ -0.16752 -0.08948 0.11056 0.09106 -0.30093 21 3S 2.15778 -0.01148 2.35276 -0.27963 -0.19118 22 3PX 0.72256 -0.04359 -0.78407 0.34858 -0.10210 23 3PY 1.79915 0.04496 1.08187 -0.25081 -0.14275 24 3PZ -0.25980 0.15652 2.28353 -0.26753 0.48187 25 4XX -0.00392 -0.01018 0.01327 -0.00327 0.02659 26 4YY -0.00238 0.00729 0.00984 -0.00008 -0.00479 27 4ZZ 0.01308 -0.00746 -0.02340 0.01635 -0.01567 28 4XY -0.00539 -0.00749 0.00470 -0.01587 0.01495 29 4XZ -0.00925 0.01511 -0.01107 0.01680 0.00323 30 4YZ -0.01644 -0.01782 -0.01281 0.02505 -0.02606 31 3 C 1S 0.07624 0.00676 0.04854 0.01034 -0.00191 32 2S -0.06355 -0.11356 0.00604 0.03891 -0.02977 33 2PX -0.08878 0.10269 0.12970 -0.14272 0.01782 34 2PY 0.12635 0.06459 0.06708 -0.04991 -0.03007 35 2PZ 0.16752 -0.08943 -0.11062 0.09109 -0.30091 36 3S -2.15781 -0.01050 -2.35295 -0.27802 -0.19046 37 3PX -0.72277 -0.04408 0.78403 0.34811 -0.10221 38 3PY 1.79900 -0.04534 1.08228 0.25005 0.14229 39 3PZ 0.25991 0.15766 -2.28332 -0.26591 0.48252 40 4XX 0.00392 -0.01018 -0.01327 -0.00326 0.02660 41 4YY 0.00238 0.00730 -0.00983 -0.00006 -0.00480 42 4ZZ -0.01308 -0.00747 0.02341 0.01633 -0.01567 43 4XY -0.00539 0.00748 0.00470 0.01586 -0.01495 44 4XZ 0.00925 0.01511 0.01109 0.01680 0.00322 45 4YZ -0.01644 0.01783 -0.01281 -0.02504 0.02607 46 4 C 1S -0.09086 -0.00822 -0.03935 -0.01125 -0.00340 47 2S 0.02615 -0.05819 0.01499 -0.16097 -0.30052 48 2PX 0.08715 0.17997 0.01942 0.17618 -0.01686 49 2PY -0.17879 -0.04528 0.21604 0.25569 -0.10623 50 2PZ -0.06273 0.12363 -0.19483 -0.07007 0.17618 51 3S 3.40744 0.14659 1.77293 0.41970 0.32118 52 3PX 0.60499 -0.14824 0.49496 -0.19998 0.03200 53 3PY -2.40434 0.16044 1.52108 -0.30156 0.17395 54 3PZ -1.28368 -0.14725 -2.38739 0.03348 -0.18674 55 4XX 0.00366 0.00116 0.00033 0.00930 0.00716 56 4YY -0.01032 0.00333 0.02147 -0.05328 -0.02522 57 4ZZ 0.00674 -0.02075 -0.01183 0.00061 -0.04692 58 4XY 0.00265 -0.00772 0.00231 0.00505 -0.00580 59 4XZ -0.00371 0.00284 -0.00767 0.00929 0.02640 60 4YZ -0.01068 0.01671 -0.00623 -0.02106 0.00616 61 5 H 1S 0.04303 -0.00057 0.03501 -0.10837 -0.10302 62 2S -0.99324 -0.08091 -0.48808 -0.02936 -0.04155 63 6 H 1S -0.04303 -0.00057 -0.03511 -0.10836 -0.10299 64 2S 0.99324 -0.08106 0.48800 -0.02976 -0.04176 65 7 C 1S 0.01374 -0.00814 0.01267 0.00985 0.01873 66 2S -0.03207 -0.19205 -0.08239 0.04571 -0.10559 67 2PX 0.05427 -0.08915 0.13654 -0.15310 0.04676 68 2PY 0.01519 -0.31211 0.03317 0.03254 0.15512 69 2PZ -0.00712 0.19945 -0.03010 -0.18407 -0.25126 70 3S -0.22172 0.04043 0.02820 -0.00049 0.07822 71 3PX -0.07279 0.10072 -0.13410 0.26864 -0.00662 72 3PY -0.00499 0.39987 0.15576 -0.11770 -0.13893 73 3PZ 0.00631 -0.28622 0.04611 0.14209 0.28006 74 4XX -0.00093 0.01306 -0.01043 0.01253 -0.01139 75 4YY -0.00051 -0.06763 -0.00206 0.00047 -0.00391 76 4ZZ 0.00005 0.01000 0.00934 0.00677 0.01965 77 4XY 0.00125 0.00023 0.00383 -0.00750 0.01783 78 4XZ -0.00356 0.03392 -0.00251 -0.01448 -0.01266 79 4YZ -0.00073 0.00279 -0.00340 0.01021 -0.00186 80 8 H 1S 0.02028 -0.12546 0.04238 0.08171 0.11492 81 2S 0.14683 0.00101 0.22671 -0.14826 0.09046 82 9 C 1S -0.01374 -0.00812 -0.01266 0.00985 0.01874 83 2S 0.03211 -0.19206 0.08233 0.04562 -0.10563 84 2PX -0.05428 -0.08905 -0.13670 -0.15301 0.04678 85 2PY 0.01515 0.31210 0.03321 -0.03256 -0.15507 86 2PZ 0.00710 0.19946 0.03002 -0.18409 -0.25125 87 3S 0.22171 0.04027 -0.02822 -0.00035 0.07829 88 3PX 0.07284 0.10068 0.13439 0.26856 -0.00661 89 3PY -0.00494 -0.39986 0.15572 0.11757 0.13889 90 3PZ -0.00628 -0.28636 -0.04607 0.14222 0.28011 91 4XX 0.00092 0.01305 0.01044 0.01253 -0.01140 92 4YY 0.00052 -0.06762 0.00204 0.00046 -0.00391 93 4ZZ -0.00005 0.01001 -0.00933 0.00677 0.01965 94 4XY 0.00125 -0.00023 0.00384 0.00750 -0.01783 95 4XZ 0.00355 0.03391 0.00250 -0.01448 -0.01265 96 4YZ -0.00073 -0.00281 -0.00341 -0.01020 0.00186 97 10 H 1S -0.02025 -0.12541 -0.04234 0.08173 0.11493 98 2S -0.14687 0.00100 -0.22682 -0.14808 0.09055 99 11 H 1S 0.08706 0.05098 -0.03836 -0.01639 -0.04427 100 2S -0.73445 0.00400 -0.27729 -0.04334 -0.05317 101 12 H 1S -0.08707 0.05094 0.03838 -0.01641 -0.04427 102 2S 0.73451 0.00393 0.27729 -0.04357 -0.05329 103 13 C 1S -0.05513 -0.00113 -0.01134 0.00270 0.00002 104 2S -0.01997 -0.05976 0.00336 -0.03141 -0.02586 105 2PX -0.10090 0.13087 0.11115 0.09585 -0.10963 106 2PY 0.03743 0.13590 -0.20408 -0.18388 0.18496 107 2PZ 0.04930 0.07617 -0.06181 -0.08309 -0.07395 108 3S 1.77129 0.12267 0.10761 -0.00971 0.18510 109 3PX -1.19936 -0.12368 0.31831 -0.10223 0.06928 110 3PY -0.28965 -0.11873 -1.16080 0.16177 -0.20090 111 3PZ 1.29969 -0.12794 0.01348 0.13425 0.09838 112 4XX -0.01214 0.02857 0.02014 -0.00501 -0.00667 113 4YY 0.00251 -0.02827 -0.00834 0.02649 -0.03810 114 4ZZ 0.00424 -0.01171 -0.01228 -0.02124 0.04464 115 4XY -0.00208 0.01470 -0.00866 0.00408 -0.02390 116 4XZ 0.02779 0.00252 0.00737 0.01476 -0.02430 117 4YZ -0.00110 0.01623 0.00117 -0.00475 -0.00337 118 14 H 1S 0.06896 -0.07656 -0.05931 -0.02480 0.12950 119 2S 0.25755 -0.03264 0.21482 0.05783 -0.04964 120 15 H 1S 0.04493 0.11382 0.06262 0.00734 -0.11363 121 2S 0.28598 -0.09331 -0.03041 -0.03074 0.04431 122 16 C 1S 0.05513 -0.00113 0.01134 0.00269 0.00001 123 2S 0.01997 -0.05976 -0.00342 -0.03140 -0.02587 124 2PX 0.10087 0.13096 -0.11103 0.09589 -0.10958 125 2PY 0.03744 -0.13578 -0.20414 0.18404 -0.18491 126 2PZ -0.04931 0.07612 0.06178 -0.08312 -0.07397 127 3S -1.77135 0.12260 -0.10748 -0.00957 0.18523 128 3PX 1.19943 -0.12347 -0.31825 -0.10205 0.06930 129 3PY -0.28935 0.11929 -1.16081 -0.16098 0.20124 130 3PZ -1.29975 -0.12806 -0.01352 0.13432 0.09850 131 4XX 0.01214 0.02858 -0.02012 -0.00500 -0.00667 132 4YY -0.00252 -0.02828 0.00832 0.02649 -0.03809 133 4ZZ -0.00424 -0.01172 0.01227 -0.02125 0.04464 134 4XY -0.00208 -0.01468 -0.00867 -0.00408 0.02391 135 4XZ -0.02779 0.00252 -0.00736 0.01477 -0.02430 136 4YZ -0.00111 -0.01623 0.00117 0.00476 0.00336 137 17 H 1S -0.06895 -0.07659 0.05930 -0.02484 0.12949 138 2S -0.25757 -0.03259 -0.21481 0.05799 -0.04953 139 18 H 1S -0.04495 0.11384 -0.06257 0.00739 -0.11361 140 2S -0.28596 -0.09334 0.03035 -0.03073 0.04432 141 19 O 1S -0.00431 0.01240 -0.00557 -0.00026 -0.00861 142 2S 0.03215 -0.00216 0.01300 0.08492 0.06227 143 2PX 0.06333 -0.10441 0.05496 -0.05982 -0.02799 144 2PY -0.01036 0.06618 -0.01692 0.04711 0.10930 145 2PZ -0.00577 0.02803 -0.03823 -0.08028 -0.14347 146 3S -0.00765 -0.31774 0.07889 -0.41185 -0.20956 147 3PX 0.03928 0.07198 0.01410 -0.03379 -0.02314 148 3PY -0.00046 -0.28072 0.00108 -0.14215 -0.05484 149 3PZ -0.02362 0.03023 -0.01581 -0.09145 -0.03179 150 4XX 0.00493 0.03484 0.00568 0.01420 -0.00663 151 4YY 0.01062 -0.06146 0.00713 -0.01550 -0.00576 152 4ZZ 0.00236 0.03797 -0.01301 0.04761 0.01190 153 4XY -0.00460 0.02823 -0.02218 0.02602 0.00350 154 4XZ -0.00106 0.00412 0.00738 0.01173 0.03731 155 4YZ 0.00453 -0.01169 0.01164 -0.00596 0.00326 156 20 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 157 2S -0.03215 -0.00215 -0.01293 0.08494 0.06225 158 2PX -0.06333 -0.10437 -0.05506 -0.05977 -0.02798 159 2PY -0.01036 -0.06618 -0.01701 -0.04709 -0.10925 160 2PZ 0.00575 0.02799 0.03814 -0.08032 -0.14349 161 3S 0.00766 -0.31767 -0.07939 -0.41189 -0.20948 162 3PX -0.03929 0.07204 -0.01407 -0.03378 -0.02318 163 3PY -0.00049 0.28071 0.00133 0.14218 0.05483 164 3PZ 0.02360 0.03023 0.01574 -0.09144 -0.03178 165 4XX -0.00494 0.03484 -0.00566 0.01421 -0.00663 166 4YY -0.01062 -0.06146 -0.00718 -0.01549 -0.00576 167 4ZZ -0.00236 0.03797 0.01307 0.04760 0.01190 168 4XY -0.00460 -0.02823 -0.02222 -0.02600 -0.00349 169 4XZ 0.00106 0.00412 -0.00737 0.01173 0.03730 170 4YZ 0.00453 0.01167 0.01164 0.00594 -0.00327 171 21 C 1S 0.00000 0.00507 0.00000 0.00298 0.01419 172 2S 0.00000 -0.28773 -0.00017 -0.24093 -0.11609 173 2PX -0.00001 -0.37678 -0.00030 -0.46274 -0.23486 174 2PY -0.07963 0.00002 -0.21610 0.00007 0.00009 175 2PZ -0.00002 0.16372 0.00000 -0.04644 -0.07760 176 3S 0.00000 0.77691 0.00043 0.56223 0.14343 177 3PX 0.00002 0.81106 0.00067 1.06140 0.33916 178 3PY 0.00702 0.00003 0.25588 -0.00004 -0.00014 179 3PZ 0.00003 -0.35861 0.00000 0.13598 0.27212 180 4XX 0.00000 -0.02731 0.00000 0.00531 0.01895 181 4YY 0.00000 0.04092 0.00002 0.01631 0.01107 182 4ZZ 0.00000 -0.00172 -0.00001 -0.02062 -0.01367 183 4XY 0.00517 0.00000 0.01082 -0.00001 -0.00001 184 4XZ 0.00000 0.00234 0.00001 0.03194 0.00194 185 4YZ -0.00291 0.00000 0.00304 0.00000 0.00000 186 22 H 1S 0.00001 -0.00251 0.00009 0.19723 0.08020 187 2S 0.00001 0.02737 0.00010 0.20378 0.12774 188 23 H 1S -0.00001 0.03606 -0.00001 -0.06194 -0.02969 189 2S -0.00001 0.02046 -0.00002 -0.03639 -0.12337 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53410 0.54682 0.57017 0.57365 1 1 C 1S -0.00563 0.00197 -0.00158 -0.01611 -0.03649 2 2S 0.24043 0.12050 0.02487 0.08114 -0.12739 3 2PX 0.24225 0.12703 -0.08497 0.17300 -0.16626 4 2PY 0.09150 0.12654 -0.01586 -0.25055 0.29891 5 2PZ -0.05660 0.02615 -0.08680 -0.04493 0.04124 6 3S -0.30107 -0.10692 0.15458 -0.03457 0.75119 7 3PX -0.16675 -0.13501 0.20818 -0.08718 0.26192 8 3PY -0.12928 -0.17926 -0.16470 0.26666 -0.29096 9 3PZ 0.14542 -0.02263 -0.23861 -0.02206 -0.61186 10 4XX -0.00140 -0.00624 0.00006 0.00761 0.02764 11 4YY 0.04610 0.03434 0.00232 -0.01839 -0.06993 12 4ZZ -0.01634 0.00037 0.00635 0.00428 -0.01066 13 4XY 0.00379 0.00183 0.00230 0.02933 0.00356 14 4XZ 0.00864 0.01230 0.00540 -0.01520 0.02860 15 4YZ 0.03571 0.00753 0.00002 -0.03007 -0.00755 16 2 C 1S 0.00180 0.00641 0.01238 0.03624 -0.00186 17 2S 0.08205 0.08047 -0.01306 -0.00523 -0.09635 18 2PX 0.14742 -0.04205 -0.06970 0.05096 -0.06576 19 2PY 0.00076 0.05710 -0.00177 -0.18364 0.07604 20 2PZ 0.09223 -0.06527 -0.01908 0.08084 -0.33009 21 3S 0.22424 -0.11351 -0.40045 0.12300 -0.98696 22 3PX -0.20503 0.20546 0.15658 -0.10529 0.16687 23 3PY 0.25362 -0.02766 -0.21107 0.22027 -0.74806 24 3PZ -0.09968 0.20480 -0.23158 -0.34085 0.27232 25 4XX 0.01059 0.00344 -0.00585 -0.03071 0.03509 26 4YY -0.03744 0.00004 0.00460 0.05799 -0.03432 27 4ZZ 0.04554 0.02365 0.00109 0.01569 -0.03991 28 4XY 0.02720 0.00450 -0.01740 0.03785 -0.04095 29 4XZ -0.03809 -0.01301 0.00015 -0.04592 0.04317 30 4YZ -0.00365 -0.02368 0.00347 0.01377 0.00831 31 3 C 1S 0.00179 0.00641 -0.01238 0.03623 0.00192 32 2S 0.08203 0.08048 0.01308 -0.00544 0.09625 33 2PX 0.14743 -0.04207 0.06966 0.05101 0.06595 34 2PY -0.00074 -0.05711 -0.00181 0.18353 0.07635 35 2PZ 0.09226 -0.06530 0.01903 0.08034 0.33027 36 3S 0.22461 -0.11358 0.40034 0.12153 0.98728 37 3PX -0.20510 0.20550 -0.15644 -0.10524 -0.16712 38 3PY -0.25387 0.02771 -0.21098 -0.21907 -0.74835 39 3PZ -0.09956 0.20487 0.23167 -0.34052 -0.27296 40 4XX 0.01060 0.00344 0.00586 -0.03064 -0.03514 41 4YY -0.03745 0.00004 -0.00460 0.05791 0.03440 42 4ZZ 0.04554 0.02365 -0.00109 0.01561 0.03993 43 4XY -0.02719 -0.00449 -0.01740 -0.03780 -0.04101 44 4XZ -0.03810 -0.01301 -0.00014 -0.04584 -0.04323 45 4YZ 0.00364 0.02368 0.00348 -0.01378 0.00828 46 4 C 1S -0.00563 0.00197 0.00158 -0.01617 0.03646 47 2S 0.24043 0.12049 -0.02491 0.08090 0.12745 48 2PX 0.24228 0.12704 0.08488 0.17279 0.16663 49 2PY -0.09146 -0.12654 -0.01590 0.25009 0.29940 50 2PZ -0.05658 0.02614 0.08682 -0.04477 -0.04124 51 3S -0.30133 -0.10693 -0.15449 -0.03324 -0.75119 52 3PX -0.16685 -0.13502 -0.20810 -0.08679 -0.26209 53 3PY 0.12917 0.17926 -0.16468 -0.26622 -0.29157 54 3PZ 0.14568 -0.02261 0.23856 -0.02319 0.61176 55 4XX -0.00140 -0.00623 -0.00006 0.00767 -0.02763 56 4YY 0.04611 0.03434 -0.00232 -0.01852 0.06988 57 4ZZ -0.01634 0.00037 -0.00635 0.00426 0.01067 58 4XY -0.00379 -0.00184 0.00231 -0.02933 0.00350 59 4XZ 0.00865 0.01230 -0.00540 -0.01517 -0.02862 60 4YZ -0.03570 -0.00752 0.00002 0.03008 -0.00749 61 5 H 1S -0.12793 -0.05377 0.01341 0.12761 -0.16202 62 2S 0.09601 0.02646 0.10861 -0.04070 0.09921 63 6 H 1S -0.12793 -0.05377 -0.01342 0.12733 0.16223 64 2S 0.09594 0.02646 -0.10863 -0.04052 -0.09930 65 7 C 1S 0.01560 -0.00732 -0.05308 0.00443 -0.01016 66 2S 0.06300 0.23117 0.12354 0.14759 -0.21231 67 2PX 0.21088 -0.38931 -0.16948 0.11884 -0.05102 68 2PY 0.15267 0.00981 0.03923 -0.07942 0.12204 69 2PZ 0.00135 -0.07388 0.09133 0.01561 -0.24520 70 3S 0.01017 -0.29976 1.13733 -0.45028 0.77792 71 3PX -0.16772 0.49291 -0.11954 -0.18217 -0.01631 72 3PY -0.29016 0.00552 0.91177 0.28418 0.03925 73 3PZ -0.11901 0.05446 0.34781 -0.00841 0.69120 74 4XX 0.00590 -0.01554 -0.01096 -0.02034 0.00932 75 4YY 0.01910 0.03915 0.00176 0.01235 -0.02745 76 4ZZ 0.00676 -0.00919 -0.00146 0.03424 -0.00807 77 4XY 0.01447 -0.04169 0.01513 0.02008 0.00521 78 4XZ -0.01460 -0.00765 0.02099 -0.00391 -0.00569 79 4YZ -0.01267 0.03251 -0.01288 0.03676 0.00160 80 8 H 1S -0.02057 0.11915 -0.06599 0.15083 -0.02216 81 2S -0.14219 -0.07762 0.44081 0.11693 0.13779 82 9 C 1S 0.01561 -0.00734 0.05308 0.00440 0.01017 83 2S 0.06300 0.23113 -0.12345 0.14725 0.21247 84 2PX 0.21092 -0.38931 0.16932 0.11887 0.05118 85 2PY -0.15264 -0.00988 0.03920 0.07901 0.12216 86 2PZ 0.00135 -0.07387 -0.09136 0.01512 0.24513 87 3S 0.00985 -0.29929 -1.13743 -0.44916 -0.77868 88 3PX -0.16772 0.49283 0.11977 -0.18241 0.01591 89 3PY 0.29031 -0.00573 0.91188 -0.28397 0.03876 90 3PZ -0.11916 0.05465 -0.34762 -0.00737 -0.69112 91 4XX 0.00589 -0.01553 0.01096 -0.02031 -0.00936 92 4YY 0.01911 0.03914 -0.00174 0.01227 0.02746 93 4ZZ 0.00676 -0.00920 0.00145 0.03423 0.00812 94 4XY -0.01446 0.04169 0.01514 -0.02008 0.00517 95 4XZ -0.01461 -0.00764 -0.02099 -0.00393 0.00569 96 4YZ 0.01267 -0.03250 -0.01289 -0.03676 0.00155 97 10 H 1S -0.02056 0.11913 0.06602 0.15074 0.02236 98 2S -0.14228 -0.07746 -0.44079 0.11706 -0.13749 99 11 H 1S -0.12421 -0.02840 -0.01481 0.33744 0.17984 100 2S 0.21041 0.09012 0.04626 -0.05272 0.22140 101 12 H 1S -0.12422 -0.02840 0.01481 0.33776 -0.17929 102 2S 0.21034 0.09013 -0.04632 -0.05237 -0.22157 103 13 C 1S -0.00371 -0.00176 0.00776 -0.00967 -0.00365 104 2S 0.16900 0.03773 -0.02050 0.09800 0.18368 105 2PX -0.24020 0.03386 -0.04979 -0.27588 -0.23652 106 2PY -0.06811 0.12026 0.04403 0.26255 -0.02318 107 2PZ 0.31595 0.21605 0.03901 0.08049 0.24412 108 3S -0.22594 -0.07151 -0.06307 -0.35824 -0.84438 109 3PX 0.27792 -0.07972 0.11513 0.36285 0.57268 110 3PY 0.09035 -0.17316 0.08164 -0.35901 0.36775 111 3PZ -0.34671 -0.29596 -0.08850 -0.02438 -0.63981 112 4XX 0.00585 0.04767 -0.01009 0.00005 0.01471 113 4YY 0.03996 -0.01686 0.00312 -0.02774 -0.00237 114 4ZZ -0.01975 -0.02367 0.00547 0.01840 -0.00923 115 4XY -0.00558 0.01682 0.00019 0.01246 0.00699 116 4XZ -0.02069 0.00016 -0.00985 0.00231 0.00234 117 4YZ 0.01690 0.03141 0.00037 -0.03901 -0.00757 118 14 H 1S -0.14565 -0.15824 0.01565 0.11133 -0.09402 119 2S 0.08334 0.04403 0.01415 0.02280 -0.12915 120 15 H 1S -0.01793 0.14798 -0.02512 0.01409 0.05044 121 2S 0.03862 -0.08090 0.01900 -0.02930 -0.08266 122 16 C 1S -0.00372 -0.00176 -0.00776 -0.00968 0.00364 123 2S 0.16899 0.03773 0.02046 0.09834 -0.18355 124 2PX -0.24018 0.03386 0.04984 -0.27622 0.23613 125 2PY 0.06808 -0.12027 0.04394 -0.26253 -0.02351 126 2PZ 0.31592 0.21606 -0.03904 0.08087 -0.24402 127 3S -0.22583 -0.07155 0.06309 -0.35971 0.84390 128 3PX 0.27789 -0.07972 -0.11524 0.36366 -0.57222 129 3PY -0.09018 0.17318 0.08178 0.35840 0.36814 130 3PZ -0.34664 -0.29597 0.08854 -0.02535 0.63988 131 4XX 0.00585 0.04767 0.01010 0.00009 -0.01471 132 4YY 0.03997 -0.01686 -0.00315 -0.02775 0.00233 133 4ZZ -0.01975 -0.02367 -0.00546 0.01839 0.00926 134 4XY 0.00558 -0.01681 0.00019 -0.01247 0.00695 135 4XZ -0.02068 0.00016 0.00985 0.00232 -0.00234 136 4YZ -0.01690 -0.03141 0.00036 0.03902 -0.00751 137 17 H 1S -0.14565 -0.15824 -0.01564 0.11119 0.09419 138 2S 0.08335 0.04406 -0.01416 0.02258 0.12921 139 18 H 1S -0.01793 0.14798 0.02515 0.01418 -0.05038 140 2S 0.03862 -0.08089 -0.01901 -0.02948 0.08261 141 19 O 1S -0.00684 0.00077 0.01248 -0.00457 0.00377 142 2S 0.08038 -0.16959 -0.09225 -0.00828 -0.00557 143 2PX -0.01583 -0.07260 0.00403 -0.00799 0.01593 144 2PY 0.16017 -0.18228 -0.28465 -0.08661 0.04974 145 2PZ -0.04336 -0.03374 0.05232 -0.04926 -0.06447 146 3S -0.26621 0.62474 0.39566 0.15569 -0.27034 147 3PX 0.03659 0.03192 -0.30858 0.04041 -0.14019 148 3PY -0.07392 0.20180 0.03559 0.04249 -0.05902 149 3PZ 0.04992 -0.15969 0.11010 -0.07116 0.05619 150 4XX 0.01498 -0.04569 0.02723 0.00303 -0.02930 151 4YY -0.01478 -0.00488 0.00371 0.00238 0.00241 152 4ZZ 0.01616 -0.05295 -0.02125 -0.01111 0.00322 153 4XY 0.00091 0.00522 -0.06193 0.00508 -0.01651 154 4XZ 0.02740 -0.04382 -0.04620 -0.00010 0.02624 155 4YZ 0.00168 -0.00883 0.01958 0.00624 -0.00077 156 20 O 1S -0.00684 0.00077 -0.01247 -0.00456 -0.00378 157 2S 0.08039 -0.16961 0.09221 -0.00832 0.00549 158 2PX -0.01584 -0.07258 -0.00405 -0.00793 -0.01594 159 2PY -0.16023 0.18235 -0.28457 0.08650 0.04989 160 2PZ -0.04338 -0.03373 -0.05235 -0.04938 0.06436 161 3S -0.26624 0.62478 -0.39552 0.15524 0.27084 162 3PX 0.03668 0.03181 0.30858 0.04020 0.14026 163 3PY 0.07392 -0.20177 0.03556 -0.04239 -0.05916 164 3PZ 0.04990 -0.15967 -0.11015 -0.07104 -0.05632 165 4XX 0.01498 -0.04569 -0.02724 0.00296 0.02928 166 4YY -0.01478 -0.00488 -0.00371 0.00238 -0.00241 167 4ZZ 0.01616 -0.05296 0.02124 -0.01112 -0.00327 168 4XY -0.00092 -0.00520 -0.06193 -0.00504 -0.01651 169 4XZ 0.02741 -0.04382 0.04617 -0.00004 -0.02623 170 4YZ -0.00168 0.00883 0.01957 -0.00624 -0.00078 171 21 C 1S 0.01481 -0.02373 -0.00001 -0.00488 -0.00001 172 2S -0.12835 0.14511 0.00004 0.04262 0.00007 173 2PX -0.25249 0.23389 0.00005 -0.00948 0.00007 174 2PY -0.00010 0.00016 -0.84184 0.00006 -0.01991 175 2PZ 0.11948 -0.27311 -0.00009 -0.17864 -0.00021 176 3S 0.19942 -0.25618 -0.00007 -0.05976 -0.00012 177 3PX 0.42878 -0.21395 0.00001 -0.01931 -0.00028 178 3PY 0.00018 -0.00026 1.45707 -0.00011 0.06921 179 3PZ -0.20559 0.57007 0.00015 0.50289 0.00063 180 4XX -0.00479 0.01347 0.00000 0.00464 0.00001 181 4YY 0.03158 -0.02820 0.00000 -0.01604 -0.00002 182 4ZZ 0.00024 -0.02571 -0.00001 -0.00239 -0.00001 183 4XY 0.00001 -0.00001 0.07801 0.00001 -0.00726 184 4XZ -0.00653 0.03322 0.00002 0.01472 0.00001 185 4YZ 0.00000 0.00000 -0.03732 -0.00002 0.01228 186 22 H 1S 0.01009 0.13734 0.00004 0.04851 0.00001 187 2S 0.06575 0.09264 0.00003 0.11422 0.00008 188 23 H 1S 0.04565 -0.16923 -0.00002 -0.05858 -0.00010 189 2S 0.04777 -0.08221 0.00001 -0.22651 -0.00030 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S 0.00594 -0.03419 -0.03173 -0.01263 -0.05546 2 2S 0.12932 0.03483 -0.25536 -0.05690 0.18077 3 2PX -0.27986 0.22246 -0.28201 0.07766 0.04383 4 2PY 0.05204 -0.00472 -0.17027 -0.15617 0.20100 5 2PZ -0.11121 0.03124 -0.37525 -0.06255 -0.11233 6 3S 0.08214 0.46139 0.36790 0.53627 -0.25847 7 3PX 0.24746 -0.02102 0.26719 0.01718 0.05754 8 3PY -0.07510 -0.24483 0.10799 0.23240 -0.45514 9 3PZ -0.00950 -0.70393 0.43462 -0.23738 -0.19074 10 4XX -0.00735 0.01966 0.00897 0.02717 0.03745 11 4YY 0.02017 -0.00659 -0.04867 -0.03027 -0.04947 12 4ZZ 0.01934 -0.03015 -0.06213 -0.00615 -0.02547 13 4XY -0.00810 -0.00557 -0.03206 -0.00823 0.00424 14 4XZ -0.02571 -0.00240 0.07267 -0.02851 0.02727 15 4YZ 0.00022 -0.00216 -0.00731 0.02142 -0.01832 16 2 C 1S 0.00886 0.00936 0.02908 0.02169 0.02630 17 2S 0.08567 -0.05700 -0.18625 0.03486 -0.02390 18 2PX -0.02970 0.31441 0.00975 0.32415 0.16998 19 2PY 0.08522 -0.13187 -0.06474 0.14515 -0.05250 20 2PZ 0.07147 -0.07068 -0.13893 0.12594 -0.36225 21 3S -0.15522 -0.30122 0.35852 -0.46927 0.01156 22 3PX 0.07622 -0.28543 -0.07163 -0.30988 -0.15394 23 3PY -0.26314 -0.03774 0.04291 -0.97354 0.04364 24 3PZ -0.23877 -0.54101 -0.00877 -0.40642 0.12390 25 4XX -0.00088 0.00086 0.00583 0.01251 -0.01638 26 4YY 0.00432 -0.01006 -0.03165 -0.02123 0.03420 27 4ZZ 0.01251 0.00566 0.03950 0.02513 0.01699 28 4XY 0.02271 0.02078 -0.02104 0.01567 0.01089 29 4XZ -0.01222 -0.00588 -0.05174 0.02296 -0.04419 30 4YZ -0.00257 0.00999 0.01164 0.02274 0.01010 31 3 C 1S 0.00894 -0.00926 0.02909 0.02171 -0.02629 32 2S 0.08518 0.05784 -0.18625 0.03479 0.02396 33 2PX -0.02670 -0.31458 0.00975 0.32420 -0.16979 34 2PY -0.08398 -0.13267 0.06475 -0.14504 -0.05268 35 2PZ 0.07094 0.07141 -0.13891 0.12551 0.36225 36 3S -0.15750 0.29962 0.35859 -0.46953 -0.01202 37 3PX 0.07340 0.28614 -0.07164 -0.31002 0.15380 38 3PY 0.26312 -0.03515 -0.04294 0.97357 0.04442 39 3PZ -0.24371 0.53857 -0.00884 -0.40637 -0.12406 40 4XX -0.00088 -0.00089 0.00582 0.01251 0.01639 41 4YY 0.00423 0.01013 -0.03164 -0.02121 -0.03422 42 4ZZ 0.01258 -0.00553 0.03950 0.02513 -0.01696 43 4XY -0.02292 0.02054 0.02105 -0.01567 0.01089 44 4XZ -0.01229 0.00575 -0.05174 0.02292 0.04421 45 4YZ 0.00248 0.01000 -0.01166 -0.02275 0.01009 46 4 C 1S 0.00564 0.03424 -0.03173 -0.01269 0.05545 47 2S 0.12966 -0.03356 -0.25534 -0.05678 -0.18083 48 2PX -0.27769 -0.22499 -0.28203 0.07759 -0.04377 49 2PY -0.05191 -0.00512 0.17028 0.15599 0.20110 50 2PZ -0.11090 -0.03231 -0.37525 -0.06266 0.11230 51 3S 0.08600 -0.46056 0.36785 0.53629 0.25888 52 3PX 0.24706 0.02333 0.26721 0.01744 -0.05753 53 3PY 0.07725 -0.24432 -0.10796 -0.23183 -0.45533 54 3PZ -0.01568 0.70372 0.43465 -0.23784 0.19052 55 4XX -0.00718 -0.01972 0.00896 0.02720 -0.03743 56 4YY 0.02014 0.00677 -0.04866 -0.03032 0.04945 57 4ZZ 0.01906 0.03033 -0.06213 -0.00618 0.02545 58 4XY 0.00815 -0.00551 0.03206 0.00824 0.00423 59 4XZ -0.02574 0.00214 0.07267 -0.02847 -0.02728 60 4YZ -0.00021 -0.00216 0.00732 -0.02141 -0.01834 61 5 H 1S 0.05432 -0.07856 -0.31627 -0.09182 -0.17411 62 2S 0.01565 0.21887 -0.00293 0.11497 0.10990 63 6 H 1S 0.05365 0.07912 -0.31627 -0.09201 0.17400 64 2S 0.01759 -0.21870 -0.00293 0.11516 -0.10981 65 7 C 1S 0.01718 -0.01926 -0.01706 -0.00679 0.02229 66 2S 0.29021 -0.05804 -0.03847 -0.11539 0.01572 67 2PX -0.15460 0.40911 -0.01952 -0.05586 -0.07505 68 2PY 0.16970 0.32240 -0.18692 0.12297 -0.33182 69 2PZ 0.13921 -0.13145 0.03312 -0.06763 0.14266 70 3S -0.16148 0.37639 -0.12915 0.36391 0.14458 71 3PX 0.44696 -1.04921 0.00348 -0.00379 0.25003 72 3PY -0.46823 -0.06669 0.39699 -0.31388 0.76155 73 3PZ -0.25046 0.11075 0.04094 -0.04648 -0.13346 74 4XX 0.01758 0.03023 -0.01017 0.01022 -0.04522 75 4YY 0.04879 -0.05316 -0.02622 0.00996 0.06453 76 4ZZ -0.02188 0.02929 -0.00096 -0.03994 -0.00360 77 4XY -0.03360 -0.00095 -0.00222 0.00514 0.00138 78 4XZ -0.02813 -0.00459 0.00235 0.01021 -0.00387 79 4YZ 0.02371 -0.01264 -0.00916 -0.05939 0.00981 80 8 H 1S 0.08045 -0.11241 -0.04668 -0.30009 0.19561 81 2S -0.34618 0.08280 0.19253 -0.04796 0.13943 82 9 C 1S 0.01699 0.01942 -0.01706 -0.00680 -0.02230 83 2S 0.28971 0.06080 -0.03844 -0.11546 -0.01584 84 2PX -0.15074 -0.41058 -0.01954 -0.05568 0.07505 85 2PY -0.17278 0.32076 0.18696 -0.12280 -0.33186 86 2PZ 0.13803 0.13279 0.03314 -0.06753 -0.14272 87 3S -0.15788 -0.37792 -0.12918 0.36472 -0.14423 88 3PX 0.43701 1.05343 0.00355 -0.00427 -0.25007 89 3PY 0.46869 -0.06226 -0.39710 0.31305 0.76174 90 3PZ -0.24949 -0.11308 0.04086 -0.04630 0.13352 91 4XX 0.01786 -0.03007 -0.01018 0.01019 0.04524 92 4YY 0.04829 0.05362 -0.02621 0.00998 -0.06453 93 4ZZ -0.02161 -0.02949 -0.00096 -0.03993 0.00356 94 4XY 0.03361 -0.00063 0.00222 -0.00514 0.00137 95 4XZ -0.02816 0.00432 0.00235 0.01020 0.00388 96 4YZ -0.02357 -0.01285 0.00915 0.05940 0.00985 97 10 H 1S 0.07936 0.11316 -0.04666 -0.29999 -0.19587 98 2S -0.34526 -0.08599 0.19253 -0.04766 -0.13945 99 11 H 1S 0.04969 -0.01751 -0.06014 -0.04091 -0.15382 100 2S -0.08928 0.05215 0.08310 -0.42051 0.05189 101 12 H 1S 0.04947 0.01812 -0.06016 -0.04100 0.15375 102 2S -0.08892 -0.05309 0.08310 -0.42045 -0.05219 103 13 C 1S -0.00587 -0.00321 -0.01173 -0.00303 -0.02001 104 2S 0.00902 0.03731 0.07003 -0.06133 0.05905 105 2PX -0.01216 0.09682 -0.13854 0.11842 0.17774 106 2PY 0.27893 -0.02595 0.09682 0.27460 -0.27647 107 2PZ -0.03272 -0.05774 0.14592 -0.15837 -0.13702 108 3S -0.24768 -0.11984 -0.03670 -0.09635 -0.38055 109 3PX 0.02253 -0.28201 0.27187 -0.31578 -0.48864 110 3PY -0.50065 0.34112 -0.07026 -0.64342 0.55977 111 3PZ 0.09861 0.11691 -0.24104 0.47743 0.39480 112 4XX 0.01861 0.01564 0.00731 0.02497 -0.00747 113 4YY -0.05384 -0.00822 0.01427 -0.06543 -0.03104 114 4ZZ 0.01853 -0.00029 -0.01550 0.01609 0.01499 115 4XY -0.01117 0.00922 -0.01495 -0.03493 0.00993 116 4XZ 0.01931 0.01856 -0.00465 0.02931 0.03334 117 4YZ 0.00129 -0.00668 0.01440 0.03398 -0.00648 118 14 H 1S 0.05004 0.00941 -0.15020 0.03702 0.02389 119 2S 0.05649 -0.08802 -0.01945 0.23088 -0.03207 120 15 H 1S 0.04358 0.01084 -0.09631 0.10367 -0.02477 121 2S -0.00584 -0.09283 -0.08774 0.14014 0.04389 122 16 C 1S -0.00590 0.00315 -0.01173 -0.00304 0.02001 123 2S 0.00931 -0.03719 0.07001 -0.06131 -0.05910 124 2PX -0.01114 -0.09701 -0.13851 0.11858 -0.17757 125 2PY -0.27866 -0.02878 -0.09687 -0.27444 -0.27666 126 2PZ -0.03335 0.05745 0.14590 -0.15848 0.13689 127 3S -0.24848 0.11733 -0.03662 -0.09656 0.38052 128 3PX 0.01962 0.28224 0.27178 -0.31623 0.48822 129 3PY 0.49766 0.34618 0.07037 0.64297 0.56028 130 3PZ 0.09999 -0.11590 -0.24099 0.47769 -0.39441 131 4XX 0.01874 -0.01546 0.00730 0.02496 0.00748 132 4YY -0.05391 0.00769 0.01428 -0.06544 0.03101 133 4ZZ 0.01853 0.00047 -0.01550 0.01609 -0.01498 134 4XY 0.01109 0.00931 0.01495 0.03493 0.00996 135 4XZ 0.01949 -0.01837 -0.00465 0.02935 -0.03331 136 4YZ -0.00123 -0.00669 -0.01440 -0.03397 -0.00651 137 17 H 1S 0.05017 -0.00890 -0.15018 0.03699 -0.02387 138 2S 0.05576 0.08859 -0.01944 0.23082 0.03225 139 18 H 1S 0.04366 -0.01037 -0.09632 0.10370 0.02484 140 2S -0.00667 0.09275 -0.08770 0.14016 -0.04373 141 19 O 1S -0.00071 0.00088 0.00393 0.00281 -0.00559 142 2S 0.14501 -0.07454 -0.02416 -0.12860 0.01185 143 2PX -0.02977 0.06664 -0.01762 -0.02360 -0.08602 144 2PY 0.05398 0.03389 -0.03973 0.12467 -0.05798 145 2PZ 0.11973 -0.08309 0.00201 -0.03876 -0.05791 146 3S -0.41796 -0.12357 0.05885 0.22973 0.23285 147 3PX 0.02851 -0.06879 0.02943 0.00902 0.13487 148 3PY -0.09387 -0.04950 -0.06803 0.04130 0.00769 149 3PZ -0.04680 0.16682 -0.01203 0.04071 -0.02847 150 4XX 0.04456 -0.04111 0.00667 -0.04046 0.03513 151 4YY 0.01089 -0.01295 -0.00890 -0.03627 -0.01874 152 4ZZ 0.05742 -0.04061 -0.00432 -0.04198 -0.00243 153 4XY 0.02374 -0.03580 0.00069 -0.02320 0.00374 154 4XZ -0.02246 0.05852 -0.01144 0.00161 -0.02439 155 4YZ -0.01679 0.02148 -0.00409 0.00720 -0.00298 156 20 O 1S -0.00070 -0.00089 0.00392 0.00281 0.00559 157 2S 0.14429 0.07588 -0.02416 -0.12860 -0.01195 158 2PX -0.02914 -0.06693 -0.01763 -0.02361 0.08602 159 2PY -0.05425 0.03341 0.03973 -0.12465 -0.05809 160 2PZ 0.11895 0.08420 0.00202 -0.03881 0.05789 161 3S -0.41894 0.11977 0.05890 0.22962 -0.23272 162 3PX 0.02787 0.06908 0.02946 0.00899 -0.13488 163 3PY 0.09432 -0.04865 0.06802 -0.04125 0.00770 164 3PZ -0.04520 -0.16729 -0.01204 0.04077 0.02853 165 4XX 0.04418 0.04153 0.00667 -0.04044 -0.03516 166 4YY 0.01076 0.01305 -0.00891 -0.03628 0.01871 167 4ZZ 0.05703 0.04114 -0.00432 -0.04199 0.00240 168 4XY -0.02339 -0.03602 -0.00069 0.02321 0.00375 169 4XZ -0.02192 -0.05874 -0.01145 0.00162 0.02439 170 4YZ 0.01657 0.02163 0.00409 -0.00721 -0.00299 171 21 C 1S 0.01339 0.00006 -0.00393 -0.00911 0.00000 172 2S -0.13393 -0.00060 0.01475 0.00604 -0.00001 173 2PX -0.31968 -0.00148 0.04695 0.11430 0.00004 174 2PY 0.00139 -0.28183 -0.00001 0.00004 0.00408 175 2PZ 0.28014 0.00126 -0.03447 -0.08444 -0.00002 176 3S 0.20422 0.00090 0.07412 0.04481 0.00006 177 3PX 1.23012 0.00574 -0.08587 -0.44174 -0.00017 178 3PY -0.00224 0.46356 0.00001 -0.00009 -0.04101 179 3PZ -0.95379 -0.00436 0.09764 0.31130 0.00009 180 4XX -0.02724 -0.00013 -0.00285 0.01225 0.00000 181 4YY 0.03110 0.00014 0.00298 0.02450 0.00001 182 4ZZ 0.03339 0.00016 -0.00042 -0.05074 -0.00002 183 4XY -0.00002 0.00163 0.00000 0.00000 0.00913 184 4XZ 0.03159 0.00015 -0.00663 -0.01388 -0.00001 185 4YZ -0.00009 0.02012 0.00000 0.00000 0.00020 186 22 H 1S 0.20353 0.00097 -0.03742 -0.10419 -0.00006 187 2S 0.10946 0.00053 0.00857 -0.05202 -0.00003 188 23 H 1S 0.23744 0.00110 -0.02161 -0.21992 -0.00010 189 2S 0.56470 0.00262 -0.08102 -0.10695 -0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69177 0.72548 0.73815 1 1 C 1S -0.02707 0.01105 0.00309 0.00262 0.01279 2 2S 0.03193 0.07474 -0.11107 0.06391 -0.01143 3 2PX -0.20963 -0.42527 -0.03949 0.10126 0.28314 4 2PY 0.11671 -0.02753 -0.03271 0.01839 -0.22136 5 2PZ -0.17572 -0.32679 -0.09972 0.03114 0.05308 6 3S -0.27773 -0.33991 -0.06845 0.21072 0.31231 7 3PX 0.34107 0.67924 -0.04584 -0.30921 -0.49923 8 3PY -0.37541 -0.37660 -0.06247 -0.11395 0.00577 9 3PZ 0.24937 0.65693 0.30937 -0.15585 -0.61323 10 4XX 0.00580 -0.00644 0.00539 -0.00330 -0.00986 11 4YY -0.02393 -0.00064 -0.01209 0.01485 0.02901 12 4ZZ -0.01606 0.01299 -0.00241 0.00507 0.00715 13 4XY 0.00470 0.00628 -0.00836 0.00299 0.00716 14 4XZ 0.04811 0.00090 0.02598 -0.00399 -0.00669 15 4YZ 0.00862 -0.00422 -0.05506 0.02040 -0.01718 16 2 C 1S 0.01397 0.00842 0.01429 0.00263 -0.00059 17 2S -0.21848 -0.01741 -0.19795 -0.20499 -0.02587 18 2PX -0.26824 0.02130 0.00019 -0.60145 -0.31945 19 2PY -0.18280 0.00762 -0.29999 0.00467 0.13174 20 2PZ -0.06303 0.03472 0.04330 0.05529 -0.20379 21 3S 0.74010 0.24348 0.43028 0.65658 -0.46670 22 3PX 0.39119 -0.13894 0.38479 1.28404 0.57599 23 3PY 0.61106 0.01684 0.67421 -0.02747 -0.44648 24 3PZ -0.24655 -0.38560 0.09317 -0.44618 -0.10067 25 4XX -0.00163 -0.01035 -0.01113 0.01101 -0.01417 26 4YY 0.01557 0.00522 0.03445 -0.03788 0.00752 27 4ZZ -0.01441 0.00482 -0.01711 0.00587 -0.01529 28 4XY -0.00391 -0.02113 -0.01554 -0.00186 -0.02190 29 4XZ -0.03870 -0.02207 0.00295 -0.00525 0.01397 30 4YZ -0.01260 0.02804 -0.00585 -0.01374 0.01526 31 3 C 1S -0.01397 -0.00843 0.01428 0.00264 0.00060 32 2S 0.21854 0.01758 -0.19788 -0.20496 0.02614 33 2PX 0.26832 -0.02132 0.00011 -0.60136 0.31960 34 2PY -0.18288 0.00737 0.29998 -0.00467 0.13154 35 2PZ 0.06295 -0.03476 0.04325 0.05537 0.20330 36 3S -0.74033 -0.24388 0.42961 0.65684 0.46618 37 3PX -0.39138 0.13876 0.38503 1.28403 -0.57634 38 3PY 0.61134 0.01740 -0.67395 0.02741 -0.44604 39 3PZ 0.24668 0.38553 0.09343 -0.44625 0.10172 40 4XX 0.00163 0.01037 -0.01113 0.01102 0.01414 41 4YY -0.01559 -0.00525 0.03445 -0.03788 -0.00750 42 4ZZ 0.01442 -0.00480 -0.01712 0.00589 0.01533 43 4XY -0.00391 -0.02114 0.01552 0.00186 -0.02189 44 4XZ 0.03871 0.02206 0.00298 -0.00527 -0.01398 45 4YZ -0.01261 0.02804 0.00587 0.01374 0.01521 46 4 C 1S 0.02706 -0.01105 0.00308 0.00262 -0.01282 47 2S -0.03194 -0.07465 -0.11113 0.06393 0.01152 48 2PX 0.20964 0.42530 -0.03914 0.10115 -0.28299 49 2PY 0.11676 -0.02752 0.03270 -0.01842 -0.22123 50 2PZ 0.17571 0.32685 -0.09943 0.03107 -0.05326 51 3S 0.27783 0.34000 -0.06805 0.21058 -0.31277 52 3PX -0.34105 -0.67917 -0.04640 -0.30905 0.49907 53 3PY -0.37553 -0.37668 0.06217 0.11394 0.00537 54 3PZ -0.24946 -0.65720 0.30862 -0.15556 0.61345 55 4XX -0.00579 0.00643 0.00540 -0.00329 0.00989 56 4YY 0.02392 0.00065 -0.01210 0.01485 -0.02903 57 4ZZ 0.01605 -0.01298 -0.00241 0.00506 -0.00717 58 4XY 0.00470 0.00628 0.00836 -0.00299 0.00715 59 4XZ -0.04812 -0.00093 0.02596 -0.00398 0.00670 60 4YZ 0.00860 -0.00426 0.05507 -0.02040 -0.01716 61 5 H 1S -0.12503 0.04823 0.07859 0.01081 0.11882 62 2S 0.07857 -0.20178 -0.22975 0.01107 0.02320 63 6 H 1S 0.12495 -0.04829 0.07858 0.01078 -0.11896 64 2S -0.07852 0.20194 -0.22955 0.01105 -0.02319 65 7 C 1S -0.00302 -0.01237 0.01251 -0.01722 -0.00356 66 2S -0.14491 0.01096 -0.24292 -0.17823 -0.30947 67 2PX 0.25111 0.24593 0.00244 0.08654 0.33632 68 2PY -0.09193 0.03576 0.19388 0.05969 -0.35314 69 2PZ -0.00407 0.02769 -0.30359 0.10753 0.10835 70 3S 0.82834 0.15671 0.58340 0.73323 1.81399 71 3PX -0.69242 -0.66914 -0.20406 -0.10517 -0.96937 72 3PY 0.46502 -0.11375 -0.42036 -0.34468 1.05977 73 3PZ 0.46831 0.05518 0.52447 0.00362 0.36086 74 4XX -0.01584 0.02125 0.02836 0.00624 -0.02785 75 4YY 0.01912 -0.00451 -0.00310 -0.01198 0.05515 76 4ZZ -0.00199 -0.00771 -0.03120 -0.02418 -0.01514 77 4XY 0.00552 0.00004 0.01235 0.04184 0.01505 78 4XZ -0.01721 -0.01093 -0.01009 -0.00442 -0.00250 79 4YZ 0.00195 -0.00794 0.01283 -0.01986 -0.00169 80 8 H 1S 0.03766 -0.14261 0.09268 -0.15542 0.00489 81 2S 0.30784 0.04328 -0.05776 -0.10475 0.30443 82 9 C 1S 0.00301 0.01236 0.01252 -0.01722 0.00356 83 2S 0.14488 -0.01084 -0.24293 -0.17817 0.30955 84 2PX -0.25111 -0.24590 0.00232 0.08645 -0.33620 85 2PY -0.09195 0.03587 -0.19384 -0.05977 -0.35320 86 2PZ 0.00410 -0.02747 -0.30358 0.10746 -0.10834 87 3S -0.82822 -0.15689 0.58320 0.73303 -1.81388 88 3PX 0.69244 0.66926 -0.20367 -0.10500 0.96933 89 3PY 0.46514 -0.11391 0.42050 0.34474 1.05997 90 3PZ -0.46833 -0.05556 0.52444 0.00386 -0.36072 91 4XX 0.01584 -0.02127 0.02834 0.00626 0.02782 92 4YY -0.01912 0.00451 -0.00311 -0.01199 -0.05513 93 4ZZ 0.00199 0.00773 -0.03120 -0.02418 0.01514 94 4XY 0.00552 0.00003 -0.01236 -0.04184 0.01504 95 4XZ 0.01721 0.01094 -0.01008 -0.00442 0.00246 96 4YZ 0.00197 -0.00792 -0.01283 0.01986 -0.00174 97 10 H 1S -0.03778 0.14249 0.09277 -0.15542 -0.00474 98 2S -0.30784 -0.04328 -0.05787 -0.10463 -0.30464 99 11 H 1S -0.00800 -0.11811 0.09494 -0.08247 -0.11903 100 2S -0.08415 0.02826 0.18090 0.03281 0.15544 101 12 H 1S 0.00795 0.11802 0.09505 -0.08247 0.11913 102 2S 0.08404 -0.02841 0.18093 0.03270 -0.15570 103 13 C 1S 0.03344 -0.01269 0.00232 -0.02057 -0.00224 104 2S -0.36319 0.14248 -0.06152 0.07660 0.02996 105 2PX 0.18185 -0.05328 0.11958 -0.02760 -0.17403 106 2PY 0.43152 -0.38022 0.03932 0.27251 -0.05978 107 2PZ -0.18932 0.00874 0.21915 0.14523 0.11630 108 3S 1.35458 -0.49364 -0.19865 -0.88299 -0.04525 109 3PX -0.73042 0.17911 -0.18231 0.18471 0.57173 110 3PY -1.10599 1.17789 -0.02544 -0.60375 0.56083 111 3PZ 0.70748 -0.22571 -0.55601 -0.47810 -0.48918 112 4XX -0.00854 0.02159 0.02302 -0.02159 0.01867 113 4YY 0.03529 -0.03474 -0.01661 -0.01566 -0.00761 114 4ZZ -0.01896 0.01540 -0.02913 0.00281 -0.01239 115 4XY -0.00599 0.00585 0.08187 0.00065 0.00117 116 4XZ -0.00445 -0.02044 0.01862 0.04490 -0.02133 117 4YZ 0.00855 0.00059 0.01216 -0.02206 0.00457 118 14 H 1S 0.08928 -0.09927 -0.11470 -0.01212 -0.17247 119 2S 0.27924 -0.27596 -0.11293 -0.12625 -0.24072 120 15 H 1S 0.16704 -0.09452 0.26504 -0.14314 0.00023 121 2S 0.29325 -0.23791 -0.07193 0.08442 -0.29267 122 16 C 1S -0.03343 0.01269 0.00233 -0.02057 0.00227 123 2S 0.36317 -0.14244 -0.06156 0.07657 -0.02993 124 2PX -0.18183 0.05329 0.11954 -0.02743 0.17432 125 2PY 0.43146 -0.38020 -0.03955 -0.27248 -0.05963 126 2PZ 0.18927 -0.00894 0.21922 0.14513 -0.11643 127 3S -1.35450 0.49371 -0.19857 -0.88293 0.04553 128 3PX 0.73039 -0.17923 -0.18213 0.18421 -0.57269 129 3PY -1.10573 1.17792 0.02607 0.60377 0.56068 130 3PZ -0.70737 0.22621 -0.55619 -0.47772 0.48968 131 4XX 0.00855 -0.02160 0.02303 -0.02159 -0.01862 132 4YY -0.03530 0.03474 -0.01660 -0.01567 0.00759 133 4ZZ 0.01897 -0.01538 -0.02915 0.00281 0.01239 134 4XY -0.00596 0.00590 -0.08187 -0.00066 0.00118 135 4XZ 0.00446 0.02043 0.01862 0.04491 0.02132 136 4YZ 0.00853 0.00059 -0.01215 0.02206 0.00451 137 17 H 1S -0.08927 0.09935 -0.11470 -0.01207 0.17251 138 2S -0.27916 0.27607 -0.11286 -0.12615 0.24108 139 18 H 1S -0.16701 0.09437 0.26510 -0.14313 0.00010 140 2S -0.29319 0.23799 -0.07188 0.08453 0.29291 141 19 O 1S 0.00306 0.00532 0.00254 0.01048 0.00590 142 2S 0.08952 0.08648 0.03193 -0.03921 0.05293 143 2PX 0.07768 0.11954 0.13653 0.13296 0.06780 144 2PY 0.03030 0.05692 0.09918 0.07878 0.01605 145 2PZ 0.01280 0.13665 0.09683 0.01336 0.01197 146 3S -0.51411 -0.46001 -0.39368 -0.21364 -0.50758 147 3PX -0.13522 -0.12461 -0.21863 -0.22020 -0.19596 148 3PY -0.08222 -0.06042 -0.05737 -0.05995 -0.10743 149 3PZ 0.06455 -0.00466 0.05046 0.05644 0.12982 150 4XX 0.01615 0.00966 -0.03323 -0.01996 0.01822 151 4YY 0.02506 0.03828 0.02548 -0.01240 -0.00105 152 4ZZ 0.01863 0.02236 0.01078 0.00366 0.02300 153 4XY -0.00929 -0.00120 -0.00983 -0.00299 -0.02225 154 4XZ 0.01857 0.00569 0.04168 -0.00042 0.02493 155 4YZ 0.02211 0.01685 0.00350 0.02438 0.03999 156 20 O 1S -0.00306 -0.00532 0.00254 0.01048 -0.00590 157 2S -0.08958 -0.08655 0.03186 -0.03917 -0.05300 158 2PX -0.07769 -0.11961 0.13644 0.13297 -0.06774 159 2PY 0.03024 0.05696 -0.09915 -0.07876 0.01600 160 2PZ -0.01282 -0.13673 0.09673 0.01338 -0.01192 161 3S 0.51423 0.46030 -0.39339 -0.21369 0.50766 162 3PX 0.13523 0.12472 -0.21859 -0.22020 0.19592 163 3PY -0.08221 -0.06046 0.05730 0.05993 -0.10741 164 3PZ -0.06455 0.00462 0.05051 0.05640 -0.12980 165 4XX -0.01617 -0.00965 -0.03324 -0.01996 -0.01823 166 4YY -0.02509 -0.03831 0.02545 -0.01238 0.00102 167 4ZZ -0.01865 -0.02237 0.01076 0.00366 -0.02303 168 4XY -0.00928 -0.00120 0.00982 0.00298 -0.02224 169 4XZ -0.01857 -0.00571 0.04168 -0.00043 -0.02491 170 4YZ 0.02211 0.01684 -0.00349 -0.02438 0.04001 171 21 C 1S 0.00000 0.00000 0.00619 -0.02053 -0.00001 172 2S 0.00000 0.00003 -0.09204 -0.00952 0.00001 173 2PX 0.00001 -0.00001 0.01957 -0.03797 -0.00001 174 2PY 0.01456 0.05927 0.00001 0.00000 -0.04080 175 2PZ -0.00002 -0.00007 0.15465 -0.04686 0.00003 176 3S 0.00003 0.00000 0.06212 0.10418 -0.00002 177 3PX -0.00006 0.00007 -0.30950 -0.03025 -0.00008 178 3PY -0.01167 -0.09542 -0.00004 0.00002 0.17811 179 3PZ 0.00009 0.00021 -0.41108 0.24280 -0.00010 180 4XX 0.00000 0.00000 0.00406 0.01177 -0.00002 181 4YY 0.00001 0.00001 -0.02021 0.00829 0.00000 182 4ZZ -0.00001 -0.00001 0.01101 -0.04668 0.00001 183 4XY -0.00649 -0.01353 0.00000 0.00000 -0.00509 184 4XZ 0.00000 0.00002 -0.05214 0.01093 -0.00003 185 4YZ 0.00623 -0.00342 0.00000 0.00001 0.00594 186 22 H 1S -0.00003 0.00005 -0.20244 -0.11891 -0.00017 187 2S 0.00001 0.00006 -0.17286 0.04202 0.00007 188 23 H 1S -0.00005 -0.00009 0.13359 -0.27279 0.00006 189 2S -0.00004 -0.00004 0.03667 0.00109 -0.00003 86 87 88 89 90 V V V V V Eigenvalues -- 0.74708 0.76305 0.80486 0.81301 0.82474 1 1 C 1S -0.01221 -0.02004 0.02024 0.01430 0.00356 2 2S 0.02231 0.21873 -0.05084 -0.07750 -0.04121 3 2PX 0.22107 0.07105 -0.06551 -0.17882 0.09733 4 2PY -0.11367 -0.16083 0.17427 0.23602 0.00308 5 2PZ 0.05025 -0.20228 -0.02547 -0.05888 -0.06326 6 3S 0.27164 -0.95289 -0.57512 0.97462 -0.19775 7 3PX -0.16994 -0.23176 0.28370 0.25722 -0.19311 8 3PY 0.25386 0.45438 -0.64319 -0.65011 0.08910 9 3PZ -0.39428 0.45510 0.66264 -0.05533 0.20526 10 4XX 0.02253 0.02451 -0.00098 -0.04547 0.00856 11 4YY -0.01615 -0.00380 -0.02835 0.01700 -0.00641 12 4ZZ -0.00168 -0.02143 0.02641 0.02661 -0.00916 13 4XY -0.00061 0.02102 -0.00258 -0.02251 0.01102 14 4XZ 0.00213 -0.00215 -0.01637 -0.00747 -0.01046 15 4YZ 0.05014 -0.05556 -0.00008 0.02726 -0.02499 16 2 C 1S 0.01329 0.00256 -0.01210 -0.01071 -0.00456 17 2S 0.02109 0.13464 0.15469 0.27160 -0.12684 18 2PX -0.05423 -0.03432 0.34002 0.02900 -0.08320 19 2PY 0.28872 0.10286 0.08669 0.12306 -0.03061 20 2PZ -0.05026 -0.55733 0.16218 0.18852 -0.06280 21 3S -0.25805 0.13560 -0.58152 -0.73602 0.49449 22 3PX 0.13944 -0.12717 -1.21175 -0.01519 0.14561 23 3PY -1.04269 0.00934 -0.02333 -0.13545 0.11016 24 3PZ -0.15842 1.26015 0.06890 -0.78517 0.23271 25 4XX 0.01098 -0.03176 -0.02418 -0.00883 0.00131 26 4YY -0.03197 0.02713 0.03336 0.01842 -0.01717 27 4ZZ 0.01939 0.03469 -0.01518 -0.00202 0.00396 28 4XY -0.00145 -0.00034 -0.01275 0.00435 -0.00288 29 4XZ -0.00289 -0.00951 0.01783 -0.00125 0.00678 30 4YZ 0.00551 0.04400 0.00465 -0.01691 0.00797 31 3 C 1S 0.01329 0.00257 0.01210 -0.01071 -0.00455 32 2S 0.02106 0.13452 -0.15461 0.27153 -0.12684 33 2PX -0.05432 -0.03459 -0.34002 0.02896 -0.08318 34 2PY -0.28880 -0.10289 0.08670 -0.12309 0.03060 35 2PZ -0.05039 -0.55751 -0.16222 0.18853 -0.06283 36 3S -0.25828 0.13578 0.58136 -0.73564 0.49437 37 3PX 0.13955 -0.12654 1.21178 -0.01504 0.14550 38 3PY 1.04298 -0.00933 -0.02334 0.13537 -0.11004 39 3PZ -0.15835 1.26003 -0.06874 -0.78523 0.23264 40 4XX 0.01097 -0.03177 0.02418 -0.00884 0.00132 41 4YY -0.03196 0.02715 -0.03337 0.01843 -0.01717 42 4ZZ 0.01938 0.03467 0.01519 -0.00202 0.00396 43 4XY 0.00146 0.00036 -0.01275 -0.00434 0.00288 44 4XZ -0.00289 -0.00950 -0.01783 -0.00125 0.00678 45 4YZ -0.00552 -0.04402 0.00464 0.01691 -0.00798 46 4 C 1S -0.01221 -0.02003 -0.02024 0.01431 0.00356 47 2S 0.02232 0.21874 0.05084 -0.07751 -0.04128 48 2PX 0.22121 0.07124 0.06547 -0.17872 0.09732 49 2PY 0.11378 0.16105 0.17426 -0.23608 -0.00296 50 2PZ 0.05030 -0.20231 0.02545 -0.05897 -0.06327 51 3S 0.27177 -0.95285 0.57506 0.97435 -0.19737 52 3PX -0.17015 -0.23213 -0.28366 0.25687 -0.19295 53 3PY -0.25385 -0.45442 -0.64313 0.65047 -0.08943 54 3PZ -0.39468 0.45489 -0.66258 -0.05491 0.20515 55 4XX 0.02253 0.02451 0.00099 -0.04548 0.00856 56 4YY -0.01613 -0.00379 0.02835 0.01700 -0.00640 57 4ZZ -0.00169 -0.02142 -0.02642 0.02661 -0.00917 58 4XY 0.00061 -0.02102 -0.00258 0.02251 -0.01102 59 4XZ 0.00213 -0.00216 0.01637 -0.00747 -0.01046 60 4YZ -0.05013 0.05557 -0.00007 -0.02726 0.02499 61 5 H 1S -0.15962 -0.03624 0.01135 0.02820 0.08469 62 2S 0.32043 -0.11167 -0.43474 -0.20959 -0.17885 63 6 H 1S -0.15955 -0.03614 -0.01138 0.02824 0.08470 64 2S 0.32049 -0.11174 0.43469 -0.20990 -0.17875 65 7 C 1S 0.00483 -0.00630 0.00771 0.00233 -0.02182 66 2S -0.13192 0.14664 -0.06513 0.03749 0.01830 67 2PX 0.01067 0.16294 0.14950 0.09575 0.02936 68 2PY -0.02948 0.09334 -0.45786 -0.11418 0.01693 69 2PZ -0.02771 0.20274 -0.16799 -0.02386 -0.01195 70 3S 0.12618 0.23401 1.02560 -0.13389 0.06208 71 3PX 0.12461 -0.10693 -0.61651 -0.23520 -0.04040 72 3PY 0.12410 -0.32974 1.70499 0.30787 -0.11604 73 3PZ 0.06504 -0.18949 0.36405 0.14836 -0.05650 74 4XX -0.01209 -0.02358 -0.01203 0.02511 -0.04624 75 4YY -0.02139 0.03115 0.07973 -0.01744 0.01786 76 4ZZ 0.01806 0.00373 -0.02497 0.02679 -0.01480 77 4XY -0.07016 0.03949 0.00315 0.00065 0.00226 78 4XZ -0.02708 -0.02695 0.01692 -0.05696 0.05356 79 4YZ 0.05115 0.01246 -0.01770 0.02228 -0.02976 80 8 H 1S 0.30460 0.03188 -0.15993 0.11631 -0.23281 81 2S -0.30904 -0.22610 0.76531 0.03706 0.12819 82 9 C 1S 0.00483 -0.00630 -0.00772 0.00232 -0.02181 83 2S -0.13209 0.14622 0.06510 0.03741 0.01835 84 2PX 0.01082 0.16327 -0.14945 0.09578 0.02937 85 2PY 0.02965 -0.09288 -0.45786 0.11427 -0.01693 86 2PZ -0.02762 0.20277 0.16797 -0.02386 -0.01202 87 3S 0.12707 0.23643 -1.02545 -0.13358 0.06208 88 3PX 0.12423 -0.10800 0.61649 -0.23534 -0.04048 89 3PY -0.12460 0.32820 1.70504 -0.30811 0.11587 90 3PZ 0.06507 -0.18878 -0.36380 0.14841 -0.05626 91 4XX -0.01210 -0.02362 0.01203 0.02511 -0.04623 92 4YY -0.02135 0.03123 -0.07974 -0.01742 0.01786 93 4ZZ 0.01804 0.00370 0.02497 0.02677 -0.01479 94 4XY 0.07016 -0.03950 0.00314 -0.00064 -0.00227 95 4XZ -0.02707 -0.02695 -0.01691 -0.05696 0.05356 96 4YZ -0.05115 -0.01245 -0.01773 -0.02228 0.02977 97 10 H 1S 0.30461 0.03186 0.15993 0.11625 -0.23278 98 2S -0.30898 -0.22552 -0.76528 0.03715 0.12837 99 11 H 1S -0.03184 0.13882 -0.02177 0.04555 -0.05992 100 2S -0.43287 -0.05388 0.10157 0.00553 0.03192 101 12 H 1S -0.03192 0.13868 0.02175 0.04549 -0.05992 102 2S -0.43275 -0.05378 -0.10144 0.00554 0.03194 103 13 C 1S -0.00493 0.02119 -0.00061 0.00547 -0.00248 104 2S 0.06880 0.08095 -0.01306 0.05602 0.04214 105 2PX 0.04988 0.18933 0.01353 0.01743 -0.02772 106 2PY 0.14849 -0.13628 0.22718 0.00296 0.03279 107 2PZ -0.05478 -0.02910 0.38735 -0.06981 -0.03296 108 3S -0.26774 0.14560 0.07867 -0.35975 -0.14384 109 3PX -0.21991 -0.65409 0.23008 0.00997 0.03130 110 3PY -0.45981 0.14980 -1.04901 -0.17403 -0.05966 111 3PZ 0.30527 0.14135 -1.30886 0.19095 -0.01552 112 4XX 0.00633 0.02777 -0.04700 0.02608 0.00364 113 4YY -0.01691 0.00218 0.01877 -0.00964 0.00598 114 4ZZ 0.01475 0.00980 0.02143 -0.00800 -0.00602 115 4XY -0.04705 0.00060 -0.00244 -0.00566 0.01019 116 4XZ 0.01873 -0.00567 0.01296 0.00612 0.01202 117 4YZ 0.02497 0.04250 -0.01034 0.00552 0.01624 118 14 H 1S 0.01819 0.08887 0.17669 -0.00372 -0.05371 119 2S 0.26082 0.15225 -0.54928 0.21726 0.07988 120 15 H 1S -0.05707 0.24701 -0.19033 0.11708 0.02706 121 2S 0.20360 0.20523 0.36148 -0.02030 -0.04385 122 16 C 1S -0.00493 0.02120 0.00062 0.00547 -0.00248 123 2S 0.06881 0.08091 0.01306 0.05601 0.04212 124 2PX 0.04984 0.18923 -0.01357 0.01739 -0.02763 125 2PY -0.14847 0.13639 0.22723 -0.00294 -0.03279 126 2PZ -0.05476 -0.02906 -0.38736 -0.06985 -0.03285 127 3S -0.26776 0.14583 -0.07865 -0.35958 -0.14387 128 3PX -0.21976 -0.65383 -0.22995 0.01005 0.03100 129 3PY 0.45959 -0.15045 -1.04919 0.17392 0.05964 130 3PZ 0.30518 0.14121 1.30880 0.19110 -0.01589 131 4XX 0.00632 0.02779 0.04700 0.02608 0.00365 132 4YY -0.01690 0.00217 -0.01877 -0.00964 0.00598 133 4ZZ 0.01475 0.00979 -0.02143 -0.00799 -0.00603 134 4XY 0.04705 -0.00059 -0.00243 0.00567 -0.01019 135 4XZ 0.01874 -0.00568 -0.01295 0.00611 0.01203 136 4YZ -0.02497 -0.04251 -0.01034 -0.00552 -0.01623 137 17 H 1S 0.01813 0.08874 -0.17667 -0.00372 -0.05372 138 2S 0.26076 0.15210 0.54929 0.21727 0.07968 139 18 H 1S -0.05705 0.24703 0.19036 0.11705 0.02708 140 2S 0.20348 0.20500 -0.36149 -0.02037 -0.04370 141 19 O 1S -0.01075 0.00576 -0.00410 0.00801 -0.00382 142 2S -0.03446 -0.02267 0.03046 -0.18146 0.17791 143 2PX 0.04294 0.07612 -0.01802 0.19283 -0.17579 144 2PY -0.16262 0.08067 0.01314 0.04391 -0.02572 145 2PZ 0.07634 0.00935 -0.00090 -0.07581 0.20052 146 3S 0.25887 -0.07749 -0.13728 0.00577 -0.14755 147 3PX 0.05342 -0.11333 0.10031 -0.26604 0.11899 148 3PY 0.19197 -0.03871 -0.12401 -0.23146 0.13601 149 3PZ 0.04959 0.02475 -0.02617 -0.06394 -0.31850 150 4XX -0.00694 0.00826 0.01902 -0.04719 0.07343 151 4YY 0.02049 -0.01746 -0.02966 -0.06178 0.06072 152 4ZZ -0.04610 -0.01046 0.01717 -0.05525 0.03659 153 4XY 0.01375 -0.00858 -0.03109 0.02248 -0.03531 154 4XZ 0.03085 -0.00711 0.00348 0.03577 0.00758 155 4YZ -0.03918 0.01434 0.01024 -0.03355 -0.02396 156 20 O 1S -0.01075 0.00577 0.00410 0.00802 -0.00382 157 2S -0.03444 -0.02257 -0.03042 -0.18144 0.17793 158 2PX 0.04295 0.07621 0.01804 0.19286 -0.17581 159 2PY 0.16260 -0.08068 0.01318 -0.04390 0.02571 160 2PZ 0.07636 0.00937 0.00092 -0.07578 0.20048 161 3S 0.25871 -0.07818 0.13721 0.00566 -0.14763 162 3PX 0.05335 -0.11358 -0.10034 -0.26608 0.11899 163 3PY -0.19193 0.03884 -0.12405 0.23148 -0.13596 164 3PZ 0.04962 0.02487 0.02615 -0.06394 -0.31848 165 4XX -0.00694 0.00829 -0.01901 -0.04719 0.07344 166 4YY 0.02047 -0.01745 0.02967 -0.06179 0.06072 167 4ZZ -0.04608 -0.01043 -0.01715 -0.05523 0.03660 168 4XY -0.01374 0.00861 -0.03109 -0.02249 0.03531 169 4XZ 0.03086 -0.00708 -0.00349 0.03577 0.00759 170 4YZ 0.03917 -0.01439 0.01024 0.03354 0.02396 171 21 C 1S -0.01026 -0.01308 0.00000 -0.03638 0.04841 172 2S -0.06038 0.09780 0.00002 -0.29450 0.17740 173 2PX 0.10443 -0.07454 -0.00002 -0.33811 -0.11382 174 2PY -0.00002 0.00001 0.00343 0.00001 0.00004 175 2PZ 0.25452 -0.04915 -0.00003 -0.54426 -0.68813 176 3S 0.01743 -0.15509 -0.00006 0.67904 -0.44910 177 3PX -0.65950 0.20885 0.00001 0.61392 0.35073 178 3PY -0.00001 -0.00008 -0.07795 -0.00005 -0.00007 179 3PZ -0.78228 0.14693 0.00008 1.32607 1.42396 180 4XX -0.05425 -0.01383 0.00000 -0.05374 -0.04494 181 4YY -0.05374 0.03184 0.00000 -0.02645 0.01357 182 4ZZ 0.06081 -0.01814 0.00000 0.01007 0.11147 183 4XY 0.00001 0.00000 -0.01158 0.00000 0.00000 184 4XZ -0.11369 0.00884 0.00000 -0.06832 -0.07692 185 4YZ -0.00001 0.00000 0.01395 -0.00001 0.00000 186 22 H 1S -0.42932 -0.10612 -0.00001 -0.53923 -0.10191 187 2S -0.18985 0.23685 0.00005 1.03413 1.09340 188 23 H 1S 0.33022 -0.14064 0.00000 0.00713 0.76013 189 2S -0.03549 0.06881 -0.00005 -1.06664 -1.32161 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84782 0.84911 0.85913 0.86660 1 1 C 1S -0.01250 -0.01444 -0.01505 0.00238 -0.02008 2 2S 0.25390 0.11428 -0.04146 0.05275 0.19905 3 2PX 0.03018 -0.02770 -0.33327 0.01764 -0.18892 4 2PY 0.35211 -0.15139 -0.43456 0.10285 -0.09685 5 2PZ 0.04063 0.08868 0.27560 -0.19408 0.45523 6 3S -1.50808 -0.57653 1.45044 0.40511 0.16867 7 3PX -0.19887 0.11203 1.39339 -0.03603 0.57342 8 3PY -0.79546 0.32940 1.95034 -0.34731 0.59491 9 3PZ 0.26943 -0.12247 -1.49237 0.25361 -1.43820 10 4XX 0.01686 0.01192 -0.01001 -0.03513 0.01870 11 4YY -0.04399 0.00411 0.06333 0.01868 0.03643 12 4ZZ 0.02806 -0.01549 -0.01939 0.01813 -0.00623 13 4XY -0.00168 0.00057 0.00841 -0.02051 -0.01836 14 4XZ -0.02264 0.01510 0.00491 0.01950 0.03007 15 4YZ -0.00640 0.00053 -0.00571 -0.00662 0.04854 16 2 C 1S -0.01294 0.01208 0.00771 0.00056 -0.02484 17 2S 0.06639 -0.00531 0.06928 0.09005 0.23062 18 2PX 0.13264 0.14450 0.25044 0.02713 -0.02279 19 2PY 0.00028 -0.17089 0.24107 0.04591 -0.23528 20 2PZ -0.00493 -0.02333 -0.16210 0.01894 0.12382 21 3S -0.32137 -0.20724 -1.44529 -0.05940 -0.78223 22 3PX -0.48959 -0.32059 -1.39755 0.19652 0.30438 23 3PY 0.28794 0.27939 -1.22421 0.00011 0.25869 24 3PZ 0.74775 0.38981 0.48690 -0.33002 -0.36048 25 4XX -0.03972 0.01098 0.01077 0.01116 0.05055 26 4YY 0.04020 0.01002 0.00027 -0.00269 -0.08247 27 4ZZ -0.01087 -0.00423 -0.03242 0.00408 0.03979 28 4XY -0.00201 0.00953 0.03197 -0.01351 -0.00920 29 4XZ 0.03136 0.00027 0.00022 -0.00557 -0.00510 30 4YZ 0.00530 0.00709 0.00128 0.00985 -0.04976 31 3 C 1S 0.01294 0.01209 -0.00768 0.00056 0.02483 32 2S -0.06630 -0.00515 -0.06927 0.09014 -0.23057 33 2PX -0.13257 0.14482 -0.25020 0.02728 0.02280 34 2PY 0.00021 0.17055 0.24132 -0.04598 -0.23523 35 2PZ 0.00503 -0.02360 0.16211 0.01888 -0.12386 36 3S 0.32092 -0.20951 1.44483 -0.06041 0.78226 37 3PX 0.48956 -0.32269 1.39740 0.19573 -0.30428 38 3PY 0.28830 -0.27755 -1.22439 0.00050 0.25843 39 3PZ -0.74812 0.39055 -0.48660 -0.32983 0.36049 40 4XX 0.03973 0.01100 -0.01074 0.01117 -0.05055 41 4YY -0.04020 0.01001 -0.00026 -0.00270 0.08247 42 4ZZ 0.01086 -0.00428 0.03242 0.00407 -0.03978 43 4XY -0.00200 -0.00958 0.03196 0.01349 -0.00922 44 4XZ -0.03136 0.00026 -0.00021 -0.00557 0.00510 45 4YZ 0.00530 -0.00709 0.00126 -0.00985 -0.04975 46 4 C 1S 0.01250 -0.01446 0.01503 0.00236 0.02009 47 2S -0.25396 0.11417 0.04167 0.05275 -0.19901 48 2PX -0.03028 -0.02826 0.33332 0.01744 0.18896 49 2PY 0.35207 0.15211 -0.43427 -0.10259 -0.09682 50 2PZ -0.04056 0.08911 -0.27557 -0.19388 -0.45528 51 3S 1.50853 -0.57402 -1.45112 0.40590 -0.16865 52 3PX 0.19909 0.11427 -1.39349 -0.03521 -0.57357 53 3PY -0.79525 -0.33261 1.94965 0.34620 0.59483 54 3PZ -0.26970 -0.12478 1.49239 0.25262 1.43839 55 4XX -0.01686 0.01190 0.01002 -0.03514 -0.01870 56 4YY 0.04398 0.00421 -0.06331 0.01872 -0.03643 57 4ZZ -0.02806 -0.01552 0.01936 0.01812 0.00623 58 4XY -0.00168 -0.00058 0.00844 0.02050 -0.01835 59 4XZ 0.02264 0.01511 -0.00487 0.01951 -0.03007 60 4YZ -0.00641 -0.00052 -0.00573 0.00662 0.04854 61 5 H 1S -0.00732 -0.08562 -0.17989 0.01268 -0.32303 62 2S -0.22416 0.33101 1.42307 -0.27023 1.28239 63 6 H 1S 0.00729 -0.08589 0.17970 0.01252 0.32302 64 2S 0.22422 0.33323 -1.42258 -0.26927 -1.28250 65 7 C 1S 0.01140 0.01835 0.01124 -0.00753 -0.00193 66 2S -0.20709 -0.10842 -0.01810 -0.17904 -0.03713 67 2PX 0.03427 -0.28136 0.01598 0.14919 0.06447 68 2PY 0.07560 0.17935 0.09806 -0.06857 -0.29334 69 2PZ 0.43105 0.18552 0.20988 -0.07136 -0.13768 70 3S -0.14317 0.27469 -0.02901 0.21897 0.57125 71 3PX 0.25697 0.43952 0.06945 -0.38576 -0.27777 72 3PY -0.86439 -0.36908 -0.06529 0.12871 0.85353 73 3PZ -1.63457 -0.45009 -0.72070 0.25986 0.42907 74 4XX -0.00628 -0.00601 -0.03308 0.03815 0.01770 75 4YY -0.02541 0.00693 -0.00858 -0.02733 0.03877 76 4ZZ -0.02271 -0.01043 0.03375 -0.01442 -0.03353 77 4XY -0.00161 -0.00517 -0.01221 -0.00300 0.01095 78 4XZ 0.01041 -0.01900 -0.00460 0.00250 0.01684 79 4YZ 0.00334 0.01474 0.00903 0.03393 -0.01818 80 8 H 1S 0.01649 0.09771 0.22834 0.00673 -0.23065 81 2S -1.13686 -0.48482 -0.52227 0.13446 0.63621 82 9 C 1S -0.01140 0.01837 -0.01122 -0.00752 0.00192 83 2S 0.20703 -0.10831 0.01777 -0.17905 0.03720 84 2PX -0.03421 -0.28135 -0.01634 0.14919 -0.06441 85 2PY 0.07567 -0.17959 0.09782 0.06856 -0.29331 86 2PZ -0.43112 0.18577 -0.20963 -0.07124 0.13759 87 3S 0.14327 0.27426 0.02976 0.21893 -0.57136 88 3PX -0.25707 0.43968 -0.06897 -0.38572 0.27765 89 3PY -0.86464 0.36936 -0.06474 -0.12875 0.85350 90 3PZ 1.63462 -0.45092 0.72016 0.25940 -0.42880 91 4XX 0.00628 -0.00606 0.03309 0.03814 -0.01770 92 4YY 0.02540 0.00691 0.00858 -0.02732 -0.03877 93 4ZZ 0.02272 -0.01037 -0.03379 -0.01442 0.03353 94 4XY -0.00160 0.00519 -0.01219 0.00301 0.01092 95 4XZ -0.01041 -0.01901 0.00459 0.00250 -0.01684 96 4YZ 0.00333 -0.01475 0.00900 -0.03394 -0.01819 97 10 H 1S -0.01641 0.09810 -0.22824 0.00684 0.23061 98 2S 1.13680 -0.48549 0.52157 0.13418 -0.63601 99 11 H 1S -0.00289 -0.01686 -0.15609 0.01230 0.28000 100 2S -0.03433 0.18434 0.62745 0.04664 -0.68915 101 12 H 1S 0.00290 -0.01707 0.15603 0.01225 -0.28004 102 2S 0.03426 0.18528 -0.62713 0.04683 0.68929 103 13 C 1S -0.00708 -0.00206 -0.00894 0.01127 -0.00078 104 2S 0.15874 -0.23692 0.11013 0.18737 -0.05341 105 2PX -0.38889 0.16807 -0.00313 0.39033 -0.18613 106 2PY 0.22260 -0.09828 0.18013 0.04245 -0.14430 107 2PZ -0.24036 0.31104 0.15330 0.28282 -0.18837 108 3S -0.14442 0.88650 -0.87272 -0.76090 0.07339 109 3PX 1.39305 -0.18151 0.25560 -0.62078 0.42762 110 3PY -1.09166 0.43857 -0.92994 -0.32885 0.51489 111 3PZ 0.41633 -0.45615 -1.15008 -0.36767 0.85207 112 4XX -0.01276 -0.06161 0.03285 -0.02709 0.00381 113 4YY 0.02647 -0.00720 0.02131 0.00217 -0.01359 114 4ZZ 0.00693 0.03956 -0.06731 0.05609 0.00074 115 4XY 0.00451 -0.04188 0.00441 -0.07055 0.01465 116 4XZ -0.00589 -0.02812 0.04337 0.02889 -0.00050 117 4YZ 0.00808 -0.08287 0.00604 -0.03933 -0.00628 118 14 H 1S -0.09505 0.28521 -0.15571 0.37607 0.01491 119 2S 0.65382 -0.85460 -0.07356 -0.43503 0.42644 120 15 H 1S -0.05969 -0.34774 0.12414 -0.17127 0.06942 121 2S -0.48231 0.33436 0.10831 0.85462 -0.56166 122 16 C 1S 0.00709 -0.00208 0.00894 0.01126 0.00078 123 2S -0.15874 -0.23679 -0.11046 0.18745 0.05351 124 2PX 0.38884 0.16817 0.00356 0.39034 0.18622 125 2PY 0.22261 0.09804 0.18026 -0.04250 -0.14431 126 2PZ 0.24031 0.31140 -0.15264 0.28291 0.18836 127 3S 0.14431 0.88515 0.87376 -0.76139 -0.07374 128 3PX -1.39289 -0.18141 -0.25605 -0.62068 -0.42778 129 3PY -1.09172 -0.43721 -0.93053 0.32928 0.51499 130 3PZ -0.41628 -0.45825 1.14909 -0.36831 -0.85206 131 4XX 0.01278 -0.06157 -0.03296 -0.02709 -0.00382 132 4YY -0.02648 -0.00717 -0.02133 0.00219 0.01360 133 4ZZ -0.00694 0.03948 0.06741 0.05605 -0.00073 134 4XY 0.00451 0.04187 0.00451 0.07054 0.01466 135 4XZ 0.00589 -0.02805 -0.04339 0.02891 0.00051 136 4YZ 0.00806 0.08286 0.00618 0.03933 -0.00628 137 17 H 1S 0.09498 0.28504 0.15639 0.37597 -0.01485 138 2S -0.65363 -0.85499 0.07194 -0.43508 -0.42642 139 18 H 1S 0.05980 -0.34756 -0.12474 -0.17122 -0.06943 140 2S 0.48222 0.33477 -0.10737 0.85468 0.56182 141 19 O 1S -0.00563 -0.00134 -0.00255 0.00110 -0.00061 142 2S -0.05966 -0.08362 0.03934 0.04948 0.06788 143 2PX 0.03273 0.06121 -0.02007 -0.04897 0.04435 144 2PY 0.00379 0.03344 -0.04183 -0.02099 -0.01547 145 2PZ 0.10966 0.02578 -0.01474 0.00313 0.06112 146 3S 0.44831 0.32578 0.10679 -0.32785 -0.21293 147 3PX 0.13629 -0.03432 0.13973 -0.02741 -0.06198 148 3PY 0.10137 0.06203 0.04514 -0.04696 -0.03202 149 3PZ -0.04458 -0.06614 0.00012 -0.00485 -0.05704 150 4XX -0.01361 0.00664 0.03786 -0.04701 0.01164 151 4YY -0.01388 -0.03629 0.01536 0.05669 -0.00089 152 4ZZ -0.01920 -0.04026 -0.01273 0.02835 0.03899 153 4XY 0.01597 -0.01922 0.01328 0.03677 -0.01761 154 4XZ -0.00865 -0.01953 0.00041 0.02892 -0.01098 155 4YZ 0.00542 -0.02708 -0.01178 0.00724 0.01496 156 20 O 1S 0.00563 -0.00134 0.00254 0.00109 0.00061 157 2S 0.05966 -0.08356 -0.03937 0.04952 -0.06784 158 2PX -0.03271 0.06114 0.02010 -0.04897 -0.04432 159 2PY 0.00383 -0.03339 -0.04181 0.02102 -0.01546 160 2PZ -0.10970 0.02571 0.01484 0.00314 -0.06111 161 3S -0.44835 0.32594 -0.10652 -0.32780 0.21278 162 3PX -0.13631 -0.03411 -0.13977 -0.02731 0.06191 163 3PY 0.10135 -0.06207 0.04495 0.04694 -0.03200 164 3PZ 0.04466 -0.06614 -0.00026 -0.00485 0.05705 165 4XX 0.01359 0.00670 -0.03786 -0.04699 -0.01163 166 4YY 0.01388 -0.03627 -0.01535 0.05670 0.00089 167 4ZZ 0.01920 -0.04028 0.01271 0.02835 -0.03896 168 4XY 0.01596 0.01920 0.01329 -0.03678 -0.01761 169 4XZ 0.00867 -0.01953 -0.00043 0.02891 0.01097 170 4YZ 0.00540 0.02711 -0.01176 -0.00723 0.01495 171 21 C 1S 0.00000 -0.02390 -0.00001 0.02833 0.00000 172 2S -0.00005 0.31713 0.00012 -0.59459 -0.00001 173 2PX 0.00002 -0.19434 -0.00008 0.21544 0.00001 174 2PY -0.00077 0.00001 -0.00219 0.00001 0.00929 175 2PZ 0.00009 -0.19935 -0.00018 -0.11653 0.00004 176 3S 0.00008 -0.61707 -0.00026 1.22598 0.00000 177 3PX -0.00012 0.53305 0.00021 -0.50027 -0.00003 178 3PY -0.00697 0.00007 -0.09534 0.00001 -0.00536 179 3PZ -0.00016 0.29160 0.00035 0.49292 -0.00005 180 4XX 0.00002 -0.06525 -0.00002 0.07534 0.00000 181 4YY -0.00001 0.06296 0.00001 -0.11126 0.00000 182 4ZZ -0.00001 0.01436 0.00002 -0.00164 -0.00001 183 4XY -0.00331 -0.00001 0.01039 0.00000 -0.00181 184 4XZ 0.00001 -0.04603 -0.00003 0.02630 0.00001 185 4YZ -0.00987 -0.00001 0.00671 -0.00001 -0.00534 186 22 H 1S 0.00005 -0.40950 -0.00015 0.47369 0.00004 187 2S -0.00021 0.92079 0.00047 -0.78975 -0.00008 188 23 H 1S -0.00006 -0.00176 0.00008 0.18051 -0.00003 189 2S 0.00012 -0.02484 -0.00022 -0.75976 0.00006 96 97 98 99 100 V V V V V Eigenvalues -- 0.88231 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02135 -0.00680 -0.00466 0.00554 -0.00764 2 2S 0.01102 0.10175 0.14374 -0.01995 0.32313 3 2PX -0.21912 -0.07779 0.06369 -0.00430 -0.19866 4 2PY -0.12675 0.24808 -0.09341 -0.08490 -0.20404 5 2PZ 0.26873 0.38521 -0.18907 -0.05540 0.36301 6 3S 0.25219 0.06295 -1.07398 -0.75970 -0.90278 7 3PX 0.39121 0.32417 -0.35905 0.05418 0.50379 8 3PY 0.19423 -1.47872 0.48871 0.66773 0.63542 9 3PZ -0.87750 -2.04295 1.23614 0.10112 -0.87962 10 4XX 0.02896 0.02088 0.01252 -0.00049 0.02032 11 4YY -0.01103 -0.02739 0.01769 -0.03660 0.00912 12 4ZZ -0.02051 0.03481 -0.04459 0.02688 0.02659 13 4XY -0.03164 -0.00483 0.00546 0.06955 -0.01821 14 4XZ -0.00053 -0.02678 0.00992 -0.03461 0.04270 15 4YZ 0.07046 0.02094 0.00345 -0.04747 0.04592 16 2 C 1S 0.00055 -0.01291 -0.01886 0.01044 0.01557 17 2S -0.13921 -0.06864 0.36475 -0.13179 -0.01542 18 2PX -0.02551 -0.20295 -0.00439 0.01521 -0.00091 19 2PY 0.21499 0.08399 -0.56255 0.10809 0.24423 20 2PZ 0.08242 0.18596 -0.22050 -0.06086 -0.01841 21 3S -0.18035 -0.84699 -0.34209 0.35974 -0.09783 22 3PX 0.09555 0.71813 -0.49823 -0.46909 -0.15700 23 3PY -0.76216 -0.45427 1.66297 -0.42240 -0.79090 24 3PZ -0.45380 -1.62344 1.11038 0.85391 0.22245 25 4XX -0.01884 -0.01326 0.02542 0.01858 -0.00325 26 4YY 0.00705 -0.00987 -0.06498 0.00383 0.03558 27 4ZZ -0.03111 -0.01745 0.07998 -0.03198 -0.03980 28 4XY 0.02634 0.00759 -0.02749 0.00939 0.00297 29 4XZ 0.02746 0.03113 -0.00584 -0.02195 -0.03277 30 4YZ -0.01745 -0.05798 0.04532 0.03361 -0.01633 31 3 C 1S 0.00056 0.01292 0.01885 0.01045 0.01557 32 2S -0.13929 0.06870 -0.36461 -0.13200 -0.01556 33 2PX -0.02533 0.20298 0.00450 0.01512 -0.00092 34 2PY -0.21520 0.08412 -0.56229 -0.10837 -0.24431 35 2PZ 0.08237 -0.18598 0.22047 -0.06071 -0.01834 36 3S -0.17996 0.84699 0.34185 0.35997 -0.09768 37 3PX 0.09500 -0.71822 0.49819 -0.46845 -0.15675 38 3PY 0.76264 -0.45465 1.66238 0.42317 0.79117 39 3PZ -0.45316 1.62381 -1.11048 0.85291 0.22187 40 4XX -0.01885 0.01328 -0.02540 0.01857 -0.00325 41 4YY 0.00709 0.00988 0.06495 0.00386 0.03558 42 4ZZ -0.03114 0.01744 -0.07994 -0.03202 -0.03982 43 4XY -0.02636 0.00761 -0.02749 -0.00940 -0.00297 44 4XZ 0.02744 -0.03115 0.00584 -0.02194 -0.03277 45 4YZ 0.01743 -0.05800 0.04534 -0.03358 0.01635 46 4 C 1S -0.02135 0.00682 0.00467 0.00554 -0.00764 47 2S 0.01088 -0.10175 -0.14382 -0.02003 0.32306 48 2PX -0.21913 0.07786 -0.06356 -0.00431 -0.19868 49 2PY 0.12677 0.24810 -0.09353 0.08476 0.20395 50 2PZ 0.26857 -0.38530 0.18895 -0.05529 0.36308 51 3S 0.25255 -0.06325 1.07435 -0.75906 -0.90240 52 3PX 0.39125 -0.32406 0.35871 0.05432 0.50392 53 3PY -0.19465 -1.47906 0.48930 -0.66697 -0.63492 54 3PZ -0.87683 2.04316 -1.23570 0.10022 -0.88014 55 4XX 0.02893 -0.02090 -0.01252 -0.00048 0.02032 56 4YY -0.01101 0.02738 -0.01767 -0.03665 0.00913 57 4ZZ -0.02052 -0.03478 0.04457 0.02691 0.02659 58 4XY 0.03164 -0.00488 0.00548 -0.06954 0.01821 59 4XZ -0.00052 0.02678 -0.00991 -0.03463 0.04271 60 4YZ -0.07044 0.02099 0.00345 0.04746 -0.04592 61 5 H 1S -0.26150 -0.04348 0.03299 0.31310 -0.18752 62 2S 0.83039 0.58301 -0.28895 -0.08062 1.15481 63 6 H 1S -0.26145 0.04370 -0.03302 0.31314 -0.18753 64 2S 0.83009 -0.58334 0.28852 -0.08061 1.15487 65 7 C 1S -0.00489 -0.00326 0.00750 0.00911 -0.00625 66 2S -0.39774 -0.14911 0.03113 -0.21426 0.36050 67 2PX 0.15074 0.05266 -0.00037 -0.14326 0.00950 68 2PY 0.14616 0.11962 0.09801 0.13279 -0.16700 69 2PZ 0.23058 0.23742 0.21023 0.18805 -0.25261 70 3S 0.96457 0.20217 -0.52376 0.49921 -0.83153 71 3PX -0.19083 0.11950 0.26756 0.34795 -0.10294 72 3PY -0.39898 -0.54064 -0.67944 -0.25392 0.45270 73 3PZ -0.43048 -0.83588 -0.78714 -0.44442 0.58991 74 4XX -0.03896 -0.01943 -0.02124 -0.02173 0.02828 75 4YY -0.01888 -0.02140 -0.02187 -0.01305 0.01992 76 4ZZ -0.00332 -0.00287 0.02032 0.01893 0.00552 77 4XY -0.02731 -0.00249 -0.00117 -0.04093 0.04943 78 4XZ 0.00387 0.00817 -0.00977 -0.05603 0.00385 79 4YZ 0.05371 0.00733 0.01585 0.01928 -0.05180 80 8 H 1S 0.14593 0.06540 0.15908 0.16360 -0.22160 81 2S -0.76287 -0.78346 -0.69963 -0.68039 0.92322 82 9 C 1S -0.00489 0.00326 -0.00750 0.00910 -0.00625 83 2S -0.39769 0.14927 -0.03099 -0.21431 0.36039 84 2PX 0.15072 -0.05280 0.00035 -0.14325 0.00951 85 2PY -0.14613 0.11968 0.09807 -0.13287 0.16704 86 2PZ 0.23042 -0.23753 -0.21034 0.18801 -0.25258 87 3S 0.96468 -0.20254 0.52342 0.49950 -0.83115 88 3PX -0.19104 -0.11930 -0.26761 0.34787 -0.10306 89 3PY 0.39857 -0.54085 -0.67962 0.25395 -0.45286 90 3PZ -0.42991 0.83601 0.78730 -0.44418 0.58998 91 4XX -0.03894 0.01944 0.02127 -0.02173 0.02827 92 4YY -0.01886 0.02141 0.02188 -0.01305 0.01991 93 4ZZ -0.00334 0.00288 -0.02035 0.01893 0.00552 94 4XY 0.02731 -0.00250 -0.00119 0.04094 -0.04944 95 4XZ 0.00387 -0.00819 0.00980 -0.05603 0.00384 96 4YZ -0.05371 0.00735 0.01587 -0.01928 0.05180 97 10 H 1S 0.14588 -0.06543 -0.15920 0.16361 -0.22158 98 2S -0.76238 0.78371 0.70001 -0.68036 0.92323 99 11 H 1S 0.12055 0.00803 0.34298 0.05386 0.27982 100 2S -0.57942 0.18623 -1.46270 -0.38791 -0.70954 101 12 H 1S 0.12036 -0.00808 -0.34316 0.05375 0.27978 102 2S -0.57889 -0.18608 1.46337 -0.38718 -0.70929 103 13 C 1S 0.00605 -0.00292 -0.00259 -0.02600 -0.00465 104 2S -0.41324 0.17294 -0.01458 -0.02928 0.19113 105 2PX -0.10038 0.44451 0.05106 -0.05770 0.11022 106 2PY -0.10048 -0.11290 0.07020 0.01968 0.00373 107 2PZ 0.13677 0.23747 0.33662 -0.04362 0.11734 108 3S 0.72193 -0.21485 0.28243 0.75950 0.05610 109 3PX 0.09287 -1.51579 0.07547 -0.08288 -0.37014 110 3PY 0.05492 0.90329 -0.73496 0.30432 0.07310 111 3PZ -0.25137 -0.42190 -1.16549 0.19503 -0.21948 112 4XX 0.01075 -0.03549 -0.01361 -0.03490 -0.01976 113 4YY -0.07126 0.00137 0.00113 0.03682 0.03703 114 4ZZ -0.00708 0.05814 0.01591 -0.01897 0.02126 115 4XY 0.07031 -0.02944 0.02389 0.00858 0.00994 116 4XZ 0.00607 -0.02386 -0.02676 -0.03472 -0.04777 117 4YZ -0.00878 0.00301 -0.03641 0.05581 0.01272 118 14 H 1S 0.02973 0.17697 0.02075 -0.32013 -0.10526 119 2S -0.29201 -0.72303 -0.69443 0.23322 -0.16401 120 15 H 1S 0.29714 -0.27495 -0.11332 -0.21171 -0.12963 121 2S -0.47005 1.08770 0.31834 -0.02444 0.39439 122 16 C 1S 0.00606 0.00290 0.00259 -0.02600 -0.00465 123 2S -0.41329 -0.17269 0.01467 -0.02924 0.19114 124 2PX -0.10068 -0.44438 -0.05096 -0.05757 0.11025 125 2PY 0.10035 -0.11305 0.07016 -0.01959 -0.00366 126 2PZ 0.13652 -0.23753 -0.33663 -0.04372 0.11726 127 3S 0.72185 0.21458 -0.28296 0.75936 0.05611 128 3PX 0.09381 1.51544 -0.07539 -0.08342 -0.37039 129 3PY -0.05437 0.90351 -0.73491 -0.30521 -0.07367 130 3PZ -0.25089 0.42211 1.16539 0.19558 -0.21914 131 4XX 0.01080 0.03548 0.01361 -0.03490 -0.01974 132 4YY -0.07127 -0.00133 -0.00112 0.03682 0.03702 133 4ZZ -0.00713 -0.05814 -0.01590 -0.01896 0.02126 134 4XY -0.07030 -0.02940 0.02392 -0.00857 -0.00994 135 4XZ 0.00609 0.02384 0.02678 -0.03471 -0.04778 136 4YZ 0.00876 0.00299 -0.03638 -0.05583 -0.01273 137 17 H 1S 0.02957 -0.17708 -0.02061 -0.32004 -0.10529 138 2S -0.29132 0.72322 0.69436 0.23327 -0.16389 139 18 H 1S 0.29733 0.27467 0.11328 -0.21172 -0.12960 140 2S -0.47075 -1.08727 -0.31812 -0.02429 0.39436 141 19 O 1S -0.00654 -0.00312 -0.00205 -0.00257 0.00884 142 2S 0.06954 0.01691 0.01115 -0.22847 -0.02622 143 2PX -0.09038 0.06261 0.00436 -0.03047 0.07712 144 2PY -0.07762 -0.04279 -0.00120 0.20600 0.15543 145 2PZ -0.05068 0.08822 0.01986 -0.10001 0.08494 146 3S -0.08904 0.10436 0.19050 0.28776 -0.15905 147 3PX 0.06674 -0.00273 0.08753 0.16553 -0.13363 148 3PY 0.21573 0.11026 0.05426 -0.26981 -0.34770 149 3PZ 0.04556 -0.05058 -0.02656 0.06651 -0.12716 150 4XX -0.00987 0.00648 0.01087 -0.07683 -0.00313 151 4YY 0.06133 0.00883 0.01547 -0.06123 -0.03346 152 4ZZ 0.00614 0.00325 -0.01258 -0.09615 0.00737 153 4XY 0.01308 0.01408 0.02008 0.03746 -0.00435 154 4XZ 0.02069 0.00265 -0.01088 0.01819 -0.00750 155 4YZ 0.00499 0.00704 -0.00349 -0.03303 0.01019 156 20 O 1S -0.00654 0.00313 0.00205 -0.00256 0.00884 157 2S 0.06952 -0.01701 -0.01106 -0.22848 -0.02619 158 2PX -0.09041 -0.06257 -0.00434 -0.03045 0.07713 159 2PY 0.07760 -0.04289 -0.00112 -0.20598 -0.15540 160 2PZ -0.05071 -0.08820 -0.01978 -0.10003 0.08490 161 3S -0.08916 -0.10424 -0.19057 0.28767 -0.15917 162 3PX 0.06673 0.00271 -0.08759 0.16545 -0.13370 163 3PY -0.21567 0.11045 0.05414 0.26980 0.34766 164 3PZ 0.04558 0.05057 0.02651 0.06656 -0.12706 165 4XX -0.00988 -0.00649 -0.01084 -0.07683 -0.00312 166 4YY 0.06132 -0.00888 -0.01546 -0.06124 -0.03345 167 4ZZ 0.00615 -0.00328 0.01262 -0.09615 0.00739 168 4XY -0.01308 0.01408 0.02010 -0.03746 0.00436 169 4XZ 0.02070 -0.00265 0.01087 0.01820 -0.00749 170 4YZ -0.00498 0.00704 -0.00351 0.03303 -0.01020 171 21 C 1S 0.01458 0.00000 0.00000 -0.00425 0.01177 172 2S -0.12101 -0.00005 0.00019 -0.79096 -0.10165 173 2PX 0.00966 0.00003 -0.00005 0.27495 0.06511 174 2PY 0.00002 0.00342 0.00625 0.00001 0.00000 175 2PZ -0.20263 0.00004 0.00006 -0.15269 -0.02867 176 3S 0.15091 0.00017 -0.00046 2.08144 0.36054 177 3PX -0.20487 0.00003 0.00005 -0.22263 0.15407 178 3PY -0.00005 0.00902 -0.06147 -0.00003 -0.00002 179 3PZ 0.74333 -0.00021 -0.00013 0.09566 -0.05905 180 4XX 0.05562 -0.00002 0.00000 -0.02244 -0.01680 181 4YY -0.05514 0.00001 0.00002 -0.03571 0.01914 182 4ZZ -0.00945 0.00000 0.00000 0.00222 0.02530 183 4XY 0.00000 0.01254 0.00059 0.00000 -0.00001 184 4XZ -0.00026 0.00000 0.00000 -0.01683 0.01496 185 4YZ 0.00000 -0.00489 -0.00418 0.00000 0.00000 186 22 H 1S 0.20643 -0.00003 -0.00006 0.16746 0.05304 187 2S -0.04326 -0.00008 0.00014 -0.66454 -0.06475 188 23 H 1S 0.02078 0.00003 -0.00004 0.23787 0.18565 189 2S -0.53269 0.00007 0.00023 -0.80019 -0.16573 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95056 0.96227 0.97337 0.98560 1 1 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01005 2 2S 0.29410 -0.23102 0.13969 -0.41402 -0.47073 3 2PX 0.03954 0.13851 0.05342 -0.02775 -0.07733 4 2PY -0.10518 0.12461 0.19166 0.22529 -0.08729 5 2PZ 0.09016 -0.16169 0.06443 0.03421 -0.06208 6 3S -0.45311 0.64565 -0.56167 1.29581 2.00046 7 3PX -0.12670 -0.22386 0.10726 0.43730 -0.07665 8 3PY -0.06237 -0.26463 -1.00052 -1.98242 0.70068 9 3PZ -0.00030 0.25022 -0.60282 -1.16870 0.52192 10 4XX 0.02941 -0.00714 0.00573 -0.01882 -0.03156 11 4YY 0.04953 -0.02603 -0.02120 -0.03616 0.00084 12 4ZZ -0.03564 0.00571 0.02246 0.00814 -0.03676 13 4XY -0.03044 -0.01272 0.01631 0.00657 -0.02416 14 4XZ 0.00679 -0.00223 -0.02805 -0.02086 0.02833 15 4YZ 0.04626 -0.02891 -0.00581 0.00981 0.03072 16 2 C 1S -0.00459 -0.00595 0.00522 -0.00838 -0.01181 17 2S 0.31140 -0.30315 0.01767 0.16819 -0.14211 18 2PX -0.04564 -0.04965 0.03405 0.02382 -0.00371 19 2PY -0.38752 0.27610 0.01886 -0.18981 0.04393 20 2PZ -0.07834 -0.00671 0.04947 0.27820 0.21103 21 3S -0.66512 0.84236 -0.48372 -1.70576 0.72654 22 3PX 0.17128 0.21587 -0.16189 0.24325 0.21442 23 3PY 0.80635 -0.34715 -0.13482 0.27456 -0.19051 24 3PZ -0.05396 -0.19688 -0.54724 -2.11698 -0.57488 25 4XX -0.00387 -0.03731 0.01879 0.07710 0.00589 26 4YY -0.02878 0.02240 0.00613 -0.01800 -0.05911 27 4ZZ 0.08430 -0.03672 -0.02271 -0.07328 0.02614 28 4XY -0.01546 0.00402 0.05137 0.04805 -0.02971 29 4XZ 0.01148 0.02587 -0.02627 0.02439 -0.00075 30 4YZ -0.01145 -0.00128 0.01510 0.02649 -0.02532 31 3 C 1S -0.00458 -0.00594 -0.00522 0.00838 0.01181 32 2S 0.31141 -0.30326 -0.01779 -0.16826 0.14209 33 2PX -0.04567 -0.04960 -0.03405 -0.02381 0.00372 34 2PY 0.38756 -0.27616 0.01874 -0.18985 0.04391 35 2PZ -0.07837 -0.00675 -0.04947 -0.27822 -0.21105 36 3S -0.66505 0.84276 0.48397 1.70592 -0.72648 37 3PX 0.17119 0.21581 0.16198 -0.24320 -0.21440 38 3PY -0.80642 0.34740 -0.13459 0.27460 -0.19061 39 3PZ -0.05359 -0.19685 0.54721 2.11716 0.57493 40 4XX -0.00387 -0.03730 -0.01881 -0.07710 -0.00589 41 4YY -0.02878 0.02239 -0.00612 0.01800 0.05911 42 4ZZ 0.08432 -0.03673 0.02270 0.07327 -0.02615 43 4XY 0.01546 -0.00405 0.05136 0.04802 -0.02972 44 4XZ 0.01147 0.02585 0.02628 -0.02439 0.00075 45 4YZ 0.01144 0.00128 0.01510 0.02648 -0.02530 46 4 C 1S -0.00330 -0.00178 -0.00184 -0.00021 0.01005 47 2S 0.29415 -0.23101 -0.13980 0.41407 0.47075 48 2PX 0.03952 0.13858 -0.05339 0.02768 0.07733 49 2PY 0.10526 -0.12461 0.19162 0.22532 -0.08729 50 2PZ 0.09017 -0.16173 -0.06448 -0.03416 0.06209 51 3S -0.45323 0.64566 0.56191 -1.29603 -2.00053 52 3PX -0.12669 -0.22398 -0.10719 -0.43694 0.07656 53 3PY 0.06185 0.26452 -1.00056 -1.98274 0.70074 54 3PZ -0.00014 0.25029 0.60279 1.16842 -0.52186 55 4XX 0.02940 -0.00714 -0.00573 0.01882 0.03157 56 4YY 0.04955 -0.02604 0.02118 0.03616 -0.00084 57 4ZZ -0.03566 0.00571 -0.02246 -0.00813 0.03676 58 4XY 0.03044 0.01272 0.01629 0.00656 -0.02414 59 4XZ 0.00680 -0.00224 0.02805 0.02086 -0.02833 60 4YZ -0.04625 0.02891 -0.00579 0.00982 0.03072 61 5 H 1S -0.28599 0.09416 0.12572 0.16349 -0.17214 62 2S 0.34959 -0.49397 -0.03154 -0.39382 -0.24624 63 6 H 1S -0.28601 0.09421 -0.12564 -0.16346 0.17210 64 2S 0.34973 -0.49404 0.03135 0.39397 0.24629 65 7 C 1S 0.00373 0.00230 0.00986 0.01328 -0.00074 66 2S 0.12455 0.24940 0.19019 -0.04715 -0.64295 67 2PX -0.09305 -0.15003 0.04022 0.05847 -0.02038 68 2PY -0.03900 -0.07763 0.07900 -0.05723 -0.05214 69 2PZ 0.04488 -0.06239 0.08622 0.00467 0.26751 70 3S -0.18154 -0.67253 -1.06314 0.19919 2.50839 71 3PX 0.15091 0.30258 0.07902 -0.63736 -0.40928 72 3PY 0.08811 0.29822 -0.66508 0.29468 0.62092 73 3PZ -0.02569 0.14352 -0.52798 0.19377 -0.72072 74 4XX 0.02841 0.00518 -0.00122 -0.01167 -0.00746 75 4YY -0.00142 0.00943 -0.00904 0.00977 0.00057 76 4ZZ 0.00310 0.00926 0.01371 0.01907 -0.02251 77 4XY 0.02313 -0.01127 -0.01149 -0.00043 0.00699 78 4XZ -0.02628 -0.01702 0.00277 0.01190 -0.01172 79 4YZ 0.01465 -0.07992 0.00315 0.00799 0.01046 80 8 H 1S 0.01106 -0.15508 0.05321 0.17763 0.18524 81 2S 0.05153 0.57694 -0.43574 0.10253 -0.86953 82 9 C 1S 0.00373 0.00230 -0.00986 -0.01329 0.00074 83 2S 0.12446 0.24948 -0.19014 0.04713 0.64300 84 2PX -0.09304 -0.15002 -0.04029 -0.05841 0.02035 85 2PY 0.03905 0.07758 0.07903 -0.05721 -0.05212 86 2PZ 0.04489 -0.06240 -0.08625 -0.00472 -0.26751 87 3S -0.18116 -0.67310 1.06300 -0.19906 -2.50837 88 3PX 0.15097 0.30271 -0.07886 0.63730 0.40937 89 3PY -0.08833 -0.29791 -0.66521 0.29472 0.62088 90 3PZ -0.02574 0.14338 0.52797 -0.19361 0.72084 91 4XX 0.02840 0.00518 0.00122 0.01167 0.00745 92 4YY -0.00141 0.00940 0.00904 -0.00977 -0.00057 93 4ZZ 0.00309 0.00928 -0.01371 -0.01908 0.02253 94 4XY -0.02313 0.01128 -0.01148 -0.00043 0.00697 95 4XZ -0.02628 -0.01700 -0.00278 -0.01190 0.01172 96 4YZ -0.01465 0.07993 0.00318 0.00799 