Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5996. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02432 -0.70101 -0.70336 C -1.09611 -1.35482 0.09949 C -1.09207 1.35476 0.10244 C -2.02262 0.70535 -0.70167 H -2.61953 -1.24444 -1.43029 H -2.61668 1.2521 -1.42698 C 0.62822 -0.69886 -0.99766 H 0.36672 -1.41393 -1.75421 C 0.62831 0.70198 -0.99487 H 0.36955 1.41922 -1.75052 H -0.93181 2.42867 0.01125 H -0.93728 -2.42854 0.00475 C -0.70258 0.76834 1.43547 H 0.2888 1.15704 1.74371 H -1.42171 1.13961 2.19534 C -0.70381 -0.77263 1.43339 H 0.28745 -1.16374 1.73905 H -1.42232 -1.14481 2.1934 O 1.69788 1.16469 -0.19659 O 1.69677 -1.16535 -0.20083 C 2.36132 -0.00158 0.35915 H 2.21833 -0.00357 1.44736 H 3.40328 -0.00148 0.01224 Add virtual bond connecting atoms C7 and C2 Dist= 4.06D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1465 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1424 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4122 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4126 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.2711 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2714 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4523 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9487 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1541 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1427 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.5916 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6948 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2022 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.025 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.1932 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8115 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6747 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6791 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1644 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0097 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.291 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.7966 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9337 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1526 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1568 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.7634 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7358 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6203 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8835 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2224 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2173 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7983 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.9022 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6366 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8143 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.1925 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.1894 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9086 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9266 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8051 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7671 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.593 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5632 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 122.9778 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8074 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9041 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9328 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5918 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5628 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7645 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.9899 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4032 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4014 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7441 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2087 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7356 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2039 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 61.4478 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 103.8351 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8269 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4252 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2074 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2616 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.637 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8548 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6762 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0347 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.186 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.132 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0193 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2889 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2602 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4579 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.837 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6139 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4162 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2564 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1945 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0032 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.5615 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.4817 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.6284 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2219 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6983 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5881 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5418 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6216 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2683 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4929 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5545 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.3056 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7417 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3517 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6009 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2651 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2814 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4672 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6094 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.844 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4073 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.187 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2664 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.0151 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.6293 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.4788 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7059 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6965 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5884 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2269 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6516 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2403 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.575 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.6262 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7961 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.4017 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.2251 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.8029 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7569 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.6163 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0386 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0787 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.397 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0406 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.0859 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.102 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.2387 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.572 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.1697 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.6293 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0829 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.4574 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.3419 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.6282 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0879 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1128 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.167 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2927 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.092 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.1658 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 69.2411 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.7153 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.485 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.0227 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.103 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -69.3176 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2884 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -113.822 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 119.5083 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2654 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 113.8506 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -119.4886 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 26.1452 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 89.6376 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -89.6412 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -26.1488 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.2586 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.2491 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024320 -0.701006 -0.703361 2 6 0 -1.096112 -1.354817 0.099488 3 6 0 -1.092065 1.354762 0.102438 4 6 0 -2.022620 0.705347 -0.701666 5 1 0 -2.619534 -1.244436 -1.430294 6 1 0 -2.616675 1.252103 -1.426980 7 6 0 0.628221 -0.698864 -0.997658 8 1 0 0.366722 -1.413928 -1.754210 9 6 0 0.628308 0.701977 -0.994869 10 1 0 0.369550 1.419222 -1.750519 11 1 0 -0.931814 2.428667 0.011250 12 1 0 -0.937281 -2.428540 0.004745 13 6 0 -0.702577 0.768337 1.435474 14 1 0 0.288802 1.157043 1.743710 15 1 0 -1.421712 1.139605 2.195336 16 6 0 -0.703808 -0.772633 1.433386 17 1 0 0.287451 -1.163743 1.739054 18 1 0 -1.422323 -1.144807 2.193402 19 8 0 1.697875 1.164690 -0.196592 20 8 0 1.696768 -1.165350 -0.200829 21 6 0 2.361316 -0.001580 0.359147 22 1 0 2.218334 -0.003568 1.447360 23 1 0 3.403276 -0.001480 0.012244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390541 0.000000 3 C 2.396788 2.709584 0.000000 4 C 1.406355 2.396777 1.390775 0.000000 5 H 1.085370 2.161766 3.382050 2.165377 0.000000 6 H 2.165443 3.382048 2.161965 1.085322 2.496543 7 C 2.668818 2.146469 2.896027 3.014362 3.321556 8 H 2.707328 2.362112 3.638797 3.362756 3.008550 9 C 3.014925 2.898559 2.142404 2.667096 3.811377 10 H 3.364895 3.642250 2.360916 2.707801 4.016496 11 H 3.391031 3.788077 1.089618 2.160541 4.291635 12 H 2.160426 1.089534 3.787727 3.390903 2.508269 13 C 2.912145 2.539195 1.507508 2.512737 3.992318 14 H 3.845912 3.306190 2.153987 3.395079 4.929485 15 H 3.486177 3.274253 2.129597 2.990366 4.501513 16 C 2.512881 1.507357 2.539286 2.912411 3.477538 17 H 3.394673 2.153818 3.305215 3.845392 4.301377 18 H 2.991755 2.129552 3.275522 3.487814 3.817645 19 O 4.194326 3.773850 2.812350 3.782615 5.095677 20 O 3.783471 2.815363 3.771011 4.193351 4.488686 21 C 4.566391 3.721892 3.719059 4.565519 5.436511 22 H 4.807508 3.824681 3.822645 4.806929 5.764166 23 H 5.519078 4.699322 4.696341 5.518117 6.316652 6 7 8 9 10 6 H 0.000000 7 C 3.810504 0.000000 8 H 4.014406 1.073345 0.000000 9 C 3.319529 1.400844 2.263201 0.000000 10 H 3.008346 2.262741 2.833154 1.073500 0.000000 11 H 2.508299 3.637727 4.423639 2.535294 2.411713 12 H 4.291542 2.539171 2.413252 3.640115 4.426515 13 C 3.477275 3.137488 4.009958 2.771683 3.423983 14 H 4.301640 3.327866 4.341821 2.796813 3.504981 15 H 3.815988 4.216326 5.031694 3.817264 4.342416 16 C 3.992532 2.773034 3.423165 3.137743 4.011680 17 H 4.928898 2.796753 3.503109 3.327376 4.342300 18 H 4.503201 3.819222 4.342436 4.216725 5.033842 19 O 4.487409 2.293186 3.293541 1.412559 2.060078 20 O 5.094440 1.412210 2.060050 2.293255 3.292880 21 C 5.435289 2.308840 3.231008 2.309041 3.230557 22 H 5.763320 2.998334 3.958236 2.998409 3.958379 23 H 6.315271 3.034333 3.786295 3.034728 3.785396 11 12 13 14 15 11 H 0.000000 12 H 4.857214 0.000000 13 C 2.199468 3.510284 0.000000 14 H 2.471507 4.169375 1.108573 0.000000 15 H 2.583005 4.214857 1.110129 1.769217 0.000000 16 C 3.510382 2.199444 1.540972 2.192082 2.180048 17 H 4.168612 2.471337 2.192088 2.320791 2.904280 18 H 4.215697 2.583303 2.180048 2.903220 2.284413 19 O 2.925081 4.460480 2.929660 2.397982 3.931129 20 O 4.457732 2.928502 3.489053 3.340226 4.558436 21 C 4.107534 4.110533 3.337468 2.748588 4.357200 22 H 4.231030 4.233147 3.021208 2.271109 3.887962 23 H 4.969771 4.973038 4.413188 3.747012 5.417423 16 17 18 19 20 16 C 0.000000 17 H 1.108600 0.000000 18 H 1.110136 1.769214 0.000000 19 O 3.489718 3.340303 4.558671 0.000000 20 O 2.930469 2.397775 3.932110 2.330044 0.000000 21 C 3.338188 2.748760 4.357451 1.452304 1.452432 22 H 3.021683 2.271431 3.887594 2.082854 2.082858 23 H 4.413894 3.747145 5.417661 2.076525 2.076575 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098190 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024320 -0.701006 -0.703361 2 6 0 -1.096112 -1.354817 0.099488 3 6 0 -1.092065 1.354762 0.102438 4 6 0 -2.022620 0.705347 -0.701666 5 1 0 -2.619534 -1.244436 -1.430294 6 1 0 -2.616675 1.252103 -1.426980 7 6 0 0.628221 -0.698864 -0.997658 8 1 0 0.366722 -1.413928 -1.754210 9 6 0 0.628308 0.701977 -0.994869 10 1 0 0.369550 1.419222 -1.750519 11 1 0 -0.931814 2.428667 0.011250 12 1 0 -0.937281 -2.428540 0.004745 13 6 0 -0.702577 0.768337 1.435474 14 1 0 0.288802 1.157043 1.743710 15 1 0 -1.421712 1.139605 2.195336 16 6 0 -0.703808 -0.772633 1.433386 17 1 0 0.287451 -1.163743 1.739054 18 1 0 -1.422323 -1.144807 2.193402 19 8 0 1.697875 1.164690 -0.196592 20 8 0 1.696768 -1.165350 -0.200829 21 6 0 2.361316 -0.001580 0.359147 22 1 0 2.218334 -0.003568 1.447360 23 1 0 3.403276 -0.001480 0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000470 1.0978103 1.0231943 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.825410409782 -1.324709119354 -1.329159754734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.825410409782 -1.324709119354 -1.329159754734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.825410409782 -1.324709119354 -1.329159754734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.825410409782 -1.324709119354 -1.329159754734 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.071351542575 -2.560232918955 0.188004981327 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 -2.071351542575 -2.560232918955 0.188004981327 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 -2.071351542575 -2.560232918955 0.188004981327 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.071351542575 -2.560232918955 0.188004981327 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.063703625527 2.560129326171 0.193579673419 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 -2.063703625527 2.560129326171 0.193579673419 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 -2.063703625527 2.560129326171 0.193579673419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.063703625527 2.560129326171 0.193579673419 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.822197773944 1.332912896686 -1.325956668939 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 -3.822197773944 1.332912896686 -1.325956668939 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 -3.822197773944 1.332912896686 -1.325956668939 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.822197773944 1.332912896686 -1.325956668939 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.950201899428 -2.351642948827 -2.702864041691 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 -4.950201899428 -2.351642948827 -2.702864041691 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.944798992388 2.366132041035 -2.696601489287 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 -4.944798992388 2.366132041035 -2.696601489287 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.187165636623 -1.320661517252 -1.885300486464 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 1.187165636623 -1.320661517252 -1.885300486464 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 1.187165636623 -1.320661517252 -1.885300486464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.187165636623 -1.320661517252 -1.885300486464 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.693004091036 -2.671936625881 -3.314976571751 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 0.693004091036 -2.671936625881 -3.314976571751 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.187330143812 1.326544328459 -1.880030040280 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 1.187330143812 1.326544328459 -1.880030040280 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 1.187330143812 1.326544328459 -1.880030040280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.187330143812 1.326544328459 -1.880030040280 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.698348440839 2.681940967300 -3.308001592595 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 0.698348440839 2.681940967300 -3.308001592595 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.760873045566 4.589515657352 0.021259326813 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 -1.760873045566 4.589515657352 0.021259326813 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.771204528589 -4.589275342989 0.008966658319 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 -1.771204528589 -4.589275342989 0.008966658319 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.327678015769 1.451946650608 2.712652638696 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 -1.327678015769 1.451946650608 2.712652638696 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 -1.327678015769 1.451946650608 2.712652638696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.327678015769 1.451946650608 2.712652638696 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.545756816155 2.186494465329 3.295134262992 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 0.545756816155 2.186494465329 3.295134262992 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.686646191569 2.153541544369 4.148583717483 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 -2.686646191569 2.153541544369 4.148583717483 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.330004379758 -1.460064628296 2.708706890531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.330004379758 -1.460064628296 2.708706890531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.330004379758 -1.460064628296 2.708706890531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.330004379758 -1.460064628296 2.708706890531 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.543203628797 -2.199155487609 3.286335698118 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 0.543203628797 -2.199155487609 3.286335698118 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.687800978966 -2.163371510265 4.144928987142 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 -2.687800978966 -2.163371510265 4.144928987142 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.208518887950 2.200945099458 -0.371505132098 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 3.208518887950 2.200945099458 -0.371505132098 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 3.208518887950 2.200945099458 -0.371505132098 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.208518887950 2.200945099458 -0.371505132098 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.206426793101 -2.202192379131 -0.379511901723 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 3.206426793101 -2.202192379131 -0.379511901723 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 3.206426793101 -2.202192379131 -0.379511901723 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.206426793101 -2.202192379131 -0.379511901723 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462240599178 -0.002985845383 0.678689379266 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 4.462240599178 -0.002985845383 0.678689379266 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 4.462240599178 -0.002985845383 0.678689379266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462240599178 -0.002985845383 0.678689379266 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.192043777102 -0.006742610625 2.735113923512 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 4.192043777102 -0.006742610625 2.735113923512 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.431259640607 -0.002796947906 0.023137714589 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 6.431259640607 -0.002796947906 0.023137714589 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4928743409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481863077 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.78D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.66D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 390 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 -- -19.17048 -19.17037 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18823 -10.18814 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24293 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47588 0.49325 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81615 0.83403 Alpha virt. eigenvalues -- 0.85085 0.85166 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00791 