0.01045 97 10 H 1S 0.01103 -0.15511 -0.05327 -0.17766 -0.18522 98 2S 0.05154 0.57690 0.43594 -0.10242 0.86955 99 11 H 1S -0.29942 0.18708 -0.04281 0.08068 0.08776 100 2S 0.93928 -0.59469 0.14539 -0.46014 -0.00351 101 12 H 1S -0.29942 0.18706 0.04289 -0.08065 -0.08770 102 2S 0.93920 -0.59446 -0.14569 0.45992 0.00344 103 13 C 1S 0.01139 0.00821 0.02506 -0.00752 0.00996 104 2S -0.21560 -0.39434 -0.70423 0.17466 -0.18462 105 2PX -0.15061 -0.30679 -0.20013 0.04002 -0.10954 106 2PY -0.00988 -0.19612 -0.21218 -0.01802 -0.17255 107 2PZ -0.17918 0.19509 0.25216 -0.08231 0.02691 108 3S 0.19496 0.80490 1.64225 0.02160 0.49427 109 3PX 0.39651 0.58466 0.11405 -0.74182 0.05451 110 3PY 0.03946 0.16853 0.43277 0.55862 0.90884 111 3PZ 0.22524 -0.32012 -0.75648 -0.12936 0.16147 112 4XX 0.03286 0.00020 0.02844 0.10918 -0.03229 113 4YY -0.04091 -0.07177 -0.04729 0.00713 -0.02118 114 4ZZ -0.01777 0.00945 -0.04871 -0.09482 0.03781 115 4XY -0.00978 0.00394 0.01983 0.01478 0.00560 116 4XZ 0.02099 0.03068 0.06514 -0.03664 -0.00145 117 4YZ -0.03206 -0.06576 -0.00838 0.02978 -0.01079 118 14 H 1S 0.10635 0.38343 0.32176 -0.45471 0.25606 119 2S 0.05705 -0.74645 -1.05344 0.37206 -0.51823 120 15 H 1S 0.15872 0.21072 0.54829 0.14269 0.07340 121 2S -0.47321 -0.66886 -0.93361 -0.00485 -0.35365 122 16 C 1S 0.01139 0.00822 -0.02506 0.00752 -0.00996 123 2S -0.21560 -0.39463 0.70405 -0.17461 0.18474 124 2PX -0.15060 -0.30689 0.20003 -0.04001 0.10957 125 2PY 0.00985 0.19616 -0.21206 -0.01804 -0.17253 126 2PZ -0.17915 0.19516 -0.25209 0.08235 -0.02693 127 3S 0.19489 0.80544 -1.64179 -0.02167 -0.49445 128 3PX 0.39660 0.58468 -0.11390 0.74164 -0.05466 129 3PY -0.03915 -0.16868 0.43262 0.55876 0.90884 130 3PZ 0.22510 -0.32020 0.75638 0.12931 -0.16139 131 4XX 0.03285 0.00021 -0.02845 -0.10919 0.03229 132 4YY -0.04091 -0.07181 0.04726 -0.00712 0.02120 133 4ZZ -0.01776 0.00944 0.04872 0.09483 -0.03780 134 4XY 0.00980 -0.00394 0.01982 0.01475 0.00560 135 4XZ 0.02099 0.03070 -0.06512 0.03664 0.00144 136 4YZ 0.03207 0.06576 -0.00837 0.02975 -0.01078 137 17 H 1S 0.10638 0.38357 -0.32162 0.45469 -0.25608 138 2S 0.05701 -0.74672 1.05312 -0.37209 0.51828 139 18 H 1S 0.15870 0.21097 -0.54822 -0.14269 -0.07342 140 2S -0.47315 -0.66927 0.93333 0.00493 0.35372 141 19 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 142 2S -0.08006 -0.08938 0.10180 0.19500 -0.21930 143 2PX 0.11503 0.02828 0.02001 -0.04354 -0.05855 144 2PY 0.15134 0.10386 -0.08887 -0.23631 0.06530 145 2PZ 0.04847 -0.02434 0.11113 -0.14188 -0.32045 146 3S 0.01609 0.16732 -0.02021 -0.54843 0.29805 147 3PX -0.06905 0.06684 0.10283 0.01612 -0.03496 148 3PY -0.27600 -0.22144 0.18425 0.29835 -0.15360 149 3PZ -0.05884 0.03339 -0.16004 0.23842 0.59689 150 4XX -0.03935 0.01360 0.04772 0.07278 -0.10711 151 4YY -0.02902 -0.06256 0.02844 0.02160 -0.07284 152 4ZZ -0.02123 -0.03377 0.02372 0.07956 -0.03746 153 4XY 0.02842 -0.00123 0.01336 -0.00088 -0.01077 154 4XZ -0.00959 -0.01253 -0.00891 0.01055 0.01985 155 4YZ -0.01981 -0.01954 -0.00567 -0.00001 0.00772 156 20 O 1S 0.00305 0.00299 0.00211 -0.00136 0.00232 157 2S -0.08007 -0.08933 -0.10185 -0.19497 0.21932 158 2PX 0.11504 0.02827 -0.01997 0.04354 0.05856 159 2PY -0.15137 -0.10380 -0.08889 -0.23631 0.06523 160 2PZ 0.04846 -0.02432 -0.11113 0.14189 0.32044 161 3S 0.01613 0.16734 0.02030 0.54832 -0.29812 162 3PX -0.06904 0.06692 -0.10284 -0.01617 0.03494 163 3PY 0.27604 0.22129 0.18429 0.29836 -0.15348 164 3PZ -0.05882 0.03333 0.16004 -0.23842 -0.59687 165 4XX -0.03936 0.01362 -0.04772 -0.07278 0.10713 166 4YY -0.02903 -0.06256 -0.02847 -0.02159 0.07283 167 4ZZ -0.02122 -0.03375 -0.02374 -0.07955 0.03747 168 4XY -0.02842 0.00123 0.01336 -0.00088 -0.01076 169 4XZ -0.00960 -0.01253 0.00891 -0.01055 -0.01985 170 4YZ 0.01981 0.01954 -0.00567 -0.00001 0.00772 171 21 C 1S -0.00176 -0.00921 0.00000 0.00000 0.00000 172 2S -0.63062 -0.22676 -0.00005 0.00001 -0.00001 173 2PX 0.31095 0.17998 0.00003 -0.00002 0.00003 174 2PY 0.00001 -0.00003 0.05364 0.07031 -0.10999 175 2PZ -0.09724 0.10637 0.00002 -0.00001 -0.00001 176 3S 1.69459 0.75653 0.00014 -0.00006 0.00005 177 3PX -0.24915 -0.10125 -0.00002 0.00001 0.00000 178 3PY 0.00000 0.00009 -0.19190 -0.09746 0.42783 179 3PZ 0.02704 -0.62175 -0.00013 0.00007 -0.00001 180 4XX -0.03713 -0.07259 -0.00001 0.00001 -0.00001 181 4YY -0.04325 0.02751 0.00000 0.00000 0.00001 182 4ZZ 0.02588 0.02302 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.02465 0.05421 -0.03407 184 4XZ 0.00284 -0.00553 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00081 -0.03211 -0.04366 186 22 H 1S 0.18769 -0.03779 -0.00001 0.00001 0.00002 187 2S -0.64876 -0.38023 -0.00007 0.00003 -0.00003 188 23 H 1S 0.30396 0.15591 0.00003 0.00000 0.00003 189 2S -0.72418 0.04720 0.00001 -0.00002 -0.00001 106 107 108 109 110 V V V V V Eigenvalues -- 1.01134 1.05343 1.07613 1.12041 1.12968 1 1 C 1S -0.01225 -0.01782 0.00087 -0.01792 -0.01861 2 2S -0.25326 -0.47006 0.26314 -0.57025 -0.57887 3 2PX 0.10732 0.18205 -0.03418 -0.01035 -0.01569 4 2PY -0.17237 0.19601 0.00230 0.03417 -0.08307 5 2PZ -0.16648 0.01386 -0.00169 0.08440 0.13573 6 3S 0.94697 1.63516 -1.27403 2.13192 1.08322 7 3PX -0.47133 -0.43222 -0.22186 0.13325 0.18702 8 3PY 1.85622 -1.08565 0.14337 -0.46756 0.22610 9 3PZ 1.14259 0.23063 0.57178 -0.76988 -0.74465 10 4XX 0.01239 0.01705 0.00579 0.01735 0.06973 11 4YY 0.01804 -0.01085 0.00340 -0.08730 -0.09307 12 4ZZ -0.06834 -0.06250 -0.00052 0.00413 -0.03700 13 4XY -0.00526 -0.08430 0.00268 0.00969 0.08912 14 4XZ 0.02144 0.00014 -0.01906 0.01590 -0.02444 15 4YZ 0.00003 0.00551 -0.00297 0.06786 0.03645 16 2 C 1S -0.00566 -0.00337 -0.01649 0.00762 0.00633 17 2S -0.48272 -0.25498 -0.05851 0.61546 0.39177 18 2PX 0.10997 0.03873 -0.11551 -0.14480 -0.00053 19 2PY 0.04364 0.00364 0.04981 -0.02592 -0.04864 20 2PZ -0.08669 0.12298 -0.12825 0.13268 0.02117 21 3S 1.94339 0.18210 0.89615 -2.10045 -1.58560 22 3PX -0.27114 0.33436 -0.10009 0.46132 -0.15609 23 3PY -0.15701 0.67642 0.28439 -0.41998 -0.55351 24 3PZ 1.00257 -0.89504 0.71241 -1.01371 -0.01950 25 4XX 0.01339 -0.09734 -0.04946 0.03111 0.08620 26 4YY -0.08138 0.08021 0.01173 0.03445 -0.00406 27 4ZZ 0.02777 -0.01446 0.01839 -0.01997 -0.03876 28 4XY -0.02209 0.03288 0.01680 -0.00428 0.06994 29 4XZ 0.02107 0.03608 -0.00035 -0.03608 -0.01508 30 4YZ -0.00760 -0.04068 0.00559 0.01065 0.01083 31 3 C 1S 0.00565 -0.00338 0.01649 0.00761 0.00633 32 2S 0.48253 -0.25511 0.05875 0.61483 0.39185 33 2PX -0.10998 0.03869 0.11552 -0.14476 -0.00056 34 2PY 0.04353 -0.00368 0.04983 0.02611 0.04872 35 2PZ 0.08665 0.12290 0.12839 0.13257 0.02112 36 3S -1.94268 0.18307 -0.89744 -2.09932 -1.58593 37 3PX 0.27117 0.33431 0.10025 0.46067 -0.15619 38 3PY -0.15691 -0.67647 0.28444 0.41969 0.55309 39 3PZ -1.00258 -0.89444 -0.71318 -1.01337 -0.01928 40 4XX -0.01341 -0.09736 0.04942 0.03116 0.08620 41 4YY 0.08137 0.08018 -0.01167 0.03439 -0.00405 42 4ZZ -0.02778 -0.01444 -0.01841 -0.02002 -0.03876 43 4XY -0.02210 -0.03290 0.01679 0.00425 -0.06993 44 4XZ -0.02107 0.03607 0.00034 -0.03602 -0.01508 45 4YZ -0.00759 0.04070 0.00561 -0.01070 -0.01082 46 4 C 1S 0.01225 -0.01782 -0.00088 -0.01791 -0.01861 47 2S 0.25333 -0.46999 -0.26365 -0.56972 -0.57880 48 2PX -0.10725 0.18208 0.03428 -0.01037 -0.01574 49 2PY -0.17242 -0.19593 0.00219 -0.03415 0.08305 50 2PZ 0.16643 0.01382 0.00173 0.08439 0.13576 51 3S -0.94717 1.63478 1.27583 2.12965 1.08269 52 3PX 0.47096 -0.43262 0.22173 0.13366 0.18713 53 3PY 1.85642 1.08494 0.14413 0.46771 -0.22581 54 3PZ -1.14223 0.23136 -0.57206 -0.77046 -0.74481 55 4XX -0.01239 0.01703 -0.00577 0.01740 0.06976 56 4YY -0.01803 -0.01082 -0.00345 -0.08728 -0.09309 57 4ZZ 0.06834 -0.06252 0.00049 0.00413 -0.03701 58 4XY -0.00524 0.08431 0.00270 -0.00972 -0.08910 59 4XZ -0.02143 0.00015 0.01907 0.01584 -0.02446 60 4YZ 0.00003 -0.00551 -0.00300 -0.06781 -0.03645 61 5 H 1S -0.04809 -0.31560 -0.05809 0.01438 0.12006 62 2S -0.16501 -0.57633 0.00075 -0.07597 0.11659 63 6 H 1S 0.04806 -0.31569 0.05798 0.01484 0.12010 64 2S 0.16492 -0.57634 -0.00105 -0.07557 0.11667 65 7 C 1S -0.01205 0.01974 0.00240 -0.01327 0.01070 66 2S -0.49437 0.16896 0.42430 0.10501 0.37531 67 2PX -0.01273 -0.02773 0.16503 0.02629 0.09724 68 2PY 0.02544 0.15417 0.10220 -0.06222 0.04479 69 2PZ 0.01019 0.22999 0.07962 0.09275 0.07942 70 3S 0.69353 0.09717 -2.26565 -0.04021 -0.17744 71 3PX 0.42210 -0.08956 0.12837 -0.24033 -0.05713 72 3PY -0.10804 -0.35097 -1.61264 0.25679 -0.35279 73 3PZ -0.65462 -0.37855 -1.17962 0.03170 -0.13680 74 4XX -0.05502 0.03036 0.06579 -0.09511 0.00090 75 4YY -0.01491 0.03873 -0.01311 0.00412 0.05308 76 4ZZ -0.04770 -0.03891 -0.05620 0.06806 -0.02828 77 4XY -0.00481 0.04592 0.03779 0.06906 0.03428 78 4XZ 0.09751 0.00819 0.02849 -0.02210 -0.02326 79 4YZ -0.02184 0.01034 -0.03333 0.02459 -0.07044 80 8 H 1S -0.13600 0.12894 -0.39390 0.13680 -0.11574 81 2S -0.41760 -0.44682 -0.30549 -0.03873 0.04136 82 9 C 1S 0.01205 0.01974 -0.00240 -0.01326 0.01070 83 2S 0.49442 0.16899 -0.42421 0.10468 0.37528 84 2PX 0.01273 -0.02768 -0.16506 0.02616 0.09724 85 2PY 0.02545 -0.15424 0.10213 0.06250 -0.04481 86 2PZ -0.01016 0.23001 -0.07952 0.09292 0.07942 87 3S -0.69348 0.09643 2.26568 -0.03865 -0.17735 88 3PX -0.42213 -0.08950 -0.12833 -0.23975 -0.05711 89 3PY -0.10808 0.35175 -1.61261 -0.25777 0.35285 90 3PZ 0.65465 -0.37914 1.17920 0.03036 -0.13686 91 4XX 0.05504 0.03038 -0.06583 -0.09500 0.00090 92 4YY 0.01491 0.03872 0.01314 0.00414 0.05307 93 4ZZ 0.04770 -0.03894 0.05618 0.06797 -0.02827 94 4XY -0.00482 -0.04595 0.03774 -0.06907 -0.03428 95 4XZ -0.09752 0.00821 -0.02848 -0.02210 -0.02326 96 4YZ -0.02185 -0.01031 -0.03335 -0.02452 0.07046 97 10 H 1S 0.13600 0.12877 0.39395 0.13632 -0.11578 98 2S 0.41760 -0.44711 0.30521 -0.03884 0.04134 99 11 H 1S 0.12911 0.35146 -0.02047 -0.06628 -0.18976 100 2S 0.19408 -0.08078 0.07445 0.23500 0.12642 101 12 H 1S -0.12901 0.35147 0.02059 -0.06623 -0.18982 102 2S -0.19431 -0.08073 -0.07435 0.23496 0.12618 103 13 C 1S 0.00787 0.00179 -0.00037 0.00446 -0.00755 104 2S 0.10851 0.30129 0.00417 0.02653 -0.13526 105 2PX 0.05107 0.13018 0.00567 0.11819 0.08255 106 2PY -0.00842 0.01765 0.04177 0.05592 0.02276 107 2PZ -0.03561 -0.17461 0.06263 0.13856 0.18881 108 3S -0.60060 -1.23039 0.09710 -0.30746 0.71176 109 3PX -0.08917 0.17909 0.07238 -0.32583 -0.46210 110 3PY 0.06837 -0.11230 -0.38071 -0.27663 0.07552 111 3PZ 0.25807 0.08648 -0.09186 -0.17411 -0.23273 112 4XX -0.01777 0.03251 -0.00947 0.00138 -0.04851 113 4YY 0.00184 0.04881 0.00451 -0.00921 -0.02343 114 4ZZ 0.03097 -0.04386 0.01450 0.01689 0.05307 115 4XY -0.00476 0.02495 -0.00664 -0.01106 0.03050 116 4XZ -0.00641 -0.06070 0.00503 0.01925 -0.02582 117 4YZ -0.01708 -0.09324 0.00049 0.03596 0.06469 118 14 H 1S 0.11752 -0.15199 0.03943 0.04295 -0.02159 119 2S 0.05268 0.45537 -0.05971 -0.12370 -0.38531 120 15 H 1S -0.00976 -0.14387 -0.03359 0.06462 0.01682 121 2S 0.17955 0.22765 0.11817 0.28400 0.22223 122 16 C 1S -0.00787 0.00179 0.00037 0.00449 -0.00756 123 2S -0.10841 0.30128 -0.00419 0.02691 -0.13530 124 2PX -0.05113 0.13016 -0.00560 0.11840 0.08254 125 2PY -0.00840 -0.01763 0.04176 -0.05593 -0.02277 126 2PZ 0.03555 -0.17458 -0.06263 0.13860 0.18883 127 3S 0.60029 -1.23031 -0.09724 -0.30874 0.71199 128 3PX 0.08931 0.17924 -0.07237 -0.32698 -0.46196 129 3PY 0.06845 0.11253 -0.38069 0.27676 -0.07527 130 3PZ -0.25799 0.08645 0.09185 -0.17432 -0.23276 131 4XX 0.01777 0.03249 0.00948 0.00148 -0.04851 132 4YY -0.00183 0.04879 -0.00451 -0.00920 -0.02343 133 4ZZ -0.03097 -0.04383 -0.01452 0.01684 0.05306 134 4XY -0.00476 -0.02494 -0.00662 0.01108 -0.03050 135 4XZ 0.00642 -0.06072 -0.00505 0.01925 -0.02581 136 4YZ -0.01707 0.09324 0.00053 -0.03597 -0.06470 137 17 H 1S -0.11750 -0.15192 -0.03948 0.04292 -0.02157 138 2S -0.05254 0.45525 0.05975 -0.12345 -0.38532 139 18 H 1S 0.00981 -0.14391 0.03353 0.06493 0.01681 140 2S -0.17963 0.22768 -0.11806 0.28462 0.22222 141 19 O 1S -0.01097 0.00403 0.00323 0.00410 0.00962 142 2S 0.21417 0.13378 0.26014 -0.02686 0.20299 143 2PX -0.08250 0.13832 -0.24221 -0.17353 0.12452 144 2PY -0.31256 0.04463 -0.12084 0.28155 -0.23625 145 2PZ 0.23531 0.04161 -0.32210 -0.12899 -0.05317 146 3S -0.27868 -0.21642 -0.26784 0.14124 -0.58612 147 3PX 0.35618 -0.13228 0.57832 0.22592 -0.11854 148 3PY 0.54130 0.01223 0.34029 -0.45850 0.36190 149 3PZ -0.39141 0.02077 0.40819 0.32212 0.16098 150 4XX 0.10166 0.05195 0.01144 0.00726 0.13817 151 4YY -0.00614 -0.00952 0.06238 0.02036 -0.06399 152 4ZZ 0.09340 0.06528 0.15921 -0.07781 0.11546 153 4XY -0.02735 -0.03283 -0.01448 -0.04612 -0.01555 154 4XZ 0.03505 -0.03607 -0.11676 -0.02190 -0.01772 155 4YZ 0.01414 -0.00337 0.02749 -0.00966 0.00056 156 20 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00962 157 2S -0.21414 0.13385 -0.26010 -0.02693 0.20302 158 2PX 0.08265 0.13820 0.24219 -0.17343 0.12447 159 2PY -0.31252 -0.04453 -0.12095 -0.28180 0.23628 160 2PZ -0.23533 0.04147 0.32217 -0.12922 -0.05318 161 3S 0.27855 -0.21645 0.26780 0.14187 -0.58620 162 3PX -0.35643 -0.13201 -0.57821 0.22591 -0.11845 163 3PY 0.54124 -0.01248 0.34040 0.45889 -0.36195 164 3PZ 0.39146 0.02094 -0.40824 0.32249 0.16098 165 4XX -0.10165 0.05195 -0.01141 0.00714 0.13818 166 4YY 0.00613 -0.00953 -0.06240 0.02036 -0.06399 167 4ZZ -0.09337 0.06535 -0.15919 -0.07778 0.11548 168 4XY -0.02736 0.03285 -0.01447 0.04613 0.01556 169 4XZ -0.03506 -0.03609 0.11675 -0.02201 -0.01772 170 4YZ 0.01415 0.00334 0.02749 0.00968 -0.00058 171 21 C 1S 0.00000 -0.00528 0.00000 0.05232 -0.05101 172 2S -0.00006 -0.08701 0.00001 0.81765 -0.78622 173 2PX 0.00001 0.22096 0.00007 0.16829 0.10879 174 2PY 0.16915 -0.00003 0.12324 0.00005 -0.00001 175 2PZ -0.00002 -0.07486 0.00002 0.07340 0.00845 176 3S 0.00009 0.40710 0.00012 -1.40294 1.65062 177 3PX 0.00002 -0.15063 -0.00005 -0.15886 -0.25128 178 3PY -0.56943 0.00010 -0.52691 -0.00009 0.00005 179 3PZ 0.00006 0.12866 -0.00016 -0.58017 -0.19216 180 4XX -0.00002 -0.08739 -0.00002 0.02812 -0.20962 181 4YY -0.00001 0.02557 0.00005 0.10915 -0.00388 182 4ZZ 0.00001 0.02367 -0.00002 0.02922 0.03402 183 4XY 0.06237 0.00000 -0.05638 0.00006 0.00000 184 4XZ 0.00002 0.04282 0.00000 -0.07602 0.09106 185 4YZ 0.02631 0.00004 -0.19720 0.00008 0.00000 186 22 H 1S 0.00003 0.14562 0.00003 0.09504 -0.08850 187 2S -0.00002 -0.23282 -0.00010 0.08095 -0.55417 188 23 H 1S 0.00002 0.09882 0.00004 0.20891 0.00237 189 2S -0.00010 -0.27752 0.00004 0.53713 -0.37970 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14811 1.19960 1.20299 1.25152 1 1 C 1S 0.00071 0.01033 -0.00802 -0.01080 0.00994 2 2S 0.11853 0.38158 -0.00665 -0.34130 0.07676 3 2PX -0.04025 -0.06511 -0.01461 -0.12716 0.09263 4 2PY -0.04177 -0.05391 0.03214 -0.07574 0.02302 5 2PZ 0.00628 0.00934 -0.02428 0.15388 -0.07788 6 3S -0.76698 -1.15514 0.17738 -0.04151 -0.64556 7 3PX 0.52582 -0.06396 -0.13806 0.26878 -0.17579 8 3PY 0.21042 0.16282 -0.30470 -0.73499 0.15662 9 3PZ -0.72467 0.39664 0.20244 -0.98782 0.52273 10 4XX 0.04358 -0.01563 -0.00031 0.03703 -0.03393 11 4YY 0.00495 0.04665 0.01628 -0.01111 0.04271 12 4ZZ -0.02906 0.01733 -0.03820 -0.06221 0.01583 13 4XY 0.02941 -0.05036 -0.01029 -0.01458 0.14149 14 4XZ -0.05650 -0.00731 -0.07835 -0.00880 -0.02793 15 4YZ -0.04871 -0.05235 0.00934 -0.03762 0.00603 16 2 C 1S 0.00036 -0.03050 0.00084 0.01807 -0.02269 17 2S -0.48263 -0.55098 0.17864 0.14716 -0.44891 18 2PX 0.09361 -0.03412 -0.12399 -0.06289 0.09822 19 2PY -0.23621 -0.11112 -0.13145 -0.37719 0.02460 20 2PZ -0.07285 0.00464 -0.05145 -0.04312 0.00609 21 3S 0.30906 2.12357 -0.59275 -1.70602 0.84814 22 3PX -0.57840 0.31716 0.05926 0.53584 -0.73341 23 3PY 0.44766 0.55875 0.58008 1.78532 -0.18546 24 3PZ 0.24944 -0.07820 0.14812 0.07539 0.55806 25 4XX 0.05149 -0.02266 -0.10536 -0.06228 -0.02824 26 4YY -0.04497 -0.03276 0.08742 0.13555 -0.00651 27 4ZZ -0.04515 -0.00933 0.01608 -0.02801 -0.03851 28 4XY 0.04811 -0.02069 0.06520 0.00040 -0.01032 29 4XZ 0.07616 0.04123 0.01863 0.07251 -0.04157 30 4YZ 0.02988 0.00380 -0.00232 -0.06606 0.02951 31 3 C 1S -0.00035 -0.03050 0.00066 -0.01806 -0.02270 32 2S 0.48339 -0.55105 0.17740 -0.14858 -0.44893 33 2PX -0.09375 -0.03412 -0.12347 0.06414 0.09822 34 2PY -0.23624 0.11101 0.12765 -0.37847 -0.02479 35 2PZ 0.07298 0.00471 -0.05104 0.04356 0.00613 36 3S -0.31154 2.12405 -0.57599 1.71088 0.84906 37 3PX 0.57911 0.31720 0.05437 -0.53648 -0.73364 38 3PY 0.44846 -0.55810 -0.56253 1.79080 0.18620 39 3PZ -0.25082 -0.07846 0.14737 -0.07679 0.55773 40 4XX -0.05140 -0.02262 -0.10475 0.06334 -0.02823 41 4YY 0.04498 -0.03280 0.08611 -0.13639 -0.00656 42 4ZZ 0.04511 -0.00932 0.01637 0.02787 -0.03849 43 4XY 0.04812 0.02069 -0.06521 0.00107 0.01036 44 4XZ -0.07622 0.04123 0.01789 -0.07268 -0.04163 45 4YZ 0.02984 -0.00381 0.00170 -0.06608 -0.02955 46 4 C 1S -0.00073 0.01033 -0.00791 0.01087 0.00996 47 2S -0.11920 0.38143 -0.00336 0.34126 0.07726 48 2PX 0.04025 -0.06507 -0.01333 0.12728 0.09266 49 2PY -0.04179 0.05390 -0.03289 -0.07541 -0.02307 50 2PZ -0.00618 0.00928 -0.02580 -0.15361 -0.07794 51 3S 0.76964 -1.15412 0.17802 0.04020 -0.64668 52 3PX -0.52567 -0.06407 -0.14102 -0.26724 -0.17571 53 3PY 0.21081 -0.16334 0.29745 -0.73792 -0.15641 54 3PZ 0.72361 0.39693 0.21252 0.98547 0.52310 55 4XX -0.04355 -0.01564 -0.00069 -0.03702 -0.03395 56 4YY -0.00505 0.04665 0.01639 0.01094 0.04268 57 4ZZ 0.02907 0.01733 -0.03758 0.06256 0.01592 58 4XY 0.02937 0.05035 0.01016 -0.01467 -0.14150 59 4XZ 0.05656 -0.00730 -0.07824 0.00960 -0.02793 60 4YZ -0.04880 0.05233 -0.00973 -0.03754 -0.00605 61 5 H 1S 0.36996 -0.07060 -0.13069 0.06652 -0.01873 62 2S 0.32756 0.13688 -0.18512 0.21737 -0.26600 63 6 H 1S -0.36992 -0.07066 -0.13148 -0.06523 -0.01872 64 2S -0.32755 0.13672 -0.18741 -0.21547 -0.26601 65 7 C 1S 0.00517 0.01875 0.00863 -0.00227 0.01885 66 2S -0.36916 0.18792 0.42576 -0.15513 0.48299 67 2PX -0.17546 0.01021 0.16558 -0.06112 0.21604 68 2PY -0.20099 0.00334 0.02016 0.12776 -0.09727 69 2PZ 0.08629 0.00373 -0.07561 -0.13091 -0.01920 70 3S 1.25892 0.01787 -1.11754 -0.60009 -0.80918 71 3PX 0.78890 -0.43487 0.21769 0.25337 -0.69471 72 3PY 0.93679 -0.09679 -0.00348 -0.78070 0.39634 73 3PZ -1.11290 0.10297 -0.26305 0.28714 0.27153 74 4XX 0.04986 0.04590 0.02234 -0.01376 0.10476 75 4YY -0.00071 0.00141 0.08772 -0.00929 0.00858 76 4ZZ -0.06031 0.03077 -0.11432 -0.01033 -0.03675 77 4XY 0.00080 -0.06568 -0.11779 0.02290 0.03192 78 4XZ 0.03230 -0.00407 -0.05362 0.05196 0.01885 79 4YZ -0.05441 -0.11574 0.00898 0.02840 0.08207 80 8 H 1S -0.34200 0.03368 -0.17991 0.03956 0.08914 81 2S -0.10167 0.12928 0.29814 -0.13762 0.52847 82 9 C 1S -0.00519 0.01876 0.00866 0.00218 0.01884 83 2S 0.36918 0.18795 0.42761 0.15066 0.48288 84 2PX 0.17546 0.01017 0.16626 0.05941 0.21603 85 2PY -0.20089 -0.00329 -0.01894 0.12788 0.09731 86 2PZ -0.08617 0.00374 -0.07433 0.13166 -0.01918 87 3S -1.25847 0.01804 -1.11258 0.61135 -0.80837 88 3PX -0.78924 -0.43481 0.21479 -0.25508 -0.69482 89 3PY 0.93641 0.09629 -0.00354 -0.78050 -0.39724 90 3PZ 1.11321 0.10297 -0.26529 -0.28482 0.27139 91 4XX -0.04999 0.04590 0.02248 0.01350 0.10472 92 4YY 0.00069 0.00139 0.08781 0.00843 0.00861 93 4ZZ 0.06043 0.03081 -0.11419 0.01145 -0.03675 94 4XY 0.00066 0.06570 0.11801 0.02178 -0.03189 95 4XZ -0.03232 -0.00408 -0.05416 -0.05142 0.01885 96 4YZ -0.05446 0.11573 -0.00869 0.02853 -0.08204 97 10 H 1S 0.34221 0.03371 -0.18018 -0.03786 0.08919 98 2S 0.10149 0.12939 0.29968 0.13443 0.52856 99 11 H 1S -0.02314 -0.10252 0.11226 -0.54300 -0.11355 100 2S -0.16261 0.03427 0.27454 -0.85386 -0.30936 101 12 H 1S 0.02300 -0.10234 0.11756 0.54197 -0.11325 102 2S 0.16285 0.03451 0.28293 0.85134 -0.30896 103 13 C 1S 0.03032 0.02183 -0.02579 -0.01270 -0.04970 104 2S 0.35278 0.37175 -0.41396 -0.14733 -1.01082 105 2PX 0.15327 0.12459 0.10012 -0.16909 0.18911 106 2PY -0.00295 0.04700 0.01517 -0.05199 0.10147 107 2PZ 0.02866 -0.01088 -0.02774 0.01995 -0.03553 108 3S -1.22136 -1.52709 0.96249 1.45972 2.07875 109 3PX -0.84569 0.03205 -0.07486 0.71400 -0.42251 110 3PY -0.28645 -0.37126 0.31556 -1.11137 0.20678 111 3PZ -0.19190 -0.30388 -0.09323 0.40915 0.15225 112 4XX 0.08622 0.00655 0.00540 -0.07627 -0.05030 113 4YY 0.01135 0.03133 -0.03834 0.01749 -0.08255 114 4ZZ -0.04030 0.02229 -0.03336 0.04601 -0.02756 115 4XY -0.01951 0.07478 0.03722 -0.05610 -0.01035 116 4XZ -0.00157 0.01787 -0.08423 -0.00357 0.03986 117 4YZ 0.01207 -0.01887 -0.10112 0.04689 0.05644 118 14 H 1S 0.00744 0.05979 -0.11757 0.16989 -0.16688 119 2S 0.29433 0.16124 -0.32572 0.09191 -0.35614 120 15 H 1S 0.29802 0.06891 -0.17904 -0.11367 -0.17680 121 2S 0.48405 0.29192 -0.07024 -0.24694 -0.14677 122 16 C 1S -0.03030 0.02183 -0.02568 0.01297 -0.04970 123 2S -0.35249 0.37183 -0.41267 0.15170 -1.01085 124 2PX -0.15319 0.12465 0.10173 0.16798 0.18922 125 2PY -0.00302 -0.04698 -0.01567 -0.05174 -0.10146 126 2PZ -0.02850 -0.01092 -0.02795 -0.01969 -0.03555 127 3S 1.22029 -1.52766 0.94883 -1.46947 2.07839 128 3PX 0.84537 0.03173 -0.08146 -0.71288 -0.42293 129 3PY -0.28578 0.37078 -0.32638 -1.10839 -0.20755 130 3PZ 0.19169 -0.30381 -0.09711 -0.40825 0.15197 131 4XX -0.08623 0.00659 0.00612 0.07625 -0.05026 132 4YY -0.01134 0.03130 -0.03853 -0.01711 -0.08256 133 4ZZ 0.04036 0.02228 -0.03378 -0.04567 -0.02760 134 4XY -0.01952 -0.07480 -0.03775 -0.05569 0.01031 135 4XZ 0.00163 0.01786 -0.08420 0.00437 0.03986 136 4YZ 0.01196 0.01889 0.10155 0.04591 -0.05641 137 17 H 1S -0.00729 0.05974 -0.11927 -0.16868 -0.16703 138 2S -0.29429 0.16131 -0.32664 -0.08860 -0.35629 139 18 H 1S -0.29779 0.06894 -0.17807 0.11547 -0.17676 140 2S -0.48366 0.29199 -0.06798 0.24757 -0.14669 141 19 O 1S -0.00892 0.01452 -0.01742 -0.00146 -0.00470 142 2S -0.11344 0.20103 -0.30354 -0.05856 0.07026 143 2PX 0.03301 -0.04157 -0.33994 -0.15320 0.16415 144 2PY 0.19461 -0.02518 -0.05008 -0.05737 0.05317 145 2PZ -0.02550 -0.47685 -0.02078 0.03039 -0.05149 146 3S 0.70662 -0.59194 0.72182 -0.03288 0.08764 147 3PX 0.18251 -0.04960 0.88279 0.26953 -0.39545 148 3PY -0.34254 -0.01279 0.07987 0.17295 -0.05098 149 3PZ -0.03585 0.90237 -0.09700 -0.13680 0.15837 150 4XX -0.07118 0.10891 -0.14011 -0.02711 -0.05580 151 4YY -0.02405 0.02560 -0.03905 -0.02696 0.05013 152 4ZZ -0.02289 0.04191 -0.07888 0.01910 0.02732 153 4XY -0.01226 -0.05389 0.00786 -0.02306 0.00481 154 4XZ -0.04923 -0.00477 0.04113 0.03519 -0.03437 155 4YZ -0.01638 -0.09887 -0.05299 0.03914 -0.03914 156 20 O 1S 0.00894 0.01451 -0.01740 0.00163 -0.00470 157 2S 0.11353 0.20092 -0.30293 0.06153 0.07030 158 2PX -0.03310 -0.04149 -0.33834 0.15657 0.16405 159 2PY 0.19426 0.02517 0.04955 -0.05773 -0.05319 160 2PZ 0.02538 -0.47679 -0.02112 -0.03001 -0.05148 161 3S -0.70679 -0.59156 0.72192 0.02576 0.08746 162 3PX -0.18255 -0.04970 0.87976 -0.27815 -0.39516 163 3PY -0.34194 0.01282 -0.07827 0.17349 0.05112 164 3PZ 0.03625 0.90226 -0.09549 0.13736 0.15829 165 4XX 0.07123 0.10889 -0.13983 0.02853 -0.05574 166 4YY 0.02411 0.02556 -0.03878 0.02729 0.05014 167 4ZZ 0.02282 0.04187 -0.07904 -0.01830 0.02729 168 4XY -0.01221 0.05387 -0.00813 -0.02299 -0.00478 169 4XZ 0.04919 -0.00475 0.04078 -0.03558 -0.03434 170 4YZ -0.01638 0.09888 0.05336 0.03858 0.03919 171 21 C 1S 0.00004 0.00536 -0.03742 0.00017 0.03728 172 2S 0.00057 0.08055 -0.59455 0.00264 0.59561 173 2PX 0.00012 0.04550 -0.08261 0.00039 -0.02466 174 2PY -0.08544 0.00003 0.00023 0.05381 0.00003 175 2PZ 0.00002 -0.04806 0.14551 -0.00070 -0.07810 176 3S -0.00106 -0.28355 1.68994 -0.00767 -1.71794 177 3PX -0.00008 -0.17371 -0.16486 0.00085 -0.00855 178 3PY 0.01213 -0.00007 -0.00151 -0.28569 0.00011 179 3PZ -0.00030 -0.44335 -0.52671 0.00266 0.40254 180 4XX 0.00001 -0.12858 0.07268 -0.00038 0.05276 181 4YY 0.00007 0.02215 -0.06309 0.00031 -0.03785 182 4ZZ 0.00002 0.09973 -0.04310 0.00019 0.04173 183 4XY -0.06629 0.00000 -0.00007 -0.01340 0.00000 184 4XZ -0.00003 -0.03806 -0.13920 0.00072 -0.00375 185 4YZ -0.02377 -0.00003 0.00000 -0.00207 -0.00006 186 22 H 1S 0.00011 -0.07471 -0.30369 0.00146 0.18731 187 2S 0.00008 0.00428 -0.38845 0.00181 0.39043 188 23 H 1S 0.00016 0.20205 -0.14658 0.00064 0.08961 189 2S 0.00033 -0.00261 -0.04595 0.00011 0.07194 116 117 118 119 120 V V V V V Eigenvalues -- 1.28995 1.31431 1.32933 1.39991 1.41504 1 1 C 1S 0.03118 0.02922 0.00907 -0.00352 0.04953 2 2S 0.67358 0.56126 0.32300 0.03841 0.90295 3 2PX -0.18855 -0.05159 -0.03615 0.05441 0.12236 4 2PY 0.03636 -0.05319 0.07035 0.06912 -0.02592 5 2PZ 0.04530 -0.00424 -0.09306 0.00735 -0.07052 6 3S -1.60000 -2.59999 -0.33505 0.50521 -5.14125 7 3PX 1.06418 0.21050 -0.00259 -0.16957 -1.04368 8 3PY 0.11349 0.12625 -0.20112 -0.53821 -2.77085 9 3PZ -1.10842 0.28783 0.31226 0.09278 2.23188 10 4XX -0.05961 0.00903 -0.14618 -0.06651 -0.11370 11 4YY 0.01024 0.01264 0.05376 -0.02260 -0.01068 12 4ZZ 0.11230 0.03850 0.07479 0.10905 0.15331 13 4XY -0.00792 -0.00975 -0.00623 0.10962 -0.02345 14 4XZ -0.04926 -0.01281 0.05169 0.19414 0.16024 15 4YZ -0.04929 -0.04450 0.02242 0.00902 -0.02007 16 2 C 1S -0.00268 0.00523 0.01337 0.00486 0.00689 17 2S -0.03675 -0.26589 0.15235 0.06330 -0.12584 18 2PX -0.00630 0.11118 -0.03430 -0.01704 0.01385 19 2PY 0.04653 -0.05503 0.02072 -0.03419 -0.07722 20 2PZ -0.03071 -0.07826 -0.00741 0.02828 0.19213 21 3S -0.03327 0.98393 -0.49627 -0.11474 2.03340 22 3PX -0.15729 -0.18312 -0.03415 0.40235 0.52271 23 3PY -0.85806 0.42922 0.16351 0.50396 1.92291 24 3PZ 0.02089 0.94141 0.21980 -0.51246 -0.42042 25 4XX -0.02100 -0.00189 -0.06969 0.17010 0.03995 26 4YY -0.03073 0.01257 0.03478 0.01999 0.10288 27 4ZZ 0.03156 0.01543 0.02081 -0.18125 -0.09067 28 4XY -0.07054 -0.04547 -0.09539 -0.10134 -0.21602 29 4XZ -0.01311 0.04325 -0.06413 -0.11994 -0.06577 30 4YZ 0.02543 -0.02120 0.02056 0.05696 0.04074 31 3 C 1S 0.00268 -0.00523 0.01336 0.00485 -0.00687 32 2S 0.03674 0.26606 0.15229 0.06322 0.12610 33 2PX 0.00634 -0.11125 -0.03433 -0.01705 -0.01390 34 2PY 0.04646 -0.05506 -0.02074 0.03418 -0.07722 35 2PZ 0.03068 0.07826 -0.00737 0.02821 -0.19220 36 3S 0.03302 -0.98429 -0.49593 -0.11529 -2.03434 37 3PX 0.15693 0.18320 -0.03392 0.40210 -0.52311 38 3PY -0.85779 0.42949 -0.16342 -0.50324 1.92274 39 3PZ -0.02036 -0.94164 0.21944 -0.51220 0.42080 40 4XX 0.02096 0.00187 -0.06974 0.17005 -0.03994 41 4YY 0.03072 -0.01256 0.03481 0.01997 -0.10293 42 4ZZ -0.03153 -0.01542 0.02080 -0.18120 0.09073 43 4XY -0.07050 -0.04547 0.09545 0.10126 -0.21611 44 4XZ 0.01306 -0.04325 -0.06416 -0.11987 0.06578 45 4YZ 0.02544 -0.02119 -0.02058 -0.05695 0.04071 46 4 C 1S -0.03117 -0.02923 0.00909 -0.00354 -0.04953 47 2S -0.67349 -0.56150 0.32331 0.03797 -0.90289 48 2PX 0.18856 0.05158 -0.03621 0.05438 -0.12235 49 2PY 0.03638 -0.05316 -0.07036 -0.06911 -0.02600 50 2PZ -0.04535 0.00430 -0.09302 0.00736 0.07040 51 3S 1.59956 2.60055 -0.33604 0.50739 5.14140 52 3PX -1.06420 -0.21048 -0.00229 -0.16934 1.04398 53 3PY 0.11309 0.12624 0.20148 0.53688 -2.77031 54 3PZ 1.10864 -0.28818 0.31189 0.09209 -2.23195 55 4XX 0.05955 -0.00898 -0.14622 -0.06640 0.11373 56 4YY -0.01021 -0.01268 0.05377 -0.02262 0.01072 57 4ZZ -0.11228 -0.03853 0.07484 0.10894 -0.15339 58 4XY -0.00798 -0.00972 0.00621 -0.10965 -0.02339 59 4XZ 0.04927 0.01279 0.05170 0.19405 -0.16036 60 4YZ -0.04930 -0.04450 -0.02239 -0.00901 -0.02015 61 5 H 1S 0.44725 0.19601 -0.05027 -0.14894 -0.38545 62 2S 0.73890 0.30857 -0.06950 -0.15501 -0.72784 63 6 H 1S -0.44722 -0.19599 -0.05014 -0.14880 0.38545 64 2S -0.73896 -0.30850 -0.06925 -0.15478 0.72766 65 7 C 1S -0.02562 0.00956 -0.00970 -0.00083 -0.01112 66 2S -0.35273 -0.21760 -0.22769 -0.05531 -0.43058 67 2PX 0.03964 -0.04214 -0.06775 -0.08535 -0.15579 68 2PY 0.01676 -0.00712 0.03189 0.04339 0.06697 69 2PZ -0.11205 -0.13180 -0.11006 0.07883 -0.05172 70 3S 1.89815 0.80618 0.30284 0.12133 1.17171 71 3PX -0.59181 -0.81571 -0.07495 0.22856 0.18345 72 3PY 1.30758 -0.56402 -0.00465 -0.15220 0.37604 73 3PZ 0.67942 1.35647 0.26603 -0.21981 0.28002 74 4XX -0.12560 0.07897 -0.15445 0.20374 0.06904 75 4YY 0.01033 -0.00530 0.00757 0.02280 0.01298 76 4ZZ 0.09127 -0.00617 0.08742 -0.24573 -0.08016 77 4XY -0.02484 0.01108 0.24783 0.05572 -0.02237 78 4XZ 0.04609 -0.02120 0.11900 0.01125 0.06153 79 4YZ -0.00475 0.00070 0.02426 0.07458 -0.00719 80 8 H 1S 0.19122 0.11314 0.10664 -0.01369 0.02712 81 2S 0.28873 0.20184 0.01907 -0.17483 0.02195 82 9 C 1S 0.02562 -0.00956 -0.00971 -0.00081 0.01111 83 2S 0.35271 0.21773 -0.22781 -0.05503 0.43047 84 2PX -0.03964 0.04217 -0.06770 -0.08528 0.15585 85 2PY 0.01675 -0.00710 -0.03190 -0.04335 0.06701 86 2PZ 0.11202 0.13188 -0.11009 0.07887 0.05164 87 3S -1.89802 -0.80644 0.30358 0.12039 -1.17123 88 3PX 0.59159 0.81575 -0.07523 0.22851 -0.18378 89 3PY 1.30761 -0.56399 0.00401 0.15253 0.37608 90 3PZ -0.67901 -1.35670 0.26624 -0.22003 -0.27954 91 4XX 0.12556 -0.07898 -0.15452 0.20371 -0.06915 92 4YY -0.01034 0.00531 0.00759 0.02282 -0.01303 93 4ZZ -0.09123 0.00615 0.08745 -0.24570 0.08035 94 4XY -0.02498 0.01109 -0.24786 -0.05575 -0.02236 95 4XZ -0.04603 0.02116 0.11900 0.01121 -0.06152 96 4YZ -0.00479 0.00069 -0.02429 -0.07455 -0.00715 97 10 H 1S -0.19113 -0.11315 0.10672 -0.01370 -0.02717 98 2S -0.28860 -0.20184 0.01916 -0.17485 -0.02178 99 11 H 1S 0.23824 -0.03852 0.16165 0.15244 -0.25626 100 2S 0.29048 0.01334 0.04416 0.21530 -0.48490 101 12 H 1S -0.23822 0.03849 0.16173 0.15252 0.25636 102 2S -0.29066 -0.01331 0.04425 0.21548 0.48502 103 13 C 1S -0.00228 -0.01044 -0.02368 0.01801 -0.01166 104 2S -0.15652 -0.22394 -0.47503 0.19946 -0.13388 105 2PX -0.01320 -0.05943 0.04666 -0.11347 0.05494 106 2PY -0.01822 0.01180 0.04042 -0.04612 0.00474 107 2PZ -0.13750 -0.03574 -0.06033 -0.09412 0.16672 108 3S -0.07602 0.78842 0.98358 -0.79997 1.66544 109 3PX 0.33924 0.60515 -0.12081 0.40277 -1.03510 110 3PY 0.33750 -0.56067 0.15458 -0.11261 -0.09461 111 3PZ 0.32126 0.25688 0.20544 0.07668 -0.34451 112 4XX -0.05250 -0.05319 0.02883 -0.14507 0.08977 113 4YY -0.01899 -0.00319 -0.02690 0.03313 -0.00991 114 4ZZ 0.04474 0.04359 -0.05754 0.12907 -0.07452 115 4XY 0.03368 -0.02313 -0.08176 0.06335 -0.02817 116 4XZ -0.02046 -0.01883 0.06611 0.05454 -0.08539 117 4YZ -0.01574 -0.00528 0.02221 0.16983 -0.04779 118 14 H 1S 0.02914 0.07104 -0.08840 0.10195 -0.19940 119 2S 0.03001 -0.04832 -0.03602 0.18948 -0.32917 120 15 H 1S -0.08406 -0.14721 -0.10328 0.09530 0.10436 121 2S -0.22143 -0.20798 -0.16658 -0.15183 0.24700 122 16 C 1S 0.00225 0.01045 -0.02369 0.01803 0.01163 123 2S 0.15592 0.22415 -0.47517 0.19968 0.13342 124 2PX 0.01326 0.05942 0.04663 -0.11351 -0.05484 125 2PY -0.01827 0.01182 -0.04039 0.04612 0.00470 126 2PZ 0.13748 0.03580 -0.06039 -0.09417 -0.16673 127 3S 0.07762 -0.78884 0.98413 -0.80113 -1.66431 128 3PX -0.33957 -0.60506 -0.12078 0.40311 1.03479 129 3PY 0.33722 -0.56066 -0.15490 0.11262 -0.09469 130 3PZ -0.32100 -0.25704 0.20567 0.07681 0.34459 131 4XX 0.05250 0.05323 0.02878 -0.14507 -0.08977 132 4YY 0.01895 0.00320 -0.02688 0.03314 0.00985 133 4ZZ -0.04479 -0.04362 -0.05752 0.12908 0.07451 134 4XY 0.03377 -0.02310 0.08174 -0.06339 -0.02822 135 4XZ 0.02050 0.01880 0.06608 0.05460 0.08538 136 4YZ -0.01576 -0.00523 -0.02219 -0.16986 -0.04779 137 17 H 1S -0.02926 -0.07101 -0.08843 0.10208 0.19928 138 2S -0.03017 0.04831 -0.03607 0.18968 0.32900 139 18 H 1S 0.08393 0.14726 -0.10333 0.09533 -0.10449 140 2S 0.22127 0.20807 -0.16672 -0.15186 -0.24701 141 19 O 1S 0.01586 -0.00317 0.02311 0.00413 0.00570 142 2S 0.08200 -0.05088 0.16102 0.02992 0.03195 143 2PX -0.29758 0.40072 -0.13380 -0.09177 -0.05703 144 2PY 0.01113 -0.20428 -0.03471 -0.00217 0.00031 145 2PZ -0.07452 -0.22282 -0.06896 -0.01147 0.00972 146 3S -0.80781 -0.25201 -0.83262 -0.12481 -0.28169 147 3PX 0.54035 -1.41968 0.30831 0.27712 0.10501 148 3PY -0.26432 0.56983 -0.09550 -0.04476 -0.07859 149 3PZ 0.05218 0.70377 0.10801 0.09013 -0.02535 150 4XX 0.09917 -0.02081 0.20351 -0.15975 -0.04813 151 4YY 0.03541 -0.10551 -0.14812 0.01982 0.02454 152 4ZZ -0.03098 0.08106 0.14087 0.16713 0.06199 153 4XY -0.07211 0.05404 -0.10627 -0.07789 -0.06243 154 4XZ 0.09990 0.01066 0.03846 -0.05980 0.01876 155 4YZ -0.03433 0.00583 0.09220 -0.11413 -0.03439 156 20 O 1S -0.01585 0.00316 0.02313 0.00412 -0.00570 157 2S -0.08186 0.05083 0.16115 0.02991 -0.03193 158 2PX 0.29764 -0.40077 -0.13404 -0.09173 0.05718 159 2PY 0.01113 -0.20437 0.03466 0.00215 0.00034 160 2PZ 0.07449 0.22284 -0.06896 -0.01147 -0.00977 161 3S 0.80741 0.25222 -0.83322 -0.12459 0.28169 162 3PX -0.54051 1.41983 0.30882 0.27709 -0.10562 163 3PY -0.26430 0.57004 0.09577 0.04474 -0.07878 164 3PZ -0.05210 -0.70376 0.10795 0.09012 0.02553 165 4XX -0.09907 0.02077 0.20355 -0.15973 0.04826 166 4YY -0.03546 0.10553 -0.14802 0.01979 -0.02453 167 4ZZ 0.03105 -0.08109 0.14086 0.16712 -0.06211 168 4XY -0.07205 0.05404 0.10632 0.07785 -0.06249 169 4XZ -0.09991 -0.01066 0.03849 -0.05982 -0.01872 170 4YZ -0.03437 0.00587 -0.09226 0.11409 -0.03446 171 21 C 1S 0.00001 0.00000 -0.02261 -0.01888 0.00002 172 2S 0.00008 0.00000 -0.45081 -0.20956 0.00027 173 2PX 0.00005 0.00001 0.11656 0.01172 0.00000 174 2PY -0.06310 0.20285 0.00004 0.00000 -0.01396 175 2PZ -0.00001 0.00002 0.00356 0.00147 0.00000 176 3S -0.00016 0.00005 1.47737 0.84514 -0.00098 177 3PX -0.00008 -0.00001 -0.16317 0.00638 -0.00010 178 3PY -0.55363 1.22022 0.00029 -0.00004 -0.18472 179 3PZ -0.00005 0.00008 -0.36978 -0.17750 0.00007 180 4XX -0.00006 0.00002 -0.23562 0.00784 -0.00001 181 4YY 0.00002 0.00001 0.17134 -0.04018 0.00000 182 4ZZ 0.00003 -0.00003 0.03104 0.03382 0.00001 183 4XY -0.03115 0.13711 0.00003 0.00000 -0.02980 184 4XZ 0.00004 -0.00001 0.13749 -0.10838 0.00004 185 4YZ 0.13792 -0.15990 0.00000 0.00000 0.02516 186 22 H 1S 0.00003 0.00000 -0.15790 -0.12187 0.00010 187 2S -0.00004 -0.00001 -0.42772 -0.09767 0.00010 188 23 H 1S 0.00004 -0.00001 -0.00081 -0.07502 0.00009 189 2S 0.00001 0.00000 -0.13069 -0.10662 0.00012 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53313 1.56389 1 1 C 1S -0.00269 0.00163 0.00073 0.00376 0.00230 2 2S -0.00580 -0.17438 0.16637 -0.13230 -0.11626 3 2PX 0.07805 -0.07060 -0.03915 0.04430 0.05905 4 2PY 0.04394 -0.08796 0.00472 -0.07033 -0.02251 5 2PZ 0.03104 0.13653 -0.06154 0.19849 0.01870 6 3S 0.38441 -0.40579 -0.87266 -0.51835 -0.51540 7 3PX -0.17680 0.07220 -0.38900 0.20587 -0.36327 8 3PY -0.41672 0.51474 -0.28446 0.59052 -0.27621 9 3PZ 0.14993 -0.20442 0.87015 -0.26983 0.38707 10 4XX -0.14192 -0.03458 0.01588 -0.09005 0.08201 11 4YY 0.01133 0.00716 0.00376 -0.06491 0.00012 12 4ZZ 0.14460 0.02641 -0.04314 0.18476 -0.05811 13 4XY 0.04859 0.24112 -0.02019 -0.40935 -0.02196 14 4XZ 0.18510 0.06337 -0.10527 0.04767 0.03180 15 4YZ -0.05615 0.00898 0.02369 -0.26784 -0.01029 16 2 C 1S -0.01079 -0.04230 -0.00030 -0.01460 -0.02192 17 2S -0.09067 -0.48608 0.14059 -0.06219 -0.41647 18 2PX 0.03347 0.06896 -0.13449 0.03964 0.07308 19 2PY -0.08529 0.04515 -0.02386 0.03542 -0.06149 20 2PZ 0.06338 0.06745 -0.02457 0.01702 0.04954 21 3S 0.16385 1.73974 0.22147 0.14507 1.51085 22 3PX 0.13901 0.09183 0.04216 -0.67303 0.29098 23 3PY 0.35107 -0.33614 0.46172 -0.53965 0.83539 24 3PZ -0.42302 -0.09773 0.35580 0.51689 -0.25098 25 4XX 0.04854 -0.13948 -0.10993 -0.02555 0.00825 26 4YY 0.08146 0.01967 0.02670 -0.00022 0.01448 27 4ZZ -0.14009 0.07053 0.06688 0.01350 0.00638 28 4XY -0.13854 -0.18349 0.12806 -0.03942 -0.08374 29 4XZ -0.10012 -0.10618 0.06121 0.05446 0.08721 30 4YZ 0.01121 -0.16330 0.02028 0.03372 -0.07278 31 3 C 1S -0.01080 -0.04231 0.00029 -0.01460 0.02192 32 2S -0.09072 -0.48602 -0.14075 -0.06209 0.41641 33 2PX 0.03343 0.06887 0.13453 0.03967 -0.07308 34 2PY 0.08533 -0.04517 -0.02386 -0.03547 -0.06148 35 2PZ 0.06340 0.06734 0.02458 0.01695 -0.04954 36 3S 0.16419 1.73939 -0.22095 0.14434 -1.51058 37 3PX 0.13918 0.09165 -0.04208 -0.67321 -0.29101 38 3PY -0.35149 0.33662 0.46177 0.54026 0.83517 39 3PZ -0.42312 -0.09734 -0.35584 0.51688 0.25099 40 4XX 0.04849 -0.13960 0.10984 -0.02554 -0.00822 41 4YY 0.08151 0.01965 -0.02666 -0.00024 -0.01449 42 4ZZ -0.14009 0.07064 -0.06684 0.01349 -0.00641 43 4XY 0.13854 0.18332 0.12816 0.03939 -0.08375 44 4XZ -0.10009 -0.10614 -0.06127 0.05444 -0.08721 45 4YZ -0.01121 0.16329 0.02037 -0.03371 -0.07283 46 4 C 1S -0.00269 0.00161 -0.00073 0.00375 -0.00230 47 2S -0.00578 -0.17456 -0.16644 -0.13256 0.11631 48 2PX 0.07807 -0.07070 0.03913 0.04428 -0.05906 49 2PY -0.04393 0.08792 0.00475 0.07030 -0.02253 50 2PZ 0.03103 0.13654 0.06154 0.19853 -0.01870 51 3S 0.38390 -0.40460 0.87261 -0.51674 0.51531 52 3PX -0.17710 0.07252 0.38899 0.20633 0.36327 53 3PY 0.41707 -0.51561 -0.28444 -0.59118 -0.27607 54 3PZ 0.15029 -0.20486 -0.87020 -0.27074 -0.38701 55 4XX -0.14189 -0.03447 -0.01583 -0.09012 -0.08201 56 4YY 0.01131 0.00711 -0.00374 -0.06485 -0.00013 57 4ZZ 0.14458 0.02632 0.04308 0.18477 0.05813 58 4XY -0.04862 -0.24113 -0.02043 0.40933 -0.02197 59 4XZ 0.18508 0.06323 0.10528 0.04766 -0.03180 60 4YZ 0.05616 -0.00899 0.02362 0.26782 -0.01030 61 5 H 1S -0.17118 0.07834 -0.16835 0.07797 -0.04457 62 2S -0.16447 0.23271 -0.28838 0.28723 -0.17336 63 6 H 1S -0.17126 0.07843 0.16837 0.07810 0.04454 64 2S -0.16461 0.23290 0.28841 0.28750 0.17335 65 7 C 1S 0.00938 0.01922 0.00279 0.01315 0.01255 66 2S 0.16062 0.27576 0.12767 0.33370 -0.03116 67 2PX 0.10332 0.06925 0.01683 0.10649 -0.04722 68 2PY 0.01876 0.00384 -0.04228 -0.03986 0.00247 69 2PZ 0.07022 0.06905 0.05210 0.06972 0.04359 70 3S -0.41378 -0.81457 -1.20771 -0.77892 0.89539 71 3PX -0.04843 0.02193 0.33444 -0.07989 -1.05670 72 3PY 0.07485 0.27871 -0.99062 0.31459 -0.25595 73 3PZ -0.12776 -0.24044 -0.70361 -0.15206 0.30031 74 4XX -0.18105 0.01179 0.06930 0.01373 -0.00236 75 4YY 0.04359 0.05876 -0.01656 0.05109 -0.00538 76 4ZZ 0.12284 -0.08191 -0.08161 -0.09645 0.08968 77 4XY -0.25744 -0.01946 -0.04607 -0.00810 -0.00886 78 4XZ -0.09089 0.02206 -0.01314 -0.01931 -0.01462 79 4YZ -0.20778 0.03229 -0.03899 0.04749 -0.03626 80 8 H 1S 0.06376 0.13123 -0.18127 0.10252 -0.01977 81 2S -0.01698 0.03521 -0.29912 0.14008 -0.07213 82 9 C 1S 0.00939 0.01923 -0.00278 0.01315 -0.01255 83 2S 0.16068 0.27598 -0.12769 0.33369 0.03124 84 2PX 0.10330 0.06931 -0.01683 0.10649 0.04722 85 2PY -0.01880 -0.00381 -0.04232 0.03985 0.00249 86 2PZ 0.07023 0.06906 -0.05209 0.06970 -0.04361 87 3S -0.41427 -0.81570 1.20785 -0.77866 -0.89550 88 3PX -0.04827 0.02195 -0.33444 -0.07993 1.05676 89 3PY -0.07469 -0.27795 -0.99055 -0.31463 -0.25594 90 3PZ -0.12788 -0.24078 0.70341 -0.15208 -0.30036 91 4XX -0.18102 0.01178 -0.06922 0.01364 0.00230 92 4YY 0.04352 0.05876 0.01657 0.05110 0.00540 93 4ZZ 0.12288 -0.08190 0.08154 -0.09637 -0.08966 94 4XY 0.25746 0.01946 -0.04599 0.00808 -0.00895 95 4XZ -0.09085 0.02204 0.01315 -0.01933 0.01456 96 4YZ 0.20775 -0.03226 -0.03897 -0.04744 -0.03631 97 10 H 1S 0.06379 0.13116 0.18125 0.10250 0.01971 98 2S -0.01702 0.03506 0.29899 0.14004 0.07220 99 11 H 1S -0.02399 -0.24035 -0.04472 -0.18987 -0.06559 100 2S 0.15828 -0.32295 -0.17370 -0.22281 -0.12605 101 12 H 1S -0.02405 -0.24026 0.04469 -0.18978 0.06559 102 2S 0.15812 -0.32283 0.17364 -0.22262 0.12610 103 13 C 1S 0.00350 0.03313 0.01577 -0.01335 -0.03624 104 2S -0.11491 0.38838 0.20417 -0.17962 -0.45639 105 2PX 0.07357 0.02905 0.01030 -0.04530 -0.07829 106 2PY 0.04555 -0.03213 0.00598 0.05142 -0.04419 107 2PZ -0.07003 0.03217 0.05654 0.09620 -0.00787 108 3S -0.30101 -1.21782 -0.52063 0.88498 2.30601 109 3PX 0.07048 0.05356 -0.12685 -0.23124 0.02753 110 3PY -0.16018 -0.32887 -0.15350 0.14687 -0.25784 111 3PZ 0.04697 -0.26533 -0.23774 0.04795 0.35574 112 4XX -0.05397 0.20160 0.01906 -0.00384 -0.06817 113 4YY 0.00680 0.03585 0.01411 0.05402 0.00585 114 4ZZ 0.05480 -0.19895 -0.00885 -0.05600 0.03929 115 4XY 0.08465 -0.17025 -0.01878 -0.15779 -0.02862 116 4XZ 0.03515 -0.03494 0.02767 0.13538 -0.05159 117 4YZ 0.06337 -0.19536 0.03707 0.05819 0.03337 118 14 H 1S 0.02547 0.12214 0.02468 -0.05451 -0.07919 119 2S 0.06267 0.09189 -0.00508 -0.14051 -0.19864 120 15 H 1S -0.02728 0.16913 0.10076 -0.00137 -0.13359 121 2S 0.02026 0.16217 0.18076 -0.01083 -0.27944 122 16 C 1S 0.00350 0.03314 -0.01576 -0.01336 0.03624 123 2S -0.11492 0.38847 -0.20402 -0.17974 0.45648 124 2PX 0.07356 0.02902 -0.01028 -0.04529 0.07830 125 2PY -0.04553 0.03212 0.00601 -0.05144 -0.04417 126 2PZ -0.07001 0.03214 -0.05656 0.09615 0.00787 127 3S -0.30062 -1.21843 0.52010 0.88497 -2.30630 128 3PX 0.07034 0.05386 0.12690 -0.23093 -0.02741 129 3PY 0.16030 0.32896 -0.15339 -0.14694 -0.25778 130 3PZ 0.04698 -0.26524 0.23764 0.04805 -0.35584 131 4XX -0.05394 0.20152 -0.01896 -0.00390 0.06816 132 4YY 0.00679 0.03588 -0.01412 0.05407 -0.00586 133 4ZZ 0.05479 -0.19889 0.00876 -0.05600 -0.03926 134 4XY -0.08465 0.17027 -0.01871 0.15775 -0.02864 135 4XZ 0.03514 -0.03492 -0.02773 0.13542 0.05158 136 4YZ -0.06338 0.19534 0.03717 -0.05816 0.03336 137 17 H 1S 0.02545 0.12221 -0.02464 -0.05451 0.07921 138 2S 0.06264 0.09200 0.00516 -0.14047 0.19863 139 18 H 1S -0.02728 0.16912 -0.10069 -0.00146 0.13360 140 2S 0.02029 0.16213 -0.18071 -0.01095 0.27946 141 19 O 1S -0.00034 0.00209 -0.02344 0.00646 0.05017 142 2S 0.02720 0.05462 -0.35162 0.11973 0.92083 143 2PX 0.00335 -0.07254 0.02444 -0.02797 0.09151 144 2PY 0.02777 0.06624 -0.11367 0.04315 0.15007 145 2PZ 0.10075 0.06326 -0.09494 0.06283 -0.11094 146 3S -0.09084 -0.14610 1.13466 -0.31130 -2.50836 147 3PX 0.10174 0.45864 -0.01333 0.28607 -0.39483 148 3PY -0.13770 -0.28387 0.45137 -0.26320 -0.50066 149 3PZ -0.37367 -0.27401 0.29511 -0.23722 0.52219 150 4XX 0.16976 -0.02407 -0.02065 -0.02804 0.35093 151 4YY 0.02393 -0.00738 -0.17648 0.02926 0.34550 152 4ZZ -0.18458 0.07019 -0.08355 0.08708 -0.02109 153 4XY 0.06186 -0.05494 -0.10318 -0.04253 -0.03622 154 4XZ 0.04301 -0.02509 0.15576 -0.04485 -0.13250 155 4YZ 0.10339 -0.01744 -0.29792 -0.03494 -0.18446 156 20 O 1S -0.00034 0.00208 0.02344 0.00646 -0.05017 157 2S 0.02718 0.05437 0.35158 0.11979 -0.92091 158 2PX 0.00333 -0.07247 -0.02438 -0.02791 -0.09155 159 2PY -0.02779 -0.06617 -0.11367 -0.04318 0.15009 160 2PZ 0.10079 0.06318 0.09492 0.06281 0.11096 161 3S -0.09074 -0.14529 -1.13443 -0.31139 2.50853 162 3PX 0.10189 0.45843 0.01319 0.28586 0.39492 163 3PY 0.13777 0.28354 0.45127 0.26323 -0.50066 164 3PZ -0.37378 -0.27376 -0.29499 -0.23718 -0.52223 165 4XX 0.16972 -0.02406 0.02061 -0.02795 -0.35095 166 4YY 0.02398 -0.00752 0.17655 0.02924 -0.34548 167 4ZZ -0.18459 0.07012 0.08349 0.08706 0.02102 168 4XY -0.06187 0.05495 -0.10315 0.04246 -0.03627 169 4XZ 0.04299 -0.02501 -0.15577 -0.04489 0.13249 170 4YZ -0.10338 0.01751 -0.29787 0.03479 -0.18453 171 21 C 1S -0.01051 -0.02737 0.00000 -0.02244 0.00000 172 2S -0.19032 -0.35422 0.00003 -0.27263 -0.00002 173 2PX -0.00545 0.03566 -0.00001 0.02000 -0.00001 174 2PY 0.00001 -0.00005 0.11157 -0.00001 -0.10501 175 2PZ -0.03037 -0.03286 0.00001 -0.03928 0.00001 176 3S 0.72284 1.57227 -0.00023 1.25966 0.00003 177 3PX 0.29705 0.24147 -0.00004 0.27730 -0.00002 178 3PY 0.00005 -0.00022 0.38357 -0.00008 -0.20252 179 3PZ 0.30806 0.08596 0.00006 0.16468 -0.00009 180 4XX 0.03058 -0.01194 0.00000 0.00894 0.00001 181 4YY 0.05459 0.04022 -0.00006 0.01871 -0.00003 182 4ZZ -0.08915 -0.02025 0.00006 -0.01476 0.00002 183 4XY 0.00001 -0.00007 0.23542 0.00001 0.06822 184 4XZ 0.06496 -0.01298 0.00000 -0.01879 0.00000 185 4YZ 0.00003 -0.00007 0.45726 0.00009 0.21572 186 22 H 1S 0.02379 -0.11257 0.00002 -0.07451 -0.00002 187 2S 0.02663 -0.10818 0.00003 -0.02869 -0.00003 188 23 H 1S -0.08107 -0.15986 0.00000 -0.15856 0.00001 189 2S -0.17379 -0.25741 0.00001 -0.22679 0.00003 126 127 128 129 130 V V V V V Eigenvalues -- 1.58416 1.62899 1.64404 1.67983 1.73244 1 1 C 1S -0.00058 -0.02160 -0.02047 0.00959 -0.00547 2 2S 0.04596 -0.48670 -0.38921 0.08347 -0.06784 3 2PX -0.03389 -0.00538 0.01781 -0.04111 -0.06332 4 2PY 0.00401 -0.02632 -0.00996 0.02509 0.09796 5 2PZ -0.00595 0.11270 0.08269 -0.04932 0.11182 6 3S -0.10105 2.72282 2.46974 -0.22034 0.02458 7 3PX 0.00455 0.85692 0.57651 0.06383 -0.08468 8 3PY -0.06277 1.27724 0.54019 -0.09873 -0.34395 9 3PZ 0.21838 -1.93331 -1.67361 0.14683 0.17799 10 4XX 0.01869 -0.01244 -0.10252 0.12541 0.09065 11 4YY 0.03278 -0.00943 -0.01716 0.06433 -0.12718 12 4ZZ -0.05557 0.05237 0.12346 -0.19000 0.04829 13 4XY 0.03336 0.07336 0.08488 0.01838 0.08627 14 4XZ -0.10106 0.14823 0.17416 -0.11092 -0.20223 15 4YZ -0.02201 -0.03324 -0.02884 0.09140 0.02986 16 2 C 1S -0.05602 -0.00148 0.03656 0.02155 -0.01406 17 2S -0.71960 0.05990 0.54486 0.14554 -0.12221 18 2PX 0.06383 0.06371 -0.03481 -0.07049 0.00260 19 2PY 0.01489 0.02048 -0.01490 -0.02118 -0.09576 20 2PZ 0.08757 -0.10288 -0.06336 0.00059 -0.03762 21 3S 2.37088 -1.38604 -3.02890 -0.58462 0.45493 22 3PX -0.06885 -0.14263 0.02327 -0.08796 0.07127 23 3PY -0.03121 -1.04054 -0.96469 0.45663 0.74341 24 3PZ -0.79573 -0.09243 0.02273 0.20418 -0.02660 25 4XX 0.09336 0.13611 0.09545 0.02999 0.01169 26 4YY -0.07407 -0.01160 0.06445 -0.09220 0.01314 27 4ZZ -0.07260 -0.14080 -0.16991 0.09677 -0.03437 28 4XY 0.16168 -0.11941 -0.11184 0.02563 -0.08317 29 4XZ 0.06442 -0.16392 -0.22862 0.04363 0.05367 30 4YZ 0.11106 -0.04828 0.01798 -0.06227 0.16047 31 3 C 1S -0.05601 0.00148 -0.03658 0.02156 -0.01406 32 2S -0.71931 -0.05991 -0.54511 0.14575 -0.12226 33 2PX 0.06383 -0.06371 0.03484 -0.07051 0.00256 34 2PY -0.01493 0.02046 -0.01493 0.02119 0.09583 35 2PZ 0.08753 0.10288 0.06338 0.00056 -0.03759 36 3S 2.36896 1.38604 3.02962 -0.58557 0.45460 37 3PX -0.06896 0.14286 -0.02338 -0.08790 0.07119 38 3PY 0.03238 -1.04046 -0.96444 -0.45643 -0.74345 39 3PZ -0.79612 0.09219 -0.02308 0.20406 -0.02647 40 4XX 0.09346 -0.13608 -0.09537 0.03001 0.01168 41 4YY -0.07409 0.01157 -0.06453 -0.09216 0.01320 42 4ZZ -0.07269 0.14078 0.16992 0.09674 -0.03441 43 4XY -0.16162 -0.11950 -0.11193 -0.02556 0.08323 44 4XZ 0.06430 0.16394 0.22870 0.04360 0.05367 45 4YZ -0.11105 -0.04831 0.01795 0.06229 -0.16047 46 4 C 1S -0.00061 0.02160 0.02047 0.00958 -0.00547 47 2S 0.04551 0.48673 0.38917 0.08343 -0.06792 48 2PX -0.03389 0.00538 -0.01783 -0.04111 -0.06330 49 2PY -0.00403 -0.02632 -0.00993 -0.02509 -0.09796 50 2PZ -0.00587 -0.11272 -0.08268 -0.04934 0.11184 51 3S -0.09830 -2.72266 -2.46972 -0.21977 0.02479 52 3PX 0.00514 -0.85706 -0.57644 0.06397 -0.08469 53 3PY 0.06205 1.27705 0.53987 0.09874 0.34375 54 3PZ 0.21680 1.93340 1.67360 0.14642 0.17795 55 4XX 0.01869 0.01242 0.10256 0.12537 0.09063 56 4YY 0.03277 0.00944 0.01718 0.06435 -0.12720 57 4ZZ -0.05554 -0.05239 -0.12352 -0.18998 0.04832 58 4XY -0.03340 0.07336 0.08496 -0.01837 -0.08624 59 4XZ -0.10100 -0.14826 -0.17426 -0.11088 -0.20220 60 4YZ 0.02201 -0.03330 -0.02884 -0.09138 -0.02989 61 5 H 1S -0.06994 0.32721 0.15579 0.06286 -0.20916 62 2S -0.06495 0.66258 0.41822 -0.04248 -0.09360 63 6 H 1S -0.06977 -0.32721 -0.15577 0.06287 -0.20916 64 2S -0.06456 -0.66260 -0.41817 -0.04240 -0.09356 65 7 C 1S 0.04067 0.00844 -0.02733 0.00905 0.01832 66 2S 0.52733 0.22194 -0.21625 -0.04817 0.22440 67 2PX 0.01809 0.09470 -0.05087 -0.00756 0.06142 68 2PY -0.07981 -0.01180 0.09696 -0.05756 0.08124 69 2PZ 0.01399 0.10761 0.02670 -0.00420 0.04734 70 3S -2.00487 -0.73847 0.54010 -0.27030 -0.77356 71 3PX 0.05185 -0.04214 0.48859 -0.07995 0.16840 72 3PY 0.96003 -0.15204 -0.97584 0.43176 0.08423 73 3PZ -0.23819 -0.08451 -0.66866 0.34543 -0.28495 74 4XX -0.07809 0.23520 -0.16372 0.13942 0.05904 75 4YY 0.00158 0.01017 0.00344 -0.02874 -0.03147 76 4ZZ 0.10224 -0.25186 0.09964 -0.07166 0.01782 77 4XY 0.10242 -0.03036 0.07171 -0.24331 -0.13856 78 4XZ 0.07971 0.00450 -0.10573 0.15826 0.14888 79 4YZ 0.10901 0.08454 -0.11822 -0.13204 -0.05637 80 8 H 1S 0.27290 0.11773 -0.34725 0.22661 0.09200 81 2S 0.37670 -0.01286 -0.64697 0.30368 0.03801 82 9 C 1S 0.04066 -0.00844 0.02737 0.00905 0.01834 83 2S 0.52716 -0.22201 0.21660 -0.04809 0.22463 84 2PX 0.01802 -0.09473 0.05088 -0.00757 0.06146 85 2PY 0.07981 -0.01178 0.09698 0.05755 -0.08124 86 2PZ 0.01403 -0.10762 -0.02670 -0.00419 0.04733 87 3S -2.00402 0.73851 -0.54139 -0.27116 -0.77466 88 3PX 0.05193 0.04213 -0.48851 -0.07938 0.16829 89 3PY -0.96000 -0.15208 -0.97646 -0.43121 -0.08366 90 3PZ -0.23863 0.08453 0.66840 0.34488 -0.28504 91 4XX -0.07813 -0.23522 0.16377 0.13936 0.05903 92 4YY 0.00161 -0.01020 -0.00343 -0.02880 -0.03150 93 4ZZ 0.10225 0.25192 -0.09965 -0.07158 0.01785 94 4XY -0.10244 -0.03040 0.07175 0.24324 0.13852 95 4XZ 0.07965 -0.00449 0.10587 0.15828 0.14888 96 4YZ -0.10895 0.08453 -0.11828 0.13206 0.05634 97 10 H 1S 0.27273 -0.11772 0.34743 0.22650 0.09202 98 2S 0.37641 0.01288 0.64720 0.30343 0.03798 99 11 H 1S -0.29126 0.08851 -0.05413 0.24698 0.06012 100 2S -0.27527 0.25817 0.03600 0.25996 0.32702 101 12 H 1S -0.29119 -0.08853 0.05400 0.24695 0.06008 102 2S -0.27510 -0.25820 -0.03616 0.25995 0.32695 103 13 C 1S 0.02932 -0.01379 0.03129 -0.01083 0.01262 104 2S 0.34053 -0.17096 0.39404 -0.13449 0.14398 105 2PX 0.06271 -0.00322 0.01370 -0.00120 -0.05942 106 2PY -0.00888 0.01626 0.02865 -0.06729 0.04612 107 2PZ -0.01441 -0.08036 -0.02476 0.02397 0.07936 108 3S -1.52478 -0.04313 -2.13555 0.56113 -0.49463 109 3PX 0.34009 0.52589 0.51538 -0.03107 0.18369 110 3PY -0.44522 0.04219 0.31611 0.34551 -0.00086 111 3PZ -0.20574 0.32622 -0.07639 0.02774 -0.27851 112 4XX -0.11338 -0.01156 0.02940 -0.00062 -0.07462 113 4YY 0.00916 -0.01785 -0.01854 -0.03729 0.19547 114 4ZZ 0.14077 0.01802 -0.00710 0.02360 -0.11000 115 4XY 0.23735 0.01249 0.01329 -0.14301 -0.13303 116 4XZ -0.04411 0.03698 0.03748 0.11658 0.20806 117 4YZ 0.02302 -0.05953 -0.10128 0.19883 0.05967 118 14 H 1S 0.14522 0.03895 0.18410 -0.00294 0.05807 119 2S 0.06356 0.12583 0.15305 -0.12012 -0.08450 120 15 H 1S 0.06028 -0.18495 0.02864 -0.06299 0.06067 121 2S 0.16029 -0.21076 0.03005 -0.07896 0.02387 122 16 C 1S 0.02933 0.01379 -0.03129 -0.01083 0.01266 123 2S 0.34061 0.17099 -0.39396 -0.13449 0.14448 124 2PX 0.06273 0.00322 -0.01371 -0.00117 -0.05946 125 2PY 0.00888 0.01624 0.02863 0.06729 -0.04615 126 2PZ -0.01445 0.08036 0.02480 0.02397 0.07937 127 3S -1.52567 0.04296 2.13528 0.56086 -0.49638 128 3PX 0.34026 -0.52586 -0.51534 -0.03103 0.18394 129 3PY 0.44498 0.04222 0.31615 -0.34549 0.00060 130 3PZ -0.20576 -0.32622 0.07638 0.02756 -0.27854 131 4XX -0.11332 0.01155 -0.02946 -0.00064 -0.07466 132 4YY 0.00909 0.01786 0.01858 -0.03722 0.19550 133 4ZZ 0.14076 -0.01801 0.00712 0.02355 -0.10998 134 4XY -0.23740 0.01243 0.01324 0.14303 0.13295 135 4XZ -0.04409 -0.03699 -0.03744 0.11665 0.20805 136 4YZ -0.02300 -0.05950 -0.10131 -0.19881 -0.05959 137 17 H 1S 0.14527 -0.03894 -0.18405 -0.00294 0.05823 138 2S 0.06360 -0.12581 -0.15309 -0.12011 -0.08435 139 18 H 1S 0.06025 0.18494 -0.02862 -0.06297 0.06079 140 2S 0.16024 0.21078 -0.03001 -0.07891 0.02392 141 19 O 1S 0.00413 0.00369 -0.00932 0.04055 -0.04800 142 2S 0.02541 0.00655 -0.04997 0.59335 -0.58836 143 2PX -0.15434 0.00055 0.04808 -0.00241 0.00416 144 2PY 0.13990 -0.03827 0.00204 0.14688 -0.00914 145 2PZ 0.16761 0.06127 -0.08883 0.04748 0.02380 146 3S -0.08010 -0.02846 0.35028 -1.93901 2.11697 147 3PX 0.89347 0.17051 -0.36360 0.33566 0.07056 148 3PY -0.64910 -0.01019 0.26593 -0.87782 0.54088 149 3PZ -0.67212 -0.07623 0.31468 -0.34425 -0.17286 150 4XX 0.02992 -0.25989 0.26316 0.16591 -0.14369 151 4YY -0.05161 0.08047 -0.18191 0.18382 -0.29647 152 4ZZ 0.04482 0.18957 -0.14442 0.09035 0.02489 153 4XY -0.03612 -0.10593 0.01062 -0.15155 -0.00930 154 4XZ 0.02911 -0.04040 -0.00409 -0.08159 0.22996 155 4YZ 0.07750 -0.23886 0.04713 -0.04690 0.02471 156 20 O 1S 0.00413 -0.00369 0.00931 0.04053 -0.04801 157 2S 0.02559 -0.00662 0.05002 0.59306 -0.58837 158 2PX -0.15426 -0.00057 -0.04812 -0.00243 0.00416 159 2PY -0.13997 -0.03825 0.00192 -0.14686 0.00915 160 2PZ 0.16756 -0.06127 0.08892 0.04745 0.02380 161 3S -0.08036 0.02864 -0.35031 -1.93800 2.11705 162 3PX 0.89318 -0.17052 0.36409 0.33574 0.07057 163 3PY 0.64922 -0.01025 0.26636 0.87761 -0.54096 164 3PZ -0.67187 0.07625 -0.31508 -0.34416 -0.17291 165 4XX 0.03004 0.25989 -0.26317 0.16591 -0.14368 166 4YY -0.05158 -0.08045 0.18187 0.18367 -0.29649 167 4ZZ 0.04477 -0.18964 0.14450 0.09029 0.02486 168 4XY 0.03609 -0.10595 0.01068 0.15153 0.00925 169 4XZ 0.02904 0.04043 0.00413 -0.08152 0.22997 170 4YZ -0.07754 -0.23887 0.04713 0.04685 -0.02474 171 21 C 1S -0.04643 0.00000 -0.00002 -0.03928 0.02829 172 2S -0.53520 0.00005 -0.00016 -0.51798 0.45822 173 2PX 0.09175 0.00000 0.00003 0.11899 -0.03048 174 2PY -0.00001 -0.04571 0.14166 -0.00004 0.00000 175 2PZ -0.04879 0.00000 -0.00001 -0.08688 0.00222 176 3S 2.74961 -0.00016 0.00082 2.87763 -1.93166 177 3PX 0.45506 -0.00005 0.00014 0.75716 -0.55801 178 3PY -0.00010 -0.22011 0.48690 -0.00010 -0.00004 179 3PZ 0.07281 -0.00004 0.00011 0.25065 0.35566 180 4XX -0.01597 0.00001 -0.00003 -0.07966 -0.06672 181 4YY 0.11189 -0.00002 0.00004 0.20623 -0.07573 182 4ZZ -0.05340 0.00002 0.00000 -0.10378 0.13786 183 4XY -0.00002 -0.02148 0.16953 -0.00003 -0.00004 184 4XZ 0.07369 0.00000 0.00004 -0.02841 0.16613 185 4YZ 0.00004 0.10864 0.09316 0.00001 -0.00003 186 22 H 1S -0.23822 0.00000 -0.00006 -0.08405 0.08227 187 2S -0.20622 0.00000 -0.00004 -0.06600 0.19709 188 23 H 1S -0.25238 0.00001 -0.00009 -0.26941 0.06819 189 2S -0.34881 0.00004 -0.00013 -0.45997 0.09338 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79217 1.85799 1.87088 1 1 C 1S -0.01711 -0.00411 0.00506 -0.01771 0.01322 2 2S -0.11577 -0.13931 0.03847 -0.01748 0.13365 3 2PX -0.01687 0.00717 -0.06274 0.04294 0.03977 4 2PY 0.02508 -0.09387 0.10511 0.10322 0.00098 5 2PZ -0.05633 0.04236 0.09042 -0.05771 -0.08592 6 3S 1.47989 0.04855 -0.30045 1.31343 -0.41055 7 3PX 0.20227 -0.11744 -0.17579 0.30582 0.02979 8 3PY -0.12587 0.01375 -0.40579 0.53376 0.15344 9 3PZ -0.93760 0.13459 0.47316 -0.65211 0.07525 10 4XX 0.06265 -0.10232 0.04177 -0.07352 0.26301 11 4YY 0.01059 0.14247 -0.04185 0.13178 -0.03433 12 4ZZ -0.05555 -0.03613 0.03459 -0.02409 -0.16869 13 4XY -0.04598 0.02457 0.16096 0.02948 -0.04686 14 4XZ -0.01727 -0.00694 -0.18053 0.11427 0.19666 15 4YZ 0.00318 -0.15731 -0.05028 0.03161 0.03464 16 2 C 1S 0.02759 -0.00160 -0.00856 0.00400 0.00632 17 2S 0.50693 -0.31138 -0.28787 -0.12715 0.07768 18 2PX 0.02865 -0.12852 0.01924 0.03714 0.05608 19 2PY 0.13571 -0.10982 -0.10715 -0.05725 0.05499 20 2PZ -0.13707 0.19056 0.03784 0.05339 0.03730 21 3S -0.90775 0.57726 0.84758 -0.51213 -0.12342 22 3PX 0.59688 0.21074 0.13620 -0.30363 -0.29131 23 3PY -0.60234 0.50000 1.03596 -0.60048 0.09763 24 3PZ -0.75399 -0.27246 0.06190 -0.55130 0.11914 25 4XX 0.08683 -0.01746 0.03358 -0.31120 0.15393 26 4YY 0.02222 0.01366 0.03355 0.12848 -0.11016 27 4ZZ -0.06476 0.02212 -0.02838 0.18708 0.02740 28 4XY 0.10260 0.19855 0.01986 -0.11426 -0.17319 29 4XZ 0.03291 -0.10310 0.05331 -0.12175 0.16787 30 4YZ -0.05008 -0.17130 0.10773 -0.39386 -0.14891 31 3 C 1S -0.02759 -0.00161 -0.00857 -0.00400 0.00634 32 2S -0.50688 -0.31141 -0.28812 0.12715 0.07795 33 2PX -0.02871 -0.12854 0.01924 -0.03716 0.05605 34 2PY 0.13562 0.10979 0.10720 -0.05723 -0.05505 35 2PZ 0.13707 0.19057 0.03791 -0.05340 0.03729 36 3S 0.90763 0.57749 0.84816 0.51197 -0.12421 37 3PX -0.59695 0.21085 0.13610 0.30384 -0.29129 38 3PY -0.60173 -0.50007 -1.03620 -0.60036 -0.09770 39 3PZ 0.75384 -0.27260 0.06208 0.55117 0.11942 40 4XX -0.08695 -0.01744 0.03352 0.31114 0.15397 41 4YY -0.02217 0.01360 0.03355 -0.12838 -0.11030 42 4ZZ 0.06480 0.02216 -0.02834 -0.18715 0.02746 43 4XY 0.10252 -0.19854 -0.01985 -0.11427 0.17320 44 4XZ -0.03297 -0.10312 0.05332 0.12172 0.16785 45 4YZ -0.05001 0.17127 -0.10771 -0.39389 0.14877 46 4 C 1S 0.01711 -0.00411 0.00507 0.01770 0.01322 47 2S 0.11571 -0.13930 0.03854 0.01740 0.13360 48 2PX 0.01691 0.00714 -0.06271 -0.04297 0.03974 49 2PY 0.02516 0.09388 -0.10513 0.10321 -0.00100 50 2PZ 0.05631 0.04237 0.09043 0.05775 -0.08587 51 3S -1.47972 0.04841 -0.30115 -1.31311 -0.41065 52 3PX -0.20211 -0.11748 -0.17596 -0.30588 0.02982 53 3PY -0.12627 -0.01367 0.40569 0.53375 -0.15325 54 3PZ 0.93734 0.13468 0.47368 0.65209 0.07527 55 4XX -0.06271 -0.10231 0.04180 0.07340 0.26305 56 4YY -0.01052 0.14243 -0.04189 -0.13175 -0.03436 57 4ZZ 0.05553 -0.03610 0.03459 0.02415 -0.16873 58 4XY -0.04587 -0.02459 -0.16094 0.02951 0.04689 59 4XZ 0.01730 -0.00698 -0.18056 -0.11439 0.19657 60 4YZ 0.00321 0.15733 0.05024 0.03160 -0.03465 61 5 H 1S 0.04280 -0.12967 -0.27897 0.15672 0.20260 62 2S 0.15362 -0.03025 -0.18360 0.22006 0.02947 63 6 H 1S -0.04268 -0.12969 -0.27899 -0.15683 0.20258 64 2S -0.15351 -0.03029 -0.18369 -0.22008 0.02940 65 7 C 1S -0.03854 0.00795 0.00716 0.00382 0.01153 66 2S -0.55596 0.11249 0.08810 -0.02306 0.31146 67 2PX -0.15485 0.00021 -0.10884 -0.03035 -0.05038 68 2PY 0.04911 0.05800 0.01458 0.00055 -0.03025 69 2PZ 0.05748 0.03555 -0.01148 0.02129 0.14155 70 3S 1.88093 -0.21838 0.24299 -0.10255 -0.43637 71 3PX 1.14383 0.09522 -0.03532 0.33229 0.02897 72 3PY 0.39749 -0.13696 -0.37009 0.07274 0.07388 73 3PZ -0.78101 -0.28070 -0.07519 -0.45490 -0.11395 74 4XX -0.01410 -0.04516 -0.14402 -0.00167 -0.14895 75 4YY 0.00743 0.00739 0.06344 0.00627 0.10869 76 4ZZ -0.01676 0.04901 0.06600 0.00311 -0.00803 77 4XY -0.03411 0.02104 0.21688 -0.02320 0.11782 78 4XZ 0.01699 -0.00118 -0.15226 0.01281 0.13624 79 4YZ -0.13588 0.00437 -0.00227 -0.03483 -0.18358 80 8 H 1S -0.25695 -0.02467 -0.12288 -0.04781 0.19737 81 2S -0.50226 -0.15868 -0.11345 -0.14893 -0.00227 82 9 C 1S 0.03854 0.00795 0.00717 -0.00382 0.01153 83 2S 0.55604 0.11244 0.08813 0.02302 0.31141 84 2PX 0.15489 0.00020 -0.10881 0.03035 -0.05037 85 2PY 0.04913 -0.05799 -0.01456 0.00053 0.03018 86 2PZ -0.05752 0.03555 -0.01151 -0.02132 0.14152 87 3S -1.88117 -0.21815 0.24314 0.10265 -0.43608 88 3PX -1.14395 0.09517 -0.03594 -0.33228 0.02874 89 3PY 0.39723 0.13687 0.36990 0.07273 -0.07392 90 3PZ 0.78120 -0.28069 -0.07458 0.45500 -0.11333 91 4XX 0.01417 -0.04516 -0.14399 0.00174 -0.14889 92 4YY -0.00744 0.00739 0.06344 -0.00632 0.10865 93 4ZZ 0.01671 0.04901 0.06599 -0.00308 -0.00801 94 4XY -0.03403 -0.02102 -0.21686 -0.02317 -0.11789 95 4XZ -0.01696 -0.00119 -0.15226 -0.01281 0.13632 96 4YZ -0.13596 -0.00437 0.00222 -0.03486 0.18360 97 10 H 1S 0.25698 -0.02468 -0.12276 0.04778 0.19751 98 2S 0.50238 -0.15868 -0.11318 0.14895 -0.00209 99 11 H 1S 0.07123 0.01546 0.13122 0.16108 0.12836 100 2S 0.11380 0.14251 0.29886 0.17097 0.05975 101 12 H 1S -0.07141 0.01547 0.13121 -0.16112 0.12815 102 2S -0.11412 0.14247 0.29885 -0.17103 0.05968 103 13 C 1S -0.11687 0.00449 0.00948 -0.01410 -0.01523 104 2S -1.49985 0.23618 0.15272 0.09644 -0.08487 105 2PX 0.18788 0.05690 -0.02574 0.01530 0.03133 106 2PY -0.04725 -0.24755 -0.02932 -0.01916 -0.01985 107 2PZ -0.03912 -0.05329 0.02552 0.13114 0.00298 108 3S 4.81160 -0.54621 -0.55264 -0.18669 0.43936 109 3PX -0.56793 0.09779 0.19400 -0.70988 0.01534 110 3PY -0.93654 0.26709 0.12924 0.18637 0.18123 111 3PZ 0.05089 -0.07241 -0.26675 -1.21685 0.09484 112 4XX 0.06488 0.10234 -0.01102 -0.15452 0.13308 113 4YY 0.02954 -0.29920 0.10356 0.04360 -0.12677 114 4ZZ -0.14963 0.17275 -0.09490 0.09051 0.02244 115 4XY -0.12603 -0.23914 -0.20373 0.07298 0.09512 116 4XZ 0.12828 -0.01819 0.20956 0.25919 0.14068 117 4YZ 0.01824 0.27385 0.09727 0.24775 0.00535 118 14 H 1S -0.40393 0.03244 0.01257 -0.32228 -0.07178 119 2S -0.36241 0.01723 -0.01070 -0.39736 -0.00917 120 15 H 1S -0.40032 0.02252 0.03402 0.16977 -0.21893 121 2S -0.15292 0.02427 0.01207 0.34450 -0.01578 122 16 C 1S 0.11687 0.00448 0.00952 0.01410 -0.01519 123 2S 1.49969 0.23609 0.15322 -0.09648 -0.08456 124 2PX -0.18781 0.05687 -0.02581 -0.01530 0.03130 125 2PY -0.04730 0.24758 0.02930 -0.01918 0.01980 126 2PZ 0.03909 -0.05327 0.02555 -0.13114 0.00294 127 3S -4.81125 -0.54583 -0.55413 0.18664 0.43802 128 3PX 0.56784 0.09771 0.19414 0.70979 0.01572 129 3PY -0.93632 -0.26706 -0.12948 0.18646 -0.18130 130 3PZ -0.05081 -0.07245 -0.26689 1.21687 0.09509 131 4XX -0.06485 0.10227 -0.01112 0.15444 0.13313 132 4YY -0.02963 -0.29910 0.10362 -0.04355 -0.12683 133 4ZZ 0.14968 0.17273 -0.09485 -0.09050 0.02246 134 4XY -0.12612 0.23921 0.20364 0.07309 -0.09520 135 4XZ -0.12843 -0.01814 0.20955 -0.25929 0.14053 136 4YZ 0.01823 -0.27391 -0.09724 0.24769 -0.00522 137 17 H 1S 0.40394 0.03241 0.01267 0.32233 -0.07161 138 2S 0.36240 0.01716 -0.01065 0.39736 -0.00893 139 18 H 1S 0.40033 0.02252 0.03417 -0.16968 -0.21889 140 2S 0.15296 0.02427 0.01214 -0.34448 -0.01580 141 19 O 1S -0.01115 -0.02495 0.02559 -0.00807 -0.00433 142 2S -0.20871 -0.36549 0.30787 -0.10247 -0.00568 143 2PX -0.00671 -0.02729 -0.04503 0.00523 -0.02905 144 2PY 0.02176 -0.02700 -0.05007 0.00544 0.03782 145 2PZ 0.01764 -0.01431 -0.04656 0.00651 -0.04524 146 3S 0.73813 1.22291 -1.16975 0.46624 0.14123 147 3PX 0.06996 0.01711 -0.01329 0.09011 0.00344 148 3PY 0.01173 0.38222 -0.16734 0.03763 0.01395 149 3PZ -0.10662 0.05581 0.26235 -0.08071 0.13632 150 4XX -0.02138 -0.07616 0.07609 -0.00467 -0.12410 151 4YY -0.09764 -0.13759 0.23715 -0.04822 -0.00357 152 4ZZ -0.01852 -0.03022 -0.11711 -0.01204 0.13910 153 4XY -0.04186 0.04063 0.16064 0.00212 0.08488 154 4XZ 0.01873 0.11766 -0.15192 0.01495 0.07319 155 4YZ 0.04696 0.02185 0.05541 0.01832 0.08328 156 20 O 1S 0.01116 -0.02495 0.02560 0.00808 -0.00433 157 2S 0.20888 -0.36547 0.30812 0.10259 -0.00550 158 2PX 0.00674 -0.02730 -0.04499 -0.00522 -0.02901 159 2PY 0.02172 0.02700 0.05006 0.00544 -0.03789 160 2PZ -0.01761 -0.01431 -0.04657 -0.00649 -0.04524 161 3S -0.73862 1.22280 -1.17055 -0.46663 0.14073 162 3PX -0.06991 0.01714 -0.01344 -0.09008 0.00323 163 3PY 0.01195 -0.38218 0.16746 0.03776 -0.01386 164 3PZ 0.10648 0.05576 0.26245 0.08066 0.13635 165 4XX 0.02145 -0.07616 0.07611 0.00471 -0.12406 166 4YY 0.09767 -0.13757 0.23728 0.04826 -0.00361 167 4ZZ 0.01855 -0.03023 -0.11710 0.01201 0.13917 168 4XY -0.04180 -0.04065 -0.16063 0.00213 -0.08483 169 4XZ -0.01876 0.11766 -0.15199 -0.01500 0.07311 170 4YZ 0.04700 -0.02186 -0.05533 0.01835 -0.08327 171 21 C 1S 0.00000 0.01563 -0.03391 0.00000 -0.01130 172 2S -0.00003 0.25373 -0.49524 -0.00004 -0.05515 173 2PX 0.00003 -0.02391 -0.06422 0.00002 -0.05198 174 2PY 0.04439 0.00001 0.00002 0.01418 0.00001 175 2PZ -0.00001 0.03626 0.02640 0.00000 -0.00652 176 3S 0.00029 -1.19840 1.45568 0.00024 0.12083 177 3PX 0.00008 -0.39445 0.40042 0.00007 -0.05705 178 3PY 0.05367 0.00002 0.00007 0.01808 -0.00003 179 3PZ 0.00011 -0.03150 -0.66747 0.00000 -0.36338 180 4XX -0.00005 0.01835 0.27109 -0.00003 0.31727 181 4YY 0.00006 -0.10143 -0.13623 0.00005 -0.36024 182 4ZZ -0.00002 0.06960 -0.12652 -0.00002 0.06397 183 4XY -0.02587 0.00000 0.00003 -0.00476 -0.00003 184 4XZ 0.00001 0.03445 -0.14764 -0.00001 0.01341 185 4YZ -0.01357 -0.00002 0.00001 -0.03401 -0.00001 186 22 H 1S 0.00002 0.03152 -0.22492 0.00001 -0.27383 187 2S 0.00001 0.02037 -0.23180 -0.00002 -0.06003 188 23 H 1S -0.00004 0.08493 0.03393 -0.00002 0.02115 189 2S -0.00008 0.15237 0.08419 -0.00003 0.12551 136 137 138 139 140 V V V V V Eigenvalues -- 1.89383 1.89863 1.94416 1.96129 1.96314 1 1 C 1S 0.00166 -0.00993 0.00565 0.00070 -0.00325 2 2S -0.05074 -0.28352 -0.13731 0.03650 -0.01373 3 2PX -0.01320 0.01650 0.02076 -0.00790 -0.03711 4 2PY 0.06278 -0.08971 -0.09769 0.19498 -0.05762 5 2PZ 0.03492 0.03368 -0.00282 0.02766 0.00990 6 3S 0.19892 0.52818 0.04000 -0.06009 0.21589 7 3PX 0.09109 0.09354 -0.01451 0.20081 0.02481 8 3PY -0.13254 0.10899 0.09084 -0.47223 0.01609 9 3PZ -0.14795 -0.28826 0.10583 -0.43180 -0.00147 10 4XX 0.04527 -0.21397 0.06213 0.09630 -0.03108 11 4YY -0.00523 0.18710 0.21744 0.04620 0.08747 12 4ZZ -0.05696 -0.05038 -0.26789 -0.16845 -0.06767 13 4XY -0.04520 -0.09932 -0.00857 -0.04602 0.10071 14 4XZ -0.04294 -0.11142 0.00055 0.01520 -0.01822 15 4YZ 0.05738 0.08713 -0.07449 0.17602 -0.17996 16 2 C 1S 0.00689 0.00069 -0.00368 0.03407 0.00099 17 2S 0.12272 -0.05053 -0.03607 0.51730 0.26578 18 2PX 0.02199 -0.00846 0.01685 -0.02766 0.01682 19 2PY 0.07395 0.02281 0.07918 0.13164 0.09214 20 2PZ 0.01193 -0.03463 0.09703 -0.04053 0.05919 21 3S -0.37310 -0.19444 0.29612 -1.65264 -0.42517 22 3PX -0.07933 0.02853 -0.11716 0.03657 -0.05233 23 3PY -0.10662 -0.38727 0.24231 0.20755 -0.16714 24 3PZ -0.15725 -0.23007 -0.29334 0.07676 -0.09675 25 4XX -0.01874 -0.15284 0.04387 0.08351 -0.01372 26 4YY -0.14070 -0.01453 -0.08319 -0.40751 0.04808 27 4ZZ 0.14444 0.12016 0.10771 0.26811 -0.00745 28 4XY -0.05835 0.00335 -0.18593 -0.09328 -0.06553 29 4XZ 0.02693 -0.17931 0.06296 -0.07098 0.10262 30 4YZ 0.01865 -0.02802 -0.23078 -0.09984 -0.08684 31 3 C 1S -0.00689 0.00067 -0.00365 -0.03408 0.00097 32 2S -0.12275 -0.05077 -0.03559 -0.51741 0.26551 33 2PX -0.02197 -0.00841 0.01679 0.02764 0.01685 34 2PY 0.07392 -0.02279 -0.07927 0.13159 -0.09206 35 2PZ -0.01194 -0.03462 0.09700 0.04062 0.05920 36 3S 0.37315 -0.19362 0.29459 1.65326 -0.42438 37 3PX 0.07926 0.02836 -0.11698 -0.03668 -0.05237 38 3PY -0.10657 0.38720 -0.24222 0.20737 0.16729 39 3PZ 0.15730 -0.23021 -0.29328 -0.07689 -0.09672 40 4XX 0.01877 -0.15285 0.04383 -0.08338 -0.01380 41 4YY 0.14062 -0.01449 -0.08339 0.40742 0.04832 42 4ZZ -0.14438 0.12016 0.10789 -0.26811 -0.00759 43 4XY -0.05833 -0.00329 0.18590 -0.09328 0.06545 44 4XZ -0.02693 -0.17925 0.06283 0.07102 0.10264 45 4YZ 0.01870 0.02804 0.23078 -0.09965 0.08680 46 4 C 1S -0.00166 -0.00993 0.00565 -0.00069 -0.00325 47 2S 0.05072 -0.28352 -0.13729 -0.03650 -0.01375 48 2PX 0.01320 0.01650 0.02074 0.00791 -0.03712 49 2PY 0.06280 0.08972 0.09758 0.19500 0.05771 50 2PZ -0.03493 0.03367 -0.00280 -0.02766 0.00990 51 3S -0.19905 0.52813 0.04015 0.05987 0.21598 52 3PX -0.09104 0.09353 -0.01437 -0.20080 0.02472 53 3PY -0.13268 -0.10907 -0.09053 -0.47237 -0.01639 54 3PZ 0.14792 -0.28819 0.10553 0.43191 -0.00129 55 4XX -0.04524 -0.21401 0.06219 -0.09612 -0.03113 56 4YY 0.00525 0.18714 0.21745 -0.04619 0.08740 57 4ZZ 0.05692 -0.05038 -0.26797 0.16830 -0.06754 58 4XY -0.04518 0.09928 0.00854 -0.04600 -0.10076 59 4XZ 0.04299 -0.11136 0.00049 -0.01514 -0.01827 60 4YZ 0.05732 -0.08709 0.07441 0.17604 0.18007 61 5 H 1S 0.04356 0.07888 0.02852 0.20797 -0.13278 62 2S -0.01304 0.02463 -0.03722 0.00006 0.01457 63 6 H 1S -0.04345 0.07889 0.02861 -0.20789 -0.13289 64 2S 0.01306 0.02464 -0.03724 -0.00009 0.01459 65 7 C 1S 0.00194 0.00904 -0.00040 -0.01890 -0.00037 66 2S 0.06785 -0.02331 0.08902 -0.27964 0.05729 67 2PX 0.02192 -0.09242 0.06304 -0.10904 0.04395 68 2PY 0.21510 0.01383 -0.01759 0.00044 0.14011 69 2PZ 0.00035 0.11517 -0.06966 -0.02114 0.00743 70 3S 0.34054 0.08686 -0.25565 0.78330 0.00352 71 3PX 0.11910 0.01315 0.01115 0.28540 -0.02432 72 3PY 0.57926 -0.03042 -0.00653 -0.25629 -0.18643 73 3PZ 0.38898 0.08167 -0.28937 0.08702 0.06544 74 4XX 0.01526 0.02775 -0.10355 0.00997 0.03503 75 4YY 0.05901 0.03366 0.07661 0.02800 -0.23778 76 4ZZ -0.08209 -0.03765 -0.01129 0.00535 0.24221 77 4XY 0.24180 0.14013 -0.06222 -0.11358 0.13583 78 4XZ 0.11529 0.08100 -0.17377 0.03554 -0.04645 79 4YZ -0.10728 -0.32053 0.29396 -0.03446 -0.11971 80 8 H 1S 0.30645 0.28868 -0.29182 -0.17542 0.05313 81 2S 0.18568 -0.11160 0.03178 -0.08579 -0.04355 82 9 C 1S -0.00194 0.00906 -0.00043 0.01891 -0.00035 83 2S -0.06785 -0.02300 0.08852 0.27987 0.05745 84 2PX -0.02195 -0.09236 0.06290 0.10901 0.04399 85 2PY 0.21516 -0.01389 0.01756 0.00052 -0.14008 86 2PZ -0.00024 0.11520 -0.06971 0.02110 0.00742 87 3S -0.34058 0.08557 -0.25365 -0.78368 0.00295 88 3PX -0.11916 0.01342 0.01107 -0.28536 -0.02448 89 3PY 0.57918 0.03052 0.00626 -0.25634 0.18647 90 3PZ -0.38884 0.08124 -0.28878 -0.08736 0.06538 91 4XX -0.01531 0.02773 -0.10350 -0.01011 0.03503 92 4YY -0.05889 0.03359 0.07672 -0.02785 -0.23782 93 4ZZ 0.08198 -0.03759 -0.01134 -0.00541 0.24225 94 4XY 0.24172 -0.14026 0.06237 -0.11346 -0.13585 95 4XZ -0.11522 0.08099 -0.17367 -0.03558 -0.04647 96 4YZ -0.10714 0.32055 -0.29388 -0.03482 0.11961 97 10 H 1S -0.30626 0.28877 -0.29188 0.17511 0.05316 98 2S -0.18567 -0.11164 0.03181 0.08585 -0.04352 99 11 H 1S -0.13165 -0.03216 0.14795 -0.55424 -0.00211 100 2S 0.04580 -0.15013 0.05678 -0.11563 -0.02101 101 12 H 1S 0.13169 -0.03206 0.14766 0.55430 -0.00180 102 2S -0.04583 -0.15009 0.05670 0.11566 -0.02093 103 13 C 1S 0.00282 0.02388 0.02059 -0.00050 -0.00896 104 2S -0.04896 -0.16054 -0.09716 0.02450 -0.04217 105 2PX 0.04458 0.03746 0.00143 0.02431 0.00022 106 2PY 0.02904 0.10552 0.08804 0.11237 0.03859 107 2PZ -0.01590 0.00919 0.00751 0.02551 0.02970 108 3S -0.04150 -0.15580 -0.25085 -0.14466 0.21402 109 3PX -0.31796 -0.04817 0.27347 -0.24373 0.00496 110 3PY -0.04634 -0.28949 -0.12855 -0.58864 -0.00626 111 3PZ -0.16325 0.12671 0.10537 -0.25036 0.03820 112 4XX -0.01818 -0.18400 -0.13974 -0.01139 0.01535 113 4YY -0.02110 0.29138 0.29816 -0.02034 0.00655 114 4ZZ 0.04929 -0.09703 -0.13187 0.05051 -0.02362 115 4XY 0.13282 0.06359 0.10143 0.23526 0.08966 116 4XZ -0.07603 -0.17955 0.04133 -0.11243 0.11842 117 4YZ -0.00147 0.14284 0.21575 -0.17690 -0.00946 118 14 H 1S -0.06496 0.23218 0.24538 -0.08352 -0.03533 119 2S -0.02732 0.02901 0.01319 0.05769 -0.00048 120 15 H 1S 0.07070 0.14642 -0.02370 0.07543 -0.11037 121 2S 0.11788 0.00952 -0.08313 0.23742 0.00279 122 16 C 1S -0.00282 0.02387 0.02060 0.00051 -0.00896 123 2S 0.04888 -0.16074 -0.09701 -0.02455 -0.04215 124 2PX -0.04456 0.03750 0.00144 -0.02432 0.00021 125 2PY 0.02901 -0.10548 -0.08812 0.11234 -0.03853 126 2PZ 0.01590 0.00918 0.00752 -0.02553 0.02969 127 3S 0.04160 -0.15502 -0.25146 0.14442 0.21394 128 3PX 0.31794 -0.04851 0.27351 0.24398 0.00515 129 3PY -0.04629 0.28951 0.12880 -0.58854 0.00593 130 3PZ 0.16330 0.12668 0.10523 0.25035 0.03835 131 4XX 0.01815 -0.18400 -0.13971 0.01129 0.01537 132 4YY 0.02117 0.29139 0.29815 0.02055 0.00653 133 4ZZ -0.04932 -0.09705 -0.13189 -0.05061 -0.02364 134 4XY 0.13278 -0.06363 -0.10164 0.23522 -0.08955 135 4XZ 0.07605 -0.17954 0.04133 0.11250 0.11847 136 4YZ -0.00147 -0.14290 -0.21557 -0.17694 0.00938 137 17 H 1S 0.06499 0.23210 0.24538 0.08363 -0.03526 138 2S 0.02733 0.02892 0.01326 -0.05767 -0.00050 139 18 H 1S -0.07072 0.14643 -0.02367 -0.07543 -0.11041 140 2S -0.11788 0.00952 -0.08301 -0.23746 0.00266 141 19 O 1S -0.01318 0.00777 -0.01629 0.01392 0.01129 142 2S 0.01160 0.00662 -0.19186 -0.01393 -0.00653 143 2PX 0.03047 -0.01865 -0.01155 0.07720 -0.05622 144 2PY 0.18861 -0.00392 -0.01985 -0.12010 -0.02883 145 2PZ 0.06692 0.03442 -0.05037 -0.06756 0.19154 146 3S 0.17796 -0.12079 0.70922 -0.23248 -0.20594 147 3PX -0.12967 -0.18159 0.17138 -0.19962 -0.04785 148 3PY -0.24999 0.00804 0.20198 0.15541 -0.02117 149 3PZ -0.13379 0.05675 0.06248 0.13207 -0.42186 150 4XX 0.14415 -0.04583 -0.00562 -0.04865 0.08443 151 4YY -0.43050 0.00344 -0.05035 0.20204 -0.01647 152 4ZZ 0.21878 0.07872 -0.07602 -0.09321 -0.04047 153 4XY -0.32681 0.04788 0.00948 0.02970 -0.05386 154 4XZ -0.18696 0.00872 0.01111 0.04243 0.07505 155 4YZ 0.00782 -0.00900 0.06364 0.00114 -0.37979 156 20 O 1S 0.01318 0.00775 -0.01627 -0.01394 0.01129 157 2S -0.01160 0.00643 -0.19167 0.01400 -0.00651 158 2PX -0.03048 -0.01868 -0.01145 -0.07717 -0.05624 159 2PY 0.18860 0.00386 0.01992 -0.12015 0.02880 160 2PZ -0.06692 0.03446 -0.05044 0.06739 0.19155 161 3S -0.17794 -0.11996 0.70832 0.23270 -0.20592 162 3PX 0.12958 -0.18137 0.17100 0.19981 -0.04774 163 3PY -0.25000 -0.00807 -0.20194 0.15540 0.02124 164 3PZ 0.13390 0.05658 0.06265 -0.13178 -0.42187 165 4XX -0.14423 -0.04583 -0.00557 0.04860 0.08443 166 4YY 0.43049 0.00320 -0.05014 -0.20201 -0.01657 167 4ZZ -0.21868 0.07882 -0.07611 0.09320 -0.04037 168 4XY -0.32688 -0.04780 -0.00946 0.02961 0.05382 169 4XZ 0.18692 0.00869 0.01111 -0.04241 0.07506 170 4YZ 0.00782 0.00898 -0.06363 0.00085 0.37979 171 21 C 1S 0.00000 -0.00267 0.01001 0.00000 -0.01280 172 2S 0.00003 0.03855 0.06307 -0.00001 -0.03925 173 2PX -0.00002 -0.02464 -0.01166 0.00000 0.06460 174 2PY 0.09363 -0.00001 -0.00003 0.08852 0.00001 175 2PZ -0.00001 0.01389 0.01097 -0.00002 0.09069 176 3S -0.00013 -0.16682 -0.44790 0.00008 0.36495 177 3PX -0.00006 0.06082 -0.28221 -0.00016 0.37971 178 3PY 0.20594 -0.00002 0.00002 -0.06795 -0.00001 179 3PZ -0.00010 -0.11094 -0.10851 -0.00032 0.89920 180 4XX 0.00010 0.25386 -0.15200 0.00002 -0.17951 181 4YY -0.00008 -0.26748 0.14211 0.00000 -0.08473 182 4ZZ -0.00002 0.01538 -0.00100 -0.00003 0.29423 183 4XY 0.06658 -0.00002 0.00008 -0.18832 0.00000 184 4XZ 0.00002 -0.10383 0.10405 0.00014 -0.29807 185 4YZ -0.03551 -0.00002 0.00002 0.06412 -0.00004 186 22 H 1S -0.00007 -0.06179 0.01107 -0.00018 0.37896 187 2S -0.00001 0.03683 -0.07685 -0.00011 0.20252 188 23 H 1S 0.00006 -0.00855 0.10197 0.00013 -0.54677 189 2S 0.00004 0.08911 0.07106 0.00007 -0.25224 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01318 2.01546 2.02323 2.05928 1 1 C 1S -0.00521 -0.00914 -0.01020 0.01047 0.00452 2 2S -0.16805 -0.05587 -0.45317 0.05766 0.13648 3 2PX -0.02965 0.00723 -0.03143 0.05747 0.02362 4 2PY 0.01966 -0.04968 -0.08749 0.13761 0.01506 5 2PZ 0.06789 0.00319 0.12947 -0.01382 -0.02528 6 3S 0.57495 0.51193 1.61051 -0.50036 0.02081 7 3PX 0.16717 -0.06245 0.23818 -0.05989 -0.04216 8 3PY 0.11735 -0.02337 0.72150 -0.12835 -0.02157 9 3PZ -0.43404 -0.10627 -0.72378 0.11183 0.06474 10 4XX 0.01750 -0.04531 -0.01129 0.14845 0.13747 11 4YY -0.03049 0.03432 -0.09965 -0.15863 -0.07029 12 4ZZ -0.00100 0.00268 0.12517 0.04445 -0.03680 13 4XY -0.07739 0.07162 -0.07104 -0.17761 0.00421 14 4XZ -0.00843 -0.01116 -0.02996 0.10596 -0.00944 15 4YZ 0.00847 -0.22123 -0.09716 0.31546 -0.15623 16 2 C 1S 0.00059 0.01473 -0.00633 0.00008 0.00460 17 2S 0.18421 0.45920 0.19315 -0.51431 0.22285 18 2PX 0.04826 -0.06382 0.13142 0.00099 -0.08246 19 2PY 0.06255 0.08373 0.04438 -0.17149 0.04158 20 2PZ -0.07033 0.05248 -0.12470 -0.05496 0.09132 21 3S -0.44550 -1.02066 -0.65511 0.77431 -0.39487 22 3PX -0.18203 0.21352 -0.51773 0.00096 0.05757 23 3PY -0.10507 -0.38965 -0.61756 0.63629 -0.20540 24 3PZ -0.04639 0.00651 0.13095 0.17948 -0.02586 25 4XX -0.04961 0.01179 -0.16386 0.04161 -0.02365 26 4YY -0.07478 0.08644 0.13776 -0.07809 0.10059 27 4ZZ 0.09550 -0.10938 0.00851 0.04591 -0.08268 28 4XY -0.17713 0.05904 -0.26649 -0.04071 -0.03972 29 4XZ 0.08100 -0.05902 0.16263 -0.13528 -0.05228 30 4YZ 0.01989 -0.03173 0.12959 0.06058 -0.09193 31 3 C 1S -0.00060 0.01473 0.00635 0.00008 0.00458 32 2S -0.18433 0.45935 -0.19331 -0.51394 0.22254 33 2PX -0.04826 -0.06363 -0.13153 0.00114 -0.08235 34 2PY 0.06255 -0.08382 0.04453 0.17143 -0.04166 35 2PZ 0.07034 0.05237 0.12470 -0.05514 0.09134 36 3S 0.44573 -1.02125 0.65467 0.77303 -0.39364 37 3PX 0.18199 0.21288 0.51817 0.00034 0.05723 38 3PY -0.10503 0.39010 -0.61780 -0.63534 0.20507 39 3PZ 0.04636 0.00661 -0.13083 0.17971 -0.02609 40 4XX 0.04966 0.01177 0.16396 0.04132 -0.02348 41 4YY 0.07472 0.08644 -0.13781 -0.07784 0.10046 42 4ZZ -0.09548 -0.10933 -0.00856 0.04592 -0.08265 43 4XY -0.17715 -0.05873 -0.26645 0.04110 0.03987 44 4XZ -0.08101 -0.05881 -0.16297 -0.13508 -0.05207 45 4YZ 0.01986 0.03177 0.12951 -0.06083 0.09217 46 4 C 1S 0.00521 -0.00915 0.01020 0.01046 0.00452 47 2S 0.16809 -0.05618 0.45322 0.05699 0.13666 48 2PX 0.02964 0.00721 0.03153 0.05744 0.02365 49 2PY 0.01965 0.04970 -0.08762 -0.13747 -0.01509 50 2PZ -0.06789 0.00325 -0.12951 -0.01363 -0.02538 51 3S -0.57505 0.51322 -1.61042 -0.49797 0.02019 52 3PX -0.16715 -0.06221 -0.23840 -0.05956 -0.04219 53 3PY 0.11728 0.02277 0.72168 0.12730 0.02158 54 3PZ 0.43406 -0.10698 0.72381 0.11078 0.06495 55 4XX -0.01747 -0.04530 0.01144 0.14838 0.13754 56 4YY 0.03045 0.03423 0.09945 -0.15869 -0.07025 57 4ZZ 0.00101 0.00277 -0.12509 0.04461 -0.03687 58 4XY -0.07738 -0.07154 -0.07086 0.17774 -0.00412 59 4XZ 0.00842 -0.01110 0.03005 0.10594 -0.00927 60 4YZ 0.00844 0.22131 -0.09734 -0.31533 0.15626 61 5 H 1S 0.04984 -0.17242 -0.03561 0.27107 -0.08789 62 2S 0.11068 -0.01396 0.22743 -0.09447 0.00320 63 6 H 1S -0.04980 -0.17234 0.03577 0.27100 -0.08777 64 2S -0.11067 -0.01376 -0.22757 -0.09414 0.00318 65 7 C 1S 0.00014 -0.00262 -0.00344 0.00581 0.00036 66 2S -0.11746 0.10890 0.20834 0.31600 0.13527 67 2PX 0.05791 -0.21833 -0.00467 -0.01612 0.01604 68 2PY -0.07313 -0.00691 0.01032 0.11360 0.21796 69 2PZ -0.01377 0.05410 0.08240 0.00511 -0.01441 70 3S -0.27058 0.48020 -0.85950 -0.16250 0.05386 71 3PX 0.32173 0.42457 0.55335 0.05352 -0.10799 72 3PY -0.12660 -0.39984 -0.39983 -0.35881 -0.22990 73 3PZ -0.56362 -0.14113 -0.93320 -0.26808 0.14291 74 4XX 0.09356 -0.12241 -0.06522 -0.10450 0.35839 75 4YY -0.08761 0.03060 0.03711 -0.12140 -0.43304 76 4ZZ -0.06318 0.13780 -0.03925 0.21606 0.13668 77 4XY -0.06773 -0.09581 -0.02845 -0.01441 0.02726 78 4XZ -0.14713 0.36614 -0.15805 -0.07645 -0.04071 79 4YZ 0.03968 0.18798 -0.08392 0.15036 -0.06894 80 8 H 1S -0.15487 -0.25936 -0.15235 -0.24639 0.08958 81 2S -0.16014 -0.21189 -0.30054 -0.08136 -0.01824 82 9 C 1S -0.00013 -0.00263 0.00344 0.00579 0.00039 83 2S 0.11746 0.10933 -0.20781 0.31605 0.13598 84 2PX -0.05787 -0.21836 0.00440 -0.01619 0.01612 85 2PY -0.07310 0.00687 0.01010 -0.11365 -0.21796 86 2PZ 0.01377 0.05425 -0.08235 0.00519 -0.01434 87 3S 0.27031 0.47858 0.85999 -0.16257 0.05095 88 3PX -0.32183 0.42540 -0.55287 0.05418 -0.10769 89 3PY -0.12687 0.40065 -0.39887 0.35917 0.23083 90 3PZ 0.56368 -0.14264 0.93276 -0.26907 0.14169 91 4XX -0.09353 -0.12259 0.06507 -0.10457 0.35822 92 4YY 0.08765 0.03073 -0.03739 -0.12128 -0.43302 93 4ZZ 0.06310 0.13774 0.03975 0.21594 0.13673 94 4XY -0.06778 0.09577 -0.02834 0.01451 -0.02739 95 4XZ 0.14714 0.36593 0.15833 -0.07667 -0.04090 96 4YZ 0.03983 -0.18790 -0.08428 -0.15026 0.06882 97 10 H 1S 0.15505 -0.25964 0.15175 -0.24663 0.08947 98 2S 0.16021 -0.21237 0.30016 -0.08176 -0.01850 99 11 H 1S -0.10075 -0.03039 0.15748 0.11882 -0.04979 100 2S 0.03327 -0.01670 0.14293 0.11887 -0.03540 101 12 H 1S 0.10072 -0.03038 -0.15734 0.11905 -0.04986 102 2S -0.03330 -0.01656 -0.14282 0.11907 -0.03530 103 13 C 1S -0.00110 0.00138 0.01905 0.01317 -0.00751 104 2S -0.28250 -0.11351 -0.29344 -0.03642 -0.18236 105 2PX 0.10856 -0.05602 0.18736 0.06077 0.01914 106 2PY 0.01491 0.06371 -0.02668 -0.03839 0.05956 107 2PZ -0.04212 -0.01758 -0.10364 -0.02963 -0.00700 108 3S 0.41163 0.30584 -0.33029 -0.27514 0.28680 109 3PX -0.47181 -0.10085 -0.56368 0.00305 -0.15037 110 3PY -0.23159 -0.07737 0.01828 0.06359 -0.08661 111 3PZ -0.19392 0.08581 -0.35623 -0.03622 0.13938 112 4XX 0.00107 -0.11609 -0.02643 0.07229 0.02105 113 4YY -0.04601 0.12619 -0.08925 0.02630 0.04522 114 4ZZ 0.07369 -0.01287 0.14660 -0.06947 -0.07487 115 4XY 0.10748 -0.04977 0.12022 -0.09334 -0.00902 116 4XZ -0.13505 -0.10784 -0.22212 -0.12200 -0.09120 117 4YZ 0.04299 -0.10059 0.22048 0.13381 0.02458 118 14 H 1S -0.07770 -0.02739 -0.01511 0.12868 0.04169 119 2S -0.10553 -0.02547 -0.16146 -0.00524 0.01925 120 15 H 1S 0.07550 0.12364 0.18232 0.04281 0.00660 121 2S 0.14409 -0.06795 0.17560 0.03227 0.00144 122 16 C 1S 0.00109 0.00139 -0.01904 0.01320 -0.00752 123 2S 0.28252 -0.11386 0.29321 -0.03678 -0.18258 124 2PX -0.10853 -0.05584 -0.18732 0.06104 0.01916 125 2PY 0.01491 -0.06370 -0.02674 0.03843 -0.05953 126 2PZ 0.04212 -0.01766 0.10357 -0.02977 -0.00699 127 3S -0.41167 0.30600 0.33034 -0.27590 0.28782 128 3PX 0.47180 -0.10156 0.56345 0.00232 -0.15078 129 3PY -0.23155 0.07760 0.01837 -0.06363 0.08679 130 3PZ 0.19389 0.08539 0.35634 -0.03681 0.13938 131 4XX -0.00104 -0.11613 0.02640 0.07222 0.02106 132 4YY 0.04596 0.12613 0.08940 0.02620 0.04527 133 4ZZ -0.07366 -0.01276 -0.14669 -0.06926 -0.07492 134 4XY 0.10746 0.04966 0.12041 0.09316 0.00913 135 4XZ 0.13506 -0.10807 0.22173 -0.12227 -0.09130 136 4YZ 0.04303 0.10043 0.22043 -0.13415 -0.02458 137 17 H 1S 0.07768 -0.02746 0.01527 0.12868 0.04163 138 2S 0.10554 -0.02564 0.16145 -0.00548 0.01915 139 18 H 1S -0.07553 0.12383 -0.18210 0.04307 0.00665 140 2S -0.14405 -0.06774 -0.17560 0.03255 0.00144 141 19 O 1S -0.02358 -0.00459 -0.00009 -0.00236 0.02093 142 2S 0.04063 0.49024 -0.33140 0.23017 0.15474 143 2PX -0.22158 0.13701 0.07825 -0.06074 -0.18401 144 2PY 0.16820 0.09245 -0.17424 0.04766 0.01822 145 2PZ 0.10049 -0.13857 0.00936 0.03943 0.00367 146 3S 0.44260 -0.92240 0.90007 -0.42032 -0.64893 147 3PX 0.39431 -0.09974 0.04975 0.16843 0.32921 148 3PY -0.06748 -0.19208 0.29975 -0.08309 -0.22371 149 3PZ -0.17563 0.18697 -0.09269 -0.13863 0.14594 150 4XX -0.02042 0.00890 -0.06578 0.02145 -0.03525 151 4YY -0.08984 0.17725 0.00854 0.08610 0.05416 152 4ZZ 0.07288 -0.00075 -0.09462 -0.03878 0.08671 153 4XY 0.25570 0.04648 -0.05286 0.07999 0.16887 154 4XZ 0.08359 0.17477 -0.03978 0.09892 -0.10858 155 4YZ -0.06865 -0.01632 0.04324 -0.16715 0.14117 156 20 O 1S 0.02358 -0.00459 0.00009 -0.00235 0.02092 157 2S -0.04083 0.48964 0.33234 0.22980 0.15426 158 2PX 0.22159 0.13712 -0.07826 -0.06057 -0.18404 159 2PY 0.16824 -0.09216 -0.17442 -0.04737 -0.01809 160 2PZ -0.10045 -0.13863 -0.00946 0.03941 0.00364 161 3S -0.44219 -0.92085 -0.90204 -0.41953 -0.64748 162 3PX -0.39435 -0.09958 -0.04954 0.16829 0.32956 163 3PY -0.06758 0.19156 0.30019 0.08270 0.22333 164 3PZ 0.17557 0.18696 0.09276 -0.13863 0.14595 165 4XX 0.02041 0.00880 0.06582 0.02138 -0.03532 166 4YY 0.08981 0.17725 -0.00822 0.08617 0.05410 167 4ZZ -0.07289 -0.00091 0.09460 -0.03893 0.08663 168 4XY 0.25577 -0.04641 -0.05307 -0.07991 -0.16886 169 4XZ -0.08359 0.17478 0.04007 0.09881 -0.10857 170 4YZ -0.06865 0.01619 0.04348 0.16710 -0.14132 171 21 C 1S 0.00001 -0.03840 -0.00005 -0.03341 -0.02132 172 2S 0.00001 -0.27259 -0.00026 -0.17257 0.06538 173 2PX -0.00003 0.05843 0.00010 0.05636 0.11810 174 2PY -0.28699 -0.00016 0.18107 -0.00015 -0.00007 175 2PZ -0.00002 0.04164 0.00003 0.00964 -0.13651 176 3S -0.00026 1.26417 0.00163 1.06744 0.80258 177 3PX 0.00003 0.21512 0.00021 0.16389 -0.28763 178 3PY 0.17169 0.00011 -0.08602 0.00006 0.00005 179 3PZ 0.00006 -0.43201 -0.00010 0.27366 -0.56977 180 4XX 0.00003 0.11776 -0.00003 -0.10923 0.06176 181 4YY 0.00007 -0.22013 -0.00028 -0.20072 0.03692 182 4ZZ -0.00009 0.10137 0.00035 0.36457 -0.07719 183 4XY 0.59537 0.00026 -0.32217 0.00029 0.00004 184 4XZ -0.00001 -0.01932 0.00007 0.07385 0.43839 185 4YZ -0.23777 -0.00020 0.14657 -0.00016 -0.00015 186 22 H 1S 0.00007 -0.22434 -0.00027 -0.12372 -0.51857 187 2S 0.00005 -0.19379 -0.00013 0.00269 -0.20148 188 23 H 1S 0.00007 -0.14014 -0.00039 -0.42757 0.21734 189 2S 0.00000 0.04217 -0.00008 -0.14275 0.01802 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09879 2.11356 2.18120 2.18369 1 1 C 1S 0.02663 0.00193 0.00623 0.01262 -0.00521 2 2S 0.33980 0.27189 0.33475 0.21485 -0.22678 3 2PX 0.00513 0.02688 0.01679 0.00057 0.01295 4 2PY 0.08342 0.04636 0.14019 0.00344 -0.03805 5 2PZ -0.04531 -0.14355 -0.03909 -0.06380 0.03998 6 3S -0.87043 -0.87553 -0.15101 -0.61085 -0.04291 7 3PX -0.17071 -0.03714 0.03074 -0.03769 0.03183 8 3PY -0.02480 -0.07565 -0.18895 -0.36664 0.16266 9 3PZ 0.54241 0.35412 0.12230 0.18118 -0.16573 10 4XX 0.23705 0.08390 0.23586 0.01534 -0.00670 11 4YY -0.02864 0.10291 -0.29335 0.02154 0.03589 12 4ZZ -0.17630 -0.13756 0.10154 -0.02591 -0.01714 13 4XY -0.00484 -0.06091 -0.03386 -0.08870 -0.07683 14 4XZ 0.20512 0.23139 -0.11732 0.01904 0.08777 15 4YZ -0.11657 -0.04096 -0.09904 -0.01456 0.15294 16 2 C 1S -0.01124 -0.02602 0.00400 0.00986 -0.00955 17 2S -0.18384 -0.37178 -0.02303 0.02717 -0.20605 18 2PX -0.08790 0.08545 -0.05789 -0.05901 0.05216 19 2PY 0.02342 0.05577 -0.03383 -0.01824 -0.04110 20 2PZ 0.17747 0.06319 0.09840 0.07627 -0.08077 21 3S 0.92349 1.45665 -0.02958 -0.20847 0.36695 22 3PX 0.21507 -0.33217 -0.21375 0.09909 -0.12242 23 3PY 0.52889 0.37046 -0.22147 -0.00051 0.18658 24 3PZ 0.11603 -0.31021 -0.10727 -0.15540 0.08769 25 4XX 0.35926 0.22492 -0.07082 0.01232 -0.09759 26 4YY -0.18781 -0.14099 0.13504 -0.02321 0.01658 27 4ZZ -0.09857 -0.00959 -0.08618 0.01792 0.09500 28 4XY 0.17902 -0.11075 -0.08077 0.05753 -0.13022 29 4XZ -0.04863 0.24318 -0.06868 0.04765 0.00468 30 4YZ 0.06543 -0.28375 -0.07449 -0.05167 -0.06155 31 3 C 1S -0.01119 0.02608 0.00401 -0.00981 -0.00960 32 2S -0.18313 0.37273 -0.02294 -0.02634 -0.20616 33 2PX -0.08807 -0.08540 -0.05792 0.05877 0.05242 34 2PY -0.02337 0.05575 0.03384 -0.01839 0.04102 35 2PZ 0.17738 -0.06346 0.09839 -0.07587 -0.08112 36 3S 0.92077 -1.46008 -0.02989 0.20698 0.36778 37 3PX 0.21565 0.33222 -0.21362 -0.09859 -0.12294 38 3PY -0.52812 0.37186 0.22151 0.00026 -0.18643 39 3PZ 0.11642 0.31019 -0.10718 0.15509 0.08832 40 4XX 0.35893 -0.22550 -0.07093 -0.01185 -0.09768 41 4YY -0.18762 0.14140 0.13511 0.02313 0.01673 42 4ZZ -0.09856 0.00962 -0.08617 -0.01835 0.09491 43 4XY -0.17911 -0.11058 0.08068 0.05692 0.13051 44 4XZ -0.04900 -0.24314 -0.06877 -0.04765 0.00448 45 4YZ -0.06589 -0.28364 0.07440 -0.05196 0.06135 46 4 C 1S 0.02663 -0.00199 0.00623 -0.01259 -0.00527 47 2S 0.33941 -0.27253 0.33470 -0.21373 -0.22779 48 2PX 0.00509 -0.02688 0.01680 -0.00063 0.01294 49 2PY -0.08333 0.04657 -0.14016 0.00322 0.03806 50 2PZ -0.04511 0.14360 -0.03906 0.06361 0.04026 51 3S -0.86900 0.87767 -0.15094 0.61086 -0.03975 52 3PX -0.17059 0.03738 0.03069 0.03756 0.03213 53 3PY 0.02470 -0.07564 0.18900 -0.36586 -0.16446 54 3PZ 0.54182 -0.35527 0.12229 -0.18038 -0.16671 55 4XX 0.23695 -0.08442 0.23581 -0.01525 -0.00677 56 4YY -0.02882 -0.10279 -0.29340 -0.02180 0.03585 57 4ZZ -0.17609 0.13788 0.10162 0.02604 -0.01707 58 4XY 0.00480 -0.06097 0.03394 -0.08906 0.07638 59 4XZ 0.20470 -0.23176 -0.11742 -0.01941 0.08771 60 4YZ 0.11656 -0.04103 0.09898 -0.01386 -0.15299 61 5 H 1S 0.05706 0.15333 -0.10686 0.02089 0.17814 62 2S -0.12345 -0.05398 -0.00379 -0.06345 0.03078 63 6 H 1S 0.05681 -0.15360 -0.10693 -0.02171 0.17806 64 2S -0.12337 0.05422 -0.00379 0.06329 0.03112 65 7 C 1S 0.00579 0.02893 0.00779 -0.02879 0.02938 66 2S 0.00973 0.76559 -0.02297 -0.46253 0.63956 67 2PX 0.09161 0.11828 -0.03409 0.15849 -0.04687 68 2PY -0.00976 -0.02276 -0.03316 0.03069 0.21278 69 2PZ -0.02807 0.09468 -0.00270 -0.19493 0.08559 70 3S -0.25183 -2.89428 -0.16520 1.89755 -0.66370 71 3PX -0.25275 0.02007 0.13986 -0.99667 0.25469 72 3PY 0.14569 -0.70129 0.10205 1.06212 -0.44462 73 3PZ 0.13695 -1.03943 -0.05202 1.16782 -0.54210 74 4XX 0.00939 -0.16338 0.00833 0.06182 0.16247 75 4YY 0.01775 -0.00222 0.04621 -0.00279 -0.24322 76 4ZZ -0.03181 0.03704 -0.02884 -0.09739 0.08441 77 4XY 0.06310 0.14634 0.05360 -0.18464 0.08368 78 4XZ -0.01782 -0.17484 0.13931 -0.42023 0.14781 79 4YZ -0.10722 0.08400 0.01975 -0.15748 0.10853 80 8 H 1S 0.16211 -0.01997 0.03470 0.15641 -0.06264 81 2S 0.11895 -0.14105 0.01699 0.49130 -0.22295 82 9 C 1S 0.00574 -0.02896 0.00777 0.02866 0.02951 83 2S 0.00844 -0.76569 -0.02335 0.45969 0.64167 84 2PX 0.09146 -0.11852 -0.03411 -0.15827 -0.04759 85 2PY 0.00975 -0.02297 0.03315 0.03162 -0.21263 86 2PZ -0.02824 -0.09460 -0.00276 0.19454 0.08644 87 3S -0.24691 2.89571 -0.16381 -1.89466 -0.67245 88 3PX -0.25297 -0.01957 0.13973 0.99560 0.25916 89 3PY -0.14699 -0.70062 -0.10247 1.06025 0.44952 90 3PZ 0.13884 1.03945 -0.05157 -1.16530 -0.54748 91 4XX 0.00967 0.16377 0.00840 -0.06260 0.16220 92 4YY 0.01769 0.00174 0.04621 0.00392 -0.24318 93 4ZZ -0.03185 -0.03686 -0.02889 0.09701 0.08482 94 4XY -0.06288 0.14651 -0.05351 -0.18432 -0.08450 95 4XZ -0.01762 0.17507 0.13927 0.41954 0.14970 96 4YZ 0.10736 0.08401 -0.01968 -0.15705 -0.10927 97 10 H 1S 0.16217 0.01980 0.03471 -0.15618 -0.06337 98 2S 0.11926 0.14063 0.01708 -0.49025 -0.22520 99 11 H 1S 0.11451 -0.05369 -0.14768 -0.02690 0.01509 100 2S 0.15987 0.08814 -0.08744 -0.03789 0.01518 101 12 H 1S 0.11459 0.05356 -0.14764 0.02683 0.01526 102 2S 0.15975 -0.08838 -0.08750 0.03781 0.01541 103 13 C 1S 0.02148 -0.01307 -0.00923 0.01408 0.00383 104 2S -0.34270 -0.04283 -0.06420 0.29317 0.12678 105 2PX 0.08343 -0.04472 -0.00268 -0.05938 -0.01217 106 2PY 0.08853 -0.04311 0.01189 -0.01015 -0.03253 107 2PZ -0.11460 0.02519 0.03433 0.01128 0.00201 108 3S -0.23037 0.72861 0.22050 -0.72333 -0.16435 109 3PX -0.28115 -0.20104 0.15603 0.30213 0.01989 110 3PY -0.19532 -0.09832 -0.03555 0.25779 0.09073 111 3PZ -0.14598 0.12924 0.42369 -0.00439 -0.19048 112 4XX -0.08165 0.03363 0.28314 -0.01302 -0.23834 113 4YY 0.25278 0.07648 -0.02923 0.03501 -0.02201 114 4ZZ -0.09758 -0.12685 -0.28107 -0.05471 0.25408 115 4XY -0.27479 -0.19844 0.16386 -0.08688 -0.06626 116 4XZ -0.16657 -0.11195 -0.19494 0.05839 0.09817 117 4YZ -0.15370 -0.08845 0.29403 -0.08331 -0.05563 118 14 H 1S -0.03992 0.01018 0.38508 0.04860 -0.18757 119 2S -0.01017 -0.01250 0.04939 0.05448 -0.01477 120 15 H 1S 0.31301 0.06324 -0.25206 0.03069 0.12833 121 2S 0.07915 -0.08003 -0.08666 -0.07614 0.01727 122 16 C 1S 0.02151 0.01302 -0.00923 -0.01409 0.00377 123 2S -0.34246 0.04316 -0.06423 -0.29379 0.12545 124 2PX 0.08350 0.04455 -0.00267 0.05944 -0.01189 125 2PY -0.08858 -0.04305 -0.01190 -0.01030 0.03249 126 2PZ -0.11465 -0.02502 0.03433 -0.01129 0.00195 127 3S -0.23219 -0.72759 0.22047 0.72410 -0.16125 128 3PX -0.28075 0.20110 0.15606 -0.30224 0.01856 129 3PY 0.19496 -0.09853 0.03553 0.25817 -0.08964 130 3PZ -0.14623 -0.12897 0.42366 0.00534 -0.19048 131 4XX -0.08177 -0.03363 0.28315 0.01416 -0.23825 132 4YY 0.25271 -0.07682 -0.02925 -0.03488 -0.02217 133 4ZZ -0.09738 0.12705 -0.28106 0.05348 0.25430 134 4XY 0.27444 -0.19873 -0.16386 -0.08717 0.06588 135 4XZ -0.16640 0.11206 -0.19485 -0.05891 0.09790 136 4YZ 0.15360 -0.08851 -0.29409 -0.08364 0.05527 137 17 H 1S -0.03990 -0.01029 0.38505 -0.04767 -0.18776 138 2S -0.01013 0.01248 0.04938 -0.05443 -0.01503 139 18 H 1S 0.31295 -0.06351 -0.25209 -0.03128 0.12819 140 2S 0.07927 0.07989 -0.08663 0.07605 0.01760 141 19 O 1S 0.00550 -0.00816 0.00314 0.02033 0.01575 142 2S -0.23146 -0.33184 -0.12535 -0.13919 -0.13048 143 2PX -0.02418 -0.08184 0.09787 -0.11848 0.04668 144 2PY -0.04991 -0.03849 -0.07319 -0.09819 -0.11799 145 2PZ 0.01671 -0.01083 -0.01539 0.13602 -0.04527 146 3S 0.32693 1.10162 0.16948 -0.59990 0.03459 147 3PX -0.00376 0.45933 -0.07989 -0.11505 0.23691 148 3PY 0.07814 0.17797 0.05970 -0.03149 0.03131 149 3PZ -0.03385 -0.04626 -0.07421 -0.14764 -0.00034 150 4XX 0.09912 -0.04747 0.09348 0.18017 0.19000 151 4YY -0.07673 -0.12069 -0.02468 -0.04092 -0.01813 152 4ZZ -0.07083 0.02984 -0.08816 -0.13050 -0.15124 153 4XY -0.06346 0.01723 -0.07981 -0.13617 0.01714 154 4XZ 0.01979 0.05388 0.03828 -0.16328 0.15406 155 4YZ -0.03494 0.11044 -0.03169 -0.27236 -0.04384 156 20 O 1S 0.00552 0.00817 0.00315 -0.02041 0.01565 157 2S -0.23090 0.33265 -0.12524 0.13967 -0.12984 158 2PX -0.02409 0.08176 0.09785 0.11831 0.04719 159 2PY 0.04984 -0.03864 0.07318 -0.09866 0.11753 160 2PZ 0.01677 0.01074 -0.01533 -0.13584 -0.04586 161 3S 0.32496 -1.10344 0.16903 0.60000 0.03739 162 3PX -0.00448 -0.45923 -0.08003 0.11396 0.23746 163 3PY -0.07780 0.17841 -0.05963 -0.03146 -0.03146 164 3PZ -0.03380 0.04666 -0.07426 0.14761 0.00033 165 4XX 0.09918 0.04724 0.09354 -0.18103 0.18922 166 4YY -0.07655 0.12093 -0.02465 0.04103 -0.01795 167 4ZZ -0.07084 -0.02957 -0.08820 0.13111 -0.15067 168 4XY 0.06347 0.01700 0.07980 -0.13611 -0.01778 169 4XZ 0.01968 -0.05396 0.03826 0.16256 0.15484 170 4YZ 0.03516 0.11029 0.03182 -0.27259 0.04264 171 21 C 1S 0.01866 -0.00003 0.00406 0.00007 -0.03080 172 2S 0.03158 0.00003 -0.22079 0.00095 -0.43022 173 2PX -0.05181 0.00013 -0.08212 -0.00001 0.00020 174 2PY 0.00005 0.03415 0.00001 0.05470 0.00012 175 2PZ 0.01729 -0.00006 0.03871 -0.00001 0.00803 176 3S -0.51439 0.00090 0.03355 -0.00252 1.07747 177 3PX 0.07719 -0.00023 0.42130 -0.00144 0.65765 178 3PY -0.00009 -0.09439 -0.00003 0.02363 0.00006 179 3PZ 0.25702 -0.00063 0.06381 0.00100 -0.43050 180 4XX -0.00233 0.00005 0.11646 -0.00082 0.36765 181 4YY 0.11655 -0.00017 0.18318 -0.00053 0.27654 182 4ZZ -0.11508 0.00011 -0.30170 0.00135 -0.64639 183 4XY 0.00000 0.02016 0.00000 -0.21544 -0.00050 184 4XZ -0.14215 0.00033 -0.25578 0.00040 -0.20928 185 4YZ 0.00022 0.23804 0.00015 -0.44906 -0.00091 186 22 H 1S 0.22780 -0.00048 0.24611 -0.00005 0.05382 187 2S 0.11560 -0.00025 0.09598 0.00016 -0.06362 188 23 H 1S 0.04583 0.00006 0.11327 -0.00067 0.31254 189 2S -0.04621 0.00009 -0.02943 0.00004 -0.02105 151 152 153 154 155 V V V V V Eigenvalues -- 2.23785 2.26189 2.27825 2.27963 2.31628 1 1 C 1S 0.00647 -0.00847 -0.00426 0.02783 0.00784 2 2S 0.14710 -0.39004 0.04907 0.38717 0.16088 3 2PX -0.02352 -0.01841 0.03620 0.07389 0.01286 4 2PY 0.03848 -0.09393 0.00213 -0.07259 -0.00559 5 2PZ 0.03573 0.09673 -0.04379 -0.05681 0.06064 6 3S -1.50111 0.42928 0.06212 -2.98720 -1.41614 7 3PX -0.45524 -0.09578 0.02038 -0.60627 0.09648 8 3PY -0.53536 0.04479 -0.07018 -1.03370 -0.66561 9 3PZ 0.43721 -0.26789 0.04772 1.62245 0.77817 10 4XX -0.25722 -0.27239 0.05599 0.15018 0.08144 11 4YY -0.02041 0.19187 -0.01887 -0.07061 -0.03665 12 4ZZ 0.20399 0.09435 -0.04961 -0.11161 -0.12947 13 4XY -0.19430 0.04925 -0.06168 0.39455 0.33601 14 4XZ 0.20474 0.14879 -0.11367 0.06627 -0.35828 15 4YZ -0.02502 0.02057 0.03423 0.03785 0.18226 16 2 C 1S -0.00554 0.00533 0.00970 -0.03398 -0.00910 17 2S -0.41103 0.13889 -0.07410 -0.39097 -0.43263 18 2PX -0.01150 0.03073 -0.00411 0.00370 0.00152 19 2PY -0.10837 -0.00047 -0.03921 -0.01203 -0.07788 20 2PZ 0.01851 -0.06475 -0.00245 0.10896 0.08115 21 3S 1.17987 -0.46690 -0.09009 2.70781 1.25824 22 3PX 0.48250 0.32913 -0.09288 0.41666 -0.13450 23 3PY 0.98374 0.22506 0.01207 1.54156 0.74915 24 3PZ 0.20242 0.05046 -0.01246 0.05316 -0.20881 25 4XX 0.17411 0.21916 0.03545 0.36106 0.08236 26 4YY -0.23221 -0.31168 0.10508 -0.07209 -0.01474 27 4ZZ 0.10867 0.07250 -0.10130 -0.20787 0.01097 28 4XY 0.24430 0.18420 -0.12533 0.10218 -0.24271 29 4XZ 0.04081 0.04992 -0.06670 -0.00045 -0.11273 30 4YZ 0.18054 0.17608 -0.04745 0.05648 0.06953 31 3 C 1S 0.00555 0.00536 0.00957 0.03402 0.00912 32 2S 0.41117 0.13925 -0.07554 0.39061 0.43282 33 2PX 0.01149 0.03071 -0.00409 -0.00372 -0.00154 34 2PY -0.10837 0.00047 0.03922 -0.01186 -0.07793 35 2PZ -0.01851 -0.06482 -0.00200 -0.10894 -0.08127 36 3S -1.18025 -0.46907 -0.07960 -2.70811 -1.25951 37 3PX -0.48256 0.32894 -0.09132 -0.41750 0.13396 38 3PY 0.98376 -0.22396 -0.01794 1.54173 0.74973 39 3PZ -0.20234 0.05046 -0.01224 -0.05313 0.20872 40 4XX -0.17414 0.21902 0.03687 -0.36111 -0.08127 41 4YY 0.23221 -0.31168 0.10487 0.07277 0.01466 42 4ZZ -0.10866 0.07261 -0.10217 0.20741 -0.01197 43 4XY 0.24419 -0.18407 0.12492 0.10275 -0.24190 44 4XZ -0.04081 0.04996 -0.06667 0.00015 0.11198 45 4YZ 0.18053 -0.17606 0.04728 0.05681 0.06923 46 4 C 1S -0.00647 -0.00849 -0.00415 -0.02785 -0.00788 47 2S -0.14709 -0.39024 0.05064 -0.38674 -0.16138 48 2PX 0.02351 -0.01847 0.03651 -0.07370 -0.01267 49 2PY 0.03848 0.09388 -0.00181 -0.07267 -0.00521 50 2PZ -0.03573 0.09675 -0.04406 0.05656 -0.06060 51 3S 1.50128 0.43118 0.05045 2.98727 1.41724 52 3PX 0.45528 -0.09541 0.01796 0.60654 -0.09596 53 3PY -0.53521 -0.04536 0.07417 -1.03316 -0.66574 54 3PZ -0.43731 -0.26894 0.05418 -1.62225 -0.77866 55 4XX 0.25720 -0.27249 0.05661 -0.14991 -0.08163 56 4YY 0.02036 0.19191 -0.01912 0.07048 0.03731 57 4ZZ -0.20393 0.09443 -0.05008 0.11142 0.12884 58 4XY -0.19428 -0.04905 0.06011 0.39481 0.33646 59 4XZ -0.20476 0.14877 -0.11337 -0.06682 0.35734 60 4YZ -0.02499 -0.02050 -0.03435 0.03772 0.18226 61 5 H 1S 0.02369 -0.00360 -0.00483 -0.13782 -0.13554 62 2S -0.16843 0.03383 -0.04909 -0.46591 -0.18522 63 6 H 1S -0.02375 -0.00351 -0.00539 0.13778 0.13550 64 2S 0.16844 0.03411 -0.05094 0.46571 0.18531 65 7 C 1S -0.01493 0.00356 0.01774 0.01604 0.00402 66 2S -0.27141 0.32005 0.13307 0.31326 -0.15409 67 2PX 0.02213 -0.03464 0.07146 -0.03319 0.05165 68 2PY 0.03734 0.14691 0.10720 -0.01058 -0.00859 69 2PZ -0.05497 0.06936 -0.01747 0.03500 -0.07481 70 3S 0.87027 -0.06891 -0.33436 -1.37911 0.27139 71 3PX -0.17260 0.29390 0.21233 0.07835 -0.39904 72 3PY 0.17984 -0.40689 -0.11495 -0.43343 0.34134 73 3PZ 0.28372 -0.23859 -0.05147 -0.47104 0.22023 74 4XX 0.07181 0.00542 -0.28099 -0.07915 0.09103 75 4YY 0.03117 -0.19686 -0.10321 -0.01292 -0.01273 76 4ZZ -0.09163 0.16724 0.42942 0.05263 -0.04919 77 4XY 0.17029 -0.08308 -0.13904 -0.15410 0.14726 78 4XZ -0.19332 0.05485 0.02409 -0.02641 -0.22284 79 4YZ 0.09580 0.03704 -0.00800 -0.13045 0.07111 80 8 H 1S -0.04527 -0.13393 -0.09977 0.01101 0.03297 81 2S 0.06048 -0.12927 0.02322 -0.07234 0.17651 82 9 C 1S 0.01493 0.00353 0.01781 -0.01597 -0.00403 83 2S 0.27133 0.31973 0.13437 -0.31294 0.15418 84 2PX -0.02215 -0.03459 0.07130 0.03351 -0.05161 85 2PY 0.03735 -0.14694 -0.10714 -0.01093 -0.00856 86 2PZ 0.05498 0.06929 -0.01734 -0.03512 0.07482 87 3S -0.87004 -0.06734 -0.34000 1.37789 -0.27133 88 3PX 0.17256 0.29373 0.21265 -0.07765 0.39884 89 3PY 0.17989 0.40641 0.11671 -0.43327 0.34133 90 3PZ -0.28359 -0.23797 -0.05340 0.47095 -0.22018 91 4XX -0.07175 0.00545 -0.28130 0.07803 -0.09088 92 4YY -0.03121 -0.19685 -0.10329 0.01264 0.01274 93 4ZZ 0.09161 0.16719 0.42964 -0.05102 0.04894 94 4XY 0.17024 0.08296 0.13976 -0.15358 0.14711 95 4XZ 0.19334 0.05480 0.02403 0.02649 0.22285 96 4YZ 0.09578 -0.03718 0.00850 -0.13037 0.07108 97 10 H 1S 0.04527 -0.13395 -0.09972 -0.01132 -0.03291 98 2S -0.06047 -0.12913 0.02294 0.07250 -0.17652 99 11 H 1S -0.20468 0.25657 -0.03101 -0.10140 -0.07089 100 2S -0.22805 0.13054 0.01013 -0.32826 -0.13299 101 12 H 1S 0.20470 0.25658 -0.03134 0.10108 0.07103 102 2S 0.22807 0.13075 0.00889 0.32820 0.13277 103 13 C 1S -0.02874 0.01043 -0.00115 -0.03967 0.00487 104 2S -0.20237 0.03188 -0.03552 -0.26149 -0.17679 105 2PX -0.04026 0.03759 -0.00627 -0.06893 -0.02007 106 2PY 0.01780 -0.02677 0.00384 -0.02152 0.08013 107 2PZ 0.05583 0.02812 -0.00787 0.06287 0.00308 108 3S 1.56458 -0.13153 0.09090 2.23741 0.71289 109 3PX 0.03484 0.09360 -0.07211 -0.37548 -0.17360 110 3PY -0.42489 0.03958 0.02378 -0.42894 0.10866 111 3PZ 0.23633 -0.12540 0.01036 0.53006 -0.13396 112 4XX -0.11330 0.39895 -0.11329 -0.26746 0.01995 113 4YY 0.04735 0.01879 -0.00772 0.08577 -0.17170 114 4ZZ 0.08156 -0.38816 0.13315 0.18361 0.23210 115 4XY 0.19817 0.12565 -0.07658 0.24093 -0.15648 116 4XZ 0.18556 0.08542 -0.06150 -0.08962 0.19388 117 4YZ 0.20773 0.03084 -0.02863 0.28739 -0.10479 118 14 H 1S -0.06413 0.21032 -0.07479 -0.05470 -0.27872 119 2S -0.03952 -0.12933 -0.01714 -0.00634 -0.07747 120 15 H 1S -0.21142 -0.23760 0.09565 -0.07609 -0.00347 121 2S -0.02523 0.05147 0.00424 -0.05060 -0.07158 122 16 C 1S 0.02873 0.01046 -0.00130 0.03965 -0.00490 123 2S 0.20234 0.03212 -0.03643 0.26133 0.17704 124 2PX 0.04026 0.03764 -0.00654 0.06887 0.02005 125 2PY 0.01781 0.02676 -0.00373 -0.02155 0.08030 126 2PZ -0.05582 0.02809 -0.00762 -0.06291 -0.00304 127 3S -1.56445 -0.13324 0.09922 -2.23684 -0.71250 128 3PX -0.03485 0.09392 -0.07357 0.37515 0.17316 129 3PY -0.42488 -0.03980 -0.02222 -0.42892 0.10855 130 3PZ -0.23633 -0.12581 0.01239 -0.52993 0.13391 131 4XX 0.11335 0.39914 -0.11441 0.26668 -0.01939 132 4YY -0.04734 0.01873 -0.00734 -0.08579 0.17116 133 4ZZ -0.08163 -0.38830 0.13387 -0.18279 -0.23222 134 4XY 0.19819 -0.12547 0.07560 0.24136 -0.15648 135 4XZ -0.18563 0.08550 -0.06191 0.08926 -0.19397 136 4YZ 0.20769 -0.03063 0.02744 0.28753 -0.10443 137 17 H 1S 0.06418 0.21039 -0.07495 0.05428 0.27855 138 2S 0.03950 -0.12931 -0.01715 0.00634 0.07741 139 18 H 1S 0.21138 -0.23754 0.09541 0.07662 0.00338 140 2S 0.02524 0.05153 0.00405 0.05058 0.07184 141 19 O 1S 0.01239 0.00446 -0.00622 -0.00404 0.01623 142 2S -0.03730 -0.00520 -0.18309 -0.11908 -0.13104 143 2PX -0.06423 0.03367 0.06776 -0.03166 -0.09279 144 2PY -0.05314 -0.03855 -0.05787 0.02373 -0.06828 145 2PZ 0.02211 -0.04166 -0.02271 -0.01172 0.02142 146 3S -0.28090 -0.04644 0.43637 0.47542 -0.11617 147 3PX -0.01129 0.09514 0.00084 0.18752 0.12802 148 3PY 0.01960 0.01265 0.15675 0.03126 0.01869 149 3PZ 0.11916 0.05790 -0.08965 -0.06462 0.08301 150 4XX -0.02301 -0.11784 -0.39509 0.04630 0.02105 151 4YY 0.06196 -0.00244 -0.03019 -0.08237 0.00983 152 4ZZ -0.02279 0.12568 0.36602 0.01442 -0.00342 153 4XY 0.08469 0.00364 -0.07808 -0.07100 0.08450 154 4XZ -0.15848 -0.00873 -0.30390 0.16262 -0.12814 155 4YZ 0.12163 0.04253 0.14731 -0.05240 0.12212 156 20 O 1S -0.01239 0.00446 -0.00624 0.00401 -0.01623 157 2S 0.03740 -0.00511 -0.18354 0.11835 0.13114 158 2PX 0.06422 0.03367 0.06765 0.03192 0.09277 159 2PY -0.05315 0.03857 0.05775 0.02393 -0.06828 160 2PZ -0.02210 -0.04163 -0.02275 0.01165 -0.02140 161 3S 0.28067 -0.04694 0.43831 -0.47364 0.11591 162 3PX 0.01124 0.09497 0.00159 -0.18761 -0.12801 163 3PY 0.01965 -0.01261 -0.15685 0.03061 0.01878 164 3PZ -0.11912 0.05796 -0.08996 0.06424 -0.08302 165 4XX 0.02303 -0.11788 -0.39486 -0.04784 -0.02079 166 4YY -0.06196 -0.00236 -0.03051 0.08226 -0.00987 167 4ZZ 0.02279 0.12567 0.36602 -0.01300 0.00319 168 4XY 0.08465 -0.00368 0.07844 -0.07066 0.08443 169 4XZ 0.15852 -0.00888 -0.30322 -0.16388 0.12833 170 4YZ 0.12164 -0.04256 -0.14713 -0.05298 0.12233 171 21 C 1S 0.00000 -0.02077 0.00186 0.00001 0.00000 172 2S 0.00004 -0.16574 -0.25847 -0.00046 0.00007 173 2PX 0.00001 0.04640 -0.09842 -0.00021 0.00003 174 2PY 0.01196 0.00000 -0.00001 0.00289 0.00332 175 2PZ -0.00001 0.00931 0.03889 0.00008 -0.00002 176 3S -0.00001 0.59086 0.04608 -0.00013 0.00001 177 3PX -0.00005 0.13823 0.11315 0.00016 0.00003 178 3PY -0.02062 0.00001 0.00004 -0.01963 -0.07510 179 3PZ 0.00001 -0.51395 -0.29843 -0.00048 0.00013 180 4XX 0.00000 0.09888 -0.16243 -0.00036 0.00011 181 4YY -0.00006 0.13442 0.16156 0.00029 -0.00004 182 4ZZ 0.00006 -0.25362 0.02325 0.00012 -0.00007 183 4XY 0.06880 -0.00001 0.00008 -0.02984 0.01251 184 4XZ 0.00007 -0.12332 -0.41547 -0.00081 0.00017 185 4YZ 0.30612 -0.00003 0.00043 -0.18070 0.26792 186 22 H 1S -0.00005 -0.03544 0.21425 0.00044 -0.00008 187 2S 0.00000 -0.19371 -0.14039 -0.00024 0.00009 188 23 H 1S -0.00001 0.17704 -0.00042 -0.00005 0.00005 189 2S -0.00001 0.09343 0.15849 0.00031 -0.00009 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44861 2.45989 1 1 C 1S -0.01388 -0.00046 0.02120 0.02173 0.01322 2 2S -0.19114 -0.19491 0.13235 0.14301 0.00299 3 2PX 0.07007 -0.00137 0.01412 0.00983 -0.00458 4 2PY -0.14391 0.04807 -0.14070 -0.00515 -0.02416 5 2PZ 0.01727 0.09987 -0.10349 -0.01290 0.03379 6 3S 0.38292 0.42338 -0.31398 -0.75898 -0.57058 7 3PX 0.16621 -0.00425 -0.11285 -0.10190 -0.02944 8 3PY 0.07975 -0.10502 -0.32842 0.11468 0.19343 9 3PZ -0.14893 -0.45764 0.21089 0.39488 0.18526 10 4XX -0.03214 -0.06880 0.25879 0.15994 0.10660 11 4YY 0.23292 -0.08415 -0.17463 0.11139 0.09013 12 4ZZ -0.25329 0.11746 -0.06496 -0.27130 -0.18646 13 4XY -0.19103 0.00259 -0.39758 -0.04987 -0.07070 14 4XZ -0.35874 0.21534 -0.13250 0.15075 0.12156 15 4YZ 0.01993 0.24320 -0.27186 0.06913 0.05071 16 2 C 1S 0.00691 0.00116 0.04137 -0.04632 -0.04079 17 2S 0.04064 0.08542 0.23431 -0.11330 -0.13569 18 2PX -0.00232 0.03656 -0.17540 0.06173 0.05381 19 2PY 0.02377 -0.01554 0.00072 0.06382 0.04926 20 2PZ -0.04325 -0.06769 0.20424 -0.03154 -0.03701 21 3S -0.34752 -0.97695 -1.35289 1.44862 1.20261 22 3PX -0.18373 -0.13993 -0.40488 0.23089 0.07850 23 3PY -0.20341 -0.25282 -0.54525 0.40128 0.31060 24 3PZ -0.07989 0.16983 0.13631 0.04462 0.04117 25 4XX 0.38329 0.01985 0.23000 -0.20329 -0.10567 26 4YY -0.00963 -0.27807 0.03615 0.38121 0.18546 27 4ZZ -0.37495 0.17807 -0.21987 -0.20006 -0.10042 28 4XY -0.31051 -0.12087 -0.19708 0.27591 0.14376 29 4XZ -0.27637 0.12371 0.06750 -0.25992 -0.20468 30 4YZ 0.11980 0.24563 0.02864 0.03960 0.02794 31 3 C 1S 0.00690 -0.00115 -0.04136 -0.04635 -0.04081 32 2S 0.03959 -0.08539 -0.23426 -0.11387 -0.13598 33 2PX -0.00236 -0.03654 0.17538 0.06181 0.05384 34 2PY -0.02358 -0.01555 0.00076 -0.06370 -0.04919 35 2PZ -0.04299 0.06768 -0.20423 -0.03158 -0.03703 36 3S -0.34439 0.97680 1.35261 1.45031 1.20337 37 3PX -0.18421 0.13999 0.40493 0.23115 0.07859 38 3PY 0.20153 -0.25266 -0.54509 -0.40225 -0.31100 39 3PZ -0.08036 -0.16987 -0.13635 0.04447 0.04119 40 4XX 0.38346 -0.01990 -0.22984 -0.20332 -0.10567 41 4YY -0.00953 0.27803 -0.03629 0.38119 0.18544 42 4ZZ -0.37499 -0.17798 0.21984 -0.19994 -0.10035 43 4XY 0.31128 -0.12093 -0.19702 -0.27607 -0.14381 44 4XZ -0.27663 -0.12370 -0.06755 -0.26004 -0.20472 45 4YZ -0.11998 0.24570 0.02857 -0.03960 -0.02796 46 4 C 1S -0.01386 0.00046 -0.02120 0.02172 0.01321 47 2S -0.19065 0.19490 -0.13240 0.14275 0.00284 48 2PX 0.07009 0.00135 -0.01409 0.00981 -0.00460 49 2PY 0.14397 0.04808 -0.14070 0.00510 0.02415 50 2PZ 0.01740 -0.09987 0.10350 -0.01278 0.03386 51 3S 0.37901 -0.42328 0.31414 -0.75914 -0.57056 52 3PX 0.16643 0.00428 0.11293 -0.10201 -0.02944 53 3PY -0.07792 -0.10507 -0.32838 -0.11479 -0.19361 54 3PZ -0.14673 0.45755 -0.21098 0.39495 0.18522 55 4XX -0.03191 0.06877 -0.25872 0.15982 0.10654 56 4YY 0.23284 0.08408 0.17460 0.11147 0.09016 57 4ZZ -0.25366 -0.11736 0.06490 -0.27123 -0.18642 58 4XY 0.19018 0.00259 -0.39764 0.04986 0.07071 59 4XZ -0.35972 -0.21535 0.13242 0.15071 0.12158 60 4YZ -0.02034 0.24318 -0.27180 -0.06908 -0.05067 61 5 H 1S -0.00727 0.15588 -0.08270 0.16565 0.16410 62 2S 0.03394 -0.02835 -0.13019 -0.09794 -0.01904 63 6 H 1S -0.00767 -0.15589 0.08266 0.16560 0.16410 64 2S 0.03342 0.02837 0.13021 -0.09792 -0.01900 65 7 C 1S 0.00091 0.00843 -0.00473 0.00022 0.01217 66 2S 0.03954 0.36730 0.19123 -0.20343 0.12929 67 2PX 0.01661 -0.01830 -0.02789 -0.02973 -0.03584 68 2PY -0.00412 -0.02381 -0.00946 -0.04388 0.06323 69 2PZ -0.00457 0.07999 0.06929 -0.02474 0.00166 70 3S -0.05937 -1.19229 -0.22174 0.17282 -0.29105 71 3PX -0.05213 0.19467 0.02666 0.07217 0.08996 72 3PY 0.00508 -0.59570 -0.14948 0.01960 -0.03966 73 3PZ -0.04725 -0.35990 -0.08307 0.10422 -0.26554 74 4XX 0.03392 -0.12219 -0.08444 -0.14935 0.21452 75 4YY 0.02147 -0.01838 0.00076 0.06692 -0.04096 76 4ZZ -0.07683 0.06566 0.03474 0.15154 -0.17597 77 4XY 0.03635 -0.06421 -0.01420 -0.02644 0.02747 78 4XZ 0.00144 0.09716 0.02493 -0.08345 0.13323 79 4YZ 0.02107 0.01507 0.01858 -0.00582 0.03219 80 8 H 1S 0.00803 -0.04332 -0.02864 -0.08296 0.05797 81 2S -0.01589 -0.13931 -0.05031 0.05011 -0.09736 82 9 C 1S 0.00092 -0.00843 0.00473 0.00023 0.01217 83 2S 0.03908 -0.36734 -0.19122 -0.20323 0.12953 84 2PX 0.01674 0.01829 0.02790 -0.02981 -0.03590 85 2PY 0.00414 -0.02381 -0.00946 0.04388 -0.06324 86 2PZ -0.00476 -0.08000 -0.06929 -0.02468 0.00171 87 3S -0.05861 1.19237 0.22176 0.17205 -0.29163 88 3PX -0.05309 -0.19462 -0.02665 0.07252 0.08999 89 3PY -0.00589 -0.59569 -0.14947 -0.01933 0.03989 90 3PZ -0.04675 0.35977 0.08305 0.10359 -0.26591 91 4XX 0.03416 0.12223 0.08446 -0.14943 0.21453 92 4YY 0.02146 0.01838 -0.00078 0.06696 -0.04093 93 4ZZ -0.07695 -0.06568 -0.03475 0.15153 -0.17607 94 4XY -0.03677 -0.06418 -0.01419 0.02650 -0.02739 95 4XZ 0.00086 -0.09713 -0.02491 -0.08347 0.13325 96 4YZ -0.02124 0.01509 0.01860 0.00585 -0.03211 97 10 H 1S 0.00809 0.04332 0.02865 -0.08304 0.05799 98 2S -0.01551 0.13924 0.05029 0.04995 -0.09747 99 11 H 1S 0.03976 -0.18854 -0.01143 -0.30301 -0.18039 100 2S -0.08630 0.06080 0.08225 0.13075 0.07498 101 12 H 1S 0.03960 0.18851 0.01150 -0.30301 -0.18039 102 2S -0.08664 -0.06082 -0.08228 0.13053 0.07489 103 13 C 1S -0.00990 0.04396 0.06536 0.02768 0.01966 104 2S 0.11088 0.18043 0.40584 0.12478 0.14316 105 2PX -0.00158 0.00909 0.05073 0.04282 0.03777 106 2PY -0.06547 0.06959 0.10562 -0.02620 -0.04189 107 2PZ 0.01189 -0.04647 -0.02774 -0.07776 -0.05030 108 3S 0.08791 -1.42335 -2.42143 -0.74850 -0.59049 109 3PX -0.12432 0.47691 0.45730 0.37609 0.28622 110 3PY 0.04156 0.52459 0.55141 -0.08846 -0.04070 111 3PZ -0.02783 -0.39705 -0.84782 -0.25925 -0.22582 112 4XX 0.18742 0.02669 -0.01774 0.04483 0.05086 113 4YY -0.19266 -0.18654 -0.25466 0.11332 0.04788 114 4ZZ -0.04010 0.19247 0.30049 -0.14124 -0.10792 115 4XY 0.00199 -0.41658 0.17621 0.07135 0.07433 116 4XZ -0.02216 0.23399 0.40877 0.33661 0.26523 117 4YZ -0.13174 0.15113 -0.11113 -0.03597 -0.03383 118 14 H 1S -0.05948 -0.05060 -0.15295 0.04301 0.02696 119 2S -0.01983 -0.04193 -0.03881 0.00949 0.00221 120 15 H 1S -0.03993 0.10061 0.04591 -0.08651 -0.07774 121 2S 0.09425 -0.14570 0.05677 -0.04103 -0.01092 122 16 C 1S -0.00988 -0.04396 -0.06537 0.02762 0.01965 123 2S 0.11047 -0.18040 -0.40583 0.12435 0.14300 124 2PX -0.00163 -0.00912 -0.05075 0.04278 0.03774 125 2PY 0.06524 0.06958 0.10562 0.02624 0.04189 126 2PZ 0.01191 0.04648 0.02776 -0.07773 -0.05028 127 3S 0.08938 1.42337 2.42154 -0.74605 -0.58963 128 3PX -0.12475 -0.47696 -0.45745 0.37544 0.28611 129 3PY -0.04192 0.52450 0.55127 0.08921 0.04099 130 3PZ -0.02837 0.39713 0.84791 -0.25884 -0.22559 131 4XX 0.18750 -0.02664 0.01772 0.04474 0.05094 132 4YY -0.19317 0.18643 0.25467 0.11340 0.04786 133 4ZZ -0.03944 -0.19242 -0.30049 -0.14121 -0.10795 134 4XY -0.00160 -0.41661 0.17621 -0.07139 -0.07439 135 4XZ -0.02161 -0.23405 -0.40880 0.33649 0.26520 136 4YZ 0.13201 0.15111 -0.11112 0.03626 0.03393 137 17 H 1S -0.06022 0.05060 0.15293 0.04279 0.02694 138 2S -0.02006 0.04195 0.03882 0.00954 0.00222 139 18 H 1S -0.03995 -0.10060 -0.04590 -0.08652 -0.07783 140 2S 0.09411 0.14567 -0.05676 -0.04100 -0.01093 141 19 O 1S -0.00189 -0.00997 -0.00039 -0.00028 -0.00140 142 2S 0.00652 0.05961 0.09273 -0.04566 -0.07384 143 2PX 0.00142 0.06186 0.03363 0.03636 -0.04354 144 2PY -0.00523 0.02892 0.01157 -0.01817 0.00049 145 2PZ 0.00466 -0.01782 -0.01646 0.01279 -0.04427 146 3S 0.01033 0.20618 -0.11754 0.07771 0.24118 147 3PX 0.01062 -0.02373 -0.06050 -0.19566 0.30201 148 3PY 0.00904 0.02845 -0.04087 0.07128 0.04080 149 3PZ -0.01473 -0.07309 0.01737 -0.08149 0.13223 150 4XX 0.08092 0.01592 -0.01836 -0.08854 0.09026 151 4YY -0.00842 -0.03689 -0.02051 -0.00541 0.05419 152 4ZZ -0.08894 -0.00539 0.04703 0.09332 -0.14427 153 4XY 0.02145 -0.07591 -0.02413 -0.19270 0.25659 154 4XZ 0.04393 0.15706 0.10819 -0.00688 -0.00246 155 4YZ -0.06621 -0.12429 -0.02261 -0.22338 0.34950 156 20 O 1S -0.00185 0.00997 0.00039 -0.00028 -0.00141 157 2S 0.00617 -0.05963 -0.09274 -0.04567 -0.07379 158 2PX 0.00119 -0.06186 -0.03363 0.03638 -0.04352 159 2PY 0.00542 0.02892 0.01156 0.01814 -0.00051 160 2PZ 0.00470 0.01781 0.01646 0.01279 -0.04429 161 3S 0.01007 -0.20610 0.11755 0.07809 0.24125 162 3PX 0.01094 0.02373 0.06052 -0.19558 0.30204 163 3PY -0.00913 0.02840 -0.04086 -0.07127 -0.04077 164 3PZ -0.01447 0.07311 -0.01736 -0.08155 0.13224 165 4XX 0.08093 -0.01591 0.01837 -0.08857 0.09031 166 4YY -0.00839 0.03692 0.02052 -0.00549 0.05423 167 4ZZ -0.08891 0.00534 -0.04704 0.09340 -0.14438 168 4XY -0.02173 -0.07591 -0.02412 0.19272 -0.25656 169 4XZ 0.04357 -0.15708 -0.10820 -0.00678 -0.00237 170 4YZ 0.06586 -0.12431 -0.02262 0.22335 -0.34949 171 21 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00767 172 2S 0.01198 0.00000 0.00000 -0.07477 -0.05410 173 2PX 0.00224 0.00000 0.00000 -0.07595 0.00543 174 2PY 0.00000 -0.00346 -0.03747 0.00001 0.00001 175 2PZ -0.00924 0.00001 0.00000 0.01255 0.00980 176 3S -0.01694 -0.00003 0.00000 -0.27365 0.26631 177 3PX 0.04738 -0.00001 -0.00001 0.04691 -0.01685 178 3PY 0.00009 0.00974 -0.00781 0.00000 0.00002 179 3PZ 0.09369 -0.00003 -0.00001 0.08557 -0.16241 180 4XX 0.06684 -0.00001 -0.00001 0.29370 -0.46643 181 4YY -0.00057 0.00002 0.00000 -0.02654 0.07568 182 4ZZ -0.05741 -0.00001 0.00000 -0.24224 0.40577 183 4XY -0.00004 -0.08091 -0.05165 -0.00002 0.00004 184 4XZ 0.08197 -0.00002 -0.00001 0.31876 -0.50186 185 4YZ -0.00040 -0.23663 -0.05641 0.00002 0.00001 186 22 H 1S -0.02864 0.00001 0.00000 -0.16028 0.26486 187 2S 0.06639 -0.00001 -0.00001 0.15925 -0.19513 188 23 H 1S 0.02414 0.00000 0.00000 0.21039 -0.31986 189 2S -0.04653 0.00002 0.00001 -0.07608 0.17230 161 162 163 164 165 V V V V V Eigenvalues -- 2.46406 2.48232 2.51088 2.55039 2.59077 1 1 C 1S 0.00592 0.01127 -0.03357 0.00078 0.00613 2 2S 0.26030 0.07242 -0.50546 -0.00702 -0.26915 3 2PX 0.02308 -0.02238 -0.01188 -0.00401 0.01091 4 2PY -0.00802 -0.03007 0.09935 -0.01654 0.04627 5 2PZ -0.08629 -0.00347 0.19661 -0.02252 0.13511 6 3S -0.18429 -0.25016 -0.15568 0.34832 -0.00061 7 3PX 0.04582 0.14525 -0.34447 0.04151 -0.09640 8 3PY 0.07717 0.15916 0.42988 -0.09077 0.02890 9 3PZ 0.23404 0.03389 0.35103 -0.25931 0.00331 10 4XX 0.09196 0.09089 -0.25615 0.02145 0.06744 11 4YY 0.00075 -0.04001 0.15250 -0.02366 0.00976 12 4ZZ -0.15091 -0.04489 0.15476 0.01757 0.00470 13 4XY 0.06421 -0.00813 -0.02022 0.01089 0.00515 14 4XZ -0.02378 0.05541 -0.14269 0.05770 0.03973 15 4YZ 0.08442 -0.01281 -0.04078 -0.05355 -0.09438 16 2 C 1S 0.02520 -0.01466 -0.05078 0.00063 -0.01786 17 2S 0.37477 -0.05307 -1.35985 0.30862 -0.07739 18 2PX -0.05371 -0.00867 0.04884 0.04027 0.01668 19 2PY 0.08967 0.03654 -0.26533 0.08172 0.01843 20 2PZ -0.00636 0.03264 -0.05699 -0.01844 0.04301 21 3S -0.92644 0.29009 3.36060 -0.33321 0.42562 22 3PX -0.05914 -0.22962 0.14463 0.10544 0.00025 23 3PY -0.57353 -0.21096 1.97262 -0.27992 0.26050 24 3PZ 0.38464 0.01451 0.07920 -0.27483 -0.01274 25 4XX 0.05132 0.00696 0.02776 -0.05671 -0.01805 26 4YY -0.01550 -0.01969 0.02891 0.02553 -0.16645 27 4ZZ -0.06293 0.00065 0.22475 -0.06594 0.19178 28 4XY -0.15029 -0.02471 -0.04523 0.11439 -0.04493 29 4XZ 0.03776 0.03450 -0.07096 -0.01858 -0.11938 30 4YZ -0.02557 0.00005 -0.02006 -0.01540 0.05943 31 3 C 1S -0.02519 0.01467 0.05078 -0.00063 -0.01786 32 2S -0.37473 0.05301 1.35988 -0.30863 -0.07752 33 2PX 0.05367 0.00869 -0.04875 -0.04029 0.01668 34 2PY 0.08971 0.03656 -0.26534 0.08172 -0.01839 35 2PZ 0.00636 -0.03264 0.05692 0.01844 0.04299 36 3S 0.92585 -0.29006 -3.36051 0.33315 0.42574 37 3PX 0.05908 0.22960 -0.14468 -0.10539 0.00029 38 3PY -0.57334 -0.21094 1.97258 -0.27995 -0.26071 39 3PZ -0.38470 -0.01446 -0.07911 0.27472 -0.01277 40 4XX -0.05116 -0.00697 -0.02790 0.05667 -0.01805 41 4YY 0.01530 0.01974 -0.02868 -0.02549 -0.16643 42 4ZZ 0.06299 -0.00066 -0.22484 0.06594 0.19180 43 4XY -0.15019 -0.02467 -0.04539 0.11438 0.04497 44 4XZ -0.03765 -0.03449 0.07086 0.01862 -0.11935 45 4YZ -0.02557 0.00008 -0.01998 -0.01538 -0.05948 46 4 C 1S -0.00593 -0.01127 0.03357 -0.00078 0.00612 47 2S -0.26037 -0.07241 0.50549 0.00703 -0.26928 48 2PX -0.02308 0.02238 0.01188 0.00402 0.01092 49 2PY -0.00803 -0.03006 0.09941 -0.01654 -0.04628 50 2PZ 0.08629 0.00346 -0.19664 0.02250 0.13513 51 3S 0.18460 0.25009 0.15564 -0.34824 -0.00033 52 3PX -0.04578 -0.14527 0.34437 -0.04149 -0.09645 53 3PY 0.07723 0.15912 0.42992 -0.09075 -0.02897 54 3PZ -0.23420 -0.03386 -0.35101 0.25929 0.00321 55 4XX -0.09204 -0.09087 0.25615 -0.02146 0.06740 56 4YY -0.00079 0.04000 -0.15244 0.02367 0.00974 57 4ZZ 0.15103 0.04488 -0.15480 -0.01755 0.00477 58 4XY 0.06417 -0.00813 -0.02014 0.01089 -0.00512 59 4XZ 0.02371 -0.05541 0.14276 -0.05769 0.03970 60 4YZ 0.08442 -0.01284 -0.04082 -0.05357 0.09441 61 5 H 1S 0.04749 0.08432 -0.14945 -0.00691 -0.03566 62 2S -0.05825 0.05786 -0.00382 0.04983 -0.00684 63 6 H 1S -0.04756 -0.08430 0.14952 0.00690 -0.03569 64 2S 0.05829 -0.05786 0.00382 -0.04984 -0.00683 65 7 C 1S -0.00211 -0.01725 0.04820 0.00496 0.03522 66 2S -0.31558 0.27776 0.86470 -0.23733 0.02483 67 2PX 0.08218 -0.05409 -0.10798 -0.02431 0.21287 68 2PY -0.04989 0.15668 -0.11605 -0.15368 0.14404 69 2PZ -0.07613 0.03817 0.18667 0.02765 -0.07888 70 3S 0.49803 0.67329 -3.60486 -0.15522 -0.72486 71 3PX 0.00168 -0.79723 0.36912 0.77050 0.38388 72 3PY -0.06816 0.67756 -1.45894 -0.33662 -0.20831 73 3PZ 0.48473 0.09193 -1.56820 -0.42289 -0.54782 74 4XX 0.04140 0.38384 -0.05020 0.24751 -0.08914 75 4YY -0.08106 0.23531 -0.13762 -0.23378 0.08979 76 4ZZ 0.10148 -0.66162 0.03983 0.00362 0.04283 77 4XY 0.24095 -0.17474 -0.00360 0.43037 0.05000 78 4XZ 0.05383 0.05148 -0.13009 0.07101 0.38287 79 4YZ 0.27267 0.03690 0.05438 0.38535 -0.02212 80 8 H 1S -0.06757 0.22014 -0.12517 -0.21407 0.04135 81 2S 0.04540 0.13788 -0.45805 -0.20327 -0.21075 82 9 C 1S 0.00211 0.01725 -0.04821 -0.00495 0.03523 83 2S 0.31568 -0.27769 -0.86481 0.23729 0.02501 84 2PX -0.08219 0.05405 0.10801 0.02433 0.21281 85 2PY -0.04990 0.15667 -0.11603 -0.15366 -0.14396 86 2PZ 0.07614 -0.03813 -0.18670 -0.02769 -0.07883 87 3S -0.49812 -0.67323 3.60503 0.15518 -0.72552 88 3PX -0.00175 0.79731 -0.36902 -0.77057 0.38402 89 3PY -0.06812 0.67766 -1.45910 -0.33669 0.20875 90 3PZ -0.48478 -0.09190 1.56802 0.42287 -0.54813 91 4XX -0.04134 -0.38382 0.05024 -0.24752 -0.08913 92 4YY 0.08094 -0.23534 0.13762 0.23372 0.08967 93 4ZZ -0.10149 0.66161 -0.03985 -0.00353 0.04289 94 4XY 0.24096 -0.17474 -0.00361 0.43039 -0.05006 95 4XZ -0.05381 -0.05151 0.13022 -0.07095 0.38283 96 4YZ 0.27271 0.03672 0.05445 0.38541 0.02215 97 10 H 1S 0.06762 -0.22021 0.12521 0.21411 0.04131 98 2S -0.04541 -0.13788 0.45798 0.20325 -0.21089 99 11 H 1S -0.03253 0.07608 -0.08009 0.04842 0.08552 100 2S 0.14737 0.08463 -0.41568 0.09958 0.05676 101 12 H 1S 0.03267 -0.07610 0.07993 -0.04843 0.08549 102 2S -0.14741 -0.08465 0.41577 -0.09955 0.05669 103 13 C 1S 0.03942 0.01905 -0.05938 -0.02279 0.01116 104 2S 0.22537 0.12035 -0.62869 -0.30955 0.06245 105 2PX 0.03933 -0.02030 -0.08236 0.08459 0.02797 106 2PY 0.04875 0.02432 0.01856 -0.03704 -0.04630 107 2PZ -0.01623 -0.00561 0.04556 0.00685 -0.02314 108 3S -1.61737 -0.64758 3.58760 0.85220 -0.27498 109 3PX 0.67876 0.25528 -0.36135 -0.79630 0.14053 110 3PY 0.41754 0.33010 -0.95387 -0.26350 0.01710 111 3PZ -0.00557 -0.00441 0.90865 -0.27132 -0.08396 112 4XX 0.49433 0.11700 0.24213 -0.31479 -0.01618 113 4YY -0.14919 -0.08597 0.00053 0.11120 -0.01318 114 4ZZ -0.33131 -0.01927 -0.14421 0.26079 0.04191 115 4XY 0.18554 -0.02837 0.21207 -0.05980 0.06265 116 4XZ 0.11230 0.01627 0.02128 -0.13496 0.05707 117 4YZ 0.37736 0.05260 -0.18153 -0.13086 -0.01919 118 14 H 1S 0.45614 0.09730 -0.08269 -0.31381 0.00655 119 2S -0.06299 -0.04385 0.06268 -0.05507 -0.01006 120 15 H 1S -0.33632 -0.05019 -0.39300 0.27359 -0.02144 121 2S 0.01504 -0.07696 -0.07880 0.18950 -0.00031 122 16 C 1S -0.03943 -0.01905 0.05939 0.02279 0.01115 123 2S -0.22543 -0.12033 0.62876 0.30951 0.06237 124 2PX -0.03935 0.02029 0.08236 -0.08457 0.02796 125 2PY 0.04874 0.02432 0.01858 -0.03706 0.04632 126 2PZ 0.01626 0.00562 -0.04558 -0.00686 -0.02314 127 3S 1.61773 0.64760 -3.58788 -0.85219 -0.27455 128 3PX -0.67896 -0.25530 0.36162 0.79629 0.14048 129 3PY 0.41738 0.33004 -0.95370 -0.26339 -0.01688 130 3PZ 0.00572 0.00444 -0.90886 0.27131 -0.08393 131 4XX -0.49439 -0.11703 -0.24218 0.31481 -0.01620 132 4YY 0.14914 0.08597 -0.00040 -0.11119 -0.01315 133 4ZZ 0.33141 0.01930 0.14411 -0.26080 0.04190 134 4XY 0.18547 -0.02840 0.21200 -0.05971 -0.06268 135 4XZ -0.11248 -0.01628 -0.02109 0.13498 0.05709 136 4YZ 0.37732 0.05259 -0.18153 -0.13084 0.01925 137 17 H 1S -0.45616 -0.09731 0.08271 0.31381 0.00652 138 2S 0.06298 0.04384 -0.06270 0.05508 -0.01005 139 18 H 1S 0.33634 0.05020 0.39297 -0.27358 -0.02145 140 2S -0.01503 0.07694 0.07877 -0.18947 -0.00031 141 19 O 1S 0.00432 0.00645 -0.00307 0.00866 -0.05992 142 2S -0.05243 0.12605 -0.01330 -0.09592 -0.88797 143 2PX -0.00547 -0.01809 0.02181 -0.00401 0.02162 144 2PY -0.04876 0.04545 0.02106 -0.04004 -0.08840 145 2PZ 0.00584 -0.07364 -0.00270 0.02448 -0.01893 146 3S -0.14266 -0.46300 0.69224 0.28317 2.91869 147 3PX -0.07740 0.06033 0.31775 0.14792 0.12645 148 3PY 0.11252 -0.20596 -0.01293 0.04846 1.22960 149 3PZ -0.02302 0.34438 -0.10265 -0.12666 -0.15618 150 4XX 0.08709 0.43088 0.12616 0.24984 -0.20938 151 4YY 0.04332 -0.03490 -0.15329 -0.01669 0.38894 152 4ZZ -0.11160 -0.33000 -0.01620 -0.20998 -0.45726 153 4XY 0.01624 -0.01558 -0.06777 0.04717 -0.07640 154 4XZ -0.03085 0.14815 0.32946 0.17592 -0.29701 155 4YZ -0.16170 0.30290 -0.06316 -0.16870 -0.11693 156 20 O 1S -0.00431 -0.00645 0.00306 -0.00866 -0.05992 157 2S 0.05251 -0.12598 0.01316 0.09589 -0.88790 158 2PX 0.00546 0.01809 -0.02181 0.00402 0.02163 159 2PY -0.04877 0.04544 0.02108 -0.04003 0.08841 160 2PZ -0.00584 0.07363 0.00268 -0.02448 -0.01890 161 3S 0.14241 0.46285 -0.69178 -0.28310 2.91862 162 3PX 0.07747 -0.06026 -0.31777 -0.14794 0.12650 163 3PY 0.11264 -0.20588 -0.01316 0.04840 -1.22950 164 3PZ 0.02304 -0.34435 0.10266 0.12663 -0.15635 165 4XX -0.08704 -0.43087 -0.12618 -0.24984 -0.20939 166 4YY -0.04330 0.03486 0.15339 0.01674 0.38887 167 4ZZ 0.11158 0.33006 0.01608 0.20992 -0.45720 168 4XY 0.01616 -0.01564 -0.06770 0.04721 0.07641 169 4XZ 0.03088 -0.14812 -0.32950 -0.17594 -0.29690 170 4YZ -0.16177 0.30279 -0.06312 -0.16868 0.11706 171 21 C 1S -0.00001 0.00000 0.00001 0.00000 0.06993 172 2S 0.00003 0.00000 -0.00004 0.00000 -0.52144 173 2PX 0.00004 0.00002 -0.00005 -0.00001 -0.55436 174 2PY 0.03669 0.03961 -0.07815 -0.03367 0.00003 175 2PZ -0.00001 0.00000 0.00002 0.00000 0.23176 176 3S 0.00014 0.00013 -0.00021 -0.00006 -2.02851 177 3PX 0.00003 0.00002 -0.00008 -0.00001 -0.79006 178 3PY 0.01459 0.01454 -0.18206 -0.15532 0.00001 179 3PZ -0.00001 -0.00003 -0.00004 0.00001 0.12650 180 4XX -0.00002 -0.00006 -0.00003 0.00002 -0.23346 181 4YY 0.00004 0.00002 0.00003 0.00003 0.04858 182 4ZZ -0.00003 0.00003 0.00002 -0.00004 0.36121 183 4XY -0.08028 0.03108 -0.23880 -0.26931 0.00000 184 4XZ -0.00005 -0.00006 0.00003 0.00002 0.43925 185 4YZ -0.14739 0.03221 -0.17269 -0.22905 -0.00002 186 22 H 1S 0.00002 0.00003 0.00000 0.00000 -0.05129 187 2S -0.00002 -0.00004 0.00000 0.00002 0.09249 188 23 H 1S -0.00001 -0.00003 0.00001 0.00002 0.09866 189 2S -0.00001 0.00001 0.00004 -0.00001 0.16894 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64875 2.67413 2.69191 2.70152 1 1 C 1S 0.03413 -0.09824 -0.01674 -0.02484 0.03177 2 2S 0.01165 -0.30061 -0.03265 0.09101 -0.02882 3 2PX -0.05894 0.02227 0.02890 0.07516 -0.00742 4 2PY 0.28027 0.22316 -0.07153 -0.04758 -0.26001 5 2PZ 0.31082 -0.14285 -0.04402 -0.24032 -0.02431 6 3S -0.97651 5.02828 0.68577 1.02060 -0.61851 7 3PX -0.11728 0.58139 0.31121 0.10568 0.14342 8 3PY 0.03716 1.51062 -0.19761 -0.40680 -0.46456 9 3PZ 0.54163 -1.79946 -0.53077 -0.46972 -0.13082 10 4XX 0.27179 -0.60352 -0.01110 -0.11513 0.16657 11 4YY -0.12325 0.52898 -0.12859 -0.21168 -0.48019 12 4ZZ -0.17623 0.09115 0.07267 0.44484 0.32382 13 4XY 0.06321 0.11779 -0.26695 -0.07479 0.30690 14 4XZ -0.01306 -0.27534 -0.31291 -0.26520 0.09529 15 4YZ -0.38479 -0.21207 0.24039 0.16972 -0.00809 16 2 C 1S -0.05413 0.05195 0.02388 0.00078 0.03844 17 2S 0.04561 0.62917 0.08557 -0.04816 0.13436 18 2PX -0.00929 0.04059 0.03456 0.13811 -0.04852 19 2PY 0.15266 0.03795 -0.05983 -0.07917 -0.04818 20 2PZ 0.18910 -0.17895 -0.15329 -0.29826 0.10050 21 3S 1.38306 -3.38524 -1.14347 -0.30698 -0.97080 22 3PX 0.05250 -0.08670 -0.27447 0.47240 -0.25838 23 3PY 0.60144 -1.77729 -0.46341 -0.09663 -0.30579 24 3PZ 0.30090 -0.49060 -0.16024 -0.94193 0.14638 25 4XX -0.18381 0.23228 0.17969 0.30631 -0.17229 26 4YY -0.40611 -0.20135 -0.06952 -0.24821 0.04780 27 4ZZ 0.51749 -0.11924 -0.19352 -0.12392 0.13610 28 4XY -0.06497 -0.01227 -0.20369 0.24688 -0.02782 29 4XZ -0.49746 0.14840 -0.13583 -0.23654 0.36044 30 4YZ 0.21664 -0.23658 -0.02104 -0.64362 0.00360 31 3 C 1S -0.05412 -0.05194 -0.02389 0.00079 -0.03845 32 2S 0.04564 -0.62917 -0.08554 -0.04807 -0.13433 33 2PX -0.00928 -0.04059 -0.03458 0.13807 0.04855 34 2PY -0.15267 0.03797 -0.05989 0.07921 -0.04819 35 2PZ 0.18913 0.17890 0.15337 -0.29821 -0.10053 36 3S 1.38331 3.38483 1.14372 -0.30731 0.97102 37 3PX 0.05256 0.08696 0.27452 0.47241 0.25858 38 3PY -0.60168 -1.77709 -0.46351 0.09693 -0.30585 39 3PZ 0.30099 0.49034 0.16044 -0.94193 -0.14653 40 4XX -0.18391 -0.23221 -0.17973 0.30633 0.17230 41 4YY -0.40603 0.20143 0.06944 -0.24836 -0.04794 42 4ZZ 0.51747 0.11911 0.19364 -0.12379 -0.13602 43 4XY 0.06506 -0.01235 -0.20371 -0.24680 -0.02781 44 4XZ -0.49745 -0.14824 0.13577 -0.23653 -0.36060 45 4YZ -0.21685 -0.23650 -0.02119 0.64359 0.00364 46 4 C 1S 0.03416 0.09824 0.01675 -0.02484 -0.03177 47 2S 0.01181 0.30062 0.03264 0.09101 0.02883 48 2PX -0.05889 -0.02228 -0.02892 0.07514 0.00745 49 2PY -0.28017 0.22322 -0.07160 0.04765 -0.26006 50 2PZ 0.31080 0.14279 0.04411 -0.24033 0.02430 51 3S -0.97801 -5.02796 -0.68609 1.02075 0.61853 52 3PX -0.11734 -0.58151 -0.31122 0.10563 -0.14337 53 3PY -0.03657 1.51042 -0.19777 0.40683 -0.46452 54 3PZ 0.54204 1.79942 0.53093 -0.46977 0.13080 55 4XX 0.27203 0.60344 0.01123 -0.11518 -0.16661 56 4YY -0.12359 -0.52891 0.12851 -0.21170 0.48021 57 4ZZ -0.17616 -0.09113 -0.07276 0.44490 -0.32377 58 4XY -0.06308 0.11796 -0.26702 0.07468 0.30680 59 4XZ -0.01311 0.27534 0.31291 -0.26510 -0.09530 60 4YZ 0.38472 -0.21217 0.24055 -0.16975 -0.00798 61 5 H 1S -0.10220 -0.23669 0.04226 -0.12051 -0.05014 62 2S -0.06371 0.54345 0.05479 0.11276 0.04471 63 6 H 1S -0.10215 0.23670 -0.04226 -0.12055 0.05010 64 2S -0.06386 -0.54341 -0.05482 0.11280 -0.04470 65 7 C 1S -0.00056 -0.02801 -0.03238 -0.00366 -0.03665 66 2S -0.09758 -0.06955 0.02609 0.00390 -0.13768 67 2PX -0.07303 0.06512 -0.05220 -0.04973 0.04108 68 2PY -0.01539 0.16754 0.13824 -0.02815 0.24574 69 2PZ -0.02380 -0.00981 0.04918 0.04010 -0.03654 70 3S 0.17625 0.88786 1.13251 0.11511 1.35677 71 3PX -0.05861 0.31581 -0.02486 -0.06621 0.21492 72 3PY 0.01156 0.39836 0.47806 -0.00562 0.74075 73 3PZ 0.14014 -0.01789 0.06084 0.04137 0.13406 74 4XX 0.00114 -0.15798 -0.14296 0.01817 -0.28340 75 4YY 0.00509 0.30329 0.26162 -0.00727 0.47772 76 4ZZ 0.04352 -0.14343 -0.14216 0.01142 -0.14483 77 4XY -0.04983 -0.00765 0.01439 0.04383 0.04210 78 4XZ -0.12473 0.13191 -0.07357 -0.05760 0.03476 79 4YZ 0.03505 0.07098 0.13439 -0.03427 0.16971 80 8 H 1S -0.07153 -0.06441 -0.11104 0.00689 -0.13248 81 2S 0.09419 -0.03094 0.02664 -0.02257 0.14491 82 9 C 1S -0.00057 0.02801 0.03238 -0.00367 0.03664 83 2S -0.09777 0.06957 -0.02612 0.00385 0.13763 84 2PX -0.07303 -0.06512 0.05220 -0.04974 -0.04108 85 2PY 0.01530 0.16751 0.13825 0.02813 0.24573 86 2PZ -0.02385 0.00983 -0.04916 0.04011 0.03656 87 3S 0.17705 -0.88787 -1.13246 0.11554 -1.35671 88 3PX -0.05856 -0.31577 0.02487 -0.06626 -0.21490 89 3PY -0.01191 0.39844 0.47808 0.00543 0.74079 90 3PZ 0.14037 0.01790 -0.06072 0.04152 -0.13392 91 4XX 0.00105 0.15797 0.14294 0.01815 0.28340 92 4YY 0.00525 -0.30333 -0.26165 -0.00724 -0.47776 93 4ZZ 0.04349 0.14346 0.14220 0.01143 0.14487 94 4XY 0.04985 -0.00763 0.01439 -0.04384 0.04211 95 4XZ -0.12469 -0.13189 0.07356 -0.05763 -0.03476 96 4YZ -0.03508 0.07089 0.13431 0.03425 0.16958 97 10 H 1S -0.07157 0.06439 0.11101 0.00687 0.13244 98 2S 0.09429 0.03089 -0.02659 -0.02251 -0.14489 99 11 H 1S 0.21214 -0.07821 -0.05453 0.12658 0.00994 100 2S 0.01095 0.32951 0.18031 -0.07055 0.05797 101 12 H 1S 0.21214 0.07818 0.05455 0.12658 -0.00987 102 2S 0.01092 -0.32957 -0.18030 -0.07053 -0.05799 103 13 C 1S 0.02390 0.03326 -0.04117 0.03996 0.00897 104 2S -0.03244 0.11058 0.09430 -0.08821 -0.10483 105 2PX 0.09882 0.07554 0.02227 0.13929 0.11317 106 2PY -0.10494 0.03637 -0.20041 -0.05917 -0.08080 107 2PZ -0.10331 -0.06903 -0.00118 -0.13512 -0.07852 108 3S -0.42222 -1.90168 0.33783 -0.74413 -0.19248 109 3PX 0.21716 0.22254 0.09226 0.26654 0.00269 110 3PY 0.01087 0.55299 -0.58799 -0.23394 -0.51681 111 3PZ -0.14157 -0.36548 -0.32595 -0.26553 -0.41902 112 4XX -0.03598 -0.00312 -0.40772 -0.05012 -0.02421 113 4YY -0.03377 -0.12032 0.64050 0.13755 0.21822 114 4ZZ 0.14044 0.16690 -0.38157 -0.00644 -0.12915 115 4XY 0.17688 -0.07106 -0.09542 0.16359 0.20606 116 4XZ 0.16105 -0.00152 0.01975 0.31308 0.22976 117 4YZ -0.12555 0.05695 0.16671 -0.19237 -0.27281 118 14 H 1S -0.06010 0.00903 0.10633 -0.05582 -0.09904 119 2S 0.05516 0.06568 -0.07644 -0.01119 0.02804 120 15 H 1S -0.04859 0.11854 0.13749 -0.01475 -0.01269 121 2S -0.02624 0.00983 -0.01620 0.00721 0.16676 122 16 C 1S 0.02389 -0.03327 0.04116 0.03997 -0.00896 123 2S -0.03244 -0.11058 -0.09430 -0.08824 0.10481 124 2PX 0.09882 -0.07557 -0.02224 0.13930 -0.11311 125 2PY 0.10501 0.03633 -0.20040 0.05918 -0.08079 126 2PZ -0.10330 0.06905 0.00117 -0.13515 0.07846 127 3S -0.42192 1.90180 -0.33777 -0.74440 0.19222 128 3PX 0.21706 -0.22266 -0.09219 0.26655 -0.00250 129 3PY -0.01054 0.55295 -0.58807 0.23394 -0.51679 130 3PZ -0.14169 0.36559 0.32592 -0.26555 0.41890 131 4XX -0.03602 0.00315 0.40776 -0.04999 0.02415 132 4YY -0.03368 0.12030 -0.64057 0.13742 -0.21811 133 4ZZ 0.14035 -0.16692 0.38161 -0.00639 0.12913 134 4XY -0.17692 -0.07105 -0.09524 -0.16370 0.20604 135 4XZ 0.16105 0.00148 -0.01981 0.31309 -0.22959 136 4YZ 0.12558 0.05695 0.16661 0.19251 -0.27281 137 17 H 1S -0.06011 -0.00902 -0.10632 -0.05583 0.09903 138 2S 0.05514 -0.06567 0.07645 -0.01117 -0.02803 139 18 H 1S -0.04856 -0.11853 -0.13750 -0.01478 0.01267 140 2S -0.02618 -0.00984 0.01619 0.00723 -0.16677 141 19 O 1S 0.01344 -0.02872 -0.00077 0.00859 -0.01841 142 2S 0.22246 -0.12042 0.13257 0.02272 -0.17856 143 2PX -0.00284 0.04676 0.03850 -0.01590 0.03129 144 2PY 0.02111 0.02673 0.01906 0.00300 0.01288 145 2PZ -0.00242 0.00459 -0.01575 0.00280 -0.01092 146 3S -0.73474 0.60900 -0.29417 -0.16292 0.55993 147 3PX -0.03772 -0.14283 -0.14033 -0.05252 -0.18030 148 3PY -0.31309 0.21035 -0.11303 -0.03581 0.24495 149 3PZ 0.03277 -0.08070 0.06899 0.06906 -0.02532 150 4XX 0.07718 -0.03772 -0.00157 -0.03445 -0.04856 151 4YY -0.15850 0.09908 -0.00946 0.07960 0.15059 152 4ZZ 0.14240 -0.17443 0.00747 -0.00104 -0.11921 153 4XY 0.00328 -0.10304 -0.03276 -0.04736 -0.12655 154 4XZ 0.02792 -0.10521 0.07225 0.08319 -0.09629 155 4YZ 0.02022 -0.05599 -0.00450 0.02039 -0.04133 156 20 O 1S 0.01343 0.02872 0.00077 0.00859 0.01841 157 2S 0.22240 0.12041 -0.13254 0.02276 0.17862 158 2PX -0.00283 -0.04675 -0.03850 -0.01590 -0.03129 159 2PY -0.02111 0.02673 0.01905 -0.00301 0.01286 160 2PZ -0.00243 -0.00460 0.01575 0.00281 0.01091 161 3S -0.73464 -0.60893 0.29407 -0.16306 -0.56009 162 3PX -0.03782 0.14281 0.14031 -0.05256 0.18030 163 3PY 0.31300 0.21029 -0.11298 0.03585 0.24503 164 3PZ 0.03282 0.08071 -0.06899 0.06908 0.02536 165 4XX 0.07713 0.03773 0.00158 -0.03446 0.04860 166 4YY -0.15843 -0.09907 0.00943 0.07960 -0.15064 167 4ZZ 0.14239 0.17441 -0.00745 -0.00104 0.11924 168 4XY -0.00325 -0.10304 -0.03274 0.04737 -0.12656 169 4XZ 0.02785 0.10517 -0.07225 0.08321 0.09627 170 4YZ -0.02026 -0.05603 -0.00449 -0.02038 -0.04136 171 21 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 172 2S 0.09362 -0.00004 0.00001 0.00621 0.00001 173 2PX 0.13573 -0.00002 0.00001 -0.00717 0.00001 174 2PY -0.00004 0.20429 -0.03169 0.00001 0.25236 175 2PZ -0.06341 0.00002 0.00000 0.00813 0.00001 176 3S 0.55681 0.00000 0.00001 0.01197 0.00007 177 3PX 0.27118 0.00002 0.00002 -0.04996 0.00003 178 3PY -0.00005 0.27728 0.03399 0.00000 0.31155 179 3PZ -0.05904 0.00003 -0.00001 -0.00059 0.00000 180 4XX 0.13482 0.00001 0.00002 -0.04559 0.00003 181 4YY -0.07097 0.00001 -0.00001 0.02727 0.00001 182 4ZZ -0.08713 -0.00002 -0.00001 -0.00995 -0.00004 183 4XY -0.00005 0.24085 -0.02570 0.00000 0.30099 184 4XZ -0.13232 0.00002 -0.00001 0.02868 0.00001 185 4YZ 0.00001 -0.18607 -0.04125 0.00001 -0.17873 186 22 H 1S -0.00398 0.00000 0.00000 0.00061 -0.00001 187 2S 0.00094 0.00001 0.00000 -0.03055 0.00000 188 23 H 1S -0.02426 0.00000 0.00000 0.00771 0.00001 189 2S -0.03189 0.00000 0.00000 -0.01809 -0.00001 171 172 173 174 175 V V V V V Eigenvalues -- 2.75477 2.76757 2.80345 2.88869 2.89677 1 1 C 1S 0.04009 -0.00684 -0.00407 -0.00283 -0.00577 2 2S 0.23154 -0.07713 -0.23612 0.02888 0.00800 3 2PX -0.01061 0.01545 0.00220 0.01023 -0.00755 4 2PY 0.10299 -0.04753 -0.00632 -0.06862 -0.00449 5 2PZ 0.13176 -0.04104 0.08864 -0.06100 -0.01926 6 3S -2.98559 0.29253 -0.54908 0.35874 0.15280 7 3PX -0.51817 0.01647 -0.20609 0.09571 0.01417 8 3PY -0.56409 -0.02832 0.05732 -0.11451 -0.07279 9 3PZ 1.49670 -0.16292 0.28932 -0.30999 -0.06278 10 4XX 0.19135 -0.03666 0.04932 -0.01636 -0.01636 11 4YY 0.14182 0.00672 -0.04346 -0.10201 -0.02360 12 4ZZ -0.31682 0.07790 0.04161 0.10150 0.02995 13 4XY -0.17766 -0.01883 -0.14245 0.00255 -0.00837 14 4XZ 0.08873 -0.00783 -0.02217 -0.02962 0.00272 15 4YZ 0.04739 0.05939 0.03037 0.04502 0.02820 16 2 C 1S -0.06142 -0.00198 -0.03631 0.00856 -0.00698 17 2S -0.71479 -0.01995 -0.69340 0.23851 -0.03875 18 2PX 0.09116 0.01404 0.01625 0.00755 0.00012 19 2PY 0.00834 -0.02065 -0.09558 0.01192 -0.01434 20 2PZ 0.07774 -0.05724 -0.03391 -0.06634 -0.02084 21 3S 3.71185 -0.05304 1.82137 -0.73258 0.16805 22 3PX 0.30032 0.05128 -0.25783 0.09340 0.08899 23 3PY 1.68665 -0.06065 0.93179 -0.35436 0.08129 24 3PZ 0.04731 -0.21169 0.13372 -0.13972 -0.23505 25 4XX -0.04681 0.05626 0.13143 -0.00855 0.02637 26 4YY 0.18337 -0.01418 0.00448 -0.03837 -0.02695 27 4ZZ 0.07066 -0.06626 0.01642 -0.06545 -0.01395 28 4XY 0.15336 0.04110 -0.13477 0.04459 0.03966 29 4XZ -0.37436 0.02772 -0.04925 0.01287 -0.01006 30 4YZ 0.12631 -0.08854 0.02991 -0.09306 -0.06197 31 3 C 1S 0.06142 -0.00202 0.03631 -0.00857 -0.00696 32 2S 0.71483 -0.02038 0.69341 -0.23857 -0.03834 33 2PX -0.09116 0.01409 -0.01621 -0.00756 0.00012 34 2PY 0.00832 0.02065 -0.09559 0.01194 0.01432 35 2PZ -0.07776 -0.05718 0.03395 0.06629 -0.02095 36 3S -3.71175 -0.05061 -1.82146 0.73284 0.16689 37 3PX -0.30047 0.05152 0.25774 -0.09319 0.08923 38 3PY 1.68655 0.05954 0.93181 -0.35452 -0.08076 39 3PZ -0.04724 -0.21170 -0.13356 0.13921 -0.23533 40 4XX 0.04673 0.05623 -0.13148 0.00859 0.02635 41 4YY -0.18330 -0.01408 -0.00449 0.03832 -0.02702 42 4ZZ -0.07066 -0.06620 -0.01635 0.06540 -0.01405 43 4XY 0.15333 -0.04123 -0.13476 0.04451 -0.03975 44 4XZ 0.37429 0.02745 0.04921 -0.01285 -0.01006 45 4YZ 0.12637 0.08844 0.02986 -0.09293 0.06212 46 4 C 1S -0.04009 -0.00681 0.00407 0.00282 -0.00578 47 2S -0.23155 -0.07700 0.23611 -0.02888 0.00807 48 2PX 0.01059 0.01544 -0.00220 -0.01023 -0.00754 49 2PY 0.10300 0.04744 -0.00633 -0.06862 0.00460 50 2PZ -0.13175 -0.04094 -0.08860 0.06095 -0.01935 51 3S 2.98561 0.29070 0.54898 -0.35838 0.15325 52 3PX 0.51820 0.01610 0.20606 -0.09566 0.01429 53 3PY -0.56389 0.02868 0.05735 -0.11439 0.07309 54 3PZ -1.49677 -0.16196 -0.28926 0.30983 -0.06327 55 4XX -0.19132 -0.03656 -0.04927 0.01633 -0.01639 56 4YY -0.14187 0.00687 0.04344 0.10196 -0.02376 57 4ZZ 0.31683 0.07766 -0.04165 -0.10142 0.03011 58 4XY -0.17766 0.01892 -0.14247 0.00254 0.00836 59 4XZ -0.08871 -0.00774 0.02216 0.02961 0.00270 60 4YZ 0.04733 -0.05940 0.03043 0.04498 -0.02830 61 5 H 1S 0.10428 0.00496 0.00491 -0.00118 -0.00085 62 2S -0.36885 0.02772 -0.07088 0.05305 0.00961 63 6 H 1S -0.10427 0.00502 -0.00491 0.00117 -0.00084 64 2S 0.36885 0.02747 0.07087 -0.05303 0.00968 65 7 C 1S -0.01737 0.02572 0.10053 -0.00373 0.02890 66 2S 0.00426 -0.06327 0.63335 -0.20455 -0.20193 67 2PX -0.02880 0.22952 0.24529 -0.13251 0.32606 68 2PY 0.27678 0.17630 -0.24856 -0.23383 0.09495 69 2PZ -0.02607 -0.18635 -0.01824 0.07541 -0.23194 70 3S 0.62623 -0.64830 -5.68948 0.65292 -0.96225 71 3PX 0.14738 0.23309 0.84048 -0.12282 0.41110 72 3PY 0.65995 0.15123 -2.19787 0.18147 0.30207 73 3PZ -0.16896 -0.24489 -1.97490 0.39360 -0.33879 74 4XX -0.38262 0.02212 0.14745 0.16383 -0.23957 75 4YY 0.60754 -0.04232 -0.44184 -0.44559 0.21240 76 4ZZ -0.10279 0.01675 0.14848 0.30433 -0.04893 77 4XY 0.04839 -0.21666 0.03090 -0.44373 -0.14529 78 4XZ -0.09797 0.22501 0.35905 -0.19012 0.38427 79 4YZ 0.21481 0.23305 -0.20340 0.54171 0.09500 80 8 H 1S -0.19039 -0.04253 0.15230 -0.32092 0.04733 81 2S 0.17954 0.04733 -0.67140 0.26523 0.01346 82 9 C 1S 0.01738 0.02570 -0.10054 0.00378 0.02890 83 2S -0.00439 -0.06329 -0.63343 0.20420 -0.20230 84 2PX 0.02901 0.22948 -0.24532 0.13309 0.32580 85 2PY 0.27667 -0.17649 -0.24856 -0.23400 -0.09453 86 2PZ 0.02596 -0.18636 0.01820 -0.07587 -0.23180 87 3S -0.62660 -0.64753 5.68975 -0.65470 -0.96096 88 3PX -0.14723 0.23332 -0.84051 0.12355 0.41092 89 3PY 0.65974 -0.15183 -2.19804 0.18095 -0.30238 90 3PZ 0.16901 -0.24506 1.97465 -0.39419 -0.33811 91 4XX 0.38263 0.02175 -0.14739 -0.16429 -0.23931 92 4YY -0.60760 -0.04177 0.44187 0.44586 0.21169 93 4ZZ 0.10285 0.01666 -0.14854 -0.30427 -0.04840 94 4XY 0.04853 0.21664 0.03098 -0.44346 0.14600 95 4XZ 0.09813 0.22495 -0.35903 0.19074 0.38393 96 4YZ 0.21449 -0.23327 -0.20325 0.54164 -0.09595 97 10 H 1S 0.19035 -0.04275 -0.15227 0.32098 0.04674 98 2S -0.17944 0.04748 0.67133 -0.26519 0.01393 99 11 H 1S 0.12088 -0.01527 -0.00922 -0.01745 0.00371 100 2S -0.40310 -0.00141 -0.13128 0.08979 0.03040 101 12 H 1S -0.12092 -0.01519 0.00922 0.01747 0.00367 102 2S 0.40313 -0.00171 0.13130 -0.08973 0.03051 103 13 C 1S -0.04107 0.00382 -0.02652 0.00788 0.00898 104 2S -0.30564 0.06492 -0.18183 0.03303 0.08220 105 2PX -0.09183 -0.00979 -0.04023 0.02267 -0.00200 106 2PY 0.10022 -0.00975 -0.03299 0.01451 -0.02571 107 2PZ 0.12908 -0.00326 0.02935 -0.00380 -0.01685 108 3S 2.30946 -0.15702 1.41850 -0.41531 -0.29683 109 3PX -0.86210 0.11233 -0.16075 -0.05273 0.17937 110 3PY -0.06843 -0.03086 -0.48412 0.12863 -0.02555 111 3PZ 0.59042 -0.04396 0.19845 -0.06235 -0.06537 112 4XX 0.10759 -0.00547 -0.06038 0.00156 -0.02326 113 4YY -0.28577 0.01140 0.13275 -0.03258 0.01681 114 4ZZ 0.18438 -0.03011 -0.05836 0.04679 -0.00447 115 4XY -0.05979 0.02090 -0.00155 -0.00804 0.02346 116 4XZ -0.23439 0.03211 0.01065 -0.03176 0.03966 117 4YZ 0.06908 -0.00254 -0.01762 0.01266 -0.00451 118 14 H 1S -0.15923 0.03409 -0.04613 -0.00620 0.03495 119 2S -0.02306 -0.04115 -0.01940 0.03651 -0.02684 120 15 H 1S -0.04772 -0.00819 -0.04931 0.04264 -0.00125 121 2S 0.04724 -0.02373 -0.06044 0.05311 -0.04001 122 16 C 1S 0.04108 0.00379 0.02652 -0.00786 0.00899 123 2S 0.30570 0.06467 0.18184 -0.03290 0.08224 124 2PX 0.09181 -0.00984 0.04023 -0.02267 -0.00197 125 2PY 0.10026 0.00968 -0.03298 0.01455 0.02568 126 2PZ -0.12908 -0.00317 -0.02935 0.00377 -0.01685 127 3S -2.30961 -0.15533 -1.41847 0.41477 -0.29738 128 3PX 0.86219 0.11164 0.16080 0.05304 0.17921 129 3PY -0.06825 0.03095 -0.48411 0.12868 0.02538 130 3PZ -0.59050 -0.04355 -0.19848 0.06225 -0.06543 131 4XX -0.10756 -0.00540 0.06036 -0.00160 -0.02324 132 4YY 0.28575 0.01120 -0.13277 0.03262 0.01673 133 4ZZ -0.18442 -0.02995 0.05837 -0.04679 -0.00438 134 4XY -0.05989 -0.02087 -0.00151 -0.00809 -0.02346 135 4XZ 0.23442 0.03195 -0.01067 0.03183 0.03959 136 4YZ 0.06916 0.00251 -0.01764 0.01268 0.00450 137 17 H 1S 0.15925 0.03394 0.04612 0.00626 0.03493 138 2S 0.02302 -0.04115 0.01941 -0.03656 -0.02676 139 18 H 1S 0.04771 -0.00821 0.04932 -0.04264 -0.00118 140 2S -0.04726 -0.02367 0.06043 -0.05318 -0.03990 141 19 O 1S -0.01468 -0.04984 -0.04007 -0.02617 0.00112 142 2S -0.26069 -0.36216 -0.94372 0.06574 -0.02151 143 2PX 0.01768 -0.00627 -0.05332 0.03045 -0.04155 144 2PY 0.02375 0.07156 -0.04090 0.03665 0.04492 145 2PZ -0.01768 -0.00743 0.00701 -0.02096 0.02913 146 3S 0.82376 1.47202 3.20308 0.03526 0.05326 147 3PX -0.14448 0.21234 0.49516 -0.33273 1.16869 148 3PY 0.28274 0.22311 1.09309 -0.06670 -0.40313 149 3PZ 0.00184 -0.21683 -0.27006 0.14329 -0.74068 150 4XX -0.04757 0.43942 0.08281 -0.00732 0.12989 151 4YY 0.17838 -0.49115 0.28936 -0.16306 -0.29239 152 4ZZ -0.09565 -0.15916 -0.39871 -0.01179 0.23152 153 4XY -0.21372 -0.17142 -0.17587 -0.45649 0.72921 154 4XZ -0.04539 -0.50858 -0.22184 -0.15630 -0.27753 155 4YZ -0.02079 0.04612 0.02964 0.26774 -0.42528 156 20 O 1S 0.01465 -0.04986 0.04007 0.02617 0.00107 157 2S 0.26054 -0.36236 0.94380 -0.06579 -0.02143 158 2PX -0.01769 -0.00625 0.05330 -0.03052 -0.04150 159 2PY 0.02367 -0.07158 -0.04092 0.03656 -0.04499 160 2PZ 0.01769 -0.00745 -0.00702 0.02101 0.02909 161 3S -0.82303 1.47265 -3.20334 -0.03505 0.05344 162 3PX 0.14466 0.21221 -0.49518 0.33479 1.16801 163 3PY 0.28277 -0.22328 1.09314 -0.06599 0.40328 164 3PZ -0.00200 -0.21688 0.27024 -0.14462 -0.74032 165 4XX 0.04796 0.43935 -0.08282 0.00756 0.12990 166 4YY -0.17884 -0.49100 -0.28935 0.16245 -0.29275 167 4ZZ 0.09559 -0.15923 0.39876 0.01226 0.23155 168 4XY -0.21363 0.17167 -0.17589 -0.45777 -0.72831 169 4XZ 0.04498 -0.50858 0.22183 0.15571 -0.27789 170 4YZ -0.02083 -0.04614 0.02954 0.26849 0.42471 171 21 C 1S 0.00000 0.02963 -0.00001 -0.00007 -0.07565 172 2S 0.00003 -0.04881 -0.00002 0.00020 0.24774 173 2PX 0.00000 -0.10819 0.00000 0.00035 0.41027 174 2PY 0.32330 -0.00011 0.68820 0.28778 -0.00030 175 2PZ 0.00002 0.03155 0.00005 -0.00010 -0.13351 176 3S -0.00014 -0.80447 0.00014 0.00181 2.09087 177 3PX 0.00004 -0.01691 0.00002 0.00042 0.48086 178 3PY 0.36170 -0.00014 0.41795 0.31163 -0.00031 179 3PZ 0.00001 -0.00428 -0.00003 -0.00008 -0.13866 180 4XX 0.00020 0.49024 -0.00003 -0.00012 -0.14627 181 4YY -0.00024 -0.73192 0.00005 0.00048 0.57308 182 4ZZ 0.00004 0.30944 -0.00006 -0.00039 -0.45029 183 4XY 0.37874 -0.00013 0.64669 0.27623 -0.00027 184 4XZ -0.00001 -0.07888 0.00004 -0.00002 -0.03922 185 4YZ -0.21386 0.00001 -0.24198 0.02156 0.00008 186 22 H 1S -0.00005 -0.09588 -0.00001 -0.00005 -0.05688 187 2S 0.00007 0.19045 -0.00003 -0.00010 -0.12890 188 23 H 1S -0.00001 -0.06418 0.00001 0.00000 0.01025 189 2S 0.00004 0.18124 0.00000 -0.00016 -0.17268 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01185 4.12433 1 1 C 1S 0.00194 0.03545 -0.04249 0.01060 0.02409 2 2S -0.01621 -0.24354 -0.02641 -0.10543 -0.29670 3 2PX -0.06401 -0.00054 0.00423 -0.01506 0.03563 4 2PY 0.40655 -0.03705 0.05013 -0.00437 0.02148 5 2PZ 0.24606 0.10814 -0.05050 0.02215 -0.05309 6 3S -0.21725 -1.38551 1.17623 -0.05918 0.98205 7 3PX -0.16135 -0.34366 0.13383 -0.01877 0.10271 8 3PY 1.38266 -0.31127 0.32671 0.00333 0.27387 9 3PZ 0.97344 0.63016 -0.45367 0.03589 -0.48296 10 4XX -0.00478 0.24462 -0.22836 0.06159 0.06731 11 4YY 0.64549 -0.23483 0.28340 0.04530 0.22400 12 4ZZ -0.62297 0.15390 -0.09397 0.01960 0.19051 13 4XY 0.13848 0.05699 -0.14543 -0.01290 -0.00193 14 4XZ 0.18796 -0.05257 0.07166 0.02766 -0.03248 15 4YZ -0.36664 -0.47020 0.54594 -0.00452 0.02982 16 2 C 1S -0.00653 -0.05213 0.02010 0.02129 -0.00054 17 2S 0.09691 -0.35704 -0.32858 -0.35013 0.48901 18 2PX -0.12177 0.00976 0.02299 -0.00069 -0.00824 19 2PY 0.12835 0.00596 -0.09202 -0.01531 0.00355 20 2PZ 0.31021 0.10857 -0.17198 0.01097 -0.03403 21 3S 0.71208 2.19385 -0.31338 0.34432 -1.33238 22 3PX -0.58023 0.09650 -0.21529 0.02611 0.03084 23 3PY 0.20467 1.00319 -0.07225 0.22750 -0.79757 24 3PZ 1.32171 -0.06928 -0.12059 -0.14599 0.02958 25 4XX -0.20193 0.04296 0.10824 0.15655 -0.15521 26 4YY 0.06407 -0.29907 0.37345 0.12159 -0.12574 27 4ZZ 0.21665 0.32920 -0.32809 0.15167 -0.18016 28 4XY -0.24068 -0.02019 -0.00169 0.00231 0.00909 29 4XZ 0.06490 -0.27473 0.27252 -0.01694 0.08255 30 4YZ 0.56788 -0.01059 -0.00963 -0.02035 -0.01425 31 3 C 1S 0.00653 0.05214 -0.02009 0.02128 0.00034 32 2S -0.09692 0.35702 0.32855 -0.35013 -0.48784 33 2PX 0.12174 -0.00974 -0.02295 -0.00070 0.00825 34 2PY 0.12839 0.00595 -0.09203 0.01532 0.00349 35 2PZ -0.31020 -0.10855 0.17197 0.01097 0.03409 36 3S -0.71206 -2.19386 0.31329 0.34436 1.33305 37 3PX 0.58017 -0.09663 0.21533 0.02619 -0.03070 38 3PY 0.20487 1.00317 -0.07219 -0.22753 -0.79764 39 3PZ -1.32175 0.06939 0.12061 -0.14610 -0.02974 40 4XX 0.20201 -0.04299 -0.10826 0.15655 0.15456 41 4YY -0.06420 0.29909 -0.37342 0.12158 0.12496 42 4ZZ -0.21659 -0.32917 0.32811 0.15167 0.17955 43 4XY -0.24062 -0.02025 -0.00162 -0.00231 0.00905 44 4XZ -0.06500 0.27470 -0.27250 -0.01694 -0.08264 45 4YZ 0.56789 -0.01050 -0.00974 0.02035 -0.01425 46 4 C 1S -0.00195 -0.03545 0.04250 0.01060 -0.02436 47 2S 0.01619 0.24355 0.02642 -0.10545 0.29861 48 2PX 0.06394 0.00054 -0.00423 -0.01506 -0.03561 49 2PY 0.40658 -0.03706 0.05013 0.00437 0.02141 50 2PZ -0.24603 -0.10813 0.05050 0.02215 0.05306 51 3S 0.21728 1.38543 -1.17624 -0.05911 -0.98151 52 3PX 0.16115 0.34369 -0.13386 -0.01878 -0.10282 53 3PY 1.38275 -0.31119 0.32664 -0.00330 0.27389 54 3PZ -0.97335 -0.63016 0.45370 0.03586 0.48311 55 4XX 0.00473 -0.24462 0.22839 0.06158 -0.06839 56 4YY -0.64540 0.23491 -0.28350 0.04531 -0.22502 57 4ZZ 0.62293 -0.15397 0.09404 0.01961 -0.19159 58 4XY 0.13858 0.05691 -0.14533 0.01291 -0.00190 59 4XZ -0.18788 0.05264 -0.07175 0.02766 0.03249 60 4YZ -0.36680 -0.47013 0.54589 0.00452 0.02980 61 5 H 1S 0.00508 -0.21478 0.21439 0.00763 -0.02681 62 2S -0.02161 -0.06655 -0.00719 -0.00076 0.14022 63 6 H 1S -0.00507 0.21478 -0.21439 0.00762 0.02693 64 2S 0.02162 0.06655 0.00719 -0.00076 -0.14051 65 7 C 1S 0.00367 0.05433 0.03780 0.00128 0.08499 66 2S 0.00776 0.11716 0.14645 0.15155 -0.85761 67 2PX -0.01489 0.28904 0.27622 0.06702 -0.15698 68 2PY -0.01927 0.18230 0.14680 0.04210 0.10575 69 2PZ 0.00817 -0.16429 -0.12544 0.02322 0.05907 70 3S -0.26710 -2.62465 -2.08938 -0.95632 2.92266 71 3PX 0.17789 0.84815 0.76525 0.33910 -1.42627 72 3PY -0.16190 -0.37608 -0.22300 0.07601 0.59838 73 3PZ -0.15794 -1.38014 -1.23359 -0.43854 1.69729 74 4XX 0.01333 -0.19929 -0.17156 0.01441 0.46948 75 4YY -0.04305 0.19535 0.14087 -0.01768 0.52860 76 4ZZ 0.02468 0.01161 -0.04005 0.01133 0.39886 77 4XY -0.08452 -0.33236 -0.31365 0.07761 -0.00815 78 4XZ -0.00131 0.36043 0.34536 0.05412 -0.15225 79 4YZ 0.10922 0.27011 0.22164 -0.06954 0.01168 80 8 H 1S -0.08594 -0.13716 -0.10028 0.08417 -0.01869 81 2S -0.01991 -0.20337 -0.21254 -0.07802 0.50128 82 9 C 1S -0.00367 -0.05434 -0.03781 0.00128 -0.08524 83 2S -0.00776 -0.11720 -0.14651 0.15160 0.85934 84 2PX 0.01490 -0.28904 -0.27622 0.06703 0.15708 85 2PY -0.01928 0.18228 0.14677 -0.04211 0.10565 86 2PZ -0.00819 0.16430 0.12544 0.02322 -0.05908 87 3S 0.26699 2.62482 2.08954 -0.95625 -2.92248 88 3PX -0.17789 -0.84819 -0.76525 0.33903 1.42635 89 3PY -0.16197 -0.37623 -0.22309 -0.07597 0.59856 90 3PZ 0.15790 1.38016 1.23360 -0.43854 -1.69740 91 4XX -0.01335 0.19932 0.17157 0.01439 -0.47055 92 4YY 0.04304 -0.19542 -0.14092 -0.01769 -0.52951 93 4ZZ -0.02464 -0.01157 0.04008 0.01133 -0.39985 94 4XY -0.08451 -0.33232 -0.31360 -0.07761 -0.00816 95 4XZ 0.00131 -0.36049 -0.34540 0.05412 0.15230 96 4YZ 0.10922 0.27009 0.22162 0.06951 0.01165 97 10 H 1S 0.08594 0.13716 0.10027 0.08415 0.01881 98 2S 0.01992 0.20335 0.21251 -0.07801 -0.50146 99 11 H 1S 0.01989 -0.12499 0.16481 -0.01643 -0.00046 100 2S -0.04839 -0.11956 -0.09070 0.10146 0.20440 101 12 H 1S -0.01990 0.12498 -0.16482 -0.01643 0.00057 102 2S 0.04838 0.11956 0.09068 0.10144 -0.20457 103 13 C 1S 0.00079 -0.04247 0.01462 -0.00349 -0.01418 104 2S -0.02982 -0.23154 -0.15363 0.15360 0.53128 105 2PX 0.07580 -0.06199 0.06472 0.01318 -0.00694 106 2PY -0.12476 0.03600 -0.03852 -0.02595 0.00334 107 2PZ -0.08795 0.08293 -0.04308 -0.02070 -0.05048 108 3S -0.15510 1.84667 -0.02718 -0.26558 -1.18506 109 3PX 0.49733 -0.57174 -0.12103 0.15414 0.62700 110 3PY -0.75715 -0.29865 -0.13933 -0.01249 0.38963 111 3PZ -0.25191 0.29490 -0.04197 -0.08371 -0.13367 112 4XX -0.18935 0.02244 -0.00564 -0.07039 -0.17187 113 4YY 0.36487 0.03017 -0.00689 -0.03276 -0.20878 114 4ZZ -0.18382 -0.05647 0.13578 -0.05667 -0.18968 115 4XY 0.07604 -0.15434 0.18495 0.01805 0.00116 116 4XZ 0.22097 -0.11094 0.06754 0.04178 0.05872 117 4YZ -0.09468 0.12341 -0.17090 -0.00162 -0.00195 118 14 H 1S 0.02204 -0.07025 -0.10050 0.03223 0.12415 119 2S 0.02853 -0.04623 0.10962 -0.02981 -0.03724 120 15 H 1S -0.01129 -0.01645 -0.00715 0.00452 0.00959 121 2S -0.03330 0.02634 0.06464 -0.02361 -0.18404 122 16 C 1S -0.00079 0.04247 -0.01462 -0.00349 0.01391 123 2S 0.02984 0.23154 0.15364 0.15359 -0.52955 124 2PX -0.07578 0.06199 -0.06472 0.01317 0.00693 125 2PY -0.12478 0.03603 -0.03854 0.02596 0.00338 126 2PZ 0.08794 -0.08293 0.04309 -0.02070 0.05048 127 3S 0.15508 -1.84666 0.02723 -0.26547 1.18569 128 3PX -0.49722 0.57176 0.12103 0.15409 -0.62686 129 3PY -0.75724 -0.29855 -0.13932 0.01250 0.38948 130 3PZ 0.25186 -0.29492 0.04198 -0.08368 0.13360 131 4XX 0.18932 -0.02240 0.00559 -0.07038 0.17078 132 4YY -0.36484 -0.03023 0.00695 -0.03277 0.20785 133 4ZZ 0.18382 0.05649 -0.13581 -0.05667 0.18861 134 4XY 0.07615 -0.15435 0.18497 -0.01806 0.00117 135 4XZ -0.22095 0.11092 -0.06751 0.04177 -0.05872 136 4YZ -0.09476 0.12342 -0.17091 0.00163 -0.00198 137 17 H 1S -0.02204 0.07025 0.10051 0.03222 -0.12404 138 2S -0.02853 0.04624 -0.10961 -0.02981 0.03697 139 18 H 1S 0.01129 0.01645 0.00715 0.00452 -0.00948 140 2S 0.03330 -0.02634 -0.06464 -0.02361 0.18372 141 19 O 1S -0.00818 0.00901 0.00163 -0.39388 0.40270 142 2S -0.02821 -0.37931 -0.31926 -0.40223 0.63391 143 2PX 0.02230 -0.01398 -0.00487 -0.04679 0.04927 144 2PY -0.00406 0.02352 0.02236 -0.13947 0.16608 145 2PZ -0.00995 -0.01891 -0.01592 0.04423 -0.03966 146 3S 0.23022 1.26416 1.14209 4.81469 -5.56193 147 3PX -0.00834 1.19521 1.04466 0.11557 -0.85419 148 3PY 0.05890 0.01983 0.00979 0.97384 -0.87142 149 3PZ -0.01643 -0.65573 -0.58358 -0.16604 0.61622 150 4XX 0.00293 0.35194 0.29751 -1.26880 1.15517 151 4YY -0.03989 -0.25959 -0.24330 -1.17539 1.26418 152 4ZZ -0.00588 0.19256 0.14273 -1.33774 1.38002 153 4XY -0.03955 0.36819 0.32382 -0.09147 -0.14415 154 4XZ -0.03678 -0.33617 -0.30742 -0.08599 0.24425 155 4YZ 0.02816 -0.19807 -0.16600 0.00702 0.11712 156 20 O 1S 0.00818 -0.00901 -0.00163 -0.39383 -0.40279 157 2S 0.02818 0.37937 0.31931 -0.40219 -0.63409 158 2PX -0.02230 0.01399 0.00488 -0.04679 -0.04923 159 2PY -0.00407 0.02352 0.02236 0.13944 0.16611 160 2PZ 0.00995 0.01890 0.01592 0.04424 0.03968 161 3S -0.23011 -1.26427 -1.14219 4.81413 5.56329 162 3PX 0.00838 -1.19526 -1.04468 0.11559 0.85427 163 3PY 0.05889 0.01979 0.00976 -0.97373 -0.87173 164 3PZ 0.01640 0.65575 0.58358 -0.16615 -0.61647 165 4XX -0.00291 -0.35197 -0.29753 -1.26863 -1.15537 166 4YY 0.03986 0.25960 0.24331 -1.17524 -1.26445 167 4ZZ 0.00589 -0.19259 -0.14275 -1.33757 -1.38026 168 4XY -0.03955 0.36816 0.32378 0.09149 -0.14417 169 4XZ 0.03675 0.33622 0.30745 -0.08597 -0.24440 170 4YZ 0.02817 -0.19801 -0.16593 -0.00700 0.11719 171 21 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00003 172 2S -0.00001 0.00003 0.00002 0.95557 -0.00006 173 2PX 0.00000 0.00002 0.00002 -0.16551 -0.00004 174 2PY 0.05140 -0.24430 -0.21415 -0.00001 -0.05154 175 2PZ 0.00000 -0.00002 -0.00002 0.08559 0.00001 176 3S 0.00000 0.00000 0.00004 -2.06868 -0.00059 177 3PX 0.00000 0.00000 0.00001 -0.78674 -0.00017 178 3PY 0.04749 -0.62910 -0.54780 0.00003 -0.38789 179 3PZ 0.00000 -0.00006 -0.00006 0.18734 0.00011 180 4XX 0.00001 0.00002 0.00001 -0.59085 0.00005 181 4YY -0.00001 -0.00004 -0.00002 -0.37872 0.00009 182 4ZZ 0.00000 0.00002 0.00002 -0.54382 0.00009 183 4XY 0.03208 -0.31442 -0.27703 -0.00002 0.11059 184 4XZ 0.00000 -0.00003 -0.00002 0.03177 0.00004 185 4YZ 0.00783 0.13880 0.12345 0.00001 -0.00786 186 22 H 1S 0.00000 0.00000 -0.00001 0.21767 0.00004 187 2S 0.00000 0.00000 -0.00001 -0.05424 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.24393 0.00002 189 2S 0.00000 0.00002 0.00001 0.04120 0.00002 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22311 4.28837 4.36076 4.37990 1 1 C 1S -0.19034 0.18104 -0.13468 0.18644 -0.20252 2 2S 1.30307 -0.98138 0.76665 -0.99250 1.24523 3 2PX 0.01587 0.02948 0.00633 -0.02436 0.02512 4 2PY 0.05775 -0.05010 0.03795 -0.02340 -0.15017 5 2PZ -0.00243 -0.11867 0.06639 -0.06853 0.03158 6 3S 0.42716 -0.86344 0.39947 -0.65978 0.31022 7 3PX -0.04825 -0.03739 -0.01644 0.04631 -0.23234 8 3PY -0.06502 0.04967 0.01278 -0.00364 0.07477 9 3PZ 0.06514 0.23159 -0.07159 0.11533 0.35733 10 4XX -0.74233 0.69630 -0.51564 0.70849 -0.78052 11 4YY -0.70210 0.61138 -0.47296 0.63293 -0.97485 12 4ZZ -0.76266 0.75267 -0.54279 0.71405 -0.76640 13 4XY -0.00399 -0.02520 -0.00237 0.01240 -0.02198 14 4XZ 0.01015 -0.01211 0.02128 -0.03392 -0.00279 15 4YZ -0.00259 0.04904 -0.01556 -0.00419 -0.01322 16 2 C 1S -0.10301 -0.11084 0.00690 0.03329 -0.19979 17 2S 0.63219 0.56295 -0.06314 -0.05327 0.75286 18 2PX 0.02044 0.05660 0.00892 0.00104 0.02357 19 2PY 0.04703 -0.03488 0.02491 -0.01997 -0.05245 20 2PZ 0.05374 -0.12199 0.04171 -0.05463 0.08301 21 3S 0.21627 0.58955 -0.18198 -0.07743 1.41570 22 3PX 0.02616 -0.18217 -0.07257 0.08903 0.07497 23 3PY 0.01327 0.05878 0.00193 -0.01321 0.65997 24 3PZ -0.05903 0.21456 0.05947 0.09837 0.04530 25 4XX -0.35801 -0.33486 0.04020 0.04412 -0.69457 26 4YY -0.40596 -0.44939 0.03328 0.11973 -0.64356 27 4ZZ -0.28588 -0.45927 0.10195 0.00847 -0.55298 28 4XY 0.03072 0.04268 -0.02453 0.02966 0.02057 29 4XZ -0.07313 -0.01762 -0.01909 -0.00586 -0.10660 30 4YZ 0.00648 -0.11337 0.04780 -0.03081 0.03355 31 3 C 1S -0.10299 -0.11084 0.00691 0.03337 0.19966 32 2S 0.63280 0.56301 -0.06318 -0.05365 -0.75212 33 2PX 0.02044 0.05659 0.00892 0.00104 -0.02358 34 2PY -0.04704 0.03489 -0.02492 0.01995 -0.05241 35 2PZ 0.05369 -0.12199 0.04170 -0.05464 -0.08301 36 3S 0.21430 0.58940 -0.18210 -0.07792 -1.41492 37 3PX 0.02622 -0.18217 -0.07261 0.08901 -0.07505 38 3PY -0.01210 -0.05870 -0.00187 0.01340 0.65986 39 3PZ -0.05900 0.21455 0.05952 0.09837 -0.04532 40 4XX -0.35818 -0.33486 0.04023 0.04442 0.69407 41 4YY -0.40611 -0.44942 0.03333 0.12000 0.64304 42 4ZZ -0.28610 -0.45927 0.10197 0.00874 0.55244 43 4XY -0.03072 -0.04266 0.02454 -0.02965 0.02059 44 4XZ -0.07300 -0.01762 -0.01907 -0.00584 0.10664 45 4YZ -0.00648 0.11336 -0.04781 0.03083 0.03357 46 4 C 1S -0.19029 0.18104 -0.13467 0.18649 0.20248 47 2S 1.30258 -0.98138 0.76661 -0.99278 -1.24502 48 2PX 0.01593 0.02948 0.00634 -0.02438 -0.02508 49 2PY -0.05779 0.05011 -0.03796 0.02336 -0.15014 50 2PZ -0.00251 -0.11867 0.06639 -0.06852 -0.03162 51 3S 0.42855 -0.86329 0.39950 -0.65989 -0.31023 52 3PX -0.04812 -0.03735 -0.01642 0.04639 0.23229 53 3PY 0.06464 -0.04974 -0.01282 0.00368 0.07478 54 3PZ 0.06445 0.23153 -0.07160 0.11524 -0.35731 55 4XX -0.74221 0.69628 -0.51562 0.70868 0.78036 56 4YY -0.70173 0.61139 -0.47293 0.63315 0.97472 57 4ZZ -0.76235 0.75267 -0.54277 0.71422 0.76628 58 4XY 0.00399 0.02520 0.00236 -0.01240 -0.02200 59 4XZ 0.01010 -0.01209 0.02128 -0.03392 0.00280 60 4YZ 0.00255 -0.04906 0.01557 0.00419 -0.01326 61 5 H 1S 0.07596 -0.05786 0.06028 -0.08989 0.04492 62 2S -0.19392 0.08320 -0.09693 0.16677 -0.26638 63 6 H 1S 0.07591 -0.05786 0.06028 -0.08990 -0.04488 64 2S -0.19371 0.08322 -0.09691 0.16684 0.26634 65 7 C 1S -0.18312 0.10056 0.09058 -0.27586 -0.12014 66 2S 1.20867 -0.54845 -0.32795 1.45176 0.95839 67 2PX 0.05585 -0.00612 -0.00601 0.02187 0.01403 68 2PY 0.07551 -0.05436 0.01796 0.04590 -0.08732 69 2PZ -0.02629 -0.00177 0.03049 -0.09478 -0.02032 70 3S 0.35178 -0.35478 -0.20596 1.13169 0.45467 71 3PX 0.00917 -0.20461 0.06663 0.03527 -0.26318 72 3PY -0.02802 0.09962 -0.20195 -0.04238 -0.02991 73 3PZ -0.08015 0.15644 -0.12825 0.19993 -0.05433 74 4XX -0.75791 0.37129 0.27083 -1.08552 -0.58641 75 4YY -0.66544 0.34398 0.26058 -0.94522 -0.65218 76 4ZZ -0.73941 0.40169 0.32022 -1.06048 -0.53403 77 4XY -0.02144 0.03175 0.01096 -0.03348 -0.03561 78 4XZ 0.03304 -0.05194 0.02880 0.05812 0.01301 79 4YZ -0.00120 -0.01905 0.02273 -0.00513 0.00503 80 8 H 1S 0.08553 -0.01537 -0.08031 0.09935 0.05365 81 2S -0.17928 0.25289 -0.01531 -0.23745 -0.12467 82 9 C 1S -0.18297 0.10057 0.09058 -0.27579 0.12026 83 2S 1.20720 -0.54851 -0.32799 1.45127 -0.95899 84 2PX 0.05559 -0.00614 -0.00602 0.02186 -0.01402 85 2PY -0.07569 0.05435 -0.01797 -0.04593 -0.08730 86 2PZ -0.02621 -0.00176 0.03050 -0.09477 0.02035 87 3S 0.35617 -0.35456 -0.20567 1.13129 -0.45540 88 3PX 0.00702 -0.20477 0.06652 0.03547 0.26319 89 3PY 0.02712 -0.09966 0.20186 0.04243 -0.03003 90 3PZ -0.07755 0.15662 -0.12812 0.19987 0.05418 91 4XX -0.75711 0.37133 0.27084 -1.08521 0.58689 92 4YY -0.66452 0.34402 0.26060 -0.94488 0.65261 93 4ZZ -0.73871 0.40174 0.32023 -1.06020 0.53451 94 4XY 0.02145 -0.03175 -0.01097 0.03346 -0.03563 95 4XZ 0.03280 -0.05196 0.02879 0.05812 -0.01303 96 4YZ 0.00120 0.01904 -0.02274 0.00516 0.00504 97 10 H 1S 0.08549 -0.01537 -0.08031 0.09932 -0.05366 98 2S -0.17850 0.25295 -0.01526 -0.23742 0.12480 99 11 H 1S 0.05964 0.04749 0.00785 -0.02035 -0.08242 100 2S -0.08713 -0.12404 0.01698 0.03335 -0.05234 101 12 H 1S 0.05964 0.04750 0.00786 -0.02033 0.08245 102 2S -0.08684 -0.12401 0.01698 0.03336 0.05224 103 13 C 1S -0.16664 -0.27397 -0.01258 0.03689 0.14555 104 2S 1.05816 1.43482 0.08060 -0.21224 -0.92173 105 2PX -0.00377 0.02895 0.00403 -0.03260 -0.03210 106 2PY -0.02774 -0.00366 -0.00605 0.00002 -0.04599 107 2PZ -0.00007 -0.01928 0.01524 -0.02699 0.00133 108 3S 0.45253 1.16042 0.14624 -0.11281 -0.17963 109 3PX 0.08622 -0.06501 -0.03722 0.07531 -0.10583 110 3PY 0.03796 0.08208 0.05333 -0.01181 -0.05410 111 3PZ -0.04829 0.02895 -0.03542 0.11949 0.31025 112 4XX -0.67036 -1.04073 -0.04517 0.13885 0.58043 113 4YY -0.57861 -0.90588 -0.04677 0.13149 0.66276 114 4ZZ -0.66489 -1.02841 -0.05431 0.14443 0.54414 115 4XY -0.00558 -0.02546 -0.00111 0.01231 0.02343 116 4XZ -0.00030 -0.03212 0.01159 -0.01206 0.02701 117 4YZ 0.00894 0.00801 0.00244 -0.00569 -0.03005 118 14 H 1S 0.06630 0.07178 -0.00420 0.00007 -0.02484 119 2S -0.15150 -0.27591 -0.06138 0.13377 0.20281 120 15 H 1S 0.06813 0.08769 -0.00116 -0.02110 -0.08580 121 2S -0.19207 -0.25762 0.00881 -0.04883 0.15912 122 16 C 1S -0.16667 -0.27398 -0.01259 0.03684 -0.14548 123 2S 1.05898 1.43497 0.08068 -0.21195 0.92139 124 2PX -0.00379 0.02895 0.00403 -0.03259 0.03210 125 2PY 0.02773 0.00366 0.00604 -0.00005 -0.04600 126 2PZ -0.00014 -0.01929 0.01523 -0.02699 -0.00130 127 3S 0.45085 1.16026 0.14615 -0.11261 0.17914 128 3PX 0.08716 -0.06488 -0.03716 0.07530 0.10587 129 3PY -0.03852 -0.08216 -0.05335 0.01185 -0.05402 130 3PZ -0.04849 0.02894 -0.03546 0.11938 -0.31037 131 4XX -0.67064 -1.04080 -0.04522 0.13866 -0.58016 132 4YY -0.57895 -0.90595 -0.04681 0.13126 -0.66252 133 4ZZ -0.66520 -1.02848 -0.05435 0.14424 -0.54387 134 4XY 0.00557 0.02544 0.00111 -0.01229 0.02348 135 4XZ -0.00021 -0.03210 0.01159 -0.01208 -0.02703 136 4YZ -0.00893 -0.00801 -0.00244 0.00568 -0.03009 137 17 H 1S 0.06648 0.07180 -0.00420 0.00007 0.02482 138 2S -0.15157 -0.27592 -0.06140 0.13370 -0.20279 139 18 H 1S 0.06814 0.08769 -0.00115 -0.02107 0.08580 140 2S -0.19236 -0.25768 0.00879 -0.04888 -0.15902 141 19 O 1S -0.03098 0.02754 0.08773 0.05966 0.09831 142 2S -0.07765 0.07142 -0.03065 0.03479 0.08386 143 2PX 0.04500 -0.03055 -0.04021 0.03318 0.03979 144 2PY -0.01111 0.00972 0.06795 0.05894 0.05575 145 2PZ -0.01360 0.00788 0.01264 -0.02925 -0.01994 146 3S 0.52758 -0.50736 -0.92896 -0.87284 -1.11614 147 3PX 0.01509 -0.04604 -0.04694 -0.07125 -0.00070 148 3PY 0.17079 -0.13659 0.07222 -0.02224 -0.12706 149 3PZ -0.07543 0.05803 0.05940 -0.04047 0.01699 150 4XX -0.04661 0.05021 0.32258 0.29639 0.36361 151 4YY -0.09603 0.09531 0.51931 0.26081 0.33350 152 4ZZ -0.07015 0.06957 0.22713 0.23757 0.36649 153 4XY 0.04617 -0.04977 -0.18210 -0.03609 0.02551 154 4XZ -0.08241 0.05304 -0.02575 -0.12289 -0.04391 155 4YZ -0.04647 0.03488 0.07193 -0.03690 -0.02138 156 20 O 1S -0.03038 0.02759 0.08775 0.05961 -0.09837 157 2S -0.07668 0.07150 -0.03061 0.03472 -0.08393 158 2PX 0.04507 -0.03053 -0.04020 0.03316 -0.03982 159 2PY 0.01087 -0.00974 -0.06795 -0.05890 0.05578 160 2PZ -0.01366 0.00787 0.01262 -0.02924 0.01997 161 3S 0.51922 -0.50800 -0.92933 -0.87215 1.11697 162 3PX 0.01378 -0.04615 -0.04700 -0.07121 0.00080 163 3PY -0.16947 0.13668 -0.07215 0.02216 -0.12714 164 3PZ -0.07451 0.05811 0.05944 -0.04049 -0.01704 165 4XX -0.04491 0.05035 0.32264 0.29620 -0.36383 166 4YY -0.09416 0.09548 0.51941 0.26061 -0.33371 167 4ZZ -0.06810 0.06973 0.22720 0.23737 -0.36671 168 4XY -0.04594 0.04978 0.18211 0.03610 0.02551 169 4XZ -0.08204 0.05307 -0.02571 -0.12286 0.04396 170 4YZ 0.04629 -0.03489 -0.07189 0.03690 -0.02140 171 21 C 1S 0.06786 -0.06138 -0.42862 -0.17069 0.00002 172 2S -0.26751 0.31238 2.39259 1.13138 -0.00017 173 2PX -0.01373 -0.00849 -0.14973 -0.07004 0.00000 174 2PY 0.00004 0.00000 0.00001 0.00000 -0.00601 175 2PZ 0.00851 -0.01773 0.07126 0.00905 0.00000 176 3S -0.74308 0.52693 2.26347 0.82182 -0.00018 177 3PX -0.18673 0.12174 0.01981 -0.02612 -0.00001 178 3PY 0.00027 0.00002 0.00002 -0.00005 -0.17735 179 3PZ 0.13632 0.02832 -0.14157 0.17695 -0.00002 180 4XX 0.20196 -0.22609 -1.67874 -0.75748 0.00011 181 4YY 0.24021 -0.23779 -1.86089 -0.78515 0.00012 182 4ZZ 0.23532 -0.22894 -1.60922 -0.67914 0.00009 183 4XY -0.00008 -0.00001 0.00000 0.00001 0.03134 184 4XZ 0.03820 -0.01921 0.03401 0.05071 -0.00001 185 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.01150 186 22 H 1S 0.02022 0.01060 0.05892 0.05652 0.00000 187 2S 0.08297 -0.03976 -0.53082 -0.14940 0.00003 188 23 H 1S 0.00293 -0.00864 0.09799 0.01490 0.00000 189 2S 0.05663 -0.11187 -0.43833 -0.26354 0.00003 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87095 1 1 C 1S 0.01485 -0.22770 -0.18752 -0.02364 2 2S -0.07494 1.10165 0.87610 0.19530 3 2PX 0.03169 -0.02200 -0.00766 -0.03083 4 2PY -0.08346 -0.08455 -0.07768 0.04056 5 2PZ -0.11332 0.12291 0.10411 0.02171 6 3S -0.55752 2.39776 1.65074 2.53668 7 3PX -0.04398 0.12168 0.00206 0.46808 8 3PY 0.08331 0.40542 0.52393 0.14029 9 3PZ 0.18038 -0.68158 -0.22427 -1.21916 10 4XX 0.06748 -0.82478 -0.66258 -0.08838 11 4YY 0.09256 -1.03220 -0.86147 -0.19235 12 4ZZ 0.16994 -0.87000 -0.71323 -0.20346 13 4XY -0.02652 0.03948 -0.02521 0.04575 14 4XZ -0.03535 0.02944 0.03318 0.02866 15 4YZ 0.13440 -0.09300 -0.08395 -0.13414 16 2 C 1S -0.32489 0.08610 0.02296 0.39277 17 2S 1.72544 -0.30516 -0.55028 -0.87387 18 2PX 0.00028 -0.02471 -0.00169 -0.04537 19 2PY -0.10203 0.06428 0.03231 0.21923 20 2PZ -0.01360 0.08250 0.04367 0.00578 21 3S 2.16736 -0.90252 -0.12126 -5.51905 22 3PX -0.01949 0.15430 -0.31101 0.05247 23 3PY 0.23893 -0.30465 -0.00220 -2.02328 24 3PZ -0.10246 -0.27114 0.03781 -0.03715 25 4XX -1.23461 0.21724 0.24269 1.19481 26 4YY -1.24384 0.31265 0.19363 1.21159 27 4ZZ -1.34413 0.40327 0.32806 1.30170 28 4XY -0.03541 -0.04848 -0.05221 0.04596 29 4XZ 0.10949 0.03195 -0.03955 -0.05684 30 4YZ -0.01718 0.10896 0.02981 0.00118 31 3 C 1S -0.32499 -0.08609 -0.02304 -0.39277 32 2S 1.72569 0.30512 0.55070 0.87374 33 2PX 0.00028 0.02469 0.00171 0.04530 34 2PY 0.10205 0.06428 0.03233 0.21922 35 2PZ -0.01355 -0.08249 -0.04366 -0.00577 36 3S 2.16803 0.90247 0.12170 5.51932 37 3PX -0.01952 -0.15424 0.31108 -0.05231 38 3PY -0.23914 -0.30465 -0.00222 -2.02324 39 3PZ -0.10250 0.27107 -0.03782 0.03692 40 4XX -1.23492 -0.21719 -0.24301 -1.19474 41 4YY -1.24412 -0.31265 -0.19393 -1.21157 42 4ZZ -1.34435 -0.40323 -0.32837 -1.30167 43 4XY 0.03540 -0.04847 -0.05221 0.04595 44 4XZ 0.10944 -0.03197 0.03954 0.05687 45 4YZ 0.01719 0.10897 0.02984 0.00120 46 4 C 1S 0.01473 0.22771 0.18754 0.02363 47 2S -0.07429 -1.10170 -0.87614 -0.19530 48 2PX 0.03169 0.02201 0.00767 0.03082 49 2PY 0.08355 -0.08454 -0.07765 0.04056 50 2PZ -0.11328 -0.12293 -0.10415 -0.02170 51 3S -0.55704 -2.39775 -1.65092 -2.53666 52 3PX -0.04403 -0.12171 -0.00213 -0.46805 53 3PY -0.08349 0.40537 0.52390 0.14011 54 3PZ 0.18046 0.68161 0.22438 1.21917 55 4XX 0.06703 0.82481 0.66264 0.08837 56 4YY 0.09204 1.03226 0.86153 0.19236 57 4ZZ 0.16949 0.87003 0.71328 0.20343 58 4XY 0.02653 0.03945 -0.02523 0.04574 59 4XZ -0.03533 -0.02943 -0.03319 -0.02863 60 4YZ -0.13440 -0.09299 -0.08397 -0.13415 61 5 H 1S 0.02601 0.05784 0.05290 0.00954 62 2S 0.00590 -0.03001 -0.10346 0.20093 63 6 H 1S 0.02604 -0.05784 -0.05290 -0.00953 64 2S 0.00578 0.03002 0.10347 -0.20092 65 7 C 1S 0.03355 -0.04659 0.31061 -0.18578 66 2S 0.05318 0.23172 -1.25865 0.07128 67 2PX 0.01413 -0.00468 0.00586 -0.07542 68 2PY 0.01683 -0.02112 0.14752 -0.04651 69 2PZ 0.00966 0.02963 0.10664 -0.04507 70 3S -0.59243 0.11329 -3.68943 4.80589 71 3PX 0.01185 0.53490 0.13458 -0.43912 72 3PY 0.09410 -0.21269 -0.93524 1.07427 73 3PZ -0.24082 -0.51673 -0.73568 1.72951 74 4XX 0.03740 -0.17799 1.10332 -0.39260 75 4YY 0.07336 -0.23352 1.31684 -0.58792 76 4ZZ 0.07161 -0.17565 1.09334 -0.47049 77 4XY 0.02966 -0.01088 -0.00411 0.00301 78 4XZ -0.01267 0.05356 -0.02105 -0.01955 79 4YZ 0.01694 0.02536 -0.05676 0.02250 80 8 H 1S 0.02198 -0.08371 -0.05170 -0.00400 81 2S -0.00231 -0.33551 0.08722 0.23159 82 9 C 1S 0.03358 0.04659 -0.31065 0.18579 83 2S 0.05318 -0.23168 1.25883 -0.07119 84 2PX 0.01409 0.00468 -0.00587 0.07539 85 2PY -0.01683 -0.02112 0.14751 -0.04653 86 2PZ 0.00968 -0.02965 -0.10662 0.04506 87 3S -0.59255 -0.11329 3.68971 -4.80621 88 3PX 0.01154 -0.53494 -0.13455 0.43912 89 3PY -0.09401 -0.21275 -0.93526 1.07445 90 3PZ -0.24077 0.51675 0.73553 -1.72947 91 4XX 0.03744 0.17795 -1.10348 0.39255 92 4YY 0.07344 0.23349 -1.31698 0.58791 93 4ZZ 0.07166 0.17563 -1.09351 0.47050 94 4XY -0.02966 -0.01087 -0.00411 0.00299 95 4XZ -0.01271 -0.05356 0.02105 0.01954 96 4YZ -0.01693 0.02538 -0.05679 0.02250 97 10 H 1S 0.02199 0.08372 0.05169 0.00399 98 2S -0.00226 0.33552 -0.08732 -0.23157 99 11 H 1S 0.06099 0.02979 0.02734 0.05774 100 2S -0.29865 -0.01813 -0.01175 0.08150 101 12 H 1S 0.06097 -0.02980 -0.02732 -0.05777 102 2S -0.29864 0.01812 0.01168 -0.08156 103 13 C 1S 0.15483 -0.29141 0.11662 0.17101 104 2S -0.79084 1.32785 -0.58139 -0.43147 105 2PX -0.05393 0.05424 -0.04243 0.02025 106 2PY 0.02486 0.05015 -0.01611 0.00946 107 2PZ 0.05703 -0.03211 0.00605 0.00108 108 3S -1.21234 2.29874 -1.01393 -3.92813 109 3PX 0.17614 -0.15608 0.15132 0.65363 110 3PY -0.10621 -0.32367 0.04777 0.64195 111 3PZ -0.15420 -0.00268 0.05635 -0.74949 112 4XX 0.63441 -1.02473 0.43306 0.51978 113 4YY 0.53322 -1.17946 0.50580 0.59558 114 4ZZ 0.65518 -1.01250 0.42354 0.54991 115 4XY -0.08111 0.00042 -0.03831 -0.09695 116 4XZ -0.08051 -0.02239 -0.03039 -0.06910 117 4YZ 0.07656 -0.02104 -0.00167 0.09883 118 14 H 1S -0.01554 -0.01870 0.01554 0.11007 119 2S 0.16928 -0.32372 0.21110 0.09263 120 15 H 1S -0.00548 0.02202 -0.00317 0.13585 121 2S 0.14797 -0.27659 0.04654 0.15715 122 16 C 1S 0.15493 0.29139 -0.11659 -0.17101 123 2S -0.79134 -1.32778 0.58126 0.43148 124 2PX -0.05395 -0.05424 0.04241 -0.02025 125 2PY -0.02485 0.05014 -0.01610 0.00945 126 2PZ 0.05703 0.03210 -0.00605 -0.00108 127 3S -1.21273 -2.29867 1.01361 3.92811 128 3PX 0.17614 0.15609 -0.15124 -0.65369 129 3PY 0.10619 -0.32363 0.04777 0.64182 130 3PZ -0.15407 0.00267 -0.05636 0.74958 131 4XX 0.63474 1.02467 -0.43293 -0.51976 132 4YY 0.53365 1.17941 -0.50569 -0.59563 133 4ZZ 0.65550 1.01244 -0.42340 -0.54990 134 4XY 0.08113 0.00039 -0.03829 -0.09695 135 4XZ -0.08048 0.02239 0.03037 0.06908 136 4YZ -0.07657 -0.02102 -0.00169 0.09883 137 17 H 1S -0.01555 0.01870 -0.01553 -0.11007 138 2S 0.16940 0.32372 -0.21103 -0.09261 139 18 H 1S -0.00552 -0.02202 0.00317 -0.13585 140 2S 0.14803 0.27659 -0.04654 -0.15715 141 19 O 1S -0.05018 0.00616 -0.07061 0.14313 142 2S -0.11596 -0.04404 -0.10896 0.38784 143 2PX -0.01286 0.02066 -0.03438 0.04987 144 2PY -0.01936 0.01531 -0.04153 0.05878 145 2PZ 0.01893 0.00465 0.03697 -0.02491 146 3S 0.80803 0.22465 1.35906 -2.85316 147 3PX 0.10605 0.10672 0.14820 -0.66253 148 3PY 0.15826 0.03390 0.16456 -0.41685 149 3PZ -0.09113 -0.11114 -0.05957 0.29677 150 4XX -0.14943 0.06128 -0.26269 0.37543 151 4YY -0.12377 0.02446 -0.25067 0.46336 152 4ZZ -0.18373 0.04010 -0.27995 0.50517 153 4XY -0.01554 0.02518 -0.05487 -0.03118 154 4XZ -0.01553 -0.02933 0.11927 0.01065 155 4YZ 0.00833 -0.02747 0.03854 0.01414 156 20 O 1S -0.05011 -0.00616 0.07061 -0.14314 157 2S -0.11584 0.04406 0.10896 -0.38788 158 2PX -0.01283 -0.02066 0.03438 -0.04986 159 2PY 0.01932 0.01531 -0.04153 0.05879 160 2PZ 0.01893 -0.00465 -0.03698 0.02493 161 3S 0.80712 -0.22478 -1.35915 2.85338 162 3PX 0.10592 -0.10673 -0.14820 0.66254 163 3PY -0.15811 0.03390 0.16455 -0.41690 164 3PZ -0.09106 0.11114 0.05960 -0.29686 165 4XX -0.14922 -0.06126 0.26271 -0.37547 166 4YY -0.12353 -0.02443 0.25067 -0.46336 167 4ZZ -0.18348 -0.04008 0.27997 -0.50520 168 4XY 0.01556 0.02519 -0.05486 -0.03118 169 4XZ -0.01549 0.02933 -0.11929 -0.01066 170 4YZ -0.00834 -0.02747 0.03855 0.01414 171 21 C 1S -0.04514 -0.00001 -0.00001 -0.00001 172 2S 0.21428 0.00004 0.00004 0.00003 173 2PX -0.05543 0.00000 0.00000 -0.00002 174 2PY 0.00000 0.00105 0.02509 -0.05382 175 2PZ 0.00666 0.00000 0.00000 -0.00001 176 3S -0.03230 0.00007 0.00005 -0.00003 177 3PX -0.02954 0.00002 0.00001 0.00001 178 3PY 0.00003 -0.06124 0.10476 -0.04679 179 3PZ 0.10199 0.00000 -0.00001 0.00006 180 4XX -0.18199 -0.00003 -0.00003 -0.00003 181 4YY -0.15439 -0.00003 -0.00002 -0.00003 182 4ZZ -0.17167 -0.00003 -0.00003 -0.00003 183 4XY -0.00001 -0.00814 -0.02062 0.02148 184 4XZ -0.00265 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.01136 -0.00286 -0.00294 186 22 H 1S 0.04392 0.00000 0.00000 0.00001 187 2S -0.00085 0.00000 -0.00001 0.00002 188 23 H 1S 0.01821 0.00000 0.00000 0.00000 189 2S -0.07044 -0.00001 0.00000 -0.00003 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX -0.00140 0.00252 0.35515 4 2PY 0.00096 0.00036 -0.00139 0.41443 5 2PZ -0.00131 -0.00543 -0.03125 0.00023 0.40212 6 3S -0.15830 0.24228 0.00291 0.01317 0.04226 7 3PX 0.00113 -0.00315 0.21933 -0.01072 0.03526 8 3PY 0.00251 -0.01345 -0.02696 0.13648 -0.00083 9 3PZ -0.00982 0.03047 0.04208 -0.01216 0.12272 10 4XX -0.01240 -0.01304 0.00071 -0.00285 0.00347 11 4YY -0.01693 -0.00310 0.00128 0.01322 0.00403 12 4ZZ -0.01781 -0.00166 -0.00663 -0.01343 -0.00166 13 4XY -0.00134 0.00254 -0.00125 -0.00159 0.00728 14 4XZ 0.00350 -0.00743 -0.00287 0.00739 -0.00687 15 4YZ 0.00175 -0.00281 0.00873 0.00073 -0.01435 16 2 C 1S 0.01820 -0.03656 -0.01017 0.03659 0.07344 17 2S -0.03388 0.06338 0.01982 -0.07635 -0.14774 18 2PX 0.01248 -0.02889 0.18250 0.00837 0.12423 19 2PY -0.03914 0.07809 -0.00826 -0.05064 -0.15362 20 2PZ -0.06920 0.14402 0.15743 -0.15688 -0.18246 21 3S -0.01204 0.03990 0.00233 -0.05278 -0.16228 22 3PX -0.00123 0.00105 0.13404 -0.00030 0.05751 23 3PY -0.01122 0.02913 -0.01794 -0.00610 -0.06277 24 3PZ -0.01450 0.03846 0.08769 -0.07190 -0.04942 25 4XX 0.00275 -0.00570 -0.00647 0.00276 0.00709 26 4YY 0.00162 -0.00337 -0.00018 0.01232 0.00174 27 4ZZ -0.00434 0.00759 0.00511 -0.00900 0.00395 28 4XY 0.00115 -0.00233 0.00459 -0.00024 0.00387 29 4XZ 0.00133 -0.00236 0.01199 0.00174 0.00221 30 4YZ -0.00435 0.00871 0.00393 0.00305 -0.00980 31 3 C 1S -0.00341 0.00805 0.00518 0.01241 -0.00307 32 2S 0.00799 -0.01931 -0.01249 -0.03302 0.00919 33 2PX -0.00013 -0.00050 -0.02109 -0.00144 -0.00883 34 2PY -0.01143 0.02691 0.00683 0.03368 -0.00518 35 2PZ 0.00945 -0.03038 -0.01521 -0.03576 0.01473 36 3S 0.00706 -0.01922 -0.03006 -0.02492 0.04787 37 3PX -0.00155 0.00071 -0.03301 0.01267 -0.01349 38 3PY -0.00344 0.00954 0.01632 -0.00508 -0.00176 39 3PZ 0.00614 -0.01691 -0.02827 -0.02794 0.01867 40 4XX 0.00018 -0.00032 0.00004 -0.00146 0.00054 41 4YY -0.00185 0.00428 -0.00018 0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 0.00229 -0.00349 0.00131 43 4XY -0.00017 0.00048 -0.00264 0.00132 -0.00153 44 4XZ -0.00043 0.00068 0.00707 0.00076 0.00333 45 4YZ 0.00123 -0.00226 -0.00036 -0.00717 0.00061 46 4 C 1S 0.01657 -0.03200 -0.00531 -0.07761 -0.00242 47 2S -0.03200 0.05429 0.00507 0.16009 0.00890 48 2PX -0.00532 0.00509 0.15913 0.00480 0.06115 49 2PY 0.07761 -0.16009 -0.00474 -0.31360 -0.00717 50 2PZ -0.00241 0.00889 0.06114 0.00715 0.03632 51 3S -0.00528 0.03319 0.06255 0.12723 -0.01566 52 3PX -0.00336 0.00532 0.10963 -0.00898 0.03494 53 3PY 0.01369 -0.04243 -0.01072 -0.09234 -0.00475 54 3PZ 0.00238 -0.01064 0.02031 0.02058 0.04579 55 4XX 0.00227 -0.00499 -0.00125 -0.00696 0.00063 56 4YY -0.00698 0.01226 -0.00003 0.00598 -0.00110 57 4ZZ 0.00297 -0.00672 -0.00035 -0.01109 -0.00035 58 4XY -0.00004 0.00009 -0.01330 0.00061 0.00048 59 4XZ -0.00043 0.00120 0.00055 0.00204 0.00043 60 4YZ 0.00025 0.00026 0.00001 0.00122 -0.01310 61 5 H 1S -0.06047 0.11437 -0.10768 -0.13134 0.20428 62 2S -0.01307 0.02613 -0.10362 -0.11576 0.18743 63 6 H 1S 0.01228 -0.02561 0.00303 -0.04306 -0.02281 64 2S 0.01413 -0.02480 0.01688 -0.08409 -0.04849 65 7 C 1S -0.00147 0.00123 -0.00411 0.00076 -0.00342 66 2S 0.00106 -0.00455 0.01445 -0.00061 0.01439 67 2PX 0.00434 -0.01454 0.01847 -0.00451 0.02131 68 2PY -0.00049 0.00143 -0.00664 0.00325 -0.00218 69 2PZ 0.00469 -0.01529 0.00157 -0.00047 0.01565 70 3S 0.00628 0.00377 0.02069 -0.00929 -0.00713 71 3PX 0.00386 -0.01646 0.02050 -0.00477 0.03438 72 3PY -0.00121 0.01053 0.00788 -0.00272 -0.01736 73 3PZ 0.00700 -0.00538 0.00982 -0.00210 -0.00169 74 4XX -0.00017 0.00025 -0.00359 0.00040 -0.00053 75 4YY -0.00029 -0.00008 0.00185 0.00028 0.00138 76 4ZZ -0.00095 0.00042 -0.00117 0.00018 -0.00155 77 4XY 0.00007 0.00026 0.00515 -0.00108 0.00182 78 4XZ -0.00034 0.00041 -0.00639 0.00051 -0.00302 79 4YZ -0.00007 0.00025 0.00503 -0.00085 0.00227 80 8 H 1S -0.00109 0.00302 0.02316 -0.00384 0.00499 81 2S -0.00149 0.00769 0.03343 -0.00294 -0.00291 82 9 C 1S -0.00081 0.00203 -0.00962 0.00215 -0.00592 83 2S 0.00108 -0.00181 0.02495 -0.00412 0.01178 84 2PX 0.00283 -0.00629 0.07961 -0.01585 0.04181 85 2PY -0.00030 0.00018 0.00869 -0.00475 0.00047 86 2PZ 0.00256 -0.00486 0.07391 -0.01328 0.03684 87 3S 0.00322 -0.01717 0.02583 -0.00652 0.04043 88 3PX 0.00175 -0.00019 0.07628 -0.02019 0.03052 89 3PY -0.00071 0.00701 0.03392 -0.00773 0.00101 90 3PZ 0.00133 -0.00757 0.04357 -0.00502 0.03446 91 4XX -0.00011 0.00030 0.00113 -0.00025 0.00034 92 4YY -0.00013 0.00012 0.00060 0.00051 0.00067 93 4ZZ -0.00033 0.00043 -0.00323 0.00056 -0.00212 94 4XY -0.00019 0.00064 -0.00062 0.00022 -0.00096 95 4XZ -0.00001 0.00032 -0.00079 -0.00004 -0.00078 96 4YZ -0.00005 0.00062 0.00010 0.00000 -0.00077 97 10 H 1S -0.00026 -0.00090 -0.01477 0.00167 -0.00642 98 2S -0.00046 -0.00318 -0.04093 0.01069 -0.01043 99 11 H 1S -0.00834 0.01854 0.00155 0.03521 -0.00164 100 2S -0.01169 0.02553 -0.00348 0.06912 -0.01169 101 12 H 1S 0.01202 -0.02505 0.00096 0.03529 0.02659 102 2S 0.01331 -0.02557 0.00975 0.07177 0.04540 103 13 C 1S -0.00268 0.00518 0.00449 0.00369 -0.00385 104 2S 0.00477 -0.00902 -0.01318 -0.00692 0.00530 105 2PX -0.00575 0.00900 0.01475 0.01711 -0.00024 106 2PY -0.00392 0.00924 -0.01091 -0.01170 -0.02808 107 2PZ 0.00545 -0.01011 -0.01766 -0.01848 -0.00079 108 3S 0.01276 -0.02471 -0.01193 -0.02743 0.02149 109 3PX -0.00401 0.00652 0.00232 0.02113 0.00157 110 3PY -0.00322 0.00783 -0.02237 -0.00754 -0.02812 111 3PZ 0.00300 -0.00543 0.00004 -0.01411 0.00023 112 4XX -0.00003 0.00016 0.00104 -0.00096 0.00004 113 4YY -0.00013 0.00028 -0.00171 0.00189 0.00034 114 4ZZ -0.00007 -0.00015 0.00005 -0.00125 -0.00056 115 4XY 0.00012 -0.00054 0.00063 -0.00033 0.00079 116 4XZ -0.00034 0.00061 0.00073 0.00126 0.00052 117 4YZ -0.00016 0.00069 0.00022 -0.00093 -0.00099 118 14 H 1S -0.00055 0.00024 -0.00220 0.00239 -0.00167 119 2S -0.00112 0.00004 0.00425 0.00404 0.00328 120 15 H 1S -0.00129 0.00194 0.00672 -0.00025 -0.00058 121 2S -0.00201 0.00358 0.02593 -0.00482 0.00549 122 16 C 1S -0.00306 0.00583 0.00800 -0.00176 -0.01006 123 2S 0.00645 -0.01548 -0.01868 0.00610 0.02653 124 2PX -0.00664 0.01796 -0.01459 -0.00155 -0.04034 125 2PY -0.00145 0.00334 0.00706 0.00385 -0.00505 126 2PZ 0.01299 -0.03365 -0.02311 0.01219 0.03950 127 3S 0.00807 -0.01543 -0.07165 -0.00865 0.03254 128 3PX -0.00507 0.01254 -0.00726 0.01112 -0.03981 129 3PY -0.00350 0.00783 0.01742 0.00438 -0.01674 130 3PZ 0.00772 -0.01716 -0.00501 0.00144 0.02931 131 4XX 0.00040 -0.00111 -0.00870 0.00081 -0.00240 132 4YY 0.00066 -0.00161 -0.00031 0.00172 0.00373 133 4ZZ -0.00193 0.00383 0.00968 -0.00408 -0.00456 134 4XY 0.00036 -0.00095 0.00075 0.00158 0.00273 135 4XZ 0.00028 -0.00057 -0.00042 0.00099 0.00335 136 4YZ -0.00043 0.00131 -0.00132 -0.00070 -0.00275 137 17 H 1S -0.00765 0.01861 0.02816 -0.01506 -0.01740 138 2S -0.01117 0.02682 0.07206 -0.02254 -0.02835 139 18 H 1S 0.00146 -0.00211 -0.03905 0.00246 -0.01315 140 2S 0.00149 -0.00233 -0.03687 -0.00133 -0.01424 141 19 O 1S -0.00016 0.00196 -0.00628 -0.00032 -0.00258 142 2S 0.00099 -0.00335 0.01490 0.00050 0.00319 143 2PX 0.00076 -0.01200 0.02456 0.00146 0.00916 144 2PY 0.00049 -0.00001 0.00756 -0.00365 0.00455 145 2PZ -0.00063 -0.01548 0.01403 0.00533 -0.00171 146 3S -0.00251 -0.00867 0.03775 0.00003 0.02600 147 3PX -0.00044 -0.00850 0.01225 0.00192 0.00782 148 3PY -0.00028 -0.00156 0.01626 -0.00301 0.01028 149 3PZ -0.00024 -0.00918 0.00683 0.00427 -0.00549 150 4XX 0.00010 -0.00042 -0.00075 0.00008 -0.00040 151 4YY -0.00004 0.00018 0.00183 -0.00015 -0.00016 152 4ZZ -0.00011 0.00126 -0.00155 -0.00018 -0.00168 153 4XY 0.00000 -0.00055 0.00050 0.00025 0.00059 154 4XZ -0.00013 0.00040 -0.00269 0.00003 -0.00094 155 4YZ 0.00002 -0.00061 0.00133 0.00015 0.00007 156 20 O 1S 0.00017 -0.00032 0.00064 0.00007 0.00055 157 2S 0.00030 -0.00040 -0.00314 0.00067 -0.00034 158 2PX -0.00062 -0.00050 -0.02007 0.00058 -0.01189 159 2PY -0.00034 0.00148 -0.00167 0.00222 0.00109 160 2PZ -0.00118 0.00070 -0.02971 0.00332 -0.01573 161 3S -0.00277 0.00563 0.00737 -0.00386 -0.00662 162 3PX -0.00096 0.00147 -0.01782 0.00060 -0.01388 163 3PY 0.00088 -0.00020 -0.00990 0.00307 -0.00115 164 3PZ -0.00123 0.00051 -0.03368 0.00485 -0.01599 165 4XX 0.00038 -0.00036 0.00242 -0.00028 0.00143 166 4YY 0.00014 -0.00032 0.00037 0.00024 0.00065 167 4ZZ 0.00034 -0.00016 -0.00314 0.00064 -0.00098 168 4XY 0.00004 -0.00003 0.00089 -0.00007 0.00058 169 4XZ 0.00003 -0.00005 -0.00067 0.00015 -0.00021 170 4YZ 0.00007 0.00007 0.00048 -0.00010 0.00010 171 21 C 1S -0.00021 0.00037 -0.00255 0.00074 -0.00130 172 2S 0.00045 -0.00093 0.01070 -0.00231 0.00345 173 2PX 0.00019 0.00090 0.00184 -0.00183 -0.00043 174 2PY -0.00002 -0.00104 0.01261 -0.00063 0.00513 175 2PZ 0.00044 0.00038 0.00406 0.00065 -0.00103 176 3S 0.00163 -0.00175 0.00664 -0.00142 0.00527 177 3PX 0.00074 -0.00010 -0.02492 0.00074 -0.00664 178 3PY 0.00013 -0.00005 0.01587 -0.00147 0.00357 179 3PZ 0.00020 -0.00051 0.00433 0.00234 -0.00296 180 4XX -0.00009 -0.00044 -0.00044 0.00025 -0.00041 181 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 -0.00040 0.00004 -0.00036 183 4XY 0.00002 0.00011 -0.00120 0.00009 -0.00047 184 4XZ -0.00017 -0.00039 -0.00042 0.00028 -0.00030 185 4YZ 0.00001 0.00058 -0.00206 -0.00005 -0.00072 186 22 H 1S -0.00043 -0.00223 -0.00288 0.00129 -0.00121 187 2S -0.00064 -0.00290 -0.02267 0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 0.00436 -0.00073 0.00111 189 2S 0.00031 0.00287 -0.01399 -0.00266 -0.00045 6 7 8 9 10 6 3S 0.23665 7 3PX 0.00653 0.14682 8 3PY 0.00804 -0.02135 0.05806 9 3PZ 0.02201 0.04331 -0.01311 0.05818 10 4XX -0.00858 0.00095 -0.00047 0.00024 0.00073 11 4YY -0.00280 0.00122 0.00303 0.00086 0.00012 12 4ZZ 0.00017 -0.00369 -0.00273 -0.00117 0.00023 13 4XY 0.00508 0.00039 0.00047 0.00152 -0.00013 14 4XZ -0.00603 -0.00244 0.00263 -0.00329 0.00011 15 4YZ -0.00535 0.00323 -0.00013 -0.00261 -0.00002 16 2 C 1S 0.00947 0.00716 0.00664 0.00572 0.00197 17 2S 0.01599 -0.00750 -0.01372 -0.03328 -0.00391 18 2PX -0.01396 0.12105 -0.00595 0.06024 0.00460 19 2PY 0.09103 -0.02349 0.00957 -0.05155 -0.00268 20 2PZ 0.06288 0.07217 -0.08828 -0.01035 -0.00489 21 3S -0.02057 -0.01949 -0.00712 -0.03123 -0.00338 22 3PX -0.00534 0.08767 -0.01720 0.03953 0.00206 23 3PY 0.01666 -0.01808 0.00191 -0.01564 -0.00127 24 3PZ 0.00407 0.04372 -0.04173 0.00713 -0.00047 25 4XX -0.00163 -0.00328 0.00219 0.00056 0.00031 26 4YY -0.00546 -0.00019 0.00297 0.00071 -0.00004 27 4ZZ 0.00806 0.00416 -0.00397 0.00238 -0.00013 28 4XY -0.00182 0.00308 0.00027 0.00168 0.00014 29 4XZ -0.00125 0.00835 -0.00080 0.00240 0.00008 30 4YZ 0.00542 0.00080 -0.00012 -0.00183 -0.00041 31 3 C 1S -0.00219 -0.00079 0.00504 0.00764 -0.00014 32 2S -0.01800 -0.00485 -0.01555 -0.00396 0.00036 33 2PX 0.00516 -0.02906 0.01319 -0.01655 -0.00090 34 2PY 0.08499 -0.00006 0.04883 0.00308 -0.00028 35 2PZ 0.04252 0.00316 0.01168 -0.04323 -0.00089 36 3S -0.00699 -0.00547 -0.01195 0.00647 0.00071 37 3PX 0.02003 -0.02961 0.02142 -0.02113 -0.00118 38 3PY 0.02323 0.00540 0.00733 0.00345 0.00002 39 3PZ 0.02045 -0.01332 0.00760 -0.02030 -0.00014 40 4XX -0.00182 0.00032 -0.00178 0.00101 0.00010 41 4YY 0.00642 -0.00066 0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 0.00170 -0.00134 -0.00003 0.00002 43 4XY 0.00039 -0.00147 0.00021 -0.00093 -0.00005 44 4XZ 0.00340 0.00530 0.00078 0.00191 -0.00005 45 4YZ -0.00410 -0.00031 -0.00249 0.00173 0.00020 46 4 C 1S -0.00528 -0.00336 -0.01369 0.00238 0.00227 47 2S 0.03319 0.00532 0.04243 -0.01063 -0.00499 48 2PX 0.06257 0.10963 0.01075 0.02031 -0.00126 49 2PY -0.12722 0.00900 -0.09233 -0.02059 0.00696 50 2PZ -0.01567 0.03494 0.00475 0.04579 0.00063 51 3S -0.00851 0.03448 0.01715 0.00084 -0.00356 52 3PX 0.03448 0.07523 0.00230 0.01981 -0.00082 53 3PY -0.01714 -0.00229 -0.01732 -0.01293 0.00164 54 3PZ 0.00084 0.01981 0.01293 0.01830 0.00020 55 4XX -0.00356 -0.00081 -0.00164 0.00021 0.00030 56 4YY 0.01149 -0.00057 0.00273 0.00085 -0.00045 57 4ZZ -0.00851 0.00037 -0.00483 0.00040 0.00033 58 4XY 0.00173 -0.00840 0.00184 -0.00254 -0.00007 59 4XZ 0.00212 0.00081 0.00050 0.00078 0.00002 60 4YZ -0.00433 -0.00212 -0.00016 -0.00298 -0.00010 61 5 H 1S 0.11163 -0.03751 -0.03855 0.06087 -0.00203 62 2S 0.05136 -0.03641 -0.02570 0.04161 0.00088 63 6 H 1S -0.06018 -0.00165 -0.01990 0.00236 0.00081 64 2S -0.06560 0.00208 -0.03591 0.00209 0.00147 65 7 C 1S 0.00180 -0.00602 0.00355 -0.00326 -0.00073 66 2S -0.00136 0.01485 -0.00374 0.01037 0.00068 67 2PX 0.02215 0.02982 0.00268 0.00666 -0.00075 68 2PY -0.01123 -0.01357 0.00680 -0.00130 -0.00005 69 2PZ 0.00471 0.01379 0.00870 0.01234 -0.00027 70 3S 0.00523 0.02069 -0.00411 0.01025 0.00014 71 3PX 0.01598 0.02877 0.00352 0.01176 0.00002 72 3PY 0.00057 -0.00180 -0.00221 -0.00331 -0.00001 73 3PZ 0.00406 0.01373 0.00167 0.00581 -0.00049 74 4XX -0.00201 -0.00154 0.00031 0.00088 -0.00008 75 4YY -0.00025 0.00116 -0.00011 0.00057 0.00000 76 4ZZ 0.00264 -0.00164 0.00033 -0.00229 0.00003 77 4XY -0.00148 0.00405 -0.00142 0.00286 0.00001 78 4XZ -0.00013 -0.00434 0.00108 -0.00204 -0.00014 79 4YZ 0.00005 0.00456 -0.00177 0.00225 0.00004 80 8 H 1S 0.00796 0.01781 -0.01074 0.00167 0.00048 81 2S 0.00756 0.02038 -0.01380 0.00013 0.00043 82 9 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 83 2S 0.00015 0.01759 -0.00211 0.00931 0.00020 84 2PX -0.01600 0.06940 -0.02336 0.04609 0.00029 85 2PY 0.01386 0.01266 -0.00347 0.00076 -0.00023 86 2PZ -0.01086 0.06698 -0.02405 0.03743 0.00057 87 3S -0.01583 0.02583 -0.00756 0.02020 0.00058 88 3PX -0.01134 0.06199 -0.02273 0.03711 0.00019 89 3PY 0.00543 0.02751 -0.00858 0.01205 0.00002 90 3PZ -0.00496 0.04224 -0.01208 0.02568 0.00055 91 4XX -0.00046 0.00154 -0.00065 0.00092 0.00000 92 4YY 0.00001 0.00039 0.00041 0.00063 0.00001 93 4ZZ 0.00080 -0.00298 0.00042 -0.00198 -0.00004 94 4XY -0.00111 -0.00146 -0.00024 -0.00013 0.00005 95 4XZ -0.00195 -0.00054 -0.00065 0.00062 0.00002 96 4YZ -0.00064 -0.00051 -0.00063 -0.00050 0.00004 97 10 H 1S 0.00977 -0.01278 0.00786 -0.00834 -0.00030 98 2S 0.01501 -0.03174 0.01639 -0.01833 -0.00041 99 11 H 1S 0.05321 -0.00062 0.03275 0.00182 -0.00046 100 2S 0.05940 -0.00551 0.04660 -0.00343 -0.00112 101 12 H 1S -0.05395 0.00252 0.00018 0.01405 -0.00033 102 2S -0.05132 0.00957 0.00649 0.02119 0.00003 103 13 C 1S 0.01311 0.00380 0.00348 -0.00236 -0.00035 104 2S -0.02268 -0.00985 -0.00517 0.00299 0.00054 105 2PX 0.06530 0.02459 0.01161 -0.01822 -0.00036 106 2PY 0.01719 -0.01252 -0.00780 -0.01600 0.00008 107 2PZ -0.04682 -0.01384 -0.02513 0.00413 0.00076 108 3S -0.06191 -0.01099 -0.02380 0.01168 0.00171 109 3PX 0.03593 0.00871 0.01073 -0.01061 -0.00035 110 3PY 0.01390 -0.01969 0.00107 -0.01567 -0.00007 111 3PZ -0.02411 -0.00260 -0.01506 0.00319 0.00046 112 4XX -0.00046 0.00163 -0.00205 0.00065 0.00006 113 4YY 0.00085 -0.00143 0.00180 0.00018 0.00000 114 4ZZ 0.00166 -0.00045 0.00058 -0.00151 -0.00007 115 4XY 0.00174 0.00133 0.00012 -0.00093 0.00001 116 4XZ 0.00292 0.00088 0.00124 -0.00014 -0.00001 117 4YZ 0.00025 0.00013 -0.00139 -0.00026 -0.00005 118 14 H 1S 0.01612 -0.00419 0.01296 -0.00567 -0.00017 119 2S 0.02477 0.00014 0.01710 -0.00732 -0.00039 120 15 H 1S 0.02356 0.01370 -0.00497 -0.00836 0.00027 121 2S 0.02297 0.02956 -0.00938 0.00074 0.00023 122 16 C 1S 0.00444 0.00641 -0.00522 -0.00358 -0.00080 123 2S -0.01031 -0.01375 0.00969 0.00673 0.00130 124 2PX -0.01306 -0.02222 -0.01513 0.00045 -0.00055 125 2PY -0.01033 0.00644 0.00586 0.00697 -0.00089 126 2PZ -0.02963 -0.01984 0.03845 0.01134 0.00258 127 3S 0.01325 -0.04951 0.02283 -0.00728 0.00150 128 3PX -0.00855 -0.01467 -0.00355 -0.00516 -0.00067 129 3PY 0.00847 0.01147 0.00722 0.00016 -0.00085 130 3PZ -0.00547 -0.00461 0.01771 0.00544 0.00143 131 4XX -0.00076 -0.00586 0.00178 -0.00163 -0.00001 132 4YY -0.00258 0.00026 0.00013 0.00133 0.00005 133 4ZZ 0.00336 0.00567 -0.00314 -0.00042 -0.00011 134 4XY 0.00144 0.00150 0.00105 -0.00007 0.00001 135 4XZ -0.00060 0.00016 -0.00100 0.00128 0.00005 136 4YZ 0.00064 -0.00078 -0.00167 -0.00106 -0.00009 137 17 H 1S 0.02092 0.01982 -0.02578 -0.00544 -0.00086 138 2S 0.02507 0.04660 -0.03336 -0.00233 -0.00103 139 18 H 1S -0.01502 -0.03448 0.00226 -0.00080 0.00050 140 2S -0.01375 -0.02833 0.00082 -0.00004 0.00001 141 19 O 1S 0.00144 -0.00170 -0.00117 -0.00120 0.00003 142 2S -0.00728 0.00501 0.00105 0.00429 0.00029 143 2PX 0.02296 0.00606 0.00431 -0.01173 0.00189 144 2PY 0.00489 0.01113 -0.00434 0.00846 0.00082 145 2PZ 0.05106 -0.00745 0.01534 -0.03939 0.00109 146 3S -0.00296 0.01931 0.00177 0.00850 0.00056 147 3PX 0.01867 -0.00007 0.00418 -0.01153 0.00131 148 3PY 0.00433 0.01577 -0.00375 0.00898 0.00067 149 3PZ 0.03327 -0.00944 0.01007 -0.02901 0.00086 150 4XX 0.00091 -0.00020 0.00041 -0.00044 -0.00003 151 4YY 0.00034 0.00150 -0.00035 0.00067 0.00004 152 4ZZ -0.00145 -0.00106 -0.00060 0.00020 -0.00004 153 4XY 0.00080 -0.00012 0.00034 -0.00044 0.00009 154 4XZ 0.00037 -0.00182 0.00029 -0.00077 -0.00007 155 4YZ 0.00217 0.00051 0.00048 -0.00129 0.00002 156 20 O 1S -0.00149 0.00036 0.00011 0.00205 0.00009 157 2S 0.00641 -0.00155 0.00105 -0.00568 -0.00030 158 2PX 0.00853 -0.02170 0.00217 -0.01802 0.00010 159 2PY -0.00834 -0.00125 0.00103 0.00503 0.00007 160 2PZ -0.01135 -0.03542 -0.00042 -0.01214 -0.00015 161 3S 0.00587 0.00152 -0.00014 -0.00464 -0.00071 162 3PX 0.00558 -0.02051 0.00226 -0.01528 0.00000 163 3PY -0.00721 -0.00685 0.00142 0.00110 0.00011 164 3PZ -0.00620 -0.03489 0.00287 -0.01449 -0.00016 165 4XX -0.00044 0.00213 -0.00082 0.00124 0.00003 166 4YY 0.00061 0.00047 0.00010 0.00001 0.00001 167 4ZZ -0.00001 -0.00210 0.00084 -0.00107 -0.00001 168 4XY -0.00006 0.00107 -0.00008 0.00071 -0.00001 169 4XZ -0.00034 -0.00041 -0.00016 -0.00001 0.00000 170 4YZ 0.00041 0.00051 0.00018 -0.00003 0.00001 171 21 C 1S 0.00094 -0.00300 0.00022 -0.00183 -0.00009 172 2S 0.00127 0.01040 -0.00173 0.00465 0.00005 173 2PX 0.00187 0.00523 -0.00230 0.00312 0.00001 174 2PY -0.00091 0.00692 -0.00236 0.00256 0.00017 175 2PZ -0.00741 0.00285 0.00161 0.00213 0.00037 176 3S 0.00125 0.00937 -0.00196 0.00541 0.00004 177 3PX 0.00035 -0.01783 0.00139 -0.00727 0.00007 178 3PY -0.00330 0.00998 -0.00365 0.00533 0.00030 179 3PZ 0.00190 -0.00053 0.00216 -0.00403 0.00023 180 4XX 0.00161 -0.00123 0.00034 -0.00156 0.00007 181 4YY -0.00058 0.00008 -0.00009 0.00036 -0.00007 182 4ZZ -0.00114 0.00004 -0.00003 0.00055 0.00000 183 4XY -0.00034 -0.00088 -0.00002 -0.00038 -0.00005 184 4XZ 0.00144 -0.00114 0.00035 -0.00147 0.00000 185 4YZ -0.00193 -0.00131 -0.00034 0.00071 -0.00005 186 22 H 1S 0.00698 -0.00700 0.00194 -0.00765 0.00009 187 2S 0.01046 -0.02740 0.00599 -0.02104 0.00027 188 23 H 1S -0.00791 0.00601 -0.00032 0.00599 0.00017 189 2S -0.01359 -0.00451 -0.00105 0.00646 0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ 0.00028 -0.00017 -0.00002 0.00070 15 4YZ 0.00006 -0.00015 -0.00032 0.00039 0.00134 16 2 C 1S 0.00121 -0.00362 0.00128 0.00125 -0.00482 17 2S -0.00333 0.00683 -0.00250 -0.00243 0.00896 18 2PX 0.00045 -0.00425 -0.00552 -0.00985 -0.00406 19 2PY -0.01327 0.00905 0.00056 -0.00317 -0.00230 20 2PZ -0.00353 -0.00331 -0.00434 -0.00244 0.00890 21 3S -0.00245 0.00650 -0.00289 0.00010 0.01073 22 3PX 0.00142 -0.00442 -0.00489 -0.00561 -0.00132 23 3PY -0.00390 0.00289 -0.00013 0.00002 -0.00060 24 3PZ -0.00120 -0.00262 -0.00337 -0.00237 0.00332 25 4XX -0.00012 0.00007 0.00022 0.00014 -0.00052 26 4YY 0.00096 -0.00069 -0.00013 0.00045 0.00038 27 4ZZ -0.00047 0.00016 0.00017 -0.00046 -0.00038 28 4XY 0.00005 -0.00002 0.00001 -0.00021 0.00005 29 4XZ 0.00026 -0.00040 0.00009 0.00017 0.00030 30 4YZ 0.00008 -0.00031 -0.00014 0.00007 0.00039 31 3 C 1S -0.00101 -0.00001 -0.00018 0.00027 0.00211 32 2S 0.00208 -0.00008 0.00030 -0.00062 -0.00444 33 2PX -0.00238 0.00204 0.00905 0.00203 0.00466 34 2PY -0.00429 0.00059 0.00091 0.00086 0.00633 35 2PZ 0.00262 0.00258 0.00719 -0.00004 -0.00605 36 3S 0.00177 0.00061 0.00033 -0.00094 -0.00699 37 3PX -0.00133 0.00192 0.00702 0.00233 0.00236 38 3PY -0.00120 -0.00061 0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 -0.00025 -0.00245 40 4XX -0.00014 0.00001 -0.00025 -0.00002 0.00016 41 4YY -0.00003 -0.00025 -0.00002 0.00012 0.00015 42 4ZZ 0.00017 0.00009 0.00023 0.00001 0.00012 43 4XY 0.00007 0.00001 -0.00017 0.00005 -0.00015 44 4XZ -0.00008 0.00001 0.00047 0.00007 0.00009 45 4YZ -0.00038 0.00028 -0.00009 -0.00005 0.00029 46 4 C 1S -0.00698 0.00297 0.00005 -0.00043 -0.00025 47 2S 0.01226 -0.00672 -0.00010 0.00120 -0.00026 48 2PX -0.00002 -0.00035 0.01330 0.00055 -0.00001 49 2PY -0.00598 0.01109 0.00062 -0.00204 0.00122 50 2PZ -0.00110 -0.00034 -0.00048 0.00042 0.01310 51 3S 0.01149 -0.00851 -0.00173 0.00212 0.00433 52 3PX -0.00057 0.00037 0.00840 0.00081 0.00212 53 3PY -0.00273 0.00483 0.00185 -0.00050 -0.00016 54 3PZ 0.00085 0.00041 0.00254 0.00078 0.00298 55 4XX -0.00045 0.00033 0.00007 0.00002 0.00010 56 4YY -0.00015 -0.00011 0.00013 -0.00013 0.00006 57 4ZZ -0.00011 0.00033 -0.00030 -0.00007 -0.00003 58 4XY -0.00013 0.00030 0.00034 0.00017 -0.00044 59 4XZ -0.00013 -0.00007 -0.00017 0.00000 -0.00026 60 4YZ -0.00006 0.00003 -0.00044 0.00026 0.00091 61 5 H 1S -0.00398 0.00567 0.00596 -0.00814 -0.01198 62 2S -0.00348 0.00600 0.00552 -0.00608 -0.01152 63 6 H 1S 0.00186 0.00087 -0.00413 0.00003 0.00776 64 2S -0.00152 0.00200 -0.00450 -0.00047 0.00806 65 7 C 1S -0.00019 -0.00079 -0.00064 -0.00042 -0.00008 66 2S -0.00014 0.00054 0.00110 0.00088 0.00014 67 2PX -0.00203 0.00379 0.00483 0.00371 0.00084 68 2PY 0.00055 -0.00138 -0.00092 -0.00057 -0.00005 69 2PZ -0.00171 0.00331 0.00453 0.00410 0.00075 70 3S -0.00167 0.00223 0.00139 0.00138 0.00157 71 3PX -0.00135 0.00275 0.00429 0.00247 -0.00007 72 3PY -0.00028 -0.00112 -0.00220 -0.00125 0.00037 73 3PZ -0.00116 0.00202 0.00254 0.00261 0.00142 74 4XX 0.00002 0.00034 0.00016 0.00009 -0.00004 75 4YY 0.00008 -0.00010 -0.00001 -0.00003 0.00002 76 4ZZ -0.00005 -0.00020 -0.00016 -0.00007 -0.00003 77 4XY -0.00003 0.00001 -0.00002 -0.00001 -0.00002 78 4XZ -0.00004 0.00024 0.00009 0.00012 -0.00001 79 4YZ 0.00001 0.00005 -0.00005 -0.00003 -0.00003 80 8 H 1S 0.00024 -0.00076 -0.00114 -0.00097 -0.00011 81 2S 0.00047 -0.00211 -0.00285 -0.00166 0.00013 82 9 C 1S -0.00010 0.00004 0.00000 -0.00007 0.00005 83 2S 0.00011 -0.00016 0.00028 0.00010 0.00032 84 2PX -0.00035 0.00074 0.00042 0.00113 -0.00001 85 2PY -0.00051 0.00118 0.00071 0.00026 0.00007 86 2PZ -0.00016 0.00058 -0.00046 0.00087 -0.00003 87 3S 0.00130 -0.00033 0.00078 0.00070 -0.00103 88 3PX -0.00030 0.00036 0.00031 0.00039 0.00091 89 3PY -0.00056 0.00039 -0.00069 -0.00028 0.00071 90 3PZ 0.00012 0.00040 0.00021 0.00058 -0.00087 91 4XX 0.00004 0.00008 -0.00016 -0.00003 -0.00005 92 4YY 0.00000 0.00000 0.00008 0.00003 0.00004 93 4ZZ -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 94 4XY 0.00008 -0.00023 -0.00031 -0.00019 -0.00002 95 4XZ 0.00006 -0.00007 -0.00031 -0.00005 -0.00011 96 4YZ 0.00008 -0.00020 -0.00030 -0.00021 -0.00004 97 10 H 1S -0.00033 0.00053 0.00141 0.00031 0.00024 98 2S -0.00052 0.00087 0.00233 0.00077 -0.00015 99 11 H 1S -0.00128 -0.00063 0.00001 0.00045 0.00187 100 2S -0.00111 -0.00081 0.00060 0.00118 0.00241 101 12 H 1S 0.00812 -0.00390 -0.00110 0.00251 0.00540 102 2S 0.00887 -0.00647 -0.00127 0.00294 0.00316 103 13 C 1S -0.00016 0.00006 0.00019 0.00011 -0.00014 104 2S 0.00029 -0.00012 -0.00042 -0.00015 0.00067 105 2PX 0.00029 -0.00036 -0.00099 -0.00019 -0.00117 106 2PY -0.00184 0.00130 -0.00100 -0.00036 0.00007 107 2PZ -0.00088 0.00025 -0.00074 -0.00048 0.00095 108 3S 0.00200 -0.00190 -0.00316 -0.00127 0.00103 109 3PX 0.00052 -0.00053 -0.00054 -0.00016 -0.00135 110 3PY -0.00223 0.00173 -0.00070 -0.00043 0.00022 111 3PZ -0.00037 -0.00022 -0.00025 -0.00036 0.00098 112 4XX 0.00001 -0.00005 -0.00043 -0.00007 -0.00011 113 4YY -0.00009 0.00003 0.00006 0.00001 0.00010 114 4ZZ 0.00003 0.00008 0.00040 0.00004 -0.00011 115 4XY -0.00007 0.00016 -0.00004 -0.00014 -0.00020 116 4XZ -0.00004 0.00002 0.00000 0.00002 0.00009 117 4YZ 0.00002 -0.00011 0.00006 0.00013 0.00019 118 14 H 1S 0.00009 0.00061 0.00118 0.00007 -0.00062 119 2S -0.00011 0.00099 0.00307 0.00015 -0.00105 120 15 H 1S -0.00023 0.00005 -0.00205 -0.00071 -0.00073 121 2S -0.00045 0.00039 -0.00214 -0.00074 -0.00096 122 16 C 1S 0.00084 -0.00123 0.00009 0.00097 0.00088 123 2S -0.00166 0.00202 -0.00010 -0.00212 -0.00188 124 2PX 0.00297 -0.00498 0.00083 0.00441 0.00294 125 2PY 0.00122 -0.00142 0.00141 0.00173 0.00218 126 2PZ -0.00318 0.00489 -0.00066 -0.00494 -0.00269 127 3S -0.00463 0.00426 0.00151 -0.00276 -0.00347 128 3PX 0.00173 -0.00267 -0.00011 0.00257 0.00249 129 3PY -0.00016 -0.00012 0.00119 0.00113 0.00223 130 3PZ -0.00177 0.00201 0.00006 -0.00265 -0.00177 131 4XX -0.00013 0.00034 0.00024 0.00028 -0.00002 132 4YY 0.00035 -0.00027 -0.00006 0.00006 0.00004 133 4ZZ -0.00012 -0.00016 -0.00026 -0.00023 0.00020 134 4XY 0.00008 0.00007 -0.00006 -0.00010 -0.00004 135 4XZ 0.00025 -0.00033 0.00008 0.00020 -0.00006 136 4YZ -0.00006 -0.00005 0.00005 0.00018 0.00002 137 17 H 1S 0.00025 -0.00164 -0.00076 0.00061 0.00052 138 2S 0.00042 -0.00286 -0.00152 0.00015 0.00176 139 18 H 1S 0.00001 -0.00025 0.00095 0.00152 0.00018 140 2S 0.00008 0.00050 0.00209 0.00261 0.00057 141 19 O 1S 0.00028 0.00067 0.00020 0.00018 0.00005 142 2S -0.00039 -0.00127 -0.00052 -0.00032 0.00006 143 2PX -0.00082 -0.00346 -0.00193 -0.00084 -0.00022 144 2PY 0.00040 0.00045 -0.00018 0.00034 -0.00009 145 2PZ -0.00148 -0.00451 -0.00238 -0.00090 0.00001 146 3S -0.00028 -0.00241 -0.00047 -0.00121 -0.00080 147 3PX -0.00044 -0.00271 -0.00153 -0.00093 -0.00048 148 3PY 0.00032 0.00014 0.00013 0.00014 -0.00010 149 3PZ -0.00085 -0.00364 -0.00237 -0.00098 0.00000 150 4XX -0.00010 0.00012 0.00017 0.00017 0.00007 151 4YY 0.00003 0.00001 -0.00003 0.00002 0.00007 152 4ZZ 0.00006 0.00005 -0.00013 -0.00009 -0.00001 153 4XY -0.00003 -0.00014 -0.00008 -0.00003 -0.00004 154 4XZ -0.00002 0.00007 0.00003 0.00004 -0.00001 155 4YZ -0.00009 -0.00013 -0.00005 0.00001 0.00001 156 20 O 1S 0.00005 -0.00009 -0.00039 0.00001 -0.00016 157 2S -0.00012 0.00025 0.00091 0.00006 0.00020 158 2PX -0.00069 -0.00045 0.00128 -0.00034 0.00087 159 2PY 0.00036 -0.00042 -0.00035 -0.00013 -0.00017 160 2PZ -0.00069 -0.00152 0.00076 -0.00058 0.00064 161 3S -0.00057 0.00027 0.00184 0.00001 0.00139 162 3PX -0.00055 -0.00055 0.00063 -0.00044 0.00081 163 3PY 0.00039 -0.00036 -0.00066 -0.00009 -0.00040 164 3PZ -0.00043 -0.00104 0.00052 -0.00047 0.00035 165 4XX 0.00000 -0.00003 -0.00005 0.00001 -0.00004 166 4YY 0.00000 0.00003 0.00008 0.00003 -0.00002 167 4ZZ 0.00005 0.00005 -0.00003 0.00001 -0.00007 168 4XY 0.00002 0.00004 -0.00002 0.00001 -0.00004 169 4XZ 0.00001 -0.00003 -0.00012 0.00000 -0.00004 170 4YZ 0.00004 0.00001 -0.00008 -0.00002 -0.00002 171 21 C 1S 0.00002 -0.00012 -0.00007 -0.00017 -0.00003 172 2S -0.00008 0.00036 0.00038 0.00037 0.00012 173 2PX 0.00020 0.00074 0.00013 0.00031 -0.00002 174 2PY -0.00003 -0.00072 -0.00085 -0.00048 -0.00029 175 2PZ 0.00024 -0.00003 0.00004 -0.00002 0.00005 176 3S -0.00007 0.00060 0.00040 0.00059 0.00008 177 3PX -0.00005 0.00013 -0.00075 -0.00012 -0.00037 178 3PY 0.00019 -0.00076 -0.00114 -0.00051 -0.00010 179 3PZ -0.00008 -0.00071 -0.00007 -0.00021 0.00012 180 4XX -0.00006 -0.00019 -0.00006 -0.00005 0.00002 181 4YY 0.00001 0.00006 0.00001 0.00003 -0.00001 182 4ZZ 0.00006 0.00007 -0.00001 0.00000 -0.00002 183 4XY -0.00001 0.00007 0.00009 0.00002 0.00002 184 4XZ -0.00009 -0.00016 -0.00003 -0.00003 0.00001 185 4YZ 0.00002 0.00013 0.00014 0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 -0.00025 -0.00031 0.00007 187 2S -0.00060 -0.00197 -0.00113 -0.00088 -0.00011 188 23 H 1S 0.00029 0.00050 0.00017 0.00018 -0.00001 189 2S 0.00042 0.00117 -0.00023 0.00015 -0.00039 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.06108 0.32601 18 2PX 0.00137 0.00135 0.34895 19 2PY 0.00186 0.00372 0.01259 0.41139 20 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39186 21 3S -0.19677 0.28868 -0.04142 -0.00160 0.00462 22 3PX 0.00513 -0.00814 0.20157 -0.02642 0.03981 23 3PY -0.00719 -0.00824 -0.02144 0.13270 0.01205 24 3PZ 0.00797 -0.01693 0.04362 -0.00316 0.16555 25 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 26 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00238 27 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 28 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 29 4XZ 0.00268 -0.00572 0.00067 -0.00586 0.00628 30 4YZ -0.00106 0.00231 -0.00357 0.00095 0.01163 31 3 C 1S -0.00459 0.00658 -0.00371 0.01012 -0.00313 32 2S 0.00658 -0.01954 0.00846 -0.02795 0.01041 33 2PX -0.00371 0.00845 -0.10395 0.02502 -0.03146 34 2PY -0.01012 0.02795 -0.02504 0.03608 -0.01683 35 2PZ -0.00313 0.01041 -0.03147 0.01683 -0.05690 36 3S 0.02759 -0.02935 0.01388 -0.03316 -0.02656 37 3PX -0.00343 0.00831 -0.09452 0.02860 -0.04064 38 3PY -0.01020 0.00626 -0.00785 -0.01048 0.02201 39 3PZ -0.00253 0.00977 -0.02866 0.01664 -0.04661 40 4XX -0.00044 -0.00028 0.00117 -0.00089 0.00130 41 4YY -0.00079 0.00055 -0.00141 0.00117 -0.00177 42 4ZZ -0.00044 -0.00001 -0.00073 -0.00036 0.00002 43 4XY -0.00018 0.00039 -0.00017 0.00082 -0.00109 44 4XZ -0.00002 -0.00047 -0.00135 -0.00009 -0.00096 45 4YZ -0.00037 0.00055 -0.00099 0.00066 0.00217 46 4 C 1S -0.00341 0.00799 -0.00013 0.01143 0.00945 47 2S 0.00805 -0.01931 -0.00050 -0.02691 -0.03038 48 2PX 0.00518 -0.01249 -0.02109 -0.00684 -0.01522 49 2PY -0.01241 0.03302 0.00143 0.03368 0.03576 50 2PZ -0.00307 0.00919 -0.00883 0.00518 0.01474 51 3S -0.00219 -0.01801 0.00517 -0.08499 0.04252 52 3PX -0.00079 -0.00485 -0.02906 0.00005 0.00316 53 3PY -0.00504 0.01555 -0.01320 0.04883 -0.01167 54 3PZ 0.00764 -0.00395 -0.01655 -0.00307 -0.04323 55 4XX -0.00014 0.00036 -0.00090 0.00028 -0.00088 56 4YY -0.00100 0.00208 -0.00238 0.00428 0.00262 57 4ZZ -0.00001 -0.00008 0.00204 -0.00059 0.00258 58 4XY 0.00018 -0.00030 -0.00905 0.00091 -0.00719 59 4XZ 0.00027 -0.00062 0.00203 -0.00086 -0.00005 60 4YZ -0.00211 0.00444 -0.00466 0.00633 0.00605 61 5 H 1S 0.01303 -0.02811 0.00994 -0.00381 -0.04387 62 2S 0.01856 -0.03297 0.02490 0.00037 -0.09601 63 6 H 1S -0.00745 0.01733 0.00073 0.01536 0.03355 64 2S -0.01207 0.02472 0.00396 0.03065 0.06995 65 7 C 1S -0.00178 0.00203 0.01014 -0.00432 0.00361 66 2S 0.00088 -0.01175 -0.01512 0.00318 -0.00712 67 2PX -0.00337 0.00216 -0.09617 0.03273 -0.05344 68 2PY -0.00036 0.00341 0.02837 -0.01780 0.01151 69 2PZ -0.00708 0.00896 -0.08499 0.02216 -0.05579 70 3S 0.01627 -0.00059 -0.03823 0.03809 0.00096 71 3PX 0.00364 -0.00783 -0.05825 0.02307 -0.04996 72 3PY 0.00003 0.00570 0.03775 0.00623 0.02707 73 3PZ 0.00155 0.00701 -0.05985 0.01612 -0.01994 74 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 75 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 76 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 77 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 78 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 79 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 80 8 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02039 81 2S 0.00655 -0.01226 0.04792 -0.01065 0.04126 82 9 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 83 2S 0.00284 -0.00361 0.00871 -0.00684 0.00600 84 2PX 0.00614 -0.01795 0.00239 -0.00664 0.00500 85 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00875 86 2PZ 0.00598 -0.01530 0.01206 -0.00694 0.00835 87 3S -0.00273 -0.01789 0.00114 -0.04083 -0.00820 88 3PX 0.00469 -0.01285 0.00853 -0.00807 0.02080 89 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 90 3PZ 0.00230 -0.01589 0.00856 -0.00736 -0.00722 91 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 92 4YY 0.00014 -0.00011 -0.00040 -0.00008 -0.00049 93 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 94 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 95 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 96 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 97 10 H 1S -0.00232 0.00538 -0.01953 0.00854 -0.01188 98 2S -0.00405 0.00722 -0.03566 0.01617 -0.03080 99 11 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00837 100 2S -0.00361 0.01354 -0.02065 0.02463 -0.02720 101 12 H 1S -0.05974 0.11313 -0.03567 -0.26354 -0.01523 102 2S -0.01318 0.02654 -0.02582 -0.24292 0.00121 103 13 C 1S -0.00188 0.00452 0.00258 0.00948 -0.00507 104 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01179 105 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 106 2PY -0.01008 0.02606 0.02638 0.03534 -0.01528 107 2PZ 0.00332 -0.00980 -0.00895 -0.00623 0.01169 108 3S -0.00249 -0.01275 0.02498 -0.07999 0.03943 109 3PX 0.00056 0.00525 0.01174 0.00077 -0.01384 110 3PY -0.00694 0.02183 0.01114 0.05358 -0.01823 111 3PZ -0.00008 -0.00677 -0.00008 -0.00806 0.01469 112 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 113 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 114 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 115 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 116 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 117 4YZ 0.00106 -0.00215 -0.00485 -0.00279 0.00362 118 14 H 1S -0.00412 0.01082 0.00465 0.01090 -0.01587 119 2S -0.00541 0.01200 0.00030 0.02098 -0.02861 120 15 H 1S -0.00199 0.00839 0.02437 0.00437 -0.00381 121 2S -0.00265 0.00790 0.03233 0.01230 -0.00476 122 16 C 1S 0.01244 -0.02357 -0.03606 -0.02998 0.04416 123 2S -0.02396 0.03949 0.07419 0.05502 -0.09016 124 2PX 0.04790 -0.10348 -0.10579 -0.09325 0.15608 125 2PY 0.02375 -0.04949 -0.08845 -0.03188 0.07092 126 2PZ -0.04592 0.09406 0.13904 0.08292 -0.13092 127 3S 0.00574 0.02216 0.05713 0.11780 -0.11982 128 3PX 0.00940 -0.03227 -0.05668 -0.04713 0.07740 129 3PY 0.00508 -0.00884 -0.04983 0.00330 0.03350 130 3PZ -0.00844 0.03021 0.07258 0.04277 -0.05937 131 4XX -0.00124 0.00156 -0.00791 0.00281 -0.00508 132 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 133 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 134 4XY -0.00307 0.00570 0.00321 -0.00243 -0.00650 135 4XZ 0.00455 -0.00898 -0.00379 -0.00623 0.00419 136 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 137 17 H 1S 0.00836 -0.01923 -0.00781 -0.00216 0.03479 138 2S 0.01324 -0.02578 0.00586 -0.01065 0.08285 139 18 H 1S 0.00784 -0.02317 -0.02370 -0.00467 0.01466 140 2S 0.01198 -0.02844 -0.06285 -0.00793 0.01757 141 19 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 142 2S 0.00268 -0.00668 0.02195 -0.00203 0.00742 143 2PX 0.00889 -0.01756 0.06628 -0.01290 0.02472 144 2PY -0.00038 -0.00094 0.00085 -0.00424 0.00146 145 2PZ 0.00866 -0.01316 0.06209 -0.01558 0.02921 146 3S 0.00061 -0.01745 0.05591 -0.00874 0.00523 147 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 148 3PY 0.00011 -0.00345 0.00650 -0.00475 0.00072 149 3PZ 0.00749 -0.00983 0.05298 -0.01507 0.02888 150 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 151 4YY 0.00025 0.00059 0.00045 -0.00067 0.00094 152 4ZZ 0.00030 0.00092 0.00040 0.00037 0.00115 153 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 154 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 155 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 156 20 O 1S 0.00002 -0.00145 0.00291 -0.00133 0.00101 157 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 158 2PX -0.00122 0.00717 -0.00222 0.00519 -0.00202 159 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 160 2PZ -0.00102 0.00620 0.00800 -0.00389 0.00418 161 3S 0.00101 0.00704 -0.01490 0.00945 0.00560 162 3PX -0.00035 0.00720 0.00157 0.00442 0.00312 163 3PY 0.00003 -0.00141 0.00584 -0.00675 0.00124 164 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 165 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 166 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 167 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 168 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 169 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 170 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 171 21 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 172 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 173 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 174 2PY 0.00231 -0.00450 0.02133 -0.00326 0.00770 175 2PZ -0.00019 0.00111 0.00274 -0.00073 0.00114 176 3S -0.00011 -0.00143 -0.01460 0.00083 -0.00543 177 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 178 3PY 0.00177 -0.00297 0.02403 -0.00634 0.01165 179 3PZ 0.00031 -0.00114 0.01039 -0.00087 0.00566 180 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 181 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 182 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 183 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 184 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 185 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 186 22 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 187 2S 0.00193 -0.00161 0.02778 -0.00339 0.00985 188 23 H 1S -0.00090 0.00132 -0.00532 0.00104 -0.00239 189 2S -0.00194 0.00386 -0.01247 0.00334 -0.00851 21 22 23 24 25 21 3S 0.29353 22 3PX -0.03134 0.13459 23 3PY 0.00441 -0.02086 0.05434 24 3PZ -0.02127 0.05105 -0.00138 0.08688 25 4XX -0.01007 -0.00215 0.00209 -0.00292 0.00127 26 4YY 0.00408 -0.00070 -0.00642 -0.00124 -0.00040 27 4ZZ -0.00795 0.00300 0.00273 0.00383 0.00022 28 4XY 0.00191 0.00336 -0.00167 0.00000 -0.00012 29 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 30 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 31 3 C 1S 0.02760 -0.00344 0.01020 -0.00253 -0.00044 32 2S -0.02935 0.00831 -0.00626 0.00977 -0.00028 33 2PX 0.01387 -0.09452 0.00784 -0.02866 0.00117 34 2PY 0.03316 -0.02861 -0.01048 -0.01664 0.00089 35 2PZ -0.02657 -0.04063 -0.02201 -0.04661 0.00130 36 3S -0.04354 0.01187 -0.00696 -0.00803 0.00016 37 3PX 0.01186 -0.08214 0.00689 -0.03537 0.00162 38 3PY 0.00697 -0.00690 -0.01224 0.00961 -0.00008 39 3PZ -0.00803 -0.03536 -0.00961 -0.03040 0.00069 40 4XX 0.00016 0.00162 0.00008 0.00069 0.00004 41 4YY 0.00058 -0.00113 -0.00026 -0.00130 -0.00005 42 4ZZ 0.00039 -0.00100 -0.00042 0.00006 0.00011 43 4XY 0.00050 0.00039 0.00061 -0.00089 0.00008 44 4XZ -0.00045 -0.00136 -0.00046 -0.00148 0.00005 45 4YZ 0.00199 -0.00057 0.00084 0.00190 -0.00002 46 4 C 1S 0.00706 -0.00155 0.00344 0.00614 0.00018 47 2S -0.01923 0.00072 -0.00954 -0.01691 -0.00032 48 2PX -0.03006 -0.03302 -0.01632 -0.02828 0.00004 49 2PY 0.02491 -0.01268 -0.00508 0.02793 0.00146 50 2PZ 0.04788 -0.01350 0.00176 0.01867 0.00054 51 3S -0.00699 0.02003 -0.02323 0.02045 -0.00182 52 3PX -0.00547 -0.02961 -0.00540 -0.01332 0.00031 53 3PY 0.01195 -0.02142 0.00733 -0.00761 0.00178 54 3PZ 0.00648 -0.02113 -0.00345 -0.02031 0.00101 55 4XX 0.00071 -0.00118 -0.00002 -0.00014 0.00010 56 4YY 0.00177 -0.00133 0.00120 -0.00025 -0.00014 57 4ZZ 0.00061 0.00192 0.00061 0.00243 0.00001 58 4XY -0.00034 -0.00702 0.00063 -0.00475 0.00025 59 4XZ -0.00094 0.00233 -0.00008 -0.00025 -0.00002 60 4YZ 0.00699 -0.00236 0.00322 0.00245 -0.00016 61 5 H 1S -0.05137 -0.00537 -0.00706 -0.01816 0.00274 62 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 63 6 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 64 2S 0.04600 0.00681 0.01435 0.04555 -0.00094 65 7 C 1S 0.00643 -0.00004 -0.00140 0.00539 -0.00117 66 2S -0.00116 -0.00216 0.00541 -0.00889 0.00202 67 2PX -0.00328 -0.06339 0.00957 -0.04567 0.00413 68 2PY 0.00310 0.01665 0.00035 0.02344 -0.00259 69 2PZ 0.03656 -0.06052 0.02168 -0.04285 0.00356 70 3S 0.01384 -0.01594 0.01741 -0.01386 0.00247 71 3PX -0.00397 -0.04197 0.00784 -0.03718 0.00353 72 3PY 0.00071 0.02790 -0.00033 0.02218 -0.00196 73 3PZ 0.01977 -0.03872 0.01251 -0.02313 0.00187 74 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 75 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 76 4ZZ -0.00388 0.00145 -0.00224 0.00186 0.00014 77 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 78 4XZ 0.00234 -0.00458 0.00115 -0.00211 -0.00007 79 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 80 8 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 81 2S -0.03275 0.04294 -0.01625 0.02356 -0.00068 82 9 C 1S -0.00191 -0.00291 -0.00119 -0.00259 0.00024 83 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 84 2PX 0.00497 0.01484 0.01266 -0.00068 0.00127 85 2PY 0.00301 -0.01430 -0.00281 -0.01855 0.00119 86 2PZ -0.00918 0.02573 0.00905 -0.00178 0.00139 87 3S -0.00973 0.00298 -0.00289 -0.00039 0.00013 88 3PX 0.00120 0.01711 0.00775 0.00678 0.00033 89 3PY 0.00634 0.01234 0.00361 0.00139 -0.00014 90 3PZ -0.00800 0.01410 0.00454 -0.00698 0.00142 91 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 92 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 93 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 94 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 95 4XZ 0.00077 0.00235 0.00078 0.00178 -0.00009 96 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 97 10 H 1S 0.00796 -0.02138 -0.00249 -0.01045 0.00033 98 2S 0.00730 -0.03645 -0.00298 -0.02163 0.00129 99 11 H 1S 0.00683 -0.00885 -0.00887 -0.00707 0.00003 100 2S 0.01579 -0.02052 -0.00300 -0.01990 0.00000 101 12 H 1S 0.11156 -0.00247 -0.08502 -0.01081 -0.00811 102 2S 0.03261 0.00816 -0.07297 0.00333 -0.00547 103 13 C 1S 0.00063 0.00005 0.00297 -0.00497 0.00045 104 2S -0.00690 -0.00390 -0.00873 0.00965 -0.00095 105 2PX -0.01494 0.01466 -0.02169 -0.02705 0.00047 106 2PY 0.02631 0.01498 0.01261 -0.01785 0.00244 107 2PZ -0.01129 -0.00689 0.01256 0.01018 -0.00109 108 3S -0.00945 0.02906 -0.02681 0.03637 -0.00265 109 3PX -0.01044 0.00963 -0.01197 -0.01673 -0.00002 110 3PY 0.01954 0.00004 0.01613 -0.01327 0.00159 111 3PZ -0.00764 -0.00018 0.00304 0.01048 -0.00061 112 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 113 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 114 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 115 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 116 4XZ 0.00067 0.00003 -0.00076 -0.00127 0.00006 117 4YZ -0.00239 -0.00205 -0.00053 0.00114 -0.00022 118 14 H 1S 0.01434 -0.00148 -0.00439 -0.00934 0.00148 119 2S 0.01287 -0.01139 -0.00184 -0.01853 0.00239 120 15 H 1S -0.00714 0.02215 -0.00996 -0.01260 -0.00032 121 2S -0.00384 0.02882 -0.00251 -0.01211 -0.00043 122 16 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 123 2S 0.01380 0.01259 0.01502 -0.01805 0.00325 124 2PX -0.06879 -0.04388 -0.00853 0.05917 0.00835 125 2PY -0.03176 -0.03958 -0.01132 0.02976 -0.00373 126 2PZ 0.09340 0.03897 0.01734 -0.04187 0.00581 127 3S -0.00960 -0.01346 0.02719 -0.03146 0.00542 128 3PX -0.01393 -0.02374 -0.00357 0.02816 0.00303 129 3PY -0.00118 -0.02542 -0.00175 0.00868 -0.00205 130 3PZ 0.02438 0.02246 0.00470 -0.01695 0.00314 131 4XX 0.00362 -0.00668 0.00209 -0.00403 0.00072 132 4YY -0.00155 0.00045 -0.00350 0.00121 -0.00030 133 4ZZ -0.00028 0.00567 0.00007 0.00431 -0.00057 134 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 135 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 136 4YZ -0.00518 -0.00285 0.00178 0.00106 -0.00007 137 17 H 1S -0.03973 0.00861 0.00045 0.01726 -0.00315 138 2S -0.04433 0.02828 -0.00503 0.03715 -0.00458 139 18 H 1S -0.01004 -0.02696 0.01210 0.00690 0.00852 140 2S -0.00441 -0.04470 0.01397 -0.00203 0.00744 141 19 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 142 2S 0.00391 0.00682 0.00694 0.01294 -0.00008 143 2PX -0.04867 0.04551 -0.02805 0.03115 0.00328 144 2PY 0.02110 0.01179 -0.00718 -0.01288 -0.00016 145 2PZ -0.09209 0.03826 -0.05302 0.04297 0.00250 146 3S -0.02042 0.02385 0.00110 0.02508 -0.00019 147 3PX -0.04104 0.03456 -0.02403 0.02364 0.00191 148 3PY 0.00960 0.01157 -0.00612 -0.00743 0.00012 149 3PZ -0.06528 0.03394 -0.03854 0.03638 0.00158 150 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 151 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 152 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 153 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 154 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 155 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 156 20 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 157 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 158 2PX -0.01281 -0.00674 -0.01517 -0.00522 0.00028 159 2PY 0.00840 0.00805 -0.00076 0.00885 -0.00028 160 2PZ -0.00222 -0.00039 -0.01151 0.00888 -0.00064 161 3S -0.00785 -0.01129 -0.00441 0.00201 -0.00003 162 3PX -0.00781 -0.00337 -0.01144 0.00045 -0.00008 163 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 164 3PZ -0.00102 -0.00407 -0.00955 0.00421 -0.00059 165 4XX -0.00078 0.00131 -0.00004 0.00027 0.00006 166 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 167 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 168 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 169 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 170 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 171 21 C 1S -0.00367 0.00194 -0.00126 0.00180 0.00012 172 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 173 2PX 0.01153 -0.00373 0.00221 -0.01195 -0.00057 174 2PY -0.01392 0.01393 0.00028 0.01122 0.00046 175 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 176 3S 0.00443 -0.00691 0.00086 -0.00892 0.00036 177 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 178 3PY -0.00332 0.01832 -0.00133 0.01093 -0.00026 179 3PZ -0.00744 0.00652 -0.00362 0.00588 0.00012 180 4XX -0.00272 0.00166 -0.00214 0.00123 0.00011 181 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 -0.00018 0.00126 -0.00035 -0.00006 183 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 184 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 185 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 186 22 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 187 2S -0.02883 0.01288 -0.01947 0.01837 0.00067 188 23 H 1S 0.01209 -0.00158 0.00876 -0.00402 -0.00031 189 2S 0.02083 -0.00651 0.01473 -0.00777 -0.00056 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00083 0.00134 28 4XY 0.00016 -0.00014 0.00038 29 4XZ 0.00034 0.00007 0.00002 0.00090 30 4YZ 0.00008 0.00006 -0.00024 0.00012 0.00071 31 3 C 1S -0.00079 -0.00044 0.00018 -0.00002 0.00037 32 2S 0.00055 -0.00001 -0.00039 -0.00047 -0.00055 33 2PX -0.00141 -0.00073 0.00017 -0.00135 0.00098 34 2PY -0.00117 0.00036 0.00082 0.00009 0.00066 35 2PZ -0.00177 0.00002 0.00109 -0.00096 -0.00217 36 3S 0.00058 0.00039 -0.00050 -0.00045 -0.00199 37 3PX -0.00113 -0.00100 -0.00039 -0.00136 0.00057 38 3PY 0.00026 0.00042 0.00061 0.00046 0.00084 39 3PZ -0.00130 0.00006 0.00089 -0.00148 -0.00190 40 4XX -0.00005 0.00011 -0.00008 0.00005 0.00002 41 4YY 0.00037 -0.00018 0.00010 0.00001 0.00011 42 4ZZ -0.00018 0.00007 0.00000 0.00011 -0.00007 43 4XY -0.00010 0.00000 -0.00018 -0.00011 0.00008 44 4XZ 0.00001 0.00011 0.00011 0.00039 -0.00003 45 4YZ -0.00011 0.00007 0.00008 0.00003 -0.00021 46 4 C 1S -0.00185 0.00103 0.00017 -0.00043 -0.00123 47 2S 0.00428 -0.00218 -0.00048 0.00068 0.00226 48 2PX -0.00018 0.00229 0.00264 0.00707 0.00037 49 2PY -0.00989 0.00349 0.00132 -0.00076 -0.00717 50 2PZ -0.00142 0.00131 0.00153 0.00333 -0.00061 51 3S 0.00641 -0.00234 -0.00039 0.00340 0.00410 52 3PX -0.00066 0.00169 0.00147 0.00530 0.00031 53 3PY -0.00506 0.00134 0.00022 -0.00078 -0.00249 54 3PZ -0.00003 -0.00003 0.00093 0.00191 -0.00173 55 4XX -0.00018 0.00002 0.00005 -0.00005 -0.00020 56 4YY -0.00003 0.00017 -0.00007 -0.00008 0.00038 57 4ZZ -0.00025 0.00009 -0.00001 0.00001 -0.00028 58 4XY 0.00002 -0.00023 -0.00017 -0.00047 -0.00009 59 4XZ 0.00012 0.00001 -0.00005 0.00007 0.00005 60 4YZ -0.00015 -0.00012 -0.00015 -0.00009 0.00029 61 5 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 62 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 63 6 H 1S -0.00253 0.00052 0.00010 0.00007 -0.00104 64 2S -0.00366 0.00154 0.00001 0.00002 -0.00036 65 7 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 66 2S -0.00132 0.00005 -0.00072 0.00281 -0.00075 67 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 68 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 69 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 70 3S -0.00286 0.00019 -0.00121 0.00360 -0.00034 71 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 72 3PY -0.00003 0.00085 0.00008 -0.00154 0.00065 73 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 74 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 75 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 76 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 77 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 78 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 79 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 80 8 H 1S -0.00118 0.00145 0.00043 0.00289 0.00033 81 2S -0.00045 0.00205 0.00066 0.00206 0.00100 82 9 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 83 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 84 2PX -0.00064 0.00194 -0.00123 0.00619 -0.00130 85 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 86 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 87 3S 0.00170 0.00004 -0.00048 0.00209 -0.00116 88 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 89 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 90 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 91 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 92 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 93 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 94 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 95 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 96 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 97 10 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 98 2S -0.00042 -0.00109 0.00013 -0.00197 0.00006 99 11 H 1S 0.00087 -0.00035 0.00061 0.00011 0.00036 100 2S 0.00156 -0.00131 0.00078 -0.00002 0.00046 101 12 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 102 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 103 13 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 104 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 105 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 106 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 107 2PZ 0.00084 -0.00022 0.00059 -0.00078 -0.00059 108 3S 0.00575 -0.00201 0.00197 0.00035 -0.00156 109 3PX 0.00023 0.00031 -0.00015 0.00028 0.00036 110 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00195 111 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 112 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 113 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 114 4ZZ -0.00023 0.00001 -0.00012 -0.00004 0.00014 115 4XY -0.00016 0.00019 0.00005 -0.00006 -0.00017 116 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 117 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 118 14 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 119 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 120 15 H 1S -0.00102 0.00150 -0.00086 0.00039 0.00054 121 2S -0.00202 0.00252 -0.00114 0.00119 0.00035 122 16 C 1S 0.00156 -0.00143 -0.00239 0.00437 0.00280 123 2S -0.00345 0.00169 0.00462 -0.00808 -0.00538 124 2PX 0.00282 -0.00375 -0.00337 0.00314 0.00632 125 2PY 0.00945 -0.00316 0.00344 0.00565 -0.00256 126 2PZ -0.00289 -0.00993 0.00554 -0.00345 -0.00441 127 3S -0.00724 0.00263 0.00422 -0.01029 -0.00641 128 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 129 3PY 0.00365 -0.00115 0.00156 0.00312 -0.00078 130 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 131 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 132 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 133 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 134 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 135 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 136 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 137 17 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 138 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 139 18 H 1S -0.00239 -0.00292 -0.00078 -0.00298 0.00156 140 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 141 19 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 142 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 143 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 144 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 145 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 146 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 147 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 148 3PY -0.00010 0.00035 0.00010 0.00086 -0.00035 149 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 150 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 151 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 152 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 153 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 154 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 155 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 156 20 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 157 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 158 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 159 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 160 2PZ 0.00104 -0.00053 0.00061 -0.00291 0.00067 161 3S 0.00004 0.00037 0.00019 0.00034 0.00034 162 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00056 163 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 164 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 165 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 166 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 167 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 168 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 169 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 171 21 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 172 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 173 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 174 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 175 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 176 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 177 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 178 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 179 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 180 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 181 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 182 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 183 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 184 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 185 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 187 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 188 23 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 189 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.06108 0.32600 33 2PX 0.00137 0.00135 0.34895 34 2PY -0.00186 -0.00372 -0.01260 0.41139 35 2PZ -0.00409 0.00570 -0.03323 -0.01966 0.39186 36 3S -0.19678 0.28869 -0.04143 0.00159 0.00461 37 3PX 0.00513 -0.00814 0.20156 0.02642 0.03981 38 3PY 0.00719 0.00824 0.02145 0.13271 -0.01204 39 3PZ 0.00797 -0.01693 0.04362 0.00316 0.16555 40 4XX -0.01165 -0.01268 -0.00008 -0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 42 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 43 4XY 0.00144 -0.00305 -0.00713 -0.00233 0.00297 44 4XZ 0.00268 -0.00572 0.00067 0.00585 0.00628 45 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 46 4 C 1S 0.01820 -0.03387 0.01247 0.03914 -0.06920 47 2S -0.03656 0.06338 -0.02887 -0.07810 0.14401 48 2PX -0.01016 0.01981 0.18250 0.00828 0.15740 49 2PY -0.03660 0.07636 -0.00834 -0.05067 0.15691 50 2PZ 0.07344 -0.14774 0.12419 0.15364 -0.18244 51 3S 0.00947 0.01598 -0.01394 -0.09103 0.06288 52 3PX 0.00716 -0.00751 0.12105 0.02350 0.07216 53 3PY -0.00664 0.01372 0.00596 0.00956 0.08829 54 3PZ 0.00572 -0.03328 0.06022 0.05155 -0.01035 55 4XX 0.00197 -0.00391 0.00460 0.00268 -0.00489 56 4YY 0.00121 -0.00333 0.00045 0.01327 -0.00352 57 4ZZ -0.00362 0.00683 -0.00425 -0.00905 -0.00331 58 4XY -0.00128 0.00250 0.00553 0.00056 0.00434 59 4XZ 0.00125 -0.00243 -0.00985 0.00316 -0.00244 60 4YZ 0.00482 -0.00896 0.00406 -0.00230 -0.00890 61 5 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 62 2S -0.01207 0.02472 0.00396 -0.03066 0.06995 63 6 H 1S 0.01303 -0.02811 0.00993 0.00382 -0.04387 64 2S 0.01856 -0.03297 0.02490 -0.00036 -0.09600 65 7 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 66 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 67 2PX 0.00614 -0.01796 0.00239 0.00664 0.00500 68 2PY 0.00131 -0.00281 0.01762 0.01473 0.00876 69 2PZ 0.00598 -0.01531 0.01206 0.00694 0.00835 70 3S -0.00273 -0.01789 0.00113 0.04084 -0.00820 71 3PX 0.00469 -0.01285 0.00854 0.00807 0.02081 72 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01393 73 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 74 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 75 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 76 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 77 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 78 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 79 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 80 8 H 1S -0.00232 0.00538 -0.01953 -0.00855 -0.01188 81 2S -0.00405 0.00722 -0.03565 -0.01617 -0.03080 82 9 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 83 2S 0.00088 -0.01176 -0.01513 -0.00319 -0.00713 84 2PX -0.00337 0.00217 -0.09618 -0.03274 -0.05345 85 2PY 0.00036 -0.00341 -0.02837 -0.01781 -0.01151 86 2PZ -0.00708 0.00896 -0.08500 -0.02217 -0.05580 87 3S 0.01627 -0.00059 -0.03824 -0.03810 0.00095 88 3PX 0.00364 -0.00783 -0.05824 -0.02308 -0.04996 89 3PY -0.00003 -0.00570 -0.03775 0.00624 -0.02707 90 3PZ 0.00155 0.00701 -0.05985 -0.01613 -0.01994 91 4XX -0.00145 0.00260 -0.00450 -0.00217 -0.00488 92 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 93 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 94 4XY -0.00060 0.00158 -0.00189 0.00082 -0.00154 95 4XZ -0.00108 0.00262 -0.00601 -0.00200 -0.00294 96 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 97 10 H 1S 0.00590 -0.01362 0.02038 0.00124 0.02040 98 2S 0.00655 -0.01226 0.04793 0.01064 0.04127 99 11 H 1S -0.05974 0.11313 -0.03570 0.26354 -0.01520 100 2S -0.01318 0.02654 -0.02585 0.24291 0.00123 101 12 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00837 102 2S -0.00361 0.01354 -0.02064 -0.02462 -0.02719 103 13 C 1S 0.01244 -0.02357 -0.03607 0.02997 0.04416 104 2S -0.02396 0.03949 0.07420 -0.05500 -0.09016 105 2PX 0.04790 -0.10349 -0.10582 0.09322 0.15610 106 2PY -0.02374 0.04947 0.08843 -0.03184 -0.07089 107 2PZ -0.04592 0.09406 0.13906 -0.08289 -0.13093 108 3S 0.00574 0.02216 0.05715 -0.11778 -0.11982 109 3PX 0.00940 -0.03226 -0.05670 0.04711 0.07740 110 3PY -0.00508 0.00884 0.04981 0.00332 -0.03349 111 3PZ -0.00844 0.03021 0.07259 -0.04275 -0.05937 112 4XX -0.00124 0.00156 -0.00791 -0.00281 -0.00508 113 4YY 0.00066 -0.00218 -0.00160 0.00988 0.00164 114 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 115 4XY 0.00307 -0.00569 -0.00321 -0.00243 0.00650 116 4XZ 0.00456 -0.00898 -0.00380 0.00623 0.00419 117 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 118 14 H 1S 0.00836 -0.01923 -0.00781 0.00216 0.03479 119 2S 0.01324 -0.02578 0.00586 0.01065 0.08286 120 15 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01466 121 2S 0.01198 -0.02844 -0.06285 0.00792 0.01757 122 16 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 123 2S 0.00482 -0.00915 -0.01152 0.01815 0.01179 124 2PX -0.00233 0.01074 0.01517 -0.00543 -0.01074 125 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 126 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 127 3S -0.00249 -0.01275 0.02496 0.07999 0.03943 128 3PX 0.00056 0.00525 0.01174 -0.00078 -0.01384 129 3PY 0.00694 -0.02183 -0.01114 0.05357 0.01823 130 3PZ -0.00008 -0.00678 -0.00008 0.00806 0.01469 131 4XX 0.00016 -0.00042 0.00365 0.00128 0.00196 132 4YY -0.00049 0.00081 -0.00065 -0.00189 -0.00247 133 4ZZ -0.00026 0.00065 -0.00200 -0.00081 -0.00116 134 4XY 0.00116 -0.00266 -0.00330 0.00360 0.00442 135 4XZ -0.00026 0.00086 0.00015 -0.00083 -0.00124 136 4YZ -0.00106 0.00215 0.00485 -0.00279 -0.00362 137 17 H 1S -0.00412 0.01082 0.00465 -0.01090 -0.01587 138 2S -0.00541 0.01200 0.00030 -0.02098 -0.02861 139 18 H 1S -0.00199 0.00839 0.02438 -0.00437 -0.00381 140 2S -0.00264 0.00790 0.03234 -0.01229 -0.00476 141 19 O 1S 0.00002 -0.00146 0.00291 0.00133 0.00101 142 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 143 2PX -0.00122 0.00718 -0.00222 -0.00519 -0.00201 144 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 145 2PZ -0.00102 0.00620 0.00801 0.00389 0.00418 146 3S 0.00101 0.00704 -0.01489 -0.00945 0.00560 147 3PX -0.00035 0.00720 0.00158 -0.00442 0.00312 148 3PY -0.00002 0.00141 -0.00583 -0.00675 -0.00124 149 3PZ -0.00184 0.00707 0.00302 0.00182 -0.00072 150 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 151 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 152 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 153 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 154 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 155 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 156 20 O 1S -0.00086 0.00337 -0.01007 -0.00120 -0.00238 157 2S 0.00268 -0.00669 0.02196 0.00203 0.00742 158 2PX 0.00889 -0.01757 0.06628 0.01290 0.02472 159 2PY 0.00038 0.00094 -0.00086 -0.00425 -0.00146 160 2PZ 0.00866 -0.01317 0.06209 0.01558 0.02921 161 3S 0.00061 -0.01746 0.05592 0.00874 0.00523 162 3PX 0.00485 -0.01409 0.05226 0.01129 0.01698 163 3PY -0.00011 0.00345 -0.00651 -0.00475 -0.00072 164 3PZ 0.00749 -0.00983 0.05297 0.01507 0.02888 165 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00168 166 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 167 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 168 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 169 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 170 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 171 21 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 172 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00187 173 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 174 2PY -0.00231 0.00450 -0.02133 -0.00326 -0.00770 175 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 176 3S -0.00011 -0.00143 -0.01460 -0.00083 -0.00542 177 3PX -0.00091 0.00222 -0.00299 -0.00133 -0.00394 178 3PY -0.00177 0.00297 -0.02403 -0.00635 -0.01165 179 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 180 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 181 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 182 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 183 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 184 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 185 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 186 22 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 187 2S 0.00193 -0.00161 0.02778 0.00339 0.00985 188 23 H 1S -0.00090 0.00132 -0.00532 -0.00104 -0.00239 189 2S -0.00194 0.00386 -0.01247 -0.00334 -0.00851 36 37 38 39 40 36 3S 0.29356 37 3PX -0.03135 0.13458 38 3PY -0.00442 0.02086 0.05436 39 3PZ -0.02128 0.05104 0.00139 0.08688 40 4XX -0.01007 -0.00215 -0.00209 -0.00293 0.00127 41 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 42 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 43 4XY -0.00191 -0.00336 -0.00167 -0.00001 0.00012 44 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 45 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 46 4 C 1S -0.01204 -0.00123 0.01123 -0.01450 0.00275 47 2S 0.03990 0.00105 -0.02913 0.03845 -0.00570 48 2PX 0.00230 0.13404 0.01795 0.08768 -0.00647 49 2PY 0.05280 0.00032 -0.00611 0.07191 -0.00277 50 2PZ -0.16228 0.05750 0.06278 -0.04941 0.00710 51 3S -0.02058 -0.00534 -0.01666 0.00407 -0.00163 52 3PX -0.01950 0.08767 0.01809 0.04372 -0.00327 53 3PY 0.00712 0.01721 0.00191 0.04173 -0.00219 54 3PZ -0.03123 0.03952 0.01564 0.00713 0.00056 55 4XX -0.00338 0.00206 0.00127 -0.00047 0.00031 56 4YY -0.00244 0.00142 0.00390 -0.00120 -0.00012 57 4ZZ 0.00650 -0.00442 -0.00289 -0.00262 0.00007 58 4XY 0.00289 0.00489 -0.00013 0.00337 -0.00022 59 4XZ 0.00011 -0.00561 -0.00002 -0.00236 0.00014 60 4YZ -0.01073 0.00132 -0.00060 -0.00332 0.00052 61 5 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 62 2S 0.04600 0.00682 -0.01435 0.04555 -0.00094 63 6 H 1S -0.05137 -0.00537 0.00706 -0.01815 0.00274 64 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 65 7 C 1S -0.00191 -0.00291 0.00120 -0.00259 0.00024 66 2S -0.00263 0.00729 0.00026 0.00498 -0.00030 67 2PX 0.00496 0.01485 -0.01266 -0.00067 0.00127 68 2PY -0.00300 0.01430 -0.00282 0.01855 -0.00119 69 2PZ -0.00919 0.02575 -0.00905 -0.00178 0.00139 70 3S -0.00973 0.00298 0.00289 -0.00038 0.00013 71 3PX 0.00119 0.01713 -0.00775 0.00678 0.00033 72 3PY -0.00634 -0.01235 0.00361 -0.00139 0.00014 73 3PZ -0.00801 0.01411 -0.00454 -0.00698 0.00142 74 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 75 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 76 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 77 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 78 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 79 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 80 8 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 81 2S 0.00730 -0.03645 0.00298 -0.02163 0.00129 82 9 C 1S 0.00643 -0.00004 0.00140 0.00539 -0.00117 83 2S -0.00116 -0.00216 -0.00541 -0.00890 0.00203 84 2PX -0.00328 -0.06339 -0.00958 -0.04567 0.00413 85 2PY -0.00311 -0.01664 0.00036 -0.02345 0.00260 86 2PZ 0.03657 -0.06051 -0.02169 -0.04285 0.00356 87 3S 0.01385 -0.01593 -0.01742 -0.01386 0.00247 88 3PX -0.00397 -0.04195 -0.00784 -0.03717 0.00353 89 3PY -0.00071 -0.02789 -0.00033 -0.02218 0.00196 90 3PZ 0.01977 -0.03871 -0.01252 -0.02313 0.00187 91 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 92 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 93 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 94 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 95 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 96 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 97 10 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 98 2S -0.03277 0.04294 0.01626 0.02357 -0.00068 99 11 H 1S 0.11157 -0.00249 0.08502 -0.01080 -0.00811 100 2S 0.03260 0.00815 0.07297 0.00334 -0.00547 101 12 H 1S 0.00683 -0.00885 0.00887 -0.00707 0.00003 102 2S 0.01579 -0.02051 0.00300 -0.01989 0.00000 103 13 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 104 2S 0.01380 0.01259 -0.01501 -0.01805 0.00325 105 2PX -0.06880 -0.04389 0.00852 0.05917 0.00835 106 2PY 0.03174 0.03957 -0.01131 -0.02974 0.00373 107 2PZ 0.09340 0.03898 -0.01734 -0.04187 0.00582 108 3S -0.00960 -0.01346 -0.02718 -0.03146 0.00542 109 3PX -0.01392 -0.02375 0.00356 0.02816 0.00302 110 3PY 0.00117 0.02541 -0.00174 -0.00868 0.00205 111 3PZ 0.02437 0.02247 -0.00470 -0.01695 0.00314 112 4XX 0.00363 -0.00668 -0.00209 -0.00403 0.00072 113 4YY -0.00155 0.00045 0.00350 0.00121 -0.00030 114 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 115 4XY -0.00384 -0.00178 -0.00226 0.00329 0.00043 116 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 117 4YZ 0.00518 0.00284 0.00179 -0.00106 0.00007 118 14 H 1S -0.03973 0.00861 -0.00045 0.01726 -0.00315 119 2S -0.04434 0.02828 0.00503 0.03715 -0.00459 120 15 H 1S -0.01004 -0.02695 -0.01210 0.00690 0.00852 121 2S -0.00441 -0.04469 -0.01397 -0.00203 0.00744 122 16 C 1S 0.00063 0.00005 -0.00297 -0.00497 0.00045 123 2S -0.00690 -0.00391 0.00873 0.00965 -0.00095 124 2PX -0.01494 0.01466 0.02170 -0.02705 0.00047 125 2PY -0.02630 -0.01499 0.01261 0.01784 -0.00243 126 2PZ -0.01129 -0.00689 -0.01256 0.01018 -0.00109 127 3S -0.00945 0.02905 0.02681 0.03636 -0.00264 128 3PX -0.01044 0.00962 0.01197 -0.01674 -0.00002 129 3PY -0.01954 -0.00004 0.01613 0.01327 -0.00159 130 3PZ -0.00764 -0.00018 -0.00304 0.01048 -0.00061 131 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 132 4YY 0.00049 -0.00173 -0.00037 -0.00042 0.00006 133 4ZZ 0.00034 -0.00215 0.00033 -0.00125 0.00010 134 4XY -0.00074 -0.00167 -0.00002 0.00246 0.00019 135 4XZ 0.00067 0.00003 0.00076 -0.00127 0.00006 136 4YZ 0.00239 0.00205 -0.00053 -0.00114 0.00022 137 17 H 1S 0.01434 -0.00148 0.00439 -0.00934 0.00148 138 2S 0.01287 -0.01139 0.00184 -0.01853 0.00239 139 18 H 1S -0.00714 0.02215 0.00996 -0.01260 -0.00032 140 2S -0.00384 0.02883 0.00251 -0.01210 -0.00043 141 19 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 142 2S -0.01157 -0.00614 0.00614 -0.00469 0.00034 143 2PX -0.01282 -0.00674 0.01518 -0.00523 0.00028 144 2PY -0.00840 -0.00804 -0.00076 -0.00886 0.00028 145 2PZ -0.00223 -0.00040 0.01152 0.00888 -0.00064 146 3S -0.00785 -0.01129 0.00440 0.00202 -0.00003 147 3PX -0.00781 -0.00337 0.01145 0.00045 -0.00008 148 3PY -0.00526 -0.00638 -0.00116 -0.00584 0.00023 149 3PZ -0.00102 -0.00407 0.00956 0.00421 -0.00059 150 4XX -0.00078 0.00132 0.00004 0.00027 0.00006 151 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 152 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 153 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 154 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 155 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 156 20 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 157 2S 0.00390 0.00682 -0.00694 0.01295 -0.00007 158 2PX -0.04869 0.04551 0.02806 0.03115 0.00328 159 2PY -0.02109 -0.01180 -0.00720 0.01288 0.00016 160 2PZ -0.09213 0.03824 0.05303 0.04298 0.00251 161 3S -0.02043 0.02385 -0.00111 0.02508 -0.00018 162 3PX -0.04106 0.03456 0.02404 0.02365 0.00191 163 3PY -0.00960 -0.01158 -0.00614 0.00743 -0.00012 164 3PZ -0.06530 0.03392 0.03855 0.03639 0.00158 165 4XX 0.00033 -0.00300 -0.00034 -0.00159 0.00023 166 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 167 4ZZ 0.00200 0.00059 -0.00102 0.00014 -0.00017 168 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 169 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 170 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 171 21 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 172 2S 0.00582 -0.00377 -0.00123 -0.00621 -0.00003 173 2PX 0.01153 -0.00373 -0.00221 -0.01195 -0.00057 174 2PY 0.01393 -0.01393 0.00028 -0.01122 -0.00046 175 2PZ 0.00544 0.00371 -0.00570 0.00117 -0.00027 176 3S 0.00443 -0.00691 -0.00086 -0.00892 0.00036 177 3PX 0.00017 -0.00163 0.00249 -0.00283 -0.00001 178 3PY 0.00332 -0.01832 -0.00133 -0.01093 0.00026 179 3PZ -0.00744 0.00652 0.00363 0.00588 0.00012 180 4XX -0.00272 0.00165 0.00215 0.00123 0.00011 181 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 -0.00018 -0.00126 -0.00035 -0.00006 183 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 184 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 185 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 186 22 H 1S -0.01620 0.00530 0.01053 0.00920 0.00061 187 2S -0.02884 0.01287 0.01947 0.01837 0.00067 188 23 H 1S 0.01209 -0.00158 -0.00876 -0.00402 -0.00031 189 2S 0.02084 -0.00650 -0.01474 -0.00777 -0.00056 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ 0.00034 0.00007 -0.00002 0.00090 45 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 46 4 C 1S 0.00161 -0.00434 -0.00115 0.00133 0.00435 47 2S -0.00337 0.00759 0.00233 -0.00236 -0.00871 48 2PX -0.00018 0.00511 -0.00459 0.01200 -0.00393 49 2PY -0.01232 0.00900 -0.00024 -0.00174 0.00305 50 2PZ 0.00173 0.00395 -0.00387 0.00221 0.00980 51 3S -0.00546 0.00806 0.00182 -0.00125 -0.00542 52 3PX -0.00019 0.00416 -0.00308 0.00835 -0.00080 53 3PY -0.00297 0.00397 0.00027 0.00080 -0.00012 54 3PZ 0.00071 0.00238 -0.00168 0.00240 0.00183 55 4XX -0.00004 -0.00013 -0.00014 0.00008 0.00041 56 4YY 0.00096 -0.00047 -0.00005 0.00026 -0.00008 57 4ZZ -0.00069 0.00016 0.00003 -0.00040 0.00031 58 4XY 0.00013 -0.00017 0.00001 -0.00009 -0.00014 59 4XZ 0.00045 -0.00046 0.00021 0.00017 -0.00007 60 4YZ -0.00038 0.00038 0.00005 -0.00030 0.00039 61 5 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 62 2S -0.00367 0.00154 -0.00001 0.00003 0.00036 63 6 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 64 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 65 7 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 66 2S 0.00036 0.00038 0.00025 0.00107 0.00040 67 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 68 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 69 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 70 3S 0.00170 0.00004 0.00048 0.00208 0.00116 71 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 72 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 73 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 74 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 75 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 76 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 77 4XY -0.00012 0.00002 0.00009 0.00026 0.00010 78 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 79 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 80 8 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 81 2S -0.00042 -0.00109 -0.00013 -0.00197 -0.00006 82 9 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 83 2S -0.00132 0.00005 0.00072 0.00281 0.00076 84 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 85 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 86 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 87 3S -0.00286 0.00019 0.00121 0.00361 0.00034 88 3PX -0.00205 0.00070 0.00115 0.00414 0.00204 89 3PY 0.00003 -0.00085 0.00007 0.00154 0.00065 90 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 91 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 92 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 93 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 94 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 95 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 96 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 97 10 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 98 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 99 11 H 1S 0.01662 -0.01016 -0.00237 0.00185 -0.00063 100 2S 0.01575 -0.00812 -0.00162 0.00344 -0.00082 101 12 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 102 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 103 13 C 1S 0.00156 -0.00143 0.00238 0.00437 -0.00280 104 2S -0.00345 0.00169 -0.00462 -0.00809 0.00538 105 2PX 0.00282 -0.00375 0.00337 0.00315 -0.00632 106 2PY -0.00944 0.00316 0.00344 -0.00565 -0.00256 107 2PZ -0.00290 -0.00993 -0.00553 -0.00345 0.00441 108 3S -0.00724 0.00263 -0.00421 -0.01029 0.00641 109 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 110 3PY -0.00365 0.00115 0.00156 -0.00312 -0.00078 111 3PZ -0.00214 -0.00367 -0.00259 -0.00117 0.00221 112 4XX -0.00025 -0.00050 0.00023 -0.00024 -0.00007 113 4YY 0.00084 -0.00035 -0.00017 0.00032 0.00012 114 4ZZ -0.00041 0.00080 0.00011 0.00005 -0.00032 115 4XY -0.00024 0.00003 0.00014 0.00001 -0.00019 116 4XZ 0.00014 0.00018 0.00017 0.00018 -0.00010 117 4YZ 0.00018 -0.00051 -0.00025 0.00001 0.00011 118 14 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 119 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 120 15 H 1S -0.00239 -0.00292 0.00078 -0.00298 -0.00156 121 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 122 16 C 1S -0.00142 0.00046 0.00079 -0.00011 -0.00080 123 2S 0.00319 -0.00115 -0.00142 0.00021 0.00154 124 2PX -0.00069 0.00134 0.00048 0.00108 -0.00075 125 2PY 0.00808 -0.00239 -0.00547 0.00207 0.00493 126 2PZ 0.00084 -0.00022 -0.00059 -0.00078 0.00059 127 3S 0.00575 -0.00201 -0.00198 0.00035 0.00156 128 3PX 0.00022 0.00032 0.00015 0.00028 -0.00036 129 3PY 0.00556 -0.00155 -0.00250 0.00257 0.00195 130 3PZ 0.00032 0.00032 -0.00042 -0.00025 0.00007 131 4XX -0.00010 0.00014 0.00020 0.00013 -0.00011 132 4YY 0.00009 -0.00005 -0.00026 -0.00024 0.00023 133 4ZZ -0.00023 0.00001 0.00012 -0.00004 -0.00014 134 4XY 0.00016 -0.00019 0.00005 0.00006 -0.00017 135 4XZ -0.00006 0.00004 0.00001 0.00006 -0.00001 136 4YZ -0.00012 -0.00025 -0.00011 -0.00007 0.00011 137 17 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 138 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 139 18 H 1S -0.00102 0.00149 0.00087 0.00039 -0.00054 140 2S -0.00202 0.00252 0.00114 0.00120 -0.00035 141 19 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 142 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 143 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 144 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 145 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 146 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 147 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 148 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 149 3PZ 0.00085 -0.00068 -0.00053 -0.00291 -0.00055 150 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 151 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 152 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 153 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 154 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 156 20 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 157 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 158 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 159 2PY 0.00000 -0.00011 -0.00006 -0.00041 -0.00032 160 2PZ 0.00015 0.00078 -0.00019 0.00164 -0.00033 161 3S -0.00078 0.00104 -0.00071 0.00046 0.00033 162 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 163 3PY 0.00010 -0.00035 0.00010 -0.00087 -0.00035 164 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 165 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 166 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 167 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 168 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 169 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 170 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 171 21 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 172 2S -0.00029 0.00021 0.00009 0.00103 0.00011 173 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 174 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 175 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 176 3S -0.00018 0.00015 0.00023 0.00132 0.00028 177 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 178 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 179 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 180 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 181 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 182 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 183 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 184 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 185 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 187 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 188 23 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 189 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.06255 0.32755 48 2PX -0.00140 0.00252 0.35515 49 2PY -0.00097 -0.00036 0.00138 0.41443 50 2PZ -0.00131 -0.00543 -0.03125 -0.00023 0.40211 51 3S -0.15830 0.24228 0.00292 -0.01318 0.04226 52 3PX 0.00113 -0.00315 0.21934 0.01073 0.03526 53 3PY -0.00251 0.01344 0.02697 0.13649 0.00084 54 3PZ -0.00982 0.03047 0.04209 0.01217 0.12272 55 4XX -0.01240 -0.01304 0.00071 0.00285 0.00347 56 4YY -0.01693 -0.00310 0.00128 -0.01322 0.00402 57 4ZZ -0.01781 -0.00166 -0.00664 0.01342 -0.00166 58 4XY 0.00134 -0.00254 0.00125 -0.00159 -0.00728 59 4XZ 0.00350 -0.00743 -0.00287 -0.00739 -0.00687 60 4YZ -0.00175 0.00281 -0.00873 0.00073 0.01435 61 5 H 1S 0.01228 -0.02561 0.00302 0.04307 -0.02280 62 2S 0.01413 -0.02480 0.01687 0.08410 -0.04848 63 6 H 1S -0.06047 0.11437 -0.10770 0.13131 0.20429 64 2S -0.01307 0.02614 -0.10364 0.11573 0.18744 65 7 C 1S -0.00081 0.00203 -0.00961 -0.00215 -0.00592 66 2S 0.00108 -0.00181 0.02494 0.00412 0.01178 67 2PX 0.00283 -0.00628 0.07963 0.01586 0.04182 68 2PY 0.00030 -0.00018 -0.00870 -0.00476 -0.00047 69 2PZ 0.00256 -0.00486 0.07393 0.01329 0.03685 70 3S 0.00322 -0.01717 0.02582 0.00651 0.04042 71 3PX 0.00175 -0.00019 0.07630 0.02020 0.03053 72 3PY 0.00071 -0.00700 -0.03392 -0.00774 -0.00101 73 3PZ 0.00133 -0.00757 0.04358 0.00502 0.03447 74 4XX -0.00011 0.00030 0.00113 0.00025 0.00034 75 4YY -0.00013 0.00012 0.00060 -0.00051 0.00067 76 4ZZ -0.00033 0.00043 -0.00323 -0.00056 -0.00212 77 4XY 0.00019 -0.00064 0.00062 0.00022 0.00096 78 4XZ -0.00001 0.00032 -0.00079 0.00004 -0.00078 79 4YZ 0.00005 -0.00062 -0.00010 0.00000 0.00077 80 8 H 1S -0.00026 -0.00090 -0.01477 -0.00167 -0.00642 81 2S -0.00046 -0.00318 -0.04093 -0.01070 -0.01042 82 9 C 1S -0.00147 0.00123 -0.00411 -0.00076 -0.00342 83 2S 0.00106 -0.00455 0.01445 0.00061 0.01439 84 2PX 0.00434 -0.01454 0.01847 0.00451 0.02131 85 2PY 0.00049 -0.00143 0.00664 0.00325 0.00218 86 2PZ 0.00469 -0.01529 0.00157 0.00046 0.01566 87 3S 0.00628 0.00376 0.02071 0.00930 -0.00712 88 3PX 0.00386 -0.01646 0.02051 0.00477 0.03439 89 3PY 0.00121 -0.01052 -0.00788 -0.00273 0.01736 90 3PZ 0.00700 -0.00538 0.00983 0.00210 -0.00169 91 4XX -0.00017 0.00025 -0.00359 -0.00040 -0.00053 92 4YY -0.00029 -0.00008 0.00185 -0.00028 0.00138 93 4ZZ -0.00095 0.00042 -0.00117 -0.00018 -0.00156 94 4XY -0.00007 -0.00026 -0.00515 -0.00109 -0.00182 95 4XZ -0.00034 0.00041 -0.00639 -0.00051 -0.00303 96 4YZ 0.00007 -0.00025 -0.00503 -0.00085 -0.00227 97 10 H 1S -0.00109 0.00302 0.02316 0.00384 0.00499 98 2S -0.00149 0.00769 0.03343 0.00295 -0.00292 99 11 H 1S 0.01202 -0.02505 0.00096 -0.03529 0.02659 100 2S 0.01331 -0.02557 0.00977 -0.07177 0.04539 101 12 H 1S -0.00834 0.01853 0.00155 -0.03521 -0.00164 102 2S -0.01169 0.02553 -0.00346 -0.06911 -0.01170 103 13 C 1S -0.00306 0.00583 0.00800 0.00177 -0.01006 104 2S 0.00645 -0.01548 -0.01868 -0.00611 0.02653 105 2PX -0.00664 0.01796 -0.01459 0.00155 -0.04034 106 2PY 0.00144 -0.00333 -0.00706 0.00385 0.00504 107 2PZ 0.01299 -0.03365 -0.02311 -0.01220 0.03950 108 3S 0.00807 -0.01543 -0.07166 0.00864 0.03254 109 3PX -0.00507 0.01254 -0.00725 -0.01112 -0.03982 110 3PY 0.00350 -0.00783 -0.01742 0.00438 0.01673 111 3PZ 0.00772 -0.01716 -0.00500 -0.00144 0.02931 112 4XX 0.00040 -0.00111 -0.00869 -0.00081 -0.00240 113 4YY 0.00066 -0.00161 -0.00031 -0.00172 0.00373 114 4ZZ -0.00193 0.00383 0.00968 0.00408 -0.00456 115 4XY -0.00036 0.00095 -0.00075 0.00158 -0.00273 116 4XZ 0.00028 -0.00057 -0.00042 -0.00099 0.00335 117 4YZ 0.00043 -0.00131 0.00132 -0.00070 0.00275 118 14 H 1S -0.00765 0.01861 0.02815 0.01507 -0.01740 119 2S -0.01117 0.02683 0.07206 0.02255 -0.02836 120 15 H 1S 0.00146 -0.00211 -0.03905 -0.00247 -0.01315 121 2S 0.00149 -0.00233 -0.03686 0.00133 -0.01424 122 16 C 1S -0.00268 0.00518 0.00449 -0.00369 -0.00385 123 2S 0.00477 -0.00902 -0.01318 0.00692 0.00530 124 2PX -0.00575 0.00901 0.01475 -0.01711 -0.00025 125 2PY 0.00391 -0.00924 0.01091 -0.01171 0.02808 126 2PZ 0.00545 -0.01011 -0.01766 0.01848 -0.00079 127 3S 0.01276 -0.02471 -0.01194 0.02743 0.02149 128 3PX -0.00401 0.00652 0.00232 -0.02113 0.00156 129 3PY 0.00322 -0.00782 0.02237 -0.00754 0.02812 130 3PZ 0.00300 -0.00543 0.00004 0.01412 0.00024 131 4XX -0.00003 0.00016 0.00104 0.00096 0.00004 132 4YY -0.00013 0.00028 -0.00171 -0.00189 0.00034 133 4ZZ -0.00007 -0.00015 0.00005 0.00125 -0.00056 134 4XY -0.00012 0.00054 -0.00063 -0.00033 -0.00079 135 4XZ -0.00034 0.00061 0.00073 -0.00126 0.00051 136 4YZ 0.00016 -0.00069 -0.00022 -0.00093 0.00099 137 17 H 1S -0.00055 0.00024 -0.00220 -0.00239 -0.00167 138 2S -0.00112 0.00004 0.00425 -0.00404 0.00328 139 18 H 1S -0.00129 0.00194 0.00672 0.00025 -0.00058 140 2S -0.00201 0.00358 0.02594 0.00482 0.00549 141 19 O 1S 0.00017 -0.00032 0.00064 -0.00007 0.00055 142 2S 0.00030 -0.00040 -0.00314 -0.00067 -0.00034 143 2PX -0.00062 -0.00050 -0.02007 -0.00058 -0.01189 144 2PY 0.00034 -0.00148 0.00167 0.00222 -0.00108 145 2PZ -0.00117 0.00070 -0.02972 -0.00332 -0.01574 146 3S -0.00277 0.00563 0.00737 0.00387 -0.00662 147 3PX -0.00096 0.00146 -0.01782 -0.00060 -0.01388 148 3PY -0.00088 0.00020 0.00990 0.00307 0.00115 149 3PZ -0.00123 0.00051 -0.03369 -0.00486 -0.01600 150 4XX 0.00038 -0.00036 0.00242 0.00028 0.00143 151 4YY 0.00014 -0.00032 0.00037 -0.00024 0.00065 152 4ZZ 0.00034 -0.00016 -0.00314 -0.00064 -0.00098 153 4XY -0.00004 0.00003 -0.00089 -0.00007 -0.00058 154 4XZ 0.00003 -0.00005 -0.00067 -0.00015 -0.00021 155 4YZ -0.00007 -0.00007 -0.00048 -0.00010 -0.00010 156 20 O 1S -0.00016 0.00196 -0.00628 0.00032 -0.00258 157 2S 0.00099 -0.00335 0.01491 -0.00049 0.00319 158 2PX 0.00076 -0.01200 0.02456 -0.00146 0.00916 159 2PY -0.00049 0.00001 -0.00757 -0.00365 -0.00455 160 2PZ -0.00063 -0.01549 0.01403 -0.00533 -0.00171 161 3S -0.00251 -0.00867 0.03775 -0.00003 0.02601 162 3PX -0.00044 -0.00850 0.01225 -0.00192 0.00782 163 3PY 0.00028 0.00156 -0.01626 -0.00301 -0.01028 164 3PZ -0.00024 -0.00918 0.00683 -0.00427 -0.00549 165 4XX 0.00010 -0.00042 -0.00075 -0.00008 -0.00040 166 4YY -0.00004 0.00018 0.00183 0.00015 -0.00016 167 4ZZ -0.00011 0.00126 -0.00155 0.00018 -0.00168 168 4XY 0.00000 0.00055 -0.00050 0.00025 -0.00059 169 4XZ -0.00013 0.00040 -0.00269 -0.00003 -0.00094 170 4YZ -0.00002 0.00061 -0.00133 0.00015 -0.00007 171 21 C 1S -0.00021 0.00037 -0.00255 -0.00074 -0.00130 172 2S 0.00045 -0.00093 0.01070 0.00231 0.00345 173 2PX 0.00019 0.00090 0.00184 0.00183 -0.00043 174 2PY 0.00002 0.00104 -0.01262 -0.00063 -0.00513 175 2PZ 0.00044 0.00038 0.00406 -0.00065 -0.00103 176 3S 0.00163 -0.00175 0.00664 0.00142 0.00527 177 3PX 0.00074 -0.00010 -0.02493 -0.00074 -0.00664 178 3PY -0.00013 0.00005 -0.01587 -0.00148 -0.00357 179 3PZ 0.00020 -0.00051 0.00433 -0.00234 -0.00296 180 4XX -0.00009 -0.00044 -0.00044 -0.00025 -0.00041 181 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 -0.00040 -0.00004 -0.00036 183 4XY -0.00002 -0.00011 0.00120 0.00009 0.00047 184 4XZ -0.00017 -0.00039 -0.00042 -0.00028 -0.00030 185 4YZ -0.00001 -0.00058 0.00207 -0.00005 0.00072 186 22 H 1S -0.00043 -0.00223 -0.00288 -0.00129 -0.00121 187 2S -0.00064 -0.00291 -0.02268 -0.00476 -0.01122 188 23 H 1S 0.00050 0.00107 0.00436 0.00073 0.00111 189 2S 0.00031 0.00288 -0.01399 0.00266 -0.00045 51 52 53 54 55 51 3S 0.23666 52 3PX 0.00653 0.14683 53 3PY -0.00804 0.02136 0.05806 54 3PZ 0.02201 0.04331 0.01311 0.05819 55 4XX -0.00857 0.00095 0.00047 0.00024 0.00073 56 4YY -0.00280 0.00122 -0.00303 0.00086 0.00012 57 4ZZ 0.00017 -0.00369 0.00273 -0.00117 0.00023 58 4XY -0.00508 -0.00039 0.00047 -0.00152 0.00013 59 4XZ -0.00603 -0.00244 -0.00263 -0.00329 0.00011 60 4YZ 0.00534 -0.00323 -0.00013 0.00261 0.00002 61 5 H 1S -0.06018 -0.00165 0.01990 0.00236 0.00081 62 2S -0.06560 0.00208 0.03592 0.00209 0.00146 63 6 H 1S 0.11163 -0.03752 0.03854 0.06087 -0.00203 64 2S 0.05136 -0.03642 0.02569 0.04161 0.00088 65 7 C 1S 0.00055 -0.00684 0.00000 -0.00510 -0.00013 66 2S 0.00014 0.01758 0.00211 0.00932 0.00020 67 2PX -0.01600 0.06941 0.02337 0.04610 0.00029 68 2PY -0.01388 -0.01267 -0.00347 -0.00076 0.00023 69 2PZ -0.01086 0.06699 0.02406 0.03744 0.00057 70 3S -0.01584 0.02582 0.00756 0.02020 0.00058 71 3PX -0.01134 0.06200 0.02274 0.03712 0.00019 72 3PY -0.00543 -0.02752 -0.00859 -0.01206 -0.00002 73 3PZ -0.00497 0.04225 0.01209 0.02569 0.00055 74 4XX -0.00046 0.00154 0.00065 0.00092 0.00000 75 4YY 0.00001 0.00039 -0.00041 0.00063 0.00001 76 4ZZ 0.00080 -0.00298 -0.00042 -0.00198 -0.00004 77 4XY 0.00111 0.00146 -0.00024 0.00013 -0.00005 78 4XZ -0.00195 -0.00054 0.00065 0.00062 0.00002 79 4YZ 0.00064 0.00051 -0.00063 0.00050 -0.00004 80 8 H 1S 0.00977 -0.01278 -0.00787 -0.00834 -0.00030 81 2S 0.01501 -0.03174 -0.01640 -0.01833 -0.00041 82 9 C 1S 0.00181 -0.00602 -0.00355 -0.00327 -0.00073 83 2S -0.00137 0.01485 0.00374 0.01038 0.00068 84 2PX 0.02214 0.02983 -0.00267 0.00666 -0.00075 85 2PY 0.01125 0.01357 0.00680 0.00129 0.00005 86 2PZ 0.00470 0.01379 -0.00870 0.01235 -0.00027 87 3S 0.00523 0.02070 0.00412 0.01026 0.00014 88 3PX 0.01597 0.02879 -0.00352 0.01177 0.00002 89 3PY -0.00057 0.00180 -0.00221 0.00331 0.00001 90 3PZ 0.00405 0.01374 -0.00166 0.00582 -0.00049 91 4XX -0.00201 -0.00155 -0.00031 0.00088 -0.00008 92 4YY -0.00025 0.00116 0.00011 0.00057 0.00000 93 4ZZ 0.00264 -0.00164 -0.00033 -0.00229 0.00003 94 4XY 0.00148 -0.00406 -0.00142 -0.00286 -0.00001 95 4XZ -0.00013 -0.00435 -0.00108 -0.00204 -0.00014 96 4YZ -0.00005 -0.00457 -0.00177 -0.00225 -0.00004 97 10 H 1S 0.00797 0.01782 0.01075 0.00167 0.00048 98 2S 0.00757 0.02039 0.01380 0.00012 0.00043 99 11 H 1S -0.05395 0.00252 -0.00018 0.01405 -0.00033 100 2S -0.05132 0.00957 -0.00649 0.02119 0.00003 101 12 H 1S 0.05321 -0.00062 -0.03275 0.00182 -0.00046 102 2S 0.05940 -0.00550 -0.04660 -0.00343 -0.00112 103 13 C 1S 0.00445 0.00641 0.00522 -0.00358 -0.00080 104 2S -0.01031 -0.01376 -0.00969 0.00673 0.00130 105 2PX -0.01306 -0.02221 0.01512 0.00045 -0.00055 106 2PY 0.01033 -0.00645 0.00586 -0.00697 0.00089 107 2PZ -0.02963 -0.01983 -0.03845 0.01133 0.00258 108 3S 0.01325 -0.04951 -0.02284 -0.00729 0.00150 109 3PX -0.00855 -0.01467 0.00354 -0.00515 -0.00067 110 3PY -0.00848 -0.01148 0.00722 -0.00016 0.00085 111 3PZ -0.00547 -0.00461 -0.01771 0.00544 0.00143 112 4XX -0.00076 -0.00586 -0.00178 -0.00163 -0.00001 113 4YY -0.00258 0.00026 -0.00013 0.00133 0.00005 114 4ZZ 0.00336 0.00567 0.00314 -0.00042 -0.00011 115 4XY -0.00144 -0.00151 0.00105 0.00007 -0.00001 116 4XZ -0.00060 0.00016 0.00100 0.00128 0.00005 117 4YZ -0.00064 0.00078 -0.00167 0.00106 0.00009 118 14 H 1S 0.02092 0.01981 0.02578 -0.00544 -0.00086 119 2S 0.02508 0.04660 0.03337 -0.00233 -0.00103 120 15 H 1S -0.01502 -0.03447 -0.00227 -0.00079 0.00050 121 2S -0.01376 -0.02833 -0.00082 -0.00004 0.00001 122 16 C 1S 0.01311 0.00380 -0.00348 -0.00236 -0.00035 123 2S -0.02268 -0.00986 0.00517 0.00299 0.00054 124 2PX 0.06530 0.02459 -0.01161 -0.01823 -0.00036 125 2PY -0.01717 0.01253 -0.00780 0.01600 -0.00008 126 2PZ -0.04683 -0.01384 0.02513 0.00413 0.00076 127 3S -0.06191 -0.01100 0.02380 0.01168 0.00171 128 3PX 0.03593 0.00871 -0.01073 -0.01062 -0.00035 129 3PY -0.01389 0.01969 0.00107 0.01567 0.00007 130 3PZ -0.02412 -0.00260 0.01506 0.00320 0.00046 131 4XX -0.00046 0.00163 0.00205 0.00065 0.00006 132 4YY 0.00085 -0.00143 -0.00180 0.00018 0.00000 133 4ZZ 0.00166 -0.00045 -0.00059 -0.00151 -0.00007 134 4XY -0.00174 -0.00133 0.00012 0.00093 -0.00001 135 4XZ 0.00292 0.00088 -0.00124 -0.00014 -0.00001 136 4YZ -0.00025 -0.00013 -0.00139 0.00026 0.00005 137 17 H 1S 0.01612 -0.00419 -0.01296 -0.00567 -0.00017 138 2S 0.02477 0.00014 -0.01710 -0.00732 -0.00038 139 18 H 1S 0.02356 0.01370 0.00498 -0.00836 0.00027 140 2S 0.02297 0.02957 0.00938 0.00074 0.00023 141 19 O 1S -0.00149 0.00036 -0.00011 0.00205 0.00009 142 2S 0.00641 -0.00155 -0.00105 -0.00568 -0.00030 143 2PX 0.00854 -0.02170 -0.00218 -0.01803 0.00010 144 2PY 0.00835 0.00126 0.00103 -0.00503 -0.00007 145 2PZ -0.01134 -0.03543 0.00041 -0.01215 -0.00015 146 3S 0.00587 0.00152 0.00014 -0.00464 -0.00071 147 3PX 0.00558 -0.02051 -0.00227 -0.01529 0.00000 148 3PY 0.00722 0.00686 0.00143 -0.00110 -0.00011 149 3PZ -0.00619 -0.03490 -0.00288 -0.01450 -0.00016 150 4XX -0.00044 0.00213 0.00082 0.00124 0.00003 151 4YY 0.00061 0.00047 -0.00010 0.00001 0.00001 152 4ZZ -0.00002 -0.00210 -0.00084 -0.00107 -0.00001 153 4XY 0.00006 -0.00107 -0.00008 -0.00071 0.00001 154 4XZ -0.00034 -0.00041 0.00016 -0.00001 0.00000 155 4YZ -0.00041 -0.00051 0.00017 0.00003 -0.00001 156 20 O 1S 0.00144 -0.00170 0.00117 -0.00120 0.00003 157 2S -0.00728 0.00502 -0.00105 0.00429 0.00029 158 2PX 0.02297 0.00607 -0.00431 -0.01173 0.00189 159 2PY -0.00490 -0.01113 -0.00433 -0.00845 -0.00082 160 2PZ 0.05107 -0.00745 -0.01535 -0.03940 0.00109 161 3S -0.00297 0.01932 -0.00177 0.00850 0.00056 162 3PX 0.01868 -0.00006 -0.00418 -0.01153 0.00131 163 3PY -0.00434 -0.01577 -0.00375 -0.00897 -0.00067 164 3PZ 0.03328 -0.00944 -0.01008 -0.02902 0.00086 165 4XX 0.00091 -0.00020 -0.00041 -0.00044 -0.00003 166 4YY 0.00034 0.00150 0.00035 0.00067 0.00004 167 4ZZ -0.00145 -0.00106 0.00060 0.00020 -0.00004 168 4XY -0.00080 0.00012 0.00034 0.00044 -0.00009 169 4XZ 0.00037 -0.00182 -0.00029 -0.00077 -0.00007 170 4YZ -0.00217 -0.00051 0.00048 0.00129 -0.00002 171 21 C 1S 0.00094 -0.00300 -0.00022 -0.00183 -0.00009 172 2S 0.00127 0.01040 0.00173 0.00465 0.00005 173 2PX 0.00188 0.00523 0.00230 0.00312 0.00001 174 2PY 0.00091 -0.00693 -0.00236 -0.00256 -0.00017 175 2PZ -0.00741 0.00285 -0.00161 0.00213 0.00037 176 3S 0.00125 0.00937 0.00196 0.00541 0.00004 177 3PX 0.00035 -0.01783 -0.00139 -0.00728 0.00007 178 3PY 0.00330 -0.00998 -0.00365 -0.00533 -0.00030 179 3PZ 0.00190 -0.00053 -0.00216 -0.00404 0.00023 180 4XX 0.00161 -0.00123 -0.00034 -0.00156 0.00007 181 4YY -0.00058 0.00008 0.00009 0.00036 -0.00007 182 4ZZ -0.00114 0.00004 0.00003 0.00055 0.00000 183 4XY 0.00034 0.00088 -0.00002 0.00038 0.00005 184 4XZ 0.00144 -0.00114 -0.00035 -0.00147 0.00000 185 4YZ 0.00193 0.00131 -0.00034 -0.00071 0.00005 186 22 H 1S 0.00698 -0.00701 -0.00194 -0.00765 0.00009 187 2S 0.01047 -0.02741 -0.00600 -0.02105 0.00027 188 23 H 1S -0.00792 0.00601 0.00032 0.00599 0.00017 189 2S -0.01359 -0.00451 0.00105 0.00647 0.00001 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00055 0.00110 58 4XY 0.00010 -0.00021 0.00077 59 4XZ 0.00028 -0.00017 0.00002 0.00070 60 4YZ -0.00007 0.00015 -0.00032 -0.00039 0.00134 61 5 H 1S 0.00187 0.00087 0.00413 0.00003 -0.00776 62 2S -0.00152 0.00200 0.00450 -0.00047 -0.00806 63 6 H 1S -0.00398 0.00568 -0.00595 -0.00815 0.01198 64 2S -0.00348 0.00601 -0.00552 -0.00608 0.01152 65 7 C 1S -0.00010 0.00004 0.00000 -0.00007 -0.00005 66 2S 0.00011 -0.00016 -0.00028 0.00010 -0.00032 67 2PX -0.00035 0.00074 -0.00042 0.00113 0.00001 68 2PY 0.00051 -0.00118 0.00071 -0.00026 0.00007 69 2PZ -0.00016 0.00058 0.00046 0.00087 0.00003 70 3S 0.00130 -0.00033 -0.00078 0.00070 0.00103 71 3PX -0.00030 0.00036 -0.00031 0.00039 -0.00091 72 3PY 0.00056 -0.00039 -0.00069 0.00028 0.00071 73 3PZ 0.00012 0.00040 -0.00021 0.00058 0.00087 74 4XX 0.00004 0.00008 0.00016 -0.00003 0.00005 75 4YY 0.00000 0.00000 -0.00008 0.00003 -0.00004 76 4ZZ -0.00003 -0.00006 0.00002 -0.00005 0.00001 77 4XY -0.00008 0.00023 -0.00031 0.00019 -0.00002 78 4XZ 0.00006 -0.00007 0.00031 -0.00005 0.00011 79 4YZ -0.00008 0.00020 -0.00030 0.00021 -0.00004 80 8 H 1S -0.00033 0.00053 -0.00141 0.00031 -0.00024 81 2S -0.00052 0.00087 -0.00233 0.00077 0.00015 82 9 C 1S -0.00019 -0.00079 0.00064 -0.00042 0.00008 83 2S -0.00014 0.00054 -0.00110 0.00088 -0.00014 84 2PX -0.00203 0.00379 -0.00483 0.00371 -0.00084 85 2PY -0.00055 0.00138 -0.00092 0.00057 -0.00005 86 2PZ -0.00171 0.00331 -0.00453 0.00410 -0.00075 87 3S -0.00167 0.00223 -0.00139 0.00138 -0.00157 88 3PX -0.00135 0.00275 -0.00429 0.00246 0.00007 89 3PY 0.00028 0.00112 -0.00220 0.00125 0.00037 90 3PZ -0.00116 0.00202 -0.00254 0.00261 -0.00142 91 4XX 0.00002 0.00034 -0.00016 0.00009 0.00004 92 4YY 0.00008 -0.00010 0.00001 -0.00003 -0.00002 93 4ZZ -0.00005 -0.00020 0.00016 -0.00007 0.00003 94 4XY 0.00003 -0.00001 -0.00002 0.00001 -0.00002 95 4XZ -0.00004 0.00024 -0.00009 0.00012 0.00001 96 4YZ -0.00001 -0.00005 -0.00005 0.00003 -0.00003 97 10 H 1S 0.00024 -0.00076 0.00114 -0.00097 0.00011 98 2S 0.00047 -0.00211 0.00285 -0.00166 -0.00013 99 11 H 1S 0.00812 -0.00390 0.00110 0.00251 -0.00540 100 2S 0.00887 -0.00647 0.00127 0.00294 -0.00316 101 12 H 1S -0.00128 -0.00063 -0.00001 0.00045 -0.00187 102 2S -0.00111 -0.00081 -0.00060 0.00118 -0.00241 103 13 C 1S 0.00084 -0.00123 -0.00009 0.00097 -0.00088 104 2S -0.00166 0.00202 0.00010 -0.00212 0.00188 105 2PX 0.00297 -0.00498 -0.00083 0.00441 -0.00293 106 2PY -0.00122 0.00142 0.00141 -0.00173 0.00217 107 2PZ -0.00318 0.00489 0.00066 -0.00494 0.00269 108 3S -0.00463 0.00426 -0.00151 -0.00276 0.00347 109 3PX 0.00173 -0.00267 0.00010 0.00257 -0.00249 110 3PY 0.00016 0.00012 0.00119 -0.00113 0.00223 111 3PZ -0.00177 0.00201 -0.00006 -0.00265 0.00177 112 4XX -0.00013 0.00034 -0.00024 0.00028 0.00002 113 4YY 0.00035 -0.00027 0.00006 0.00006 -0.00004 114 4ZZ -0.00012 -0.00016 0.00026 -0.00023 -0.00020 115 4XY -0.00008 -0.00007 -0.00006 0.00010 -0.00004 116 4XZ 0.00025 -0.00033 -0.00008 0.00020 0.00006 117 4YZ 0.00006 0.00005 0.00005 -0.00018 0.00002 118 14 H 1S 0.00025 -0.00164 0.00075 0.00061 -0.00052 119 2S 0.00042 -0.00286 0.00152 0.00015 -0.00176 120 15 H 1S 0.00001 -0.00025 -0.00095 0.00152 -0.00018 121 2S 0.00008 0.00050 -0.00209 0.00261 -0.00057 122 16 C 1S -0.00016 0.00006 -0.00019 0.00011 0.00014 123 2S 0.00029 -0.00012 0.00042 -0.00015 -0.00067 124 2PX 0.00029 -0.00036 0.00099 -0.00019 0.00117 125 2PY 0.00184 -0.00130 -0.00100 0.00036 0.00007 126 2PZ -0.00088 0.00025 0.00074 -0.00048 -0.00095 127 3S 0.00200 -0.00190 0.00316 -0.00127 -0.00103 128 3PX 0.00052 -0.00053 0.00054 -0.00016 0.00135 129 3PY 0.00223 -0.00173 -0.00070 0.00043 0.00022 130 3PZ -0.00037 -0.00022 0.00025 -0.00036 -0.00098 131 4XX 0.00001 -0.00005 0.00043 -0.00007 0.00011 132 4YY -0.00009 0.00003 -0.00006 0.00001 -0.00010 133 4ZZ 0.00003 0.00008 -0.00040 0.00004 0.00011 134 4XY 0.00007 -0.00016 -0.00004 0.00014 -0.00020 135 4XZ -0.00004 0.00002 0.00000 0.00002 -0.00009 136 4YZ -0.00002 0.00011 0.00006 -0.00013 0.00019 137 17 H 1S 0.00009 0.00061 -0.00118 0.00007 0.00062 138 2S -0.00011 0.00099 -0.00307 0.00015 0.00105 139 18 H 1S -0.00023 0.00005 0.00205 -0.00071 0.00073 140 2S -0.00044 0.00039 0.00214 -0.00074 0.00096 141 19 O 1S 0.00005 -0.00009 0.00039 0.00001 0.00016 142 2S -0.00012 0.00025 -0.00091 0.00006 -0.00020 143 2PX -0.00069 -0.00045 -0.00128 -0.00034 -0.00087 144 2PY -0.00036 0.00042 -0.00035 0.00013 -0.00017 145 2PZ -0.00069 -0.00152 -0.00076 -0.00058 -0.00064 146 3S -0.00058 0.00027 -0.00184 0.00001 -0.00139 147 3PX -0.00055 -0.00055 -0.00063 -0.00044 -0.00081 148 3PY -0.00039 0.00036 -0.00066 0.00009 -0.00040 149 3PZ -0.00043 -0.00104 -0.00052 -0.00047 -0.00035 150 4XX 0.00000 -0.00003 0.00005 0.00001 0.00004 151 4YY 0.00000 0.00003 -0.00008 0.00003 0.00002 152 4ZZ 0.00005 0.00005 0.00003 0.00001 0.00007 153 4XY -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 154 4XZ 0.00001 -0.00003 0.00012 0.00000 0.00004 155 4YZ -0.00004 -0.00001 -0.00008 0.00002 -0.00002 156 20 O 1S 0.00028 0.00067 -0.00020 0.00018 -0.00005 157 2S -0.00039 -0.00127 0.00052 -0.00032 -0.00006 158 2PX -0.00082 -0.00346 0.00193 -0.00084 0.00022 159 2PY -0.00040 -0.00045 -0.00018 -0.00034 -0.00009 160 2PZ -0.00148 -0.00451 0.00238 -0.00090 -0.00001 161 3S -0.00028 -0.00241 0.00047 -0.00121 0.00080 162 3PX -0.00044 -0.00271 0.00153 -0.00093 0.00048 163 3PY -0.00032 -0.00014 0.00013 -0.00014 -0.00010 164 3PZ -0.00085 -0.00364 0.00237 -0.00098 0.00000 165 4XX -0.00010 0.00012 -0.00017 0.00017 -0.00007 166 4YY 0.00003 0.00001 0.00003 0.00002 -0.00007 167 4ZZ 0.00006 0.00005 0.00013 -0.00009 0.00001 168 4XY 0.00003 0.00014 -0.00008 0.00003 -0.00004 169 4XZ -0.00002 0.00007 -0.00003 0.00004 0.00001 170 4YZ 0.00009 0.00013 -0.00005 -0.00001 0.00001 171 21 C 1S 0.00002 -0.00012 0.00007 -0.00017 0.00003 172 2S -0.00008 0.00036 -0.00038 0.00037 -0.00012 173 2PX 0.00020 0.00074 -0.00013 0.00031 0.00002 174 2PY 0.00003 0.00072 -0.00085 0.00048 -0.00029 175 2PZ 0.00024 -0.00003 -0.00004 -0.00002 -0.00005 176 3S -0.00007 0.00060 -0.00040 0.00059 -0.00008 177 3PX -0.00005 0.00013 0.00075 -0.00012 0.00037 178 3PY -0.00019 0.00076 -0.00114 0.00051 -0.00010 179 3PZ -0.00008 -0.00071 0.00007 -0.00021 -0.00012 180 4XX -0.00006 -0.00019 0.00006 -0.00005 -0.00002 181 4YY 0.00001 0.00006 -0.00001 0.00003 0.00001 182 4ZZ 0.00006 0.00007 0.00001 0.00000 0.00002 183 4XY 0.00001 -0.00007 0.00009 -0.00002 0.00002 184 4XZ -0.00009 -0.00016 0.00003 -0.00003 -0.00001 185 4YZ -0.00002 -0.00013 0.00014 -0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 0.00025 -0.00031 -0.00007 187 2S -0.00060 -0.00197 0.00113 -0.00088 0.00011 188 23 H 1S 0.00029 0.00050 -0.00017 0.00018 0.00001 189 2S 0.00042 0.00117 0.00023 0.00015 0.00039 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02493 0.21724 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 C 1S -0.00020 -0.00032 0.00002 -0.00006 2.05261 66 2S 0.00178 0.00115 -0.00081 -0.00124 -0.06335 67 2PX 0.00449 0.01194 0.00140 -0.00782 -0.01176 68 2PY -0.00132 -0.00115 -0.00105 -0.00046 -0.00634 69 2PZ 0.00415 0.00746 -0.00024 -0.00694 0.01404 70 3S -0.00487 -0.00908 0.00819 0.01021 -0.17197 71 3PX 0.01027 0.01681 -0.00087 -0.00998 -0.02120 72 3PY -0.00725 -0.01081 0.00425 0.00992 -0.00657 73 3PZ -0.00468 -0.00448 0.00481 0.00221 0.00675 74 4XX 0.00094 0.00039 0.00001 -0.00018 -0.01239 75 4YY -0.00008 -0.00004 0.00001 -0.00014 -0.01714 76 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.01510 77 4XY -0.00001 -0.00063 0.00040 0.00092 0.00069 78 4XZ 0.00034 0.00061 -0.00019 -0.00060 0.00382 79 4YZ 0.00014 -0.00044 0.00037 0.00057 -0.00389 80 8 H 1S -0.00203 -0.00329 0.00125 0.00342 -0.06712 81 2S -0.00887 -0.01223 0.00406 0.00957 -0.01673 82 9 C 1S 0.00002 -0.00007 -0.00021 -0.00032 0.01932 83 2S -0.00081 -0.00124 0.00178 0.00115 -0.04074 84 2PX 0.00140 -0.00782 0.00449 0.01194 -0.01093 85 2PY 0.00105 0.00046 0.00132 0.00115 0.08149 86 2PZ -0.00024 -0.00694 0.00415 0.00745 -0.00945 87 3S 0.00819 0.01022 -0.00487 -0.00908 0.00367 88 3PX -0.00087 -0.00998 0.01027 0.01681 -0.00176 89 3PY -0.00425 -0.00992 0.00725 0.01081 0.00214 90 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00504 91 4XX 0.00001 -0.00018 0.00094 0.00039 0.00306 92 4YY 0.00001 -0.00014 -0.00008 -0.00004 -0.00652 93 4ZZ -0.00010 0.00003 -0.00042 0.00006 0.00376 94 4XY -0.00040 -0.00092 0.00001 0.00063 0.00011 95 4XZ -0.00019 -0.00060 0.00034 0.00061 -0.00126 96 4YZ -0.00037 -0.00057 -0.00014 0.00044 -0.00094 97 10 H 1S 0.00126 0.00342 -0.00203 -0.00328 0.01685 98 2S 0.00406 0.00957 -0.00887 -0.01223 0.02111 99 11 H 1S -0.00954 -0.01804 -0.02322 -0.02695 -0.00158 100 2S -0.02017 -0.02680 -0.02780 -0.03281 -0.00291 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00351 102 2S -0.02780 -0.03281 -0.02017 -0.02680 0.00299 103 13 C 1S -0.00076 -0.00031 -0.00724 -0.00969 -0.00111 104 2S 0.00121 0.00002 0.01592 0.02215 0.00217 105 2PX -0.00236 0.00181 -0.02366 -0.04596 -0.00249 106 2PY -0.00106 -0.00123 0.01141 0.01667 -0.00146 107 2PZ 0.00145 -0.00429 0.02600 0.05317 0.00247 108 3S 0.00394 0.00086 0.04112 0.05161 0.00506 109 3PX -0.00101 0.00221 -0.02444 -0.03546 -0.00016 110 3PY -0.00013 0.00083 0.01410 0.01672 -0.00059 111 3PZ -0.00072 -0.00433 0.01728 0.03123 0.00228 112 4XX -0.00012 -0.00076 0.00073 0.00122 -0.00015 113 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00001 114 4ZZ 0.00081 0.00187 -0.00217 -0.00316 -0.00016 115 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00002 116 4XZ -0.00019 -0.00024 0.00042 -0.00063 -0.00023 117 4YZ -0.00072 -0.00174 0.00069 0.00166 0.00005 118 14 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.00089 119 2S 0.00687 0.01666 -0.02202 -0.03595 -0.00225 120 15 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00017 121 2S 0.00029 -0.00060 0.00013 -0.00455 -0.00101 122 16 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00252 123 2S 0.01592 0.02215 0.00121 0.00002 0.00388 124 2PX -0.02366 -0.04596 -0.00236 0.00181 -0.00833 125 2PY -0.01142 -0.01668 0.00106 0.00123 -0.00134 126 2PZ 0.02600 0.05317 0.00145 -0.00429 -0.00374 127 3S 0.04112 0.05161 0.00394 0.00086 0.01271 128 3PX -0.02444 -0.03546 -0.00101 0.00221 -0.00698 129 3PY -0.01411 -0.01672 0.00013 -0.00083 -0.00303 130 3PZ 0.01728 0.03123 -0.00072 -0.00433 -0.00322 131 4XX 0.00073 0.00122 -0.00012 -0.00076 -0.00136 132 4YY 0.00006 -0.00009 -0.00007 -0.00031 0.00003 133 4ZZ -0.00217 -0.00316 0.00081 0.00187 0.00050 134 4XY 0.00056 0.00134 -0.00086 -0.00188 0.00038 135 4XZ 0.00043 -0.00063 -0.00019 -0.00024 -0.00042 136 4YZ -0.00069 -0.00166 0.00072 0.00174 0.00008 137 17 H 1S -0.00920 -0.02129 0.00337 0.00973 0.00527 138 2S -0.02202 -0.03595 0.00687 0.01666 0.00154 139 18 H 1S 0.00019 -0.00468 -0.00040 0.00019 -0.00569 140 2S 0.00013 -0.00455 0.00029 -0.00060 -0.00773 141 19 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00575 142 2S -0.00406 -0.00094 0.00104 0.00232 -0.01014 143 2PX -0.00787 0.00138 -0.00036 0.00181 -0.05526 144 2PY 0.00129 -0.00569 -0.00029 0.00247 -0.02650 145 2PZ -0.01335 0.00826 -0.00078 -0.00436 0.03854 146 3S 0.00048 0.00858 -0.00178 -0.00258 0.00858 147 3PX -0.00364 0.00377 -0.00173 -0.00069 -0.02442 148 3PY 0.00134 -0.00261 -0.00055 0.00096 -0.02158 149 3PZ -0.01084 0.00332 -0.00012 -0.00156 0.01944 150 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00264 151 4YY -0.00052 -0.00103 0.00012 0.00029 -0.00114 152 4ZZ 0.00005 -0.00066 0.00016 0.00056 -0.00133 153 4XY -0.00015 0.00023 -0.00010 -0.00003 -0.00424 154 4XZ 0.00039 0.00027 -0.00005 -0.00015 0.00528 155 4YZ -0.00060 0.00033 0.00007 -0.00010 0.00346 156 20 O 1S -0.00024 -0.00051 0.00130 -0.00056 -0.00167 157 2S 0.00104 0.00232 -0.00406 -0.00094 0.00707 158 2PX -0.00036 0.00181 -0.00787 0.00138 0.00948 159 2PY 0.00029 -0.00247 -0.00129 0.00569 -0.02371 160 2PZ -0.00078 -0.00436 -0.01335 0.00827 0.00043 161 3S -0.00178 -0.00258 0.00047 0.00859 -0.00448 162 3PX -0.00173 -0.00070 -0.00364 0.00378 0.00713 163 3PY 0.00055 -0.00096 -0.00134 0.00262 -0.01440 164 3PZ -0.00012 -0.00156 -0.01084 0.00333 0.00259 165 4XX 0.00000 -0.00020 -0.00012 0.00019 0.00035 166 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00145 167 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00100 168 4XY 0.00010 0.00003 0.00015 -0.00023 0.00095 169 4XZ -0.00005 -0.00015 0.00039 0.00027 0.00014 170 4YZ -0.00007 0.00010 0.00060 -0.00033 -0.00075 171 21 C 1S -0.00011 0.00008 -0.00011 0.00008 -0.00314 172 2S -0.00046 -0.00106 -0.00046 -0.00106 0.00673 173 2PX 0.00046 -0.00132 0.00046 -0.00132 0.01268 174 2PY -0.00124 -0.00019 0.00124 0.00019 -0.00315 175 2PZ -0.00164 0.00139 -0.00164 0.00139 -0.00738 176 3S 0.00059 -0.00064 0.00059 -0.00065 0.01015 177 3PX 0.00267 0.00264 0.00267 0.00264 0.01056 178 3PY -0.00270 -0.00379 0.00270 0.00379 -0.00295 179 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00561 180 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00080 181 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00216 182 4ZZ 0.00009 -0.00007 0.00009 -0.00007 -0.00173 183 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00068 184 4XZ -0.00029 0.00016 -0.00029 0.00016 0.00080 185 4YZ 0.00048 -0.00036 -0.00048 0.00036 -0.00033 186 22 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00128 187 2S -0.00258 0.00181 -0.00258 0.00182 0.00095 188 23 H 1S 0.00013 0.00040 0.00013 0.00040 -0.00640 189 2S 0.00523 0.00336 0.00523 0.00336 -0.00610 66 67 68 69 70 66 2S 0.33257 67 2PX 0.01998 0.35371 68 2PY 0.01501 -0.03631 0.42805 69 2PZ -0.02170 0.01905 0.02886 0.37250 70 3S 0.27273 0.08758 -0.01080 -0.02660 0.29971 71 3PX 0.04292 0.18177 -0.03495 0.08695 0.06707 72 3PY 0.00325 -0.04957 0.11867 -0.01997 0.00400 73 3PZ -0.02186 0.07208 -0.00936 0.15202 0.00050 74 4XX -0.01159 -0.01053 -0.00768 0.01099 -0.00903 75 4YY -0.00125 0.00616 0.01253 -0.00529 -0.00021 76 4ZZ -0.00556 0.00141 -0.01278 -0.00455 -0.00500 77 4XY -0.00120 -0.00172 -0.00375 0.01206 -0.00208 78 4XZ -0.00899 0.00965 0.01029 -0.00675 -0.00357 79 4YZ 0.00798 0.01323 -0.00743 -0.00864 0.01236 80 8 H 1S 0.13219 0.07498 -0.16956 -0.18397 0.13428 81 2S 0.03913 0.03836 -0.14224 -0.16122 0.04264 82 9 C 1S -0.04074 -0.01094 -0.08149 -0.00946 0.00367 83 2S 0.07597 0.02249 0.16744 0.01925 0.02478 84 2PX 0.02249 0.16290 -0.01404 0.10689 0.04727 85 2PY -0.16745 0.01401 -0.32253 0.03099 -0.13774 86 2PZ 0.01922 0.10689 -0.03105 0.12973 0.06411 87 3S 0.02478 0.04730 0.13772 0.06415 -0.03678 88 3PX 0.00269 0.10791 -0.01352 0.06753 0.02454 89 3PY -0.01919 0.01646 -0.09538 0.01933 0.00689 90 3PZ 0.01675 0.06605 -0.03742 0.08653 0.03435 91 4XX -0.00698 0.00153 -0.01249 0.00060 -0.00353 92 4YY 0.01196 -0.00050 0.00768 0.00132 0.01095 93 4ZZ -0.00871 -0.00354 -0.01074 -0.00492 -0.00908 94 4XY -0.00072 -0.01305 0.00508 -0.00442 -0.00647 95 4XZ 0.00299 -0.00134 0.00510 -0.00098 0.00359 96 4YZ 0.00176 -0.00411 -0.00039 -0.01358 0.00473 97 10 H 1S -0.03778 -0.01256 -0.04264 -0.00218 -0.07011 98 2S -0.04292 -0.02474 -0.07153 0.00606 -0.06765 99 11 H 1S 0.00237 -0.00430 0.00874 -0.00434 0.01883 100 2S 0.00462 0.00196 0.01591 0.00488 0.02529 101 12 H 1S -0.00613 -0.01582 0.01298 -0.00548 -0.02333 102 2S -0.00426 -0.02176 0.01746 -0.01240 -0.02506 103 13 C 1S 0.00181 0.00869 -0.00054 0.00636 0.00590 104 2S -0.00414 -0.01777 0.00136 -0.01399 -0.00783 105 2PX 0.00432 0.02088 0.00079 0.01474 0.01472 106 2PY 0.00201 0.00592 0.00077 0.00442 0.00700 107 2PZ -0.00326 -0.01050 -0.00034 -0.01052 -0.01729 108 3S -0.00646 -0.06640 0.01066 -0.04808 -0.02351 109 3PX -0.00019 0.00533 0.00062 -0.00110 0.00234 110 3PY -0.00053 -0.00025 0.00522 -0.00525 0.00615 111 3PZ -0.00320 -0.01257 -0.00323 -0.01130 -0.01200 112 4XX 0.00025 0.00239 -0.00105 0.00074 0.00063 113 4YY -0.00008 -0.00133 0.00075 -0.00048 -0.00002 114 4ZZ 0.00035 -0.00044 0.00031 -0.00004 -0.00020 115 4XY -0.00012 0.00015 0.00039 0.00053 -0.00068 116 4XZ 0.00039 0.00156 0.00014 0.00103 0.00133 117 4YZ -0.00009 -0.00041 0.00071 -0.00021 -0.00091 118 14 H 1S 0.00093 -0.00030 -0.00055 0.00171 0.00694 119 2S 0.00354 0.01051 -0.00519 0.00986 0.00815 120 15 H 1S -0.00010 0.00824 -0.00090 0.00462 0.00309 121 2S 0.00165 0.02949 -0.00628 0.02402 0.00910 122 16 C 1S 0.00480 0.00742 -0.00329 0.00118 0.00751 123 2S -0.00790 -0.02077 0.00691 -0.00214 -0.01862 124 2PX 0.01838 0.02874 -0.01257 0.00752 0.03650 125 2PY 0.00289 0.00193 -0.00483 -0.00437 0.00836 126 2PZ 0.00643 0.00451 -0.00858 -0.00897 0.02678 127 3S -0.02730 -0.02700 0.02355 -0.01479 -0.03283 128 3PX 0.01247 0.00066 -0.00632 0.00749 0.01724 129 3PY 0.00508 0.01966 -0.00941 0.00328 0.01615 130 3PZ 0.00394 0.00522 -0.00968 -0.01191 0.01052 131 4XX 0.00219 0.00744 -0.00215 0.00482 0.00463 132 4YY -0.00022 -0.00284 0.00071 -0.00169 -0.00125 133 4ZZ -0.00107 -0.00457 0.00135 -0.00251 -0.00270 134 4XY -0.00071 -0.00066 0.00040 -0.00003 -0.00136 135 4XZ 0.00107 0.00081 -0.00036 -0.00008 0.00062 136 4YZ -0.00035 0.00036 -0.00022 0.00084 -0.00098 137 17 H 1S -0.00989 -0.02034 0.00878 -0.00529 -0.03048 138 2S -0.00350 -0.01467 0.00001 -0.01675 -0.02129 139 18 H 1S 0.01142 0.02669 -0.00982 0.01420 0.02483 140 2S 0.01691 0.06151 -0.01884 0.03321 0.03964 141 19 O 1S -0.00817 0.02660 0.00953 -0.02436 0.03492 142 2S 0.01260 -0.06256 -0.03256 0.05495 -0.08913 143 2PX 0.11975 -0.16220 -0.10595 0.18093 0.03540 144 2PY 0.05514 -0.08200 -0.03447 0.07954 0.06759 145 2PZ -0.07484 0.18836 0.07734 -0.08634 -0.08963 146 3S -0.01457 -0.03692 0.02899 0.05865 -0.13467 147 3PX 0.05739 -0.09466 -0.05563 0.08461 0.00258 148 3PY 0.04412 -0.05065 -0.03050 0.06484 0.05256 149 3PZ -0.03656 0.09280 0.04358 -0.06402 -0.05650 150 4XX 0.00397 0.00732 -0.00643 0.00497 0.00520 151 4YY 0.00121 -0.00361 -0.00068 0.00434 0.00233 152 4ZZ 0.00154 -0.00647 -0.00547 -0.00851 0.00370 153 4XY 0.00849 -0.00830 0.00376 0.00942 0.00425 154 4XZ -0.00877 0.00426 0.00366 -0.00103 -0.00578 155 4YZ -0.00613 0.01220 -0.00314 -0.00307 -0.00522 156 20 O 1S 0.00506 -0.00606 0.00187 0.00720 -0.02204 157 2S -0.01595 0.01455 -0.01745 -0.01528 0.04462 158 2PX -0.02371 -0.05405 -0.04110 -0.03138 -0.03900 159 2PY 0.05641 -0.02194 0.05731 0.01760 0.12849 160 2PZ -0.00376 -0.05069 0.04293 -0.05474 -0.01853 161 3S -0.00280 0.04409 0.02610 -0.04175 0.08732 162 3PX -0.01771 -0.04782 -0.02586 -0.03641 -0.03135 163 3PY 0.03755 -0.02403 0.04144 0.00843 0.08186 164 3PZ -0.00728 -0.05535 0.03221 -0.04924 -0.02232 165 4XX -0.00011 0.00296 -0.00359 0.00422 0.00069 166 4YY -0.00240 0.00041 -0.00269 0.00110 -0.00732 167 4ZZ -0.00105 -0.00402 -0.00273 -0.00165 -0.00196 168 4XY -0.00216 0.00302 -0.00611 0.00029 0.00006 169 4XZ -0.00039 0.00122 -0.00119 -0.00038 -0.00026 170 4YZ 0.00153 -0.00079 0.00423 -0.00014 -0.00025 171 21 C 1S 0.00638 -0.01152 0.00990 0.00088 0.00659 172 2S -0.01754 0.03151 -0.03286 0.00092 -0.00918 173 2PX -0.03068 0.02353 -0.02100 -0.02323 -0.04601 174 2PY 0.00785 -0.03051 -0.02359 0.03727 -0.01697 175 2PZ 0.01915 -0.02701 0.00821 -0.00102 0.03497 176 3S -0.01295 0.04936 -0.04941 -0.00081 0.00518 177 3PX -0.01965 -0.00272 -0.01597 -0.03445 -0.02794 178 3PY 0.00740 -0.03168 -0.00310 0.02777 -0.00490 179 3PZ 0.00942 -0.01389 0.00428 -0.00634 0.00687 180 4XX 0.00210 -0.00733 -0.00190 0.00471 -0.00284 181 4YY -0.00472 0.00926 0.00494 -0.00647 -0.00306 182 4ZZ 0.00371 -0.00745 -0.00112 0.00216 0.00512 183 4XY -0.00166 0.00086 -0.00201 -0.00226 -0.00068 184 4XZ -0.00197 0.00588 -0.00055 -0.00268 -0.00163 185 4YZ 0.00055 -0.00624 0.00076 -0.00037 0.00114 186 22 H 1S 0.00251 -0.00526 -0.00494 0.00591 -0.00401 187 2S -0.00187 -0.03558 0.00678 -0.02528 -0.02481 188 23 H 1S 0.01540 -0.02377 -0.00702 0.01456 0.03113 189 2S 0.01493 -0.04143 0.00542 0.01429 0.02964 71 72 73 74 75 71 3PX 0.12474 72 3PY -0.03311 0.05431 73 3PZ 0.06146 -0.02263 0.08173 74 4XX -0.00247 -0.00219 0.00351 0.00257 75 4YY -0.00008 0.00157 -0.00049 -0.00066 0.00122 76 4ZZ 0.00044 -0.00161 -0.00234 -0.00051 -0.00036 77 4XY 0.00129 -0.00261 0.00470 0.00076 -0.00008 78 4XZ 0.00042 0.00122 0.00012 -0.00029 0.00086 79 4YZ 0.00582 -0.00152 -0.00033 -0.00050 0.00004 80 8 H 1S 0.02269 -0.03640 -0.06120 -0.00934 -0.00167 81 2S -0.00484 -0.02193 -0.05495 -0.00724 -0.00147 82 9 C 1S -0.00177 -0.00213 -0.00505 0.00306 -0.00652 83 2S 0.00269 0.01918 0.01675 -0.00698 0.01196 84 2PX 0.10791 -0.01647 0.06605 0.00153 -0.00050 85 2PY 0.01350 -0.09537 0.03740 0.01249 -0.00768 86 2PZ 0.06752 -0.01935 0.08653 0.00060 0.00131 87 3S 0.02456 -0.00690 0.03436 -0.00353 0.01095 88 3PX 0.06258 -0.01792 0.05315 0.00135 0.00199 89 3PY 0.01791 -0.01861 0.01741 0.00402 -0.00317 90 3PZ 0.05315 -0.01742 0.04910 0.00175 -0.00132 91 4XX 0.00135 -0.00402 0.00175 0.00068 -0.00030 92 4YY 0.00199 0.00317 -0.00132 -0.00030 -0.00012 93 4ZZ -0.00425 -0.00188 -0.00197 0.00019 -0.00030 94 4XY -0.00819 0.00235 -0.00436 0.00013 -0.00009 95 4XZ 0.00003 0.00294 -0.00229 -0.00006 -0.00025 96 4YZ -0.00509 0.00303 -0.00620 -0.00048 0.00008 97 10 H 1S -0.00642 -0.02494 -0.00022 0.00263 0.00051 98 2S -0.00799 -0.02647 -0.00150 0.00349 -0.00295 99 11 H 1S -0.00227 0.00882 -0.00334 -0.00027 0.00011 100 2S 0.00329 0.00984 0.00171 0.00020 0.00003 101 12 H 1S -0.01586 -0.00394 -0.00445 0.00013 0.00115 102 2S -0.01979 -0.00221 -0.00895 -0.00085 0.00170 103 13 C 1S 0.00658 -0.00087 0.00574 -0.00012 0.00005 104 2S -0.01730 0.00302 -0.00704 0.00019 0.00008 105 2PX 0.01932 0.00355 0.00955 -0.00068 0.00046 106 2PY 0.00217 0.00163 0.00872 -0.00028 -0.00026 107 2PZ -0.01183 0.00358 -0.00538 -0.00014 0.00027 108 3S -0.04975 0.01821 -0.03325 -0.00132 -0.00051 109 3PX 0.00345 0.00167 0.00066 -0.00064 0.00060 110 3PY -0.00336 0.00512 0.00081 -0.00024 -0.00012 111 3PZ -0.01093 0.00281 -0.00581 -0.00021 -0.00002 112 4XX 0.00100 0.00021 0.00097 -0.00006 0.00007 113 4YY -0.00067 0.00047 -0.00066 0.00003 -0.00001 114 4ZZ 0.00017 -0.00081 -0.00019 -0.00002 -0.00003 115 4XY 0.00054 0.00060 -0.00011 0.00007 -0.00001 116 4XZ 0.00122 -0.00003 0.00086 -0.00001 0.00003 117 4YZ -0.00033 0.00057 -0.00004 -0.00002 0.00003 118 14 H 1S 0.00101 -0.00437 0.00150 0.00022 -0.00037 119 2S 0.01119 -0.01101 0.00609 0.00037 -0.00044 120 15 H 1S 0.00533 0.00559 0.00481 -0.00021 0.00033 121 2S 0.02228 0.00152 0.01616 0.00068 0.00028 122 16 C 1S 0.00620 -0.00413 0.00045 -0.00102 0.00005 123 2S -0.00786 0.00703 -0.00999 0.00157 -0.00062 124 2PX 0.01115 -0.02235 0.01892 -0.00369 0.00094 125 2PY -0.00189 -0.00382 -0.00286 -0.00007 0.00025 126 2PZ 0.00121 -0.01032 -0.00721 -0.00053 -0.00026 127 3S -0.01694 0.01115 -0.01681 0.00053 0.00010 128 3PX -0.00040 -0.00820 0.00772 -0.00120 -0.00021 129 3PY 0.01069 -0.00503 0.00600 0.00009 0.00016 130 3PZ 0.00267 -0.00539 -0.00719 -0.00164 -0.00010 131 4XX 0.00474 -0.00286 0.00364 0.00008 -0.00005 132 4YY -0.00209 0.00033 -0.00131 -0.00006 0.00005 133 4ZZ -0.00276 0.00257 -0.00178 -0.00011 0.00000 134 4XY -0.00007 0.00068 -0.00051 0.00012 -0.00001 135 4XZ 0.00061 -0.00055 0.00031 -0.00013 0.00004 136 4YZ 0.00028 0.00030 0.00062 0.00010 -0.00003 137 17 H 1S -0.00988 0.01592 -0.00562 0.00064 -0.00016 138 2S -0.00873 0.01604 -0.00795 -0.00125 0.00008 139 18 H 1S 0.01504 -0.01742 0.01523 -0.00108 0.00009 140 2S 0.03713 -0.02693 0.03099 -0.00018 0.00024 141 19 O 1S -0.00475 0.01020 0.00952 -0.00322 0.00182 142 2S 0.01373 -0.02120 -0.02437 0.00839 -0.00409 143 2PX -0.03146 -0.01152 0.03240 -0.00944 -0.00918 144 2PY 0.02144 0.04807 0.00629 0.01046 -0.01653 145 2PZ 0.07251 0.03328 -0.03092 -0.02940 0.00565 146 3S 0.02485 -0.01206 -0.02985 0.00468 -0.00024 147 3PX -0.02166 0.00067 0.00691 -0.00783 -0.00558 148 3PY 0.01953 0.02862 0.00931 0.00632 -0.01096 149 3PZ 0.03125 0.02423 -0.02964 -0.02040 0.00316 150 4XX 0.00493 -0.00303 0.00340 -0.00032 -0.00004 151 4YY 0.00108 0.00265 0.00113 0.00061 -0.00085 152 4ZZ -0.00568 -0.00102 -0.00309 0.00039 0.00003 153 4XY -0.00179 0.00214 0.00152 -0.00057 -0.00024 154 4XZ 0.00025 0.00086 0.00111 0.00006 0.00022 155 4YZ 0.00470 -0.00169 0.00029 -0.00114 0.00030 156 20 O 1S 0.00010 -0.00839 -0.00190 0.00001 -0.00112 157 2S -0.00142 0.01356 0.00723 0.00037 0.00166 158 2PX -0.06129 -0.00425 -0.00347 -0.00316 0.00309 159 2PY 0.02258 0.07207 -0.02404 0.00010 -0.00537 160 2PZ -0.06051 0.04181 -0.03842 -0.00257 -0.00238 161 3S 0.00886 0.03795 -0.00346 -0.00164 0.00285 162 3PX -0.05161 0.00043 -0.01116 -0.00260 0.00146 163 3PY 0.00998 0.05021 -0.01957 0.00019 -0.00403 164 3PZ -0.05505 0.03132 -0.03403 -0.00153 -0.00135 165 4XX 0.00177 -0.00133 0.00260 -0.00003 0.00007 166 4YY -0.00045 -0.00374 0.00171 0.00023 0.00005 167 4ZZ -0.00144 -0.00125 -0.00161 0.00020 -0.00008 168 4XY 0.00314 -0.00169 0.00009 0.00042 -0.00039 169 4XZ 0.00114 0.00043 -0.00069 0.00002 -0.00029 170 4YZ -0.00006 -0.00031 0.00022 -0.00011 0.00036 171 21 C 1S -0.00869 0.00707 -0.00110 -0.00090 0.00096 172 2S 0.01919 -0.01699 0.00906 0.00265 -0.00239 173 2PX 0.02153 -0.00387 -0.00788 0.00613 -0.00375 174 2PY -0.02818 -0.02953 0.02186 -0.00294 0.00283 175 2PZ -0.02188 -0.00445 -0.00484 -0.00296 