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03800 1.09769 1.09868 1.12962 1.18735 Alpha virt. eigenvalues -- 1.18870 1.22331 1.23676 1.28180 1.29237 Alpha virt. eigenvalues -- 1.37841 1.37966 1.42824 1.44452 1.45103 Alpha virt. eigenvalues -- 1.48255 1.50280 1.51876 1.53106 1.62210 Alpha virt. eigenvalues -- 1.64718 1.66552 1.71389 1.73666 1.77197 Alpha virt. eigenvalues -- 1.77559 1.79562 1.85592 1.86274 1.89940 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96922 1.98783 1.99396 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05746 2.10416 Alpha virt. eigenvalues -- 2.12865 2.15878 2.16381 2.21805 2.24011 Alpha virt. eigenvalues -- 2.25826 2.27021 2.30435 2.31428 2.32077 Alpha virt. eigenvalues -- 2.38540 2.40979 2.41150 2.44510 2.45770 Alpha virt. eigenvalues -- 2.48411 2.52545 2.54766 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67329 2.69129 2.69858 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84921 2.85995 2.94537 Alpha virt. eigenvalues -- 3.11852 3.14233 4.01455 4.14534 4.14961 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67789 4.94103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17048 -19.17037 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00009 -0.00005 2 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00012 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00136 0.00043 0.00029 0.00051 -0.00132 7 3PX -0.00055 0.00023 0.00030 0.00007 -0.00070 8 3PY -0.00005 0.00024 0.00025 -0.00010 -0.00045 9 3PZ -0.00033 0.00018 0.00022 -0.00005 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00006 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00000 0.00006 -0.00005 -0.00022 17 2S -0.00015 0.00003 0.00018 -0.00042 -0.00110 18 2PX 0.00005 0.00001 0.00003 -0.00004 0.00001 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00132 -0.00048 -0.00117 0.00168 0.00520 22 3PX -0.00024 -0.00010 -0.00025 0.00098 0.00114 23 3PY 0.00061 -0.00023 -0.00082 0.00037 0.00185 24 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00009 26 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00030 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00022 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00050 0.00107 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00012 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00053 0.00130 -0.00118 0.00207 -0.00508 37 3PX -0.00009 -0.00024 -0.00025 0.00107 -0.00107 38 3PY 0.00025 -0.00059 0.00082 -0.00052 0.00182 39 3PZ -0.00016 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00004 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00009 0.00013 44 4XZ -0.00001 0.00002 -0.00004 -0.00011 0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00003 0.00013 -0.00008 -0.00018 0.00010 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00047 -0.00135 0.00030 0.00042 0.00135 52 3PX 0.00024 -0.00054 0.00030 0.00002 0.00070 53 3PY -0.00024 0.00004 -0.00026 0.00014 -0.00044 54 3PZ 0.00019 -0.00032 0.00022 -0.00010 0.00075 55 4XX -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 57 4ZZ 0.00000 0.00004 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00000 -0.00001 0.00000 0.00007 -0.00006 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 62 2S -0.00009 0.00009 0.00014 -0.00018 -0.00038 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 64 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 65 7 C 1S 0.00001 0.00000 -0.00014 0.67640 0.72722 66 2S 0.00026 0.00008 -0.00042 0.03339 0.03715 67 2PX 0.00025 -0.00004 0.00001 0.00032 0.00028 68 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 69 2PZ 0.00019 -0.00002 0.00001 0.00056 0.00074 70 3S -0.00216 0.00012 0.00098 -0.00713 -0.02227 71 3PX -0.00099 0.00036 0.00065 0.00013 -0.00052 72 3PY 0.00072 0.00002 0.00051 0.00087 -0.00569 73 3PZ -0.00083 0.00035 0.00076 -0.00096 -0.00439 74 4XX 0.00014 -0.00003 0.00006 -0.00614 -0.00629 75 4YY 0.00010 -0.00010 -0.00004 -0.00617 -0.00594 76 4ZZ 0.00007 -0.00003 -0.00005 -0.00609 -0.00618 77 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 78 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00013 79 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 80 8 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00017 81 2S 0.00007 0.00009 0.00033 0.00145 0.00022 82 9 C 1S 0.00000 0.00001 -0.00014 0.72686 -0.67679 83 2S 0.00007 0.00026 -0.00042 0.03597 -0.03466 84 2PX -0.00005 0.00025 0.00001 0.00034 -0.00026 85 2PY 0.00001 0.00015 0.00013 0.00017 0.00018 86 2PZ -0.00002 0.00019 0.00001 0.00061 -0.00069 87 3S 0.00019 -0.00215 0.00097 -0.00876 0.02173 88 3PX 0.00039 -0.00098 0.00065 0.00009 0.00052 89 3PY 0.00000 -0.00071 -0.00050 -0.00045 -0.00575 90 3PZ 0.00037 -0.00083 0.00075 -0.00129 0.00429 91 4XX -0.00003 0.00014 0.00006 -0.00657 0.00583 92 4YY -0.00010 0.00009 -0.00004 -0.00658 0.00548 93 4ZZ -0.00003 0.00007 -0.00005 -0.00652 0.00573 94 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 95 4XZ -0.00002 0.00009 0.00016 0.00017 -0.00011 96 4YZ 0.00003 0.00008 0.00000 -0.00012 0.00002 97 10 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 98 2S 0.00009 0.00007 0.00033 0.00146 -0.00012 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00005 0.00012 -0.00028 -0.00006 -0.00003 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00011 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00014 104 2S -0.00008 0.00002 -0.00010 -0.00017 0.00034 105 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00013 106 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 107 2PZ 0.00001 -0.00006 0.00002 0.00022 -0.00028 108 3S 0.00072 -0.00020 0.00078 -0.00015 -0.00024 109 3PX 0.00012 0.00004 0.00010 0.00067 -0.00157 110 3PY -0.00018 0.00034 -0.00001 -0.00024 0.00097 111 3PZ -0.00034 0.00050 -0.00057 -0.00028 0.00038 112 4XX -0.00003 0.00004 -0.00006 -0.00008 0.00011 113 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 114 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00016 115 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 116 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 117 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 118 14 H 1S -0.00005 0.00010 -0.00008 -0.00004 0.00016 119 2S -0.00001 -0.00047 0.00006 -0.00042 0.00041 120 15 H 1S 0.00000 -0.00004 0.00002 0.00005 -0.00012 121 2S 0.00010 -0.00016 0.00018 0.00055 -0.00085 122 16 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 123 2S 0.00002 -0.00008 -0.00010 -0.00014 -0.00036 124 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 125 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 126 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 127 3S -0.00023 0.00071 0.00077 -0.00016 0.00023 128 3PX 0.00004 0.00012 0.00010 0.00056 0.00161 129 3PY -0.00035 0.00017 0.00001 0.00017 0.00098 130 3PZ 0.00051 -0.00032 -0.00057 -0.00025 -0.00040 131 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 132 4YY 0.00001 -0.00001 -0.00005 -0.00010 -0.00012 133 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 134 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 135 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 136 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 137 17 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 138 2S -0.00047 -0.00002 0.00006 -0.00038 -0.00044 139 18 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 140 2S -0.00017 0.00009 0.00017 0.00049 0.00089 141 19 O 1S -0.01599 0.99258 -0.00008 -0.00006 0.00016 142 2S -0.00035 0.02571 -0.00007 -0.00004 0.00049 143 2PX 0.00000 -0.00020 -0.00008 0.00009 -0.00004 144 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 145 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 146 3S -0.00039 0.01305 0.00167 0.00087 -0.00464 147 3PX 0.00011 -0.00039 0.00058 -0.00054 0.00091 148 3PY -0.00008 -0.00037 0.00011 0.00050 0.00058 149 3PZ 0.00001 -0.00014 0.00044 -0.00019 0.00017 150 4XX 0.00016 -0.00821 -0.00017 -0.00021 0.00037 151 4YY 0.00011 -0.00829 -0.00050 -0.00008 0.00043 152 4ZZ 0.00017 -0.00821 -0.00007 -0.00017 0.00042 153 4XY -0.00001 0.00001 0.00018 -0.00007 0.00012 154 4XZ -0.00002 -0.00004 -0.00018 -0.00030 0.00033 155 4YZ 0.00000 0.00001 0.00016 -0.00008 0.00011 156 20 O 1S 0.99258 0.01601 -0.00008 -0.00004 -0.00016 157 2S 0.02571 0.00048 -0.00007 0.00000 -0.00049 158 2PX -0.00020 0.00000 -0.00008 0.00008 0.00005 159 2PY 0.00086 0.00000 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00002 -0.00006 0.00006 0.00002 161 3S 0.01306 0.00003 0.00166 0.00052 0.00468 162 3PX -0.00040 0.00009 0.00058 -0.00046 -0.00094 163 3PY 0.00036 0.00009 -0.00011 -0.00054 0.00054 164 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 165 4XX -0.00821 -0.00010 -0.00017 -0.00018 -0.00038 166 4YY -0.00829 -0.00016 -0.00050 -0.00005 -0.00044 167 4ZZ -0.00821 -0.00010 -0.00007 -0.00013 -0.00043 168 4XY -0.00001 0.00001 -0.00018 0.00006 0.00013 169 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 170 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 171 21 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 172 2S 0.00018 0.00019 0.04855 -0.00060 -0.00002 173 2PX -0.00012 -0.00012 -0.00076 -0.00005 0.00000 174 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 175 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 176 3S -0.00193 -0.00200 -0.01409 0.00255 0.00009 177 3PX 0.00035 0.00036 0.00091 -0.00117 -0.00004 178 3PY 0.00075 -0.00073 0.00000 0.00000 0.00010 179 3PZ 0.00033 0.00033 0.00027 -0.00089 -0.00003 180 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 181 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 183 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 184 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00001 185 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 186 22 H 1S 0.00008 0.00008 -0.00008 -0.00011 0.00000 187 2S 0.00016 0.00016 0.00274 0.00000 0.00000 188 23 H 1S 0.00012 0.00012 -0.00018 -0.00010 0.00000 189 2S 0.00008 0.00008 0.00246 0.00002 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18823 -10.18814 -10.18051 -10.18031 -10.16680 1 1 C 1S -0.00176 0.01298 -0.00051 0.00041 0.75039 2 2S 0.00010 0.00003 -0.00022 0.00022 0.03740 3 2PX -0.00009 -0.00006 -0.00005 0.00008 0.00031 4 2PY -0.00008 0.00013 -0.00007 -0.00004 -0.00015 5 2PZ -0.00001 -0.00018 -0.00010 0.00007 0.00003 6 3S -0.00797 0.01011 0.00061 -0.00048 -0.00902 7 3PX -0.00318 0.00396 0.00036 -0.00052 -0.00122 8 3PY -0.00131 0.00046 -0.00006 0.00009 0.00036 9 3PZ -0.00330 0.00387 0.00032 -0.00031 -0.00061 10 4XX 0.00003 -0.00026 -0.00008 0.00005 -0.00712 11 4YY 0.00010 -0.00028 -0.00002 0.00004 -0.00715 12 4ZZ 0.00003 -0.00030 -0.00003 0.00003 -0.00705 13 4XY 0.00000 0.00016 -0.00007 0.00003 0.00000 14 4XZ 0.00000 -0.00003 0.00005 -0.00004 0.00013 15 4YZ -0.00002 0.00015 0.00000 -0.00005 0.00002 16 2 C 1S -0.14525 0.98240 -0.01176 0.01142 -0.01024 17 2S -0.00870 0.05049 -0.00073 0.00062 -0.00067 18 2PX -0.00017 0.00030 -0.00003 -0.00002 0.00020 19 2PY -0.00040 0.00050 -0.00005 0.00000 -0.00009 20 2PZ -0.00004 -0.00003 -0.00012 -0.00008 0.00009 21 3S 0.01255 -0.02604 0.00292 -0.00397 0.00256 22 3PX -0.00042 -0.00026 0.00068 -0.00053 -0.00109 23 3PY 0.00575 -0.00600 0.00036 -0.00099 0.00069 24 3PZ 0.00012 0.00004 0.00173 -0.00183 -0.00078 25 4XX 0.00093 -0.00864 -0.00004 -0.00003 -0.00005 26 4YY 0.00094 -0.00838 0.00005 0.00001 0.00009 27 4ZZ 0.00098 -0.00858 -0.00017 0.00014 -0.00002 28 4XY 0.00000 -0.00014 -0.00004 0.00007 0.00003 29 4XZ 0.00007 0.00017 -0.00004 0.00002 -0.00009 30 4YZ -0.00002 0.00000 -0.00005 0.00003 0.00004 31 3 C 1S 0.98248 0.14472 -0.01142 -0.01149 -0.00881 32 2S 0.05085 0.00626 -0.00071 -0.00063 -0.00058 33 2PX 0.00033 -0.00007 -0.00003 0.00002 0.00019 34 2PY -0.00060 0.00024 0.00005 0.00000 0.00007 35 2PZ -0.00001 -0.00005 -0.00012 0.00008 0.00009 36 3S -0.02858 0.00449 0.00284 0.00402 0.00186 37 3PX -0.00013 -0.00048 0.00067 0.00054 -0.00094 38 3PY 0.00740 -0.00377 -0.00034 -0.00100 -0.00040 39 3PZ 0.00003 0.00012 0.00170 0.00185 -0.00071 40 4XX -0.00854 -0.00160 -0.00004 0.00003 -0.00003 41 4YY -0.00829 -0.00152 0.00005 -0.00001 0.00010 42 4ZZ -0.00850 -0.00154 -0.00016 -0.00015 -0.00001 43 4XY 0.00013 0.00004 0.00003 0.00007 -0.00003 44 4XZ 0.00015 0.00011 -0.00004 -0.00002 -0.00007 45 4YZ 0.00000 0.00002 0.00005 0.00003 -0.00003 46 4 C 1S 0.01282 0.00205 -0.00049 -0.00042 0.64970 47 2S 0.00000 0.00011 -0.00022 -0.00022 0.03228 48 2PX -0.00003 -0.00011 -0.00005 -0.00008 0.00026 49 2PY -0.00015 0.00003 0.00007 -0.00004 0.00018 50 2PZ -0.00017 -0.00007 -0.00010 -0.00007 0.00001 51 3S 0.01197 -0.00472 0.00061 0.00049 -0.00641 52 3PX 0.00471 -0.00190 0.00035 0.00053 -0.00080 53 3PY -0.00084 0.00113 0.00005 0.00009 -0.00091 54 3PZ 0.00465 -0.00204 0.00032 0.00032 -0.00030 55 4XX -0.00026 -0.00004 -0.00008 -0.00005 -0.00620 56 4YY -0.00029 0.00001 -0.00002 -0.00004 -0.00628 57 4ZZ -0.00030 -0.00006 -0.00003 -0.00003 -0.00614 58 4XY -0.00016 -0.00005 0.00007 0.00003 -0.00002 59 4XZ -0.00003 -0.00001 0.00005 0.00004 0.00011 60 4YZ -0.00015 -0.00002 0.00000 -0.00005 -0.00003 61 5 H 1S -0.00012 -0.00001 0.00001 -0.00001 -0.00035 62 2S -0.00091 0.00112 0.00023 -0.00022 0.00135 63 6 H 1S 0.00002 -0.00012 0.00001 0.00001 -0.00030 64 2S 0.00134 -0.00055 0.00023 0.00023 0.00128 65 7 C 1S 0.00013 -0.00031 0.00002 0.00002 0.00000 66 2S 0.00088 -0.00148 -0.00013 0.00037 -0.00016 67 2PX -0.00005 0.00005 0.00002 -0.00001 0.00017 68 2PY -0.00012 -0.00001 -0.00014 -0.00001 0.00000 69 2PZ 0.00004 -0.00004 -0.00016 0.00022 0.00000 70 3S -0.00747 0.00924 0.00013 -0.00317 0.00012 71 3PX 0.00021 -0.00075 0.00030 -0.00094 -0.00111 72 3PY -0.00233 0.00092 0.00053 -0.00201 0.00009 73 3PZ -0.00315 0.00354 0.00072 -0.00203 -0.00045 74 4XX -0.00001 0.00000 -0.00013 0.00014 -0.00010 75 4YY 0.00009 -0.00026 -0.00009 0.00007 -0.00009 76 4ZZ 0.00008 -0.00023 -0.00008 0.00012 -0.00018 77 4XY 0.00005 0.00004 -0.00002 0.00004 0.00006 78 4XZ -0.00001 -0.00010 0.00004 -0.00007 -0.00009 79 4YZ -0.00006 -0.00005 -0.00005 -0.00004 0.00006 80 8 H 1S 0.00007 -0.00023 0.00008 -0.00013 -0.00015 81 2S -0.00078 0.00027 0.00058 -0.00113 -0.00010 82 9 C 1S -0.00033 0.00003 0.00002 -0.00002 0.00000 83 2S -0.00167 0.00042 -0.00012 -0.00037 -0.00015 84 2PX 0.00006 -0.00003 0.00002 0.00001 0.00016 85 2PY -0.00002 0.00012 0.00014 -0.00001 0.00001 86 2PZ -0.00005 0.00003 -0.00016 -0.00022 -0.00001 87 3S 0.01101 -0.00450 0.00007 0.00317 0.00024 88 3PX -0.00079 -0.00001 0.00028 0.00094 -0.00082 89 3PY -0.00157 0.00198 -0.00049 -0.00202 -0.00014 90 3PZ 0.00430 -0.00200 0.00069 0.00203 -0.00022 91 4XX 0.00000 -0.00001 -0.00013 -0.00014 -0.00009 92 4YY -0.00028 0.00001 -0.00009 -0.00007 -0.00008 93 4ZZ -0.00024 0.00001 -0.00007 -0.00012 -0.00016 94 4XY -0.00002 -0.00006 0.00002 0.00004 -0.00006 95 4XZ -0.00009 -0.00003 0.00004 0.00007 -0.00007 96 4YZ 0.00003 0.00007 0.00005 -0.00004 -0.00005 97 10 H 1S -0.00023 0.00000 0.00008 0.00013 -0.00011 98 2S 0.00049 -0.00067 0.00056 0.00114 -0.00004 99 11 H 1S -0.00017 0.00003 -0.00011 -0.00006 -0.00003 100 2S 0.00100 0.00136 -0.00005 -0.00007 0.00011 101 12 H 1S 0.00007 -0.00016 -0.00011 0.00006 -0.00003 102 2S 0.00102 0.00134 -0.00005 0.00007 0.00015 103 13 C 1S 0.01578 0.00243 0.69568 0.70857 0.00025 104 2S 0.00031 0.00020 0.03497 0.03636 -0.00016 105 2PX 0.00007 -0.00002 0.00002 0.00002 0.00011 106 2PY -0.00006 0.00005 0.00001 -0.00006 0.00005 107 2PZ -0.00020 0.00020 -0.00016 -0.00020 0.00003 108 3S 0.00926 -0.00305 -0.01047 -0.02013 0.00045 109 3PX -0.00196 0.00103 -0.00006 -0.00001 -0.00039 110 3PY -0.00032 0.00075 -0.00120 0.00281 0.00001 111 3PZ -0.00375 0.00102 0.00087 0.00201 -0.00025 112 4XX -0.00027 -0.00009 -0.00623 -0.00608 -0.00008 113 4YY -0.00030 -0.00007 -0.00658 -0.00601 -0.00005 114 4ZZ -0.00031 -0.00014 -0.00631 -0.00617 0.00000 115 4XY 0.00007 0.00000 -0.00001 0.00000 -0.00001 116 4XZ -0.00007 -0.00002 -0.00002 -0.00004 0.00004 117 4YZ 0.00023 0.00004 0.00005 -0.00005 -0.00001 118 14 H 1S -0.00022 0.00003 -0.00008 0.00033 0.00000 119 2S 0.00054 -0.00029 0.00214 0.00208 0.00031 120 15 H 1S -0.00040 0.00015 -0.00009 0.00021 -0.00005 121 2S -0.00004 0.00019 0.00171 0.00173 -0.00015 122 16 C 1S -0.00226 0.01600 0.70831 -0.69593 0.00028 123 2S 0.00010 0.00036 0.03562 -0.03573 -0.00018 124 2PX -0.00004 0.00006 0.00002 -0.00002 0.00012 125 2PY -0.00006 0.00004 -0.00001 -0.00006 -0.00004 126 2PZ 0.00025 -0.00013 -0.00016 0.00020 0.00005 127 3S -0.00559 0.00798 -0.01084 0.01995 0.00040 128 3PX 0.00155 -0.00159 -0.00006 0.00001 -0.00043 129 3PY -0.00082 0.00011 0.00115 0.00284 0.00000 130 3PZ 0.00205 -0.00329 0.00092 -0.00199 -0.00024 131 4XX -0.00001 -0.00028 -0.00634 0.00597 -0.00009 132 4YY 0.00002 -0.00031 -0.00668 0.00589 -0.00005 133 4ZZ -0.00005 -0.00034 -0.00642 0.00606 0.00000 134 4XY 0.00002 -0.00007 0.00001 0.00000 0.00000 135 4XZ 0.00001 -0.00007 -0.00002 0.00004 0.00004 136 4YZ 0.00003 -0.00023 -0.00005 -0.00006 0.00001 137 17 H 1S 0.00009 -0.00020 -0.00007 -0.00033 0.00001 138 2S -0.00044 0.00044 0.00218 -0.00204 0.00036 139 18 H 1S 0.00026 -0.00034 -0.00009 -0.00021 -0.00005 140 2S 0.00019 0.00002 0.00174 -0.00170 -0.00016 141 19 O 1S 0.00011 -0.00004 0.00005 -0.00001 -0.00003 142 2S 0.00056 -0.00021 0.00023 0.00000 -0.00015 143 2PX -0.00004 0.00002 0.00001 0.00005 0.00000 144 2PY -0.00002 0.00000 -0.00001 0.00005 0.00001 145 2PZ -0.00002 -0.00004 0.00002 -0.00002 0.00003 146 3S -0.00367 0.00151 -0.00127 -0.00068 0.00078 147 3PX 0.00151 -0.00055 0.00012 0.00029 -0.00021 148 3PY 0.00050 -0.00035 0.00039 0.00006 -0.00013 149 3PZ 0.00054 0.00006 -0.00016 0.00022 -0.00027 150 4XX 0.00013 -0.00004 0.00015 -0.00008 -0.00007 151 4YY 0.00030 -0.00012 0.00006 -0.00005 -0.00009 152 4ZZ 0.00037 -0.00010 0.00014 -0.00005 -0.00007 153 4XY -0.00008 0.00004 -0.00002 -0.00002 0.00003 154 4XZ -0.00005 0.00000 -0.00001 0.00001 0.00005 155 4YZ 0.00001 0.00001 0.00001 -0.00005 0.00003 156 20 O 1S -0.00007 0.00010 0.00005 0.00001 -0.00004 157 2S -0.00036 0.00048 0.00023 0.00001 -0.00020 158 2PX 0.00003 -0.00003 0.00001 -0.00005 0.00000 159 2PY -0.00001 0.00002 0.00001 0.00005 -0.00001 160 2PZ -0.00003 -0.00003 0.00002 0.00002 0.00003 161 3S 0.00250 -0.00309 -0.00129 0.00065 0.00107 162 3PX -0.00096 0.00129 0.00012 -0.00029 -0.00028 163 3PY 0.00047 -0.00038 -0.00040 0.00006 0.00017 164 3PZ -0.00010 0.00054 -0.00016 -0.00022 -0.00033 165 4XX -0.00007 0.00012 0.00015 0.00009 -0.00009 166 4YY -0.00020 0.00025 0.00006 0.00005 -0.00011 167 4ZZ -0.00020 0.00032 0.00014 0.00006 -0.00009 168 4XY -0.00006 0.00007 0.00003 -0.00002 -0.00004 169 4XZ 0.00001 -0.00005 -0.00001 -0.00001 0.00005 170 4YZ -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 171 21 C 1S 0.00001 0.00002 -0.00001 0.00000 -0.00001 172 2S 0.00012 0.00016 -0.00010 0.00000 -0.00007 173 2PX -0.00008 -0.00011 0.00007 0.00000 -0.00001 174 2PY 0.00011 -0.00008 0.00000 -0.00001 0.00000 175 2PZ 0.00004 0.00005 -0.00011 0.00000 0.00005 176 3S -0.00053 -0.00072 0.00120 0.00001 0.00029 177 3PX 0.00046 0.00062 -0.00060 -0.00001 0.00004 178 3PY -0.00028 0.00021 0.00000 -0.00028 -0.00001 179 3PZ -0.00024 -0.00032 0.00045 0.00000 -0.00013 180 4XX 0.00005 0.00007 -0.00010 0.00000 -0.00002 181 4YY 0.00003 0.00004 0.00001 0.00000 0.00000 182 4ZZ 0.00005 0.00007 -0.00004 0.00000 -0.00004 183 4XY -0.00003 0.00002 0.00000 0.00005 0.00000 184 4XZ -0.00002 -0.00002 0.00002 0.00000 0.00000 185 4YZ 0.00002 -0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00008 0.00010 -0.00006 0.00000 0.00002 187 2S 0.00024 0.00031 -0.00089 -0.00001 -0.00002 188 23 H 1S -0.00003 -0.00004 0.00000 0.00000 -0.00003 189 2S -0.00019 -0.00026 0.00024 0.00000 -0.00009 11 12 13 14 15 O O O O O Eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 1 1 C 1S -0.65003 -0.00094 0.00030 -0.09186 0.01270 2 2S -0.03315 0.00375 -0.00363 0.17473 -0.02335 3 2PX -0.00029 0.00150 -0.00099 0.04118 0.00113 4 2PY -0.00022 0.00057 0.00087 0.02787 -0.00374 5 2PZ -0.00010 0.00031 -0.00014 0.03307 -0.01105 6 3S 0.01758 -0.00648 0.02763 0.10358 -0.02390 7 3PX 0.00286 -0.00399 0.01211 0.00028 -0.00236 8 3PY 0.00393 0.00009 0.00994 0.00208 0.00038 9 3PZ 0.00209 -0.00167 0.00753 -0.00222 -0.00386 10 4XX 0.00592 0.00008 0.00000 -0.00362 0.00147 11 4YY 0.00562 0.00030 -0.00002 0.00259 -0.00033 12 4ZZ 0.00585 0.00036 -0.00036 -0.00367 0.00008 13 4XY 0.00012 0.00007 0.00025 -0.00007 0.00030 14 4XZ -0.00013 -0.00004 0.00016 0.00696 -0.00167 15 4YZ 0.00003 0.00002 0.00007 0.00033 -0.00008 16 2 C 1S 0.00870 -0.00349 0.00424 -0.09166 0.01485 17 2S 0.00053 0.00423 -0.00161 0.16952 -0.03009 18 2PX -0.00006 0.00313 -0.00320 -0.02084 0.01382 19 2PY 0.00010 0.00118 0.00050 0.04687 -0.00906 20 2PZ 0.00002 -0.00056 0.00103 0.00245 -0.02524 21 3S -0.00456 0.01162 -0.03315 0.13666 -0.01399 22 3PX 0.00102 0.00013 -0.00450 -0.00037 0.00068 23 3PY -0.00190 0.00450 -0.01659 0.01691 0.00259 24 3PZ 0.00042 -0.00170 -0.00140 -0.00202 -0.01018 25 4XX 0.00010 0.00050 -0.00053 -0.00527 0.00219 26 4YY 0.00007 -0.00036 0.00088 0.00069 -0.00030 27 4ZZ 0.00003 -0.00025 0.00075 -0.00070 -0.00124 28 4XY -0.00005 0.00014 -0.00021 -0.00331 0.00109 29 4XZ 0.00014 -0.00009 0.00001 0.00541 -0.00270 30 4YZ -0.00007 -0.00015 0.00006 0.00055 -0.00223 31 3 C 1S -0.00999 -0.00351 -0.00428 -0.09172 0.01428 32 2S -0.00062 0.00426 0.00168 0.16962 -0.02901 33 2PX 0.00009 0.00315 0.00325 -0.02098 0.01388 34 2PY 0.00011 -0.00118 0.00049 -0.04681 0.00905 35 2PZ -0.00001 -0.00056 -0.00104 0.00235 -0.02529 36 3S 0.00487 0.01165 0.03322 0.13688 -0.01300 37 3PX -0.00117 0.00010 0.00448 -0.00042 0.00066 38 3PY -0.00197 -0.00451 -0.01660 -0.01697 -0.00262 39 3PZ -0.00052 -0.00174 0.00137 -0.00209 -0.01025 40 4XX -0.00011 0.00051 0.00055 -0.00525 0.00217 41 4YY -0.00006 -0.00036 -0.00088 0.00068 -0.00031 42 4ZZ -0.00004 -0.00025 -0.00075 -0.00070 -0.00123 43 4XY -0.00005 -0.00014 -0.00021 0.00331 -0.00109 44 4XZ -0.00015 -0.00009 -0.00002 0.00540 -0.00268 45 4YZ -0.00007 0.00015 0.00006 -0.00056 0.00224 46 4 C 1S 0.75067 -0.00094 -0.00031 -0.09187 0.01244 47 2S 0.03816 0.00376 0.00365 0.17474 -0.02282 48 2PX 0.00033 0.00151 0.00101 0.04115 0.00135 49 2PY -0.00020 -0.00057 0.00087 -0.02804 0.00408 50 2PZ 0.00010 0.00031 0.00015 0.03299 -0.01089 51 3S -0.01869 -0.00651 -0.02761 0.10349 -0.02374 52 3PX -0.00300 -0.00402 -0.01209 0.00023 -0.00245 53 3PY 0.00385 -0.00009 0.00999 -0.00206 -0.00027 54 3PZ -0.00215 -0.00168 -0.00749 -0.00225 -0.00393 55 4XX -0.00688 0.00008 0.00000 -0.00361 0.00147 56 4YY -0.00659 0.00030 0.00002 0.00259 -0.00035 57 4ZZ -0.00680 0.00036 0.00036 -0.00367 0.00009 58 4XY 0.00012 -0.00007 0.00025 0.00007 -0.00029 59 4XZ 0.00015 -0.00004 -0.00016 0.00696 -0.00164 60 4YZ 0.00002 -0.00002 0.00006 -0.00033 0.00010 61 5 H 1S 0.00026 0.00033 -0.00007 0.03484 -0.00503 62 2S -0.00040 -0.00067 0.00394 0.00122 -0.00115 63 6 H 1S -0.00031 0.00033 0.00008 0.03484 -0.00489 64 2S 0.00059 -0.00067 -0.00394 0.00121 -0.00116 65 7 C 1S 0.00000 -0.05642 0.04367 -0.03254 -0.11995 66 2S 0.00001 0.10546 -0.08732 0.06486 0.24079 67 2PX -0.00009 0.05784 -0.05825 -0.02168 0.01750 68 2PY -0.00004 0.00877 0.04400 0.01706 0.06515 69 2PZ -0.00004 0.04234 -0.04273 0.00303 -0.01056 70 3S 0.00080 0.03625 0.01261 0.04230 0.17424 71 3PX 0.00198 -0.00347 0.01782 -0.00483 -0.00341 72 3PY 0.00038 0.00017 0.01928 0.00200 0.00946 73 3PZ 0.00154 -0.00405 0.02699 -0.00042 -0.00460 74 4XX 0.00006 0.00366 -0.00622 -0.00186 -0.00941 75 4YY 0.00007 -0.00089 0.00785 0.00172 0.00679 76 4ZZ 0.00008 -0.00108 -0.00158 -0.00137 -0.00773 77 4XY 0.00003 -0.00217 0.00596 0.00016 -0.00009 78 4XZ 0.00007 0.01065 -0.01090 -0.00113 0.00435 79 4YZ -0.00006 -0.00090 0.00349 0.00119 0.00232 80 8 H 1S 0.00028 0.01384 -0.01630 0.01892 0.06698 81 2S 0.00044 -0.00293 0.00853 0.00229 0.01227 82 9 C 1S 0.00000 -0.05634 -0.04371 -0.03260 -0.12002 83 2S -0.00004 0.10531 0.08741 0.06496 0.24092 84 2PX 0.00011 0.05775 0.05831 -0.02176 0.01748 85 2PY -0.00004 -0.00903 0.04374 -0.01701 -0.06506 86 2PZ 0.00004 0.04219 0.04287 0.00298 -0.01088 87 3S -0.00077 0.03630 -0.01262 0.04245 0.17452 88 3PX -0.00212 -0.00343 -0.01779 -0.00482 -0.00342 89 3PY 0.00038 -0.00022 0.01938 -0.00200 -0.00945 90 3PZ -0.00159 -0.00399 -0.02693 -0.00039 -0.00459 91 4XX -0.00008 0.00366 0.00624 -0.00185 -0.00940 92 4YY -0.00008 -0.00088 -0.00788 0.00172 0.00678 93 4ZZ -0.00010 -0.00108 0.00160 -0.00138 -0.00772 94 4XY 0.00003 0.00211 0.00591 -0.00016 0.00008 95 4XZ -0.00008 0.01063 0.01092 -0.00114 0.00432 96 4YZ -0.00006 0.00088 0.00343 -0.00117 -0.00226 97 10 H 1S -0.00030 0.01383 0.01631 0.01894 0.06708 98 2S -0.00045 -0.00289 -0.00850 0.00230 0.01231 99 11 H 1S 0.00003 0.00106 0.00182 0.03711 -0.00403 100 2S 0.00029 0.00228 0.00533 0.00648 0.00060 101 12 H 1S -0.00003 0.00105 -0.00180 0.03707 -0.00438 102 2S -0.00027 0.00227 -0.00533 0.00646 0.00053 103 13 C 1S 0.00021 -0.00262 -0.00166 -0.08044 0.04363 104 2S -0.00017 0.00430 0.00400 0.15085 -0.08303 105 2PX 0.00009 0.00180 0.00198 -0.01352 0.00535 106 2PY -0.00003 -0.00008 0.00141 -0.01998 0.01416 107 2PZ 0.00010 -0.00186 -0.00112 -0.03663 -0.00107 108 3S -0.00022 0.00026 -0.01383 0.11039 -0.06561 109 3PX -0.00035 0.00146 0.00124 -0.00190 0.00029 110 3PY -0.00007 -0.00127 0.00156 -0.00198 0.00519 111 3PZ -0.00002 -0.00046 0.00518 -0.00120 0.00015 112 4XX -0.00006 0.00026 0.00055 -0.00240 0.00063 113 4YY -0.00005 -0.00003 -0.00028 0.00156 -0.00109 114 4ZZ -0.00002 -0.00007 -0.00005 0.00118 0.00161 115 4XY 0.00005 -0.00007 0.00005 -0.00020 -0.00008 116 4XZ 0.00002 -0.00046 -0.00060 0.00196 -0.00056 117 4YZ 0.00002 -0.00010 -0.00019 -0.00017 -0.00038 118 14 H 1S 0.00002 0.00299 0.00378 0.03507 -0.02456 119 2S 0.00035 0.00219 0.00233 0.00091 -0.00814 120 15 H 1S -0.00005 0.00063 0.00069 0.03683 -0.02602 121 2S -0.00009 0.00090 0.00012 0.00252 -0.00631 122 16 C 1S -0.00017 -0.00262 0.00164 -0.08042 0.04387 123 2S 0.00014 0.00429 -0.00396 0.15080 -0.08351 124 2PX -0.00008 0.00180 -0.00197 -0.01351 0.00538 125 2PY -0.00004 0.00009 0.00141 0.02013 -0.01393 126 2PZ -0.00010 -0.00185 0.00111 -0.03654 -0.00092 127 3S 0.00028 0.00025 0.01383 0.11041 -0.06594 128 3PX 0.00029 0.00147 -0.00125 -0.00187 0.00031 129 3PY -0.00007 0.00128 0.00158 0.00201 -0.00510 130 3PZ -0.00002 -0.00044 -0.00518 -0.00121 0.00014 131 4XX 0.00005 0.00026 -0.00055 -0.00240 0.00063 132 4YY 0.00004 -0.00003 0.00028 0.00156 -0.00106 133 4ZZ 0.00002 -0.00007 0.00005 0.00117 0.00158 134 4XY 0.00005 0.00007 0.00005 0.00020 0.00007 135 4XZ -0.00001 -0.00046 0.00060 0.00197 -0.00056 136 4YZ 0.00002 0.00010 -0.00019 0.00017 0.00036 137 17 H 1S -0.00001 0.00299 -0.00377 0.03507 -0.02469 138 2S -0.00030 0.00219 -0.00232 0.00090 -0.00817 139 18 H 1S 0.00004 0.00063 -0.00069 0.03681 -0.02615 140 2S 0.00007 0.00090 -0.00012 0.00252 -0.00631 141 19 O 1S -0.00007 -0.13150 -0.15249 0.01289 0.01407 142 2S -0.00032 0.28387 0.33390 -0.02911 -0.03276 143 2PX 0.00001 -0.01984 -0.02768 -0.02474 -0.11594 144 2PY 0.00000 -0.08312 -0.05810 0.01110 0.03232 145 2PZ 0.00003 -0.01144 -0.01742 -0.01196 -0.09700 146 3S 0.00205 0.29398 0.36354 -0.03439 -0.03849 147 3PX -0.00051 -0.00848 -0.02303 -0.01115 -0.05256 148 3PY -0.00026 -0.05296 -0.03746 0.00642 0.01458 149 3PZ -0.00046 -0.00427 -0.01279 -0.00533 -0.04510 150 4XX -0.00014 -0.00151 0.00004 0.00164 0.00328 151 4YY -0.00020 0.00679 -0.00067 -0.00146 -0.00540 152 4ZZ -0.00017 -0.00501 -0.00427 0.00068 0.00157 153 4XY 0.00005 -0.00030 0.00144 0.00251 0.01099 154 4XZ 0.00004 0.00753 0.00810 0.00020 0.00384 155 4YZ 0.00004 -0.00113 0.00026 0.00147 0.00923 156 20 O 1S 0.00006 -0.13168 0.15234 0.01284 0.01405 157 2S 0.00030 0.28429 -0.33359 -0.02901 -0.03272 158 2PX -0.00001 -0.01983 0.02765 -0.02471 -0.11593 159 2PY 0.00000 0.08325 -0.05807 -0.01101 -0.03183 160 2PZ -0.00003 -0.01121 0.01728 -0.01199 -0.09714 161 3S -0.00191 0.29442 -0.36318 -0.03421 -0.03843 162 3PX 0.00048 -0.00846 0.02298 -0.01117 -0.05257 163 3PY -0.00024 0.05303 -0.03745 -0.00638 -0.01436 164 3PZ 0.00041 -0.00410 0.01268 -0.00536 -0.04517 165 4XX 0.00013 -0.00152 -0.00004 0.00164 0.00326 166 4YY 0.00018 0.00678 0.00067 -0.00146 -0.00533 167 4ZZ 0.00015 -0.00501 0.00426 0.00066 0.00152 168 4XY 0.00004 0.00029 0.00147 -0.00251 -0.01101 169 4XZ -0.00004 0.00754 -0.00809 0.00019 0.00379 170 4YZ 0.00003 0.00117 0.00026 -0.00148 -0.00927 171 21 C 1S 0.00000 -0.08050 -0.00008 0.02323 0.11250 172 2S -0.00001 0.15611 0.00016 -0.04843 -0.23458 173 2PX 0.00000 -0.06238 0.00000 0.00426 -0.00530 174 2PY -0.00003 0.00007 0.11948 -0.00005 0.00000 175 2PZ 0.00000 -0.05125 0.00017 0.00826 -0.00691 176 3S 0.00002 0.03112 0.00006 -0.02838 -0.17370 177 3PX 0.00000 0.00955 0.00001 -0.00529 -0.00682 178 3PY 0.00008 -0.00002 0.00752 0.00000 0.00002 179 3PZ -0.00001 0.01048 0.00003 -0.00040 -0.00799 180 4XX 0.00000 0.00017 -0.00002 0.00117 0.00444 181 4YY 0.00000 0.00686 0.00007 -0.00156 -0.00232 182 4ZZ 0.00000 -0.00290 -0.00005 0.00066 0.00314 183 4XY -0.00001 0.00000 -0.01777 0.00000 -0.00001 184 4XZ 0.00000 0.00824 -0.00003 -0.00028 0.00418 185 4YZ 0.00001 0.00002 -0.01492 0.00000 -0.00001 186 22 H 1S 0.00000 0.02612 0.00003 -0.01071 -0.07571 187 2S 0.00000 -0.00121 -0.00001 0.00166 -0.01750 188 23 H 1S 0.00000 0.02579 0.00003 -0.01291 -0.07330 189 2S -0.00001 0.00165 0.00000 -0.00023 -0.01637 16 17 18 19 20 O O O O O Eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 1 1 C 1S -0.10887 0.06267 0.01846 -0.02304 0.07946 2 2S 0.21042 -0.12419 -0.03692 0.04673 -0.16117 3 2PX 0.00810 -0.04497 0.01548 0.00965 -0.01731 4 2PY 0.05055 0.07696 -0.01044 -0.02948 0.10326 5 2PZ -0.00726 -0.03704 -0.00036 -0.00922 -0.00302 6 3S 0.15862 -0.07003 -0.03567 0.03006 -0.12887 7 3PX -0.00103 0.00716 0.00403 -0.00462 0.00748 8 3PY 0.00430 0.01916 -0.00066 -0.00726 0.03878 9 3PZ -0.00735 0.00940 -0.00308 -0.00905 0.01426 10 4XX -0.00625 -0.00056 0.00245 0.00022 0.00096 11 4YY 0.00469 0.00631 -0.00128 -0.00220 0.00722 12 4ZZ -0.00665 -0.00054 0.00022 -0.00124 0.00088 13 4XY 0.00112 0.00399 0.00010 -0.00053 0.00050 14 4XZ 0.00516 -0.00713 -0.00154 0.00103 -0.00644 15 4YZ 0.00168 0.00278 -0.00051 0.00134 -0.00150 16 2 C 1S -0.01086 0.12471 0.00019 0.00416 0.02265 17 2S 0.02062 -0.24104 -0.00198 -0.01035 -0.04755 18 2PX -0.06192 0.02250 0.01764 -0.01359 0.09991 19 2PY 0.01252 -0.00558 0.00230 -0.00305 -0.00842 20 2PZ -0.08874 -0.00540 -0.00800 -0.08418 0.12192 21 3S 0.01893 -0.21180 0.00889 0.00220 -0.04109 22 3PX -0.00960 0.00298 0.00014 -0.00273 0.02519 23 3PY 0.00549 -0.00211 0.00642 0.00294 0.00163 24 3PZ -0.01481 0.00444 -0.00418 -0.03094 0.02916 25 4XX 0.00192 0.00651 -0.00089 0.00322 -0.00177 26 4YY 0.00047 0.00091 0.00012 -0.00001 -0.00053 27 4ZZ -0.00515 0.00121 0.00018 -0.00348 0.00583 28 4XY -0.00530 0.00368 0.00189 -0.00116 0.00391 29 4XZ 0.00207 -0.00602 -0.00145 -0.00206 -0.00363 30 4YZ -0.00732 -0.00121 -0.00080 -0.00306 0.00468 31 3 C 1S -0.00912 -0.12487 0.00028 -0.00375 -0.02224 32 2S 0.01725 0.24136 -0.00218 0.00953 0.04673 33 2PX -0.06160 -0.02345 0.01768 0.01336 -0.10001 34 2PY -0.01206 -0.00567 -0.00239 -0.00370 -0.00822 35 2PZ -0.08878 0.00429 -0.00831 0.08426 -0.12184 36 3S 0.01595 0.21212 0.00885 -0.00294 0.04034 37 3PX -0.00955 -0.00313 0.00011 0.00265 -0.02523 38 3PY -0.00537 -0.00213 -0.00649 0.00267 0.00162 39 3PZ -0.01477 -0.00461 -0.00430 0.03101 -0.02911 40 4XX 0.00204 -0.00647 -0.00089 -0.00321 0.00182 41 4YY 0.00043 -0.00092 0.00012 0.00002 0.00048 42 4ZZ -0.00510 -0.00128 0.00018 0.00350 -0.00578 43 4XY 0.00524 0.00374 -0.00190 -0.00117 0.00389 44 4XZ 0.00202 0.00604 -0.00148 0.00206 0.00367 45 4YZ 0.00734 -0.00112 0.00082 -0.00307 0.00470 46 4 C 1S -0.10797 -0.06413 0.01845 0.02284 -0.07974 47 2S 0.20861 0.12701 -0.03689 -0.04634 0.16172 48 2PX 0.00735 0.04527 0.01553 -0.00996 0.01725 49 2PY -0.05165 0.07603 0.01040 -0.02994 0.10259 50 2PZ -0.00791 0.03712 -0.00038 0.00895 0.00293 51 3S 0.15768 0.07218 -0.03580 -0.02969 0.12940 52 3PX -0.00090 -0.00712 0.00396 0.00454 -0.00747 53 3PY -0.00458 0.01914 0.00067 -0.00738 0.03871 54 3PZ -0.00718 -0.00944 -0.00315 0.00895 -0.01428 55 4XX -0.00626 0.00050 0.00246 -0.00024 -0.00098 56 4YY 0.00479 -0.00627 -0.00129 0.00221 -0.00720 57 4ZZ -0.00667 0.00046 0.00022 0.00123 -0.00091 58 4XY -0.00116 0.00394 -0.00010 -0.00054 0.00044 59 4XZ 0.00505 0.00722 -0.00154 -0.00103 0.00644 60 4YZ -0.00170 0.00272 0.00050 0.00133 -0.00156 61 5 H 1S 0.06224 -0.03687 -0.01525 0.02455 -0.08061 62 2S 0.01302 -0.00259 -0.00580 0.00885 -0.02756 63 6 H 1S 0.06170 0.03771 -0.01523 -0.02438 0.08088 64 2S 0.01300 0.00276 -0.00581 -0.00879 0.02766 65 7 C 1S 0.01736 0.01809 -0.07086 -0.08794 -0.04651 66 2S -0.03493 -0.03260 0.14470 0.18035 0.09463 67 2PX -0.01055 0.01852 -0.08179 0.01547 0.01858 68 2PY -0.00955 0.02176 0.15200 -0.12155 -0.06468 69 2PZ -0.00824 -0.00125 -0.07394 -0.02528 -0.00354 70 3S -0.02758 -0.04843 0.12997 0.17921 0.10391 71 3PX -0.00192 0.00585 -0.02269 -0.00686 0.00825 72 3PY -0.00058 -0.00309 0.02762 -0.02439 -0.01022 73 3PZ -0.00286 -0.00724 -0.01781 -0.01064 0.00463 74 4XX 0.00251 0.00041 -0.01323 -0.00269 -0.00280 75 4YY -0.00095 0.00131 0.00727 -0.00484 -0.00264 76 4ZZ -0.00002 0.00036 -0.00579 -0.00086 0.00057 77 4XY 0.00032 -0.00169 0.00774 -0.00231 -0.00250 78 4XZ -0.00045 0.00092 -0.00630 0.00620 0.00366 79 4YZ -0.00013 -0.00053 0.00709 0.00513 0.00147 80 8 H 1S -0.00539 -0.02102 0.04652 0.11456 0.05445 81 2S 0.00019 -0.00909 0.01215 0.04891 0.02454 82 9 C 1S 0.01759 -0.01737 -0.07108 0.08766 0.04647 83 2S -0.03534 0.03113 0.14514 -0.17975 -0.09455 84 2PX -0.01032 -0.01895 -0.08174 -0.01579 -0.01870 85 2PY 0.00930 0.02219 -0.15139 -0.12213 -0.06466 86 2PZ -0.00823 0.00130 -0.07457 0.02468 0.00322 87 3S -0.02825 0.04739 0.13047 -0.17880 -0.10391 88 3PX -0.00184 -0.00592 -0.02271 0.00678 -0.00829 89 3PY 0.00065 -0.00301 -0.02752 -0.02460 -0.01024 90 3PZ -0.00297 0.00722 -0.01793 0.01050 -0.00472 91 4XX 0.00252 -0.00033 -0.01326 0.00263 0.00280 92 4YY -0.00094 -0.00135 0.00731 0.00485 0.00264 93 4ZZ -0.00002 -0.00032 -0.00581 0.00084 -0.00059 94 4XY -0.00030 -0.00170 -0.00769 -0.00232 -0.00250 95 4XZ -0.00043 -0.00098 -0.00633 -0.00619 -0.00365 96 4YZ 0.00013 -0.00052 -0.00702 0.00513 0.00148 97 10 H 1S -0.00567 0.02065 0.04677 -0.11435 -0.05439 98 2S 0.00006 0.00900 0.01226 -0.04883 -0.02450 99 11 H 1S 0.00117 0.07830 -0.00010 -0.00220 0.01126 100 2S 0.00098 0.01823 -0.00146 -0.00382 0.00153 101 12 H 1S 0.00226 -0.07826 0.00000 0.00170 -0.01174 102 2S 0.00124 -0.01823 -0.00142 0.00362 -0.00172 103 13 C 1S 0.10701 -0.06409 0.00544 -0.06170 0.07777 104 2S -0.20564 0.12438 -0.00961 0.12363 -0.15810 105 2PX -0.00981 -0.01508 0.00849 -0.00226 -0.01357 106 2PY 0.03877 0.06404 -0.00073 0.06284 -0.08073 107 2PZ -0.01528 -0.04386 -0.00527 0.00737 -0.01417 108 3S -0.18120 0.10256 -0.01213 0.11994 -0.15182 109 3PX -0.00624 -0.00648 0.00450 0.00359 -0.00949 110 3PY 0.00549 0.01887 -0.00052 0.01719 -0.03456 111 3PZ -0.00584 -0.00283 0.00123 0.00616 -0.01483 112 4XX 0.00097 0.00056 0.00007 0.00276 -0.00388 113 4YY -0.00356 -0.00734 0.00002 -0.00691 0.00872 114 4ZZ 0.00471 0.00542 0.00043 0.00009 0.00032 115 4XY -0.00044 -0.00130 -0.00026 -0.00013 -0.00127 116 4XZ 0.00195 0.00240 -0.00016 -0.00045 0.00235 117 4YZ -0.00136 -0.00378 0.00025 0.00130 -0.00181 118 14 H 1S -0.06656 0.03914 -0.00006 0.05585 -0.07737 119 2S -0.01113 0.00798 -0.00105 0.02332 -0.02482 120 15 H 1S -0.06357 0.04023 -0.00737 0.05726 -0.07079 121 2S -0.01503 0.00568 -0.00297 0.02244 -0.02576 122 16 C 1S 0.10613 0.06545 0.00521 0.06152 -0.07795 123 2S -0.20394 -0.12699 -0.00915 -0.12327 0.15845 124 2PX -0.01007 0.01511 0.00846 0.00243 0.01349 125 2PY -0.03957 0.06338 0.00049 0.06319 -0.08050 126 2PZ -0.01599 0.04381 -0.00530 -0.00688 0.01429 127 3S -0.17982 -0.10490 -0.01164 -0.11961 0.15213 128 3PX -0.00633 0.00642 0.00450 -0.00353 0.00946 129 3PY -0.00571 0.01879 0.00045 0.01732 -0.03453 130 3PZ -0.00589 0.00279 0.00122 -0.00600 0.01486 131 4XX 0.00098 -0.00056 0.00008 -0.00275 0.00388 132 4YY -0.00367 0.00732 0.00000 0.00692 -0.00870 133 4ZZ 0.00479 -0.00537 0.00043 -0.00012 -0.00035 134 4XY 0.00045 -0.00128 0.00027 -0.00011 -0.00129 135 4XZ 0.00199 -0.00239 -0.00015 0.00044 -0.00238 136 4YZ 0.00138 -0.00371 -0.00025 0.00130 -0.00185 137 17 H 1S -0.06602 -0.03998 0.00013 -0.05569 0.07750 138 2S -0.01103 -0.00809 -0.00099 -0.02327 0.02487 139 18 H 1S -0.06303 -0.04103 -0.00717 -0.05709 0.07098 140 2S -0.01495 -0.00587 -0.00290 -0.02237 0.02585 141 19 O 1S -0.00325 0.01145 0.07186 -0.02419 -0.01582 142 2S 0.00754 -0.02524 -0.16636 0.05485 0.03643 143 2PX 0.03205 -0.02137 0.07438 0.15281 0.10563 144 2PY -0.00954 0.00922 -0.08567 -0.04394 -0.02996 145 2PZ 0.01574 -0.00753 0.05842 0.13462 0.07506 146 3S 0.01086 -0.03701 -0.22655 0.07909 0.05563 147 3PX 0.01500 -0.00757 0.03101 0.07048 0.05027 148 3PY -0.00583 0.00587 -0.04602 -0.01993 -0.01502 149 3PZ 0.00551 -0.00222 0.02340 0.06589 0.03246 150 4XX -0.00090 0.00151 0.00042 -0.00498 -0.00281 151 4YY 0.00170 -0.00014 0.01012 0.00242 0.00212 152 4ZZ -0.00042 0.00097 0.00092 -0.00337 -0.00165 153 4XY -0.00277 0.00069 -0.00225 -0.00614 -0.00414 154 4XZ 0.00003 0.00000 0.00083 -0.00481 -0.00176 155 4YZ -0.00153 0.00034 -0.00209 -0.00554 -0.00307 156 20 O 1S -0.00310 -0.01148 0.07176 0.02444 0.01582 157 2S 0.00719 0.02533 -0.16617 -0.05543 -0.03644 158 2PX 0.03177 0.02239 0.07483 -0.15277 -0.10562 159 2PY 0.00933 0.00944 0.08553 -0.04302 -0.02958 160 2PZ 0.01569 0.00833 0.05912 -0.13477 -0.07526 161 3S 0.01036 0.03710 -0.22623 -0.07991 -0.05563 162 3PX 0.01491 0.00806 0.03119 -0.07049 -0.05028 163 3PY 0.00571 0.00600 0.04598 -0.01948 -0.01486 164 3PZ 0.00550 0.00258 0.02374 -0.06598 -0.03257 165 4XX -0.00087 -0.00153 0.00042 0.00497 0.00280 166 4YY 0.00168 0.00019 0.01011 -0.00235 -0.00210 167 4ZZ -0.00040 -0.00097 0.00092 0.00335 0.00164 168 4XY 0.00276 0.00078 0.00227 -0.00617 -0.00415 169 4XZ 0.00004 -0.00002 0.00083 0.00479 0.00175 170 4YZ 0.00154 0.00042 0.00215 -0.00557 -0.00309 171 21 C 1S -0.02684 -0.00048 -0.12593 -0.00017 -0.00001 172 2S 0.05681 0.00101 0.26599 0.00036 0.00002 173 2PX 0.00667 0.00008 0.06994 0.00019 0.00007 174 2PY 0.00018 -0.02598 -0.00040 0.17216 0.11284 175 2PZ -0.00511 -0.00002 0.06010 0.00041 0.00018 176 3S 0.04466 0.00080 0.25264 0.00036 0.00002 177 3PX 0.00814 0.00008 0.02263 0.00005 0.00002 178 3PY 0.00001 -0.00373 -0.00013 0.04738 0.03005 179 3PZ 0.00227 0.00004 0.02334 0.00012 0.00004 180 4XX -0.00134 -0.00002 0.00087 -0.00001 -0.00001 181 4YY 0.00051 -0.00001 -0.01400 0.00001 0.00003 182 4ZZ -0.00064 0.00000 0.00323 -0.00002 -0.00002 183 4XY -0.00001 0.00215 0.00002 -0.01231 -0.00732 184 4XZ -0.00066 -0.00001 -0.00706 -0.00004 -0.00002 185 4YZ -0.00001 0.00243 -0.00002 -0.00976 -0.00690 186 22 H 1S 0.01387 0.00032 0.11964 0.00018 -0.00001 187 2S -0.00391 0.00003 0.03919 0.00007 0.00000 188 23 H 1S 0.02052 0.00035 0.11782 0.00017 0.00002 189 2S 0.00291 0.00007 0.03884 0.00006 0.00001 21 22 23 24 25 O O O O O Eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 1 1 C 1S 0.05786 -0.00585 -0.00601 0.00553 0.06866 2 2S -0.11602 0.01013 0.01322 -0.01077 -0.14102 3 2PX 0.08801 -0.03565 -0.03386 0.11969 0.06748 4 2PY -0.12796 -0.00865 -0.00483 0.12112 0.08159 5 2PZ 0.08037 -0.05549 -0.06820 0.12517 0.06359 6 3S -0.10831 0.02382 0.01910 -0.01951 -0.15354 7 3PX 0.02586 -0.00726 -0.00872 0.03778 0.02548 8 3PY -0.02597 -0.00465 -0.00355 0.03408 0.03602 9 3PZ 0.02628 -0.01632 -0.02275 0.03900 0.02718 10 4XX 0.00658 -0.00037 0.00103 0.00067 0.00255 11 4YY -0.00363 0.00077 0.00125 -0.00222 0.00869 12 4ZZ 0.00336 -0.00009 -0.00099 -0.00282 -0.00200 13 4XY -0.00489 0.00004 0.00049 0.00197 -0.00849 14 4XZ 0.00026 -0.00071 -0.00018 -0.00165 -0.00582 15 4YZ -0.00464 0.00032 0.00042 0.00049 -0.00854 16 2 C 1S -0.10040 0.01558 0.00864 0.01141 -0.06067 17 2S 0.20270 -0.03237 -0.01636 -0.02686 0.12514 18 2PX 0.01269 0.01472 0.05188 -0.00972 0.07957 19 2PY -0.07703 -0.04601 -0.04692 0.19479 -0.12118 20 2PZ -0.00585 -0.01743 -0.02625 0.00125 0.00917 21 3S 0.19299 -0.03427 -0.02157 -0.02388 0.14772 22 3PX 0.01070 0.01151 0.01834 0.00799 0.03121 23 3PY -0.03296 -0.02212 -0.02180 0.08408 -0.04748 24 3PZ -0.00733 -0.00760 -0.00786 0.00768 -0.00615 25 4XX -0.00762 0.00147 0.00369 0.00044 -0.00840 26 4YY 0.00385 -0.00073 0.00073 -0.00233 0.01124 27 4ZZ -0.00803 0.00312 0.00024 -0.00120 -0.00978 28 4XY -0.00101 -0.00025 0.00209 -0.00109 -0.00078 29 4XZ -0.00065 -0.00171 0.00080 -0.00175 -0.00523 30 4YZ 0.00142 0.00018 -0.00131 -0.00127 0.00181 31 3 C 1S -0.10048 0.01557 0.00854 0.01133 0.06068 32 2S 0.20288 -0.03233 -0.01612 -0.02671 -0.12514 33 2PX 0.01253 0.01500 0.05228 -0.00993 -0.07991 34 2PY 0.07701 0.04626 0.04697 -0.19456 -0.12099 35 2PZ -0.00576 -0.01733 -0.02611 0.00070 -0.00948 36 3S 0.19318 -0.03437 -0.02152 -0.02367 -0.14782 37 3PX 0.01068 0.01165 0.01845 0.00790 -0.03133 38 3PY 0.03296 0.02227 0.02191 -0.08415 -0.04742 39 3PZ -0.00725 -0.00755 -0.00779 0.00745 0.00606 40 4XX -0.00762 0.00146 0.00368 0.00044 0.00840 41 4YY 0.00386 -0.00071 0.00075 -0.00234 -0.01124 42 4ZZ -0.00805 0.00312 0.00023 -0.00120 0.00978 43 4XY 0.00103 0.00026 -0.00210 0.00111 -0.00082 44 4XZ -0.00064 -0.00172 0.00079 -0.00175 0.00523 45 4YZ -0.00137 -0.00019 0.00131 0.00125 0.00173 46 4 C 1S 0.05769 -0.00574 -0.00588 0.00566 -0.06866 47 2S -0.11566 0.00989 0.01295 -0.01102 0.14100 48 2PX 0.08834 -0.03562 -0.03377 0.11945 -0.06718 49 2PY 0.12775 0.00874 0.00492 -0.12185 0.08188 50 2PZ 0.08067 -0.05545 -0.06809 0.12485 -0.06324 51 3S -0.10807 0.02369 0.01893 -0.01981 0.15361 52 3PX 0.02588 -0.00717 -0.00863 0.03771 -0.02533 53 3PY 0.02596 0.00465 0.00351 -0.03428 0.03615 54 3PZ 0.02629 -0.01623 -0.02266 0.03892 -0.02702 55 4XX 0.00661 -0.00037 0.00104 0.00067 -0.00259 56 4YY -0.00369 0.00079 0.00127 -0.00219 -0.00862 57 4ZZ 0.00339 -0.00009 -0.00100 -0.00282 0.00195 58 4XY 0.00487 -0.00003 -0.00048 -0.00197 -0.00852 59 4XZ 0.00030 -0.00073 -0.00020 -0.00167 0.00578 60 4YZ 0.00462 -0.00031 -0.00040 -0.00048 -0.00858 61 5 H 1S -0.06393 0.03497 0.03937 -0.11510 -0.13650 62 2S -0.02657 0.02241 0.02505 -0.08175 -0.08574 63 6 H 1S -0.06374 0.03482 0.03915 -0.11526 0.13641 64 2S -0.02651 0.02237 0.02495 -0.08184 0.08567 65 7 C 1S 0.01268 -0.01129 -0.00254 0.00042 0.00052 66 2S -0.02912 0.02325 0.00428 -0.00142 -0.00346 67 2PX -0.03274 -0.04719 -0.05285 -0.05247 -0.05583 68 2PY -0.06534 -0.20803 -0.03749 -0.07084 -0.00314 69 2PZ 0.00852 -0.14895 0.06072 -0.00746 -0.02301 70 3S -0.01276 0.04137 0.01184 0.00771 0.00198 71 3PX -0.00907 -0.00982 -0.02864 -0.02086 -0.01928 72 3PY -0.01992 -0.06521 -0.01359 -0.02152 -0.00888 73 3PZ 0.00786 -0.05099 0.02991 -0.00163 0.00142 74 4XX 0.00199 -0.00186 -0.00641 -0.00146 -0.00225 75 4YY -0.00120 0.00219 0.00006 -0.00026 0.00175 76 4ZZ 0.00207 0.00272 0.00668 0.00316 0.00098 77 4XY -0.00069 -0.00495 -0.00234 -0.00556 0.00606 78 4XZ -0.00179 -0.00161 0.00135 -0.00179 -0.00414 79 4YZ -0.00098 -0.00037 -0.00041 0.00024 0.00248 80 8 H 1S 0.01116 0.13596 0.00224 0.02912 0.02171 81 2S 0.00786 0.08378 0.00497 0.01463 0.01658 82 9 C 1S 0.01318 -0.01132 -0.00253 0.00037 -0.00056 83 2S -0.03017 0.02333 0.00423 -0.00131 0.00356 84 2PX -0.03304 -0.04684 -0.05280 -0.05220 0.05579 85 2PY 0.06460 0.20860 0.03721 0.07085 -0.00319 86 2PZ 0.00897 -0.14822 0.06103 -0.00700 0.02250 87 3S -0.01383 0.04136 0.01197 0.00772 -0.00191 88 3PX -0.00914 -0.00978 -0.02866 -0.02076 0.01925 89 3PY 0.01979 0.06550 0.01346 0.02153 -0.00888 90 3PZ 0.00798 -0.05083 0.03011 -0.00151 -0.00164 91 4XX 0.00202 -0.00186 -0.00639 -0.00144 0.00223 92 4YY -0.00118 0.00214 0.00005 -0.00029 -0.00176 93 4ZZ 0.00208 0.00276 0.00668 0.00316 -0.00096 94 4XY 0.00066 0.00500 0.00234 0.00560 0.00605 95 4XZ -0.00185 -0.00161 0.00136 -0.00176 0.00419 96 4YZ 0.00099 0.00036 0.00040 -0.00025 0.00246 97 10 H 1S 0.01043 0.13595 0.00201 0.02896 -0.02138 98 2S 0.00750 0.08374 0.00486 0.01454 -0.01633 99 11 H 1S 0.11655 0.01270 0.02187 -0.11107 -0.13424 100 2S 0.04981 0.01114 0.01479 -0.06448 -0.08426 101 12 H 1S 0.11652 0.01254 0.02171 -0.11127 0.13427 102 2S 0.04981 0.01104 0.01473 -0.06466 0.08430 103 13 C 1S 0.04258 -0.01093 0.00719 0.00499 -0.04757 104 2S -0.08549 0.02341 -0.01604 -0.00834 0.09544 105 2PX -0.02087 0.01135 0.11066 -0.01843 0.00276 106 2PY 0.08225 0.00269 0.02258 -0.08593 0.03673 107 2PZ -0.10012 0.06090 0.00883 -0.09245 0.10070 108 3S -0.08356 0.02138 -0.01815 -0.03050 0.12905 109 3PX -0.00884 -0.00203 0.04733 -0.00939 0.00621 110 3PY 0.02529 0.00227 0.00263 -0.03824 0.00879 111 3PZ -0.03442 0.02302 -0.00580 -0.03551 0.04443 112 4XX -0.00223 0.00182 0.00381 -0.00453 0.00650 113 4YY -0.00232 0.00128 -0.00082 -0.00069 -0.00799 114 4ZZ 0.00775 -0.00193 -0.00221 0.00160 -0.00277 115 4XY -0.00142 0.00023 0.00060 0.00113 0.00070 116 4XZ 0.00351 -0.00153 0.00046 0.00308 -0.00257 117 4YZ -0.00494 -0.00032 -0.00104 0.00360 0.00968 118 14 H 1S -0.04015 0.02253 0.06299 -0.03824 0.06611 119 2S -0.01545 0.02012 0.05453 -0.01542 0.03477 120 15 H 1S -0.04537 0.02695 -0.03574 -0.04744 0.08688 121 2S -0.02104 0.01429 -0.01691 -0.03213 0.05391 122 16 C 1S 0.04247 -0.01094 0.00707 0.00491 0.04761 123 2S -0.08527 0.02342 -0.01579 -0.00817 -0.09550 124 2PX -0.02105 0.01135 0.11057 -0.01830 -0.00302 125 2PY -0.08206 -0.00286 -0.02289 0.08615 0.03688 126 2PZ -0.10030 0.06086 0.00890 -0.09210 -0.10060 127 3S -0.08331 0.02131 -0.01793 -0.03027 -0.12918 128 3PX -0.00889 -0.00204 0.04726 -0.00932 -0.00634 129 3PY -0.02524 -0.00233 -0.00273 0.03837 0.00890 130 3PZ -0.03446 0.02304 -0.00570 -0.03536 -0.04443 131 4XX -0.00221 0.00181 0.00383 -0.00452 -0.00648 132 4YY -0.00236 0.00127 -0.00084 -0.00068 0.00794 133 4ZZ 0.00777 -0.00192 -0.00222 0.00157 0.00282 134 4XY 0.00141 -0.00023 -0.00061 -0.00113 0.00073 135 4XZ 0.00353 -0.00154 0.00045 0.00308 0.00261 136 4YZ 0.00489 0.00034 0.00103 -0.00362 0.00969 137 17 H 1S -0.04001 0.02249 0.06314 -0.03807 -0.06614 138 2S -0.01542 0.02011 0.05463 -0.01531 -0.03470 139 18 H 1S -0.04530 0.02698 -0.03549 -0.04738 -0.08683 140 2S -0.02101 0.01430 -0.01679 -0.03209 -0.05386 141 19 O 1S -0.00806 -0.02286 -0.00111 -0.01701 -0.00323 142 2S 0.02027 0.05213 0.00200 0.03816 0.00625 143 2PX 0.00371 0.03830 -0.13222 -0.02289 -0.06702 144 2PY 0.03215 0.17752 0.04763 0.09696 0.01107 145 2PZ 0.01508 -0.05114 0.13448 0.03407 -0.06710 146 3S 0.02152 0.07578 0.00330 0.06357 0.01902 147 3PX 0.00582 0.02678 -0.07503 -0.01045 -0.03651 148 3PY 0.01890 0.10536 0.02866 0.05779 0.00363 149 3PZ 0.00967 -0.02503 0.07972 0.02031 -0.03568 150 4XX 0.00210 0.00612 0.00224 0.00317 -0.00071 151 4YY -0.00195 -0.01498 -0.00438 -0.00824 -0.00143 152 4ZZ 0.00090 0.00754 0.00190 0.00242 -0.00012 153 4XY -0.00248 -0.01011 0.00758 -0.00102 0.00305 154 4XZ -0.00009 0.00436 -0.00023 0.00146 0.00053 155 4YZ -0.00224 -0.00184 -0.01078 -0.00480 0.00268 156 20 O 1S -0.00794 -0.02287 -0.00111 -0.01701 0.00313 157 2S 0.01998 0.05217 0.00200 0.03816 -0.00605 158 2PX 0.00259 0.03831 -0.13229 -0.02268 0.06692 159 2PY -0.03253 -0.17746 -0.04804 -0.09712 0.01040 160 2PZ 0.01398 -0.05167 0.13429 0.03403 0.06751 161 3S 0.02110 0.07578 0.00336 0.06355 -0.01859 162 3PX 0.00528 0.02678 -0.07510 -0.01035 0.03644 163 3PY -0.01909 -0.10537 -0.02890 -0.05791 0.00325 164 3PZ 0.00913 -0.02535 0.07961 0.02027 0.03591 165 4XX 0.00213 0.00613 0.00223 0.00317 0.00071 166 4YY -0.00199 -0.01501 -0.00444 -0.00827 0.00137 167 4ZZ 0.00093 0.00755 0.00197 0.00245 0.00015 168 4XY 0.00243 0.01008 -0.00759 0.00101 0.00305 169 4XZ -0.00005 0.00439 -0.00024 0.00147 -0.00051 170 4YZ 0.00219 0.00176 0.01075 0.00477 0.00271 171 21 C 1S -0.00412 -0.01447 -0.00171 0.00101 0.00003 172 2S 0.01026 0.03236 0.00153 -0.00265 -0.00006 173 2PX 0.01817 0.19704 -0.16166 0.02028 -0.00036 174 2PY 0.00059 -0.00027 -0.00044 -0.00036 -0.07634 175 2PZ 0.01337 0.06164 0.29220 0.11457 0.00037 176 3S 0.01064 0.04615 0.01173 0.00614 -0.00005 177 3PX 0.00930 0.07373 -0.07518 0.00512 -0.00013 178 3PY 0.00016 -0.00009 -0.00018 -0.00016 -0.03031 179 3PZ 0.00681 0.01505 0.11746 0.04980 0.00015 180 4XX -0.00072 -0.00217 -0.00518 -0.00282 -0.00002 181 4YY 0.00082 -0.00330 -0.00296 0.00015 0.00000 182 4ZZ -0.00070 0.00216 0.00725 0.00198 0.00002 183 4XY -0.00004 0.00002 0.00001 0.00002 0.00343 184 4XZ -0.00230 -0.01383 -0.00293 -0.00588 0.00000 185 4YZ -0.00003 0.00000 -0.00002 0.00000 0.00250 186 22 H 1S 0.00598 0.03494 0.16511 0.05592 0.00027 187 2S -0.00202 0.02820 0.10302 0.03194 0.00018 188 23 H 1S 0.00938 0.09679 -0.12047 -0.00904 -0.00028 189 2S 0.00390 0.05974 -0.06857 -0.00108 -0.00019 26 27 28 29 30 O O O O O Eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 1 1 C 1S -0.00169 -0.00610 -0.00353 0.00556 -0.00395 2 2S 0.00499 0.00958 0.00963 -0.01245 0.01197 3 2PX -0.02302 -0.00784 -0.05307 -0.15102 0.13019 4 2PY 0.06897 -0.00978 0.01529 0.18300 0.01860 5 2PZ -0.06711 -0.02832 0.01816 -0.07808 0.16169 6 3S -0.00434 0.02681 0.00144 -0.01461 0.01991 7 3PX -0.00747 0.00449 -0.02727 -0.05867 0.01891 8 3PY 0.02261 0.00663 0.00642 0.06703 0.03741 9 3PZ -0.03004 -0.00962 0.01262 -0.02592 0.03726 10 4XX 0.00120 0.00053 -0.00277 -0.00383 0.00131 11 4YY 0.00099 -0.00177 0.00107 0.00236 -0.00742 12 4ZZ -0.00210 -0.00046 0.00214 0.00279 0.00138 13 4XY 0.00179 0.00140 -0.00064 0.00144 -0.00776 14 4XZ -0.00016 -0.00047 0.00132 -0.00122 0.00131 15 4YZ 0.00081 0.00319 0.00079 0.00119 -0.01109 16 2 C 1S 0.00056 0.02364 -0.00212 0.00061 -0.02880 17 2S -0.00416 -0.05009 0.00580 -0.00139 0.06688 18 2PX 0.11523 0.00767 -0.01730 0.12466 -0.10436 19 2PY 0.01084 0.02216 -0.00572 -0.02376 0.25102 20 2PZ 0.02625 -0.02827 0.06184 0.23329 0.02950 21 3S 0.01391 -0.06120 0.00547 0.00536 0.09679 22 3PX 0.04384 0.00028 -0.01278 0.03769 -0.04677 23 3PY 0.02215 0.00396 -0.00256 -0.00159 0.07411 24 3PZ 0.00242 -0.02500 0.02400 0.08414 0.01004 25 4XX 0.00052 0.00141 0.00084 -0.00451 0.00003 26 4YY 0.00166 -0.00321 -0.00034 0.00208 -0.01129 27 4ZZ -0.00150 0.00509 -0.00086 0.00367 0.00285 28 4XY 0.00397 0.00051 -0.00136 0.00136 -0.00223 29 4XZ 0.00388 -0.00186 -0.00059 -0.00423 -0.00024 30 4YZ 0.00039 -0.00102 0.00216 0.00483 -0.00104 31 3 C 1S -0.00285 -0.02346 -0.00218 0.00058 0.02876 32 2S 0.00309 0.05015 0.00594 -0.00134 -0.06681 33 2PX 0.11276 -0.02424 -0.01734 0.12444 0.10528 34 2PY -0.00847 0.02378 0.00597 0.02252 0.25080 35 2PZ 0.03028 0.02436 0.06200 0.23320 -0.02819 36 3S 0.02262 0.05854 0.00560 0.00554 -0.09664 37 3PX 0.04329 -0.00660 -0.01276 0.03758 0.04707 38 3PY -0.02168 0.00719 0.00263 0.00115 0.07408 39 3PZ 0.00610 0.02451 0.02417 0.08411 -0.00973 40 4XX 0.00030 -0.00147 0.00086 -0.00454 -0.00005 41 4YY 0.00208 0.00294 -0.00031 0.00210 0.01131 42 4ZZ -0.00220 -0.00482 -0.00091 0.00367 -0.00287 43 4XY -0.00387 0.00108 0.00137 -0.00132 -0.00221 44 4XZ 0.00411 0.00127 -0.00058 -0.00427 0.00025 45 4YZ -0.00052 -0.00092 -0.00217 -0.00482 -0.00101 46 4 C 1S -0.00090 0.00632 -0.00356 0.00561 0.00393 47 2S 0.00379 -0.01033 0.00969 -0.01255 -0.01193 48 2PX -0.02190 0.01104 -0.05326 -0.15111 -0.13066 49 2PY -0.06932 0.00032 -0.01512 -0.18251 0.01884 50 2PZ -0.06243 0.03752 0.01813 -0.07805 -0.16157 51 3S -0.00786 -0.02587 0.00144 -0.01483 -0.01997 52 3PX -0.00815 -0.00328 -0.02735 -0.05880 -0.01905 53 3PY -0.02128 0.00986 -0.00626 -0.06687 0.03731 54 3PZ -0.02838 0.01380 0.01264 -0.02602 -0.03711 55 4XX 0.00110 -0.00068 -0.00278 -0.00384 -0.00137 56 4YY 0.00122 0.00158 0.00108 0.00236 0.00751 57 4ZZ -0.00200 0.00077 0.00214 0.00279 -0.00141 58 4XY -0.00158 0.00164 0.00064 -0.00139 -0.00773 59 4XZ -0.00008 0.00050 0.00133 -0.00123 -0.00136 60 4YZ -0.00033 0.00328 -0.00080 -0.00115 -0.01107 61 5 H 1S 0.01550 0.02331 0.01000 0.02146 -0.11819 62 2S 0.01054 0.02180 0.00750 0.02075 -0.11367 63 6 H 1S 0.01212 -0.02522 0.01010 0.02103 0.11820 64 2S 0.00736 -0.02303 0.00756 0.02035 0.11372 65 7 C 1S 0.00319 -0.03969 -0.00846 -0.00526 -0.00939 66 2S -0.00919 0.07909 0.02274 0.01014 0.01452 67 2PX -0.01472 -0.13642 0.15770 -0.04203 0.00860 68 2PY 0.00378 -0.07091 -0.02808 0.01898 -0.00478 69 2PZ 0.06578 -0.19950 0.14039 -0.06001 -0.02255 70 3S 0.00469 0.13021 0.01926 0.01841 0.06706 71 3PX -0.00458 -0.04034 0.05935 -0.00974 0.00024 72 3PY 0.00112 0.00041 -0.01222 0.00247 0.02424 73 3PZ 0.03168 -0.05615 0.05091 -0.02253 -0.01346 74 4XX 0.00248 -0.01084 0.00341 -0.00599 0.00227 75 4YY -0.00116 0.00379 -0.00223 0.00231 -0.00244 76 4ZZ -0.00097 0.00193 -0.00325 0.00236 -0.00169 77 4XY -0.00153 0.01444 -0.00451 0.00074 -0.00109 78 4XZ -0.00323 -0.00620 0.00577 -0.00247 -0.00028 79 4YZ 0.00039 0.02161 -0.00477 0.00059 0.00370 80 8 H 1S -0.02987 0.18379 -0.06410 0.02761 0.01517 81 2S -0.02171 0.14622 -0.05480 0.01808 0.00398 82 9 C 1S 0.00894 0.03882 -0.00821 -0.00536 0.00945 83 2S -0.02062 -0.07697 0.02224 0.01032 -0.01463 84 2PX 0.00526 0.13576 0.15847 -0.04220 -0.00837 85 2PY -0.01451 -0.07062 0.02710 -0.01857 -0.00370 86 2PZ 0.09449 0.18679 0.14164 -0.06056 0.02193 87 3S -0.01440 -0.12956 0.01851 0.01888 -0.06730 88 3PX 0.00137 0.04016 0.05966 -0.00978 -0.00007 89 3PY -0.00126 0.00023 0.01203 -0.00249 0.02451 90 3PZ 0.03963 0.05071 0.05137 -0.02264 0.01331 91 4XX 0.00405 0.01038 0.00349 -0.00604 -0.00225 92 4YY -0.00172 -0.00370 -0.00228 0.00232 0.00239 93 4ZZ -0.00123 -0.00167 -0.00325 0.00237 0.00175 94 4XY 0.00363 0.01396 0.00456 -0.00074 -0.00115 95 4XZ -0.00227 0.00667 0.00584 -0.00249 0.00032 96 4YZ 0.00279 0.02137 0.00490 -0.00063 0.00366 97 10 H 1S -0.05661 -0.17699 -0.06510 0.02807 -0.01453 98 2S -0.04300 -0.14108 -0.05559 0.01850 -0.00341 99 11 H 1S 0.00604 0.03318 0.00121 0.01409 0.13786 100 2S 0.00966 0.02174 0.00169 0.01497 0.13988 101 12 H 1S 0.00166 -0.03360 0.00090 0.01426 -0.13788 102 2S 0.00680 -0.02285 0.00143 0.01514 -0.13996 103 13 C 1S -0.00351 0.01560 0.00371 -0.00179 0.00808 104 2S 0.00763 -0.03328 -0.00827 0.00577 -0.01549 105 2PX 0.21325 -0.03425 -0.08683 -0.11616 0.12084 106 2PY -0.00592 -0.01242 0.03037 0.13178 0.01353 107 2PZ -0.12713 -0.03923 -0.02103 -0.16187 0.08046 108 3S 0.01454 -0.04567 -0.00716 0.00536 -0.05011 109 3PX 0.10088 -0.00388 -0.03784 -0.05319 0.05872 110 3PY 0.00384 -0.01077 0.01204 0.06101 0.03096 111 3PZ -0.04772 -0.01878 -0.00916 -0.07282 0.02684 112 4XX -0.00002 -0.00260 -0.00136 -0.00505 0.00358 113 4YY 0.00087 0.00214 -0.00102 -0.00189 0.00492 114 4ZZ -0.00286 0.00095 0.00195 0.00497 -0.00674 115 4XY 0.00225 -0.00160 -0.00095 -0.00075 0.00737 116 4XZ 0.00791 0.00073 -0.00197 -0.00163 -0.00207 117 4YZ -0.00062 -0.00378 -0.00059 -0.00227 0.00155 118 14 H 1S 0.08548 -0.04095 -0.04331 -0.06245 0.07979 119 2S 0.04736 -0.03109 -0.03355 -0.04788 0.07174 120 15 H 1S -0.13004 -0.01999 0.02735 0.00679 -0.01923 121 2S -0.10180 -0.00739 0.02203 0.00448 -0.01075 122 16 C 1S -0.00567 -0.01492 0.00360 -0.00175 -0.00812 123 2S 0.01224 0.03184 -0.00805 0.00570 0.01557 124 2PX 0.21591 0.00265 -0.08690 -0.11631 -0.12044 125 2PY 0.00402 -0.01355 -0.03025 -0.13117 0.01396 126 2PZ -0.12019 0.05740 -0.02083 -0.16225 -0.08108 127 3S 0.02080 0.04302 -0.00682 0.00524 0.05034 128 3PX 0.10033 -0.01093 -0.03792 -0.05323 -0.05852 129 3PY -0.00548 -0.01025 -0.01202 -0.06077 0.03111 130 3PZ -0.04457 0.02558 -0.00904 -0.07305 -0.02703 131 4XX 0.00037 0.00257 -0.00135 -0.00505 -0.00357 132 4YY 0.00058 -0.00222 -0.00105 -0.00189 -0.00494 133 4ZZ -0.00300 -0.00053 0.00196 0.00497 0.00674 134 4XY -0.00247 -0.00126 0.00096 0.00077 0.00735 135 4XZ 0.00770 -0.00191 -0.00196 -0.00159 0.00215 136 4YZ 0.00008 -0.00383 0.00056 0.00226 0.00151 137 17 H 1S 0.09054 0.02798 -0.04318 -0.06234 -0.07964 138 2S 0.05140 0.02379 -0.03348 -0.04778 -0.07169 139 18 H 1S -0.12578 0.03893 0.02752 0.00654 0.01867 140 2S -0.09967 0.02231 0.02211 0.00431 0.01023 141 19 O 1S 0.00309 -0.01679 0.02441 -0.00763 -0.00118 142 2S -0.00714 0.03714 -0.05346 0.01531 0.00021 143 2PX -0.01765 -0.21584 -0.21801 0.05735 -0.04264 144 2PY 0.02455 0.03110 0.02903 0.01718 0.03398 145 2PZ -0.06961 -0.11713 -0.16142 0.06563 0.05202 146 3S -0.01639 0.08467 -0.10818 0.03542 0.00903 147 3PX -0.00766 -0.11648 -0.12012 0.03183 -0.03050 148 3PY 0.01797 0.00869 0.01060 0.01253 0.02049 149 3PZ -0.03686 -0.05719 -0.08956 0.04133 0.03666 150 4XX 0.00499 -0.00044 0.00673 -0.00200 0.00061 151 4YY -0.00257 -0.00202 -0.00250 -0.00122 -0.00215 152 4ZZ -0.00268 -0.00426 0.00307 -0.00037 -0.00130 153 4XY -0.00101 0.00914 0.00853 -0.00234 0.00110 154 4XZ -0.00195 -0.00143 0.00475 -0.00053 -0.00144 155 4YZ 0.00510 0.00481 0.00620 -0.00322 -0.00198 156 20 O 1S 0.00550 0.01602 0.02455 -0.00770 0.00141 157 2S -0.01248 -0.03540 -0.05375 0.01545 -0.00068 158 2PX 0.01450 0.21753 -0.21661 0.05679 0.04282 159 2PY -0.01953 0.03409 -0.02776 -0.01772 0.03549 160 2PZ -0.05169 0.12730 -0.16097 0.06539 -0.05204 161 3S -0.02859 -0.08068 -0.10884 0.03580 -0.01006 162 3PX 0.00969 0.11710 -0.11935 0.03150 0.03055 163 3PY -0.01640 0.01111 -0.00994 -0.01283 0.02142 164 3PZ -0.02811 0.06261 -0.08935 0.04121 -0.03671 165 4XX 0.00500 -0.00032 0.00671 -0.00200 -0.00063 166 4YY -0.00221 0.00236 -0.00242 -0.00125 0.00227 167 4ZZ -0.00204 0.00460 0.00307 -0.00036 0.00130 168 4XY 0.00235 0.00894 -0.00850 0.00232 0.00111 169 4XZ -0.00172 0.00171 0.00473 -0.00052 0.00143 170 4YZ -0.00433 0.00553 -0.00620 0.00322 -0.00198 171 21 C 1S 0.00237 -0.00008 -0.02917 0.00247 -0.00008 172 2S -0.00776 0.00037 0.06150 -0.00451 0.00018 173 2PX 0.19327 -0.01502 0.21818 -0.06923 -0.00062 174 2PY -0.01496 -0.20449 -0.00118 0.00030 -0.02050 175 2PZ -0.14765 0.00966 0.19158 0.00804 -0.00038 176 3S -0.00557 0.00016 0.07672 0.00022 0.00021 177 3PX 0.06249 -0.00490 0.08783 -0.01845 -0.00029 178 3PY -0.00708 -0.09686 -0.00050 0.00011 -0.00146 179 3PZ -0.06401 0.00423 0.07665 0.01186 -0.00018 180 4XX 0.01186 -0.00090 0.01439 -0.00650 -0.00001 181 4YY -0.00485 0.00044 -0.03282 0.00883 -0.00001 182 4ZZ -0.00636 0.00043 0.01646 -0.00244 0.00002 183 4XY 0.00047 0.00647 0.00001 0.00000 -0.00070 184 4XZ -0.00451 0.00038 -0.00711 0.00081 0.00003 185 4YZ 0.00062 0.00819 -0.00007 0.00001 0.00490 186 22 H 1S -0.09194 0.00620 0.13270 -0.00310 -0.00007 187 2S -0.05364 0.00352 0.09184 -0.01990 -0.00006 188 23 H 1S 0.13285 -0.01014 0.12830 -0.04845 -0.00022 189 2S 0.10746 -0.00818 0.09166 -0.04209 -0.00022 31 32 33 34 35 O O O O O Eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 1 1 C 1S -0.00252 0.02007 -0.01226 -0.00640 0.00410 2 2S 0.00746 -0.04629 0.02439 0.01313 -0.00480 3 2PX -0.01470 -0.08429 0.05069 -0.05063 -0.02730 4 2PY 0.02496 -0.23831 -0.00015 -0.08576 0.00109 5 2PZ 0.02345 -0.09555 0.01024 0.10268 -0.02508 6 3S -0.01273 -0.06434 0.08290 0.01952 -0.04665 7 3PX -0.01183 -0.03063 0.03245 -0.02982 -0.02512 8 3PY 0.01569 -0.07001 0.01146 -0.03451 0.00052 9 3PZ 0.01139 -0.03076 0.01671 0.05294 -0.02060 10 4XX -0.00200 0.00481 0.00352 -0.00354 -0.00028 11 4YY 0.00066 -0.00632 -0.00527 -0.00088 0.00149 12 4ZZ 0.00084 0.00892 -0.00094 0.00337 0.00086 13 4XY -0.00059 0.00124 -0.00185 -0.00193 0.00172 14 4XZ 0.00026 0.00687 0.00212 0.00307 -0.00052 15 4YZ 0.00079 0.00272 0.00082 0.00120 0.00182 16 2 C 1S -0.00402 -0.00099 -0.00385 -0.01058 0.00196 17 2S 0.00769 0.00373 0.01262 0.02597 -0.00727 18 2PX 0.00000 -0.00007 0.06225 -0.11230 0.01388 19 2PY 0.01169 0.05200 0.14659 0.02059 -0.03842 20 2PZ 0.03012 0.01809 -0.04068 0.06528 0.01660 21 3S 0.02081 0.00005 -0.01685 0.01801 0.02529 22 3PX -0.00957 -0.01231 0.06274 -0.05863 -0.01450 23 3PY -0.00150 0.00962 0.02504 0.00747 -0.00868 24 3PZ -0.00556 -0.01922 -0.01866 0.04508 -0.00207 25 4XX -0.00044 0.00127 0.00636 0.00091 -0.00093 26 4YY 0.00026 -0.00417 -0.00711 -0.00407 0.00173 27 4ZZ -0.00113 0.00077 0.00062 -0.00309 -0.00004 28 4XY -0.00198 0.00742 0.00242 -0.00199 0.00057 29 4XZ 0.00169 0.00069 0.00400 0.00787 -0.00095 30 4YZ 0.00297 0.01012 -0.00178 0.00220 0.00064 31 3 C 1S -0.00418 -0.00098 0.00385 -0.01066 -0.00197 32 2S 0.00808 0.00371 -0.01261 0.02616 0.00729 33 2PX -0.00112 -0.00009 -0.06271 -0.11242 -0.01395 34 2PY -0.01238 -0.05199 0.14674 -0.02098 -0.03828 35 2PZ 0.03057 0.01797 0.04124 0.06574 -0.01666 36 3S 0.02119 0.00010 0.01667 0.01807 -0.02531 37 3PX -0.01021 -0.01231 -0.06303 -0.05846 0.01452 38 3PY 0.00156 -0.00959 0.02517 -0.00745 -0.00880 39 3PZ -0.00551 -0.01919 0.01895 0.04526 0.00208 40 4XX -0.00046 0.00124 -0.00635 0.00091 0.00091 41 4YY 0.00024 -0.00410 0.00710 -0.00408 -0.00173 42 4ZZ -0.00112 0.00073 -0.00066 -0.00310 0.00005 43 4XY 0.00202 -0.00743 0.00246 0.00194 0.00056 44 4XZ 0.00167 0.00065 -0.00395 0.00791 0.00096 45 4YZ -0.00299 -0.01014 -0.00174 -0.00223 0.00062 46 4 C 1S -0.00250 0.02007 0.01222 -0.00645 -0.00409 47 2S 0.00744 -0.04627 -0.02430 0.01321 0.00476 48 2PX -0.01427 -0.08379 -0.05081 -0.05027 0.02732 49 2PY -0.02504 0.23875 0.00050 0.08562 0.00092 50 2PZ 0.02435 -0.09503 -0.00962 0.10305 0.02498 51 3S -0.01276 -0.06439 -0.08267 0.01998 0.04666 52 3PX -0.01186 -0.03048 -0.03252 -0.02957 0.02516 53 3PY -0.01595 0.07021 0.01182 0.03438 0.00042 54 3PZ 0.01163 -0.03063 -0.01637 0.05323 0.02053 55 4XX -0.00202 0.00480 -0.00354 -0.00353 0.00029 56 4YY 0.00064 -0.00631 0.00528 -0.00090 -0.00151 57 4ZZ 0.00086 0.00891 0.00095 0.00337 -0.00086 58 4XY 0.00063 -0.00129 -0.00181 0.00193 0.00171 59 4XZ 0.00026 0.00686 -0.00211 0.00309 0.00053 60 4YZ -0.00071 -0.00279 0.00084 -0.00122 0.00182 61 5 H 1S -0.00854 0.12967 -0.00804 0.01043 0.01845 62 2S -0.00424 0.13141 -0.00693 0.01040 0.01737 63 6 H 1S -0.00919 0.12974 0.00803 0.01040 -0.01845 64 2S -0.00484 0.13146 0.00690 0.01040 -0.01737 65 7 C 1S 0.01569 -0.00156 -0.01073 -0.00252 -0.03204 66 2S -0.03532 0.00293 0.01997 0.01060 0.07145 67 2PX 0.10947 -0.02786 -0.07141 0.12407 0.07257 68 2PY -0.25418 -0.00031 -0.00251 0.16249 0.00532 69 2PZ -0.09167 0.00559 0.07709 -0.14180 0.05682 70 3S -0.06176 0.00330 0.05640 0.00635 0.12180 71 3PX 0.05734 -0.00808 -0.05458 0.08427 -0.01024 72 3PY -0.06204 0.00299 0.01769 0.04976 0.05842 73 3PZ -0.03853 0.01188 0.04066 -0.08698 -0.00202 74 4XX 0.00966 -0.00186 -0.00529 -0.00068 0.00574 75 4YY -0.00922 0.00045 -0.00237 0.00532 -0.01188 76 4ZZ 0.00761 0.00163 0.00730 -0.00779 0.00279 77 4XY 0.00750 -0.00122 0.00576 0.00094 0.00353 78 4XZ 0.00776 -0.00117 -0.00025 -0.00499 0.00865 79 4YZ 0.00601 0.00065 -0.00472 -0.00582 0.00242 80 8 H 1S 0.11563 0.00461 -0.01133 -0.03137 -0.00179 81 2S 0.11043 0.01201 -0.01616 -0.04254 -0.01618 82 9 C 1S 0.01575 -0.00158 0.01066 -0.00247 0.03204 83 2S -0.03544 0.00298 -0.01978 0.01048 -0.07143 84 2PX 0.11010 -0.02777 0.07166 0.12384 -0.07269 85 2PY 0.25446 0.00029 -0.00443 -0.16207 0.00530 86 2PZ -0.09128 0.00555 -0.07736 -0.14196 -0.05698 87 3S -0.06197 0.00342 -0.05608 0.00652 -0.12188 88 3PX 0.05760 -0.00806 0.05476 0.08415 0.01020 89 3PY 0.06229 -0.00312 0.01726 -0.04997 0.05832 90 3PZ -0.03859 0.01189 -0.04077 -0.08683 0.00210 91 4XX 0.00967 -0.00185 0.00521 -0.00074 -0.00574 92 4YY -0.00919 0.00044 0.00248 0.00528 0.01186 93 4ZZ 0.00757 0.00163 -0.00739 -0.00769 -0.00278 94 4XY -0.00746 0.00123 0.00577 -0.00095 0.00359 95 4XZ 0.00771 -0.00116 0.00023 -0.00496 -0.00865 96 4YZ -0.00613 -0.00066 -0.00463 0.00591 0.00249 97 10 H 1S 0.11581 0.00461 0.01073 -0.03122 0.00173 98 2S 0.11048 0.01207 0.01550 -0.04230 0.01613 99 11 H 1S -0.00214 -0.03644 0.08476 -0.02042 -0.02177 100 2S -0.01007 -0.03847 0.09132 -0.02043 -0.01051 101 12 H 1S -0.00181 -0.03647 -0.08472 -0.02025 0.02184 102 2S -0.00961 -0.03852 -0.09123 -0.02019 0.01069 103 13 C 1S -0.00653 -0.01878 0.00311 -0.00177 -0.00016 104 2S 0.01298 0.04167 -0.00177 0.00557 0.00173 105 2PX 0.05772 -0.06978 -0.17226 0.10609 0.03178 106 2PY -0.03721 -0.23060 0.01282 0.05254 -0.00304 107 2PZ -0.06969 -0.14282 0.09055 -0.06605 -0.00867 108 3S 0.03773 0.07142 -0.04581 -0.00576 -0.01202 109 3PX 0.02377 -0.02868 -0.06914 0.04478 0.00091 110 3PY -0.01162 -0.09707 0.04213 0.02222 -0.00790 111 3PZ -0.02587 -0.07923 0.05798 -0.02503 -0.01144 112 4XX -0.00085 -0.01121 -0.00201 0.00429 0.00076 113 4YY 0.00149 0.00685 0.00291 -0.00111 -0.00062 114 4ZZ -0.00213 -0.00186 0.00005 -0.00320 0.00004 115 4XY 0.00015 -0.00040 -0.01237 -0.00007 0.00243 116 4XZ 0.00543 0.00041 -0.00657 0.01135 0.00213 117 4YZ -0.00009 0.00055 0.00354 -0.00009 -0.00005 118 14 H 1S 0.01690 -0.09820 -0.09629 0.07045 0.02199 119 2S -0.00132 -0.09095 -0.10893 0.07239 0.04782 120 15 H 1S -0.05793 -0.06449 0.11646 -0.06772 -0.01950 121 2S -0.05946 -0.05736 0.10203 -0.06987 -0.01906 122 16 C 1S -0.00650 -0.01878 -0.00307 -0.00181 0.00014 123 2S 0.01295 0.04165 0.00170 0.00565 -0.00168 124 2PX 0.05920 -0.06927 0.17285 0.10529 -0.03178 125 2PY 0.03729 0.23111 0.01198 -0.05259 -0.00271 126 2PZ -0.06953 -0.14223 -0.09074 -0.06527 0.00856 127 3S 0.03730 0.07151 0.04559 -0.00572 0.01209 128 3PX 0.02451 -0.02854 0.06943 0.04457 -0.00091 129 3PY 0.01156 0.09736 0.04185 -0.02243 -0.00782 130 3PZ -0.02568 -0.07907 -0.05799 -0.02447 0.01138 131 4XX -0.00080 -0.01120 0.00205 0.00432 -0.00077 132 4YY 0.00150 0.00685 -0.00292 -0.00111 0.00063 133 4ZZ -0.00218 -0.00188 -0.00007 -0.00322 -0.00005 134 4XY -0.00026 0.00042 -0.01239 0.00008 0.00244 135 4XZ 0.00543 0.00044 0.00659 0.01129 -0.00212 136 4YZ 0.00010 -0.00052 0.00353 0.00003 -0.00005 137 17 H 1S 0.01781 -0.09800 0.09692 0.07022 -0.02208 138 2S -0.00052 -0.09071 0.10964 0.07193 -0.04791 139 18 H 1S -0.05853 -0.06472 -0.11660 -0.06688 0.01938 140 2S -0.05997 -0.05756 -0.10215 -0.06915 0.01892 141 19 O 1S 0.04201 -0.00505 -0.01009 -0.01688 -0.03804 142 2S -0.08302 0.01203 0.02428 0.03326 0.07682 143 2PX -0.04258 0.00645 0.14525 0.12663 0.06736 144 2PY -0.23559 0.02226 0.03756 0.10601 0.42887 145 2PZ -0.11045 0.02536 -0.20772 -0.09554 0.03038 146 3S -0.20031 0.01855 0.03448 0.07607 0.14388 147 3PX -0.03225 0.00566 0.10571 0.08661 0.05005 148 3PY -0.14396 0.01498 0.02338 0.07058 0.28870 149 3PZ -0.07388 0.01652 -0.13951 -0.05834 0.02170 150 4XX -0.00324 0.00102 -0.00439 -0.00841 -0.00007 151 4YY 0.01729 -0.00139 -0.00070 -0.00746 -0.02088 152 4ZZ 0.00542 -0.00012 0.00344 0.00722 0.00160 153 4XY 0.00004 -0.00031 -0.00641 -0.00243 -0.00737 154 4XZ 0.00072 0.00017 0.00223 0.00140 -0.00212 155 4YZ 0.00228 -0.00205 0.00780 0.00585 -0.00367 156 20 O 1S 0.04209 -0.00506 0.00984 -0.01693 0.03795 157 2S -0.08319 0.01204 -0.02380 0.03335 -0.07663 158 2PX -0.04295 0.00627 -0.14482 0.12790 -0.06662 159 2PY 0.23632 -0.02256 0.03542 -0.10624 0.42872 160 2PZ -0.10862 0.02553 0.20814 -0.09738 -0.02884 161 3S -0.20060 0.01861 -0.03330 0.07626 -0.14342 162 3PX -0.03256 0.00553 -0.10540 0.08751 -0.04954 163 3PY 0.14442 -0.01517 0.02202 -0.07072 0.28861 164 3PZ -0.07269 0.01664 0.13984 -0.05962 -0.02067 165 4XX -0.00322 0.00103 0.00437 -0.00844 0.00004 166 4YY 0.01732 -0.00141 0.00055 -0.00745 0.02088 167 4ZZ 0.00539 -0.00011 -0.00340 0.00721 -0.00162 168 4XY -0.00004 0.00030 -0.00641 0.00248 -0.00734 169 4XZ 0.00071 0.00017 -0.00224 0.00142 0.00209 170 4YZ -0.00220 0.00205 0.00780 -0.00597 -0.00359 171 21 C 1S -0.03269 