0.00195 176 3S 0.02303 -0.02300 0.01582 0.00059 -0.00173 177 3PX -0.00700 0.00175 -0.01562 0.00036 -0.00157 178 3PY -0.01051 0.00031 0.00461 0.00021 -0.00093 179 3PZ -0.01224 0.00257 -0.00742 -0.00345 0.00071 180 4XX -0.00316 0.00097 0.00061 -0.00048 -0.00031 181 4YY 0.00456 0.00140 -0.00241 0.00034 0.00018 182 4ZZ -0.00388 -0.00126 0.00065 0.00021 0.00013 183 4XY -0.00386 -0.00347 0.00208 -0.00027 0.00068 184 4XZ 0.00126 0.00086 -0.00070 -0.00104 0.00015 185 4YZ -0.00306 0.00150 -0.00113 0.00104 -0.00032 186 22 H 1S -0.00738 0.00321 0.00178 -0.00398 -0.00002 187 2S -0.03243 0.01792 -0.02142 -0.00782 0.00013 188 23 H 1S -0.01290 -0.01181 0.00640 0.00094 0.00056 189 2S -0.01985 -0.00734 0.00350 0.00366 0.00073 76 77 78 79 80 76 4ZZ 0.00177 77 4XY -0.00055 0.00157 78 4XZ -0.00049 -0.00038 0.00159 79 4YZ 0.00000 -0.00056 0.00008 0.00181 80 8 H 1S 0.00676 -0.00634 -0.00355 0.01345 0.21512 81 2S 0.00844 -0.00604 -0.00266 0.01024 0.15897 82 9 C 1S 0.00376 -0.00011 -0.00126 0.00093 0.01686 83 2S -0.00871 0.00072 0.00299 -0.00176 -0.03778 84 2PX -0.00354 0.01305 -0.00134 0.00411 -0.01256 85 2PY 0.01074 0.00508 -0.00510 -0.00039 0.04264 86 2PZ -0.00492 0.00442 -0.00098 0.01358 -0.00218 87 3S -0.00908 0.00648 0.00359 -0.00473 -0.07012 88 3PX -0.00425 0.00819 0.00003 0.00509 -0.00642 89 3PY 0.00188 0.00235 -0.00294 0.00302 0.02494 90 3PZ -0.00196 0.00436 -0.00229 0.00620 -0.00021 91 4XX 0.00019 -0.00013 -0.00006 0.00048 0.00263 92 4YY -0.00031 0.00009 -0.00025 -0.00008 0.00051 93 4ZZ 0.00079 0.00000 -0.00011 -0.00019 0.00228 94 4XY 0.00000 0.00003 -0.00031 -0.00058 -0.00243 95 4XZ -0.00011 0.00031 0.00001 -0.00019 -0.00114 96 4YZ 0.00019 -0.00058 0.00019 0.00061 0.00701 97 10 H 1S 0.00228 0.00243 -0.00114 -0.00701 -0.00991 98 2S 0.00487 0.00041 -0.00217 -0.00665 -0.00501 99 11 H 1S -0.00015 -0.00109 0.00041 -0.00054 -0.00200 100 2S -0.00073 -0.00139 0.00109 -0.00106 -0.00900 101 12 H 1S -0.00051 -0.00129 0.00029 -0.00132 -0.00755 102 2S -0.00047 -0.00010 -0.00036 -0.00092 -0.00513 103 13 C 1S -0.00043 0.00017 0.00013 0.00020 -0.00055 104 2S 0.00076 -0.00072 -0.00013 -0.00039 0.00176 105 2PX -0.00081 0.00117 0.00000 0.00086 -0.00018 106 2PY -0.00015 -0.00033 0.00030 0.00029 0.00125 107 2PZ 0.00080 0.00008 0.00001 -0.00017 0.00333 108 3S 0.00260 -0.00093 -0.00191 -0.00113 0.00836 109 3PX -0.00021 0.00002 0.00029 0.00053 0.00247 110 3PY 0.00006 -0.00104 0.00101 -0.00020 0.00017 111 3PZ 0.00076 0.00008 -0.00045 -0.00033 0.00378 112 4XX -0.00007 0.00035 -0.00009 0.00034 0.00117 113 4YY 0.00001 -0.00013 0.00005 -0.00013 -0.00054 114 4ZZ 0.00003 -0.00023 0.00006 -0.00018 -0.00040 115 4XY -0.00004 0.00004 0.00000 -0.00001 -0.00033 116 4XZ -0.00007 0.00002 0.00002 0.00001 -0.00018 117 4YZ 0.00001 -0.00005 0.00000 -0.00007 -0.00017 118 14 H 1S -0.00001 -0.00092 0.00020 -0.00054 -0.00222 119 2S -0.00021 -0.00096 0.00034 -0.00087 -0.00346 120 15 H 1S -0.00032 0.00128 -0.00034 0.00108 0.00274 121 2S -0.00144 0.00305 -0.00062 0.00220 0.00043 122 16 C 1S -0.00016 0.00019 0.00002 0.00076 0.00421 123 2S -0.00010 -0.00037 -0.00007 -0.00131 -0.00921 124 2PX 0.00063 0.00065 -0.00012 0.00182 0.01301 125 2PY 0.00044 -0.00021 0.00013 -0.00009 0.00258 126 2PZ 0.00031 -0.00053 0.00085 0.00048 0.00493 127 3S 0.00097 -0.00252 0.00241 -0.00406 -0.02192 128 3PX 0.00054 0.00016 -0.00067 0.00018 0.00374 129 3PY -0.00022 -0.00030 0.00049 0.00080 0.00556 130 3PZ 0.00151 -0.00096 -0.00008 0.00020 0.01038 131 4XX -0.00012 -0.00002 0.00026 0.00012 -0.00003 132 4YY 0.00008 -0.00005 -0.00009 -0.00007 0.00008 133 4ZZ 0.00012 0.00006 -0.00026 -0.00005 0.00030 134 4XY -0.00004 -0.00003 0.00001 -0.00007 -0.00049 135 4XZ 0.00001 0.00005 -0.00010 0.00011 0.00093 136 4YZ -0.00002 0.00003 0.00002 -0.00001 -0.00025 137 17 H 1S 0.00013 0.00028 -0.00112 -0.00061 -0.00266 138 2S 0.00120 0.00041 -0.00224 0.00075 0.01259 139 18 H 1S -0.00012 0.00011 0.00077 0.00087 0.00330 140 2S -0.00138 0.00081 0.00156 0.00221 0.00435 141 19 O 1S -0.00090 -0.00470 0.00505 0.00413 0.01282 142 2S 0.00235 0.01079 -0.01161 -0.00922 -0.02690 143 2PX 0.01398 0.00448 -0.02005 -0.01220 -0.01029 144 2PY 0.00638 -0.01261 -0.01476 0.00926 0.02050 145 2PZ 0.02477 -0.01651 0.00339 0.00084 0.05198 146 3S 0.00267 0.01469 -0.00972 -0.01448 -0.06288 147 3PX 0.01124 -0.00028 -0.01187 -0.00699 0.00199 148 3PY 0.00436 -0.00711 -0.01042 0.00564 0.01345 149 3PZ 0.01746 -0.01091 0.00064 -0.00083 0.04014 150 4XX 0.00019 0.00022 -0.00006 0.00013 0.00263 151 4YY 0.00032 -0.00094 -0.00074 0.00074 0.00078 152 4ZZ -0.00048 0.00014 0.00023 0.00017 0.00410 153 4XY 0.00030 0.00006 -0.00079 -0.00053 -0.00297 154 4XZ -0.00002 -0.00024 0.00065 0.00001 -0.00342 155 4YZ 0.00107 -0.00033 0.00029 0.00010 0.00327 156 20 O 1S -0.00027 0.00006 -0.00024 -0.00031 -0.00279 157 2S 0.00067 0.00010 0.00049 0.00054 0.00880 158 2PX 0.00288 -0.00582 0.00024 0.00542 0.02792 159 2PY 0.00049 0.00300 -0.00140 -0.00364 -0.02038 160 2PZ 0.00310 0.00420 -0.00091 -0.00347 -0.00864 161 3S -0.00035 0.00067 0.00291 0.00097 0.01003 162 3PX 0.00278 -0.00413 0.00006 0.00252 0.02086 163 3PY 0.00066 0.00134 -0.00124 -0.00270 -0.01409 164 3PZ 0.00229 0.00166 -0.00036 -0.00313 -0.00677 165 4XX -0.00004 0.00054 -0.00008 0.00008 -0.00019 166 4YY -0.00002 -0.00036 -0.00014 0.00034 0.00068 167 4ZZ 0.00005 -0.00011 0.00004 -0.00041 -0.00004 168 4XY 0.00016 0.00033 -0.00011 -0.00019 0.00091 169 4XZ 0.00022 0.00000 -0.00009 0.00008 0.00087 170 4YZ -0.00031 -0.00040 0.00015 0.00004 -0.00058 171 21 C 1S -0.00057 0.00137 -0.00004 -0.00181 -0.00639 172 2S 0.00111 -0.00301 -0.00068 0.00437 0.01742 173 2PX 0.00264 -0.00532 -0.00384 0.00547 0.02348 174 2PY -0.00156 0.00802 -0.00057 -0.00723 -0.02367 175 2PZ -0.00165 0.00251 0.00166 -0.00160 -0.00882 176 3S 0.00098 -0.00263 0.00112 0.00502 0.02692 177 3PX 0.00328 -0.00344 -0.00084 0.00130 0.01896 178 3PY 0.00015 0.00334 -0.00257 -0.00314 -0.01605 179 3PZ 0.00177 0.00021 -0.00038 -0.00124 0.00208 180 4XX 0.00078 -0.00045 -0.00076 -0.00012 0.00020 181 4YY -0.00013 0.00018 0.00039 0.00003 -0.00001 182 4ZZ -0.00067 0.00033 0.00018 -0.00020 -0.00167 183 4XY -0.00053 0.00051 0.00063 -0.00023 -0.00039 184 4XZ 0.00079 -0.00003 0.00020 -0.00020 0.00197 185 4YZ -0.00065 0.00033 -0.00006 0.00012 -0.00185 186 22 H 1S 0.00291 -0.00086 -0.00022 -0.00136 0.00315 187 2S 0.00705 -0.00259 -0.00116 -0.00382 0.00885 188 23 H 1S -0.00334 0.00174 0.00116 0.00005 -0.00859 189 2S -0.00572 0.00256 0.00167 -0.00088 -0.01971 81 82 83 84 85 81 2S 0.14252 82 9 C 1S 0.02111 2.05261 83 2S -0.04292 -0.06334 0.33256 84 2PX -0.02474 -0.01176 0.01998 0.35371 85 2PY 0.07154 0.00634 -0.01501 0.03630 0.42805 86 2PZ 0.00608 0.01404 -0.02170 0.01906 -0.02885 87 3S -0.06765 -0.17198 0.27274 0.08760 0.01081 88 3PX -0.00799 -0.02120 0.04292 0.18177 0.03494 89 3PY 0.02647 0.00657 -0.00325 0.04956 0.11867 90 3PZ -0.00149 0.00675 -0.02185 0.07208 0.00935 91 4XX 0.00349 -0.01239 -0.01159 -0.01053 0.00768 92 4YY -0.00296 -0.01714 -0.00125 0.00616 -0.01253 93 4ZZ 0.00487 -0.01510 -0.00556 0.00141 0.01278 94 4XY -0.00041 -0.00069 0.00120 0.00172 -0.00375 95 4XZ -0.00217 0.00382 -0.00899 0.00965 -0.01029 96 4YZ 0.00665 0.00389 -0.00798 -0.01323 -0.00743 97 10 H 1S -0.00501 -0.06712 0.13219 0.07497 0.16958 98 2S -0.00014 -0.01673 0.03913 0.03835 0.14225 99 11 H 1S -0.00474 0.00352 -0.00613 -0.01583 -0.01299 100 2S -0.01453 0.00300 -0.00426 -0.02177 -0.01747 101 12 H 1S -0.00284 -0.00157 0.00237 -0.00430 -0.00874 102 2S 0.00157 -0.00290 0.00461 0.00196 -0.01590 103 13 C 1S -0.00210 -0.00252 0.00480 0.00742 0.00329 104 2S 0.00548 0.00388 -0.00791 -0.02077 -0.00691 105 2PX -0.00032 -0.00833 0.01839 0.02875 0.01257 106 2PY 0.00297 0.00134 -0.00289 -0.00193 -0.00484 107 2PZ 0.01127 -0.00374 0.00643 0.00451 0.00858 108 3S 0.02173 0.01272 -0.02731 -0.02701 -0.02355 109 3PX 0.00375 -0.00698 0.01248 0.00066 0.00632 110 3PY 0.00075 0.00303 -0.00508 -0.01966 -0.00941 111 3PZ 0.00922 -0.00322 0.00394 0.00522 0.00968 112 4XX 0.00199 -0.00136 0.00219 0.00744 0.00215 113 4YY -0.00065 0.00003 -0.00022 -0.00284 -0.00071 114 4ZZ -0.00129 0.00050 -0.00107 -0.00457 -0.00135 115 4XY 0.00003 -0.00038 0.00071 0.00066 0.00040 116 4XZ -0.00048 -0.00042 0.00107 0.00081 0.00036 117 4YZ 0.00043 -0.00008 0.00035 -0.00036 -0.00022 118 14 H 1S -0.00824 0.00527 -0.00989 -0.02034 -0.00879 119 2S -0.01426 0.00154 -0.00350 -0.01467 -0.00001 120 15 H 1S 0.00830 -0.00569 0.01142 0.02669 0.00982 121 2S 0.00474 -0.00774 0.01692 0.06151 0.01884 122 16 C 1S 0.00015 -0.00111 0.00181 0.00869 0.00054 123 2S -0.00447 0.00217 -0.00414 -0.01776 -0.00136 124 2PX -0.00105 -0.00249 0.00432 0.02088 -0.00080 125 2PY -0.00321 0.00146 -0.00201 -0.00592 0.00077 126 2PZ -0.01333 0.00247 -0.00326 -0.01050 0.00034 127 3S -0.01601 0.00506 -0.00646 -0.06639 -0.01066 128 3PX -0.00226 -0.00016 -0.00019 0.00533 -0.00062 129 3PY -0.00098 0.00059 0.00054 0.00025 0.00521 130 3PZ 0.00217 0.00228 -0.00320 -0.01256 0.00323 131 4XX -0.00259 -0.00015 0.00025 0.00239 0.00105 132 4YY 0.00051 0.00001 -0.00008 -0.00133 -0.00075 133 4ZZ 0.00254 -0.00016 0.00035 -0.00044 -0.00031 134 4XY 0.00004 0.00002 0.00012 -0.00015 0.00039 135 4XZ 0.00077 -0.00023 0.00039 0.00156 -0.00014 136 4YZ 0.00041 -0.00005 0.00009 0.00041 0.00071 137 17 H 1S 0.01601 -0.00089 0.00093 -0.00030 0.00055 138 2S 0.03128 -0.00225 0.00354 0.01051 0.00519 139 18 H 1S -0.00996 -0.00017 -0.00010 0.00824 0.00090 140 2S -0.01571 -0.00101 0.00165 0.02949 0.00627 141 19 O 1S 0.01379 -0.00167 0.00506 -0.00606 -0.00188 142 2S -0.02820 0.00707 -0.01595 0.01455 0.01746 143 2PX -0.00389 0.00948 -0.02371 -0.05406 0.04110 144 2PY 0.02782 0.02371 -0.05641 0.02195 0.05732 145 2PZ 0.09370 0.00044 -0.00377 -0.05070 -0.04292 146 3S -0.05496 -0.00448 -0.00280 0.04409 -0.02609 147 3PX 0.01334 0.00713 -0.01771 -0.04782 0.02586 148 3PY 0.01586 0.01439 -0.03754 0.02404 0.04145 149 3PZ 0.06766 0.00260 -0.00728 -0.05535 -0.03220 150 4XX 0.00065 0.00035 -0.00011 0.00296 0.00359 151 4YY 0.00208 0.00145 -0.00240 0.00041 0.00269 152 4ZZ 0.00237 0.00100 -0.00105 -0.00402 0.00273 153 4XY -0.00282 -0.00095 0.00216 -0.00302 -0.00611 154 4XZ -0.00108 0.00014 -0.00039 0.00122 0.00119 155 4YZ 0.00477 0.00075 -0.00153 0.00079 0.00423 156 20 O 1S -0.00197 0.00575 -0.00817 0.02660 -0.00953 157 2S 0.00720 -0.01014 0.01260 -0.06256 0.03255 158 2PX 0.05716 -0.05526 0.11975 -0.16221 0.10593 159 2PY -0.04583 0.02649 -0.05513 0.08198 -0.03445 160 2PZ 0.00700 0.03854 -0.07485 0.18836 -0.07733 161 3S -0.00120 0.00859 -0.01458 -0.03692 -0.02900 162 3PX 0.04128 -0.02442 0.05739 -0.09468 0.05562 163 3PY -0.02974 0.02158 -0.04411 0.05064 -0.03048 164 3PZ 0.00661 0.01944 -0.03657 0.09280 -0.04358 165 4XX 0.00011 -0.00264 0.00397 0.00732 0.00643 166 4YY 0.00223 -0.00114 0.00121 -0.00361 0.00068 167 4ZZ -0.00076 -0.00133 0.00154 -0.00647 0.00547 168 4XY -0.00028 0.00424 -0.00849 0.00830 0.00376 169 4XZ 0.00097 0.00528 -0.00877 0.00427 -0.00366 170 4YZ -0.00074 -0.00346 0.00613 -0.01220 -0.00314 171 21 C 1S -0.00664 -0.00314 0.00638 -0.01152 -0.00990 172 2S 0.01862 0.00673 -0.01754 0.03151 0.03286 173 2PX 0.03204 0.01268 -0.03068 0.02354 0.02100 174 2PY -0.02340 0.00315 -0.00785 0.03052 -0.02358 175 2PZ -0.02333 -0.00738 0.01914 -0.02701 -0.00821 176 3S 0.02466 0.01015 -0.01295 0.04935 0.04940 177 3PX 0.02622 0.01056 -0.01965 -0.00272 0.01598 178 3PY -0.01284 0.00295 -0.00741 0.03168 -0.00309 179 3PZ 0.00067 -0.00561 0.00942 -0.01388 -0.00428 180 4XX 0.00292 -0.00080 0.00210 -0.00733 0.00190 181 4YY -0.00055 0.00216 -0.00472 0.00926 -0.00494 182 4ZZ -0.00352 -0.00173 0.00371 -0.00745 0.00112 183 4XY -0.00063 -0.00068 0.00166 -0.00086 -0.00201 184 4XZ 0.00320 0.00080 -0.00197 0.00588 0.00055 185 4YZ -0.00225 0.00033 -0.00056 0.00624 0.00076 186 22 H 1S 0.01186 -0.00128 0.00251 -0.00527 0.00494 187 2S 0.02651 0.00095 -0.00187 -0.03558 -0.00678 188 23 H 1S -0.02133 -0.00640 0.01540 -0.02377 0.00702 189 2S -0.03375 -0.00610 0.01493 -0.04142 -0.00542 86 87 88 89 90 86 2PZ 0.37249 87 3S -0.02658 0.29974 88 3PX 0.08694 0.06708 0.12473 89 3PY 0.01996 -0.00400 0.03310 0.05430 90 3PZ 0.15202 0.00052 0.06146 0.02262 0.08173 91 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00351 92 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 93 4ZZ -0.00455 -0.00500 0.00044 0.00161 -0.00234 94 4XY -0.01206 0.00208 -0.00129 -0.00261 -0.00470 95 4XZ -0.00675 -0.00357 0.00042 -0.00122 0.00012 96 4YZ 0.00864 -0.01236 -0.00582 -0.00152 0.00033 97 10 H 1S -0.18396 0.13427 0.02269 0.03640 -0.06120 98 2S -0.16121 0.04263 -0.00485 0.02193 -0.05495 99 11 H 1S -0.00548 -0.02334 -0.01587 0.00394 -0.00445 100 2S -0.01240 -0.02507 -0.01980 0.00221 -0.00895 101 12 H 1S -0.00434 0.01882 -0.00227 -0.00882 -0.00334 102 2S 0.00488 0.02528 0.00329 -0.00983 0.00171 103 13 C 1S 0.00118 0.00752 0.00620 0.00413 0.00045 104 2S -0.00214 -0.01862 -0.00786 -0.00703 -0.00999 105 2PX 0.00752 0.03652 0.01115 0.02235 0.01893 106 2PY 0.00437 -0.00836 0.00189 -0.00382 0.00287 107 2PZ -0.00897 0.02679 0.00121 0.01032 -0.00721 108 3S -0.01480 -0.03285 -0.01695 -0.01115 -0.01682 109 3PX 0.00749 0.01725 -0.00040 0.00820 0.00773 110 3PY -0.00327 -0.01615 -0.01069 -0.00503 -0.00600 111 3PZ -0.01192 0.01052 0.00266 0.00539 -0.00719 112 4XX 0.00482 0.00463 0.00474 0.00286 0.00364 113 4YY -0.00169 -0.00125 -0.00209 -0.00033 -0.00131 114 4ZZ -0.00251 -0.00270 -0.00276 -0.00257 -0.00178 115 4XY 0.00003 0.00136 0.00007 0.00068 0.00051 116 4XZ -0.00008 0.00062 0.00061 0.00055 0.00031 117 4YZ -0.00084 0.00098 -0.00028 0.00030 -0.00062 118 14 H 1S -0.00529 -0.03049 -0.00988 -0.01592 -0.00562 119 2S -0.01675 -0.02130 -0.00873 -0.01604 -0.00795 120 15 H 1S 0.01420 0.02484 0.01504 0.01742 0.01523 121 2S 0.03321 0.03966 0.03712 0.02692 0.03099 122 16 C 1S 0.00636 0.00590 0.00658 0.00087 0.00573 123 2S -0.01399 -0.00783 -0.01730 -0.00302 -0.00704 124 2PX 0.01474 0.01472 0.01932 -0.00355 0.00955 125 2PY -0.00442 -0.00700 -0.00217 0.00163 -0.00872 126 2PZ -0.01052 -0.01729 -0.01183 -0.00358 -0.00538 127 3S -0.04807 -0.02351 -0.04974 -0.01820 -0.03324 128 3PX -0.00111 0.00234 0.00344 -0.00168 0.00066 129 3PY 0.00526 -0.00615 0.00337 0.00512 -0.00081 130 3PZ -0.01129 -0.01200 -0.01093 -0.00281 -0.00581 131 4XX 0.00074 0.00063 0.00100 -0.00021 0.00097 132 4YY -0.00048 -0.00002 -0.00067 -0.00047 -0.00066 133 4ZZ -0.00004 -0.00020 0.00017 0.00081 -0.00019 134 4XY -0.00053 0.00068 -0.00054 0.00060 0.00011 135 4XZ 0.00103 0.00133 0.00122 0.00003 0.00086 136 4YZ 0.00021 0.00091 0.00033 0.00057 0.00004 137 17 H 1S 0.00171 0.00694 0.00101 0.00437 0.00150 138 2S 0.00986 0.00816 0.01119 0.01101 0.00609 139 18 H 1S 0.00462 0.00309 0.00533 -0.00560 0.00481 140 2S 0.02402 0.00911 0.02228 -0.00153 0.01616 141 19 O 1S 0.00720 -0.02204 0.00010 0.00839 -0.00190 142 2S -0.01528 0.04462 -0.00143 -0.01356 0.00722 143 2PX -0.03138 -0.03900 -0.06130 0.00425 -0.00347 144 2PY -0.01759 -0.12849 -0.02257 0.07207 0.02406 145 2PZ -0.05475 -0.01855 -0.06052 -0.04181 -0.03842 146 3S -0.04176 0.08732 0.00886 -0.03795 -0.00347 147 3PX -0.03641 -0.03135 -0.05162 -0.00043 -0.01115 148 3PY -0.00842 -0.08186 -0.00997 0.05021 0.01959 149 3PZ -0.04924 -0.02234 -0.05506 -0.03131 -0.03403 150 4XX 0.00422 0.00069 0.00177 0.00133 0.00260 151 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 152 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 153 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 154 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 155 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 156 20 O 1S -0.02436 0.03492 -0.00475 -0.01020 0.00952 157 2S 0.05495 -0.08913 0.01373 0.02120 -0.02437 158 2PX 0.18093 0.03540 -0.03146 0.01151 0.03241 159 2PY -0.07953 -0.06758 -0.02144 0.04808 -0.00628 160 2PZ -0.08636 -0.08964 0.07251 -0.03328 -0.03092 161 3S 0.05864 -0.13468 0.02485 0.01206 -0.02986 162 3PX 0.08461 0.00258 -0.02166 -0.00067 0.00691 163 3PY -0.06483 -0.05256 -0.01953 0.02863 -0.00930 164 3PZ -0.06404 -0.05651 0.03126 -0.02423 -0.02963 165 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 166 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 167 4ZZ -0.00850 0.00370 -0.00568 0.00102 -0.00309 168 4XY -0.00941 -0.00425 0.00179 0.00214 -0.00152 169 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 170 4YZ 0.00307 0.00522 -0.00470 -0.00169 -0.00029 171 21 C 1S 0.00088 0.00659 -0.00869 -0.00707 -0.00110 172 2S 0.00093 -0.00918 0.01919 0.01699 0.00906 173 2PX -0.02323 -0.04600 0.02153 0.00387 -0.00787 174 2PY -0.03727 0.01696 0.02818 -0.02953 -0.02186 175 2PZ -0.00103 0.03497 -0.02187 0.00445 -0.00484 176 3S -0.00080 0.00519 0.02303 0.02300 0.01582 177 3PX -0.03444 -0.02794 -0.00700 -0.00175 -0.01562 178 3PY -0.02777 0.00490 0.01051 0.00031 -0.00461 179 3PZ -0.00635 0.00687 -0.01224 -0.00257 -0.00742 180 4XX 0.00471 -0.00284 -0.00316 -0.00097 0.00061 181 4YY -0.00647 -0.00306 0.00456 -0.00140 -0.00241 182 4ZZ 0.00216 0.00512 -0.00388 0.00126 0.00065 183 4XY 0.00227 0.00068 0.00386 -0.00347 -0.00208 184 4XZ -0.00268 -0.00163 0.00126 -0.00087 -0.00070 185 4YZ 0.00037 -0.00114 0.00306 0.00150 0.00113 186 22 H 1S 0.00591 -0.00401 -0.00738 -0.00321 0.00178 187 2S -0.02528 -0.02481 -0.03243 -0.01792 -0.02142 188 23 H 1S 0.01456 0.03113 -0.01289 0.01181 0.00640 189 2S 0.01429 0.02963 -0.01985 0.00734 0.00350 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00066 0.00122 93 4ZZ -0.00051 -0.00036 0.00177 94 4XY -0.00076 0.00008 0.00055 0.00157 95 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 96 4YZ 0.00050 -0.00004 0.00000 -0.00056 -0.00008 97 10 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 98 2S -0.00724 -0.00147 0.00844 0.00604 -0.00266 99 11 H 1S 0.00013 0.00115 -0.00051 0.00130 0.00029 100 2S -0.00085 0.00170 -0.00047 0.00010 -0.00036 101 12 H 1S -0.00027 0.00011 -0.00015 0.00109 0.00042 102 2S 0.00021 0.00003 -0.00073 0.00139 0.00109 103 13 C 1S -0.00102 0.00005 -0.00016 -0.00019 0.00002 104 2S 0.00157 -0.00062 -0.00010 0.00037 -0.00007 105 2PX -0.00369 0.00094 0.00063 -0.00065 -0.00012 106 2PY 0.00007 -0.00025 -0.00044 -0.00021 -0.00013 107 2PZ -0.00053 -0.00026 0.00031 0.00053 0.00085 108 3S 0.00053 0.00010 0.00097 0.00252 0.00241 109 3PX -0.00120 -0.00021 0.00054 -0.00016 -0.00067 110 3PY -0.00009 -0.00016 0.00021 -0.00030 -0.00049 111 3PZ -0.00164 -0.00010 0.00151 0.00096 -0.00008 112 4XX 0.00008 -0.00005 -0.00012 0.00002 0.00026 113 4YY -0.00006 0.00005 0.00008 0.00005 -0.00009 114 4ZZ -0.00011 0.00000 0.00012 -0.00006 -0.00026 115 4XY -0.00012 0.00001 0.00004 -0.00003 -0.00001 116 4XZ -0.00013 0.00004 0.00001 -0.00005 -0.00010 117 4YZ -0.00010 0.00003 0.00002 0.00003 -0.00002 118 14 H 1S 0.00064 -0.00016 0.00013 -0.00028 -0.00112 119 2S -0.00125 0.00008 0.00120 -0.00041 -0.00224 120 15 H 1S -0.00108 0.00009 -0.00012 -0.00011 0.00077 121 2S -0.00019 0.00024 -0.00138 -0.00081 0.00156 122 16 C 1S -0.00012 0.00005 -0.00043 -0.00017 0.00013 123 2S 0.00019 0.00008 0.00076 0.00072 -0.00013 124 2PX -0.00068 0.00046 -0.00081 -0.00117 0.00000 125 2PY 0.00028 0.00026 0.00015 -0.00033 -0.00030 126 2PZ -0.00014 0.00027 0.00080 -0.00008 0.00001 127 3S -0.00132 -0.00051 0.00260 0.00093 -0.00191 128 3PX -0.00064 0.00060 -0.00021 -0.00002 0.00029 129 3PY 0.00024 0.00012 -0.00006 -0.00104 -0.00101 130 3PZ -0.00021 -0.00002 0.00076 -0.00008 -0.00045 131 4XX -0.00006 0.00007 -0.00007 -0.00035 -0.00009 132 4YY 0.00003 -0.00001 0.00001 0.00013 0.00005 133 4ZZ -0.00002 -0.00004 0.00003 0.00023 0.00006 134 4XY -0.00007 0.00001 0.00004 0.00004 0.00000 135 4XZ -0.00001 0.00003 -0.00007 -0.00002 0.00002 136 4YZ 0.00002 -0.00003 -0.00001 -0.00005 0.00000 137 17 H 1S 0.00022 -0.00037 -0.00001 0.00092 0.00021 138 2S 0.00037 -0.00044 -0.00021 0.00096 0.00034 139 18 H 1S -0.00021 0.00033 -0.00032 -0.00128 -0.00034 140 2S 0.00068 0.00028 -0.00144 -0.00305 -0.00062 141 19 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 142 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 143 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 144 2PY -0.00010 0.00537 -0.00049 0.00300 0.00140 145 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00091 146 3S -0.00165 0.00285 -0.00035 -0.00067 0.00291 147 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 148 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 149 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00036 150 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 151 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 152 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 153 4XY -0.00042 0.00039 -0.00016 0.00033 0.00011 154 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 155 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 156 20 O 1S -0.00322 0.00182 -0.00090 0.00470 0.00505 157 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 158 2PX -0.00944 -0.00918 0.01398 -0.00448 -0.02005 159 2PY -0.01046 0.01653 -0.00638 -0.01261 0.01476 160 2PZ -0.02940 0.00565 0.02477 0.01651 0.00340 161 3S 0.00468 -0.00025 0.00267 -0.01469 -0.00972 162 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01187 163 3PY -0.00632 0.01096 -0.00436 -0.00711 0.01042 164 3PZ -0.02040 0.00316 0.01746 0.01091 0.00064 165 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 166 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 167 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 168 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 169 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 170 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 171 21 C 1S -0.00090 0.00096 -0.00057 -0.00137 -0.00004 172 2S 0.00265 -0.00239 0.00111 0.00301 -0.00068 173 2PX 0.00613 -0.00374 0.00264 0.00532 -0.00384 174 2PY 0.00294 -0.00283 0.00156 0.00802 0.00057 175 2PZ -0.00296 0.00195 -0.00165 -0.00251 0.00166 176 3S 0.00059 -0.00173 0.00098 0.00263 0.00112 177 3PX 0.00036 -0.00157 0.00328 0.00344 -0.00084 178 3PY -0.00021 0.00093 -0.00015 0.00334 0.00257 179 3PZ -0.00345 0.00071 0.00177 -0.00021 -0.00038 180 4XX -0.00048 -0.00031 0.00078 0.00045 -0.00076 181 4YY 0.00034 0.00017 -0.00013 -0.00018 0.00039 182 4ZZ 0.00021 0.00013 -0.00067 -0.00033 0.00018 183 4XY 0.00027 -0.00068 0.00053 0.00051 -0.00063 184 4XZ -0.00104 0.00015 0.00079 0.00003 0.00020 185 4YZ -0.00104 0.00032 0.00065 0.00033 0.00006 186 22 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 187 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 188 23 H 1S 0.00094 0.00056 -0.00334 -0.00174 0.00116 189 2S 0.00366 0.00073 -0.00572 -0.00256 0.00167 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S -0.01346 0.21512 98 2S -0.01024 0.15898 0.14253 99 11 H 1S 0.00132 -0.00756 -0.00284 0.21689 100 2S 0.00092 -0.00513 0.00157 0.17480 0.16312 101 12 H 1S 0.00054 -0.00200 -0.00474 0.00167 -0.00097 102 2S 0.00106 -0.00900 -0.01453 -0.00097 -0.00327 103 13 C 1S -0.00076 0.00421 0.00015 0.01192 0.01495 104 2S 0.00131 -0.00921 -0.00447 -0.02350 -0.02651 105 2PX -0.00182 0.01301 -0.00105 0.02591 0.05281 106 2PY -0.00009 -0.00258 0.00322 -0.03151 -0.05872 107 2PZ -0.00048 0.00493 -0.01332 -0.02255 -0.04427 108 3S 0.00406 -0.02192 -0.01601 -0.07034 -0.07135 109 3PX -0.00018 0.00374 -0.00226 0.02243 0.03188 110 3PY 0.00080 -0.00556 0.00098 -0.00897 -0.01736 111 3PZ -0.00020 0.01039 0.00217 -0.01991 -0.02752 112 4XX -0.00012 -0.00003 -0.00259 -0.00107 -0.00228 113 4YY 0.00007 0.00008 0.00051 0.00654 0.00714 114 4ZZ 0.00005 0.00030 0.00254 -0.00226 -0.00258 115 4XY -0.00007 0.00049 -0.00004 -0.00353 -0.00143 116 4XZ -0.00011 0.00093 0.00077 0.00070 0.00284 117 4YZ -0.00001 0.00025 -0.00041 0.00328 0.00149 118 14 H 1S 0.00061 -0.00266 0.01601 -0.01313 -0.00817 119 2S -0.00075 0.01259 0.03128 -0.01111 -0.00323 120 15 H 1S -0.00087 0.00330 -0.00996 -0.00866 -0.00364 121 2S -0.00221 0.00436 -0.01571 -0.00561 -0.00187 122 16 C 1S -0.00020 -0.00055 -0.00210 -0.00735 -0.00920 123 2S 0.00039 0.00176 0.00548 0.01455 0.01851 124 2PX -0.00086 -0.00018 -0.00031 -0.00327 -0.01493 125 2PY 0.00029 -0.00125 -0.00297 0.03619 0.05934 126 2PZ 0.00017 0.00333 0.01127 0.00280 0.01379 127 3S 0.00113 0.00835 0.02173 0.04866 0.05329 128 3PX -0.00053 0.00247 0.00375 0.00061 -0.00391 129 3PY -0.00020 -0.00017 -0.00075 0.03681 0.04916 130 3PZ 0.00033 0.00378 0.00922 0.00266 0.00733 131 4XX -0.00034 0.00117 0.00199 -0.00016 0.00001 132 4YY 0.00013 -0.00054 -0.00065 -0.00012 0.00026 133 4ZZ 0.00018 -0.00040 -0.00129 -0.00079 -0.00199 134 4XY -0.00001 0.00033 -0.00003 0.00162 0.00254 135 4XZ -0.00001 -0.00018 -0.00048 -0.00031 -0.00110 136 4YZ -0.00007 0.00017 -0.00043 -0.00123 -0.00178 137 17 H 1S 0.00054 -0.00222 -0.00825 -0.00710 -0.01833 138 2S 0.00087 -0.00346 -0.01427 -0.01348 -0.02634 139 18 H 1S -0.00108 0.00274 0.00830 -0.00553 -0.01301 140 2S -0.00220 0.00043 0.00475 -0.01238 -0.01781 141 19 O 1S 0.00031 -0.00279 -0.00197 0.00034 0.00124 142 2S -0.00054 0.00880 0.00720 -0.00088 -0.00302 143 2PX -0.00542 0.02792 0.05717 -0.00065 -0.00815 144 2PY -0.00364 0.02038 0.04583 -0.00349 -0.00103 145 2PZ 0.00347 -0.00863 0.00701 0.00569 -0.00002 146 3S -0.00097 0.01003 -0.00120 -0.00296 -0.00582 147 3PX -0.00252 0.02086 0.04128 -0.00011 -0.00565 148 3PY -0.00270 0.01409 0.02974 -0.00390 -0.00233 149 3PZ 0.00313 -0.00676 0.00662 0.00487 -0.00050 150 4XX -0.00008 -0.00019 0.00011 -0.00010 0.00025 151 4YY -0.00034 0.00068 0.00223 0.00003 -0.00002 152 4ZZ 0.00041 -0.00004 -0.00076 0.00005 -0.00007 153 4XY -0.00019 -0.00091 0.00028 0.00015 0.00003 154 4XZ -0.00008 0.00087 0.00097 -0.00001 0.00015 155 4YZ 0.00004 0.00058 0.00074 -0.00004 -0.00035 156 20 O 1S -0.00413 0.01282 0.01379 0.00125 -0.00309 157 2S 0.00922 -0.02690 -0.02820 -0.00261 0.00678 158 2PX 0.01220 -0.01029 -0.00388 -0.00526 -0.00002 159 2PY 0.00927 -0.02051 -0.02783 -0.00239 0.01305 160 2PZ -0.00084 0.05198 0.09371 -0.00185 0.00161 161 3S 0.01448 -0.06287 -0.05495 -0.00517 0.01142 162 3PX 0.00699 0.00199 0.01335 -0.00311 0.00016 163 3PY 0.00564 -0.01345 -0.01587 -0.00103 0.00825 164 3PZ 0.00083 0.04014 0.06767 0.00062 0.00427 165 4XX -0.00013 0.00263 0.00065 -0.00048 -0.00078 166 4YY -0.00074 0.00078 0.00208 0.00063 -0.00041 167 4ZZ -0.00017 0.00410 0.00237 0.00014 0.00015 168 4XY -0.00053 0.00297 0.00282 0.00034 0.00006 169 4XZ -0.00001 -0.00342 -0.00108 0.00032 -0.00008 170 4YZ 0.00010 -0.00327 -0.00477 0.00055 0.00024 171 21 C 1S 0.00181 -0.00639 -0.00664 0.00010 0.00086 172 2S -0.00437 0.01742 0.01862 -0.00066 -0.00313 173 2PX -0.00547 0.02347 0.03203 0.00114 -0.00343 174 2PY -0.00723 0.02367 0.02340 0.00164 -0.00631 175 2PZ 0.00160 -0.00881 -0.02333 0.00106 0.00331 176 3S -0.00502 0.02692 0.02466 -0.00023 -0.00303 177 3PX -0.00130 0.01896 0.02622 0.00044 -0.00209 178 3PY -0.00314 0.01605 0.01284 -0.00108 -0.00436 179 3PZ 0.00124 0.00208 0.00067 -0.00048 0.00068 180 4XX 0.00012 0.00020 0.00292 -0.00008 -0.00033 181 4YY -0.00003 -0.00001 -0.00055 0.00007 0.00029 182 4ZZ 0.00020 -0.00167 -0.00352 0.00010 0.00030 183 4XY -0.00023 0.00039 0.00063 0.00008 -0.00018 184 4XZ 0.00020 0.00197 0.00320 -0.00028 -0.00021 185 4YZ 0.00012 0.00185 0.00225 -0.00034 0.00030 186 22 H 1S 0.00136 0.00315 0.01187 -0.00109 -0.00100 187 2S 0.00381 0.00885 0.02652 -0.00069 -0.00061 188 23 H 1S -0.00005 -0.00859 -0.02133 0.00047 0.00154 189 2S 0.00088 -0.01971 -0.03375 0.00051 0.00165 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17480 0.16312 103 13 C 1S -0.00735 -0.00920 2.05093 104 2S 0.01455 0.01851 -0.05356 0.30675 105 2PX -0.00327 -0.01492 -0.00216 0.00247 0.39946 106 2PY -0.03619 -0.05935 -0.00197 0.00049 0.00273 107 2PZ 0.00279 0.01379 0.00106 -0.00015 0.00826 108 3S 0.04866 0.05329 -0.18822 0.28344 -0.02739 109 3PX 0.00062 -0.00390 0.00084 0.00408 0.18488 110 3PY -0.03681 -0.04916 0.00045 0.00297 0.00883 111 3PZ 0.00266 0.00733 0.00065 -0.00479 -0.00273 112 4XX -0.00016 0.00001 -0.01716 -0.00165 0.01424 113 4YY -0.00012 0.00025 -0.01550 -0.00526 -0.00118 114 4ZZ -0.00078 -0.00199 -0.01720 -0.00155 -0.00941 115 4XY -0.00162 -0.00254 -0.00095 0.00184 0.01373 116 4XZ -0.00031 -0.00110 -0.00087 0.00221 0.01148 117 4YZ 0.00123 0.00178 0.00108 -0.00202 0.00121 118 14 H 1S -0.00710 -0.01833 -0.05232 0.10153 -0.05699 119 2S -0.01348 -0.02633 -0.00563 0.02059 -0.05728 120 15 H 1S -0.00553 -0.01301 -0.05287 0.10266 0.24468 121 2S -0.01239 -0.01781 -0.00681 0.02188 0.21796 122 16 C 1S 0.01192 0.01495 0.01005 -0.01959 0.00332 123 2S -0.02350 -0.02651 -0.01959 0.03093 -0.00746 124 2PX 0.02590 0.05280 0.00333 -0.00748 0.00232 125 2PY 0.03151 0.05873 -0.06220 0.12851 -0.00258 126 2PZ -0.02255 -0.04427 -0.00195 0.00418 -0.00518 127 3S -0.07034 -0.07135 0.00743 0.01043 -0.00698 128 3PX 0.02243 0.03188 0.00123 -0.00547 -0.00955 129 3PY 0.00898 0.01737 -0.01339 0.04076 0.01500 130 3PZ -0.01991 -0.02752 -0.00141 0.00469 0.00256 131 4XX -0.00107 -0.00228 0.00213 -0.00499 -0.00014 132 4YY 0.00654 0.00714 -0.00691 0.01194 0.00050 133 4ZZ -0.00226 -0.00258 0.00191 -0.00471 0.00083 134 4XY 0.00353 0.00143 -0.00027 0.00034 0.01106 135 4XZ 0.00070 0.00284 0.00003 -0.00021 -0.00040 136 4YZ -0.00328 -0.00149 0.00016 -0.00014 0.00058 137 17 H 1S -0.01313 -0.00818 0.00750 -0.01927 0.00768 138 2S -0.01111 -0.00323 0.00827 -0.01896 0.02007 139 18 H 1S -0.00866 -0.00363 0.00849 -0.02092 -0.02233 140 2S -0.00561 -0.00187 0.01082 -0.02314 -0.03250 141 19 O 1S 0.00125 -0.00309 0.00015 0.00042 -0.00037 142 2S -0.00261 0.00678 -0.00021 -0.00070 0.00066 143 2PX -0.00526 -0.00002 -0.00393 0.00729 -0.00858 144 2PY 0.00239 -0.01304 -0.00083 -0.00074 -0.00008 145 2PZ -0.00185 0.00161 -0.00361 0.00760 -0.00808 146 3S -0.00516 0.01142 -0.00062 -0.00499 0.00698 147 3PX -0.00310 0.00016 -0.00366 0.00588 -0.00780 148 3PY 0.00103 -0.00824 -0.00033 -0.00159 0.00074 149 3PZ 0.00062 0.00427 -0.00369 0.00831 -0.00906 150 4XX -0.00048 -0.00078 0.00027 -0.00037 0.00026 151 4YY 0.00063 -0.00041 0.00008 0.00010 -0.00004 152 4ZZ 0.00014 0.00015 -0.00004 0.00041 -0.00041 153 4XY -0.00034 -0.00006 -0.00015 0.00024 -0.00029 154 4XZ 0.00031 -0.00008 0.00001 0.00003 0.00002 155 4YZ -0.00055 -0.00024 0.00000 0.00006 0.00011 156 20 O 1S 0.00034 0.00124 0.00044 -0.00157 0.00371 157 2S -0.00088 -0.00302 -0.00137 0.00300 -0.00679 158 2PX -0.00065 -0.00815 -0.00296 0.01008 -0.01532 159 2PY 0.00349 0.00103 -0.00165 -0.00188 -0.00018 160 2PZ 0.00569 -0.00002 0.00003 -0.00152 -0.00340 161 3S -0.00296 -0.00582 -0.00055 0.01055 -0.02855 162 3PX -0.00011 -0.00565 -0.00206 0.00959 -0.01531 163 3PY 0.00390 0.00233 -0.00172 -0.00105 0.00127 164 3PZ 0.00487 -0.00050 -0.00059 -0.00081 -0.00060 165 4XX -0.00010 0.00025 0.00012 -0.00090 0.00191 166 4YY 0.00003 -0.00002 -0.00010 -0.00042 0.00058 167 4ZZ 0.00005 -0.00007 -0.00034 -0.00011 0.00008 168 4XY -0.00015 -0.00003 0.00009 -0.00065 0.00087 169 4XZ -0.00001 0.00015 -0.00013 -0.00010 0.00037 170 4YZ 0.00004 0.00035 -0.00005 0.00045 -0.00045 171 21 C 1S 0.00010 0.00086 -0.00054 0.00085 -0.00145 172 2S -0.00067 -0.00313 0.00146 -0.00316 0.00494 173 2PX 0.00114 -0.00343 0.00150 -0.00258 0.00379 174 2PY -0.00163 0.00631 0.00098 -0.00132 0.00601 175 2PZ 0.00106 0.00331 -0.00051 0.00143 -0.00241 176 3S -0.00023 -0.00303 0.00214 -0.00369 0.00726 177 3PX 0.00044 -0.00209 -0.00085 0.00243 -0.00254 178 3PY 0.00108 0.00436 0.00014 -0.00061 0.00593 179 3PZ -0.00048 0.00068 -0.00081 0.00134 -0.00148 180 4XX -0.00008 -0.00033 -0.00030 0.00069 -0.00092 181 4YY 0.00007 0.00029 0.00022 -0.00059 0.00083 182 4ZZ 0.00010 0.00030 -0.00011 0.00020 -0.00015 183 4XY -0.00008 0.00018 0.00013 0.00007 -0.00021 184 4XZ -0.00028 -0.00021 -0.00006 0.00001 -0.00004 185 4YZ 0.00034 -0.00030 0.00009 -0.00026 -0.00002 186 22 H 1S -0.00109 -0.00100 -0.00114 0.00218 -0.00313 187 2S -0.00069 -0.00061 -0.00345 0.00717 -0.01062 188 23 H 1S 0.00047 0.00154 0.00011 0.00011 0.00003 189 2S 0.00051 0.00165 -0.00052 0.00168 -0.00245 106 107 108 109 110 106 2PY 0.38112 107 2PZ -0.00398 0.40015 108 3S -0.00449 0.02951 0.31662 109 3PX 0.00135 -0.00023 -0.01343 0.08894 110 3PY 0.17478 -0.00087 -0.00454 0.00399 0.08740 111 3PZ -0.00166 0.17903 0.01442 -0.00470 -0.00054 112 4XX 0.00838 0.01103 0.00061 0.00655 0.00340 113 4YY -0.01525 0.00028 -0.00513 -0.00060 -0.00599 114 4ZZ 0.01006 -0.01441 -0.00144 -0.00411 0.00421 115 4XY 0.00048 0.00100 0.00145 0.00648 0.00089 116 4XZ 0.00052 -0.00893 0.00055 0.00512 0.00077 117 4YZ -0.00053 0.01458 -0.00172 0.00046 -0.00034 118 14 H 1S 0.09045 -0.24609 0.07881 -0.02311 0.04112 119 2S 0.07746 -0.22660 -0.00345 -0.02449 0.03435 120 15 H 1S 0.08050 0.06953 0.08698 0.11387 0.04156 121 2S 0.06588 0.06412 0.00976 0.09997 0.03171 122 16 C 1S 0.06220 -0.00194 0.00743 0.00123 0.01339 123 2S -0.12851 0.00417 0.01043 -0.00546 -0.04076 124 2PX 0.00262 -0.00518 -0.00700 -0.00955 -0.01498 125 2PY -0.31517 -0.00036 0.12405 0.00031 -0.14739 126 2PZ 0.00033 0.00448 0.00173 0.00001 0.00993 127 3S -0.12405 0.00172 -0.02347 -0.00318 -0.02728 128 3PX -0.00029 0.00001 -0.00318 -0.00936 -0.00757 129 3PY -0.14739 -0.00994 0.02728 0.00758 -0.06679 130 3PZ 0.00427 -0.00656 0.00286 0.00269 0.00691 131 4XX 0.00739 -0.00084 -0.00733 -0.00053 0.00364 132 4YY -0.00832 -0.00006 0.01334 0.00060 -0.00464 133 4ZZ 0.00779 -0.00005 -0.00345 0.00042 0.00364 134 4XY -0.00012 0.00061 0.00013 0.00558 0.00026 135 4XZ -0.00087 0.00033 0.00019 -0.00054 -0.00122 136 4YZ -0.00013 0.01102 -0.00030 0.00002 0.00018 137 17 H 1S 0.02963 0.02138 -0.02029 0.00205 0.01691 138 2S 0.05420 0.03578 -0.01039 0.00787 0.02234 139 18 H 1S 0.02680 -0.00813 -0.03329 -0.01771 0.01206 140 2S 0.05106 -0.01879 -0.03856 -0.02212 0.01847 141 19 O 1S 0.00041 -0.00059 -0.00489 0.00123 0.00170 142 2S -0.00025 0.00108 0.01225 -0.00373 -0.00436 143 2PX -0.00459 0.00520 0.03591 -0.00295 -0.00522 144 2PY -0.00242 0.00214 0.01185 -0.00707 -0.00814 145 2PZ -0.00167 0.00525 0.03075 0.00084 0.00401 146 3S -0.00506 0.00339 0.01358 -0.00142 -0.00753 147 3PX -0.00547 0.00518 0.02874 -0.00212 -0.00357 148 3PY -0.00191 0.00125 0.00689 -0.00480 -0.00664 149 3PZ -0.00125 0.00448 0.03049 -0.00030 0.00307 150 4XX 0.00051 -0.00048 -0.00159 -0.00004 0.00025 151 4YY 0.00005 -0.00014 0.00021 -0.00025 -0.00046 152 4ZZ 0.00037 0.00005 0.00074 0.00005 0.00043 153 4XY -0.00001 0.00011 0.00152 -0.00009 -0.00002 154 4XZ 0.00013 0.00009 -0.00053 0.00008 0.00030 155 4YZ 0.00004 0.00009 0.00006 0.00024 0.00008 156 20 O 1S -0.00109 0.00111 -0.00155 0.00042 -0.00367 157 2S 0.00234 -0.00124 -0.00300 0.00191 0.00817 158 2PX 0.00093 -0.00048 0.01344 0.00447 0.01166 159 2PY 0.00206 0.00205 0.03549 -0.01304 0.00111 160 2PZ -0.00211 0.00841 0.03276 -0.00615 0.00409 161 3S 0.00687 -0.01185 0.01109 -0.01174 0.01352 162 3PX -0.00032 -0.00167 0.01576 -0.00004 0.00814 163 3PY 0.00053 0.00237 0.02545 -0.00761 0.00040 164 3PZ -0.00217 0.00828 0.02361 -0.00191 0.00476 165 4XX -0.00015 0.00081 -0.00072 0.00083 -0.00053 166 4YY -0.00020 0.00036 -0.00274 0.00091 -0.00032 167 4ZZ 0.00015 0.00070 -0.00033 0.00005 0.00009 168 4XY -0.00031 0.00007 -0.00088 -0.00015 -0.00069 169 4XZ -0.00003 0.00006 0.00093 -0.00011 -0.00013 170 4YZ 0.00006 -0.00042 -0.00078 0.00027 0.00010 171 21 C 1S 0.00079 0.00008 0.00408 -0.00122 0.00091 172 2S -0.00162 -0.00042 -0.01164 0.00217 -0.00357 173 2PX -0.00213 0.00053 -0.01698 0.00153 -0.00550 174 2PY -0.00249 0.00262 -0.00750 0.00584 -0.00294 175 2PZ 0.00040 -0.00197 0.00015 -0.00061 0.00067 176 3S -0.00447 -0.00090 -0.01289 0.00265 -0.00542 177 3PX -0.00088 0.00502 0.00460 -0.00042 0.00044 178 3PY -0.00186 0.00317 0.00563 0.00172 -0.00378 179 3PZ 0.00002 0.00105 0.00581 0.00013 0.00114 180 4XX -0.00011 0.00026 0.00219 0.00008 0.00032 181 4YY 0.00006 -0.00003 -0.00108 -0.00010 -0.00016 182 4ZZ 0.00007 -0.00029 -0.00025 0.00010 0.00011 183 4XY 0.00007 -0.00022 -0.00194 0.00061 0.00048 184 4XZ 0.00004 0.00048 0.00198 -0.00010 0.00035 185 4YZ 0.00008 0.00009 0.00025 -0.00042 0.00011 186 22 H 1S -0.00017 0.00208 0.01396 -0.00034 0.00267 187 2S 0.00033 0.00672 0.03205 -0.00214 0.00669 188 23 H 1S 0.00019 -0.00255 -0.00594 0.00051 -0.00054 189 2S 0.00261 -0.00161 -0.00471 -0.00073 0.00161 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00441 0.00161 113 4YY 0.00025 -0.00038 0.00123 114 4ZZ -0.00604 -0.00066 -0.00029 0.00156 115 4XY 0.00022 0.00053 -0.00020 -0.00031 0.00089 116 4XZ -0.00403 0.00012 -0.00003 -0.00001 0.00040 117 4YZ 0.00671 0.00036 0.00016 -0.00052 -0.00001 118 14 H 1S -0.11026 -0.00782 -0.00511 0.01314 -0.00170 119 2S -0.09887 -0.00873 -0.00337 0.01364 -0.00232 120 15 H 1S 0.02494 0.01312 -0.00578 -0.00705 0.00990 121 2S 0.02282 0.01314 -0.00444 -0.00742 0.00889 122 16 C 1S -0.00141 0.00213 -0.00691 0.00191 0.00028 123 2S 0.00469 -0.00499 0.01194 -0.00471 -0.00034 124 2PX 0.00256 -0.00014 0.00050 0.00084 -0.01106 125 2PY -0.00428 -0.00739 0.00832 -0.00779 -0.00012 126 2PZ -0.00656 -0.00084 -0.00005 -0.00005 -0.00061 127 3S 0.00286 -0.00733 0.01334 -0.00345 -0.00013 128 3PX 0.00269 -0.00053 0.00060 0.00042 -0.00558 129 3PY -0.00691 -0.00364 0.00464 -0.00364 0.00026 130 3PZ -0.00628 -0.00072 -0.00028 0.00062 0.00008 131 4XX -0.00072 0.00003 -0.00009 0.00031 -0.00041 132 4YY -0.00028 -0.00009 -0.00007 -0.00023 0.00008 133 4ZZ 0.00062 0.00031 -0.00023 0.00014 0.00029 134 4XY -0.00008 0.00041 -0.00008 -0.00029 0.00073 135 4XZ 0.00054 0.00002 0.00008 -0.00004 -0.00033 136 4YZ 0.00516 0.00030 0.00007 -0.00041 0.00011 137 17 H 1S 0.01669 0.00168 0.00191 -0.00097 0.00208 138 2S 0.02286 0.00396 -0.00144 -0.00103 0.00259 139 18 H 1S -0.00087 -0.00159 0.00270 0.00160 -0.00756 140 2S -0.00801 -0.00110 -0.00044 0.00324 -0.00705 141 19 O 1S -0.00039 -0.00012 0.00003 0.00011 -0.00017 142 2S 0.00091 0.00034 -0.00012 -0.00034 0.00034 143 2PX 0.00687 -0.00105 0.00047 0.00047 0.00025 144 2PY 0.00425 0.00003 -0.00019 -0.00049 0.00005 145 2PZ 0.00184 -0.00118 0.00025 0.00073 -0.00016 146 3S 0.00147 0.00070 -0.00016 -0.00058 0.00126 147 3PX 0.00617 -0.00108 0.00051 0.00048 0.00023 148 3PY 0.00280 0.00013 -0.00027 -0.00030 0.00013 149 3PZ 0.00230 -0.00099 0.00025 0.00052 -0.00030 150 4XX -0.00035 0.00000 -0.00003 0.00005 -0.00004 151 4YY 0.00005 0.00003 -0.00003 -0.00003 -0.00002 152 4ZZ 0.00006 0.00003 0.00000 -0.00004 -0.00003 153 4XY 0.00013 -0.00007 0.00004 0.00004 0.00002 154 4XZ 0.00008 -0.00001 0.00001 0.00001 -0.00001 155 4YZ -0.00010 0.00005 -0.00003 -0.00001 -0.00001 156 20 O 1S -0.00071 0.00051 -0.00008 -0.00048 0.00014 157 2S 0.00097 -0.00101 0.00029 0.00113 -0.00024 158 2PX 0.01572 -0.00387 0.00161 0.00363 -0.00018 159 2PY 0.00289 -0.00036 -0.00047 -0.00057 0.00002 160 2PZ 0.03342 -0.00241 0.00108 0.00235 0.00008 161 3S -0.00007 -0.00312 0.00022 0.00269 -0.00112 162 3PX 0.01213 -0.00320 0.00123 0.00273 -0.00027 163 3PY 0.00169 -0.00004 -0.00027 -0.00060 0.00008 164 3PZ 0.02472 -0.00227 0.00116 0.00196 0.00018 165 4XX 0.00058 0.00032 -0.00008 -0.00019 0.00006 166 4YY -0.00001 0.00003 0.00004 0.00003 0.00001 167 4ZZ -0.00031 -0.00004 0.00002 -0.00001 0.00001 168 4XY -0.00047 0.00017 -0.00006 -0.00016 0.00001 169 4XZ -0.00010 0.00010 -0.00002 -0.00010 0.00001 170 4YZ -0.00133 0.00000 0.00001 -0.00003 -0.00002 171 21 C 1S 0.00031 -0.00031 0.00000 0.00011 0.00001 172 2S -0.00058 0.00073 -0.00023 -0.00036 0.00000 173 2PX -0.00192 0.00097 -0.00021 -0.00065 0.00000 174 2PY 0.00001 0.00137 -0.00013 -0.00087 0.00032 175 2PZ -0.00484 -0.00043 0.00010 0.00016 -0.00004 176 3S -0.00071 0.00106 -0.00024 -0.00076 -0.00002 177 3PX 0.00326 0.00011 0.00020 -0.00032 -0.00003 178 3PY 0.00148 0.00128 -0.00032 -0.00110 0.00037 179 3PZ 0.00192 -0.00064 0.00019 0.00051 0.00001 180 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 181 4YY -0.00035 0.00015 -0.00006 -0.00011 0.00001 182 4ZZ -0.00077 -0.00003 0.00001 -0.00001 -0.00001 183 4XY 0.00010 -0.00004 0.00004 0.00009 -0.00002 184 4XZ 0.00125 -0.00006 0.00001 0.00008 0.00001 185 4YZ 0.00107 -0.00010 0.00003 0.00009 0.00000 186 22 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 187 2S 0.01308 -0.00196 0.00080 0.00139 -0.00004 188 23 H 1S -0.00587 0.00010 -0.00005 -0.00019 -0.00003 189 2S -0.00809 0.00038 -0.00008 -0.00058 -0.00004 116 117 118 119 120 116 4XZ 0.00065 117 4YZ -0.00032 0.00095 118 14 H 1S 0.00470 -0.01047 0.21677 119 2S 0.00364 -0.00946 0.17930 0.17241 120 15 H 1S 0.00626 0.00220 -0.02461 -0.05553 0.21519 121 2S 0.00503 0.00252 -0.05111 -0.06291 0.17214 122 16 C 1S 0.00003 -0.00016 0.00750 0.00827 0.00849 123 2S -0.00021 0.00014 -0.01927 -0.01896 -0.02092 124 2PX -0.00040 -0.00058 0.00768 0.02007 -0.02233 125 2PY 0.00087 -0.00013 -0.02963 -0.05420 -0.02680 126 2PZ 0.00033 -0.01102 0.02138 0.03577 -0.00813 127 3S 0.00019 0.00030 -0.02029 -0.01040 -0.03329 128 3PX -0.00055 -0.00002 0.00206 0.00787 -0.01771 129 3PY 0.00122 0.00018 -0.01691 -0.02234 -0.01206 130 3PZ 0.00054 -0.00516 0.01669 0.02286 -0.00087 131 4XX 0.00002 -0.00030 0.00168 0.00396 -0.00159 132 4YY 0.00008 -0.00007 0.00191 -0.00144 0.00270 133 4ZZ -0.00004 0.00041 -0.00098 -0.00103 0.00160 134 4XY 0.00033 0.00011 -0.00208 -0.00259 0.00756 135 4XZ -0.00005 0.00025 -0.00076 -0.00070 -0.00077 136 4YZ -0.00025 0.00079 -0.00760 -0.00746 0.00233 137 17 H 1S -0.00076 0.00760 -0.02802 -0.03301 0.01642 138 2S -0.00070 0.00746 -0.03300 -0.03951 0.03288 139 18 H 1S -0.00077 -0.00233 0.01642 0.03288 -0.03097 140 2S -0.00066 -0.00265 0.02854 0.04383 -0.03287 141 19 O 1S 0.00006 -0.00003 0.00093 0.00141 -0.00084 142 2S -0.00013 -0.00002 -0.00183 -0.00309 0.00221 143 2PX -0.00064 0.00013 0.00017 -0.00321 -0.00346 144 2PY -0.00020 -0.00009 -0.00170 -0.00048 0.00090 145 2PZ -0.00038 0.00034 0.00091 -0.00475 -0.00468 146 3S -0.00016 0.00041 -0.00731 -0.00846 0.00626 147 3PX -0.00058 0.00025 -0.00047 -0.00270 -0.00396 148 3PY -0.00013 -0.00005 -0.00153 -0.00017 0.00110 149 3PZ -0.00046 0.00017 0.00141 -0.00447 -0.00449 150 4XX 0.00004 -0.00003 0.00042 0.00082 -0.00013 151 4YY 0.00001 -0.00003 0.00010 0.00013 0.00009 152 4ZZ -0.00002 -0.00004 0.00013 -0.00029 0.00004 153 4XY -0.00002 0.00001 0.00007 -0.00013 -0.00016 154 4XZ 0.00001 0.00001 0.00006 0.00020 -0.00004 155 4YZ 0.00001 -0.00001 -0.00006 -0.00020 0.00015 156 20 O 1S 0.00004 -0.00009 -0.00258 -0.00236 0.00282 157 2S 0.00001 0.00023 0.00478 0.00441 -0.00546 158 2PX -0.00019 0.00050 0.01275 0.02355 -0.01672 159 2PY -0.00045 0.00027 -0.00189 -0.00792 0.00082 160 2PZ -0.00013 0.00117 0.00315 0.02459 -0.00972 161 3S -0.00009 0.00005 0.01925 0.01852 -0.02005 162 3PX -0.00015 0.00031 0.01151 0.01922 -0.01460 163 3PY -0.00037 0.00016 -0.00251 -0.00761 0.00186 164 3PZ -0.00011 0.00101 0.00139 0.01707 -0.00719 165 4XX 0.00002 0.00002 -0.00134 -0.00120 0.00151 166 4YY 0.00002 0.00002 -0.00040 0.00027 0.00015 167 4ZZ -0.00003 0.00001 -0.00038 -0.00064 0.00007 168 4XY 0.00001 -0.00002 -0.00065 -0.00086 0.00072 169 4XZ -0.00002 -0.00002 -0.00033 -0.00069 0.00045 170 4YZ 0.00000 -0.00003 0.00017 -0.00077 -0.00006 171 21 C 1S -0.00012 0.00000 0.00065 0.00001 -0.00085 172 2S 0.00023 -0.00009 -0.00191 0.00066 0.00272 173 2PX 0.00023 -0.00020 -0.00270 -0.00041 0.00323 174 2PY 0.00014 0.00001 -0.00507 -0.00585 0.00622 175 2PZ -0.00011 -0.00009 0.00138 -0.00251 -0.00156 176 3S 0.00033 -0.00014 -0.00318 -0.00051 0.00387 177 3PX -0.00014 -0.00003 -0.00186 -0.00212 -0.00003 178 3PY 0.00001 0.00000 -0.00537 -0.00796 0.00695 179 3PZ -0.00010 0.00010 0.00103 0.00150 -0.00187 180 4XX -0.00003 0.00004 0.00052 0.00096 -0.00081 181 4YY 0.00003 -0.00001 -0.00043 -0.00048 0.00063 182 4ZZ -0.00002 -0.00002 0.00012 -0.00048 -0.00004 183 4XY 0.00003 0.00001 0.00038 0.00090 -0.00036 184 4XZ -0.00001 0.00004 0.00003 0.00060 -0.00022 185 4YZ 0.00001 0.00003 0.00021 0.00118 -0.00038 186 22 H 1S -0.00015 0.00026 0.00165 0.00413 -0.00321 187 2S -0.00051 0.00047 0.00327 0.00566 -0.00781 188 23 H 1S 0.00000 -0.00018 0.00038 -0.00304 0.00041 189 2S -0.00012 -0.00031 0.00003 -0.00685 0.00113 121 122 123 124 125 121 2S 0.15964 122 16 C 1S 0.01082 2.05093 123 2S -0.02314 -0.05356 0.30675 124 2PX -0.03249 -0.00216 0.00247 0.39946 125 2PY -0.05106 0.00197 -0.00049 -0.00273 0.38112 126 2PZ -0.01879 0.00106 -0.00015 0.00826 0.00398 127 3S -0.03855 -0.18821 0.28344 -0.02739 0.00449 128 3PX -0.02211 0.00084 0.00408 0.18488 -0.00135 129 3PY -0.01847 -0.00045 -0.00297 -0.00883 0.17478 130 3PZ -0.00801 0.00065 -0.00479 -0.00274 0.00166 131 4XX -0.00111 -0.01716 -0.00165 0.01424 -0.00838 132 4YY -0.00043 -0.01550 -0.00526 -0.00118 0.01525 133 4ZZ 0.00324 -0.01720 -0.00155 -0.00941 -0.01006 134 4XY 0.00705 0.00095 -0.00184 -0.01373 0.00047 135 4XZ -0.00066 -0.00087 0.00221 0.01148 -0.00052 136 4YZ 0.00265 -0.00108 0.00202 -0.00121 -0.00053 137 17 H 1S 0.02854 -0.05232 0.10153 -0.05698 -0.09044 138 2S 0.04383 -0.00563 0.02059 -0.05727 -0.07745 139 18 H 1S -0.03287 -0.05287 0.10266 0.24470 -0.08046 140 2S -0.03048 -0.00681 0.02188 0.21797 -0.06586 141 19 O 1S -0.00168 0.00044 -0.00157 0.00371 0.00109 142 2S 0.00459 -0.00137 0.00300 -0.00679 -0.00234 143 2PX -0.01451 -0.00296 0.01008 -0.01532 -0.00093 144 2PY 0.00448 0.00165 0.00188 0.00018 0.00206 145 2PZ -0.02098 0.00003 -0.00152 -0.00341 0.00211 146 3S 0.01140 -0.00055 0.01055 -0.02855 -0.00687 147 3PX -0.01389 -0.00206 0.00959 -0.01531 0.00032 148 3PY 0.00490 0.00172 0.00105 -0.00127 0.00053 149 3PZ -0.01877 -0.00059 -0.00081 -0.00060 0.00217 150 4XX 0.00012 0.00012 -0.00090 0.00191 0.00015 151 4YY 0.00034 -0.00010 -0.00042 0.00058 0.00020 152 4ZZ -0.00022 -0.00034 -0.00011 0.00008 -0.00015 153 4XY -0.00071 -0.00009 0.00065 -0.00087 -0.00031 154 4XZ -0.00016 -0.00013 -0.00010 0.00037 0.00003 155 4YZ -0.00001 0.00005 -0.00045 0.00045 0.00006 156 20 O 1S 0.00487 0.00015 0.00042 -0.00037 -0.00041 157 2S -0.01002 -0.00020 -0.00070 0.00066 0.00025 158 2PX -0.04162 -0.00393 0.00729 -0.00858 0.00459 159 2PY 0.00280 0.00083 0.00074 0.00008 -0.00242 160 2PZ -0.02837 -0.00361 0.00759 -0.00807 0.00167 161 3S -0.02791 -0.00062 -0.00499 0.00697 0.00506 162 3PX -0.03392 -0.00366 0.00588 -0.00780 0.00547 163 3PY 0.00266 0.00033 0.00159 -0.00074 -0.00191 164 3PZ -0.02417 -0.00369 0.00831 -0.00906 0.00125 165 4XX 0.00237 0.00027 -0.00037 0.00026 -0.00051 166 4YY 0.00023 0.00008 0.00010 -0.00004 -0.00005 167 4ZZ -0.00001 -0.00004 0.00041 -0.00041 -0.00037 168 4XY 0.00189 0.00015 -0.00024 0.00029 -0.00001 169 4XZ 0.00068 0.00001 0.00003 0.00002 -0.00013 170 4YZ 0.00009 0.00000 -0.00006 -0.00011 0.00004 171 21 C 1S -0.00217 -0.00054 0.00085 -0.00145 -0.00079 172 2S 0.00712 0.00146 -0.00316 0.00494 0.00162 173 2PX 0.00980 0.00150 -0.00258 0.00379 0.00213 174 2PY 0.00907 -0.00098 0.00132 -0.00601 -0.00249 175 2PZ -0.00118 -0.00051 0.00143 -0.00241 -0.00040 176 3S 0.00946 0.00214 -0.00368 0.00726 0.00447 177 3PX -0.00267 -0.00085 0.00243 -0.00254 0.00088 178 3PY 0.01008 -0.00014 0.00061 -0.00593 -0.00186 179 3PZ -0.00586 -0.00081 0.00134 -0.00148 -0.00003 180 4XX -0.00244 -0.00030 0.00069 -0.00092 0.00011 181 4YY 0.00159 0.00022 -0.00059 0.00083 -0.00006 182 4ZZ 0.00007 -0.00011 0.00020 -0.00015 -0.00007 183 4XY -0.00069 -0.00013 -0.00007 0.00021 0.00007 184 4XZ -0.00119 -0.00006 0.00001 -0.00004 -0.00004 185 4YZ -0.00057 -0.00009 0.00026 0.00002 0.00008 186 22 H 1S -0.01108 -0.00114 0.00218 -0.00313 0.00017 187 2S -0.02543 -0.00344 0.00717 -0.01062 -0.00033 188 23 H 1S 0.00365 0.00011 0.00011 0.00003 -0.00019 189 2S 0.00549 -0.00052 0.00168 -0.00245 -0.00261 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.02951 0.31661 128 3PX -0.00023 -0.01343 0.08894 129 3PY 0.00087 0.00454 -0.00399 0.08740 130 3PZ 0.17903 0.01442 -0.00470 0.00054 0.08364 131 4XX 0.01103 0.00061 0.00655 -0.00340 0.00441 132 4YY 0.00028 -0.00513 -0.00060 0.00600 0.00025 133 4ZZ -0.01441 -0.00144 -0.00411 -0.00421 -0.00604 134 4XY -0.00100 -0.00145 -0.00648 0.00089 -0.00022 135 4XZ -0.00893 0.00055 0.00512 -0.00077 -0.00403 136 4YZ -0.01458 0.00172 -0.00046 -0.00034 -0.00671 137 17 H 1S -0.24609 0.07881 -0.02310 -0.04111 -0.11026 138 2S -0.22660 -0.00345 -0.02448 -0.03434 -0.09887 139 18 H 1S 0.06953 0.08698 0.11388 -0.04154 0.02494 140 2S 0.06411 0.00977 0.09998 -0.03169 0.02282 141 19 O 1S 0.00111 -0.00155 0.00042 0.00367 -0.00071 142 2S -0.00124 -0.00300 0.00192 -0.00816 0.00097 143 2PX -0.00048 0.01343 0.00447 -0.01166 0.01571 144 2PY -0.00205 -0.03549 0.01304 0.00111 -0.00289 145 2PZ 0.00841 0.03274 -0.00614 -0.00409 0.03341 146 3S -0.01185 0.01108 -0.01173 -0.01352 -0.00007 147 3PX -0.00167 0.01575 -0.00004 -0.00815 0.01213 148 3PY -0.00237 -0.02545 0.00761 0.00040 -0.00169 149 3PZ 0.00828 0.02359 -0.00190 -0.00476 0.02471 150 4XX 0.00081 -0.00072 0.00083 0.00053 0.00058 151 4YY 0.00036 -0.00274 0.00091 0.00032 -0.00001 152 4ZZ 0.00070 -0.00033 0.00005 -0.00009 -0.00031 153 4XY -0.00007 0.00088 0.00015 -0.00069 0.00047 154 4XZ 0.00006 0.00093 -0.00011 0.00013 -0.00010 155 4YZ 0.00042 0.00078 -0.00027 0.00010 0.00133 156 20 O 1S -0.00059 -0.00489 0.00124 -0.00170 -0.00039 157 2S 0.00108 0.01225 -0.00373 0.00436 0.00091 158 2PX 0.00520 0.03590 -0.00294 0.00522 0.00687 159 2PY -0.00214 -0.01185 0.00707 -0.00814 -0.00425 160 2PZ 0.00525 0.03073 0.00085 -0.00402 0.00183 161 3S 0.00339 0.01358 -0.00142 0.00753 0.00147 162 3PX 0.00518 0.02873 -0.00212 0.00357 0.00616 163 3PY -0.00125 -0.00689 0.00480 -0.00664 -0.00280 164 3PZ 0.00448 0.03048 -0.00030 -0.00307 0.00229 165 4XX -0.00048 -0.00159 -0.00004 -0.00025 -0.00035 166 4YY -0.00014 0.00021 -0.00025 0.00046 0.00005 167 4ZZ 0.00005 0.00074 0.00005 -0.00043 0.00006 168 4XY -0.00011 -0.00152 0.00009 -0.00002 -0.00013 169 4XZ 0.00009 -0.00053 0.00008 -0.00030 0.00008 170 4YZ -0.00009 -0.00006 -0.00024 0.00008 0.00010 171 21 C 1S 0.00008 0.00408 -0.00122 -0.00091 0.00031 172 2S -0.00042 -0.01164 0.00217 0.00357 -0.00058 173 2PX 0.00053 -0.01697 0.00153 0.00550 -0.00191 174 2PY -0.00262 0.00749 -0.00584 -0.00294 -0.00001 175 2PZ -0.00197 0.00015 -0.00061 -0.00067 -0.00484 176 3S -0.00090 -0.01288 0.00265 0.00542 -0.00071 177 3PX 0.00502 0.00459 -0.00042 -0.00044 0.00325 178 3PY -0.00317 -0.00563 -0.00172 -0.00378 -0.00148 179 3PZ 0.00104 0.00580 0.00013 -0.00114 0.00192 180 4XX 0.00026 0.00219 0.00009 -0.00032 0.00111 181 4YY -0.00003 -0.00108 -0.00010 0.00016 -0.00035 182 4ZZ -0.00029 -0.00025 0.00010 -0.00011 -0.00077 183 4XY 0.00022 0.00194 -0.00061 0.00048 -0.00010 184 4XZ 0.00048 0.00198 -0.00010 -0.00035 0.00125 185 4YZ -0.00009 -0.00025 0.00042 0.00011 -0.00107 186 22 H 1S 0.00208 0.01395 -0.00034 -0.00268 0.00684 187 2S 0.00672 0.03204 -0.00213 -0.00669 0.01307 188 23 H 1S -0.00255 -0.00593 0.00051 0.00054 -0.00587 189 2S -0.00161 -0.00471 -0.00073 -0.00161 -0.00809 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00038 0.00123 133 4ZZ -0.00066 -0.00029 0.00156 134 4XY -0.00053 0.00020 0.00031 0.00089 135 4XZ 0.00012 -0.00003 -0.00001 -0.00040 0.00065 136 4YZ -0.00036 -0.00016 0.00052 -0.00001 0.00032 137 17 H 1S -0.00783 -0.00511 0.01314 0.00170 0.00470 138 2S -0.00873 -0.00338 0.01364 0.00232 0.00364 139 18 H 1S 0.01313 -0.00578 -0.00705 -0.00990 0.00626 140 2S 0.01314 -0.00444 -0.00742 -0.00889 0.00503 141 19 O 1S 0.00051 -0.00008 -0.00048 -0.00014 0.00004 142 2S -0.00101 0.00029 0.00113 0.00024 0.00001 143 2PX -0.00386 0.00161 0.00363 0.00018 -0.00019 144 2PY 0.00036 0.00047 0.00057 0.00002 0.00045 145 2PZ -0.00241 0.00108 0.00235 -0.00008 -0.00013 146 3S -0.00312 0.00022 0.00269 0.00112 -0.00009 147 3PX -0.00320 0.00123 0.00273 0.00027 -0.00015 148 3PY 0.00004 0.00027 0.00060 0.00008 0.00037 149 3PZ -0.00227 0.00116 0.00196 -0.00018 -0.00011 150 4XX 0.00032 -0.00008 -0.00019 -0.00006 0.00002 151 4YY 0.00003 0.00004 0.00003 -0.00001 0.00002 152 4ZZ -0.00004 0.00002 -0.00001 -0.00001 -0.00003 153 4XY -0.00017 0.00006 0.00016 0.00001 -0.00001 154 4XZ 0.00010 -0.00002 -0.00010 -0.00001 -0.00002 155 4YZ 0.00000 -0.00001 0.00003 -0.00002 0.00000 156 20 O 1S -0.00012 0.00003 0.00011 0.00017 0.00006 157 2S 0.00034 -0.00012 -0.00034 -0.00034 -0.00013 158 2PX -0.00105 0.00047 0.00047 -0.00025 -0.00064 159 2PY -0.00003 0.00019 0.00049 0.00005 0.00020 160 2PZ -0.00118 0.00025 0.00073 0.00016 -0.00038 161 3S 0.00070 -0.00016 -0.00058 -0.00126 -0.00016 162 3PX -0.00108 0.00051 0.00048 -0.00023 -0.00058 163 3PY -0.00013 0.00027 0.00030 0.00013 0.00013 164 3PZ -0.00099 0.00025 0.00052 0.00030 -0.00046 165 4XX 0.00000 -0.00003 0.00005 0.00004 0.00004 166 4YY 0.00003 -0.00003 -0.00003 0.00002 0.00001 167 4ZZ 0.00003 0.00000 -0.00004 0.00003 -0.00002 168 4XY 0.00007 -0.00004 -0.00004 0.00002 0.00002 169 4XZ -0.00001 0.00001 0.00001 0.00001 0.00001 170 4YZ -0.00005 0.00003 0.00001 -0.00001 -0.00001 171 21 C 1S -0.00031 0.00000 0.00011 -0.00001 -0.00012 172 2S 0.00073 -0.00023 -0.00036 0.00000 0.00023 173 2PX 0.00097 -0.00021 -0.00065 0.00000 0.00023 174 2PY -0.00137 0.00013 0.00087 0.00032 -0.00014 175 2PZ -0.00043 0.00010 0.00016 0.00004 -0.00011 176 3S 0.00106 -0.00024 -0.00076 0.00002 0.00033 177 3PX 0.00011 0.00020 -0.00032 0.00003 -0.00014 178 3PY -0.00128 0.00032 0.00110 0.00037 -0.00001 179 3PZ -0.00064 0.00019 0.00051 -0.00001 -0.00010 180 4XX -0.00020 0.00009 0.00017 0.00000 -0.00003 181 4YY 0.00015 -0.00006 -0.00011 -0.00001 0.00003 182 4ZZ -0.00003 0.00001 -0.00001 0.00001 -0.00002 183 4XY 0.00004 -0.00004 -0.00009 -0.00002 -0.00003 184 4XZ -0.00006 0.00001 0.00008 -0.00001 -0.00001 185 4YZ 0.00010 -0.00003 -0.00009 0.00000 -0.00001 186 22 H 1S -0.00083 0.00030 0.00070 0.00000 -0.00015 187 2S -0.00196 0.00080 0.00139 0.00004 -0.00051 188 23 H 1S 0.00010 -0.00005 -0.00019 0.00003 0.00000 189 2S 0.00038 -0.00008 -0.00058 0.00004 -0.00012 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.01047 0.21677 138 2S 0.00946 0.17930 0.17240 139 18 H 1S -0.00220 -0.02461 -0.05553 0.21519 140 2S -0.00252 -0.05111 -0.06291 0.17214 0.15965 141 19 O 1S 0.00009 -0.00258 -0.00236 0.00282 0.00487 142 2S -0.00023 0.00478 0.00441 -0.00546 -0.01002 143 2PX -0.00050 0.01275 0.02354 -0.01672 -0.04161 144 2PY 0.00027 0.00189 0.00792 -0.00082 -0.00279 145 2PZ -0.00117 0.00315 0.02459 -0.00972 -0.02838 146 3S -0.00005 0.01924 0.01852 -0.02004 -0.02790 147 3PX -0.00031 0.01151 0.01922 -0.01460 -0.03392 148 3PY 0.00016 0.00251 0.00760 -0.00185 -0.00265 149 3PZ -0.00101 0.00139 0.01707 -0.00719 -0.02417 150 4XX -0.00002 -0.00134 -0.00120 0.00151 0.00237 151 4YY -0.00002 -0.00040 0.00027 0.00015 0.00023 152 4ZZ -0.00001 -0.00038 -0.00064 0.00007 -0.00001 153 4XY -0.00002 0.00065 0.00086 -0.00072 -0.00189 154 4XZ 0.00002 -0.00033 -0.00069 0.00045 0.00068 155 4YZ -0.00003 -0.00017 0.00077 0.00006 -0.00009 156 20 O 1S 0.00003 0.00093 0.00141 -0.00084 -0.00168 157 2S 0.00002 -0.00183 -0.00309 0.00221 0.00459 158 2PX -0.00013 0.00017 -0.00321 -0.00346 -0.01451 159 2PY -0.00009 0.00170 0.00048 -0.00090 -0.00447 160 2PZ -0.00034 0.00091 -0.00475 -0.00468 -0.02097 161 3S -0.00041 -0.00731 -0.00846 0.00626 0.01140 162 3PX -0.00025 -0.00048 -0.00270 -0.00396 -0.01388 163 3PY -0.00005 0.00153 0.00017 -0.00110 -0.00490 164 3PZ -0.00017 0.00141 -0.00447 -0.00449 -0.01876 165 4XX 0.00003 0.00042 0.00082 -0.00013 0.00012 166 4YY 0.00003 0.00010 0.00013 0.00009 0.00034 167 4ZZ 0.00004 0.00013 -0.00029 0.00004 -0.00022 168 4XY 0.00001 -0.00007 0.00013 0.00016 0.00071 169 4XZ -0.00001 0.00006 0.00020 -0.00004 -0.00016 170 4YZ -0.00001 0.00006 0.00020 -0.00015 0.00001 171 21 C 1S 0.00000 0.00065 0.00001 -0.00085 -0.00217 172 2S 0.00009 -0.00191 0.00066 0.00272 0.00712 173 2PX 0.00020 -0.00270 -0.00041 0.00322 0.00980 174 2PY 0.00001 0.00507 0.00585 -0.00622 -0.00907 175 2PZ 0.00009 0.00138 -0.00251 -0.00156 -0.00118 176 3S 0.00014 -0.00318 -0.00051 0.00386 0.00946 177 3PX 0.00003 -0.00186 -0.00212 -0.00003 -0.00267 178 3PY 0.00000 0.00537 0.00796 -0.00695 -0.01008 179 3PZ -0.00010 0.00104 0.00150 -0.00187 -0.00586 180 4XX -0.00004 0.00052 0.00096 -0.00081 -0.00244 181 4YY 0.00001 -0.00043 -0.00048 0.00063 0.00159 182 4ZZ 0.00002 0.00012 -0.00048 -0.00004 0.00007 183 4XY 0.00001 -0.00038 -0.00090 0.00036 0.00069 184 4XZ -0.00004 0.00003 0.00060 -0.00022 -0.00119 185 4YZ 0.00003 -0.00021 -0.00118 0.00038 0.00057 186 22 H 1S -0.00026 0.00165 0.00413 -0.00321 -0.01108 187 2S -0.00047 0.00327 0.00566 -0.00781 -0.02543 188 23 H 1S 0.00018 0.00038 -0.00304 0.00041 0.00365 189 2S 0.00031 0.00003 -0.00685 0.00113 0.00549 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.17780 0.50274 143 2PX 0.00636 -0.01602 0.61891 144 2PY 0.03934 -0.07420 0.05184 0.66750 145 2PZ -0.01473 0.02195 0.12921 -0.00022 0.74389 146 3S -0.24634 0.59439 -0.01668 -0.21224 0.11211 147 3PX 0.00455 -0.01074 0.37209 0.06148 0.14986 148 3PY 0.02576 -0.04951 0.05984 0.42595 -0.00052 149 3PZ -0.01067 0.01634 0.13509 -0.00840 0.49385 150 4XX -0.01619 -0.00080 0.00624 -0.00495 0.00255 151 4YY -0.01262 -0.00841 0.00035 0.04102 0.00096 152 4ZZ -0.01277 -0.00781 -0.00492 -0.00627 -0.01860 153 4XY 0.00166 -0.00377 0.02715 0.00461 0.00501 154 4XZ 0.00340 -0.00727 -0.00843 -0.00122 0.00375 155 4YZ -0.00109 0.00217 0.00342 -0.00832 0.02954 156 20 O 1S 0.00077 -0.00160 0.00910 0.01112 -0.00309 157 2S -0.00160 0.00452 -0.01812 -0.02882 0.00329 158 2PX 0.00910 -0.01812 0.00972 -0.00655 0.01635 159 2PY -0.01112 0.02882 0.00655 0.13503 0.00429 160 2PZ -0.00309 0.00329 0.01635 -0.00427 -0.01312 161 3S -0.01102 0.02308 -0.07519 -0.06164 0.01886 162 3PX 0.01177 -0.02562 0.02099 -0.00494 0.01556 163 3PY -0.00498 0.01321 0.01229 0.10394 0.00627 164 3PZ -0.00396 0.00692 0.01000 -0.00410 -0.01051 165 4XX 0.00000 0.00009 0.00255 -0.00359 -0.00261 166 4YY 0.00031 -0.00108 -0.00115 0.00255 -0.00063 167 4ZZ -0.00004 0.00051 0.00203 -0.00079 -0.00135 168 4XY -0.00099 0.00234 -0.00158 0.00245 -0.00155 169 4XZ -0.00039 0.00093 0.00036 0.00260 0.00268 170 4YZ 0.00056 -0.00137 -0.00055 -0.00314 0.00084 171 21 C 1S 0.00368 -0.00672 0.03470 -0.05992 -0.01055 172 2S -0.00203 0.00297 -0.07272 0.13211 0.01807 173 2PX -0.02027 0.04949 -0.09690 0.18919 0.03499 174 2PY 0.02801 -0.06706 0.17473 -0.22060 -0.06336 175 2PZ 0.00807 -0.01880 0.03593 -0.06960 -0.01036 176 3S 0.02965 -0.07504 -0.04357 0.09851 0.00492 177 3PX 0.00241 -0.00617 -0.01035 0.06250 0.04481 178 3PY 0.00259 -0.00242 0.07794 -0.01594 -0.01979 179 3PZ -0.00277 0.00520 0.04615 -0.02573 0.04519 180 4XX 0.00099 -0.00186 0.02081 0.00949 0.01054 181 4YY -0.00619 0.01488 -0.02163 -0.00440 0.00454 182 4ZZ 0.00363 -0.00782 0.00451 -0.00733 -0.01649 183 4XY 0.00596 -0.01406 0.00417 -0.02791 -0.01232 184 4XZ 0.00064 -0.00192 0.00781 -0.00848 0.01795 185 4YZ -0.00161 0.00409 -0.01289 0.00887 -0.02082 186 22 H 1S 0.00801 -0.02061 0.06403 -0.01288 0.05216 187 2S 0.00100 -0.00591 0.12383 -0.03428 0.13126 188 23 H 1S 0.01123 -0.02518 -0.00184 -0.01429 -0.06396 189 2S 0.00725 -0.01491 -0.02327 -0.03432 -0.11725 146 147 148 149 150 146 3S 0.76068 147 3PX -0.01069 0.23555 148 3PY -0.13519 0.05352 0.27450 149 3PZ 0.07653 0.12926 -0.00434 0.33563 150 4XX -0.00067 0.00334 -0.00251 0.00185 0.00074 151 4YY -0.01783 0.00225 0.02579 -0.00021 -0.00028 152 4ZZ -0.01080 -0.00471 -0.00415 -0.01188 0.00002 153 4XY -0.00352 0.01606 0.00408 0.00536 0.00009 154 4XZ -0.00700 -0.00438 -0.00132 0.00179 -0.00011 155 4YZ 0.00677 0.00422 -0.00517 0.01899 0.00027 156 20 O 1S -0.01102 0.01177 0.00498 -0.00396 0.00000 157 2S 0.02308 -0.02562 -0.01321 0.00692 0.00009 158 2PX -0.07519 0.02100 -0.01229 0.00999 0.00255 159 2PY 0.06163 0.00494 0.10394 0.00411 0.00359 160 2PZ 0.01888 0.01556 -0.00626 -0.01051 -0.00261 161 3S 0.06982 -0.06314 -0.03227 0.01404 0.00030 162 3PX -0.06313 0.02450 -0.00922 0.01260 0.00108 163 3PY 0.03227 0.00922 0.07743 0.00649 0.00177 164 3PZ 0.01405 0.01261 -0.00648 -0.00573 -0.00182 165 4XX 0.00030 0.00108 -0.00177 -0.00182 0.00036 166 4YY -0.00505 -0.00019 0.00042 -0.00090 -0.00033 167 4ZZ 0.00033 0.00127 -0.00037 -0.00048 0.00001 168 4XY 0.00364 -0.00128 0.00200 -0.00105 0.00004 169 4XZ 0.00163 0.00074 0.00161 0.00200 -0.00003 170 4YZ -0.00165 -0.00027 -0.00232 0.00130 -0.00004 171 21 C 1S 0.01957 0.01125 -0.03577 -0.00085 -0.00075 172 2S -0.05251 -0.02666 0.07755 -0.00023 0.00110 173 2PX 0.03486 -0.05640 0.11135 0.00520 -0.00914 174 2PY -0.03409 0.07988 -0.13354 -0.02261 0.00066 175 2PZ -0.01698 0.00577 -0.03803 -0.02126 -0.00076 176 3S -0.13434 -0.01208 0.05908 -0.00683 0.00254 177 3PX -0.01247 -0.00013 0.03572 0.02735 -0.00327 178 3PY 0.00765 0.04105 -0.00585 -0.00584 -0.00023 179 3PZ 0.01191 0.02741 -0.01360 0.02750 0.00008 180 4XX -0.00485 0.01458 0.00613 0.00906 0.00018 181 4YY 0.02277 -0.01356 -0.00340 0.00146 -0.00055 182 4ZZ -0.01118 0.00075 -0.00409 -0.01070 0.00024 183 4XY -0.01301 -0.00047 -0.01782 -0.00717 0.00004 184 4XZ 0.00159 0.00694 -0.00506 0.01304 0.00057 185 4YZ 0.00066 -0.00860 0.00511 -0.01492 -0.00022 186 22 H 1S -0.03251 0.05656 -0.00786 0.04855 0.00535 187 2S 0.00355 0.09829 -0.02123 0.10794 0.00405 188 23 H 1S -0.05214 -0.01062 -0.00657 -0.05253 0.00088 189 2S -0.03216 -0.03138 -0.02008 -0.08473 -0.00049 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00029 0.00115 153 4XY 0.00013 -0.00025 0.00154 154 4XZ 0.00005 -0.00011 -0.00035 0.00055 155 4YZ -0.00043 -0.00061 -0.00006 0.00011 0.00156 156 20 O 1S 0.00031 -0.00004 0.00099 -0.00039 -0.00056 157 2S -0.00108 0.00051 -0.00234 0.00093 0.00137 158 2PX -0.00115 0.00203 0.00158 0.00036 0.00055 159 2PY -0.00255 0.00079 0.00245 -0.00261 -0.00314 160 2PZ -0.00063 -0.00135 0.00155 0.00268 -0.00084 161 3S -0.00505 0.00033 -0.00364 0.00163 0.00165 162 3PX -0.00019 0.00127 0.00128 0.00074 0.00027 163 3PY -0.00042 0.00037 0.00200 -0.00161 -0.00232 164 3PZ -0.00090 -0.00048 0.00105 0.00200 -0.00130 165 4XX -0.00033 0.00001 -0.00004 -0.00003 0.00004 166 4YY 0.00088 -0.00023 -0.00016 0.00012 0.00005 167 4ZZ -0.00023 0.00030 0.00004 -0.00017 -0.00001 168 4XY 0.00016 -0.00004 -0.00043 -0.00001 0.00006 169 4XZ 0.00012 -0.00017 0.00001 0.00010 -0.00001 170 4YZ -0.00005 0.00001 0.00006 0.00001 -0.00017 171 21 C 1S -0.00707 0.00146 0.00478 0.00072 -0.00109 172 2S 0.01324 -0.00268 -0.00902 -0.00063 0.00218 173 2PX 0.01503 -0.00327 -0.00118 0.00111 0.00149 174 2PY -0.01035 0.00276 0.00633 -0.00043 0.00046 175 2PZ -0.00494 0.00639 0.00327 -0.00699 0.00679 176 3S 0.00995 -0.00061 -0.00667 0.00039 0.00166 177 3PX 0.00460 -0.00084 0.00074 0.00116 0.00140 178 3PY -0.00088 0.00006 0.00320 -0.00090 -0.00067 179 3PZ -0.00198 0.00090 0.00251 -0.00266 0.00418 180 4XX 0.00064 -0.00056 0.00093 0.00004 -0.00001 181 4YY -0.00033 -0.00034 -0.00083 0.00034 0.00022 182 4ZZ -0.00056 0.00092 0.00020 -0.00049 -0.00038 183 4XY -0.00123 0.00065 0.00007 0.00026 -0.00008 184 4XZ -0.00071 -0.00050 0.00009 0.00035 0.00059 185 4YZ 0.00036 0.00039 -0.00046 0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 -0.00115 0.00171 -0.00049 187 2S -0.00325 -0.00390 0.00318 0.00188 0.00198 188 23 H 1S 0.00015 0.00490 -0.00129 -0.00491 0.00201 189 2S -0.00212 0.00625 -0.00065 -0.00411 -0.00132 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.17780 0.50274 158 2PX 0.00636 -0.01602 0.61891 159 2PY -0.03934 0.07420 -0.05185 0.66749 160 2PZ -0.01474 0.02196 0.12921 0.00021 0.74390 161 3S -0.24635 0.59441 -0.01668 0.21222 0.11215 162 3PX 0.00455 -0.01074 0.37209 -0.06150 0.14986 163 3PY -0.02576 0.04951 -0.05986 0.42594 0.00051 164 3PZ -0.01067 0.01634 0.13508 0.00839 0.49386 165 4XX -0.01619 -0.00080 0.00624 0.00495 0.00255 166 4YY -0.01262 -0.00841 0.00035 -0.04101 0.00096 167 4ZZ -0.01277 -0.00781 -0.00492 0.00627 -0.01861 168 4XY -0.00166 0.00377 -0.02715 0.00461 -0.00501 169 4XZ 0.00340 -0.00727 -0.00843 0.00122 0.00375 170 4YZ 0.00109 -0.00217 -0.00342 -0.00832 -0.02954 171 21 C 1S 0.00368 -0.00672 0.03470 0.05992 -0.01054 172 2S -0.00203 0.00297 -0.07272 -0.13211 0.01805 173 2PX -0.02027 0.04948 -0.09689 -0.18919 0.03497 174 2PY -0.02801 0.06706 -0.17474 -0.22063 0.06333 175 2PZ 0.00806 -0.01879 0.03591 0.06958 -0.01035 176 3S 0.02965 -0.07504 -0.04358 -0.09851 0.00490 177 3PX 0.00241 -0.00617 -0.01035 -0.06251 0.04481 178 3PY -0.00259 0.00242 -0.07795 -0.01595 0.01978 179 3PZ -0.00277 0.00520 0.04615 0.02573 0.04520 180 4XX 0.00099 -0.00186 0.02081 -0.00949 0.01054 181 4YY -0.00619 0.01488 -0.02163 0.00439 0.00453 182 4ZZ 0.00363 -0.00782 0.00451 0.00733 -0.01649 183 4XY -0.00596 0.01406 -0.00417 -0.02791 0.01232 184 4XZ 0.00064 -0.00192 0.00781 0.00847 0.01795 185 4YZ 0.00161 -0.00408 0.01288 0.00886 0.02082 186 22 H 1S 0.00801 -0.02061 0.06403 0.01287 0.05216 187 2S 0.00100 -0.00590 0.12383 0.03427 0.13127 188 23 H 1S 0.01123 -0.02518 -0.00184 0.01430 -0.06396 189 2S 0.00725 -0.01491 -0.02327 0.03434 -0.11724 161 162 163 164 165 161 3S 0.76071 162 3PX -0.01068 0.23555 163 3PY 0.13517 -0.05354 0.27450 164 3PZ 0.07655 0.12926 0.00433 0.33564 165 4XX -0.00067 0.00334 0.00251 0.00185 0.00074 166 4YY -0.01783 0.00225 -0.02579 -0.00021 -0.00028 167 4ZZ -0.01080 -0.00471 0.00415 -0.01188 0.00002 168 4XY 0.00352 -0.01606 0.00408 -0.00536 -0.00009 169 4XZ -0.00700 -0.00438 0.00133 0.00179 -0.00011 170 4YZ -0.00677 -0.00422 -0.00517 -0.01899 -0.00027 171 21 C 1S 0.01957 0.01125 0.03577 -0.00084 -0.00075 172 2S -0.05251 -0.02666 -0.07755 -0.00024 0.00110 173 2PX 0.03486 -0.05640 -0.11135 0.00518 -0.00914 174 2PY 0.03408 -0.07988 -0.13355 0.02259 -0.00066 175 2PZ -0.01698 0.00576 0.03802 -0.02125 -0.00076 176 3S -0.13434 -0.01209 -0.05908 -0.00685 0.00253 177 3PX -0.01247 -0.00013 -0.03573 0.02734 -0.00327 178 3PY -0.00765 -0.04105 -0.00586 0.00584 0.00023 179 3PZ 0.01191 0.02741 0.01360 0.02750 0.00008 180 4XX -0.00485 0.01458 -0.00613 0.00906 0.00018 181 4YY 0.02277 -0.01357 0.00339 0.00146 -0.00055 182 4ZZ -0.01118 0.00075 0.00409 -0.01069 0.00024 183 4XY 0.01300 0.00047 -0.01783 0.00717 -0.00004 184 4XZ 0.00159 0.00694 0.00506 0.01304 0.00057 185 4YZ -0.00066 0.00860 0.00510 0.01492 0.00022 186 22 H 1S -0.03251 0.05656 0.00786 0.04856 0.00535 187 2S 0.00355 0.09829 0.02122 0.10795 0.00405 188 23 H 1S -0.05214 -0.01061 0.00658 -0.05253 0.00088 189 2S -0.03216 -0.03137 0.02009 -0.08473 -0.00049 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00029 0.00115 168 4XY -0.00013 0.00025 0.00154 169 4XZ 0.00005 -0.00011 0.00035 0.00055 170 4YZ 0.00043 0.00061 -0.00006 -0.00011 0.00156 171 21 C 1S -0.00707 0.00146 -0.00478 0.00071 0.00109 172 2S 0.01324 -0.00268 0.00902 -0.00063 -0.00217 173 2PX 0.01503 -0.00327 0.00118 0.00111 -0.00148 174 2PY 0.01036 -0.00276 0.00633 0.00043 0.00046 175 2PZ -0.00494 0.00639 -0.00327 -0.00699 -0.00679 176 3S 0.00995 -0.00061 0.00667 0.00039 -0.00166 177 3PX 0.00460 -0.00084 -0.00074 0.00116 -0.00140 178 3PY 0.00088 -0.00006 0.00320 0.00090 -0.00067 179 3PZ -0.00198 0.00090 -0.00251 -0.00266 -0.00418 180 4XX 0.00064 -0.00056 -0.00093 0.00004 0.00001 181 4YY -0.00033 -0.00034 0.00083 0.00034 -0.00022 182 4ZZ -0.00056 0.00092 -0.00020 -0.00049 0.00038 183 4XY 0.00123 -0.00065 0.00007 -0.00026 -0.00008 184 4XZ -0.00071 -0.00050 -0.00009 0.00035 -0.00059 185 4YZ -0.00036 -0.00039 -0.00046 -0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 0.00115 0.00171 0.00049 187 2S -0.00324 -0.00390 -0.00318 0.00188 -0.00198 188 23 H 1S 0.00015 0.00490 0.00129 -0.00491 -0.00201 189 2S -0.00212 0.00625 0.00065 -0.00411 0.00132 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.06565 0.34507 173 2PX 0.01935 -0.03141 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ -0.00691 0.01463 0.02502 -0.00001 0.46073 176 3S -0.14934 0.26010 -0.06913 0.00000 0.01019 177 3PX 0.01725 -0.03492 0.12989 0.00000 -0.00346 178 3PY 0.00000 0.00000 0.00000 0.07133 -0.00001 179 3PZ -0.00162 0.00464 0.00309 -0.00001 0.16104 180 4XX -0.01697 -0.00181 -0.00429 0.00000 -0.01504 181 4YY -0.01319 -0.01006 0.02121 0.00000 -0.00791 182 4ZZ -0.01826 0.00097 -0.01466 0.00000 0.02223 183 4XY 0.00000 0.00000 0.00000 0.02764 0.00000 184 4XZ -0.00017 -0.00018 -0.01750 0.00000 -0.01530 185 4YZ 0.00000 0.00000 0.00000 -0.01018 0.00000 186 22 H 1S -0.05869 0.11885 -0.21461 0.00001 -0.17361 187 2S -0.00827 0.02348 -0.17716 0.00001 -0.16452 188 23 H 1S -0.06049 0.12724 -0.05001 -0.00002 0.27568 189 2S -0.01310 0.03867 -0.02101 -0.00001 0.22749 176 177 178 179 180 176 3S 0.23163 177 3PX -0.03445 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ -0.00046 0.00131 0.00000 0.06559 180 4XX -0.00001 0.00078 0.00000 -0.00236 0.00243 181 4YY -0.01252 0.00632 0.00000 -0.00359 -0.00114 182 4ZZ 0.00474 -0.00612 0.00000 0.00601 -0.00063 183 4XY 0.00000 0.00000 0.00411 0.00000 0.00000 184 4XZ 0.00242 -0.00337 0.00000 -0.00255 0.00114 185 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 186 22 H 1S 0.11412 -0.06666 0.00000 -0.04682 0.01188 187 2S 0.03154 -0.03657 0.00000 -0.02965 0.01581 188 23 H 1S 0.10521 -0.03675 -0.00001 0.08871 -0.01009 189 2S 0.03139 -0.02457 -0.00001 0.06330 -0.01136 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00161 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ -0.00048 -0.00084 0.00000 0.00234 185 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00183 186 22 H 1S -0.01320 -0.00197 0.00000 0.01732 0.00000 187 2S -0.01024 -0.00598 0.00000 0.01984 0.00000 188 23 H 1S -0.01175 0.01845 0.00000 -0.00998 0.00000 189 2S -0.00629 0.01677 0.00000 -0.01245 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.19017 0.21157 188 23 H 1S -0.04284 -0.08779 0.22384 189 2S -0.07925 -0.11042 0.16995 0.15546 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35515 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 17 2S -0.00055 0.01175 0.00109 0.00958 0.03309 18 2PX -0.00010 0.00159 0.01558 0.00035 0.00939 19 2PY -0.00069 0.00979 -0.00035 -0.00036 0.02653 20 2PZ -0.00217 0.03226 0.01190 0.02709 0.03732 21 3S -0.00073 0.01369 0.00012 0.00626 0.03439 22 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 23 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 24 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 25 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 26 4YY 0.00002 -0.00046 -0.00001 -0.00025 -0.00035 27 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 28 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 29 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 30 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 47 2S -0.00046 0.00935 0.00000 0.03966 0.00000 48 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 49 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 51 3S -0.00031 0.01099 0.00000 0.03106 0.00000 52 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 53 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 55 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 56 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 58 4XY 0.00000 0.00000 0.00204 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 0.00201 61 5 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 62 2S -0.00121 0.01248 0.01123 0.01528 0.03818 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00815 -0.00201 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 67 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 70 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 71 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 72 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 73 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 87 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 88 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 89 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 90 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00002 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00052 0.00003 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 107 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 109 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 110 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 111 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 124 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 127 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 128 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 129 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 130 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00018 0.00002 0.00021 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 147 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 148 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 149 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 6 7 8 9 10 6 3S 0.23665 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05818 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 17 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 18 2PX 0.00073 0.02581 -0.00025 0.00447 0.00004 19 2PY 0.01080 -0.00098 0.00131 0.00875 -0.00019 20 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 21 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 22 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 23 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 24 3PZ 0.00209 0.00505 0.01101 0.00065 -0.00018 25 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 26 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 27 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 28 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 29 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 30 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00495 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 48 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 49 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 50 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 51 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 52 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 53 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 54 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 55 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 56 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 57 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 58 4XY 0.00000 0.00130 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 0.00046 0.00000 61 5 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 62 2S 0.03625 0.00864 0.00743 0.01857 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 65 7 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 66 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 67 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 68 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 69 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 70 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 71 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 72 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 73 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 74 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 75 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 76 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 81 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 84 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 85 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 86 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 87 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 88 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 89 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 90 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 91 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 92 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 98 2S 0.00014 0.00029 0.00024 0.00042 0.00000 99 11 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 100 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 103 13 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 104 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 105 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 106 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 107 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 108 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 109 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 110 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 111 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 112 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 113 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 114 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 116 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 118 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 119 2S 0.00032 0.00000 0.00031 0.00023 0.00000 120 15 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 121 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 122 16 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 123 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 124 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 125 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 126 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 127 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 128 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 129 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 130 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 131 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 132 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 133 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 138 2S 0.00085 0.00129 0.00040 0.00019 0.00000 139 18 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 140 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 143 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 144 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 145 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 146 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 147 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 148 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 149 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 150 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 161 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 162 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 163 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 164 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 165 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 17 2S -0.00045 0.00170 0.00010 0.00017 0.00145 18 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 19 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 20 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 21 3S -0.00065 0.00204 0.00005 0.00000 0.00074 22 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 23 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 24 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 25 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 27 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 29 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 30 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 49 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 53 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 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 -0.00025 61 5 H 1S -0.00080 0.00181 0.00071 0.00150 0.00268 62 2S -0.00129 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 70 3S -0.00002 0.00006 0.00000 0.00002 0.00000 71 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 0.00000 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 109 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 110 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 111 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 127 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 128 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 130 3PZ -0.00013 0.00024 0.00000 0.00016 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.01338 0.32601 18 2PX 0.00000 0.00000 0.34895 19 2PY 0.00000 0.00000 0.00000 0.41139 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 21 3S -0.03626 0.23449 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 25 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 26 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 37 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 38 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 48 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 49 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 50 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 51 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 52 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 53 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 54 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 67 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 68 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 69 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 70 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 71 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 72 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 73 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 74 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 81 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 88 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 89 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 90 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00001 0.00005 0.00004 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00197 0.03104 0.00168 0.09663 0.00025 102 2S -0.00122 0.01265 0.00087 0.06397 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 105 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 106 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 107 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 108 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 109 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 110 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 111 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00000 0.00015 0.00016 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00021 0.00010 0.00001 122 16 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 123 2S -0.00020 0.00515 0.00949 0.00422 0.01170 124 2PX -0.00064 0.01324 0.00745 0.00782 0.02214 125 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 126 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 127 3S 0.00028 0.00640 0.00840 0.01039 0.01788 128 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 129 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 130 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 131 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 132 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 133 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 134 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 135 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 136 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 137 17 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 138 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 139 18 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 140 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 147 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 148 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 149 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29353 22 3PX 0.00000 0.13459 23 3PY 0.00000 0.00000 0.05434 24 3PZ 0.00000 0.00000 0.00000 0.08688 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 26 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 32 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 33 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 34 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 37 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 38 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00001 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 -0.00004 0.00000 46 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 47 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 48 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 49 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 50 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 51 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 52 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 53 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 54 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 55 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 57 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 58 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 66 2S -0.00009 0.00035 0.00032 0.00091 0.00002 67 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 68 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 69 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 70 3S 0.00281 0.00466 0.00185 0.00257 0.00019 71 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 72 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 73 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 74 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 75 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 76 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 77 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 78 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 79 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 80 8 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 81 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 84 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 85 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 86 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 87 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 88 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 89 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 90 3PZ -0.00047 -0.00121 0.00043 -0.00008 0.00003 91 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 99 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 101 12 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 102 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 103 13 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 104 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 105 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 106 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 107 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 108 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 109 3PX 0.00110 0.00056 0.00211 -0.00136 0.00000 110 3PY -0.00452 -0.00001 -0.00398 -0.00237 -0.00013 111 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 112 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 113 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 114 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 116 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 117 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 118 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 119 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 120 15 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 121 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 122 16 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 123 2S 0.00398 0.00415 0.00297 0.00604 0.00042 124 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 125 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 126 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 127 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 128 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 129 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 130 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 131 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 132 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 133 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 134 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 135 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 136 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 137 17 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 138 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 139 18 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 140 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 141 19 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 143 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 144 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 145 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 146 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 147 3PX -0.00356 -0.00697 -0.00044 -0.00072 0.00005 148 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 149 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 150 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 151 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 152 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 162 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 163 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 164 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 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 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00028 0.00134 28 4XY 0.00000 0.00000 0.00038 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 52 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 53 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00003 0.00000 67 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 70 3S -0.00014 0.00001 0.00002 0.00013 0.00000 71 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 72 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 73 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S -0.00001 0.00011 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00000 0.00001 0.00001 88 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 89 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 90 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00000 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 0.00749 -0.00121 0.00018 0.00001 0.00002 102 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 109 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 110 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 111 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 123 2S -0.00028 0.00022 0.00037 0.00108 0.00043 124 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 125 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 126 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 127 3S -0.00156 0.00064 0.00018 0.00073 0.00027 128 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 129 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 130 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 131 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 132 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 133 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 138 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 139 18 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 140 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.01338 0.32600 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23450 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 47 2S -0.00060 0.01175 0.00158 0.00980 0.03226 48 2PX -0.00008 0.00109 0.01558 -0.00035 0.01189 49 2PY -0.00064 0.00958 0.00035 -0.00036 0.02710 50 2PZ -0.00230 0.03309 0.00938 0.02654 0.03731 51 3S 0.00057 0.00549 0.00072 0.01080 0.01332 52 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 53 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 54 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 55 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 56 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 57 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 58 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 59 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 60 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 71 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 72 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00026 73 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00005 0.00004 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 84 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 85 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 86 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 87 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 88 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 89 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 90 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 91 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 98 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 99 11 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 100 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 104 2S -0.00020 0.00515 0.00949 0.00422 0.01170 105 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 106 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 107 2PZ -0.00062 0.01221 0.01972 0.00705 0.00977 108 3S 0.00028 0.00640 0.00841 0.01038 0.01788 109 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 110 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 111 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 112 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 113 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 114 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 115 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 116 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 117 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 118 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 119 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 120 15 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 121 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 124 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 125 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 126 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 127 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 128 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 129 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 130 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00000 0.00015 0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00021 0.00010 0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 162 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 163 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 164 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29356 37 3PX 0.00000 0.13458 38 3PY 0.00000 0.00000 0.05436 39 3PZ 0.00000 0.00000 0.00000 0.08688 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 47 2S 0.01369 -0.00012 0.00769 0.01812 -0.00053 48 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 49 2PY 0.00627 -0.00001 -0.00083 0.01220 -0.00020 50 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 51 3S -0.01157 0.00067 0.00480 0.00210 -0.00040 52 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 53 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 54 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 55 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 56 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 57 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 58 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 60 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 63 6 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 67 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 68 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 69 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 70 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 71 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 72 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 73 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 74 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 82 9 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 83 2S -0.00009 0.00035 0.00032 0.00091 0.00002 84 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 85 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 86 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 87 3S 0.00281 0.00466 0.00185 0.00257 0.00019 88 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 89 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 90 3PZ 0.00367 0.01035 0.00121 -0.00078 0.00022 91 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 92 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 93 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 94 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 95 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 96 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 97 10 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 98 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 99 11 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 100 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 101 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 103 13 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 104 2S 0.00399 0.00415 0.00297 0.00604 0.00042 105 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 106 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 107 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 108 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 109 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 110 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 111 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 112 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 113 4YY -0.00034 0.00012 -0.00035 -0.00033 -0.00003 114 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 115 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 116 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 117 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 118 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 119 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 120 15 H 1S -0.00075 -0.00496 0.00025 -0.00047 0.00013 121 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 122 16 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 123 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 124 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 125 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 126 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 127 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 128 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 129 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 130 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 131 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 132 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 133 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 135 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 137 17 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 138 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 139 18 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 140 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 147 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 148 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 149 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 158 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 159 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 160 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 161 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 162 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 163 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 164 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 165 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 166 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 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 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 47 2S -0.00045 0.00189 0.00009 0.00017 0.00141 48 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 49 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 50 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 51 3S -0.00145 0.00253 0.00003 0.00004 0.00037 52 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 53 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 54 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 57 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 58 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 60 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 0.00000 0.00001 0.00001 71 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 72 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 73 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 0.00000 84 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 87 3S -0.00014 0.00001 0.00002 0.00013 0.00000 88 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 89 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 90 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00001 0.00011 0.00000 0.00006 0.00000 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 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 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 104 2S -0.00028 0.00022 0.00037 0.00108 0.00043 105 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 106 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 107 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 108 3S -0.00156 0.00064 0.00018 0.00073 0.00027 109 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 110 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 111 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 112 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 113 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 114 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 117 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 119 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 120 15 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 121 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 128 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 129 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 130 3PZ 0.00002 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.01370 0.32755 48 2PX 0.00000 0.00000 0.35515 49 2PY 0.00000 0.00000 0.00000 0.41443 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 51 3S -0.02917 0.19680 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 55 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 63 6 H 1S -0.00201 0.03151 0.01630 0.02419 0.05812 64 2S -0.00121 0.01248 0.01123 0.01527 0.03819 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 71 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 72 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 73 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 87 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 88 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 89 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 90 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 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 0.00003 -0.00008 0.00000 0.00002 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 100 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 105 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 108 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 109 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 110 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 111 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 112 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00014 0.00018 0.00002 0.00021 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 126 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 127 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 128 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 129 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 130 3PZ 0.00001 -0.00023 0.00000 -0.00044 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 162 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 163 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 51 52 53 54 55 51 3S 0.23666 52 3PX 0.00000 0.14683 53 3PY 0.00000 0.00000 0.05806 54 3PZ 0.00000 0.00000 0.00000 0.05819 55 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 63 6 H 1S 0.04222 0.00788 0.00986 0.02404 -0.00036 64 2S 0.03625 0.00865 0.00742 0.01857 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 67 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 68 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 69 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 70 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 71 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 72 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 73 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 74 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 81 2S 0.00014 0.00029 0.00024 0.00042 0.00000 82 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 83 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 84 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 85 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 86 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 87 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 88 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 89 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 90 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 91 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 92 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 93 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 98 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 99 11 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 100 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 104 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 105 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 106 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 107 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 108 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 109 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 110 3PY 0.00007 0.00010 0.00106 0.00000 0.00000 111 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 112 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 113 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 114 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 119 2S 0.00085 0.00129 0.00040 0.00019 0.00000 120 15 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 121 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 122 16 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 123 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 124 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 125 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 126 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 127 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 128 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 129 3PY -0.00122 0.00171 -0.00003 -0.00232 0.00000 130 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 131 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 132 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 133 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 135 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 138 2S 0.00032 0.00000 0.00031 0.00023 0.00000 139 18 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 140 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00000 0.00001 0.00000 143 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 145 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 146 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 147 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 148 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 149 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 150 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 158 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 159 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 160 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 161 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 162 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 163 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 164 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 165 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00018 0.00110 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00009 0.00000 0.00029 63 6 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00026 0.00061 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 0.00001 71 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 87 3S -0.00002 0.00006 0.00000 0.00002 0.00000 88 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 100 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 108 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 109 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 111 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 128 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 129 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11525 0.16429 63 6 H 1S -0.00001 -0.00090 0.21724 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05261 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 70 3S -0.00001 -0.00029 0.00000 0.00012 -0.03169 71 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00017 0.00000 73 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00228 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00156 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00066 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00298 86 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 87 3S 0.00000 0.00012 -0.00001 -0.00029 0.00022 88 3PX 0.00000 -0.00010 0.00003 0.00045 0.00000 89 3PY 0.00000 0.00017 0.00001 0.00014 -0.00027 90 3PZ 0.00001 0.00006 -0.00004 -0.00034 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00028 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 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 0.00001 0.00000 -0.00010 0.00025 99 11 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.00000 100 2S 0.00000 -0.00014 -0.00108 -0.00576 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 108 3S 0.00000 0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00003 0.00010 0.00127 0.00000 110 3PY 0.00000 -0.00001 0.00002 0.00016 0.00000 111 3PZ 0.00000 -0.00009 0.00012 0.00196 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 0.00001 0.00002 128 3PX 0.00010 0.00127 0.00000 -0.00003 0.00005 129 3PY 0.00002 0.00016 0.00000 -0.00001 0.00000 130 3PZ 0.00012 0.00196 0.00000 -0.00009 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 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 145 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00013 146 3S 0.00000 0.00019 0.00000 -0.00001 0.00037 147 3PX -0.00001 0.00014 0.00000 0.00000 -0.00205 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00079 149 3PZ -0.00002 0.00013 0.00000 -0.00001 -0.00126 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 151 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00014 0.00003 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 164 3PZ 0.00000 -0.00001 -0.00002 0.00013 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 -0.00001 0.00010 177 3PX 0.00001 0.00008 0.00001 0.00008 0.00029 178 3PY 0.00000 0.00005 0.00000 0.00005 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00009 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00008 0.00001 0.00008 -0.00001 66 67 68 69 70 66 2S 0.33257 67 2PX 0.00000 0.35371 68 2PY 0.00000 0.00000 0.42805 69 2PZ 0.00000 0.00000 0.00000 0.37250 70 3S 0.22153 0.00000 0.00000 0.00000 0.29971 71 3PX 0.00000 0.10357 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06761 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 74 4XX -0.00823 0.00000 0.00000 0.00000 -0.00569 75 4YY -0.00089 0.00000 0.00000 0.00000 -0.00013 76 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00315 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03690 0.00793 0.03846 0.05133 0.05109 81 2S 0.01879 0.00288 0.02289 0.03191 0.03020 82 9 C 1S -0.00066 0.00000 -0.00298 0.00000 0.00022 83 2S 0.01406 0.00000 0.04390 0.00000 0.00850 84 2PX 0.00000 0.01689 0.00000 0.00000 0.00000 85 2PY 0.04391 0.00000 0.10306 0.00000 0.03420 86 2PZ 0.00000 0.00000 0.00000 0.01345 0.00000 87 3S 0.00850 0.00000 0.03419 0.00000 -0.02067 88 3PX 0.00000 0.02495 0.00000 0.00000 0.00000 89 3PY 0.01059 0.00000 0.01765 0.00000 -0.00416 90 3PZ 0.00000 0.00000 0.00000 0.02001 0.00000 91 4XX -0.00058 0.00000 -0.00161 0.00000 -0.00086 92 4YY 0.00372 0.00000 0.00305 0.00000 0.00373 93 4ZZ -0.00072 0.00000 -0.00139 0.00000 -0.00221 94 4XY 0.00000 0.00216 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00021 -0.00002 -0.00048 0.00001 -0.00438 98 2S -0.00404 -0.00034 -0.00663 -0.00022 -0.01600 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00000 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00045 102 2S -0.00014 -0.00057 -0.00047 -0.00021 -0.00291 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 105 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 3S -0.00005 -0.00069 0.00006 -0.00003 -0.00107 109 3PX 0.00000 -0.00016 -0.00001 0.00000 -0.00024 110 3PY 0.00001 0.00000 -0.00002 0.00001 -0.00032 111 3PZ 0.00001 0.00003 0.00000 -0.00005 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 119 2S 0.00002 0.00008 -0.00003 -0.00002 0.00031 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00004 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00039 124 2PX -0.00002 -0.00009 0.00000 0.00000 -0.00103 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 127 3S -0.00057 -0.00076 -0.00002 -0.00003 -0.00286 128 3PX -0.00086 -0.00005 -0.00002 -0.00005 -0.00331 129 3PY 0.00001 0.00006 -0.00012 0.00000 0.00010 130 3PZ -0.00002 -0.00003 0.00000 -0.00015 -0.00013 131 4XX 0.00000 0.00002 0.00000 0.00000 0.00014 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00045 138 2S -0.00009 -0.00046 0.00000 0.00016 -0.00210 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 140 2S 0.00002 0.00011 0.00000 0.00001 0.00046 141 19 O 1S -0.00007 -0.00042 -0.00007 -0.00030 0.00133 142 2S 0.00123 0.00793 0.00179 0.00540 -0.02020 143 2PX 0.01163 0.01476 0.00636 0.01937 0.00349 144 2PY 0.00233 0.00492 -0.00073 0.00370 0.00289 145 2PZ 0.00563 0.02017 0.00360 0.00309 0.00684 146 3S -0.00405 0.00779 -0.00266 0.00959 -0.06295 147 3PX 0.02126 0.00872 0.00721 0.01956 0.00095 148 3PY 0.00710 0.00657 -0.00457 0.00651 0.00839 149 3PZ 0.01050 0.02145 0.00438 -0.00174 0.01609 150 4XX 0.00082 -0.00105 0.00079 0.00109 0.00153 151 4YY 0.00013 0.00047 0.00000 0.00044 0.00058 152 4ZZ 0.00024 0.00134 0.00049 -0.00045 0.00101 153 4XY 0.00081 0.00075 0.00022 0.00104 0.00017 154 4XZ 0.00148 0.00068 0.00040 0.00008 0.00042 155 4YZ 0.00045 0.00134 0.00014 0.00010 0.00017 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00200 158 2PX -0.00004 0.00007 -0.00016 -0.00005 -0.00074 159 2PY -0.00017 -0.00008 -0.00034 -0.00005 -0.00427 160 2PZ 0.00001 -0.00008 -0.00013 0.00003 0.00027 161 3S -0.00011 -0.00115 0.00120 -0.00084 0.01262 162 3PX -0.00090 0.00052 -0.00165 -0.00102 -0.00356 163 3PY -0.00335 -0.00153 -0.00361 -0.00042 -0.01640 164 3PZ 0.00029 -0.00155 -0.00159 -0.00018 0.00197 165 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00004 166 4YY -0.00003 -0.00001 -0.00006 0.00001 -0.00062 167 4ZZ 0.00000 0.00002 -0.00002 0.00000 -0.00011 168 4XY 0.00002 0.00002 0.00012 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00001 0.00006 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 172 2S -0.00017 -0.00052 -0.00020 0.00001 -0.00077 173 2PX -0.00050 -0.00057 -0.00023 -0.00040 -0.00349 174 2PY -0.00005 -0.00033 -0.00001 -0.00024 0.00049 175 2PZ -0.00019 -0.00046 -0.00005 0.00001 -0.00159 176 3S -0.00108 -0.00375 -0.00142 -0.00004 0.00114 177 3PX -0.00351 0.00031 -0.00101 -0.00346 -0.00871 178 3PY -0.00050 -0.00201 -0.00009 -0.00105 0.00058 179 3PZ -0.00101 -0.00140 -0.00016 0.00004 -0.00128 180 4XX 0.00003 0.00016 -0.00002 0.00008 -0.00025 181 4YY -0.00002 -0.00007 0.00000 -0.00003 -0.00017 182 4ZZ 0.00002 0.00010 -0.00001 0.00001 0.00033 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00002 184 4XZ 0.00002 0.00013 0.00001 0.00003 0.00006 185 4YZ 0.00000 0.00006 0.00000 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 187 2S -0.00004 0.00100 0.00005 -0.00012 -0.00222 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 189 2S 0.00018 0.00049 0.00002 0.00017 0.00178 71 72 73 74 75 71 3PX 0.12474 72 3PY 0.00000 0.05431 73 3PZ 0.00000 0.00000 0.08173 74 4XX 0.00000 0.00000 0.00000 0.00257 75 4YY 0.00000 0.00000 0.00000 -0.00022 0.00122 76 4ZZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00330 0.01136 0.02349 -0.00138 -0.00041 81 2S -0.00079 0.00771 0.02377 -0.00261 -0.00056 82 9 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00028 83 2S 0.00000 0.01059 0.00000 -0.00058 0.00372 84 2PX 0.02495 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01765 0.00000 -0.00161 0.00305 86 2PZ 0.00000 0.00000 0.02001 0.00000 0.00000 87 3S 0.00000 -0.00416 0.00000 -0.00086 0.00373 88 3PX 0.03516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00160 0.00000 -0.00173 0.00134 90 3PZ 0.00000 0.00000 0.02759 0.00000 0.00000 91 4XX 0.00000 -0.00173 0.00000 0.00004 -0.00004 92 4YY 0.00000 0.00134 0.00000 -0.00004 -0.00006 93 4ZZ 0.00000 -0.00081 0.00000 0.00000 -0.00004 94 4XY 0.00129 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 97 10 H 1S -0.00015 -0.00396 0.00001 0.00000 0.00001 98 2S -0.00044 -0.00968 0.00022 0.00021 -0.00032 99 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 100 2S 0.00007 0.00037 0.00002 0.00000 0.00000 101 12 H 1S -0.00066 0.00017 -0.00012 0.00000 0.00000 102 2S -0.00300 0.00034 -0.00089 -0.00003 0.00005 103 13 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S -0.00045 0.00004 -0.00001 0.00000 0.00000 105 2PX -0.00059 -0.00006 -0.00002 0.00000 0.00000 106 2PY -0.00004 -0.00001 -0.00001 0.00000 0.00000 107 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00000 108 3S -0.00499 0.00095 -0.00021 -0.00001 0.00000 109 3PX -0.00061 -0.00019 -0.00001 0.00002 -0.00001 110 3PY 0.00039 -0.00007 -0.00001 0.00000 0.00000 111 3PZ 0.00016 -0.00002 -0.00026 0.00000 0.00000 112 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 113 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00001 -0.00003 0.00000 0.00000 0.00000 119 2S 0.00085 -0.00059 -0.00014 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00029 0.00001 0.00002 0.00000 0.00000 122 16 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 123 2S -0.00054 -0.00001 -0.00004 0.00000 0.00000 124 2PX -0.00093 -0.00007 -0.00012 0.00001 0.00000 125 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 126 2PZ -0.00001 0.00000 -0.00009 0.00000 0.00000 127 3S -0.00325 -0.00007 -0.00021 0.00002 0.00000 128 3PX 0.00013 -0.00011 -0.00021 0.00011 0.00001 129 3PY 0.00014 -0.00044 0.00001 0.00000 0.00000 130 3PZ -0.00007 0.00000 -0.00061 0.00001 0.00000 131 4XX 0.00044 0.00001 0.00003 0.00000 0.00000 132 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00011 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 H 1S -0.00048 -0.00014 0.00009 0.00000 0.00000 138 2S -0.00172 -0.00058 0.00049 -0.00004 0.00000 139 18 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 140 2S 0.00124 0.00011 0.00012 0.00000 0.00000 141 19 O 1S 0.00029 -0.00027 0.00044 -0.00004 0.00000 142 2S -0.00428 0.00287 -0.00588 0.00111 -0.00019 143 2PX 0.00051 0.00069 0.00347 -0.00088 -0.00052 144 2PY -0.00129 0.00461 0.00029 0.00079 0.00017 145 2PZ 0.00776 0.00155 -0.00120 0.00394 -0.00025 146 3S -0.01156 0.00244 -0.01076 0.00123 -0.00005 147 3PX -0.00193 -0.00011 0.00196 -0.00176 -0.00162 148 3PY -0.00310 0.01104 0.00115 0.00111 -0.00053 149 3PZ 0.00886 0.00298 -0.00697 0.00637 -0.00071 150 4XX -0.00127 0.00052 0.00103 -0.00004 -0.00001 151 4YY -0.00036 -0.00023 0.00029 0.00008 -0.00004 152 4ZZ 0.00207 0.00016 -0.00055 0.00009 0.00000 153 4XY 0.00001 0.00020 0.00006 -0.00006 0.00000 154 4XZ 0.00000 0.00004 0.00005 -0.00001 -0.00003 155 4YZ 0.00020 0.00012 0.00001 0.00018 0.00000 156 20 O 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 157 2S 0.00009 0.00147 0.00035 0.00000 0.00000 158 2PX 0.00019 -0.00020 -0.00007 0.00000 0.00001 159 2PY 0.00105 -0.00423 0.00087 0.00000 0.00002 160 2PZ -0.00124 -0.00151 -0.00029 0.00000 0.00001 161 3S -0.00127 0.00962 -0.00039 -0.00004 0.00013 162 3PX -0.00142 0.00009 -0.00098 -0.00006 0.00010 163 3PY 0.00199 -0.01058 0.00302 -0.00001 0.00038 164 3PZ -0.00483 -0.00484 -0.00247 0.00005 0.00007 165 4XX -0.00009 -0.00019 0.00016 0.00000 0.00000 166 4YY 0.00005 -0.00056 0.00015 0.00000 0.00000 167 4ZZ 0.00011 -0.00017 -0.00006 0.00000 0.00000 168 4XY 0.00001 0.00010 0.00000 0.00000 0.00001 169 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 171 21 C 1S 0.00024 0.00007 -0.00002 0.00000 0.00000 172 2S -0.00343 -0.00115 0.00097 0.00004 -0.00001 173 2PX -0.00246 -0.00025 -0.00079 0.00014 -0.00003 174 2PY -0.00178 -0.00087 -0.00083 0.00003 0.00000 175 2PZ -0.00220 0.00017 0.00003 0.00005 -0.00001 176 3S -0.00718 -0.00271 0.00296 0.00005 -0.00010 177 3PX 0.00157 0.00029 -0.00415 0.00006 -0.00021 178 3PY -0.00176 0.00005 -0.00046 -0.00002 0.00003 179 3PZ -0.00325 -0.00026 -0.00045 0.00043 -0.00006 180 4XX 0.00049 0.00008 0.00008 -0.00001 0.00000 181 4YY -0.00061 0.00004 -0.00019 0.00000 0.00000 182 4ZZ 0.00059 -0.00007 0.00004 0.00000 0.00000 183 4XY -0.00015 -0.00008 -0.00007 0.00000 0.00000 184 4XZ 0.00008 -0.00003 0.00001 0.00002 0.00000 185 4YZ 0.00010 -0.00002 0.00000 0.00001 0.00000 186 22 H 1S 0.00032 0.00003 0.00001 0.00000 0.00000 187 2S 0.00603 0.00084 -0.00068 -0.00023 0.00000 188 23 H 1S 0.00022 -0.00007 0.00011 0.00000 0.00000 189 2S 0.00190 -0.00023 0.00034 0.00004 0.00001 76 77 78 79 80 76 4ZZ 0.00177 77 4XY 0.00000 0.00157 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00181 80 8 H 1S 0.00210 0.00064 0.00044 0.00359 0.21512 81 2S 0.00337 0.00014 0.00008 0.00064 0.10465 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00072 0.00000 0.00000 0.00000 -0.00021 84 2PX 0.00000 0.00216 0.00000 0.00000 -0.00002 85 2PY -0.00139 0.00000 0.00000 0.00000 -0.00048 86 2PZ 0.00000 0.00000 0.00000 0.00225 0.00001 87 3S -0.00221 0.00000 0.00000 0.00000 -0.00438 88 3PX 0.00000 0.00129 0.00000 0.00000 -0.00015 89 3PY -0.00081 0.00000 0.00000 0.00000 -0.00396 90 3PZ 0.00000 0.00000 0.00000 0.00098 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 98 2S 0.00033 0.00001 0.00001 0.00022 -0.00011 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 -0.00001 0.00000 0.00000 0.00001 -0.00013 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 110 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00001 0.00000 -0.00035 128 3PX -0.00002 0.00000 0.00000 0.00000 -0.00019 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00002 0.00000 0.00064 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 -0.00005 -0.00009 -0.00003 0.00000 142 2S 0.00021 0.00087 0.00166 0.00057 -0.00005 143 2PX 0.00162 0.00035 0.00279 0.00102 -0.00002 144 2PY 0.00032 0.00028 0.00123 0.00016 -0.00001 145 2PZ -0.00069 0.00138 0.00027 0.00003 -0.00014 146 3S 0.00061 0.00101 0.00119 0.00077 -0.00231 147 3PX 0.00391 -0.00001 0.00080 0.00057 0.00014 148 3PY 0.00066 0.00077 0.00085 0.00048 -0.00014 149 3PZ -0.00229 0.00089 -0.00001 0.00000 -0.00334 150 4XX 0.00005 0.00002 0.00001 -0.00002 0.00002 151 4YY 0.00003 0.00002 0.00010 0.00001 0.00000 152 4ZZ -0.00003 0.00002 -0.00002 -0.00001 0.00005 153 4XY 0.00004 0.00000 0.00011 -0.00003 0.00001 154 4XZ 0.00000 0.00003 0.00007 0.00000 0.00005 155 4YZ -0.00003 -0.00002 0.00002 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S -0.00001 -0.00002 -0.00004 0.00002 0.00001 162 3PX 0.00010 0.00006 0.00000 0.00008 0.00002 163 3PY -0.00004 0.00008 -0.00004 0.00013 0.00003 164 3PZ -0.00003 0.00006 0.00000 -0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00003 0.00007 0.00008 0.00005 0.00000 174 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 175 2PZ 0.00001 0.00002 0.00002 0.00001 0.00000 176 3S 0.00006 0.00006 -0.00004 0.00007 0.00014 177 3PX 0.00050 0.00013 0.00005 0.00004 0.00027 178 3PY -0.00001 -0.00008 -0.00009 -0.00004 0.00014 179 3PZ -0.00011 0.00001 0.00000 0.00000 -0.00003 180 4XX 0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 187 2S 0.00009 0.00002 0.00001 -0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00001 81 82 83 84 85 81 2S 0.14252 82 9 C 1S 0.00025 2.05261 83 2S -0.00404 -0.01388 0.33256 84 2PX -0.00034 0.00000 0.00000 0.35371 85 2PY -0.00663 0.00000 0.00000 0.00000 0.42805 86 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 87 3S -0.01600 -0.03169 0.22154 0.00000 0.00000 88 3PX -0.00044 0.00000 0.00000 0.10357 0.00000 89 3PY -0.00968 0.00000 0.00000 0.00000 0.06761 90 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00021 -0.00098 -0.00823 0.00000 0.00000 92 4YY -0.00032 -0.00136 -0.00089 0.00000 0.00000 93 4ZZ 0.00033 -0.00119 -0.00395 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00011 -0.00228 0.03690 0.00793 0.03847 98 2S -0.00002 -0.00156 0.01878 0.00288 0.02290 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00004 0.00001 -0.00014 -0.00057 -0.00047 101 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00021 0.00000 0.00001 0.00000 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00000 -0.00003 0.00000 105 2PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 106 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 108 3S 0.00065 0.00002 -0.00057 -0.00076 -0.00002 109 3PX -0.00022 0.00005 -0.00086 -0.00006 -0.00002 110 3PY -0.00004 0.00000 0.00001 0.00006 -0.00012 111 3PZ -0.00021 0.00000 -0.00002 -0.00003 0.00000 112 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 119 2S -0.00048 0.00000 -0.00009 -0.00046 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00002 0.00011 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00012 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 127 3S -0.00165 0.00000 -0.00005 -0.00069 0.00006 128 3PX 0.00045 0.00000 0.00000 -0.00016 -0.00001 129 3PY 0.00004 0.00000 0.00001 0.00000 -0.00002 130 3PZ -0.00017 0.00000 0.00001 0.00003 0.00000 131 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 138 2S 0.00646 0.00000 0.00002 0.00008 -0.00003 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00027 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 142 2S -0.00188 0.00000 -0.00003 -0.00003 -0.00007 143 2PX -0.00014 0.00000 -0.00004 0.00007 -0.00016 144 2PY -0.00015 0.00000 -0.00017 -0.00008 -0.00034 145 2PZ -0.00395 0.00000 0.00001 -0.00008 -0.00013 146 3S -0.01051 -0.00001 -0.00011 -0.00115 0.00120 147 3PX 0.00252 0.00003 -0.00090 0.00052 -0.00165 148 3PY -0.00045 0.00012 -0.00335 -0.00153 -0.00361 149 3PZ -0.01531 -0.00001 0.00029 -0.00155 -0.00159 150 4XX 0.00006 0.00000 0.00000 -0.00001 -0.00004 151 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00006 152 4ZZ 0.00026 0.00000 0.00000 0.00002 -0.00002 153 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 154 4XZ 0.00006 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00004 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 157 2S 0.00002 -0.00002 0.00123 0.00793 0.00179 158 2PX 0.00009 -0.00023 0.01163 0.01476 0.00636 159 2PY 0.00014 -0.00005 0.00233 0.00492 -0.00073 160 2PZ -0.00001 -0.00013 0.00563 0.02017 0.00360 161 3S -0.00002 0.00037 -0.00405 0.00779 -0.00266 162 3PX 0.00085 -0.00205 0.02126 0.00872 0.00721 163 3PY 0.00113 -0.00079 0.00710 0.00656 -0.00457 164 3PZ -0.00016 -0.00126 0.01050 0.02146 0.00438 165 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 166 4YY 0.00002 -0.00001 0.00013 0.00047 0.00000 167 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 168 4XY 0.00000 -0.00007 0.00081 0.00074 0.00022 169 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 170 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00019 0.00000 -0.00017 -0.00052 -0.00020 173 2PX 0.00031 0.00000 -0.00050 -0.00057 -0.00023 174 2PY 0.00014 0.00000 -0.00005 -0.00033 -0.00001 175 2PZ 0.00020 0.00000 -0.00019 -0.00046 -0.00005 176 3S 0.00130 0.00010 -0.00108 -0.00375 -0.00142 177 3PX 0.00224 0.00029 -0.00351 0.00031 -0.00101 178 3PY 0.00069 0.00003 -0.00050 -0.00201 -0.00009 179 3PZ -0.00005 0.00009 -0.00101 -0.00139 -0.00016 180 4XX 0.00003 0.00000 0.00003 0.00016 -0.00002 181 4YY 0.00000 0.00000 -0.00002 -0.00007 0.00000 182 4ZZ -0.00003 0.00000 0.00002 0.00010 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 184 4XZ -0.00002 0.00000 0.00002 0.00013 0.00001 185 4YZ -0.00001 0.00000 0.00000 0.00006 0.00000 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00068 0.00000 -0.00004 0.00100 0.00005 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00030 -0.00001 0.00018 0.00049 0.00002 86 87 88 89 90 86 2PZ 0.37249 87 3S 0.00000 0.29974 88 3PX 0.00000 0.00000 0.12473 89 3PY 0.00000 0.00000 0.00000 0.05430 90 3PZ 0.08662 0.00000 0.00000 0.00000 0.08173 91 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 98 2S 0.03191 0.03020 -0.00079 0.00772 0.02377 99 11 H 1S 0.00000 -0.00045 -0.00066 0.00017 -0.00012 100 2S -0.00021 -0.00292 -0.00300 0.00034 -0.00089 101 12 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 102 2S 0.00000 0.00040 0.00007 0.00037 0.00002 103 13 C 1S 0.00000 0.00001 0.00004 0.00000 0.00000 104 2S 0.00000 -0.00039 -0.00054 -0.00001 -0.00004 105 2PX 0.00000 -0.00103 -0.00093 -0.00007 -0.00012 106 2PY 0.00000 0.00001 -0.00001 -0.00005 0.00000 107 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00009 108 3S -0.00003 -0.00286 -0.00326 -0.00007 -0.00021 109 3PX -0.00005 -0.00331 0.00013 -0.00011 -0.00021 110 3PY 0.00000 0.00010 0.00014 -0.00044 0.00001 111 3PZ -0.00015 -0.00013 -0.00007 0.00000 -0.00061 112 4XX 0.00000 0.00014 0.00044 0.00001 0.00003 113 4YY 0.00000 -0.00001 -0.00009 0.00000 0.00000 114 4ZZ 0.00000 -0.00003 -0.00011 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00045 -0.00048 -0.00014 0.00009 119 2S 0.00016 -0.00210 -0.00172 -0.00058 0.00049 120 15 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 121 2S 0.00001 0.00046 0.00124 0.00011 0.00012 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00006 -0.00045 0.00004 -0.00001 124 2PX 0.00000 -0.00015 -0.00059 -0.00006 -0.00002 125 2PY 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 126 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 127 3S -0.00003 -0.00107 -0.00499 0.00095 -0.00021 128 3PX 0.00000 -0.00024 -0.00060 -0.00019 -0.00001 129 3PY 0.00001 -0.00032 0.00039 -0.00007 -0.00001 130 3PZ -0.00005 0.00008 0.00016 -0.00002 -0.00026 131 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 H 1S 0.00000 0.00002 0.00001 -0.00003 0.00000 138 2S -0.00002 0.00031 0.00085 -0.00059 -0.00014 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00004 0.00029 0.00001 0.00002 141 19 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 142 2S -0.00003 0.00200 0.00009 0.00147 0.00034 143 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 144 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 145 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 146 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 147 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 148 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00303 149 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 150 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 151 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 152 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 153 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 156 20 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 157 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 158 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 159 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 160 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 161 3S 0.00958 -0.06296 -0.01156 0.00244 -0.01076 162 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 163 3PY 0.00651 0.00839 -0.00310 0.01104 0.00114 164 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 165 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 166 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 167 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 168 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 169 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 170 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 171 21 C 1S 0.00000 0.00007 0.00024 0.00007 -0.00002 172 2S 0.00001 -0.00077 -0.00343 -0.00115 0.00097 173 2PX -0.00040 -0.00349 -0.00246 -0.00025 -0.00079 174 2PY -0.00024 0.00049 -0.00178 -0.00087 -0.00083 175 2PZ 0.00001 -0.00159 -0.00220 0.00017 0.00003 176 3S -0.00004 0.00114 -0.00718 -0.00271 0.00295 177 3PX -0.00346 -0.00871 0.00157 0.00029 -0.00415 178 3PY -0.00105 0.00058 -0.00176 0.00005 -0.00046 179 3PZ 0.00004 -0.00128 -0.00325 -0.00026 -0.00045 180 4XX 0.00008 -0.00025 0.00049 0.00008 0.00008 181 4YY -0.00003 -0.00017 -0.00061 0.00004 -0.00019 182 4ZZ 0.00001 0.00033 0.00059 -0.00007 0.00004 183 4XY 0.00002 0.00002 -0.00015 -0.00008 -0.00007 184 4XZ 0.00003 0.00006 0.00008 -0.00003 0.00001 185 4YZ 0.00000 0.00002 0.00010 -0.00002 0.00000 186 22 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 187 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 188 23 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 189 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00022 0.00122 93 4ZZ -0.00017 -0.00012 0.00177 94 4XY 0.00000 0.00000 0.00000 0.00157 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 98 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00005 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 0.00001 0.00000 0.00001 109 3PX 0.00011 0.00001 -0.00002 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00004 0.00000 0.00002 0.00000 0.00002 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00001 -0.00001 0.00000 128 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 146 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 147 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 148 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 149 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 156 20 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 157 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 158 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 159 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 160 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 161 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 162 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 163 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 164 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 165 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 166 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 167 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 168 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 169 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 170 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 -0.00001 0.00001 0.00002 0.00001 173 2PX 0.00014 -0.00003 0.00003 0.00007 0.00008 174 2PY 0.00003 0.00000 0.00001 0.00000 -0.00001 175 2PZ 0.00005 -0.00001 0.00001 0.00002 0.00002 176 3S 0.00005 -0.00010 0.00006 0.00006 -0.00004 177 3PX 0.00006 -0.00021 0.00050 0.00013 0.00005 178 3PY -0.00002 0.00003 -0.00001 -0.00008 -0.00009 179 3PZ 0.00043 -0.00006 -0.00011 0.00001 0.00000 180 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 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 0.00001 184 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00023 0.00000 0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.00359 0.21512 98 2S 0.00064 0.10465 0.14253 99 11 H 1S 0.00000 0.00000 -0.00007 0.21689 100 2S 0.00001 -0.00013 0.00021 0.11507 0.16312 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 -0.00012 -0.00012 -0.00247 105 2PX 0.00000 -0.00001 0.00003 -0.00015 -0.00265 106 2PY 0.00000 0.00000 0.00002 -0.00028 -0.00439 107 2PZ 0.00000 0.00000 0.00017 -0.00011 -0.00188 108 3S 0.00000 -0.00035 -0.00165 -0.00433 -0.01673 109 3PX 0.00000 -0.00019 0.00045 -0.00193 -0.00635 110 3PY 0.00000 -0.00006 0.00004 -0.00115 -0.00515 111 3PZ 0.00000 -0.00020 -0.00017 -0.00145 -0.00463 112 4XX 0.00000 0.00000 -0.00009 0.00000 -0.00017 113 4YY 0.00000 0.00000 0.00001 0.00004 0.00064 114 4ZZ 0.00000 0.00000 0.00005 -0.00001 -0.00018 115 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 117 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 118 14 H 1S 0.00000 0.00000 0.00081 -0.00001 -0.00029 119 2S 0.00000 0.00064 0.00646 -0.00039 -0.00053 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 121 2S 0.00000 0.00000 -0.00027 -0.00016 -0.00027 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00002 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00028 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 127 3S 0.00000 0.00002 0.00065 0.00008 0.00133 128 3PX 0.00000 -0.00002 -0.00022 0.00000 0.00008 129 3PY 0.00000 0.00000 -0.00004 0.00023 0.00299 130 3PZ 0.00000 -0.00001 -0.00021 0.00000 0.00013 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 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00048 0.00000 -0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 0.00000 0.00000 143 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 147 3PX 0.00008 0.00002 0.00085 0.00000 -0.00001 148 3PY 0.00013 0.00003 0.00113 0.00000 0.00000 149 3PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00003 0.00000 0.00013 0.00000 0.00000 157 2S 0.00057 -0.00005 -0.00188 0.00000 0.00004 158 2PX 0.00102 -0.00002 -0.00014 0.00000 0.00000 159 2PY 0.00016 -0.00001 -0.00015 0.00000 0.00004 160 2PZ 0.00003 -0.00014 -0.00395 0.00000 0.00000 161 3S 0.00077 -0.00231 -0.01051 -0.00001 0.00036 162 3PX 0.00057 0.00014 0.00252 -0.00001 0.00001 163 3PY 0.00048 -0.00014 -0.00045 0.00000 0.00025 164 3PZ 0.00000 -0.00334 -0.01531 0.00000 0.00003 165 4XX -0.00002 0.00002 0.00006 0.00000 -0.00001 166 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 167 4ZZ -0.00001 0.00005 0.00026 0.00000 0.00000 168 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00005 0.00006 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00019 0.00000 0.00000 173 2PX 0.00005 0.00000 0.00031 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 175 2PZ 0.00001 0.00000 0.00020 0.00000 0.00000 176 3S 0.00007 0.00014 0.00130 0.00000 -0.00001 177 3PX 0.00004 0.00027 0.00224 0.00000 -0.00002 178 3PY -0.00004 0.00014 0.00069 0.00000 -0.00003 179 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 187 2S -0.00001 0.00002 0.00069 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00030 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16312 103 13 C 1S 0.00000 0.00000 2.05093 104 2S 0.00000 0.00006 -0.01173 0.30675 105 2PX 0.00000 0.00002 0.00000 0.00000 0.39946 106 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 108 3S 0.00008 0.00133 -0.03468 0.23023 0.00000 109 3PX 0.00000 0.00008 0.00000 0.00000 0.10534 110 3PY 0.00023 0.00299 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00136 -0.00117 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00373 0.00000 114 4ZZ 0.00000 0.00000 -0.00136 -0.00110 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00165 0.02726 0.00378 119 2S 0.00000 -0.00016 -0.00051 0.00973 0.00277 120 15 H 1S 0.00000 0.00000 -0.00167 0.02754 0.08143 121 2S 0.00000 -0.00010 -0.00062 0.01033 0.05295 122 16 C 1S 0.00000 0.00017 0.00000 -0.00013 0.00000 123 2S -0.00012 -0.00247 -0.00013 0.00357 0.00000 124 2PX -0.00015 -0.00265 0.00000 0.00000 0.00014 125 2PY -0.00028 -0.00439 -0.00105 0.02296 0.00000 126 2PZ -0.00011 -0.00188 0.00000 0.00000 0.00000 127 3S -0.00433 -0.01673 0.00033 0.00284 0.00000 128 3PX -0.00193 -0.00635 0.00000 0.00000 -0.00174 129 3PY -0.00115 -0.00515 -0.00140 0.02012 0.00000 130 3PZ -0.00145 -0.00463 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00017 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00064 -0.00011 0.00253 0.00000 133 4ZZ -0.00001 -0.00018 0.00000 -0.00022 0.00000 134 4XY 0.00002 0.00005 0.00000 0.00000 0.00109 135 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 136 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00029 0.00000 -0.00011 -0.00001 138 2S -0.00039 -0.00053 0.00010 -0.00181 -0.00019 139 18 H 1S 0.00000 -0.00010 0.00000 -0.00013 -0.00014 140 2S -0.00016 -0.00027 0.00014 -0.00231 -0.00158 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00036 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00000 0.40015 108 3S 0.00000 0.00000 0.31662 109 3PX 0.00000 0.00000 0.00000 0.08894 110 3PY 0.09958 0.00000 0.00000 0.00000 0.08740 111 3PZ 0.00000 0.10200 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00038 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00091 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01178 0.08206 0.02945 0.00216 0.00757 119 2S 0.00736 0.05512 -0.00242 0.00260 0.00718 120 15 H 1S 0.00963 0.00595 0.03249 0.05357 0.00702 121 2S 0.00575 0.00400 0.00684 0.05341 0.00609 122 16 C 1S -0.00105 0.00000 0.00033 0.00000 -0.00140 123 2S 0.02296 0.00000 0.00284 0.00000 0.02012 124 2PX 0.00000 0.00000 0.00000 -0.00174 0.00000 125 2PY 0.07743 0.00000 0.02725 0.00000 0.03429 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.02725 0.00000 -0.01130 0.00000 0.01588 128 3PX 0.00000 0.00000 0.00000 -0.00450 0.00000 129 3PY 0.03429 0.00000 0.01588 0.00000 0.01485 130 3PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 131 4XX -0.00059 0.00000 -0.00138 0.00000 -0.00137 132 4YY 0.00253 0.00000 0.00379 0.00000 0.00190 133 4ZZ -0.00062 0.00000 -0.00065 0.00000 -0.00137 134 4XY 0.00000 0.00000 0.00000 0.00077 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 137 17 H 1S -0.00033 -0.00012 -0.00129 -0.00003 -0.00262 138 2S -0.00489 -0.00166 -0.00249 -0.00029 -0.00791 139 18 H 1S -0.00033 -0.00001 -0.00222 -0.00148 -0.00193 140 2S -0.00474 -0.00023 -0.00949 -0.00415 -0.00662 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00013 0.00001 162 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 163 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 164 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 177 3PX 0.00000 0.00000 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 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00000 0.00161 113 4YY 0.00000 -0.00013 0.00123 114 4ZZ 0.00000 -0.00022 -0.00010 0.00156 