0.00008 0.00013 0.02121 0.00004 172 2S 0.07838 0.00092 -0.00032 -0.05260 -0.00010 173 2PX -0.17815 -0.00232 0.00046 -0.02845 -0.00008 174 2PY -0.00002 0.00002 -0.03368 -0.00017 -0.19040 175 2PZ -0.03351 0.01691 0.00026 0.15464 -0.00019 176 3S 0.09176 0.00149 -0.00038 -0.06900 -0.00009 177 3PX -0.08317 0.00139 0.00022 0.00400 0.00000 178 3PY 0.00002 -0.00003 -0.01582 -0.00005 -0.01446 179 3PZ -0.03468 0.01626 0.00010 0.03414 0.00002 180 4XX -0.00204 -0.00068 0.00000 -0.01620 0.00000 181 4YY -0.00918 0.00212 0.00004 0.00339 -0.00004 182 4ZZ 0.00966 -0.00096 -0.00003 0.01463 0.00005 183 4XY 0.00001 0.00000 0.01161 -0.00004 0.01990 184 4XZ 0.01078 -0.00092 -0.00001 -0.00068 0.00004 185 4YZ -0.00006 0.00000 -0.01043 0.00001 0.01548 186 22 H 1S 0.03919 0.00180 0.00005 0.09797 0.00006 187 2S 0.03544 -0.00911 0.00013 0.13091 0.00008 188 23 H 1S -0.06400 -0.00493 0.00007 -0.08559 -0.00009 189 2S -0.07099 -0.00247 0.00012 -0.07628 -0.00007 36 37 38 39 40 O O O O O Eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 1 1 C 1S -0.00229 0.00344 -0.00541 -0.00923 -0.00394 2 2S -0.00625 -0.01053 0.01633 0.02026 0.01512 3 2PX -0.13507 0.00078 0.08394 -0.17612 -0.09714 4 2PY 0.01285 -0.20387 -0.01272 0.02242 -0.02701 5 2PZ -0.10604 0.02044 0.05961 0.20394 0.15036 6 3S 0.09088 0.00250 -0.02638 0.05362 -0.03613 7 3PX -0.01251 0.00575 0.01480 -0.11820 -0.09290 8 3PY 0.03979 -0.07719 -0.02024 -0.00080 -0.06709 9 3PZ 0.00261 0.01954 -0.00244 0.13850 0.09987 10 4XX -0.00057 0.00427 0.00066 -0.00609 -0.00986 11 4YY -0.00176 -0.00805 -0.00080 0.00365 0.00385 12 4ZZ 0.00570 0.00690 -0.00374 0.00087 0.00532 13 4XY 0.01178 0.00305 -0.00628 -0.00737 0.00490 14 4XZ 0.00540 0.00633 -0.00152 -0.00130 -0.00058 15 4YZ 0.00938 0.00280 -0.00460 0.00372 -0.01163 16 2 C 1S -0.00834 0.00037 -0.00842 0.01276 0.01122 17 2S 0.02605 0.00600 0.01485 -0.02270 -0.01868 18 2PX 0.12322 -0.05642 -0.03236 -0.11201 -0.25307 19 2PY 0.05902 0.18058 0.00722 -0.07584 -0.08210 20 2PZ 0.22781 0.05206 -0.11075 0.03201 0.15021 21 3S -0.02011 -0.02537 0.06586 -0.07240 -0.06201 22 3PX 0.06030 -0.02233 -0.01278 -0.06077 -0.18261 23 3PY -0.01209 0.04847 0.03195 -0.06337 -0.04173 24 3PZ 0.09635 0.02329 -0.04918 0.03410 0.13926 25 4XX -0.00161 0.00785 -0.00019 0.01066 0.00578 26 4YY -0.00317 -0.02045 0.00082 0.00403 0.00209 27 4ZZ 0.00414 0.00966 -0.00365 -0.01062 -0.00808 28 4XY 0.00506 0.00307 -0.00189 -0.00449 -0.00323 29 4XZ 0.00252 0.00399 0.00744 -0.00258 0.00403 30 4YZ 0.00710 -0.00311 -0.00330 0.00420 0.00201 31 3 C 1S 0.00832 0.00032 0.00849 0.01283 -0.01124 32 2S -0.02603 0.00609 -0.01488 -0.02272 0.01849 33 2PX -0.12273 -0.05741 0.03223 -0.11183 0.25387 34 2PY 0.06036 -0.18077 0.00439 0.07570 -0.08230 35 2PZ -0.22816 0.04909 0.11099 0.03176 -0.15098 36 3S 0.02018 -0.02477 -0.06648 -0.07313 0.06351 37 3PX -0.06016 -0.02268 0.01290 -0.06059 0.18262 38 3PY -0.01159 -0.04897 0.03105 0.06363 -0.04245 39 3PZ -0.09659 0.02207 0.04935 0.03400 -0.14025 40 4XX 0.00162 0.00786 0.00028 0.01069 -0.00550 41 4YY 0.00318 -0.02044 -0.00106 0.00402 -0.00215 42 4ZZ -0.00415 0.00963 0.00378 -0.01062 0.00795 43 4XY 0.00507 -0.00310 -0.00192 0.00448 -0.00325 44 4XZ -0.00248 0.00406 -0.00742 -0.00258 -0.00420 45 4YZ 0.00713 0.00307 -0.00324 -0.00414 0.00200 46 4 C 1S 0.00230 0.00337 0.00548 -0.00927 0.00403 47 2S 0.00624 -0.01029 -0.01652 0.02035 -0.01541 48 2PX 0.13555 0.00301 -0.08359 -0.17568 0.09273 49 2PY 0.01178 0.20396 -0.00988 -0.02246 -0.02667 50 2PZ 0.10561 0.02198 -0.05987 0.20408 -0.14726 51 3S -0.09088 0.00209 0.02635 0.05412 0.03526 52 3PX 0.01286 0.00636 -0.01453 -0.11784 0.08928 53 3PY 0.03960 0.07745 -0.01927 0.00062 -0.06717 54 3PZ -0.00275 0.01969 0.00234 0.13867 -0.09763 55 4XX 0.00062 0.00428 -0.00062 -0.00604 0.00993 56 4YY 0.00168 -0.00804 0.00074 0.00362 -0.00386 57 4ZZ -0.00568 0.00681 0.00379 0.00084 -0.00543 58 4XY 0.01179 -0.00297 -0.00634 0.00743 0.00499 59 4XZ -0.00536 0.00628 0.00157 -0.00128 0.00053 60 4YZ 0.00943 -0.00277 -0.00465 -0.00370 -0.01176 61 5 H 1S 0.11534 0.06771 -0.05843 -0.03012 -0.02961 62 2S 0.14330 0.07901 -0.07698 -0.03497 -0.04914 63 6 H 1S -0.11550 0.06654 0.05932 -0.03031 0.02969 64 2S -0.14349 0.07753 0.07802 -0.03515 0.04925 65 7 C 1S 0.00020 -0.00383 0.00898 -0.01512 -0.00036 66 2S -0.00744 0.00518 -0.01949 0.03737 0.00406 67 2PX 0.01942 -0.04901 0.07218 -0.03253 0.09052 68 2PY 0.00159 -0.07894 0.02370 -0.00957 -0.01927 69 2PZ -0.03746 0.02121 -0.02561 -0.02110 -0.12277 70 3S 0.05051 0.01180 -0.02245 0.04442 -0.00327 71 3PX 0.04638 -0.03490 0.05536 -0.01768 0.08069 72 3PY 0.03061 -0.02237 0.02024 -0.01433 0.01547 73 3PZ 0.01065 0.02162 -0.02786 0.00251 -0.08197 74 4XX 0.00267 -0.00305 0.01218 -0.01629 -0.01160 75 4YY 0.00038 -0.00271 -0.00196 0.00361 0.00291 76 4ZZ -0.00238 0.00599 -0.00805 0.00975 0.00484 77 4XY -0.00180 -0.00104 -0.00439 0.00209 -0.00597 78 4XZ -0.00246 0.00248 -0.00150 0.00445 0.00728 79 4YZ 0.00296 0.00330 0.00202 0.00134 0.00952 80 8 H 1S 0.00969 0.03778 -0.02548 0.04686 0.07608 81 2S 0.02395 0.03574 -0.02079 0.03830 0.09170 82 9 C 1S -0.00016 -0.00378 -0.00905 -0.01513 -0.00004 83 2S 0.00738 0.00504 0.01956 0.03732 -0.00337 84 2PX -0.01904 -0.04822 -0.07290 -0.03246 -0.09501 85 2PY 0.00094 0.07862 0.02476 0.00972 -0.01791 86 2PZ 0.03747 0.02114 0.02602 -0.02113 0.12630 87 3S -0.05054 0.01186 0.02276 0.04487 0.00607 88 3PX -0.04619 -0.03442 -0.05596 -0.01781 -0.08308 89 3PY 0.03056 0.02196 0.02049 0.01419 0.01693 90 3PZ -0.01068 0.02142 0.02827 0.00282 0.08460 91 4XX -0.00261 -0.00291 -0.01221 -0.01635 0.01182 92 4YY -0.00039 -0.00273 0.00191 0.00362 -0.00298 93 4ZZ 0.00233 0.00588 0.00814 0.00977 -0.00502 94 4XY -0.00181 0.00110 -0.00436 -0.00209 -0.00577 95 4XZ 0.00245 0.00245 0.00150 0.00445 -0.00742 96 4YZ 0.00297 -0.00337 0.00196 -0.00136 0.00931 97 10 H 1S -0.01013 0.03750 0.02589 0.04700 -0.07647 98 2S -0.02442 0.03561 0.02123 0.03861 -0.09314 99 11 H 1S 0.03604 -0.15282 -0.00946 0.03592 -0.02028 100 2S 0.05562 -0.16909 -0.00856 0.04496 -0.05120 101 12 H 1S -0.03561 -0.15289 0.00743 0.03610 0.02000 102 2S -0.05517 -0.16921 0.00635 0.04522 0.05078 103 13 C 1S 0.00938 0.00678 0.00513 0.00414 -0.00799 104 2S -0.02497 -0.02039 -0.01035 -0.01330 0.01274 105 2PX -0.01119 0.00914 -0.22405 0.04052 -0.07336 106 2PY -0.01775 0.27346 0.00053 -0.08929 -0.01052 107 2PZ 0.25128 -0.02694 -0.03423 0.02522 0.03598 108 3S -0.05375 -0.00836 -0.01034 -0.02287 0.08389 109 3PX -0.00712 0.00583 -0.12025 0.00989 -0.03345 110 3PY -0.00405 0.13036 -0.01046 -0.06214 -0.00465 111 3PZ 0.11877 -0.02902 -0.05371 -0.01220 0.03213 112 4XX 0.00711 0.00789 -0.00680 0.00234 -0.00589 113 4YY -0.00013 -0.01249 0.00098 0.00222 -0.00400 114 4ZZ -0.00289 0.00722 0.00528 -0.00660 0.00856 115 4XY -0.00104 0.00049 -0.01475 -0.00027 -0.00295 116 4XZ -0.00683 0.00240 -0.00892 0.00421 -0.01227 117 4YZ 0.01500 0.00375 -0.00238 -0.00214 0.00342 118 14 H 1S 0.03632 0.06420 -0.15092 0.01255 -0.06448 119 2S 0.05766 0.06839 -0.11540 0.04602 -0.12301 120 15 H 1S 0.11831 0.04207 0.08773 -0.03944 0.08522 121 2S 0.12334 0.04955 0.10109 -0.02982 0.09887 122 16 C 1S -0.00942 0.00683 -0.00504 0.00412 0.00825 123 2S 0.02509 -0.02045 0.01009 -0.01321 -0.01330 124 2PX 0.01104 0.00578 0.22385 0.04106 0.07386 125 2PY -0.01616 -0.27345 -0.00357 0.08908 -0.01073 126 2PZ -0.25126 -0.02904 0.03384 0.02515 -0.03491 127 3S 0.05382 -0.00843 0.01029 -0.02314 -0.08482 128 3PX 0.00704 0.00410 0.12020 0.01027 0.03379 129 3PY -0.00332 -0.13020 -0.01260 0.06197 -0.00468 130 3PZ -0.11865 -0.03045 0.05327 -0.01191 -0.03115 131 4XX -0.00711 0.00778 0.00688 0.00235 0.00597 132 4YY 0.00010 -0.01245 -0.00110 0.00222 0.00394 133 4ZZ 0.00291 0.00726 -0.00520 -0.00662 -0.00853 134 4XY -0.00105 -0.00034 -0.01480 0.00024 -0.00297 135 4XZ 0.00688 0.00230 0.00883 0.00423 0.01221 136 4YZ 0.01500 -0.00373 -0.00243 0.00219 0.00342 137 17 H 1S -0.03632 0.06209 0.15157 0.01277 0.06474 138 2S -0.05770 0.06662 0.11606 0.04606 0.12286 139 18 H 1S -0.11860 0.04275 -0.08677 -0.03975 -0.08493 140 2S -0.12371 0.05038 -0.10002 -0.03026 -0.09810 141 19 O 1S -0.00135 0.00629 -0.00292 0.00265 -0.00162 142 2S -0.00101 -0.01288 0.00581 -0.00659 0.00128 143 2PX -0.10717 -0.06681 -0.15811 -0.12500 0.09633 144 2PY -0.00272 -0.03703 0.05733 0.00348 0.00843 145 2PZ 0.11421 0.06908 0.25930 0.20844 -0.10364 146 3S 0.03148 -0.02672 0.01283 -0.01133 0.01578 147 3PX -0.08315 -0.04752 -0.11603 -0.09211 0.08041 148 3PY -0.00910 -0.02600 0.03818 0.00034 0.00221 149 3PZ 0.07638 0.04766 0.18114 0.15376 -0.08892 150 4XX 0.00117 0.00385 0.00496 0.00584 0.00213 151 4YY -0.00101 0.00177 -0.00243 0.00028 -0.00090 152 4ZZ -0.00290 -0.00237 -0.00290 -0.00484 -0.00435 153 4XY 0.00481 0.00117 0.00528 0.00380 -0.00323 154 4XZ -0.00008 -0.00098 -0.00005 -0.00144 -0.00100 155 4YZ -0.00403 -0.00341 -0.01056 -0.00727 0.00382 156 20 O 1S 0.00131 0.00628 0.00301 0.00264 0.00177 157 2S 0.00110 -0.01284 -0.00598 -0.00660 -0.00139 158 2PX 0.10762 -0.06845 0.15751 -0.12433 -0.09178 159 2PY -0.00263 0.03650 0.05858 -0.00391 0.00858 160 2PZ -0.11498 0.07194 -0.25818 0.20738 0.09859 161 3S -0.03125 -0.02670 -0.01314 -0.01122 -0.01742 162 3PX 0.08347 -0.04870 0.11559 -0.09166 -0.07658 163 3PY -0.00903 0.02566 0.03905 -0.00063 0.00210 164 3PZ -0.07694 0.04967 -0.18038 0.15299 0.08498 165 4XX -0.00120 0.00391 -0.00491 0.00582 -0.00206 166 4YY 0.00102 0.00175 0.00251 0.00024 0.00097 167 4ZZ 0.00289 -0.00238 0.00282 -0.00481 0.00444 168 4XY 0.00481 -0.00122 0.00528 -0.00378 -0.00307 169 4XZ 0.00010 -0.00098 0.00004 -0.00145 0.00099 170 4YZ -0.00407 0.00353 -0.01052 0.00725 0.00372 171 21 C 1S 0.00002 -0.00505 -0.00004 -0.00052 -0.00007 172 2S -0.00007 0.01455 0.00011 0.00251 0.00021 173 2PX -0.00008 0.02469 0.00008 0.06748 -0.00092 174 2PY -0.00528 0.00003 0.00575 0.00020 -0.00393 175 2PZ 0.00035 -0.08757 -0.00049 -0.11828 0.00041 176 3S -0.00008 0.01470 0.00014 0.00363 0.00026 177 3PX 0.00001 0.00079 -0.00001 -0.00063 -0.00011 178 3PY -0.00332 0.00000 0.00682 0.00001 -0.00559 179 3PZ 0.00007 -0.01908 -0.00008 -0.00093 -0.00062 180 4XX -0.00004 0.00934 0.00004 0.01750 -0.00022 181 4YY -0.00003 -0.00038 -0.00003 0.00287 0.00003 182 4ZZ 0.00007 -0.00943 -0.00001 -0.02088 0.00019 183 4XY -0.00589 0.00005 -0.00906 -0.00002 0.00710 184 4XZ 0.00000 -0.00150 -0.00002 -0.00508 0.00006 185 4YZ 0.00777 -0.00005 0.01525 0.00009 -0.00790 186 22 H 1S 0.00026 -0.06044 -0.00036 -0.11232 0.00096 187 2S 0.00032 -0.07538 -0.00050 -0.15583 0.00178 188 23 H 1S -0.00018 0.05032 0.00026 0.09555 -0.00113 189 2S -0.00019 0.05297 0.00027 0.12332 -0.00176 41 42 43 44 45 O V V V V Eigenvalues -- -0.18388 0.00074 0.01775 0.08053 0.10705 1 1 C 1S -0.00459 0.00375 0.00315 0.02126 -0.01244 2 2S 0.01491 0.00395 -0.00983 -0.04980 0.00897 3 2PX 0.18030 -0.07922 0.23168 0.03848 -0.07425 4 2PY 0.01843 -0.02890 0.00074 0.03239 -0.04698 5 2PZ -0.13702 0.08768 -0.19178 0.01473 -0.06572 6 3S 0.04297 -0.06068 0.04050 -0.22507 0.31292 7 3PX 0.15021 -0.13385 0.35362 0.08789 -0.14647 8 3PY -0.00055 -0.01190 0.04973 0.05435 -0.07702 9 3PZ -0.10843 0.13517 -0.21904 0.06445 -0.12187 10 4XX -0.00390 0.01460 -0.00123 -0.00093 0.00351 11 4YY 0.00225 -0.00277 0.00171 -0.00397 -0.00226 12 4ZZ 0.00322 -0.00820 0.00089 0.00497 -0.00281 13 4XY 0.00574 -0.00643 -0.01252 0.00459 -0.00559 14 4XZ 0.00078 0.00685 0.00078 0.00211 -0.00098 15 4YZ -0.00713 0.01335 0.01066 0.00538 -0.00609 16 2 C 1S -0.00383 -0.03020 -0.00584 0.02368 -0.04329 17 2S 0.01920 0.04913 0.03682 -0.04808 0.06356 18 2PX -0.05750 0.28195 -0.00663 -0.00690 0.05218 19 2PY -0.01172 0.10542 0.01388 0.07184 -0.07438 20 2PZ 0.03322 -0.18278 -0.00563 0.00479 -0.01368 21 3S -0.04698 0.24460 -0.12010 -0.26026 0.60212 22 3PX -0.01991 0.38363 0.00364 -0.01965 0.16989 23 3PY -0.04426 0.13091 -0.03442 0.17675 -0.22594 24 3PZ 0.05222 -0.22369 -0.03976 0.05151 0.05644 25 4XX -0.01176 -0.00161 -0.02174 -0.00083 -0.00390 26 4YY 0.00226 -0.00131 0.00319 0.00836 -0.00757 27 4ZZ 0.00610 -0.00777 0.01512 -0.00271 0.00141 28 4XY -0.00186 -0.00566 -0.00043 -0.00216 -0.00106 29 4XZ 0.00694 0.00510 0.01088 -0.00660 -0.00192 30 4YZ 0.00023 0.00441 0.00067 0.00396 0.00103 31 3 C 1S -0.00411 -0.03017 0.00665 0.02367 -0.04324 32 2S 0.01972 0.04820 -0.03802 -0.04796 0.06338 33 2PX -0.05173 0.28103 -0.00103 -0.00664 0.05063 34 2PY 0.00986 -0.10476 0.01683 -0.07203 0.07576 35 2PZ 0.02983 -0.18244 0.01081 0.00436 -0.01236 36 3S -0.04575 0.24931 0.11316 -0.26081 0.60225 37 3PX -0.01508 0.38254 -0.01502 -0.01932 0.16708 38 3PY 0.04354 -0.13165 -0.03030 -0.17683 0.22929 39 3PZ 0.04905 -0.22265 0.04668 0.05061 0.05788 40 4XX -0.01192 -0.00104 0.02185 -0.00079 -0.00396 41 4YY 0.00222 -0.00141 -0.00321 0.00839 -0.00762 42 4ZZ 0.00629 -0.00817 -0.01486 -0.00277 0.00152 43 4XY 0.00183 0.00559 -0.00063 0.00221 0.00096 44 4XZ 0.00691 0.00481 -0.01109 -0.00659 -0.00200 45 4YZ -0.00022 -0.00437 0.00085 -0.00392 -0.00097 46 4 C 1S -0.00452 0.00373 -0.00329 0.02123 -0.01228 47 2S 0.01454 0.00408 0.00977 -0.04976 0.00852 48 2PX 0.18280 -0.08477 -0.22950 0.03809 -0.07364 49 2PY -0.01916 0.02896 0.00013 -0.03251 0.04744 50 2PZ -0.14076 0.09233 0.18940 0.01495 -0.06645 51 3S 0.04456 -0.06223 -0.03814 -0.22440 0.31266 52 3PX 0.15300 -0.14210 -0.34969 0.08741 -0.14481 53 3PY -0.00129 0.01323 0.04986 -0.05481 0.07721 54 3PZ -0.11080 0.14015 0.21529 0.06499 -0.12318 55 4XX -0.00369 0.01460 0.00075 -0.00093 0.00348 56 4YY 0.00215 -0.00276 -0.00163 -0.00393 -0.00225 57 4ZZ 0.00312 -0.00825 -0.00060 0.00493 -0.00274 58 4XY -0.00559 0.00606 -0.01269 -0.00462 0.00561 59 4XZ 0.00080 0.00679 -0.00098 0.00210 -0.00103 60 4YZ 0.00684 -0.01306 0.01103 -0.00540 0.00609 61 5 H 1S -0.00817 0.03019 0.00412 0.02666 -0.01567 62 2S -0.01393 0.08609 0.05597 0.33435 -0.44832 63 6 H 1S -0.00751 0.03004 -0.00499 0.02665 -0.01582 64 2S -0.01269 0.08462 -0.05893 0.33435 -0.44852 65 7 C 1S 0.01737 0.01280 0.05060 0.01344 -0.00940 66 2S -0.02994 -0.03530 -0.10418 -0.03750 -0.00234 67 2PX 0.20674 0.18877 0.19614 0.00454 -0.09074 68 2PY 0.06894 0.02814 0.07494 0.03197 -0.06623 69 2PZ -0.17498 -0.11385 -0.19013 0.03913 -0.14829 70 3S -0.12637 -0.02299 -0.28653 -0.15187 0.33953 71 3PX 0.12620 0.26250 0.26590 0.06636 -0.19122 72 3PY 0.07560 0.01349 0.26126 0.05900 -0.16299 73 3PZ -0.14155 -0.10630 -0.10955 0.10031 -0.33539 74 4XX -0.00661 0.00437 0.00561 0.00223 0.00591 75 4YY -0.00024 -0.00066 0.00297 0.00001 -0.00759 76 4ZZ 0.00908 0.00414 0.00516 0.00182 -0.00170 77 4XY 0.00972 0.01623 -0.00958 0.00053 -0.00548 78 4XZ 0.00427 -0.01548 0.00640 -0.00102 0.00484 79 4YZ -0.01158 -0.01150 0.00730 0.00335 -0.01756 80 8 H 1S 0.00446 -0.02655 0.04809 0.00989 -0.05394 81 2S 0.04189 -0.06053 0.36599 0.28074 -0.72993 82 9 C 1S 0.01753 0.01150 -0.05111 0.01346 -0.00944 83 2S -0.03033 -0.03246 0.10544 -0.03748 -0.00253 84 2PX 0.20460 0.18233 -0.20117 0.00459 -0.09387 85 2PY -0.06891 -0.02579 0.07540 -0.03209 0.06618 86 2PZ -0.17214 -0.10770 0.19287 0.03911 -0.14816 87 3S -0.12695 -0.01642 0.28837 -0.15254 0.34239 88 3PX 0.12414 0.25475 -0.27311 0.06608 -0.19587 89 3PY -0.07493 -0.00712 0.26159 -0.05900 0.16089 90 3PZ -0.13959 -0.10292 0.11253 0.10030 -0.33605 91 4XX -0.00633 0.00424 -0.00577 0.00223 0.00590 92 4YY -0.00037 -0.00079 -0.00300 0.00005 -0.00783 93 4ZZ 0.00905 0.00405 -0.00521 0.00179 -0.00158 94 4XY -0.00986 -0.01649 -0.00911 -0.00052 0.00530 95 4XZ 0.00410 -0.01572 -0.00600 -0.00104 0.00500 96 4YZ 0.01177 0.01174 0.00705 -0.00336 0.01750 97 10 H 1S 0.00283 -0.02801 -0.04760 0.00989 -0.05348 98 2S 0.03986 -0.07022 -0.36507 0.28079 -0.72964 99 11 H 1S 0.01113 -0.00496 -0.01075 0.03023 -0.02234 100 2S 0.00807 -0.04020 -0.02195 0.42947 -0.59576 101 12 H 1S 0.01147 -0.00452 0.01061 0.03018 -0.02197 102 2S 0.00923 -0.03910 0.02178 0.42934 -0.59152 103 13 C 1S -0.01213 0.01487 0.01770 0.05155 0.00787 104 2S 0.02652 -0.02527 -0.03421 -0.07540 -0.00399 105 2PX -0.01837 0.01088 0.02716 -0.10270 -0.10056 106 2PY -0.00889 0.01785 -0.03142 -0.05133 -0.02386 107 2PZ -0.04928 0.01998 0.06175 -0.08221 0.01929 108 3S 0.04484 -0.14954 -0.17519 -0.70385 -0.22291 109 3PX -0.01575 0.01487 0.05590 -0.19536 -0.21434 110 3PY -0.00388 -0.01480 -0.05445 -0.18401 -0.14147 111 3PZ -0.04297 0.02129 0.06245 -0.15246 0.10046 112 4XX -0.00162 -0.00602 0.00279 0.01094 -0.00018 113 4YY 0.00243 -0.00558 -0.00053 -0.00343 -0.00084 114 4ZZ -0.00319 0.01480 -0.00046 0.00204 -0.00139 115 4XY 0.00013 0.00610 0.00131 0.00358 0.00204 116 4XZ 0.00296 -0.01387 -0.00140 0.00074 0.00200 117 4YZ -0.00103 0.00285 0.00261 0.00709 -0.00866 118 14 H 1S -0.00267 -0.02757 0.01132 0.04178 0.01078 119 2S 0.01820 -0.03919 0.02306 0.66072 0.31525 120 15 H 1S -0.01757 0.06302 0.01041 0.01106 -0.02118 121 2S -0.04600 0.21315 0.09664 0.30791 -0.21666 122 16 C 1S -0.01192 0.01442 -0.01815 0.05154 0.00809 123 2S 0.02619 -0.02436 0.03498 -0.07535 -0.00397 124 2PX -0.01685 0.01000 -0.02780 -0.10274 -0.10081 125 2PY 0.00885 -0.01867 -0.03066 0.05159 0.02483 126 2PZ -0.04976 0.01816 -0.06207 -0.08197 0.01935 127 3S 0.04241 -0.14536 0.17961 -0.70398 -0.22767 128 3PX -0.01504 0.01338 -0.05701 -0.19525 -0.21486 129 3PY 0.00387 0.01356 -0.05450 0.18437 0.14291 130 3PZ -0.04349 0.01912 -0.06265 -0.15127 0.10178 131 4XX -0.00147 -0.00617 -0.00259 0.01093 -0.00018 132 4YY 0.00252 -0.00554 0.00068 -0.00338 -0.00092 133 4ZZ -0.00339 0.01486 0.00002 0.00198 -0.00122 134 4XY -0.00018 -0.00603 0.00147 -0.00360 -0.00206 135 4XZ 0.00324 -0.01387 0.00186 0.00073 0.00191 136 4YZ 0.00110 -0.00281 0.00272 -0.00711 0.00863 137 17 H 1S -0.00117 -0.02810 -0.01038 0.04181 0.01059 138 2S 0.02121 -0.03974 -0.02130 0.66055 0.31771 139 18 H 1S -0.01939 0.06297 -0.01240 0.01096 -0.02061 140 2S -0.04807 0.21144 -0.10406 0.30751 -0.21412 141 19 O 1S -0.00657 0.01060 0.02198 0.01237 -0.01370 142 2S 0.00527 -0.01864 -0.04522 -0.03261 0.02516 143 2PX -0.18153 0.00236 0.09981 0.01273 -0.08358 144 2PY 0.01564 0.02211 0.03198 0.01656 -0.03293 145 2PZ 0.19811 0.09518 -0.07265 -0.00386 -0.02174 146 3S 0.07268 -0.11310 -0.17403 -0.11011 0.15222 147 3PX -0.15735 0.00945 0.08818 0.03398 -0.09920 148 3PY 0.00373 0.04230 0.03090 0.07062 -0.06872 149 3PZ 0.15675 0.11324 -0.08319 0.02864 -0.00695 150 4XX -0.00463 -0.00038 0.01654 -0.00367 -0.00415 151 4YY -0.00361 0.00040 0.00022 -0.00129 -0.00249 152 4ZZ -0.00195 0.00689 -0.00286 0.00116 -0.00117 153 4XY 0.00656 -0.00144 -0.00223 -0.00032 -0.00353 154 4XZ 0.00027 -0.00162 0.00182 -0.01060 -0.00424 155 4YZ -0.00259 0.00119 0.00208 0.00273 0.00299 156 20 O 1S -0.00652 0.01006 -0.02229 0.01233 -0.01274 157 2S 0.00523 -0.01748 0.04577 -0.03252 0.02374 158 2PX -0.18354 -0.00094 -0.10008 0.01274 -0.08474 159 2PY -0.01608 -0.02162 0.03248 -0.01653 0.03178 160 2PZ 0.20030 0.09757 0.07046 -0.00395 -0.02218 161 3S 0.07221 -0.10925 0.17753 -0.10983 0.14128 162 3PX -0.15907 0.00657 -0.08867 0.03400 -0.10075 163 3PY -0.00417 -0.04202 0.03204 -0.07068 0.06582 164 3PZ 0.15870 0.11587 0.08042 0.02845 -0.00764 165 4XX -0.00470 -0.00083 -0.01654 -0.00367 -0.00381 166 4YY -0.00360 0.00043 -0.00024 -0.00127 -0.00232 167 4ZZ -0.00182 0.00703 0.00269 0.00113 -0.00075 168 4XY -0.00662 0.00137 -0.00224 0.00036 0.00356 169 4XZ 0.00028 -0.00166 -0.00176 -0.01061 -0.00412 170 4YZ 0.00267 -0.00115 0.00210 -0.00273 -0.00301 171 21 C 1S 0.00709 -0.00103 0.00003 0.05938 0.04107 172 2S -0.02010 -0.00543 0.00007 -0.10577 -0.05731 173 2PX 0.06794 -0.00191 0.00010 -0.08469 -0.06590 174 2PY -0.00004 0.00110 0.09625 0.00051 -0.00229 175 2PZ -0.02479 0.01846 -0.00015 -0.19355 -0.14970 176 3S -0.02806 0.04110 -0.00087 -0.81316 -0.68517 177 3PX 0.00481 0.00374 0.00006 -0.20922 -0.14962 178 3PY -0.00020 0.00196 0.17150 0.00119 -0.00519 179 3PZ 0.05082 0.02697 -0.00007 -0.46185 -0.39346 180 4XX 0.01733 -0.00086 0.00003 0.01000 0.00288 181 4YY -0.00141 0.00405 -0.00005 0.00025 -0.00462 182 4ZZ -0.01574 -0.00309 0.00002 0.00731 0.00789 183 4XY 0.00007 0.00018 0.01259 0.00002 -0.00012 184 4XZ -0.00340 -0.00046 0.00002 -0.00992 -0.00572 185 4YZ -0.00006 -0.00007 -0.00399 0.00000 -0.00017 186 22 H 1S -0.07142 -0.01648 0.00018 0.04042 0.04854 187 2S -0.13468 -0.08378 0.00129 0.85683 0.76460 188 23 H 1S 0.08510 -0.00078 0.00006 0.04154 0.03565 189 2S 0.14176 0.00786 0.00001 0.45505 0.34840 46 47 48 49 50 V V V V V Eigenvalues -- 0.11392 0.12098 0.12597 0.13278 0.14451 1 1 C 1S 0.00401 -0.03479 0.01146 0.02235 0.02775 2 2S -0.01501 0.04958 -0.03083 -0.05155 -0.05153 3 2PX -0.07047 -0.04532 0.13817 0.04265 0.09757 4 2PY 0.00039 -0.04886 -0.03600 0.02905 0.05002 5 2PZ 0.05052 -0.10638 -0.18447 0.05417 -0.00005 6 3S -0.01458 0.55721 0.05723 -0.27772 -0.57004 7 3PX -0.08485 -0.11373 0.23865 0.10982 0.33539 8 3PY 0.01650 -0.19324 0.01810 0.09779 -0.06810 9 3PZ 0.07409 -0.21075 -0.30658 0.12336 0.08824 10 4XX 0.00096 -0.00641 -0.00903 0.00577 -0.00396 11 4YY 0.00025 0.00459 0.00998 -0.00434 -0.00478 12 4ZZ -0.00147 -0.00539 0.00443 -0.00074 0.00650 13 4XY 0.00313 -0.00640 -0.00744 0.00919 -0.00272 14 4XZ -0.00273 -0.00431 -0.00414 0.00015 -0.00275 15 4YZ -0.00280 -0.01031 0.00408 0.00226 0.00028 16 2 C 1S 0.00025 -0.00015 0.00188 0.01018 0.04923 17 2S -0.00312 -0.00877 -0.01119 -0.02357 -0.06816 18 2PX 0.00583 -0.04476 -0.19665 0.00014 -0.15007 19 2PY -0.03415 -0.07710 -0.16537 0.03840 0.13498 20 2PZ 0.00332 -0.01527 0.10548 0.02376 0.08626 21 3S 0.02644 0.06070 0.11824 -0.11767 -0.86192 22 3PX -0.05879 -0.08684 -0.29179 -0.09052 -0.31367 23 3PY -0.11884 -0.17744 -0.42473 0.07789 0.43434 24 3PZ -0.04769 0.07094 0.13671 0.16391 0.05409 25 4XX 0.00289 0.00487 -0.00627 -0.00139 0.00496 26 4YY -0.00092 -0.00823 -0.00493 0.01023 -0.00021 27 4ZZ -0.00150 0.00129 0.01362 -0.00741 0.00822 28 4XY 0.00219 0.01169 0.01113 0.00405 0.00342 29 4XZ -0.00318 0.00457 -0.00438 -0.00031 -0.00913 30 4YZ 0.00010 0.00074 -0.00998 -0.00513 0.00142 31 3 C 1S -0.00086 -0.00016 -0.00263 0.01055 -0.04920 32 2S 0.00402 -0.00862 0.01248 -0.02416 0.06785 33 2PX -0.00514 -0.03995 0.19839 -0.00006 0.14942 34 2PY -0.03307 0.07358 -0.16660 -0.04007 0.13478 35 2PZ -0.00377 -0.01763 -0.10590 0.02386 -0.08571 36 3S -0.01764 0.05864 -0.10954 -0.12340 0.86271 37 3PX 0.06125 -0.08006 0.29604 -0.09090 0.31445 38 3PY -0.11606 0.16745 -0.42732 -0.08396 0.43277 39 3PZ 0.04769 0.06804 -0.14025 0.16437 -0.04869 40 4XX -0.00291 0.00500 