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.05194 -0.00099 -0.00081 0.00520 0.00006 119 2S 0.05288 -0.00306 -0.00121 0.00568 0.00002 120 15 H 1S 0.00302 0.00518 -0.00087 -0.00094 0.00172 121 2S 0.00313 0.00547 -0.00158 -0.00261 0.00038 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00253 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00109 125 2PY 0.00000 -0.00059 0.00253 -0.00062 0.00000 126 2PZ -0.00119 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00138 0.00379 -0.00065 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00077 129 3PY 0.00000 -0.00137 0.00190 -0.00137 0.00000 130 3PZ -0.00302 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00071 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00133 0.00000 0.00002 0.00000 0.00000 138 2S -0.00417 0.00024 -0.00015 -0.00007 0.00002 139 18 H 1S -0.00002 -0.00001 0.00003 0.00000 0.00006 140 2S -0.00039 -0.00008 -0.00005 0.00021 0.00029 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00065 117 4YZ 0.00000 0.00095 118 14 H 1S 0.00045 0.00199 0.21677 119 2S 0.00009 0.00044 0.11803 0.17241 120 15 H 1S 0.00078 0.00010 -0.00052 -0.00875 0.21519 121 2S 0.00015 0.00003 -0.00805 -0.02613 0.11332 122 16 C 1S 0.00000 0.00000 0.00000 0.00010 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00182 -0.00013 124 2PX 0.00000 0.00000 -0.00001 -0.00019 -0.00014 125 2PY 0.00000 0.00000 -0.00033 -0.00489 -0.00033 126 2PZ 0.00000 0.00109 -0.00012 -0.00166 -0.00001 127 3S 0.00000 0.00000 -0.00129 -0.00249 -0.00222 128 3PX 0.00000 0.00000 -0.00003 -0.00029 -0.00148 129 3PY 0.00000 0.00000 -0.00262 -0.00791 -0.00193 130 3PZ 0.00000 0.00071 -0.00133 -0.00417 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00024 -0.00001 132 4YY 0.00000 0.00000 0.00002 -0.00015 0.00003 133 4ZZ 0.00000 0.00000 0.00000 -0.00007 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00002 0.00006 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00015 0.00006 0.00030 0.00001 137 17 H 1S 0.00000 0.00006 -0.00004 -0.00166 0.00000 138 2S 0.00000 0.00030 -0.00166 -0.00812 0.00043 139 18 H 1S 0.00000 0.00001 0.00000 0.00043 -0.00005 140 2S 0.00000 0.00003 0.00037 0.00391 -0.00190 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00005 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00014 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.15964 122 16 C 1S 0.00014 2.05093 123 2S -0.00231 -0.01173 0.30675 124 2PX -0.00158 0.00000 0.00000 0.39946 125 2PY -0.00474 0.00000 0.00000 0.00000 0.38112 126 2PZ -0.00023 0.00000 0.00000 0.00000 0.00000 127 3S -0.00949 -0.03468 0.23023 0.00000 0.00000 128 3PX -0.00415 0.00000 0.00000 0.10534 0.00000 129 3PY -0.00662 0.00000 0.00000 0.00000 0.09958 130 3PZ -0.00039 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00008 -0.00136 -0.00117 0.00000 0.00000 132 4YY -0.00005 -0.00123 -0.00373 0.00000 0.00000 133 4ZZ 0.00021 -0.00136 -0.00110 0.00000 0.00000 134 4XY 0.00029 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00037 -0.00165 0.02726 0.00378 0.01178 138 2S 0.00391 -0.00051 0.00973 0.00277 0.00736 139 18 H 1S -0.00190 -0.00167 0.02754 0.08144 0.00962 140 2S -0.00682 -0.00062 0.01033 0.05295 0.00575 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.00000 0.31661 128 3PX 0.00000 0.00000 0.08894 129 3PY 0.00000 0.00000 0.00000 0.08740 130 3PZ 0.10200 0.00000 0.00000 0.00000 0.08364 131 4XX 0.00000 0.00038 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00091 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 H 1S 0.08206 0.02945 0.00216 0.00756 0.05194 138 2S 0.05512 -0.00242 0.00260 0.00717 0.05288 139 18 H 1S 0.00595 0.03249 0.05358 0.00702 0.00302 140 2S 0.00400 0.00684 0.05341 0.00608 0.00313 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00003 0.00013 0.00001 0.00000 147 3PX 0.00000 0.00014 0.00000 0.00002 0.00006 148 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 149 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00000 0.00001 0.00000 162 3PX 0.00000 0.00007 0.00002 0.00002 0.00001 163 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00013 0.00123 133 4ZZ -0.00022 -0.00010 0.00156 134 4XY 0.00000 0.00000 0.00000 0.00089 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 138 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 139 18 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 140 2S 0.00547 -0.00159 -0.00261 0.00038 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00199 0.21677 138 2S 0.00044 0.11803 0.17240 139 18 H 1S 0.00010 -0.00052 -0.00875 0.21519 140 2S 0.00003 -0.00805 -0.02613 0.11332 0.15965 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00005 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00014 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.04155 0.50274 143 2PX 0.00000 0.00000 0.61891 144 2PY 0.00000 0.00000 0.00000 0.66750 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.74389 146 3S -0.04121 0.45390 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 150 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 152 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 162 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 163 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01956 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00264 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00080 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 146 147 148 149 150 146 3S 0.76068 147 3PX 0.00000 0.23555 148 3PY 0.00000 0.00000 0.27450 149 3PZ 0.00000 0.00000 0.00000 0.33563 150 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 151 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 157 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 158 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 159 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 161 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 162 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 163 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 164 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 165 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00370 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00360 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00044 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00010 0.00115 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00055 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 163 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.04155 0.50274 158 2PX 0.00000 0.00000 0.61891 159 2PY 0.00000 0.00000 0.00000 0.66749 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 161 3S -0.04121 0.45391 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 165 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 167 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00240 175 2PZ -0.00003 0.00060 0.00094 0.00264 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00080 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00062 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00020 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76071 162 3PX 0.00000 0.23555 163 3PY 0.00000 0.00000 0.27450 164 3PZ 0.00000 0.00000 0.00000 0.33564 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01949 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02319 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02469 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01726 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46073 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 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 -0.00180 0.03145 0.06347 0.00000 0.03568 187 2S -0.00075 0.01103 0.03861 0.00000 0.02492 188 23 H 1S -0.00195 0.03454 0.00451 0.00000 0.09810 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 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 0.04236 0.02813 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04426 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21157 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04312 0.11188 0.15546 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60225 19 2PY 0.72574 20 2PZ 0.69719 21 3S 0.58678 22 3PX 0.33973 23 3PY 0.24542 24 3PZ 0.24617 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24544 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60645 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48906 71 3PX 0.27374 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75458 86 2PZ 0.64391 87 3S 0.48907 88 3PX 0.27374 89 3PY 0.17608 90 3PZ 0.24779 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27243 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58577 128 3PX 0.31163 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00535 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90461 144 2PY 0.96625 145 2PZ 1.04403 146 3S 1.01130 147 3PX 0.48631 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90460 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01132 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67630 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44897 177 3PX 0.18878 178 3PY 0.10122 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863717 0.567574 -0.040450 0.513834 0.366953 -0.050069 2 C 0.567574 4.996729 -0.023077 -0.040454 -0.049076 0.005863 3 C -0.040450 -0.023077 4.996760 0.567558 0.005863 -0.049076 4 C 0.513834 -0.040454 0.567558 4.863748 -0.050070 0.366954 5 H 0.366953 -0.049076 0.005863 -0.050070 0.612033 -0.007056 6 H -0.050069 0.005863 -0.049076 0.366954 -0.007056 0.612030 7 C -0.014269 0.108661 -0.005099 -0.027139 0.000047 0.000247 8 H -0.000242 -0.025381 0.001566 0.001155 -0.000105 0.000012 9 C -0.027133 -0.005093 0.108680 -0.014284 0.000247 0.000046 10 H 0.001155 0.001566 -0.025392 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030117 -0.035091 0.371235 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037710 0.003490 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034288 -0.005806 -0.000002 -0.000064 16 C -0.024797 0.371243 -0.035090 -0.030117 0.005622 -0.000116 17 H 0.003489 -0.037706 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034292 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001625 -0.020435 -0.000063 0.002495 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020445 0.001625 -0.000013 0.000455 21 C 0.002093 0.001061 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000027 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014269 -0.000242 -0.027133 0.001155 0.007059 -0.038390 2 C 0.108661 -0.025381 -0.005093 0.001566 0.000197 0.361728 3 C -0.005099 0.001566 0.108680 -0.025392 0.361728 0.000197 4 C -0.027139 0.001155 -0.014284 -0.000241 -0.038390 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925815 0.363412 0.511387 -0.045551 0.000945 -0.008923 8 H 0.363412 0.566947 -0.045552 -0.000241 -0.000045 0.000007 9 C 0.511387 -0.045552 4.925852 0.363408 -0.008928 0.000944 10 H -0.045551 -0.000241 0.363408 0.566961 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008928 0.000006 0.610153 -0.000003 12 H -0.008923 0.000007 0.000944 -0.000045 -0.000003 0.610155 13 C -0.008677 0.000177 -0.016337 -0.002067 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005289 0.007914 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016323 -0.002065 -0.008675 0.000177 0.005215 -0.053192 17 H -0.005288 0.007911 0.000464 -0.000511 -0.000165 -0.001212 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232657 -0.034868 -0.040900 0.002095 -0.000014 0.000694 20 O -0.040899 0.002095 0.232643 -0.034866 0.000695 -0.000014 21 C -0.062517 0.005511 -0.062516 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005087 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 2 C -0.035091 0.001629 0.002205 0.371243 -0.037706 -0.034292 3 C 0.371235 -0.037710 -0.034288 -0.035090 0.001629 0.002205 4 C -0.024795 0.003490 -0.005806 -0.030117 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016323 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002065 0.007911 -0.000275 9 C -0.016337 -0.005289 0.002107 -0.008675 0.000464 0.000388 10 H -0.002067 0.007914 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001212 -0.000542 13 C 5.075094 0.356909 0.368642 0.329146 -0.028743 -0.035155 14 H 0.356909 0.625248 -0.043449 -0.028745 -0.011487 0.004711 15 H 0.368642 -0.043449 0.601469 -0.035153 0.004711 -0.010679 16 C 0.329146 -0.028745 -0.035153 5.075075 0.356911 0.368645 17 H -0.028743 -0.011487 0.004711 0.356911 0.625242 -0.043450 18 H -0.035155 0.004711 -0.010679 0.368645 -0.043450 0.601472 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002493 0.002093 0.000173 -0.000026 2 C -0.020435 -0.000063 0.001061 -0.000104 0.000223 3 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 4 C 0.002495 0.001625 0.002094 0.000173 -0.000027 5 H 0.000454 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232657 -0.040899 -0.062517 0.005054 0.005087 8 H -0.034868 0.002095 0.005511 0.000722 -0.000316 9 C -0.040900 0.232643 -0.062516 0.005053 0.005086 10 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198847 -0.046021 0.265676 -0.050479 -0.034076 20 O -0.046021 8.198891 0.265669 -0.050475 -0.034077 21 C 0.265676 0.265669 4.653408 0.344921 0.370049 22 H -0.050479 -0.050475 0.344921 0.685967 -0.067640 23 H -0.034076 -0.034077 0.370049 -0.067640 0.603053 Mulliken charges: 1 1 C -0.101591 2 C -0.147907 3 C -0.147912 4 C -0.101588 5 H 0.123300 6 H 0.123300 7 C 0.078415 8 H 0.160069 9 C 0.078401 10 H 0.160068 11 H 0.124728 12 H 0.124723 13 C -0.278292 14 H 0.127344 15 H 0.149028 16 C -0.278301 17 H 0.127347 18 H 0.149029 19 O -0.478327 20 O -0.478347 21 C 0.207921 22 H 0.126009 23 H 0.152583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021709 2 C -0.023184 3 C -0.023183 4 C 0.021712 7 C 0.238484 9 C 0.238469 13 C -0.001920 16 C -0.001924 19 O -0.478327 20 O -0.478347 21 C 0.486512 APT charges: 1 1 C -0.068025 2 C 0.096354 3 C 0.096375 4 C -0.068078 5 H 0.007986 6 H 0.007989 7 C 0.311555 8 H 0.010277 9 C 0.311520 10 H 0.010280 11 H -0.023341 12 H -0.023348 13 C 0.094286 14 H -0.045913 15 H -0.051913 16 C 0.094281 17 H -0.045909 18 H -0.051914 19 O -0.647158 20 O -0.647124 21 C 0.812953 22 H -0.128401 23 H -0.052732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060039 2 C 0.073006 3 C 0.073034 4 C -0.060089 7 C 0.321832 9 C 0.321800 13 C -0.003540 16 C -0.003542 19 O -0.647158 20 O -0.647124 21 C 0.631820 Electronic spatial extent (au): = 1485.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3029 ZZ= -62.1438 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8574 XY= 0.0002 XZ= -2.8237 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7724 YYY= 0.0000 ZZZ= -0.9013 XYY= 4.0793 XXY= -0.0010 XXZ= 0.4492 XZZ= -11.0201 YZZ= -0.0010 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9180 YYYY= -453.5178 ZZZZ= -374.8180 XXXY= 0.0044 XXXZ= -18.8632 YYYX= -0.0013 YYYZ= -0.0001 ZZZX= -10.3951 ZZZY= 0.0011 XXYY= -281.2266 XXZZ= -255.2303 YYZZ= -134.5005 XXYZ= -0.0005 YYXZ= -1.1858 ZZXY= -0.0001 N-N= 6.491438092247D+02 E-N=-2.463395383928D+03 KE= 4.958692767220D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026249 2 O -19.168142 29.026370 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891295 9 O -10.184984 15.885121 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290462 13 O -1.006403 2.783781 14 O -0.830584 1.393774 15 O -0.761097 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871424 19 O -0.607847 1.695998 20 O -0.606734 1.505882 21 O -0.585296 1.405903 22 O -0.528808 1.344200 23 O -0.500670 1.235687 24 O -0.494694 0.988511 25 O -0.470844 1.372461 26 O -0.453093 1.129666 27 O -0.451444 1.558066 28 O -0.439883 1.455844 29 O -0.408474 1.373779 30 O -0.397520 1.222883 31 O -0.388483 1.335105 32 O -0.379528 1.738209 33 O -0.362685 1.577605 34 O -0.351211 2.029898 35 O -0.345825 1.372110 36 O -0.328492 2.080055 37 O -0.322521 1.474924 38 O -0.317249 1.376132 39 O -0.274650 1.485722 40 O -0.196484 1.364428 41 O -0.190520 1.731241 42 V -0.004622 1.485919 43 V 0.015430 1.609512 44 V 0.081001 0.915252 45 V 0.109307 1.687692 46 V 0.112674 1.183790 47 V 0.119657 0.934098 48 V 0.130575 1.027768 49 V 0.133831 1.168465 50 V 0.145670 1.769735 51 V 0.154505 1.476338 52 V 0.169648 1.340549 53 V 0.171648 1.166166 54 V 0.175193 1.480499 55 V 0.180018 1.673861 56 V 0.197235 1.280023 57 V 0.202998 1.210225 58 V 0.212514 2.247436 59 V 0.242896 1.377340 60 V 0.243184 1.426403 61 V 0.247893 1.298394 62 V 0.305768 1.659871 63 V 0.317431 1.461578 64 V 0.328667 1.784510 65 V 0.375846 2.420463 66 V 0.435524 1.974848 67 V 0.470782 1.836077 68 V 0.482679 1.849496 69 V 0.487323 1.723694 70 V 0.505737 1.943711 71 V 0.530411 2.088567 72 V 0.534105 2.109262 73 V 0.546824 2.682787 74 V 0.570173 2.010561 75 V 0.573646 2.105224 76 V 0.582493 1.892958 77 V 0.582917 2.333070 78 V 0.605969 2.037503 79 V 0.626452 1.941506 80 V 0.646686 2.544737 81 V 0.651717 2.585722 82 V 0.680281 2.396441 83 V 0.691771 2.207398 84 V 0.725480 2.419989 85 V 0.738151 2.502923 86 V 0.747079 2.102211 87 V 0.763054 2.595445 88 V 0.804861 2.689980 89 V 0.813011 2.493204 90 V 0.824742 2.636343 91 V 0.835674 2.550308 92 V 0.847821 2.543932 93 V 0.849115 2.717505 94 V 0.859127 2.467521 95 V 0.866605 2.758915 96 V 0.882310 2.477203 97 V 0.888053 2.763378 98 V 0.891083 2.716588 99 V 0.897254 2.420999 100 V 0.904021 2.640331 101 V 0.919494 2.645916 102 V 0.950559 2.581727 103 V 0.962272 2.723156 104 V 0.973372 2.502527 105 V 0.985602 2.702200 106 V 1.011341 2.626624 107 V 1.053427 2.444091 108 V 1.076131 2.863386 109 V 1.120407 2.670340 110 V 1.129680 2.448681 111 V 1.140314 2.491353 112 V 1.148115 2.912404 113 V 1.199603 2.731510 114 V 1.202988 2.410056 115 V 1.251523 2.443012 116 V 1.289950 2.614795 117 V 1.314310 3.088064 118 V 1.329326 2.513726 119 V 1.399912 2.550935 120 V 1.415037 2.593772 121 V 1.441392 2.613838 122 V 1.462967 2.614737 123 V 1.486721 2.665729 124 V 1.533132 2.751254 125 V 1.563891 2.815459 126 V 1.584155 2.784707 127 V 1.628988 2.826456 128 V 1.644037 2.794685 129 V 1.679826 2.875030 130 V 1.732441 2.883927 131 V 1.746850 2.873362 132 V 1.759795 3.108722 133 V 1.792170 3.008141 134 V 1.857993 3.081151 135 V 1.870882 3.167643 136 V 1.893827 3.375181 137 V 1.898630 3.265980 138 V 1.944164 3.272825 139 V 1.961289 3.454041 140 V 1.963137 3.440038 141 V 1.988870 3.731204 142 V 2.013183 3.677511 143 V 2.015464 3.676441 144 V 2.023231 3.500477 145 V 2.059277 3.569043 146 V 2.077817 3.498436 147 V 2.098786 3.469657 148 V 2.113556 3.535478 149 V 2.181204 3.674510 150 V 2.183692 3.631490 151 V 2.237851 3.551345 152 V 2.261894 3.625831 153 V 2.278255 3.581028 154 V 2.279627 3.533976 155 V 2.316281 3.724494 156 V 2.318616 3.591502 157 V 2.372397 3.754115 158 V 2.414592 3.847205 159 V 2.448609 3.809422 160 V 2.459890 3.794903 161 V 2.464059 3.874374 162 V 2.482323 3.840145 163 V 2.510885 4.035250 164 V 2.550393 3.953456 165 V 2.590766 4.382812 166 V 2.633652 4.414820 167 V 2.648745 4.252935 168 V 2.674129 4.230533 169 V 2.691907 4.389543 170 V 2.701519 4.314792 171 V 2.754771 4.306882 172 V 2.767567 4.287546 173 V 2.803449 4.638556 174 V 2.888691 4.501868 175 V 2.896765 4.660108 176 V 2.943394 4.756899 177 V 3.132753 4.935489 178 V 3.137583 4.878424 179 V 4.011852 10.923800 180 V 4.124325 10.774168 181 V 4.127727 10.127347 182 V 4.223111 10.317887 183 V 4.288370 10.231848 184 V 4.360761 10.435625 185 V 4.379899 10.329671 186 V 4.448621 10.394593 187 V 4.509002 10.502719 188 V 4.603251 10.567462 189 V 4.870948 11.529634 Total kinetic energy from orbitals= 4.958692767220D+02 Exact polarizability: 113.357 -0.001 96.187 1.771 0.000 95.221 Approx polarizability: 162.476 -0.002 176.000 16.891 0.004 166.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9020 -6.4088 -4.6702 -4.5787 -0.0006 -0.0003 Low frequencies --- 0.0002 65.8852 111.1775 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839874 6.7635862 5.4498023 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9020 65.8746 111.1769 Red. masses -- 7.0571 3.4202 2.2876 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5111 0.3412 1.2859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8478 162.6188 167.6585 Red. masses -- 4.4024 2.6034 4.6561 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 7 8 9 A A A Frequencies -- 232.5553 264.5665 391.1461 Red. masses -- 4.1721 4.1077 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5297 549.2849 582.5804 Red. masses -- 3.2823 5.4810 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3779 700.9897 744.6165 Red. masses -- 5.4914 1.1696 6.5787 Frc consts -- 1.1546 0.3386 2.1491 IR Inten -- 2.4051 19.8474 1.5318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1953 817.5814 818.3751 Red. masses -- 1.1467 1.6032 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4356 0.9487 26.6118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5975 849.3903 866.8201 Red. masses -- 1.9909 1.6201 3.8476 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6362 1.7943 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8631 961.4573 961.7325 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1785 0.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 10 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 13 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 16 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1275 1008.1341 1016.8938 Red. masses -- 3.5435 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0288 6.3564 2.3017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9475 1051.8542 1072.3372 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6112 5.3940 82.6111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2002 1111.3734 1163.9702 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4117 4.7890 9.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6580 1191.3275 1198.8458 Red. masses -- 1.1792 1.1627 1.9774 Frc consts -- 0.9800 0.9723 1.6744 IR Inten -- 65.3383 0.0072 235.5939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5900 1233.9273 1290.5955 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3212 4.8132 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0090 1324.0205 1370.2921 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8556 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1416 1459.6315 1461.2521 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7881 5.4392 58.7470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5645 1518.1594 1539.0049 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6949 0.8050 9.8833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9706 1573.4563 1613.1507 Red. masses -- 2.6911 1.2352 3.8026 Frc consts -- 3.9030 1.8018 5.8301 IR Inten -- 18.6423 1.1889 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7024 3016.5014 3032.3289 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6969 36.2154 76.4998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.42 15 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.42 18 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4183 3058.2844 3111.5161 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7205 54.7727 40.9671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3560 3163.3337 3182.8066 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0025 2.4064 29.6866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6382 3240.2334 3259.6158 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2837 0.3588 8.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.882831806.483921945.99367 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00001 Z 0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99904 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.6 (Joules/Mol) 121.38781 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.96 189.70 233.97 241.22 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.17 1599.02 1674.69 1708.77 1714.05 1724.87 1744.64 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.77 4547.04 4551.33 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132992D-72 -72.876174 -167.803592 Total V=0 0.126357D+17 16.101600 37.075305 Vib (Bot) 0.279643D-86 -86.553396 -199.296559 Vib (Bot) 1 0.313254D+01 0.495897 1.141844 Vib (Bot) 2 0.184175D+01 0.265231 0.610718 Vib (Bot) 3 0.154550D+01 0.189068 0.435346 Vib (Bot) 4 0.124218D+01 0.094184 0.216867 Vib (Bot) 5 0.120292D+01 0.080235 0.184748 Vib (Bot) 6 0.845980D+00 -0.072640 -0.167259 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458611D+00 -0.338556 -0.779554 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191179 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260888D+00 -0.583546 -1.343665 Vib (Bot) 12 0.250633D+00 -0.600963 -1.383768 Vib (V=0) 0.265692D+03 2.424378 5.582337 Vib (V=0) 1 0.367219D+01 0.564925 1.300789 Vib (V=0) 2 0.240842D+01 0.381732 0.878969 Vib (V=0) 3 0.212436D+01 0.327229 0.753473 Vib (V=0) 4 0.183903D+01 0.264589 0.609240 Vib (V=0) 5 0.180269D+01 0.255921 0.589281 Vib (V=0) 6 0.148269D+01 0.171051 0.393859 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645123D+06 5.809643 13.377197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000794 0.000000346 -0.000001580 2 6 0.000000024 0.000000277 0.000001660 3 6 -0.000001901 -0.000000392 0.000001167 4 6 -0.000000328 -0.000000553 -0.000000686 5 1 -0.000000866 -0.000000041 -0.000000294 6 1 -0.000001013 0.000000209 -0.000000273 7 6 0.000001541 -0.000002632 -0.000000888 8 1 0.000000096 -0.000000827 0.000000103 9 6 0.000004657 0.000000866 -0.000001634 10 1 0.000001134 0.000000045 0.000000006 11 1 -0.000000874 -0.000000126 0.000000562 12 1 -0.000000304 0.000000146 0.000000209 13 6 0.000000792 -0.000000286 -0.000001527 14 1 0.000000710 -0.000000030 -0.000001006 15 1 0.000000279 -0.000000038 -0.000001412 16 6 0.000000776 0.000000067 -0.000001221 17 1 0.000001346 -0.000000327 -0.000001004 18 1 0.000000389 0.000000411 -0.000001884 19 8 -0.000006524 0.000007779 0.000002982 20 8 0.000001373 0.000006382 -0.000000344 21 6 -0.000001919 -0.000010541 0.000001867 22 1 0.000000618 -0.000002295 0.000002699 23 1 -0.000000799 0.000001561 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010541 RMS 0.000002295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006836 RMS 0.000001188 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56947 0.56941 -0.17307 0.17307 0.15255 D63 D33 D3 D46 D20 1 -0.15253 0.12041 -0.12039 -0.11464 0.11462 Angle between quadratic step and forces= 70.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010580 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34858 0.00000 0.00000 -0.00026 -0.00026 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34816 0.00000 0.00000 0.00016 0.00016 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R23 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73622 0.00000 0.00000 0.00005 0.00005 1.73626 A14 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A20 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A21 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A22 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A26 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A27 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A28 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A47 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D2 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D3 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D4 1.73974 0.00000 0.00000 -0.00005 -0.00005 1.73970 D5 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D6 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D9 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03985 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D12 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D13 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D14 -0.92569 0.00000 0.00000 -0.00003 -0.00003 -0.92572 D15 3.11067 0.00000 0.00000 -0.00002 -0.00002 3.11066 D16 1.11272 0.00000 0.00000 -0.00002 -0.00002 1.11270 D17 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D18 -1.12704 0.00000 0.00000 -0.00002 -0.00002 -1.12706 D19 -3.12500 0.00000 0.00000 -0.00002 -0.00002 -3.12502 D20 -0.55046 0.00000 0.00000 -0.00002 -0.00002 -0.55048 D21 -2.72542 0.00000 0.00000 0.00000 0.00000 -2.72542 D22 1.55809 0.00000 0.00000 -0.00001 -0.00001 1.55809 D23 1.21339 0.00000 0.00000 0.00003 0.00003 1.21342 D24 -0.96157 0.00000 0.00000 0.00005 0.00005 -0.96153 D25 -2.96124 0.00000 0.00000 0.00005 0.00005 -2.96120 D26 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D27 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D28 -1.16933 0.00000 0.00000 0.00005 0.00005 -1.16928 D29 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D30 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D31 2.98724 0.00000 0.00000 0.00001 0.00001 2.98724 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 -0.58099 0.00000 0.00000 0.00003 0.00003 -0.58096 D34 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D35 -0.99649 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D36 3.03990 0.00000 0.00000 -0.00004 -0.00004 3.03987 D37 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D38 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D39 0.92575 0.00000 0.00000 -0.00003 -0.00003 0.92572 D40 -1.11267 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D41 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D42 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D43 3.12506 0.00000 0.00000 -0.00004 -0.00004 3.12502 D44 2.72544 0.00000 0.00000 -0.00001 -0.00001 2.72543 D45 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D46 0.55050 0.00000 0.00000 -0.00002 -0.00002 0.55048 D47 0.96147 0.00000 0.00000 0.00005 0.00005 0.96153 D48 2.96115 0.00000 0.00000 0.00005 0.00005 2.96120 D49 -1.21347 0.00000 0.00000 0.00005 0.00005 -1.21342 D50 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D51 1.16928 0.00000 0.00000 0.00001 0.00001 1.16928 D52 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 1.77283 0.00000 0.00000 0.00002 0.00002 1.77285 D55 -1.91801 0.00000 0.00000 0.00007 0.00007 -1.91794 D56 -1.77275 0.00000 0.00000 -0.00010 -0.00010 -1.77285 D57 0.00009 0.00000 0.00000 -0.00010 -0.00010 0.00000 D58 2.59244 0.00000 0.00000 -0.00005 -0.00005 2.59239 D59 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D60 -2.59238 0.00000 0.00000 -0.00001 -0.00001 -2.59240 D61 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D62 2.16078 0.00000 0.00000 -0.00012 -0.00012 2.16065 D63 -2.47167 0.00000 0.00000 -0.00007 -0.00007 -2.47174 D64 0.18733 0.00000 0.00000 -0.00016 -0.00016 0.18717 D65 -2.16082 0.00000 0.00000 0.00016 0.00016 -2.16065 D66 -0.18727 0.00000 0.00000 0.00010 0.00010 -0.18717 D67 2.47159 0.00000 0.00000 0.00015 0.00015 2.47174 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.16732 0.00000 0.00000 0.00000 0.00000 2.16732 D70 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D71 -2.16733 0.00000 0.00000 0.00001 0.00001 -2.16732 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D74 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D75 -2.01855 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.30166 0.00000 0.00000 0.00022 0.00022 -0.30144 D78 1.78302 0.00000 0.00000 0.00023 0.00023 1.78325 D79 -2.37624 0.00000 0.00000 0.00021 0.00021 -2.37604 D80 0.30164 0.00000 0.00000 -0.00020 -0.00020 0.30144 D81 -1.78303 0.00000 0.00000 -0.00022 -0.00022 -1.78325 D82 2.37625 0.00000 0.00000 -0.00021 -0.00021 2.37604 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.853784D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3149 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0013 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.669 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4812 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1886 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9488 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3196 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6684 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4778 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.191 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5409 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.131 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5782 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0474 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2665 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2499 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4619 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9509 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0531 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5807 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2649 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2466 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9506 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1647 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0582 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8254 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3238 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9627 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8256 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1651 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0577 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9631 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1837 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3236 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8365 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8355 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8896 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5622 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5603 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5842 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0228 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1549 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.285 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6799 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4522 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0122 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7567 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7549 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1706 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0962 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3783 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0384 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2285 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7539 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1584 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5748 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0493 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.539 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1552 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2722 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5221 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0942 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6667 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1913 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.575 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9975 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0252 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6755 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.156 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4552 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2883 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.011 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0945 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1737 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3811 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2266 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0416 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.751 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5771 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1547 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0527 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1563 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2709 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5411 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0884 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6612 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5268 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5782 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9946 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1934 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0011 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5755 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8938 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5712 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0054 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5361 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8908 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5325 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0019 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8034 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6161 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.733 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8057 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7298 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6118 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0007 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1783 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1675 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1787 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6545 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1669 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6541 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.284 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1595 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1488 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2828 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1599 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|HYT215|31- Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.6456172663,0.0580109334,0.07 65559914|C,-1.9682352366,0.7183859509,-1.0947107506|C,-1.9679736659,-2 .0144028656,-1.0940811551|C,-1.6455006932,-1.3534266733,0.0768935952|H ,-1.1789258787,0.5978667997,0.8966127296|H,-1.1787197851,-1.8928159004 ,0.8972056687|C,-0.1435962262,0.0434333864,-2.3237420367|H,-0.47158293 62,0.6977787409,-3.1197862266|C,-0.1435933961,-1.3399658358,-2.3233627 029|H,-0.4715175165,-1.9947015077,-3.1191151767|H,-1.8304717565,-3.093 3485352,-1.1463422917|H,-1.8308969794,1.7973265523,-1.1474948867|C,-2. 9757447878,-1.4271568018,-2.0603363459|H,-2.8044079848,-1.8203128776,- 3.0714650131|H,-3.9730224134,-1.7882265553,-1.7735285171|C,-2.97588449 59,0.1305041312,-2.0607000599|H,-2.8046245165,0.5232265754,-3.07200989 03|H,-3.9732306879,0.4915208292,-1.774058724|O,0.9202644341,0.49599109 24,-1.5469241633|O,0.9203070343,-1.7920893414,-1.546322031|C,1.7185873 295,-0.647947509,-1.2787412632|H,2.6073367789,-0.648084044,-1.93456816 95|H,2.0170816562,-0.6476828345,-0.2267005804||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.4905865|RMSD=4.119e-009|RMSF=2.295e-006|ZeroPoint= 0.1934438|Thermal=0.2029314|Dipole=-0.0623479,-0.0000734,-0.4249405|Di poleDeriv=-0.1498284,0.2065086,0.1191852,-0.0338247,-0.0098363,0.01649 86,0.184214,0.0268902,-0.0444103,0.1646699,-0.1540922,0.0429757,-0.007 8714,0.1160473,-0.0165135,-0.0363148,0.0081955,0.0083446,0.1646689,0.1 541208,0.0428713,0.0079528,0.1160859,0.016419,-0.0363754,-0.0082372,0. 0083704,-0.1498382,-0.2064882,0.1193222,0.0338582,-0.0099236,-0.016468 7,0.1843206,-0.0268739,-0.0444734,0.0593405,-0.0516056,-0.1214181,-0.0 195515,0.0107954,-0.0631701,-0.0559848,-0.0594237,-0.0461774,0.0593294 ,0.051559,-0.1214589,0.0195344,0.0108653,0.0631153,-0.0560102,0.059378 7,-0.0462273,0.723118,0.2550251,0.0150081,0.5375027,0.134329,-0.045262 5,0.4148039,0.0984229,0.0772179,0.0035959,-0.0387862,-0.0188702,0.0000 341,0.061739,0.0384463,-0.0292735,0.0956269,-0.0345042,0.7230224,-0.25 49719,0.0151662,-0.5372901,0.1342076,0.0452558,0.4149731,-0.098401,0.0 77331,0.003621,0.038777,-0.0189175,-0.0000208,0.0616661,-0.038518,-0.0 293043,-0.0956958,-0.0344483,0.0276334,-0.0108743,-0.0273093,0.0154909 ,-0.1377423,0.0017546,-0.0340576,0.0168189,0.0400854,0.0276216,0.01088 97,-0.0273042,-0.0154765,-0.1377548,-0.0016778,-0.0340413,-0.0167433,0 .0400898,0.099398,0.0056884,-0.0604579,0.007432,-0.0026278,0.0129016,0 .021324,0.1019498,0.1860876,0.0311606,0.0380923,0.0638055,0.0060722,-0 .0196594,-0.0601787,-0.0401077,-0.1070747,-0.1492409,-0.2007787,-0.114 7417,0.0052357,-0.0146319,0.0250284,0.0148644,0.0048581,-0.0056008,0.0 200115,0.0994035,-0.0056941,-0.0604665,-0.0074043,-0.0026933,-0.012820 3,0.0213556,-0.1018542,0.1861331,0.031167,-0.0380485,0.0638031,-0.0060 895,-0.0195829,0.0601268,-0.0401304,0.1070073,-0.1493124,-0.2008131,0. 1147143,0.0051824,0.0145834,0.0250547,-0.0148648,0.0048409,0.0056028,0 .0200176,-1.2397377,-0.0273792,-0.0569533,-0.0321094,-0.510172,0.06469 14,-0.5848036,-0.1052216,-0.191563,-1.2395905,0.0272876,-0.0570244,0.0 317903,-0.5101208,-0.0645276,-0.5846399,0.1053245,-0.1916613,1.327135, 0.0000157,0.0028466,-0.0000074,0.6170351,0.0000042,0.2259486,-0.000021 8,0.494689,-0.3090067,0.0000083,0.0793774,0.0000533,0.016652,-0.000031 8,0.1985245,-0.0000233,-0.0928471,-0.0552918,-0.000005,-0.0045988,-0.0 000271,0.0306071,-0.0000443,-0.1141198,-0.0000459,-0.1335123|Polar=113 .2412688,-0.0009209,96.1870477,-2.2833147,-0.0003464,95.3365125|PG=C01 [X(C9H12O2)]|NImag=1||0.23428297,0.04381666,0.65086822,0.21280155,0.0 0522351,0.64384399,-0.08473856,0.04135270,-0.10294085,0.25082993,0.026 78420,-0.17304209,0.13320066,0.05480142,0.66694899,-0.08220013,0.07632 018,-0.28640996,0.21523297,-0.13438928,0.48534714,0.00223581,0.0119394 7,-0.00324336,-0.00926435,0.00183679,0.01444029,0.25084156,-0.00795092 ,-0.03522345,-0.02559515,-0.00183016,-0.00522265,-0.00706602,-0.054770 40,0.66705763,0.01274651,-0.06917137,0.02381151,0.01443703,0.00705039, -0.04411756,0.21523728,0.13433395,0.48520285,-0.07120432,0.02162761,-0 .03179964,0.00223804,0.00796406,0.01272999,-0.08472324,-0.02680349,-0. 08216542,0.23429104,-0.02160393,-0.30417568,-0.02855889,-0.01193003,-0 .03518012,0.06919998,-0.04138653,-0.17314750,-0.07637956,-0.04379273,0 .65084409,-0.03179393,0.02864525,-0.10799800,-0.00324016,0.02562220,0. 02376463,-0.10289528,-0.13326656,-0.28630082,0.21281216,-0.00519634,0. 64384899,-0.08904705,-0.06774676,-0.10061040,0.00067475,-0.00392769,-0 .00769868,0.00564641,-0.00051100,-0.00261810,0.00136827,0.00455429,-0. 00000705,0.08520644,-0.06311848,-0.12683192,-0.10229992,0.00940361,0.0 1075544,0.01277730,0.00065183,-0.00562787,0.00226079,-0.01419057,-0.01 138677,-0.02625916,0.06686144,0.13235124,-0.09720281,-0.10055193,-0.21 299692,-0.01498239,-0.01495891,-0.01427294,-0.00293472,0.00075127,0.00 305859,0.00106212,0.00022223,0.00357418,0.10996379,0.11102778,0.222782 91,0.00136645,-0.00455193,-0.00000905,0.00564602,0.00051172,-0.0026177 5,0.00067633,0.00392222,-0.00769765,-0.08906735,0.06770585,-0.10066180 ,-0.00222780,0.00035275,0.00180092,0.08522764,0.01419344,-0.01137273,0 .02626600,-0.00065159,-0.00562923,-0.00225698,-0.00941221,0.01075548,- 0.01279028,0.06307889,-0.12671426,0.10224287,-0.00035241,0.00126505,-0 .00028713,-0.06681785,0.13222400,0.00105561,-0.00021531,0.00356181,-0. 00293393,-0.00074774,0.00305979,-0.01498053,0.01494442,-0.01427404,-0. 09725037,0.10049568,-0.21309343,0.00180095,0.00028676,-0.00017338,0.11 001448,-0.11096700,0.22288894,0.00076855,-0.03103253,0.03096855,0.0287 2730,-0.00621642,-0.04697197,0.00869993,-0.00450856,-0.02202350,0.0040 3092,0.02851788,0.00948410,-0.00167059,-0.00054915,-0.00013676,-0.0009 0176,0.00059301,0.00050918,0.30001650,-0.00514876,0.04103528,-0.033042 20,-0.03748088,-0.00983172,0.05548680,-0.03082958,-0.00438583,0.052975 41,-0.00902234,-0.04486030,-0.02470744,0.00262506,0.00023097,-0.001630 66,0.00236303,-0.00014617,-0.00174584,-0.00121935,0.69115915,0.0029224 5,0.02916200,-0.02882815,-0.02554399,0.00466373,0.02419080,-0.00943895 ,0.00088405,0.01555684,0.00183510,-0.01822370,-0.01695185,0.00165463,- 0.00031502,-0.00140291,0.00088160,-0.00033060,-0.00052018,0.24433346,- 0.18443269,0.40867975,-0.00091156,0.00407954,-0.00389337,-0.00649063,- 0.00159017,0.01183986,-0.00257448,0.00032006,0.00626741,-0.00185563,-0 .00581757,-0.00133636,0.00021117,0.00017309,-0.00005658,0.00026029,-0. 00001129,-0.00021140,-0.05168583,0.03698876,-0.07340710,0.07278067,0.0 0061010,-0.00153880,0.00144494,0.00311025,0.00172995,-0.00423414,0.001 07157,-0.00055336,-0.00164934,0.00033262,0.00168381,-0.00003221,-0.000 06199,-0.00001380,-0.00001905,-0.00011036,-0.00000999,0.00007691,0.049 06928,-0.17047468,0.14425084,-0.05508928,0.17001335,0.00084887,-0.0045 8048,0.00416268,0.00697418,0.00118057,-0.01237553,0.00180148,-0.000384 46,-0.00517888,0.00158796,0.00507810,0.00128126,-0.00034418,-0.0000668 1,0.00014232,-0.00020011,-0.00002455,0.00018725,-0.08988374,0.15385231 ,-0.19550204,0.08493297,-0.14754086,0.20656466,0.00403653,-0.02851479, 0.00950053,0.00869936,0.00449709,-0.02202741,0.02873673,0.00619873,-0. 04699011,0.00076364,0.03105121,0.03096023,-0.00090199,-0.00059290,0.00 050962,-0.00167092,0.00054877,-0.00013710,-0.05810387,0.05259530,0.003 06727,0.00321363,0.01000234,0.00292598,0.29999537,0.00903145,-0.044840 05,0.02471772,0.03081601,-0.00440420,-0.05295719,0.03748394,-0.0098588 9,-0.05548727,0.00514428,0.04104129,0.03301593,-0.00236276,-0.00014550 ,0.00174582,-0.00262459,0.00023159,0.00162983,-0.05258136,-0.34537756, 0.02222807,0.00879944,-0.00641966,-0.01000981,0.00132316,0.69132437,0. 00182455,0.01824324,-0.01697252,-0.00945415,-0.00087534,0.01558747,-0. 02557365,-0.00465245,0.02422986,0.00292729,-0.02919958,-0.02884068,0.0 0088273,0.00033070,-0.00052132,0.00165618,0.00031428,-0.00140399,0.003 09536,-0.02208884,-0.07976398,-0.00118429,0.02100144,0.00787290,0.2443 1126,0.18429777,0.40849186,-0.00185646,0.00581655,-0.00133934,-0.00257 389,-0.00031750,0.00626678,-0.00649275,0.00159586,0.01184242,-0.000911 16,-0.00408173,-0.00389168,0.00026036,0.00001120,-0.00021144,0.0002111 9,-0.00017307,-0.00005649,0.00321232,-0.00880293,-0.00118019,-0.001302 47,0.00027981,0.00098801,-0.05167506,-0.03700873,-0.07337474,0.0727715 7,-0.00033192,0.00168100,0.00003203,-0.00107059,-0.00055250,0.00164670 ,-0.00310795,0.00173142,0.00422835,-0.00060964,-0.00153710,-0.00144212 ,0.00011030,-0.00001000,-0.00007684,0.00006176,-0.00001374,0.00001915, -0.01000057,-0.00642832,-0.02099636,-0.00027946,-0.00014699,0.00082562 ,-0.04909888,-0.17061482,-0.14426252,0.05511906,0.17015581,0.00158902, -0.00507842,0.00128418,0.00180125,0.00038254,-0.00517969,0.00697902,-0 .00118794,-0.01238252,0.00084895,0.00458433,0.00416193,-0.00020025,0.0 0002464,0.00018732,-0.00034432,0.00006682,0.00014236,0.00293190,0.0100 1906,0.00787872,0.00098805,-0.00082581,-0.00074160,-0.08984543,-0.1538 6915,-0.19536165,0.08488891,0.14755955,0.20642921,0.00664760,-0.001909 97,-0.00172613,-0.00002101,-0.00192268,-0.00101837,-0.04268336,0.03659 296,-0.00849533,0.00291170,-0.00559282,-0.00020963,0.00032339,-0.00002 867,-0.00014805,-0.00358813,-0.00073520,0.00191643,-0.00122058,0.00211 754,0.00119712,0.00017759,-0.00026612,-0.00006529,-0.00129931,-0.00804 002,0.00181642,0.00040397,0.00027660,-0.00029579,0.04104659,0.00063182 ,0.00061282,-0.00325694,0.00021431,0.00045437,0.00011612,0.04055812,-0 .32769004,-0.01772728,0.00222344,-0.01154023,0.00226215,0.00014492,-0. 00064544,0.00010450,-0.00113563,0.00085889,0.00014067,0.00036813,0.000 17842,0.00025416,0.00003708,-0.00005873,-0.00001527,0.00065100,-0.0017 5503,0.00016865,-0.00028943,0.00008548,0.00059468,-0.04312002,0.346435 46,-0.00470897,-0.00073826,-0.00440819,-0.00069219,0.00072019,-0.00074 426,-0.00863256,-0.01092966,-0.05133384,0.00289272,-0.03096231,0.00326 385,-0.00011995,-0.00175399,0.00017674,0.00245368,0.00072203,0.0001371 2,0.00064039,-0.00074735,-0.00040128,-0.00022345,0.00015371,0.00011606 ,0.00071474,0.00440100,-0.00057364,-0.00014005,0.00004682,0.00001351,0 .01063044,0.01793812,0.05144408,0.00291167,0.00559718,-0.00021298,-0.0 4267149,-0.03655352,-0.00847946,-0.00002125,0.00192198,-0.00101877,0.0 0664731,0.00190944,-0.00172835,-0.00358865,0.00073530,0.00191621,0.000 32347,0.00002883,-0.00014807,-0.00129716,0.00803671,0.00181039,0.00040 366,-0.00027679,-0.00029510,-0.00121979,-0.00211621,0.00119796,0.00017 755,0.00026611,-0.00006528,-0.00030420,-0.00020455,0.00031943,0.041030 49,-0.00222022,-0.01152656,-0.00225460,-0.04051903,-0.32768939,0.01785 933,-0.00021474,0.00045424,-0.00011704,-0.00063291,0.00061535,0.003254 39,0.00113615,0.00085881,-0.00014071,-0.00014477,-0.00064469,-0.000104 15,-0.00065141,-0.00175438,-0.00016747,0.00028953,0.00008487,-0.000594 82,-0.00036805,0.00017802,-0.00025393,-0.00003718,-0.00005877,0.000015 34,0.00020465,0.00000573,-0.00012442,0.04307945,0.34643248,0.00288913, 0.03096874,0.00325036,-0.00861505,0.01106193,-0.05134840,-0.00069186,- 0.00072081,-0.00074408,-0.00470909,0.00073524,-0.00440957,0.00245342,- 0.00072193,0.00013745,-0.00012027,0.00175432,0.00017602,0.00071390,-0. 00439773,-0.00057024,-0.00014012,-0.00004664,0.00001369,0.00064008,0.0 0074667,-0.00040144,-0.00022340,-0.00015362,0.00011605,0.00031934,0.00 012451,0.00004880,0.01061461,-0.01807981,0.05145989,-0.00023765,-0.001 20474,0.00373743,0.00274207,-0.02174131,-0.00094154,-0.11746823,0.0341 7975,-0.06878420,-0.00339342,0.00469256,-0.00406000,-0.00083074,0.0002 1602,0.00065904,0.00478936,0.00084769,0.00008120,-0.00291458,0.0058707 1,0.00177617,0.00076838,-0.00030709,-0.00052671,-0.01772114,-0.0055357 5,0.00213368,0.00073483,0.00023506,-0.00169490,-0.00076167,-0.00082192 ,-0.00067100,-0.00312794,-0.00108892,-0.00282754,0.52307320,-0.0005862 6,-0.00457956,0.00483654,-0.01094344,-0.01672220,-0.01072426,0.0313532 3,-0.10803107,0.01822012,-0.00954284,0.01843094,-0.00197433,0.00072102 ,-0.00027088,0.00036684,0.00103627,-0.00088642,-0.00376206,0.00012257, 0.00050704,0.00075001,-0.00028392,-0.00010715,0.00041209,-0.00206540,0 .00067942,-0.00075939,0.00069918,-0.00008609,-0.00035463,0.02259718,-0 .00827911,0.01942547,0.00208166,0.00068635,-0.00161316,0.02504312,0.45 863681,0.00258511,0.00699453,-0.00383890,0.00360017,-0.02059690,0.0070 9154,-0.05890273,0.02642791,-0.12068986,-0.02245013,0.00356065,-0.0259 0284,0.00035410,0.00036152,0.00004960,-0.00480838,-0.00327937,-0.00119 182,0.00141107,-0.00326077,-0.00135159,-0.00035930,0.00021082,0.000303 35,0.00312117,0.00330809,-0.00105487,0.00276720,0.00015675,0.00029424, 0.00039081,-0.00178900,0.00255013,-0.00391219,-0.00115104,-0.00142614, -0.03004305,0.03418300,0.55333766,0.00015079,0.00022836,0.00018838,-0. 00020179,-0.00074664,0.00002374,0.00130850,-0.01014286,-0.02362931,-0. 00140506,0.00302545,-0.00282781,0.00001393,-0.00003961,0.00004075,-0.0 0074723,-0.00064696,-0.00091818,-0.00009779,-0.00040467,0.00037974,-0. 00019443,-0.00005820,0.00002149,-0.00014446,0.00011061,-0.00287521,-0. 00042134,0.00040373,0.00056831,0.00048229,-0.00000461,0.00103387,-0.00 015044,-0.00010425,-0.00001975,-0.05607563,0.01479968,0.04199681,0.062 10492,-0.00008079,-0.00101689,0.00065048,0.00178962,-0.00324357,0.0005 1521,-0.00431341,0.00626185,0.01043936,0.00233286,0.00076463,0.0018423 9,-0.00011534,0.00012099,-0.00001430,0.00048144,0.00029896,0.00030769, 0.00010238,0.00007902,-0.00039920,-0.00001817,-0.00009192,0.00000806,- 0.00005195,-0.00011968,0.00042605,-0.00036305,0.00011208,0.00005794,-0 .00055229,0.00040255,-0.00035057,-0.00061342,-0.00056904,-0.00089196,0 .01523578,-0.08104595,-0.08095164,-0.01741232,0.08838135,0.00027968,0. 00109326,0.00049670,-0.00066608,-0.00009674,0.00066210,0.00159103,-0.0 0793810,-0.01976006,-0.00182427,0.00374141,-0.00235518,0.00011298,-0.0 0012110,-0.00005637,-0.00119017,-0.00080393,-0.00050626,0.00062555,-0. 00070611,-0.00009060,-0.00003126,-0.00005218,0.00023135,0.00209556,-0. 00027660,-0.00025126,-0.00148927,-0.00008580,0.00091735,-0.00032875,0. 00041507,0.00061244,0.00028516,-0.00003274,-0.00021730,0.04009972,-0.0 8228147,-0.26218258,-0.04202899,0.08643130,0.28660339,0.00032782,-0.00 226609,0.00103964,0.00058783,0.00048130,-0.00131561,-0.02243086,-0.004 99394,-0.00135136,0.00087653,0.00360010,0.00232756,-0.00012954,-0.0000 0408,0.00004183,0.00058849,0.00012213,-0.00032148,-0.00044551,0.002431 99,0.00084252,0.00011935,-0.00010115,-0.00016761,-0.00106347,-0.001416 10,-0.00075915,0.00054707,0.00011629,-0.00031579,0.00034715,0.00047870 ,-0.00015721,-0.00013696,0.00007475,0.00011130,-0.25515435,-0.07681313 ,0.06623731,-0.00548717,-0.00129489,0.00323218,0.27864755,0.00032127,0 .00097594,-0.00100168,0.00112206,-0.00324266,0.00274384,0.01120278,0.0 0527689,-0.00166201,0.00053167,-0.00148201,-0.00095786,-0.00001112,0.0 0005759,-0.00010491,-0.00049931,-0.00008391,0.00011711,0.00058264,-0.0 0094712,-0.00043717,0.00012641,0.00005765,-0.00002190,0.00116108,0.000 78183,0.00032799,-0.00035578,-0.00006368,0.00026847,-0.00062573,0.0001 1149,-0.00026148,-0.00150187,-0.00017630,-0.00045152,-0.07202570,-0.07 002914,0.02084781,0.01063823,0.00374074,-0.00306013,0.07675041,0.08329 812,0.00014594,-0.00054668,0.00100626,-0.00007381,-0.00041884,-0.00116 202,-0.02263301,-0.00715557,0.00178529,-0.00075671,0.00231372,0.001158 67,-0.00009559,-0.00002033,0.00004424,0.00097365,0.00018694,-0.0003326 4,-0.00026899,0.00082680,0.00012472,0.00008186,-0.00013065,0.00003511, -0.00034030,-0.00098150,-0.00030740,-0.00055097,0.00013815,0.00038455, 0.00066115,0.00003089,0.00057218,-0.00011880,-0.00001412,0.00012849,0. 06282667,0.02120267,-0.06749586,0.03002342,0.00929881,-0.00972271,-0.0 6807787,-0.02426429,0.07137940,-0.00339520,-0.00469822,-0.00406038,-0. 11745865,-0.03421490,-0.06876466,0.00273638,0.02174455,-0.00095322,-0. 00023812,0.00120684,0.00373761,0.00479039,-0.00084653,0.00008053,-0.00 083053,-0.00021579,0.00065916,-0.01771404,0.00553421,0.00212905,0.0007 3534,-0.00023599,-0.00169403,-0.00291451,-0.00586894,0.00177945,0.0007 6835,0.00030687,-0.00052679,-0.00312792,0.00108679,-0.00282813,-0.0007 5783,0.00082262,-0.00066879,-0.07261627,0.00427383,-0.00170274,-0.0008 6186,0.00525735,0.00040028,0.00158726,-0.02678825,-0.00041148,0.523071 66,0.00952840,0.01843179,0.00195343,-0.03138388,-0.10806526,-0.0182395 4,0.01094857,-0.01670171,0.01073479,0.00058827,-0.00458502,-0.00483542 ,-0.00103759,-0.00088347,0.00376207,-0.00072094,-0.00027138,-0.0003665 9,0.00206342,0.00067983,0.00075854,-0.00069747,-0.00008613,0.00035439, -0.00012284,0.00050689,-0.00075033,0.00028389,-0.00010739,-0.00041204, -0.00208405,0.00068745,0.00161162,-0.02259495,-0.00829125,-0.01942085, -0.00425791,-0.16116938,-0.00284541,-0.00043648,-0.01171007,0.00238834 ,0.00192278,-0.01572353,-0.00181528,-0.02504309,0.45859697,-0.02245390 ,-0.00358472,-0.02590167,-0.05888414,-0.02644564,-0.12067342,0.0035908 2,0.02060884,0.00707728,0.00258620,-0.00699426,-0.00383358,-0.00480894 ,0.00327834,-0.00119479,0.00035453,-0.00036129,0.00004991,0.00311878,- 0.00330837,-0.00105370,0.00276663,-0.00015636,0.00029385,0.00141123,0. 00325967,-0.00135335,-0.00035935,-0.00021055,0.00030366,-0.00391148,0. 00114940,-0.00142751,0.00040140,0.00179444,0.00255896,-0.00170104,0.00 288218,-0.08131691,-0.00180674,-0.02667377,0.00277722,0.00008311,0.007 94507,-0.00011985,-0.03002051,-0.03414470,0.55337293,-0.00140387,-0.00 302742,-0.00282605,0.00130634,0.01013123,-0.02363294,-0.00020166,0.000 74727,0.00002334,0.00015087,-0.00022793,0.00018872,-0.00074746,0.00064 633,-0.00091832,0.00001388,0.00003962,0.00004073,-0.00014399,-0.000111 97,-0.00287411,-0.00042110,-0.00040335,0.00056847,-0.00009775,0.000404 81,0.00037928,-0.00019440,0.00005825,0.00002145,-0.00015051,0.00010435 ,-0.00002002,0.00048214,0.00000521,0.00103395,-0.00086112,0.00043758,- 0.00181181,0.00139090,-0.00028891,-0.00027424,0.00026995,-0.00062529,- 0.00033123,-0.05606935,-0.01477563,0.04198775,0.06209680,-0.00233409,0 .00076106,-0.00184444,0.00431368,0.00626342,-0.01045593,-0.00178939,-0 .00324412,-0.00051343,0.00008119,-0.00101767,-0.00064974,-0.00048228,0 .00029922,-0.00030817,0.00011535,0.00012108,0.00001424,0.00005322,-0.0 0011983,-0.00042643,0.00036235,0.00011211,-0.00005749,-0.00010211,0.00 007961,0.00039924,0.00001806,-0.00009186,-0.00000783,0.00061366,-0.000 56850,0.00089214,0.00055218,0.00040269,0.00035084,-0.00525511,-0.01169 909,0.02667987,0.00028886,0.00146273,0.00020808,0.00017472,-0.00399697 ,0.00060249,-0.01521308,-0.08097694,0.08087636,0.01738760,0.08830815,- 0.00182232,-0.00374314,-0.00235265,0.00158763,0.00792647,-0.01975827,- 0.00066517,0.00009855,0.00066239,0.00027981,-0.00109262,0.00049764,-0. 00119007,0.00080331,-0.00050647,0.00011292,0.00012103,-0.00005644,0.00 209498,0.00027645,-0.00025075,-0.00148931,0.00008617,0.00091708,0.0006 2563,0.00070592,-0.00009143,-0.00003120,0.00005237,0.00023131,0.000284 85,0.00003293,-0.00021770,-0.00032901,-0.00041500,0.00061259,0.0004031 2,-0.00238159,0.00276599,-0.00027437,-0.00020767,0.00234365,-0.0006925 6,-0.00003027,0.00046477,0.04009119,0.08220580,-0.26225928,-0.04202057 ,-0.08634809,0.28668420,0.00087717,-0.00359923,0.00232933,-0.02243066, 0.00498767,-0.00135575,0.00058830,-0.00048128,-0.00131522,0.00032760,0 .00226686,0.00103851,0.00058852,-0.00012217,-0.00032144,-0.00012954,0. 00000407,0.00004181,-0.00106251,0.00141556,-0.00075953,0.00054693,-0.0 0011641,-0.00031553,-0.00044558,-0.00243140,0.00084400,0.00011936,0.00 010107,-0.00016765,-0.00013725,-0.00007469,0.00011126,0.00034704,-0.00 047876,-0.00015718,0.00158244,-0.00191942,0.00008552,0.00026987,-0.000 17421,-0.00069245,0.00274538,-0.00084725,-0.00039833,-0.25517845,0.076 80891,0.06620562,-0.00548558,0.00129471,0.00323121,0.27867300,-0.00053 167,-0.00148345,0.00095943,-0.01121863,0.00528005,0.00166006,-0.001121 36,-0.00324399,-0.00274310,-0.00032139,0.00097709,0.00100191,0.0004999 5,-0.00008399,-0.00011731,0.00001104,0.00005764,0.00010491,-0.00116065 ,0.00078208,-0.00032869,0.00035559,-0.00006389,-0.00026812,-0.00058289 ,-0.00094767,0.00043794,-0.00012642,0.00005773,0.00002190,0.00150192,- 0.00017578,0.00045161,0.00062619,0.00011149,0.00026155,0.02679131,-0.0 1572237,-0.00793784,0.00062590,-0.00399716,0.00003215,0.00084735,0.001 25316,0.00012500,0.07201883,-0.07001992,-0.02083400,-0.01062600,0.0037 3611,0.00305460,-0.07674475,0.08329141,-0.00075627,-0.00231268,0.00115 892,-0.02262989,0.00714957,0.00178141,-0.00007329,0.00041984,-0.001160 77,0.00014600,0.00054654,0.00100552,0.00097361,-0.00018688,-0.00033259 ,-0.00009559,0.00002031,0.00004417,-0.00033936,0.00098059,-0.00030757, -0.00055117,-0.00013789,0.00038470,-0.00026863,-0.00082612,0.00012491, 0.00008194,0.00013064,0.00003507,-0.00011944,0.00001424,0.00012826,0.0 0066081,-0.00003059,0.00057197,-0.00042430,0.00182239,-0.00011701,-0.0 0033145,-0.00060048,0.00046505,-0.00039874,-0.00012474,0.00187590,0.06 279652,-0.02118939,-0.06747564,0.03003026,-0.00929939,-0.00972010,-0.0 6804591,0.02424582,0.07135674,-0.00237214,0.00708952,-0.00804076,-0.01 334684,-0.00411710,0.00338919,-0.00009394,0.00067769,0.00289206,0.0010 9954,-0.00506240,0.00110817,0.00020543,-0.00007878,0.00043584,0.000002 70,-0.00045172,0.00019079,-0.14231741,-0.07045248,-0.09242518,-0.01634 381,-0.00597553,-0.00718540,-0.03146384,-0.02202369,-0.03146182,0.0046 9408,-0.00066713,-0.00099809,-0.00003707,-0.00032893,-0.00000739,0.000 68125,0.00051896,-0.00052725,0.00053966,0.00080780,-0.00024466,0.00017 786,-0.00019211,-0.00008333,-0.00002517,-0.00020141,0.00028245,-0.0024 2827,0.00161714,0.00203220,0.00009728,-0.00020930,-0.00042056,-0.00184 957,-0.00094187,-0.00103868,0.33989092,0.00090270,-0.00240511,0.002533 73,0.00433017,0.00165827,-0.00282631,0.00207368,0.00010698,-0.00460142 ,0.00201276,0.00351286,0.00149684,-0.00046718,0.00011795,0.00066418,-0 .00019133,0.00004393,0.00005792,-0.03267411,-0.10783121,-0.01914956,0. 01607174,0.01138678,0.00542410,-0.02259269,-0.04235603,-0.01397030,0.0 0007619,-0.00395631,0.00267017,-0.00014583,0.00031104,0.00006686,-0.00 141692,0.00084476,0.00060201,-0.00054505,-0.00021696,0.00038672,0.0000 4654,0.00000957,0.00011637,-0.00038560,0.00019231,-0.00014458,0.000497 15,-0.00037438,0.00073564,0.00018216,0.00025260,-0.00090103,0.00010014 ,0.00019429,-0.00045988,-0.01828376,0.35304755,0.00220345,-0.00520845, 0.00092661,0.00277637,0.00065561,-0.00266041,0.00368955,0.00141015,-0. 00326866,-0.00161177,0.00132929,0.00659614,-0.00023577,0.00069620,0.00 125103,-0.00035441,-0.00018693,0.00028751,-0.07799324,-0.04031408,-0.0 9841602,-0.01845286,-0.01088926,-0.00806570,-0.03783153,-0.02945978,-0 .01160363,-0.00028459,-0.00047201,0.00148653,-0.00022438,0.00004562,-0 .00004483,-0.00055722,0.00057756,-0.00000130,-0.00050551,-0.00037250,0 .00015657,0.00005179,-0.00003850,0.00001314,-0.00035725,0.00013197,0.0 0007684,0.00027467,-0.00003788,0.00064071,0.00028112,-0.00001356,-0.00 029442,-0.00036217,-0.00013083,-0.00016286,0.15423715,0.04168300,0.166 00621,0.00109759,0.00506394,0.00110364,-0.00009531,-0.00067543,0.00289 414,-0.01335626,0.00411943,0.00338873,-0.00237122,-0.00709428,-0.00803 851,0.00000274,0.00045180,0.00019052,0.00020546,0.00007917,0.00043573, -0.03146294,0.02200291,-0.03147157,0.00469283,0.00066705,-0.00099831,- 0.14231038,0.07040068,-0.09245046,-0.01634284,0.00596993,-0.00718850,0 .00068245,-0.00051878,-0.00052758,-0.00003704,0.00032882,-0.00000749,- 0.00242844,-0.00161698,0.00203333,0.00009740,0.00020900,-0.00042049,-0 .00184979,0.00094099,-0.00103917,0.00054019,-0.00080791,-0.00024430,0. 00017781,0.00019209,-0.00008337,-0.00002507,0.00020153,0.00028235,0.02 266425,-0.00967920,0.00839861,0.33986648,-0.00201406,0.00351111,-0.001 49463,-0.00207103,0.00010801,0.00459858,-0.00433075,0.00165891,0.00282 479,-0.00090134,-0.00240369,-0.00253319,0.00019111,0.00004405,-0.00005 780,0.00046717,0.00011731,-0.00066366,0.02257215,-0.04233026,0.0139843 2,-0.00007597,-0.00395735,-0.00266795,0.03262788,-0.10779341,0.0191467 5,-0.01608200,0.01138855,-0.00543218,0.00141672,0.00084470,-0.00060258 ,0.00014567,0.00031088,-0.00006700,-0.00049732,-0.00037471,-0.00073508 ,-0.00018221,0.00025305,0.00090095,-0.00010053,0.00019464,0.00045976,0 .00054470,-0.00021685,-0.00038652,-0.00004649,0.00000960,-0.00011632,0 .00038537,0.00019240,0.00014453,0.00968693,-0.06065446,0.01569547,0.01 834619,0.35297698,-0.00160938,-0.00132772,0.00659483,0.00368911,-0.001 41058,-0.00326900,0.00277834,-0.00065609,-0.00266026,0.00220270,0.0052 0860,0.00092566,-0.00035445,0.00018691,0.00028741,-0.00023577,-0.00069 564,0.00125171,-0.03784242,0.02947302,-0.01162817,-0.00028556,0.000475 43,0.00148872,-0.07799769,0.04031213,-0.09843905,-0.01844571,0.0108786 3,-0.00806800,-0.00055741,-0.00057797,-0.00000093,-0.00022428,-0.00004 591,-0.00004474,0.00027504,0.00003856,0.00064050,0.00028126,0.00001338 ,-0.00029455,-0.00036191,0.00013042,-0.00016293,-0.00050567,0.00037244 ,0.00015658,0.00005187,0.00003840,0.00001331,-0.00035742,-0.00013210,0 .00007681,0.00839356,-0.01565918,0.00632734,0.15421113,-0.04177783,0.1 6604358,0.00015054,0.00218952,-0.00120404,-0.00250849,0.00032579,0.001 31226,-0.00250974,-0.00032563,0.00131299,0.00015088,-0.00219002,-0.001 20401,-0.00008095,-0.00009727,0.00004966,-0.00008097,0.00009725,0.0000 4969,-0.03580124,0.01753717,-0.02528107,-0.00082354,-0.00186608,0.0016 3361,-0.03579602,-0.01755092,-0.02526869,-0.00082412,0.00186677,0.0016 3320,0.00028476,-0.00000065,-0.00005542,0.00028469,0.00000062,-0.00005 537,-0.00039842,-0.00014247,-0.00063932,-0.00025941,0.00005628,0.00031 292,0.00034765,0.00001371,0.00016264,-0.00039834,0.00014202,-0.0006394 8,-0.00025934,-0.00005613,0.00031297,0.00034777,-0.00001349,0.00016271 ,-0.13037333,0.03527371,-0.01998952,-0.13035371,-0.03526124,-0.0199667 6,0.59699737,0.00019229,0.00000192,-0.00363190,-0.00316841,-0.00045284 ,0.00026701,0.00317096,-0.00045278,-0.00026770,-0.00019167,0.00000409, 0.00363294,0.00027508,-0.00021722,-0.00034878,-0.00027509,-0.00021694, 0.00034889,0.04483171,0.00781169,0.03318359,-0.00605854,-0.00212352,-0 .00115522,-0.04484933,0.00778304,-0.03319723,0.00605673,-0.00212161,0. 00115527,-0.00043006,-0.00035919,0.00011622,0.00042961,-0.00035886,-0. 00011589,0.00033525,0.00044468,-0.00072910,0.00002685,-0.00013869,0.00 009363,0.00053314,-0.00030186,0.00038238,-0.00033541,0.00044496,0.0007 2863,-0.00002682,-0.00013882,-0.00009359,-0.00053296,-0.00030214,-0.00 038218,0.05253064,-0.14114832,0.00291421,-0.05251751,-0.14112598,-0.00 287549,-0.00000755,0.36736089,0.00050148,-0.00016509,-0.00001968,0.001 05943,0.00025894,-0.00003514,0.00105839,-0.00025915,-0.00003490,0.0005 0190,0.00016518,-0.00002231,0.00013987,-0.00040123,-0.00029364,0.00013 997,0.00040122,-0.00029399,-0.02948207,0.01408609,-0.01962849,-0.00492 573,-0.00202285,-0.00236077,-0.02945528,-0.01410015,-0.01960190,-0.004 92913,0.00202223,-0.00236221,-0.00014499,-0.00006209,0.00009814,-0.000 14500,0.00006216,0.00009808,0.00014178,0.00007165,-0.00060661,0.000096 64,0.00012754,0.00028075,0.00037051,-0.00013073,0.00025395,0.00014202, -0.00007219,-0.00060689,0.00009672,-0.00012726,0.00028081,0.00037080,0 .00013115,0.00025410,-0.01429544,-0.00241304,-0.07466206,-0.01426526,0 .00245316,-0.07466218,0.03240551,0.00006638,0.66393296,0.00022235,-0.0 0023067,0.00018283,0.00020321,-0.00032352,-0.00091545,0.00020334,0.000 32331,-0.00091604,0.00022235,0.00023078,0.00018295,-0.00001856,0.00003 569,0.00003206,-0.00001856,-0.00003567,0.00003206,0.00113858,0.0009071 1,0.00133193,-0.00036663,0.00009801,0.00008439,0.00113721,-0.00090632, 0.00133204,-0.00036651,-0.00009793,0.00008432,0.00002587,-0.00001358,- 0.00000936,0.00002581,0.00001360,-0.00000935,-0.00020199,-0.00006160,0 .00028275,0.00001820,-0.00000983,-0.00004234,-0.00022570,0.00007644,-0 .00007424,-0.00020190,0.00006166,0.00028265,0.00001818,0.00000980,-0.0 0004235,-0.00022566,-0.00007652,-0.00007420,-0.01965493,0.01779227,0.0 0820777,-0.01964858,-0.01778646,0.00821632,-0.19038388,0.00002220,0.10 749310,0.21937863,-0.00012976,0.00011215,0.00081675,0.00092326,0.00011 682,0.00008379,-0.00092403,0.00011670,-0.00008344,0.00012975,0.0001113 9,-0.00081727,-0.00004196,0.00002464,0.00000634,0.00004196,0.00002462, -0.00000637,-0.00482130,-0.00239946,-0.00713788,0.00086961,-0.00018514 ,-0.00059887,0.00482303,-0.00239534,0.00713861,-0.00086982,-0.00018500 ,0.00059922,0.00011172,0.00005243,-0.00004624,-0.00011158,0.00005234,0 .00004618,-0.00017396,-0.00012085,0.00019679,-0.00002170,0.00002390,-0 .00001852,-0.00015097,0.00007983,-0.00009341,0.00017398,-0.00012094,-0 .00019675,0.00002170,0.00002391,0.00001857,0.00015097,0.00007991,0.000 09339,0.03573894,-0.00945718,-0.00555358,-0.03574080,-0.00945605,0.005 56618,0.00002256,-0.04502755,-0.00002580,-0.00002798,0.06205135,0.0000 8395,0.00055631,-0.00044982,-0.00054783,0.00015370,0.00061360,-0.00054 748,-0.00015359,0.00061378,0.00008403,-0.00055651,-0.00044921,-0.00002 506,0.00005992,0.00002022,-0.00002508,-0.00005993,0.00002027,0.0023031 7,0.00092577,-0.00027405,-0.00004713,0.00007976,0.00030603,0.00230078, -0.00092456,-0.00027718,-0.00004670,-0.00007955,0.00030585,0.00004759, 0.00003951,-0.00000859,0.00004765,-0.00003953,-0.00000859,0.00004542,0 .00001978,-0.00009271,-0.00002128,0.00000664,0.00004305,0.00004858,-0. 00001594,0.00002763,0.00004535,-0.00001975,-0.00009261,-0.00002129,-0. 00000664,0.00004304,0.00004852,0.00001592,0.00002758,-0.00944443,-0.00 136746,0.01355421,-0.00942585,0.00137910,0.01354974,0.11280862,-0.0000 2600,-0.16111686,-0.12223090,0.00001867,0.15198121,0.00009098,-0.00001 871,0.00005446,0.00014681,0.00002559,-0.00018950,0.00014686,-0.0000255 8,-0.00018955,0.00009084,0.00001871,0.00005456,-0.00004847,0.00012915, 0.00012963,-0.00004848,-0.00012911,0.00012972,0.00024571,0.00304689,-0 .00177973,-0.00093973,-0.00037268,-0.00069139,0.00024564,-0.00304761,- 0.00177801,-0.00093961,0.00037229,-0.00069159,-0.00000232,0.00001413,- 0.00000323,-0.00000234,-0.00001411,-0.00000321,-0.00003836,0.00000232, 0.00000895,0.00003196,0.00001600,0.00003658,-0.00004351,0.00001398,0.0 0001274,-0.00003833,-0.00000233,0.00000898,0.00003198,-0.00001598,0.00 003656,-0.00004351,-0.00001399,0.00001273,-0.00974664,0.00702245,-0.02 136026,-0.00974562,-0.00703449,-0.02135491,-0.06771215,-0.00001110,-0. 04687523,0.00871918,0.00000637,0.02451938,0.07959910,0.00003851,0.0000 4502,0.00034514,0.00009058,-0.00003690,-0.00012526,-0.00009060,-0.0000 3684,0.00012532,-0.00003851,0.00004481,-0.00034523,-0.00000124,-0.0000 0909,-0.00003452,0.00000125,-0.00000910,0.00003455,-0.00346098,-0.0055 7662,0.00222546,0.00144864,0.00076258,0.00085141,0.00346223,-0.0055782 1,-0.00222273,-0.00144888,0.00076214,-0.00085193,0.00002052,0.00003123 ,-0.00002894,-0.00002051,0.00003123,0.00002892,0.00000752,-0.00004429, -0.00003834,0.00000629,0.00002157,0.00005287,-0.00000721,0.00002700,0. 00001764,-0.00000752,-0.00004427,0.00003835,-0.00000629,0.00002154,-0. 00005285,0.00000718,0.00002699,-0.00001765,0.02031860,-0.00327892,0.02 753828,-0.02032265,-0.00329741,-0.02753560,-0.00001396,-0.04936492,-0. 00006610,-0.00000080,0.00647751,-0.00000567,0.00001783,0.05902497,0.00 007043,0.00001723,0.00007861,0.00004630,-0.00008653,-0.00009188,0.0000 4639,0.00008658,-0.00009212,0.00007050,-0.00001720,0.00007899,-0.00002 759,0.00005222,0.00003931,-0.00002758,-0.00005219,0.00003931,0.0027116 6,0.00147977,0.00051075,-0.00028179,-0.00004278,-0.00007651,0.00270943 ,-0.00147650,0.00051228,-0.00028100,0.00004238,-0.00007618,-0.00001911 ,-0.00000267,-0.00000054,-0.00001912,0.00000266,-0.00000055,0.00000053 ,-0.00000791,0.00007812,0.00002691,0.00000324,-0.00000931,-0.00005799, 0.00001193,-0.00001459,0.00000055,0.00000797,0.00007808,0.00002691,-0. 00000326,-0.00000930,-0.00005799,-0.00001196,-0.00001458,-0.00678846,0 .00505524,0.00185705,-0.00677731,-0.00505266,0.00187359,-0.05785309,-0 .00006608,-0.30889116,-0.00343092,-0.00000636,-0.01833661,0.06991234,0 .00006688,0.32246723||-0.00000079,-0.00000035,0.00000158,-0.00000002,- 0.00000028,-0.00000166,0.00000190,0.00000039,-0.00000117,0.00000033,0. 00000055,0.00000069,0.00000087,0.00000004,0.00000029,0.00000101,-0.000 00021,0.00000027,-0.00000154,0.00000263,0.00000089,-0.00000010,0.00000 083,-0.00000010,-0.00000466,-0.00000087,0.00000163,-0.00000113,-0.0000 0004,0.,0.00000087,0.00000013,-0.00000056,0.00000030,-0.00000015,-0.00 000021,-0.00000079,0.00000029,0.00000153,-0.00000071,0.00000003,0.0000 0101,-0.00000028,0.00000004,0.00000141,-0.00000078,-0.00000007,0.00000 122,-0.00000135,0.00000033,0.00000100,-0.00000039,-0.00000041,0.000001 88,0.00000652,-0.00000778,-0.00000298,-0.00000137,-0.00000638,0.000000 34,0.00000192,0.00001054,-0.00000187,-0.00000062,0.00000230,-0.0000027 0,0.00000080,-0.00000156,-0.00000250|||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:28:33 2017.