0.00611 -0.00137 -0.00489 41 4YY 0.00079 -0.00805 0.00506 0.01023 0.00017 42 4ZZ 0.00151 0.00096 -0.01374 -0.00735 -0.00829 43 4XY 0.00222 -0.01148 0.01142 -0.00396 0.00339 44 4XZ 0.00321 0.00467 0.00433 -0.00034 0.00910 45 4YZ 0.00006 -0.00102 -0.00991 0.00514 0.00140 46 4 C 1S -0.00430 -0.03508 -0.01080 0.02238 -0.02797 47 2S 0.01539 0.05039 0.03018 -0.05156 0.05207 48 2PX 0.06939 -0.04871 -0.13740 0.04255 -0.09667 49 2PY 0.00120 0.04848 -0.03689 -0.02975 0.05080 50 2PZ -0.05166 -0.10162 0.18604 0.05475 -0.00217 51 3S 0.02025 0.55522 -0.06843 -0.28064 0.57507 52 3PX 0.08249 -0.11984 -0.23720 0.10992 -0.33575 53 3PY 0.01811 0.19498 0.01376 -0.09702 -0.06474 54 3PZ -0.07629 -0.20312 0.31049 0.12409 -0.09111 55 4XX -0.00092 -0.00618 0.00918 0.00575 0.00382 56 4YY -0.00026 0.00428 -0.01003 -0.00439 0.00483 57 4ZZ 0.00141 -0.00546 -0.00432 -0.00073 -0.00638 58 4XY 0.00322 0.00625 -0.00763 -0.00923 -0.00279 59 4XZ 0.00273 -0.00419 0.00429 0.00010 0.00284 60 4YZ -0.00271 0.01045 0.00386 -0.00226 0.00044 61 5 H 1S -0.01274 -0.05183 -0.00055 0.02791 -0.00114 62 2S -0.00087 -0.72436 -0.12877 0.44925 0.50424 63 6 H 1S 0.01244 -0.05188 0.00187 0.02782 0.00149 64 2S -0.00724 -0.72199 0.14203 0.45120 -0.51036 65 7 C 1S 0.01365 -0.00136 -0.05654 0.00390 0.02069 66 2S -0.04371 -0.02013 0.10897 -0.02704 -0.02670 67 2PX -0.19183 0.03535 -0.17142 -0.12116 -0.14766 68 2PY 0.07799 -0.00719 -0.05288 -0.04397 -0.00617 69 2PZ -0.02207 0.04445 0.08063 -0.19537 0.20558 70 3S 0.00076 0.04568 0.62425 0.18467 -0.42006 71 3PX -0.29914 0.07093 -0.44333 -0.33716 -0.15692 72 3PY 0.22997 -0.00390 -0.05009 -0.09122 0.06557 73 3PZ 0.00267 0.09798 -0.11721 -0.39243 0.56127 74 4XX 0.00138 -0.00576 -0.00776 0.00480 0.00308 75 4YY -0.00828 -0.00165 -0.00626 -0.01010 0.00620 76 4ZZ 0.00395 0.00543 -0.00583 0.00222 -0.00473 77 4XY 0.01102 0.00256 0.00548 -0.01728 0.00506 78 4XZ 0.00595 -0.00508 0.00371 0.00601 0.00859 79 4YZ 0.00247 0.01024 -0.00013 -0.01977 -0.00821 80 8 H 1S 0.04491 0.02701 -0.02291 -0.06350 0.00299 81 2S 0.18651 0.13652 -0.55702 -0.67001 0.66067 82 9 C 1S -0.01378 -0.00010 0.05632 0.00430 -0.02197 83 2S 0.04378 -0.02258 -0.10810 -0.02771 0.02927 84 2PX 0.19170 0.03883 0.17161 -0.12107 0.15046 85 2PY 0.07855 0.00567 -0.05196 0.04479 -0.00282 86 2PZ 0.02111 0.04269 -0.08216 -0.19426 -0.20603 87 3S 0.00315 0.03256 -0.62006 0.17903 0.43886 88 3PX 0.29861 0.08020 0.44397 -0.33516 0.16073 89 3PY 0.23172 0.00138 -0.04802 0.09311 0.07651 90 3PZ -0.00487 0.10109 0.11370 -0.38855 -0.56283 91 4XX -0.00130 -0.00558 0.00791 0.00487 -0.00322 92 4YY 0.00819 -0.00146 0.00631 -0.01014 -0.00595 93 4ZZ -0.00397 0.00552 0.00568 0.00232 0.00453 94 4XY 0.01101 -0.00245 0.00539 0.01727 0.00481 95 4XZ -0.00588 -0.00517 -0.00375 0.00612 -0.00891 96 4YZ 0.00265 -0.01028 0.00015 0.01977 -0.00821 97 10 H 1S -0.04514 0.02767 0.02222 -0.06344 -0.00328 98 2S -0.19404 0.14956 0.54715 -0.66389 -0.67887 99 11 H 1S 0.00371 -0.02797 0.04230 0.03311 -0.00064 100 2S 0.13655 -0.25775 0.54358 0.27909 -0.92078 101 12 H 1S -0.00409 -0.02896 -0.04194 0.03290 0.00049 102 2S -0.14524 -0.26996 -0.54471 0.26992 0.92301 103 13 C 1S 0.01781 0.02316 -0.00027 0.03091 0.00170 104 2S -0.00102 -0.02337 0.01658 -0.03824 -0.02061 105 2PX -0.04899 0.12724 0.01177 0.13184 0.03675 106 2PY -0.01310 -0.03708 -0.09443 -0.05377 0.02826 107 2PZ -0.02590 -0.14563 -0.00596 -0.06940 0.04328 108 3S -0.38298 -0.46706 -0.11228 -0.52292 0.09359 109 3PX -0.16517 0.35331 0.05566 0.34873 0.13506 110 3PY 0.01170 -0.17384 -0.16424 -0.14127 -0.14286 111 3PZ -0.00984 -0.36922 0.02194 -0.17203 0.08001 112 4XX 0.00189 0.00574 -0.00083 0.00085 -0.00706 113 4YY 0.00218 0.00062 -0.00949 0.00111 0.00370 114 4ZZ 0.00266 -0.00164 0.01322 0.00382 0.00036 115 4XY -0.00155 -0.01234 0.00495 -0.00259 0.00217 116 4XZ -0.00162 -0.01265 -0.00894 0.00073 -0.00758 117 4YZ -0.00073 0.00390 0.00201 0.00434 0.00045 118 14 H 1S 0.00049 -0.03343 -0.02121 -0.01116 -0.02994 119 2S 0.27764 -0.16534 0.00441 -0.10752 -0.20055 120 15 H 1S 0.00810 0.06682 0.05362 0.02679 0.03298 121 2S 0.03555 0.93006 0.25830 0.74678 0.09785 122 16 C 1S -0.01769 0.02315 -0.00019 0.03078 -0.00056 123 2S 0.00099 -0.02375 -0.01614 -0.03845 0.01958 124 2PX 0.04785 0.12658 -0.01584 0.13224 -0.03720 125 2PY -0.01296 0.03515 -0.09522 0.05328 0.03068 126 2PZ 0.02590 -0.14562 0.01003 -0.06894 -0.04550 127 3S 0.37981 -0.46420 0.12200 -0.51823 -0.11487 128 3PX 0.16264 0.35058 -0.06650 0.34985 -0.13805 129 3PY 0.01334 0.17098 -0.16714 0.14207 -0.13630 130 3PZ 0.01076 -0.37018 -0.01121 -0.17238 -0.08475 131 4XX -0.00191 0.00578 0.00071 0.00080 0.00730 132 4YY -0.00218 0.00082 0.00941 0.00116 -0.00363 133 4ZZ -0.00266 -0.00195 -0.01313 0.00376 -0.00038 134 4XY -0.00157 0.01249 0.00464 0.00259 0.00197 135 4XZ 0.00159 -0.01240 0.00920 0.00073 0.00765 136 4YZ -0.00062 -0.00381 0.00226 -0.00434 0.00037 137 17 H 1S -0.00046 -0.03289 0.02196 -0.01128 0.03102 138 2S -0.27391 -0.16436 0.00170 -0.11027 0.21682 139 18 H 1S -0.00820 0.06550 -0.05528 0.02681 -0.03322 140 2S -0.03748 0.92348 -0.28374 0.74610 -0.08616 141 19 O 1S 0.07598 0.01463 -0.00056 -0.02370 -0.00039 142 2S -0.10863 -0.02746 0.00830 0.05217 -0.00562 143 2PX -0.10762 0.05877 -0.02853 -0.13366 -0.01842 144 2PY 0.11954 0.04679 -0.03621 -0.02671 0.03034 145 2PZ -0.06593 0.00142 0.03221 -0.09952 0.08120 146 3S -0.88403 -0.17491 -0.05529 0.24534 0.03999 147 3PX -0.16135 0.09906 0.00119 -0.22446 -0.04659 148 3PY 0.25950 0.08053 -0.00833 -0.06504 -0.00250 149 3PZ -0.10354 0.00319 0.06918 -0.15303 0.11623 150 4XX 0.03184 0.00387 -0.00899 -0.00289 -0.00433 151 4YY 0.01262 -0.00048 0.00479 -0.00120 -0.00401 152 4ZZ 0.03538 0.00485 0.00465 -0.00102 0.00641 153 4XY 0.00061 0.00350 -0.00326 -0.00326 0.00311 154 4XZ 0.01104 -0.00581 -0.00496 0.00129 0.00238 155 4YZ 0.00185 -0.00293 -0.00213 -0.00102 0.00018 156 20 O 1S -0.07608 0.01478 0.00053 -0.02389 0.00145 157 2S 0.10878 -0.02787 -0.00812 0.05237 0.00433 158 2PX 0.10751 0.05907 0.02774 -0.13324 0.01944 159 2PY 0.11974 -0.04782 -0.03543 0.02702 0.02910 160 2PZ 0.06664 0.00037 -0.03119 -0.09868 -0.07877 161 3S 0.88523 -0.17520 0.05570 0.24830 -0.05266 162 3PX 0.16154 0.09849 -0.00219 -0.22407 0.04699 163 3PY 0.26002 -0.08119 -0.00688 0.06643 -0.00458 164 3PZ 0.10515 0.00118 -0.06728 -0.15200 -0.11125 165 4XX -0.03188 0.00411 0.00900 -0.00297 0.00496 166 4YY -0.01267 -0.00058 -0.00470 -0.00131 0.00433 167 4ZZ -0.03539 0.00482 -0.00462 -0.00107 -0.00588 168 4XY 0.00070 -0.00356 -0.00315 0.00322 0.00344 169 4XZ -0.01108 -0.00568 0.00506 0.00131 -0.00218 170 4YZ 0.00190 0.00286 -0.00222 0.00102 0.00008 171 21 C 1S 0.00037 0.01470 -0.00010 -0.04310 -0.00138 172 2S -0.00060 -0.04617 0.00041 0.07879 0.00214 173 2PX 0.00001 -0.09813 0.00104 0.02248 0.00496 174 2PY 0.43295 -0.00063 -0.01789 0.00058 -0.01984 175 2PZ 0.00001 0.02292 -0.00099 0.01507 -0.00298 176 3S -0.00544 -0.19982 0.00082 0.57873 0.02086 177 3PX -0.00001 -0.34876 0.00405 0.00175 0.01278 178 3PY 1.04278 -0.00199 -0.09214 0.00130 -0.03435 179 3PZ -0.00025 0.07417 -0.00301 0.02644 -0.00738 180 4XX 0.00002 0.00427 -0.00010 0.00280 -0.00023 181 4YY -0.00008 -0.00066 0.00005 -0.01276 0.00002 182 4ZZ 0.00011 -0.00127 0.00002 0.00092 -0.00009 183 4XY 0.02224 -0.00010 -0.00774 0.00001 -0.00158 184 4XZ 0.00003 -0.00677 0.00003 -0.00159 -0.00005 185 4YZ 0.02400 -0.00002 0.00035 -0.00002 0.00671 186 22 H 1S 0.00026 -0.00288 0.00009 0.00221 -0.00054 187 2S 0.00513 -0.06716 0.00368 -0.30568 0.00096 188 23 H 1S 0.00014 0.02212 -0.00035 0.01548 -0.00130 189 2S 0.00236 0.52617 -0.00642 -0.27053 -0.02993 51 52 53 54 55 V V V V V Eigenvalues -- 0.14639 0.16447 0.16840 0.17585 0.19158 1 1 C 1S 0.01375 0.01411 0.03643 -0.02850 0.07938 2 2S -0.02631 0.02035 -0.03005 0.05215 -0.12188 3 2PX -0.00305 0.07921 0.05355 0.04738 0.08947 4 2PY 0.02722 0.04529 0.09658 0.03291 0.07077 5 2PZ 0.08163 -0.01711 0.02000 -0.04722 0.08800 6 3S -0.26918 -0.40021 -0.77708 0.29570 -1.03759 7 3PX 0.04442 0.08621 0.07024 -0.04202 0.46205 8 3PY 0.11339 0.14760 0.36409 -0.03455 0.31468 9 3PZ 0.11585 -0.00250 0.02018 -0.21504 0.62959 10 4XX 0.00480 -0.00322 -0.00028 0.00372 0.00720 11 4YY -0.00181 0.00481 0.00090 -0.01232 0.00927 12 4ZZ -0.00262 0.00722 0.00673 0.00116 0.00236 13 4XY -0.00017 0.00641 0.00263 -0.00017 -0.00370 14 4XZ -0.00213 0.00764 0.00405 0.00165 0.00492 15 4YZ 0.00438 -0.00470 -0.00799 0.00327 -0.00474 16 2 C 1S -0.00830 -0.01206 -0.07120 0.00927 -0.02513 17 2S 0.01444 0.01234 0.08402 -0.03201 0.07385 18 2PX 0.03368 -0.07335 -0.03279 0.02470 -0.01811 19 2PY 0.00165 -0.00422 -0.06351 0.09749 0.05108 20 2PZ 0.00262 0.04875 0.09598 0.03165 -0.03671 21 3S 0.08884 0.25181 1.26848 -0.07169 -0.00881 22 3PX 0.00560 -0.14503 -0.14517 0.00443 -0.07005 23 3PY -0.02665 0.07373 -0.21527 0.45328 -0.20687 24 3PZ -0.07897 0.11276 0.17242 0.34992 -0.13119 25 4XX -0.00367 0.00074 -0.00494 -0.00214 -0.00561 26 4YY 0.00227 0.00093 0.00142 0.00141 0.01026 27 4ZZ -0.00043 -0.00528 -0.01018 0.00078 -0.00933 28 4XY -0.00050 -0.00148 0.00178 -0.00317 0.00667 29 4XZ 0.00148 -0.00230 -0.00206 -0.00030 -0.00637 30 4YZ -0.00218 -0.00540 -0.00520 -0.01192 0.00576 31 3 C 1S -0.01005 -0.01190 -0.07105 -0.00897 0.02416 32 2S 0.01681 0.01189 0.08374 0.03157 -0.07263 33 2PX 0.03953 -0.07454 -0.03380 -0.02448 0.01873 34 2PY 0.00252 0.00469 0.06372 0.09749 0.05233 35 2PZ -0.00073 0.04938 0.09663 -0.03169 0.03759 36 3S 0.11906 0.25115 1.26674 0.06684 0.02430 37 3PX 0.01784 -0.14738 -0.14729 -0.00301 0.07329 38 3PY 0.04083 -0.07457 0.21605 0.45381 -0.20099 39 3PZ -0.08090 0.11332 0.17279 -0.34931 0.13296 40 4XX -0.00383 0.00074 -0.00492 0.00215 0.00559 41 4YY 0.00228 0.00083 0.00137 -0.00133 -0.01041 42 4ZZ -0.00076 -0.00519 -0.01010 -0.00082 0.00931 43 4XY 0.00064 0.00148 -0.00180 -0.00318 0.00662 44 4XZ 0.00181 -0.00230 -0.00209 0.00027 0.00639 45 4YZ 0.00220 0.00545 0.00523 -0.01194 0.00567 46 4 C 1S 0.01274 0.01411 0.03660 0.02835 -0.07919 47 2S -0.02446 0.02039 -0.03030 -0.05198 0.12122 48 2PX -0.00694 0.07964 0.05367 -0.04748 -0.08965 49 2PY -0.02577 -0.04524 -0.09657 0.03332 0.07077 50 2PZ 0.08196 -0.01790 0.01952 0.04728 -0.08680 51 3S -0.24892 -0.40155 -0.78001 -0.29260 1.03605 52 3PX 0.03173 0.08629 0.07045 0.04196 -0.46050 53 3PY -0.11594 -0.14689 -0.36373 -0.03374 0.31522 54 3PZ 0.11324 -0.00500 0.01876 0.21481 -0.62736 55 4XX 0.00497 -0.00331 -0.00035 -0.00373 -0.00721 56 4YY -0.00165 0.00484 0.00093 0.01231 -0.00928 57 4ZZ -0.00288 0.00727 0.00679 -0.00116 -0.00237 58 4XY 0.00004 -0.00637 -0.00261 -0.00013 -0.00357 59 4XZ -0.00202 0.00760 0.00403 -0.00165 -0.00498 60 4YZ -0.00435 0.00466 0.00796 0.00327 -0.00468 61 5 H 1S 0.00116 0.03901 0.01840 0.00830 0.05120 62 2S 0.33485 0.33851 0.63067 -0.24949 1.40148 63 6 H 1S 0.00120 0.03894 0.01832 -0.00830 -0.05161 64 2S 0.31721 0.33729 0.63171 0.24713 -1.39753 65 7 C 1S 0.03476 -0.05657 -0.01785 -0.03431 -0.04983 66 2S -0.07237 0.09098 0.04374 0.05065 0.07106 67 2PX -0.07820 0.05524 0.06654 -0.01849 0.03696 68 2PY 0.06196 -0.11912 -0.06974 0.02994 -0.00075 69 2PZ -0.03385 0.01742 0.06535 -0.10778 -0.14041 70 3S -0.46244 0.93068 0.09832 0.49421 0.82801 71 3PX -0.11395 0.18745 0.12496 -0.19099 -0.07314 72 3PY 0.22172 -0.47460 0.00475 -0.07720 0.05213 73 3PZ -0.04323 0.02106 0.12643 -0.40424 -0.39330 74 4XX 0.00516 -0.00986 -0.00517 -0.00029 -0.00431 75 4YY -0.00721 0.01042 -0.00228 -0.01478 -0.00936 76 4ZZ 0.00431 -0.00376 0.00298 0.00164 0.00099 77 4XY -0.00804 0.00088 0.01024 0.00253 -0.00076 78 4XZ 0.00861 -0.01379 -0.00496 -0.00269 -0.00670 79 4YZ -0.00368 0.00844 0.01301 0.00594 0.00725 80 8 H 1S 0.00223 -0.01551 0.04969 -0.01681 -0.02530 81 2S 0.31803 -0.73194 0.10997 -0.61228 -0.72954 82 9 C 1S 0.03420 -0.05666 -0.01785 0.03435 0.05097 83 2S -0.07163 0.09114 0.04377 -0.05075 -0.07306 84 2PX -0.07257 0.05480 0.06576 0.01791 -0.03819 85 2PY -0.06218 0.11944 0.06959 0.02954 -0.00439 86 2PZ -0.04146 0.01876 0.06673 0.10767 0.14168 87 3S -0.45008 0.93157 0.09794 -0.49457 -0.84623 88 3PX -0.10754 0.18768 0.12392 0.18953 0.07160 89 3PY -0.21875 0.47356 -0.00647 -0.07890 0.04271 90 3PZ -0.06293 0.02397 0.12964 0.40362 0.39503 91 4XX 0.00510 -0.00990 -0.00520 0.00032 0.00431 92 4YY -0.00742 0.01048 -0.00218 0.01470 0.00935 93 4ZZ 0.00452 -0.00386 0.00288 -0.00160 -0.00085 94 4XY 0.00818 -0.00081 -0.01023 0.00258 -0.00058 95 4XZ 0.00831 -0.01374 -0.00496 0.00275 0.00670 96 4YZ 0.00335 -0.00836 -0.01299 0.00606 0.00744 97 10 H 1S 0.00212 -0.01545 0.04980 0.01654 0.02479 98 2S 0.29635 -0.73062 0.11324 0.61136 0.74709 99 11 H 1S 0.00817 0.00016 -0.01601 -0.00517 -0.02725 100 2S -0.09910 0.00196 -0.72527 -0.54322 0.08238 101 12 H 1S 0.00804 0.00036 -0.01588 0.00523 0.02658 102 2S -0.06849 0.00154 -0.72499 0.54579 -0.09666 103 13 C 1S -0.02361 0.00682 0.03500 -0.10388 0.01881 104 2S 0.01899 -0.01788 -0.03679 0.07728 0.00220 105 2PX 0.04272 -0.01229 0.08488 0.00889 0.00703 106 2PY 0.05113 -0.00846 -0.04356 0.00139 0.09584 107 2PZ 0.06328 0.07219 0.04934 0.10720 -0.03161 108 3S 0.46213 -0.03983 -0.57028 2.09206 -0.55498 109 3PX 0.15377 0.04839 0.28512 -0.09527 -0.03234 110 3PY 0.12562 -0.01173 -0.25563 -0.36680 0.40714 111 3PZ 0.12405 0.15622 0.21163 0.22211 0.04622 112 4XX -0.00593 0.00291 -0.00238 -0.00365 -0.00147 113 4YY -0.00261 -0.00101 -0.00229 -0.01319 0.00978 114 4ZZ 0.00181 -0.00076 0.01046 -0.00366 -0.00733 115 4XY -0.00453 -0.00382 -0.01028 -0.00071 0.00065 116 4XZ -0.00191 0.00108 0.00624 -0.00031 -0.00459 117 4YZ -0.00196 -0.00403 -0.01173 0.00114 -0.00251 118 14 H 1S -0.03306 -0.00684 -0.02830 -0.00866 -0.01801 119 2S -0.48873 -0.06440 -0.12919 -0.66710 -0.03490 120 15 H 1S 0.01120 -0.00913 -0.00547 -0.01029 -0.00909 121 2S -0.18009 -0.13497 0.31598 -0.86124 -0.00953 122 16 C 1S -0.02370 0.00690 0.03528 0.10379 -0.01865 123 2S 0.01967 -0.01807 -0.03706 -0.07720 -0.00237 124 2PX 0.04135 -0.01194 0.08527 -0.00927 -0.00667 125 2PY -0.05071 0.00883 0.04365 0.00160 0.09552 126 2PZ 0.06167 0.07209 0.04906 -0.10755 0.03313 127 3S 0.45982 -0.04025 -0.57558 -2.09065 0.55160 128 3PX 0.14871 0.04950 0.28690 0.09352 0.03413 129 3PY -0.13185 0.01331 0.25518 -0.36704 0.41019 130 3PZ 0.12070 0.15505 0.21100 -0.22444 -0.04145 131 4XX -0.00569 0.00291 -0.00234 0.00367 0.00144 132 4YY -0.00273 -0.00108 -0.00236 0.01320 -0.00986 133 4ZZ 0.00176 -0.00066 0.01055 0.00363 0.00741 134 4XY 0.00463 0.00378 0.01024 -0.00076 0.00076 135 4XZ -0.00158 0.00105 0.00626 0.00030 0.00456 136 4YZ 0.00197 0.00401 0.01168 0.00113 -0.00237 137 17 H 1S -0.03192 -0.00692 -0.02834 0.00887 0.01730 138 2S -0.48166 -0.06401 -0.12786 0.66793 0.03266 139 18 H 1S 0.00982 -0.00881 -0.00528 0.01027 0.00923 140 2S -0.18500 -0.13186 0.31995 0.86094 0.00868 141 19 O 1S -0.03331 0.06785 -0.01619 0.01218 0.00295 142 2S 0.04536 -0.08968 0.01473 0.00163 -0.00053 143 2PX -0.03762 0.07739 0.10223 -0.05608 -0.01984 144 2PY -0.05002 0.17657 -0.09913 0.03915 -0.01986 145 2PZ -0.06856 0.03791 0.11548 -0.01258 -0.05202 146 3S 0.39189 -0.89230 0.25002 -0.24815 -0.06353 147 3PX -0.02549 0.19248 0.17036 -0.03818 -0.00918 148 3PY -0.09048 0.33459 -0.22582 0.07483 0.00608 149 3PZ -0.14276 0.06751 0.18097 -0.03620 -0.07020 150 4XX -0.01747 0.02454 -0.00198 0.01331 0.00341 151 4YY -0.00961 0.01813 -0.00867 0.00728 0.00423 152 4ZZ -0.01386 0.02989 -0.00755 0.00446 -0.00515 153 4XY 0.00828 -0.00685 0.00539 -0.00262 -0.00398 154 4XZ -0.00477 -0.00459 0.00810 0.00511 -0.00264 155 4YZ -0.00386 -0.00887 0.00286 -0.00747 -0.00291 156 20 O 1S -0.03334 0.06779 -0.01615 -0.01228 -0.00248 157 2S 0.04563 -0.08970 0.01458 -0.00146 -0.00007 158 2PX -0.03671 0.07714 0.10218 0.05592 0.01645 159 2PY 0.05131 -0.17662 0.09869 0.03935 -0.02421 160 2PZ -0.07110 0.03754 0.11599 0.01230 0.04997 161 3S 0.39111 -0.89139 0.24981 0.24939 0.05698 162 3PX -0.02359 0.19211 0.17012 0.03784 0.00241 163 3PY 0.09105 -0.33455 0.22499 0.07511 -0.00229 164 3PZ -0.14634 0.06678 0.18209 0.03579 0.06609 165 4XX -0.01731 0.02446 -0.00204 -0.01335 -0.00323 166 4YY -0.00949 0.01804 -0.00866 -0.00726 -0.00403 167 4ZZ -0.01409 0.02995 -0.00752 -0.00452 0.00525 168 4XY -0.00815 0.00686 -0.00543 -0.00260 -0.00391 169 4XZ -0.00486 -0.00459 0.00806 -0.00514 0.00239 170 4YZ 0.00389 0.00882 -0.00290 -0.00747 -0.00288 171 21 C 1S 0.07712 -0.06203 0.07430 -0.00001 -0.00104 172 2S -0.11731 0.10685 -0.12225 -0.00002 0.00174 173 2PX -0.28357 -0.30333 0.17986 0.00006 -0.00067 174 2PY -0.00036 0.00034 -0.00008 0.15176 0.06061 175 2PZ 0.18161 -0.00547 0.01886 0.00053 -0.00235 176 3S -1.16942 0.57780 -0.91428 0.00030 0.01321 177 3PX -0.73272 -0.83589 0.54204 -0.00008 -0.00300 178 3PY -0.00070 0.00104 -0.00072 0.24406 0.06572 179 3PZ 0.45643 -0.03904 0.11090 0.00090 -0.00771 180 4XX 0.01253 -0.00291 -0.00446 0.00002 0.00008 181 4YY -0.00231 -0.00381 0.01987 -0.00003 -0.00028 182 4ZZ 0.00640 -0.00060 -0.00850 0.00001 0.00015 183 4XY -0.00004 0.00006 0.00001 0.01054 0.00319 184 4XZ 0.00293 -0.02106 0.01076 0.00003 -0.00019 185 4YZ 0.00011 0.00000 0.00004 0.00410 -0.00304 186 22 H 1S 0.02854 -0.01657 -0.02122 -0.00001 0.00066 187 2S -0.11522 -0.51864 0.47366 -0.00077 0.00253 188 23 H 1S 0.07503 0.01845 -0.03596 0.00003 0.00031 189 2S 1.71915 0.63580 -0.14447 0.00038 -0.00685 56 57 58 59 60 V V V V V Eigenvalues -- 0.19229 0.20308 0.22877 0.23537 0.24293 1 1 C 1S 0.01176 0.04035 -0.01699 -0.00978 0.00727 2 2S -0.03222 -0.11107 0.06526 -0.00445 -0.00110 3 2PX -0.01190 0.00836 0.00688 -0.06080 0.07627 4 2PY 0.02569 -0.00181 -0.03220 0.05405 0.10063 5 2PZ 0.04481 0.04030 0.02214 0.00804 0.08306 6 3S -0.13696 -0.15678 0.21980 0.51007 -0.41700 7 3PX 0.03188 0.34102 -0.01372 -0.07133 0.26056 8 3PY 0.12196 0.23610 -0.21001 0.29271 0.33435 9 3PZ 0.05034 0.42941 -0.08755 0.05376 0.42069 10 4XX 0.00063 -0.00333 0.00221 0.00208 -0.00409 11 4YY -0.00278 0.01131 0.00524 -0.00613 0.01274 12 4ZZ 0.00072 -0.00375 -0.00131 0.00526 -0.00895 13 4XY -0.00504 -0.00320 0.00845 0.00179 -0.00850 14 4XZ -0.00214 -0.00146 0.00355 0.00555 -0.01196 15 4YZ -0.00316 -0.00495 0.00306 -0.00094 0.00209 16 2 C 1S -0.04820 -0.04746 0.01905 -0.02593 0.04839 17 2S 0.06028 0.07401 -0.02566 0.04320 -0.05316 18 2PX 0.01632 0.01877 -0.00829 0.02879 -0.03406 19 2PY -0.06175 -0.11878 0.09911 -0.01243 -0.17815 20 2PZ 0.04064 0.00336 0.08224 0.00943 -0.19319 21 3S 0.78857 0.49949 -0.32273 0.41040 -0.89920 22 3PX 0.15617 0.09754 -0.03831 0.39798 -0.22017 23 3PY -0.26600 -0.70351 0.47061 -0.13612 -0.91468 24 3PZ 0.13606 -0.03273 0.26108 -0.00107 -0.86014 25 4XX -0.00306 0.00250 0.00450 -0.00602 0.00231 26 4YY -0.00430 -0.00653 -0.00247 0.00449 -0.00046 27 4ZZ -0.00266 -0.00591 0.00184 -0.00255 0.00501 28 4XY -0.00125 0.00628 0.00383 -0.01030 0.00162 29 4XZ -0.00014 -0.00495 0.00851 -0.01284 0.00079 30 4YZ 0.00023 0.00033 -0.00841 0.00371 0.00448 31 3 C 1S -0.04878 0.04745 0.01905 0.02607 0.04845 32 2S 0.06197 -0.07398 -0.02582 -0.04314 -0.05313 33 2PX 0.01606 -0.01888 -0.00858 -0.02866 -0.03369 34 2PY 0.06073 -0.11888 -0.09914 -0.01179 0.17893 35 2PZ 0.03987 -0.00383 0.08182 -0.00991 -0.19292 36 3S 0.78849 -0.49947 -0.32209 -0.41414 -0.90036 37 3PX 0.15581 -0.09865 -0.04026 -0.39821 -0.21758 38 3PY 0.27152 -0.70377 -0.47152 -0.13147 0.91854 39 3PZ 0.13404 0.03074 0.25932 -0.00133 -0.85910 40 4XX -0.00316 -0.00248 0.00449 0.00601 0.00229 41 4YY -0.00406 0.00649 -0.00252 -0.00449 -0.00042 42 4ZZ -0.00290 0.00592 0.00187 0.00261 0.00501 43 4XY 0.00108 0.00631 -0.00389 -0.01032 -0.00162 44 4XZ -0.00025 0.00495 0.00853 0.01281 0.00074 45 4YZ -0.00038 0.00031 0.00837 0.00366 -0.00459 46 4 C 1S 0.01347 -0.04034 -0.01690 0.00981 0.00731 47 2S -0.03491 0.11099 0.06517 0.00423 -0.00124 48 2PX -0.01008 -0.00861 0.00714 0.06139 0.07570 49 2PY -0.02716 -0.00165 0.03229 0.05365 -0.10111 50 2PZ 0.04672 -0.04022 0.02213 -0.00768 0.08261 51 3S -0.15810 0.15712 0.21731 -0.51040 -0.41687 52 3PX 0.04235 -0.34097 -0.01337 0.07327 0.25915 53 3PY -0.12935 0.23815 0.21080 0.29170 -0.33569 54 3PZ 0.06439 -0.42873 -0.08698 -0.05091 0.41946 55 4XX 0.00080 0.00335 0.00217 -0.00210 -0.00406 56 4YY -0.00258 -0.01128 0.00532 0.00612 0.01270 57 4ZZ 0.00077 0.00371 -0.00135 -0.00529 -0.00893 58 4XY 0.00512 -0.00322 -0.00844 0.00184 0.00858 59 4XZ -0.00199 0.00144 0.00350 -0.00560 -0.01196 60 4YZ 0.00326 -0.00500 -0.00305 -0.00090 -0.00201 61 5 H 1S -0.01712 0.00314 0.01835 0.02261 -0.03820 62 2S 0.22163 0.68215 -0.22624 -0.00319 0.72996 63 6 H 1S -0.01600 -0.00320 0.01834 -0.02270 -0.03821 64 2S 0.25231 -0.68261 -0.22574 0.00618 0.72911 65 7 C 1S 0.05118 0.04098 -0.01082 0.01228 -0.01420 66 2S -0.08710 -0.09719 -0.00329 -0.01722 0.01973 67 2PX -0.03919 -0.00393 -0.01475 -0.01995 0.00331 68 2PY 0.14694 0.03208 -0.02991 0.02838 -0.02341 69 2PZ 0.03609 0.10523 -0.01136 -0.00765 -0.01992 70 3S -0.80058 -0.31010 0.23161 -0.10898 0.24592 71 3PX -0.04111 0.15908 0.05025 0.07893 -0.02334 72 3PY 0.34637 0.46100 -0.11871 0.15598 -0.09399 73 3PZ 0.03941 0.44963 0.00195 0.00275 0.02989 74 4XX 0.00064 0.00530 -0.00554 0.00793 -0.00269 75 4YY 0.00339 0.00955 0.00056 0.00072 0.00226 76 4ZZ 0.00365 -0.00036 0.00025 -0.00161 -0.00148 77 4XY -0.00751 0.00047 -0.00011 0.00334 0.00629 78 4XZ -0.00079 0.00241 -0.00289 0.00339 0.00138 79 4YZ -0.00801 -0.00619 -0.00108 -0.00022 -0.00017 80 8 H 1S -0.01739 0.02574 0.00146 0.00384 0.00554 81 2S 0.73354 0.90830 -0.16098 0.15253 -0.23317 82 9 C 1S 0.05001 -0.04094 -0.01094 -0.01237 -0.01410 83 2S -0.08526 0.09717 -0.00308 0.01729 0.01957 84 2PX -0.03826 0.00427 -0.01470 0.02010 0.00326 85 2PY -0.14698 0.03209 0.03015 0.02850 0.02357 86 2PZ 0.03252 -0.10542 -0.01124 0.00753 -0.02007 87 3S -0.78156 0.30961 0.23308 0.11131 0.24460 88 3PX -0.04289 -0.15825 0.05029 -0.07963 -0.02400 89 3PY -0.34814 0.46273 0.11920 0.15695 0.09455 90 3PZ 0.03030 -0.44831 0.00202 -0.00214 0.02934 91 4XX 0.00055 -0.00530 -0.00558 -0.00791 -0.00266 92 4YY 0.00315 -0.00948 0.00055 -0.00074 0.00227 93 4ZZ 0.00373 0.00029 0.00027 0.00161 -0.00150 94 4XY 0.00753 0.00047 0.00014 0.00333 -0.00632 95 4XZ -0.00091 -0.00237 -0.00291 -0.00336 0.00138 96 4YZ 0.00785 -0.00624 0.00107 -0.00023 0.00018 97 10 H 1S -0.01796 -0.02562 0.00147 -0.00377 0.00544 98 2S 0.71749 -0.90793 -0.16223 -0.15440 -0.23411 99 11 H 1S -0.02971 0.07842 0.00253 -0.02164 -0.01318 100 2S -0.64733 1.08394 0.67730 0.30226 -0.68848 101 12 H 1S -0.03036 -0.07845 0.00258 0.02157 -0.01321 102 2S -0.64388 -1.08390 0.67775 -0.30555 -0.68799 103 13 C 1S 0.01160 -0.07073 -0.03071 -0.01924 -0.06269 104 2S -0.00942 0.09510 0.05616 0.03062 0.04822 105 2PX 0.01673 -0.04178 0.11449 0.30105 0.01093 106 2PY -0.00025 -0.01261 0.05669 0.03436 0.06967 107 2PZ 0.05112 0.07282 0.07372 -0.10781 -0.09720 108 3S -0.24890 0.91608 0.47558 0.23341 1.34334 109 3PX 0.08690 -0.02978 0.49265 1.20458 -0.11760 110 3PY -0.16996 0.05850 0.19544 0.19674 0.35244 111 3PZ 0.17522 0.32457 0.31564 -0.45008 -0.83761 112 4XX -0.00150 -0.00176 -0.01561 0.00005 0.01072 113 4YY -0.00306 -0.01350 0.00368 -0.00047 0.00191 114 4ZZ 0.00501 -0.00455 0.00809 -0.00373 -0.02397 115 4XY -0.00696 0.00048 -0.01733 0.00767 -0.00049 116 4XZ -0.00009 -0.00168 -0.00809 -0.00167 -0.01396 117 4YZ -0.00938 0.00436 -0.00319 -0.00303 0.01289 118 14 H 1S -0.03031 -0.02088 -0.12172 -0.04089 0.02781 119 2S -0.08996 -0.41818 -1.03944 -1.30625 -0.25723 120 15 H 1S 0.00347 -0.01526 0.03779 0.02259 0.06427 121 2S 0.02587 -0.72071 -0.08551 1.06824 0.04800 122 16 C 1S 0.01218 0.07073 -0.03063 0.01918 -0.06253 123 2S -0.00952 -0.09506 0.05611 -0.03073 0.04808 124 2PX 0.01683 0.04168 0.11390 -0.30100 0.01169 125 2PY -0.00209 -0.01244 -0.05702 0.03454 -0.07016 126 2PZ 0.05018 -0.07298 0.07330 0.10817 -0.09700 127 3S -0.26459 -0.91612 0.47409 -0.23153 1.34053 128 3PX 0.08660 0.02924 0.49057 -1.20528 -0.11625 129 3PY 0.15915 0.05928 -0.19656 0.19736 -0.35359 130 3PZ 0.17590 -0.32437 0.31450 0.44907 -0.83658 131 4XX -0.00151 0.00175 -0.01557 0.00006 0.01064 132 4YY -0.00289 0.01348 0.00364 0.00044 0.00203 133 4ZZ 0.00488 0.00458 0.00814 0.00361 -0.02401 134 4XY 0.00695 0.00049 0.01740 0.00764 0.00050 135 4XZ -0.00011 0.00169 -0.00800 0.00166 -0.01403 136 4YZ 0.00941 0.00437 0.00319 -0.00301 -0.01281 137 17 H 1S -0.03056 0.02089 -0.12164 0.04119 0.02743 138 2S -0.08902 0.41840 -1.03620 1.30800 -0.26220 139 18 H 1S 0.00311 0.01523 0.03767 -0.02254 0.06432 140 2S 0.02652 0.72056 -0.08685 -1.06784 0.04930 141 19 O 1S 0.02269 -0.00464 0.00739 0.00662 0.00643 142 2S -0.02712 -0.01037 -0.01072 -0.01113 -0.01161 143 2PX -0.15592 0.01812 -0.03627 -0.02032 0.00333 144 2PY 0.19853 0.01317 0.04612 0.05528 0.03477 145 2PZ -0.09081 0.05725 0.09606 0.02909 0.02174 146 3S -0.32200 0.14233 -0.12051 -0.06565 -0.09858 147 3PX -0.30566 0.00350 -0.03229 -0.00423 0.01357 148 3PY 0.38069 -0.05664 0.05601 0.02690 0.03091 149 3PZ -0.18816 0.08516 0.15544 0.01529 0.05684 150 4XX 0.00855 -0.00487 0.00306 0.00933 0.00250 151 4YY 0.00971 -0.00473 0.00656 0.00063 0.00055 152 4ZZ 0.00692 -0.00687 -0.00460 -0.00115 0.00112 153 4XY -0.00400 0.00111 -0.00603 -0.00122 -0.00091 154 4XZ -0.00960 0.00563 -0.00355 0.00702 -0.00304 155 4YZ -0.00339 -0.00008 -0.00001 -0.00629 0.00226 156 20 O 1S 0.02263 0.00460 0.00735 -0.00662 0.00648 157 2S -0.02699 0.01038 -0.01063 0.01108 -0.01166 158 2PX -0.15635 -0.01812 -0.03643 0.02064 0.00334 159 2PY -0.19727 0.01358 -0.04631 0.05553 -0.03503 160 2PZ -0.09276 -0.05722 0.09572 -0.02911 0.02194 161 3S -0.32159 -0.14167 -0.12023 0.06571 -0.09928 162 3PX -0.30592 -0.00354 -0.03250 0.00459 0.01395 163 3PY -0.37919 -0.05604 -0.05644 0.02724 -0.03134 164 3PZ -0.19096 -0.08530 0.15501 -0.01530 0.05711 165 4XX 0.00856 0.00482 0.00305 -0.00935 0.00255 166 4YY 0.00976 0.00474 0.00655 -0.00062 0.00059 167 4ZZ 0.00676 0.00682 -0.00459 0.00112 0.00110 168 4XY 0.00414 0.00113 0.00603 -0.00120 0.00094 169 4XZ -0.00965 -0.00562 -0.00355 -0.00704 -0.00302 170 4YZ 0.00348 -0.00010 0.00004 -0.00631 -0.00222 171 21 C 1S -0.09799 0.00005 0.03335 0.00001 0.01038 172 2S 0.16895 -0.00005 -0.02619 -0.00011 -0.03691 173 2PX -0.08627 -0.00003 -0.02139 0.00027 0.03072 174 2PY -0.00002 -0.00257 0.00069 0.12699 0.00002 175 2PZ -0.21233 0.00002 -0.30168 0.00035 -0.13993 176 3S 1.23209 -0.00077 -0.77801 0.00035 -0.20140 177 3PX -0.32832 0.00005 0.19390 0.00012 0.06231 178 3PY 0.00159 -0.13170 0.00148 0.06864 0.00079 179 3PZ -0.66950 0.00009 -0.85395 0.00055 -0.34553 180 4XX 0.00781 0.00000 -0.00821 0.00002 -0.00515 181 4YY -0.02661 0.00000 -0.00239 -0.00002 -0.00543 182 4ZZ 0.01482 0.00001 0.01853 -0.00001 0.00512 183 4XY 0.00000 0.00281 0.00002 0.01366 -0.00002 184 4XZ -0.01855 0.00002 -0.00093 0.00002 -0.00372 185 4YZ -0.00002 0.00082 -0.00004 0.00371 -0.00002 186 22 H 1S 0.05691 0.00001 0.10970 -0.00009 0.03853 187 2S 0.14087 0.00008 1.58281 -0.00064 0.61019 188 23 H 1S 0.03386 0.00001 -0.03008 0.00002 -0.00876 189 2S -0.55686 0.00040 -0.23260 -0.00019 -0.16521 61 62 63 64 65 V V V V V Eigenvalues -- 0.25298 0.30959 0.31384 0.32789 0.35849 1 1 C 1S 0.01310 0.04840 -0.06055 -0.00046 -0.00158 2 2S -0.02199 -0.04453 0.03096 -0.01089 -0.00645 3 2PX -0.07062 -0.02294 0.11844 -0.07495 -0.00100 4 2PY -0.02533 -0.20041 -0.04103 0.01995 0.02850 5 2PZ -0.14947 0.04200 0.10039 0.08235 0.01056 6 3S -0.31601 -1.43046 1.94756 -0.05283 0.23224 7 3PX -0.41868 -0.00481 0.91376 -0.08969 0.00629 8 3PY -0.25904 -1.40261 -0.71095 -0.22587 0.27345 9 3PZ -0.56977 0.29051 0.78173 0.15152 0.13421 10 4XX -0.00626 -0.00324 -0.01698 0.01126 0.00311 11 4YY 0.00220 0.02493 0.00734 -0.00850 -0.00162 12 4ZZ 0.00427 -0.01676 -0.00232 -0.00640 0.00050 13 4XY 0.00286 -0.00328 0.02469 0.00290 -0.00165 14 4XZ -0.00356 -0.01398 -0.01190 -0.00967 0.00062 15 4YZ 0.00662 0.00085 0.02285 -0.00116 0.00120 16 2 C 1S -0.00048 0.05389 0.05012 0.01642 0.00351 17 2S -0.02280 -0.06004 -0.05566 -0.02111 0.03351 18 2PX -0.03220 0.05053 0.17202 0.09619 0.01037 19 2PY -0.04161 -0.03817 -0.13497 0.01730 -0.00125 20 2PZ 0.02802 -0.15310 0.17524 -0.04668 -0.01812 21 3S 0.32714 -1.38263 -1.39284 -0.38753 -0.24864 22 3PX -0.32610 0.06150 1.07578 0.07119 -0.03172 23 3PY -0.10911 -0.09638 -0.85830 -0.07011 -0.19218 24 3PZ -0.20640 -0.67648 1.01530 -0.12367 -0.13544 25 4XX -0.00185 0.00948 0.01065 -0.00475 -0.00826 26 4YY 0.00684 -0.02189 -0.00197 0.00278 0.00238 27 4ZZ -0.00529 0.01838 -0.00281 0.00332 0.00674 28 4XY 0.01250 0.01064 -0.01259 0.00577 -0.01152 29 4XZ -0.00574 0.01149 0.00230 0.00118 -0.00132 30 4YZ 0.02132 0.01420 -0.01335 -0.00274 0.00782 31 3 C 1S 0.00055 -0.05349 0.05050 -0.01657 -0.00345 32 2S 0.02266 0.05945 -0.05596 0.02132 -0.03359 33 2PX 0.03205 -0.05013 0.17233 -0.09696 -0.01046 34 2PY -0.04128 -0.03732 0.13443 0.01692 -0.00126 35 2PZ -0.02880 0.15408 0.17525 0.04615 0.01712 36 3S -0.32822 1.37247 -1.40274 0.39302 0.24812 37 3PX 0.32541 -0.05594 1.07969 -0.07664 0.02929 38 3PY -0.10894 -0.09108 0.85413 -0.07402 -0.19180 39 3PZ 0.20280 0.68236 1.01514 0.11919 0.13149 40 4XX 0.00189 -0.00934 0.01081 0.00479 0.00826 41 4YY -0.00699 0.02175 -0.00224 -0.00276 -0.00232 42 4ZZ 0.00540 -0.01836 -0.00262 -0.00332 -0.00677 43 4XY 0.01244 0.01078 0.01251 0.00577 -0.01165 44 4XZ 0.00579 -0.01139 0.00244 -0.00116 0.00130 45 4YZ 0.02124 0.01446 0.01329 -0.00283 0.00788 46 4 C 1S -0.01306 -0.04880 -0.06031 0.00068 0.00164 47 2S 0.02195 0.04491 0.03078 0.01061 0.00678 48 2PX 0.07053 0.02336 0.11923 0.07449 0.00125 49 2PY -0.02618 -0.20026 0.04204 0.02010 0.02831 50 2PZ 0.14962 -0.04171 0.10064 -0.08243 -0.01064 51 3S 0.31387 1.44201 1.94027 0.04478 -0.23539 52 3PX 0.41818 0.00772 0.91902 0.08535 -0.00652 53 3PY -0.26261 -1.39795 0.71534 -0.22889 0.27255 54 3PZ 0.56978 -0.28838 0.78534 -0.15562 -0.13384 55 4XX 0.00630 0.00312 -0.01716 -0.01120 -0.00305 56 4YY -0.00221 -0.02481 0.00774 0.00841 0.00170 57 4ZZ -0.00430 0.01671 -0.00247 0.00642 -0.00053 58 4XY 0.00286 -0.00354 -0.02454 0.00301 -0.00165 59 4XZ 0.00356 0.01391 -0.01207 0.00970 -0.00058 60 4YZ 0.00661 0.00059 -0.02279 -0.00109 0.00126 61 5 H 1S -0.00583 -0.05698 0.07844 -0.05178 0.00426 62 2S -0.70248 -0.14553 0.22048 -0.03856 0.14439 63 6 H 1S 0.00567 0.05736 0.07818 0.05138 -0.00427 64 2S 0.70409 0.14820 0.22077 0.03763 -0.14388 65 7 C 1S -0.01032 -0.00841 -0.00390 -0.02114 0.11461 66 2S 0.00664 0.01014 0.00306 -0.02348 -0.13574 67 2PX -0.02300 0.05664 0.00643 -0.13945 -0.16063 68 2PY 0.03052 -0.03535 -0.00983 0.26564 -0.16092 69 2PZ 0.00467 -0.03890 0.03765 -0.13196 -0.23957 70 3S 0.27399 0.04058 0.01756 1.25492 -2.49556 71 3PX -0.06508 0.07440 -0.02611 -0.63688 -0.99555 72 3PY 0.20626 -0.30402 0.02043 1.83735 -1.87484 73 3PZ 0.00543 -0.03480 0.00814 -0.29711 -0.93634 74 4XX 0.00056 0.00041 -0.00132 0.00728 -0.00549 75 4YY -0.00555 0.00087 0.00027 -0.02737 0.02316 76 4ZZ 0.00196 -0.00289 0.00080 0.00495 -0.01103 77 4XY 0.00119 0.00179 0.00300 0.00481 -0.00164 78 4XZ 0.00068 -0.00315 0.00108 0.01240 0.01183 79 4YZ 0.00122 0.00234 -0.00108 -0.00150 0.00517 80 8 H 1S 0.00131 -0.01347 -0.00625 -0.00311 0.08295 81 2S 0.01497 -0.32521 0.04300 0.41738 -1.06509 82 9 C 1S 0.01038 0.00833 -0.00401 0.02114 -0.11460 83 2S -0.00681 -0.01021 0.00347 0.02387 0.13573 84 2PX 0.02299 -0.05701 0.00731 0.13983 0.16032 85 2PY 0.03049 -0.03503 0.01087 0.26504 -0.16148 86 2PZ -0.00463 0.03913 0.03814 0.13295 0.23870 87 3S -0.27504 -0.03926 0.01615 -1.25658 2.49590 88 3PX 0.06533 -0.07487 -0.02339 0.63706 0.99405 89 3PY 0.20571 -0.30389 -0.01406 1.83545 -1.87900 90 3PZ -0.00483 0.03385 0.00901 0.30385 0.92814 91 4XX -0.00052 -0.00045 -0.00137 -0.00730 0.00546 92 4YY 0.00552 -0.00094 0.00038 0.02741 -0.02324 93 4ZZ -0.00196 0.00296 0.00081 -0.00497 0.01115 94 4XY 0.00119 0.00185 -0.00301 0.00491 -0.00158 95 4XZ -0.00070 0.00315 0.00099 -0.01234 -0.01184 96 4YZ 0.00128 0.00231 0.00107 -0.00139 0.00506 97 10 H 1S -0.00138 0.01346 -0.00635 0.00310 -0.08241 98 2S -0.01444 0.32510 0.03988 -0.41666 1.06191 99 11 H 1S -0.04519 0.09554 -0.01925 -0.01223 -0.00623 100 2S 0.06791 -0.11168 -0.47426 -0.11774 0.13328 101 12 H 1S 0.04513 -0.09562 -0.01849 0.01238 0.00650 102 2S -0.06929 0.10764 -0.47498 0.11893 -0.13279 103 13 C 1S 0.05186 0.02145 0.01292 0.00756 0.01022 104 2S -0.05118 -0.02307 -0.01026 -0.01128 0.00660 105 2PX 0.01272 0.14631 0.01961 0.01051 0.00205 106 2PY 0.31920 -0.14847 -0.06803 -0.06094 0.01792 107 2PZ 0.13311 0.19303 0.02842 0.01488 0.06898 108 3S -0.96449 -0.35608 -0.52155 -0.15200 -0.26791 109 3PX 0.06607 0.59110 -0.17747 0.08320 0.00264 110 3PY 1.39673 -0.56128 -0.30720 -0.19920 0.17791 111 3PZ 0.51025 0.87480 0.04475 0.12344 0.30937 112 4XX -0.01461 0.00229 -0.00431 0.00454 -0.00027 113 4YY 0.02713 -0.00852 0.01131 -0.00409 0.00146 114 4ZZ -0.00568 0.00896 -0.00651 -0.00157 0.00402 115 4XY 0.00217 0.00207 0.00759 0.00011 -0.00150 116 4XZ -0.00131 0.01368 -0.00668 0.00527 -0.00906 117 4YZ 0.00511 0.00465 -0.02273 -0.00120 0.00208 118 14 H 1S -0.06269 0.01244 -0.02850 0.01982 -0.02730 119 2S -0.50372 -0.46552 0.19203 0.05371 -0.11969 120 15 H 1S -0.03888 -0.01603 -0.04210 -0.00412 0.01064 121 2S -0.55989 0.12401 0.06661 0.10540 -0.21579 122 16 C 1S -0.05204 -0.02142 0.01296 -0.00761 -0.01033 123 2S 0.05132 0.02311 -0.01024 0.01137 -0.00660 124 2PX -0.01241 -0.14671 0.02102 -0.01062 -0.00242 125 2PY 0.31930 -0.14728 0.06868 -0.06128 0.01820 126 2PZ -0.13245 -0.19314 0.02942 -0.01544 -0.06880 127 3S 0.96861 0.35379 -0.52262 0.15381 0.27150 128 3PX -0.06479 -0.59396 -0.17143 -0.08283 -0.00326 129 3PY 1.39690 -0.55619 0.31081 -0.19980 0.17734 130 3PZ -0.50846 -0.87661 0.04975 -0.12432 -0.31103 131 4XX 0.01465 -0.00233 -0.00434 -0.00452 0.00030 132 4YY -0.02717 0.00858 0.01118 0.00403 -0.00145 133 4ZZ 0.00565 -0.00899 -0.00634 0.00161 -0.00408 134 4XY 0.00207 0.00204 -0.00755 0.00016 -0.00156 135 4XZ 0.00127 -0.01377 -0.00657 -0.00521 0.00897 136 4YZ 0.00495 0.00489 0.02277 -0.00129 0.00200 137 17 H 1S 0.06287 -0.01249 -0.02834 -0.01959 0.02745 138 2S 0.50288 0.46643 0.18758 -0.05429 0.11984 139 18 H 1S 0.03906 0.01577 -0.04223 0.00429 -0.01037 140 2S 0.55973 -0.12296 0.06897 -0.10510 0.21530 141 19 O 1S 0.00046 -0.00435 0.00411 0.02073 0.04095 142 2S -0.00176 0.01803 -0.03097 -0.04995 -0.04108 143 2PX -0.01577 -0.05917 0.05078 0.19844 0.17774 144 2PY -0.00176 0.03138 -0.03155 -0.07024 0.02850 145 2PZ 0.02699 -0.01831 -0.01055 0.15609 0.16174 146 3S 0.00912 0.03233 0.03563 -0.21395 -0.83614 147 3PX 0.00381 -0.09213 0.04170 0.45569 0.35426 148 3PY -0.01557 0.03743 -0.02115 -0.19999 0.29968 149 3PZ 0.03560 -0.07140 -0.00065 0.37486 0.24729 150 4XX 0.00130 0.00702 -0.00125 0.00093 0.02171 151 4YY 0.00274 0.00214 -0.00752 0.01044 -0.00110 152 4ZZ -0.00420 -0.00257 -0.00745 -0.00238 0.01853 153 4XY -0.00651 0.00077 -0.00199 -0.01682 0.02171 154 4XZ 0.00517 0.00412 -0.00161 0.00167 -0.00779 155 4YZ -0.00354 -0.00418 0.00272 -0.01508 0.01392 156 20 O 1S -0.00046 0.00439 0.00398 -0.02078 -0.04102 157 2S 0.00172 -0.01824 -0.03050 0.05000 0.04130 158 2PX 0.01572 0.05959 0.04917 -0.19858 -0.17780 159 2PY -0.00164 0.03163 0.03095 -0.06990 0.02931 160 2PZ -0.02706 0.01837 -0.01121 -0.15642 -0.16191 161 3S -0.00900 -0.03245 0.03647 0.21509 0.83706 162 3PX -0.00401 0.09255 0.03895 -0.45609 -0.35428 163 3PY -0.01557 0.03725 0.02018 -0.19832 0.30133 164 3PZ -0.03573 0.07173 -0.00252 -0.37618 -0.24651 165 4XX -0.00132 -0.00699 -0.00121 -0.00097 -0.02165 166 4YY -0.00274 -0.00218 -0.00748 -0.01031 0.00096 167 4ZZ 0.00417 0.00251 -0.00743 0.00226 -0.01842 168 4XY -0.00648 0.00082 0.00192 -0.01683 0.02169 169 4XZ -0.00522 -0.00416 -0.00155 -0.00168 0.00787 170 4YZ -0.00359 -0.00420 -0.00271 -0.01513 0.01402 171 21 C 1S 0.00001 0.00005 0.00575 -0.00003 0.00001 172 2S -0.00008 -0.00016 -0.02306 0.00014 -0.00004 173 2PX 0.00006 0.00006 -0.00645 -0.00013 -0.00003 174 2PY 0.07899 0.08194 -0.00069 -0.05041 -0.28897 175 2PZ 0.00003 0.00016 0.03217 -0.00024 -0.00066 176 3S -0.00020 -0.00039 -0.03333 0.00000 -0.00002 177 3PX -0.00005 0.00030 0.02439 -0.00070 -0.00005 178 3PY -0.07252 0.13955 -0.00242 -0.85681 0.12357 179 3PZ -0.00054 0.00025 0.07106 -0.00149 -0.00007 180 4XX -0.00001 -0.00002 -0.00472 -0.00001 0.00000 181 4YY -0.00001 0.00000 0.00402 0.00002 0.00004 182 4ZZ 0.00002 0.00002 0.00016 -0.00003 -0.00006 183 4XY 0.00538 0.00738 -0.00005 -0.00822 -0.01071 184 4XZ 0.00002 0.00003 0.00283 -0.00004 -0.00004 185 4YZ -0.00101 0.00307 -0.00005 -0.00781 -0.01097 186 22 H 1S 0.00008 0.00005 0.00121 0.00002 -0.00001 187 2S 0.00076 0.00024 -0.09290 -0.00002 0.00046 188 23 H 1S -0.00003 -0.00011 -0.01824 0.00007 0.00007 189 2S -0.00007 0.00007 0.05382 0.00019 -0.00012 66 67 68 69 70 V V V V V Eigenvalues -- 0.43746 0.47155 0.47588 0.49325 0.51331 1 1 C 1S -0.09114 -0.00035 0.03875 -0.00488 -0.00104 2 2S 0.02713 -0.05290 -0.01799 0.01120 -0.36606 3 2PX 0.05352 -0.03120 -0.17489 0.11517 -0.05867 4 2PY 0.15128 -0.12437 0.20834 -0.20827 0.01931 5 2PZ 0.10046 0.14834 -0.11071 0.07582 -0.11342 6 3S 3.50795 0.14657 -1.56282 0.01268 0.42762 7 3PX 1.01255 -0.03466 -1.88520 -0.11590 0.03332 8 3PY 2.27212 0.10411 1.63952 0.33044 -0.07989 9 3PZ 1.20677 -0.17483 -1.48408 -0.08501 0.11384 10 4XX 0.00299 0.00905 0.01480 0.00422 -0.00550 11 4YY -0.00751 -0.01817 -0.01814 -0.02587 -0.04389 12 4ZZ 0.00679 0.00501 -0.00319 0.01112 -0.02033 13 4XY -0.00925 -0.00128 0.00353 -0.01872 0.01026 14 4XZ 0.00449 0.00177 0.00415 0.00962 -0.04079 15 4YZ -0.00781 -0.00413 0.00536 -0.01774 0.00193 16 2 C 1S 0.07987 0.00354 -0.04354 -0.00161 0.00073 17 2S -0.06353 -0.10454 0.00905 0.01990 -0.12976 18 2PX -0.11319 -0.14612 -0.05056 -0.17689 0.20989 19 2PY -0.13500 -0.05554 0.07061 -0.01151 0.03663 20 2PZ -0.14894 -0.09338 -0.19985 -0.14985 0.06286 21 3S -2.35838 0.19459 2.11259 0.12638 -0.07723 22 3PX 0.26582 0.23536 -1.71420 0.38294 -0.22267 23 3PY -1.85108 0.06209 0.96303 -0.01248 -0.16782 24 3PZ -0.62121 0.25273 -1.81161 0.20666 -0.14845 25 4XX 0.00055 0.00422 -0.02221 0.01353 -0.00687 26 4YY -0.00031 0.00273 0.00907 -0.01356 -0.00287 27 4ZZ -0.00792 -0.02331 0.01627 -0.00273 -0.00186 28 4XY -0.01654 0.00223 0.00779 -0.02482 0.02113 29 4XZ -0.01046 -0.00760 -0.01303 0.00915 -0.03208 30 4YZ -0.00638 -0.02095 0.01229 -0.02142 0.00031 31 3 C 1S -0.07988 0.00421 0.04350 -0.00154 0.00065 32 2S 0.06313 -0.10532 -0.00810 0.01971 -0.12886 33 2PX 0.11217 -0.14572 0.05209 -0.17649 0.21014 34 2PY -0.13501 0.05715 0.06900 0.01218 -0.03802 35 2PZ 0.14821 -0.09221 0.20122 -0.14939 0.06254 36 3S 2.35827 0.16867 -2.11141 0.12412 -0.07449 37 3PX -0.27035 0.25409 1.71159 0.38413 -0.22493 38 3PY -1.85126 -0.04920 0.95394 0.01251 0.16802 39 3PZ 0.61661 0.26945 1.80729 0.20663 -0.14912 40 4XX -0.00064 0.00449 0.02228 0.01370 -0.00693 41 4YY 0.00043 0.00254 -0.00917 -0.01383 -0.00264 42 4ZZ 0.00776 -0.02346 -0.01602 -0.00260 -0.00173 43 4XY -0.01668 -0.00219 0.00769 0.02474 -0.02110 44 4XZ 0.01039 -0.00749 0.01319 0.00925 -0.03219 45 4YZ -0.00636 0.02117 0.01199 0.02138 -0.00024 46 4 C 1S 0.09114 -0.00092 -0.03867 -0.00497 -0.00090 47 2S -0.02655 -0.05270 0.01784 0.01112 -0.36614 48 2PX -0.05341 -0.02884 0.17567 0.11571 -0.05899 49 2PY 0.15129 0.12578 0.20667 0.20764 -0.01930 50 2PZ -0.09961 0.14992 0.10959 0.07653 -0.11377 51 3S -3.50776 0.16990 1.55620 0.01484 0.42441 52 3PX -1.00700 -0.01376 1.88807 -0.11505 0.03026 53 3PY 2.27808 -0.09171 1.62951 -0.32932 0.07902 54 3PZ -1.20070 -0.15689 1.48725 -0.08427 0.11111 55 4XX -0.00299 0.00895 -0.01494 0.00430 -0.00550 56 4YY 0.00775 -0.01803 0.01816 -0.02608 -0.04390 57 4ZZ -0.00689 0.00505 0.00322 0.01119 -0.02030 58 4XY -0.00922 0.00129 0.00366 0.01860 -0.01029 59 4XZ -0.00448 0.00176 -0.00418 0.00967 -0.04080 60 4YZ -0.00770 0.00414 0.00544 0.01760 -0.00192 61 5 H 1S -0.04394 -0.01506 0.05192 -0.02496 -0.10547 62 2S 1.03094 -0.06757 -0.49029 0.05942 -0.07043 63 6 H 1S 0.04401 -0.01572 -0.05238 -0.02526 -0.10539 64 2S -1.03072 -0.06013 0.49069 0.06010 -0.07224 65 7 C 1S -0.01340 -0.00238 -0.00505 -0.00714 -0.02686 66 2S 0.02023 -0.20698 0.03818 0.01190 -0.05748 67 2PX 0.02291 -0.05682 0.09716 -0.11242 0.22463 68 2PY 0.00368 -0.28131 -0.03395 0.06040 -0.23476 69 2PZ 0.03315 0.22679 0.06378 0.11127 0.24149 70 3S 0.30419 0.02899 -0.03827 -0.03788 0.06818 71 3PX 0.02476 0.06733 0.07671 0.16652 -0.23362 72 3PY 0.12502 0.36661 -0.07745 -0.01579 0.27372 73 3PZ 0.12690 -0.35478 0.11391 -0.07455 -0.23497 74 4XX 0.00351 0.00580 0.00497 -0.01135 0.00870 75 4YY -0.00152 -0.06847 0.00465 0.01682 -0.03006 76 4ZZ 0.00197 0.02537 -0.00978 -0.01761 -0.02329 77 4XY 0.00333 -0.00753 -0.00198 -0.00698 0.02878 78 4XZ 0.00131 -0.02631 -0.00277 -0.00307 -0.02988 79 4YZ 0.00107 -0.00314 0.00151 -0.01453 -0.00580 80 8 H 1S -0.00629 -0.13213 -0.00882 -0.07153 -0.17276 81 2S 0.00160 0.02779 0.03664 0.12363 0.02196 82 9 C 1S 0.01344 -0.00231 0.00500 -0.00709 -0.02680 83 2S -0.02122 -0.20652 -0.03583 0.01202 -0.05731 84 2PX -0.02371 -0.05762 -0.09642 -0.11205 0.22543 85 2PY 0.00477 0.28122 -0.03590 -0.06036 0.23418 86 2PZ -0.03288 0.22651 -0.06590 0.11110 0.24239 87 3S -0.30442 0.02917 0.03778 -0.03911 0.06879 88 3PX -0.02315 0.06663 -0.07824 0.16524 -0.23450 89 3PY 0.12419 -0.36755 -0.07411 0.01566 -0.27466 90 3PZ -0.12726 -0.35766 -0.11152 -0.07592 -0.23576 91 4XX -0.00347 0.00574 -0.00515 -0.01138 0.00879 92 4YY 0.00122 -0.06824 -0.00397 0.01680 -0.02996 93 4ZZ -0.00184 0.02552 0.00960 -0.01759 -0.02326 94 4XY 0.00348 0.00757 -0.00206 0.00700 -0.02871 95 4XZ -0.00145 -0.02614 0.00298 -0.00303 -0.02996 96 4YZ 0.00110 0.00271 0.00145 0.01467 0.00577 97 10 H 1S 0.00617 -0.13143 0.00997 -0.07141 -0.17247 98 2S -0.00095 0.02584 -0.03739 0.12295 0.02267 99 11 H 1S -0.08402 0.04989 -0.02000 -0.03649 -0.02844 100 2S 0.73785 -0.01282 -0.27981 -0.05372 -0.05056 101 12 H 1S 0.08421 0.04971 0.01967 -0.03624 -0.02850 102 2S -0.73935 -0.00833 0.28075 -0.05365 -0.05112 103 13 C 1S 0.05736 -0.00526 -0.00875 0.00273 -0.00148 104 2S 0.02423 -0.03488 -0.00976 0.08022 -0.02644 105 2PX -0.01490 -0.08900 -0.00114 0.15032 0.16925 106 2PY -0.03684 -0.06371 -0.18758 -0.29896 0.06815 107 2PZ 0.08640 0.15128 0.14360 -0.02489 0.04022 108 3S -1.88055 -0.04636 0.10823 -0.18107 0.13653 109 3PX 0.53683 0.12078 -0.12167 -0.24209 -0.18418 110 3PY 0.37635 0.05876 -1.25094 0.33935 -0.06086 111 3PZ 1.67354 -0.13289 0.40289 0.01141 -0.07525 112 4XX -0.02043 -0.00315 -0.00255 -0.01105 0.01148 113 4YY -0.00275 0.00772 -0.00739 0.06280 -0.01367 114 4ZZ 0.02820 -0.02412 0.00788 -0.02951 0.00399 115 4XY -0.00155 -0.00981 0.00304 0.02357 0.01985 116 4XZ 0.01008 -0.02214 -0.01979 0.00996 0.03744 117 4YZ 0.00150 0.01705 -0.00752 0.00680 -0.00693 118 14 H 1S -0.05897 -0.05470 -0.06354 0.02511 0.12827 119 2S -0.18379 -0.05643 0.16540 0.12577 -0.01408 120 15 H 1S -0.05749 0.09004 0.06832 -0.10394 -0.13871 121 2S -0.27185 -0.02153 -0.03877 0.07313 0.04354 122 16 C 1S -0.05741 -0.00500 0.00876 0.00274 -0.00150 123 2S -0.02418 -0.03499 0.00984 0.08032 -0.02659 124 2PX 0.01404 -0.08871 0.00212 0.15052 0.16896 125 2PY -0.03609 0.06142 -0.18887 0.29910 -0.06804 126 2PZ -0.08614 0.15050 -0.14535 -0.02398 0.03985 127 3S 1.88144 -0.05132 -0.10467 -0.18266 0.13648 128 3PX -0.53806 0.12387 0.11702 -0.24211 -0.18475 129 3PY 0.38084 -0.07193 -1.24947 -0.33991 0.06190 130 3PZ -1.67339 -0.13330 -0.40589 0.01100 -0.07521 131 4XX 0.02032 -0.00326 0.00276 -0.01104 0.01151 132 4YY 0.00287 0.00788 0.00708 0.06285 -0.01370 133 4ZZ -0.02822 -0.02413 -0.00766 -0.02958 0.00391 134 4XY -0.00159 0.00993 0.00273 -0.02346 -0.02000 135 4XZ -0.01031 -0.02190 0.02002 0.00982 0.03727 136 4YZ 0.00152 -0.01697 -0.00733 -0.00655 0.00685 137 17 H 1S 0.05900 -0.05439 0.06479 0.02515 0.12810 138 2S 0.18437 -0.05903 -0.16553 0.12580 -0.01313 139 18 H 1S 0.05767 0.08918 -0.06921 -0.10383 -0.13827 140 2S 0.27170 -0.02152 0.03872 0.07275 0.04352 141 19 O 1S -0.00762 0.01173 -0.00338 -0.00122 0.00999 142 2S 0.03164 0.01757 -0.03825 -0.12032 -0.12677 143 2PX -0.06641 0.06828 0.02269 -0.03442 0.00826 144 2PY 0.03350 -0.09770 -0.04865 0.01867 0.14464 145 2PZ 0.00621 0.05489 -0.06560 -0.00267 0.10440 146 3S 0.11664 -0.38690 0.13821 0.46304 0.35485 147 3PX -0.04201 -0.08707 -0.06126 -0.03951 -0.04562 148 3PY -0.03375 0.30264 -0.00030 -0.16867 -0.05679 149 3PZ -0.01231 0.03416 -0.03964 0.06157 0.00950 150 4XX 0.00247 0.04545 -0.01105 -0.03858 -0.01339 151 4YY 0.01096 -0.05481 -0.01408 0.00265 -0.01468 152 4ZZ 0.00324 0.03127 -0.02093 -0.05613 -0.02405 153 4XY -0.00810 0.01855 -0.00995 -0.02473 0.00497 154 4XZ 0.01051 -0.02249 -0.01669 0.01002 0.04414 155 4YZ -0.01000 0.01930 0.00164 -0.00922 0.00592 156 20 O 1S 0.00764 0.01177 0.00330 -0.00121 0.01000 157 2S -0.03153 0.01791 0.03768 -0.12021 -0.12714 158 2PX 0.06623 0.06795 -0.02306 -0.03465 0.00829 159 2PY 0.03364 0.09677 -0.04994 -0.01882 -0.14510 160 2PZ -0.00607 0.05591 0.06490 -0.00278 0.10363 161 3S -0.11767 -0.38821 -0.13332 0.46245 0.35591 162 3PX 0.04163 -0.08656 0.06214 -0.03883 -0.04494 163 3PY -0.03465 -0.30259 0.00279 0.16850 0.05714 164 3PZ 0.01252 0.03358 0.03914 0.06260 0.01017 165 4XX -0.00242 0.04551 0.01059 -0.03853 -0.01346 166 4YY -0.01098 -0.05448 0.01455 0.00263 -0.01467 167 4ZZ -0.00321 0.03131 0.02052 -0.05605 -0.02419 168 4XY -0.00807 -0.01869 -0.00979 0.02481 -0.00498 169 4XZ -0.01067 -0.02239 0.01695 0.01013 0.04409 170 4YZ -0.01004 -0.01959 0.00179 0.00953 -0.00583 171 21 C 1S 0.00001 0.00836 -0.00005 -0.00515 -0.01671 172 2S -0.00024 -0.31456 0.00161 0.20098 0.12240 173 2PX 0.00024 0.32383 -0.00176 -0.41462 -0.26159 174 2PY 0.15734 -0.00094 0.00341 -0.00003 -0.00056 175 2PZ 0.00049 0.30913 -0.00174 -0.15771 -0.05538 176 3S 0.00075 0.77735 -0.00414 -0.51979 -0.17721 177 3PX -0.00019 -0.63014 0.00330 0.90768 0.39552 178 3PY -0.15353 0.00188 0.01355 -0.00014 0.00158 179 3PZ -0.00088 -0.70304 0.00386 0.30917 -0.06894 180 4XX -0.00002 -0.02615 0.00008 -0.02072 -0.02149 181 4YY -0.00003 0.03225 -0.00012 -0.01262 -0.00299 182 4ZZ 0.00007 0.00636 -0.00007 0.02170 0.00327 183 4XY 0.00661 0.00000 -0.00275 -0.00006 -0.00001 184 4XZ 0.00002 -0.00939 0.00005 0.02935 -0.00215 185 4YZ 0.00886 -0.00003 -0.01141 -0.00010 -0.00001 186 22 H 1S 0.00015 0.10240 -0.00055 -0.00966 -0.00110 187 2S 0.00005 0.04534 -0.00012 0.05701 0.15640 188 23 H 1S -0.00009 0.00230 -0.00016 -0.18022 -0.09676 189 2S -0.00025 -0.02047 0.00031 -0.10352 -0.07302 71 72 73 74 75 V V V V V Eigenvalues -- 0.52267 0.54236 0.54443 0.55283 0.56183 1 1 C 1S -0.00373 -0.00699 0.00586 0.00713 -0.03953 2 2S -0.15124 -0.01112 0.15591 -0.06810 -0.06061 3 2PX 0.09058 -0.03747 -0.18093 0.08554 0.07345 4 2PY -0.19905 -0.02518 0.07223 -0.06589 0.25331 5 2PZ 0.03684 0.02726 0.11001 -0.29729 -0.10469 6 3S 0.38467 0.33111 -0.22760 0.09863 0.78791 7 3PX 0.01102 0.15355 0.12357 0.06953 0.42587 8 3PY 0.23804 0.24171 -0.15819 0.13807 -0.32123 9 3PZ -0.03919 0.10616 -0.12592 0.30066 0.51194 10 4XX 0.02421 -0.00656 -0.00111 -0.00925 0.02264 11 4YY -0.04822 0.01026 0.03565 -0.02227 -0.06158 12 4ZZ 0.00354 -0.00296 0.00890 0.03363 -0.00171 13 4XY 0.01050 -0.00399 0.01026 0.03072 0.00293 14 4XZ -0.00444 0.00205 0.02133 0.04175 -0.03500 15 4YZ -0.00404 -0.00477 0.02113 0.01764 0.00873 16 2 C 1S 0.01108 0.00805 0.00079 -0.00422 0.01547 17 2S 0.05250 -0.05972 -0.04755 -0.03067 -0.04709 18 2PX 0.13065 -0.08950 -0.09522 -0.02725 0.36780 19 2PY 0.08087 -0.08493 -0.13693 -0.04743 0.07508 20 2PZ -0.14766 -0.06383 0.00718 -0.04389 0.02998 21 3S -0.44010 -0.05507 0.22936 -0.14681 -1.05600 22 3PX -0.17239 0.16723 0.05537 0.11667 -0.25548 23 3PY -0.41276 -0.01764 0.31960 -0.15854 -0.73669 24 3PZ 0.45866 -0.06915 0.00015 0.00583 0.30901 25 4XX 0.01520 -0.00041 -0.01093 -0.01733 -0.00218 26 4YY 0.01848 -0.00180 0.03456 0.04321 -0.00872 27 4ZZ -0.01924 -0.00189 -0.02409 -0.04414 -0.00487 28 4XY -0.00766 0.00451 0.01513 -0.00942 0.00523 29 4XZ -0.00538 -0.00119 0.00484 -0.02862 -0.03326 30 4YZ -0.03806 0.01030 0.01447 -0.00435 -0.02597 31 3 C 1S 0.01102 -0.00802 0.00099 -0.00439 -0.01582 32 2S 0.05336 0.05989 -0.04909 -0.02971 0.04651 33 2PX 0.13120 0.08773 -0.09642 -0.03167 -0.36626 34 2PY -0.08100 -0.08399 0.13838 0.04816 0.07412 35 2PZ -0.14776 0.06437 0.00544 -0.04344 -0.02986 36 3S -0.44080 0.05667 0.22794 -0.13361 1.05847 37 3PX -0.17502 -0.16723 0.05712 0.11929 0.24982 38 3PY 0.41171 -0.02098 -0.31712 0.14973 -0.73714 39 3PZ 0.45967 0.06971 -0.00296 0.00041 -0.31246 40 4XX 0.01521 0.00038 -0.01099 -0.01731 0.00263 41 4YY 0.01841 0.00201 0.03464 0.04335 0.00793 42 4ZZ -0.01912 0.00179 -0.02429 -0.04403 0.00492 43 4XY 0.00770 0.00439 -0.01519 0.00970 0.00459 44 4XZ -0.00518 0.00145 0.00472 -0.02809 0.03285 45 4YZ 0.03824 0.01001 -0.01440 0.00440 -0.02570 46 4 C 1S -0.00368 0.00705 0.00574 0.00760 0.03959 47 2S -0.15122 0.01374 0.15573 -0.06715 0.06036 48 2PX 0.09117 0.03472 -0.18130 0.08485 -0.07517 49 2PY 0.19824 -0.02639 -0.07157 0.06936 0.25032 50 2PZ 0.03713 -0.02465 0.10997 -0.29599 0.10770 51 3S 0.38183 -0.33420 -0.21984 0.08833 -0.78832 52 3PX 0.00869 -0.15127 0.12613 0.06335 -0.42642 53 3PY -0.23762 0.24473 0.15130 -0.14401 -0.31486 54 3PZ -0.04150 -0.10824 -0.12285 0.29383 -0.51555 55 4XX 0.02423 0.00653 -0.00119 -0.00964 -0.02237 56 4YY -0.04829 -0.00964 0.03599 -0.02134 0.06190 57 4ZZ 0.00356 0.00302 0.00871 0.03357 0.00114 58 4XY -0.01072 -0.00401 -0.01012 -0.03086 0.00353 59 4XZ -0.00452 -0.00190 0.02135 0.04206 0.03462 60 4YZ 0.00388 -0.00499 -0.02102 -0.01781 0.00923 61 5 H 1S -0.03631 0.00631 0.12854 0.23549 -0.16826 62 2S -0.04915 0.12674 -0.07906 -0.06064 0.13196 63 6 H 1S -0.03649 -0.00553 0.12886 0.23747 0.16528 64 2S -0.04996 -0.12734 -0.07620 -0.06211 -0.13132 65 7 C 1S -0.00232 -0.04539 -0.01480 0.00996 -0.01371 66 2S 0.00073 0.08305 -0.11270 -0.16030 -0.00896 67 2PX 0.34241 -0.10829 -0.09925 -0.22869 0.42602 68 2PY -0.00789 0.20060 -0.22924 0.06881 -0.08649 69 2PZ -0.17954 0.03264 0.00577 -0.05487 0.02650 70 3S -0.03727 0.71883 -0.17027 0.20163 0.36013 71 3PX -0.50778 0.58461 0.32949 0.34036 -0.92316 72 3PY 0.06522 0.45259 0.52257 -0.05343 0.13227 73 3PZ 0.20691 0.16292 0.07834 0.13653 0.12799 74 4XX -0.02194 0.01107 -0.00983 -0.00250 -0.01398 75 4YY -0.00038 -0.02744 -0.03325 -0.01398 0.00956 76 4ZZ 0.01074 0.01097 0.01432 0.01066 -0.02359 77 4XY 0.02460 -0.01235 -0.03397 -0.03324 -0.00582 78 4XZ -0.00253 -0.01416 -0.02245 -0.00167 -0.02441 79 4YZ 0.02619 -0.01565 0.00054 0.00186 0.00139 80 8 H 1S 0.12216 -0.12255 -0.05947 0.05606 -0.00742 81 2S 0.02896 0.32256 0.32641 0.08100 -0.00124 82 9 C 1S -0.00226 0.04521 -0.01536 0.01029 0.01358 83 2S -0.00043 -0.08431 -0.11128 -0.15955 0.00901 84 2PX 0.34226 0.10785 -0.10086 -0.23309 -0.42390 85 2PY 0.00783 0.20306 0.22708 -0.06780 -0.08561 86 2PZ -0.17934 -0.03274 0.00618 -0.05546 -0.02750 87 3S -0.03494 -0.72034 -0.16126 0.19337 -0.36011 88 3PX -0.51041 -0.58176 0.33710 0.34853 0.92167 89 3PY -0.06403 0.44796 -0.52882 0.05517 0.13228 90 3PZ 0.20771 -0.15907 0.08036 0.13463 -0.12787 91 4XX -0.02192 -0.01122 -0.00969 -0.00239 0.01412 92 4YY -0.00036 0.02721 -0.03353 -0.01380 -0.00964 93 4ZZ 0.01063 -0.01088 0.01448 0.01087 0.02336 94 4XY -0.02457 -0.01203 0.03423 0.03313 -0.00621 95 4XZ -0.00275 0.01386 -0.02237 -0.00124 0.02431 96 4YZ -0.02619 -0.01547 -0.00061 -0.00204 0.00145 97 10 H 1S 0.12260 0.12152 -0.06034 0.05699 0.00625 98 2S 0.02866 -0.31785 0.32938 0.07916 -0.00022 99 11 H 1S 0.03034 -0.03154 0.14853 0.18600 0.09761 100 2S -0.13313 0.05547 0.02500 -0.24798 0.22839 101 12 H 1S 0.03033 0.03269 0.14790 0.18467 -0.10243 102 2S -0.13289 -0.05478 0.02673 -0.25056 -0.22522 103 13 C 1S 0.00221 0.00613 0.00128 0.00055 -0.00217 104 2S -0.12888 -0.02541 -0.02671 -0.13332 0.09982 105 2PX -0.02270 0.08536 -0.16671 0.22782 -0.03976 106 2PY -0.05055 0.06524 0.09324 0.15905 0.04897 107 2PZ 0.29422 0.09635 -0.01586 0.27841 -0.17813 108 3S 0.15363 0.11639 -0.15343 0.09208 -0.51581 109 3PX 0.05122 0.12415 0.18345 -0.29235 0.26971 110 3PY -0.01568 -0.09026 -0.11595 -0.22352 0.29366 111 3PZ -0.35116 0.06306 0.03539 -0.34076 0.41458 112 4XX 0.00311 -0.01234 -0.00146 0.04280 -0.00408 113 4YY -0.01093 0.00856 -0.02292 -0.05146 0.00363 114 4ZZ -0.01405 0.01250 0.00774 -0.01871 -0.00217 115 4XY -0.01374 -0.00196 -0.00784 0.02429 -0.00119 116 4XZ -0.03092 0.00273 -0.02120 0.01462 -0.00823 117 4YZ -0.00137 -0.00259 0.03167 0.01262 0.00474 118 14 H 1S -0.03408 -0.03323 -0.00624 0.21332 -0.08014 119 2S -0.03281 -0.20082 0.05091 -0.07077 -0.20059 120 15 H 1S 0.08751 0.00118 0.14813 0.00310 0.06002 121 2S -0.06879 0.01357 -0.03735 0.01919 0.04731 122 16 C 1S 0.00212 -0.00610 0.00147 0.00053 0.00230 123 2S -0.12834 0.02521 -0.02740 -0.13456 -0.09933 124 2PX -0.02188 -0.08865 -0.16607 0.22840 0.03726 125 2PY 0.04985 0.06442 -0.09398 -0.15904 0.05361 126 2PZ 0.29355 -0.09677 -0.01436 0.28009 0.17794 127 3S 0.15322 -0.11875 -0.15327 0.09742 0.51887 128 3PX 0.05037 -0.12047 0.18668 -0.29595 -0.26576 129 3PY 0.01721 -0.08791 0.11735 0.22866 0.28741 130 3PZ -0.35060 -0.06211 0.03886 -0.34495 -0.41279 131 4XX 0.00313 0.01220 -0.00176 0.04282 0.00340 132 4YY -0.01096 -0.00883 -0.02264 -0.05144 -0.00266 133 4ZZ -0.01401 -0.01229 0.00788 -0.01881 0.00238 134 4XY 0.01380 -0.00175 0.00790 -0.02453 -0.00074 135 4XZ -0.03091 -0.00320 -0.02107 0.01442 0.00798 136 4YZ 0.00143 -0.00281 -0.03166 -0.01270 0.00497 137 17 H 1S -0.03424 0.03228 -0.00685 0.21407 0.07698 138 2S -0.03322 0.20153 0.04812 -0.06783 0.20148 139 18 H 1S 0.08760 0.00107 0.14787 0.00280 -0.06019 140 2S -0.06813 -0.01394 -0.03731 0.01834 -0.04776 141 19 O 1S -0.00396 -0.00598 0.00241 -0.00159 -0.00232 142 2S -0.07655 0.11306 -0.14466 0.08136 0.04423 143 2PX 0.10724 0.01036 -0.01031 -0.08020 -0.07886 144 2PY 0.08957 -0.20148 0.12568 -0.05992 -0.12291 145 2PZ -0.09546 0.03715 -0.09504 0.00170 -0.03298 146 3S 0.34684 -0.38027 0.52479 -0.31159 -0.39174 147 3PX 0.01695 -0.23542 0.02712 0.05579 -0.07539 148 3PY -0.11043 0.05825 -0.14266 0.06715 0.07893 149 3PZ -0.13770 -0.25040 0.01009 0.05738 0.03461 150 4XX -0.02389 0.02166 -0.04114 0.00823 -0.00424 151 4YY -0.00682 0.00432 -0.00166 0.02097 0.00597 152 4ZZ -0.02260 0.02575 -0.04468 0.01563 -0.00875 153 4XY 0.01353 0.05677 -0.01587 -0.00859 0.00479 154 4XZ 0.01843 -0.01718 0.01107 -0.03171 -0.04756 155 4YZ 0.00294 0.04980 -0.02403 -0.00725 -0.00633 156 20 O 1S -0.00393 0.00597 0.00233 -0.00154 0.00239 157 2S -0.07663 -0.11489 -0.14348 0.08032 -0.04535 158 2PX 0.10734 -0.01018 -0.01010 -0.07943 0.07929 159 2PY -0.08913 -0.20261 -0.12287 0.05812 -0.12316 160 2PZ -0.09538 -0.03942 -0.09485 0.00201 0.03226 161 3S 0.34620 0.38703 0.52111 -0.30621 0.39388 162 3PX 0.01678 0.23586 0.02396 0.05740 0.07574 163 3PY 0.11064 0.05919 0.14204 -0.06642 0.07941 164 3PZ -0.13725 0.25046 0.00750 0.05773 -0.03426 165 4XX -0.02392 -0.02213 -0.04087 0.00810 0.00393 166 4YY -0.00684 -0.00480 -0.00186 0.02081 -0.00618 167 4ZZ -0.02257 -0.02603 -0.04429 0.01559 0.00860 168 4XY -0.01366 0.05687 0.01511 0.00896 0.00461 169 4XZ 0.01840 0.01754 0.01099 -0.03120 0.04769 170 4YZ -0.00296 0.05015 0.02356 0.00741 -0.00654 171 21 C 1S -0.00432 -0.00010 -0.02087 0.00999 -0.00003 172 2S -0.00601 0.00097 0.19045 -0.05751 -0.00002 173 2PX 0.07714 -0.00168 -0.27717 0.04114 -0.00054 174 2PY 0.00110 -0.85983 0.00624 -0.00263 -0.21155 175 2PZ -0.30468 -0.00427 -0.41899 0.01495 -0.00053 176 3S -0.03809 -0.00148 -0.25245 0.02300 0.00024 177 3PX -0.24236 0.00477 0.77558 0.08532 0.00094 178 3PY -0.00186 1.53150 -0.01209 0.00500 0.44567 179 3PZ 0.60701 0.01123 1.23886 -0.03918 0.00139 180 4XX 0.02951 0.00019 0.02567 -0.00335 0.00002 181 4YY -0.02038 -0.00003 -0.03444 -0.00818 0.00007 182 4ZZ -0.03647 -0.00040 -0.03378 0.01795 -0.00016 183 4XY 0.00003 -0.04092 0.00018 -0.00022 -0.02136 184 4XZ -0.01451 0.00008 0.02984 0.02050 -0.00007 185 4YZ 0.00006 -0.03906 0.00024 -0.00022 -0.01820 186 22 H 1S -0.11609 -0.00223 -0.32321 0.04186 -0.00045 187 2S -0.17724 -0.00315 -0.43419 0.05892 -0.00036 188 23 H 1S 0.12772 -0.00047 -0.11612 -0.05463 0.00004 189 2S 0.13093 -0.00021 -0.08777 -0.05251 -0.00031 76 77 78 79 80 V V V V V Eigenvalues -- 0.57467 0.60550 0.61899 0.63677 0.64622 1 1 C 1S 0.02130 -0.01776 -0.01765 -0.01105 0.03920 2 2S -0.03482 0.15012 -0.14715 -0.11123 -0.04534 3 2PX -0.18566 -0.04659 0.42842 -0.27022 0.14005 4 2PY 0.29096 -0.06947 -0.02763 -0.09938 -0.18068 5 2PZ -0.12617 0.25502 -0.19653 0.24795 -0.08490 6 3S -0.08376 -0.23453 0.43120 0.60450 -0.17031 7 3PX 0.16755 0.11973 -0.41800 0.56205 -0.44749 8 3PY -0.32599 -0.28778 -0.08344 0.17622 0.07238 9 3PZ -0.00317 -0.07649 0.19065 -0.01078 -0.16145 10 4XX -0.00122 -0.00492 -0.00288 -0.03403 0.02035 11 4YY 0.03106 0.00917 -0.01515 -0.02822 0.04176 12 4ZZ -0.00809 0.00475 -0.03592 0.04560 -0.02894 13 4XY -0.01552 0.00223 0.00177 -0.04494 -0.01260 14 4XZ 0.01332 -0.01763 -0.04574 -0.00041 0.02516 15 4YZ -0.02102 0.00105 -0.04345 -0.01267 -0.00431 16 2 C 1S -0.04654 0.02601 0.01425 0.01270 0.00095 17 2S 0.03242 0.00738 -0.11811 0.11237 -0.02905 18 2PX 0.12840 -0.04873 -0.03105 -0.15901 -0.00002 19 2PY 0.12533 -0.10358 0.01890 0.20407 0.01481 20 2PZ -0.07596 0.18365 0.06957 0.17097 -0.47668 21 3S -0.14579 0.31870 0.20992 -0.68922 0.47457 22 3PX -0.44497 0.44699 0.24123 0.33834 -0.07812 23 3PY 0.00625 0.31019 -0.18047 -1.03513 0.25621 24 3PZ -0.00069 0.14137 0.02304 -0.00241 0.67650 25 4XX 0.02061 -0.02135 0.01110 0.04979 -0.01359 26 4YY -0.03109 0.03357 -0.04538 -0.02818 0.01768 27 4ZZ -0.03584 0.02654 0.03493 -0.00270 -0.00483 28 4XY 0.04091 -0.02575 0.01086 -0.02053 0.02200 29 4XZ -0.05640 0.04817 0.02335 -0.01879 0.01285 30 4YZ -0.01860 0.03560 -0.00852 0.02280 -0.00164 31 3 C 1S -0.04614 -0.02642 0.01389 0.01238 -0.00113 32 2S 0.03239 -0.00562 -0.11810 0.11330 0.02753 33 2PX 0.13180 0.05137 -0.03041 -0.15862 0.00181 34 2PY -0.12496 -0.10180 -0.02044 -0.20576 0.01463 35 2PZ -0.07657 -0.18642 0.06430 0.17219 0.47529 36 3S -0.15880 -0.31930 0.20887 -0.69524 -0.46669 37 3PX -0.44466 -0.45468 0.23434 0.33471 0.07610 38 3PY 0.00140 0.30162 0.18169 1.03865 0.24893 39 3PZ 0.00572 -0.14146 0.02339 -0.00694 -0.67561 40 4XX 0.02038 0.02088 0.01130 0.05010 0.01334 41 4YY -0.03082 -0.03285 -0.04569 -0.02850 -0.01777 42 4ZZ -0.03570 -0.02687 0.03455 -0.00289 0.00490 43 4XY -0.04081 -0.02580 -0.01151 0.02028 0.02153 44 4XZ -0.05643 -0.04844 0.02281 -0.01936 -0.01270 45 4YZ 0.01890 0.03590 0.00866 -0.02270 -0.00142 46 4 C 1S 0.02077 0.01808 -0.01716 -0.01112 -0.03913 47 2S -0.03437 -0.14763 -0.14917 -0.11292 0.04573 48 2PX -0.18469 0.04297 0.42960 -0.27160 -0.13658 49 2PY -0.29179 -0.07083 0.02716 0.09743 -0.18227 50 2PZ -0.12723 -0.25565 -0.20046 0.24667 0.08129 51 3S -0.07419 0.22438 0.43114 0.60789 0.16700 52 3PX 0.17463 -0.11866 -0.42244 0.56450 0.44099 53 3PY 0.32954 -0.28653 0.07938 -0.18139 0.07442 54 3PZ 0.00458 0.07390 0.19039 -0.01087 0.16184 55 4XX -0.00099 0.00508 -0.00274 -0.03397 -0.02017 56 4YY 0.03045 -0.00875 -0.01519 -0.02884 -0.04134 57 4ZZ -0.00804 -0.00461 -0.03592 0.04577 0.02836 58 4XY 0.01557 0.00183 -0.00159 0.04487 -0.01293 59 4XZ 0.01301 0.01822 -0.04521 -0.00017 -0.02531 60 4YZ 0.02100 0.00043 0.04364 0.01242 -0.00425 61 5 H 1S -0.00244 -0.05142 -0.27819 -0.11953 0.11419 62 2S 0.00265 0.06960 0.03301 0.19726 -0.16137 63 6 H 1S -0.00401 0.05592 -0.27669 -0.11973 -0.11463 64 2S 0.00554 -0.07130 0.03094 0.19761 0.15935 65 7 C 1S -0.00243 0.01405 -0.01283 -0.00371 0.00892 66 2S -0.29000 0.27629 -0.23539 -0.07740 -0.12544 67 2PX -0.11355 0.24783 -0.17886 0.02157 0.06790 68 2PY 0.04494 -0.27981 -0.04620 0.14146 -0.18682 69 2PZ -0.11485 0.21656 -0.04696 -0.09177 0.10015 70 3S 0.55088 -0.71700 0.26084 0.48456 0.74024 71 3PX 0.21554 -0.65964 0.21487 0.03345 -0.31317 72 3PY -0.12827 0.40218 0.12958 -0.44845 0.84905 73 3PZ 0.20963 -0.55766 0.02479 0.04483 0.10801 74 4XX 0.01671 -0.02709 -0.02984 0.02337 -0.04166 75 4YY -0.03330 0.05330 -0.03397 0.01548 0.03331 76 4ZZ -0.00419 -0.00771 0.00762 -0.03271 -0.00355 77 4XY -0.00819 0.00279 -0.02010 -0.00427 -0.00332 78 4XZ -0.01674 0.00072 -0.01733 0.00247 0.00237 79 4YZ -0.03506 0.00687 -0.03074 -0.05253 0.00899 80 8 H 1S -0.08913 0.09681 -0.13790 -0.22809 0.17993 81 2S 0.03271 -0.04686 0.10585 -0.17983 0.27360 82 9 C 1S -0.00236 -0.01389 -0.01299 -0.00413 -0.00900 83 2S -0.28963 -0.27383 -0.23928 -0.07827 0.12371 84 2PX -0.10954 -0.24778 -0.18170 0.01846 -0.06988 85 2PY -0.04082 -0.27830 0.04505 -0.14612 -0.18433 86 2PZ -0.11347 -0.21617 -0.04919 -0.09359 -0.10010 87 3S 0.55421 0.71306 0.27697 0.48770 -0.74276 88 3PX 0.20705 0.65923 0.22357 0.04428 0.31671 89 3PY 0.12179 0.39812 -0.13358 0.45680 0.84323 90 3PZ 0.21009 0.55944 0.03336 0.04874 -0.10497 91 4XX 0.01651 0.02756 -0.02973 0.02402 0.04130 92 4YY -0.03285 -0.05314 -0.03441 0.01425 -0.03385 93 4ZZ -0.00421 0.00789 0.00782 -0.03224 0.00390 94 4XY 0.00822 0.00243 0.02022 0.00421 -0.00330 95 4XZ -0.01705 -0.00070 -0.01722 0.00244 -0.00243 96 4YZ 0.03489 0.00596 0.03057 0.05290 0.00856 97 10 H 1S -0.08818 -0.09313 -0.13784 -0.23112 -0.17924 98 2S 0.03372 0.04662 0.10888 -0.18014 -0.27047 99 11 H 1S -0.25997 -0.16193 -0.13027 -0.08074 -0.00945 100 2S 0.09580 -0.02952 0.00592 -0.40127 -0.06413 101 12 H 1S -0.26035 0.16359 -0.12844 -0.07918 0.00894 102 2S 0.09854 0.03240 0.00533 -0.40109 0.06836 103 13 C 1S 0.01553 -0.00141 -0.00888 -0.00132 0.03159 104 2S -0.10450 -0.10792 -0.00450 -0.02880 -0.29262 105 2PX -0.04365 0.08085 -0.12297 0.16194 0.07444 106 2PY -0.31694 -0.01400 0.18092 0.23351 0.42657 107 2PZ 0.29866 0.36462 -0.02686 0.13961 0.04075 108 3S 0.32198 0.41482 -0.11800 -0.06694 1.22660 109 3PX 0.14457 -0.16586 0.14243 -0.36729 -0.20839 110 3PY 0.46702 0.09959 -0.31144 -0.59996 -0.97199 111 3PZ -0.31331 -0.99086 0.09751 -0.48862 -0.28471 112 4XX -0.01730 0.02018 0.00518 0.04320 -0.03444 113 4YY 0.03127 -0.00654 -0.02418 -0.05726 0.04457 114 4ZZ -0.00017 -0.01732 0.00421 0.00649 0.00146 115 4XY -0.01905 -0.00245 -0.01479 -0.00282 -0.00481 116 4XZ -0.00451 -0.00990 -0.02325 -0.00617 0.02414 117 4YZ -0.00804 0.00273 -0.02779 -0.05132 -0.02116 118 14 H 1S -0.05563 0.06014 -0.12164 0.10675 0.06659 119 2S -0.02681 -0.00443 -0.00005 0.20583 0.18973 120 15 H 1S 0.00545 0.01113 -0.00404 0.05512 0.05702 121 2S 0.00836 0.07769 -0.00880 0.14685 0.21576 122 16 C 1S 0.01563 0.00161 -0.00874 -0.00162 -0.03159 123 2S -0.10483 0.10790 -0.00443 -0.02523 0.29238 124 2PX -0.04266 -0.08036 -0.12356 0.16131 -0.07659 125 2PY 0.31474 -0.00734 -0.18257 -0.23046 0.42823 126 2PZ 0.29924 -0.36389 -0.03186 0.13565 -0.03972 127 3S 0.32051 -0.41141 -0.11733 -0.08034 -1.22623 128 3PX 0.14566 0.16746 0.14480 -0.36593 0.21296 129 3PY -0.46966 0.08607 0.31772 0.59567 -0.97710 130 3PZ -0.31310 0.99109 0.11071 -0.47574 0.28525 131 4XX -0.01740 -0.02051 0.00469 0.04338 0.03397 132 4YY 0.03126 0.00744 -0.02404 -0.05782 -0.04413 133 4ZZ -0.00010 0.01708 0.00462 0.00683 -0.00148 134 4XY 0.01918 -0.00261 0.01480 0.00262 -0.00475 135 4XZ -0.00443 0.01042 -0.02287 -0.00635 -0.02439 136 4YZ 0.00809 0.00208 0.02787 0.05102 -0.02153 137 17 H 1S -0.05645 -0.05920 -0.12232 0.10554 -0.06840 138 2S -0.02938 0.00321 0.00009 0.20462 -0.19199 139 18 H 1S 0.00591 -0.01174 -0.00406 0.05484 -0.05706 140 2S 0.00888 -0.07810 -0.00840 0.14385 -0.21650 141 19 O 1S 0.00409 0.00689 0.00150 0.00701 0.00341 142 2S -0.01001 -0.01728 -0.07151 -0.07707 -0.04188 143 2PX -0.05534 -0.08082 0.01963 0.02174 -0.02463 144 2PY -0.08030 -0.12598 -0.08302 -0.14797 -0.03730 145 2PZ -0.03643 -0.04646 -0.08817 -0.02411 0.04074 146 3S -0.18787 -0.50491 0.05757 -0.08368 -0.04191 147 3PX 0.09454 0.18614 0.00358 0.07005 0.04853 148 3PY 0.05372 0.09648 0.05672 0.04571 -0.03651 149 3PZ 0.09094 0.12742 0.02045 0.05662 0.04682 150 4XX -0.02191 -0.04643 -0.02091 -0.03178 -0.03345 151 4YY 0.00076 0.00614 -0.02441 -0.02898 -0.00033 152 4ZZ 0.00319 -0.00752 -0.02408 -0.01849 -0.00358 153 4XY -0.01174 -0.01902 -0.01054 -0.01832 -0.00133 154 4XZ -0.03287 -0.06060 -0.02471 -0.00991 -0.01239 155 4YZ -0.00501 -0.01489 -0.01285 -0.00418 -0.00316 156 20 O 1S 0.00409 -0.00691 0.00140 0.00688 -0.00343 157 2S -0.00965 0.01873 -0.07138 -0.07617 0.04173 158 2PX -0.05645 0.07963 0.02051 0.02273 0.02428 159 2PY 0.08199 -0.12795 0.08211 0.14706 -0.03812 160 2PZ -0.03660 0.04739 -0.08720 -0.02385 -0.04120 161 3S -0.19298 0.50272 0.06376 -0.07963 0.04271 162 3PX 0.09437 -0.18587 0.00091 0.06742 -0.04881 163 3PY -0.05492 0.09703 -0.05503 -0.04541 -0.03664 164 3PZ 0.09119 -0.12717 0.01858 0.05435 -0.04691 165 4XX -0.02210 0.04676 -0.02045 -0.03102 0.03344 166 4YY 0.00087 -0.00552 -0.02453 -0.02905 0.00038 167 4ZZ 0.00308 0.00797 -0.02397 -0.01830 0.00352 168 4XY 0.01183 -0.01955 0.01027 0.01821 -0.00154 169 4XZ -0.03350 0.06071 -0.02401 -0.00927 0.01225 170 4YZ 0.00507 -0.01518 0.01263 0.00394 -0.00315 171 21 C 1S 0.00468 0.00002 -0.00418 -0.00219 -0.00003 172 2S -0.06299 0.00036 -0.06884 -0.07584 -0.00026 173 2PX -0.04745 -0.00029 0.01911 0.02631 -0.00009 174 2PY 0.00110 -0.01219 0.00056 0.00046 -0.00273 175 2PZ 0.01053 0.00129 -0.12372 -0.03512 -0.00019 176 3S 0.08099 -0.00094 0.22546 0.14319 0.00096 177 3PX 0.32456 -0.00022 0.14539 -0.01436 0.00113 178 3PY -0.00268 -0.02480 -0.00194 -0.00180 -0.07901 179 3PZ 0.07551 -0.00472 0.54218 0.14806 0.00132 180 4XX 0.00806 -0.00008 0.01860 -0.00697 0.00009 181 4YY -0.00965 -0.00006 0.00151 0.02446 -0.00017 182 4ZZ 0.00182 0.00022 -0.02911 -0.02349 -0.00002 183 4XY 0.00006 -0.02349 -0.00018 -0.00015 -0.01406 184 4XZ 0.02425 -0.00023 0.03069 0.01746 0.00006 185 4YZ 0.00007 -0.01305 -0.00003 0.00010 0.00501 186 22 H 1S -0.05580 0.00155 -0.21426 -0.11985 -0.00055 187 2S -0.02001 0.00216 -0.26693 -0.05904 -0.00087 188 23 H 1S -0.07805 0.00042 -0.07355 -0.06634 -0.00024 189 2S -0.16629 -0.00074 -0.02024 0.04139 -0.00067 81 82 83 84 85 V V V V V Eigenvalues -- 0.67781 0.68826 0.70862 0.72265 0.74506 1 1 C 1S 0.04734 0.03153 0.02879 0.01460 0.02477 2 2S -0.13044 0.06951 0.15348 0.09941 -0.14665 3 2PX -0.40793 0.30389 0.06828 -0.09381 0.28309 4 2PY -0.22603 -0.12064 0.23301 0.10816 -0.08127 5 2PZ 0.25020 -0.10143 -0.20120 0.02188 -0.25059 6 3S 0.60585 -0.39431 0.38211 0.45553 0.30295 7 3PX 0.75308 -0.70131 -0.01665 0.38690 -0.83300 8 3PY 0.36765 -0.23573 -0.36901 -0.26802 0.05458 9 3PZ -0.37801 -0.02825 0.48187 -0.01766 0.47786 10 4XX -0.01682 0.01273 0.02237 0.01198 -0.00164 11 4YY 0.04800 0.01640 0.03871 0.02673 0.01477 12 4ZZ 0.01947 0.00301 0.00612 0.00010 -0.01597 13 4XY 0.00150 0.00875 -0.03004 -0.03891 -0.01228 14 4XZ 0.05006 0.03028 0.06034 0.03079 0.00978 15 4YZ -0.00659 0.00989 -0.03259 -0.01908 -0.00716 16 2 C 1S -0.01483 0.00375 -0.02265 0.00053 0.00018 17 2S 0.23420 0.07713 0.27938 -0.10625 0.09601 18 2PX -0.16753 -0.00338 -0.35122 0.08806 -0.33322 19 2PY 0.17310 0.17026 0.27891 0.09212 -0.05628 20 2PZ -0.05569 -0.02963 0.08552 -0.63548 0.09362 21 3S -0.99545 0.06932 -0.64000 0.41388 -0.02576 22 3PX -0.00994 0.15626 0.92048 0.16646 0.61480 23 3PY -0.64719 -0.28654 -0.59543 -0.21669 0.14578 24 3PZ 0.15716 0.00595 -0.17959 1.56047 -0.17289 25 4XX 0.03998 -0.00721 -0.00261 -0.00474 -0.00574 26 4YY -0.01358 0.02149 -0.01193 -0.04220 -0.01849 27 4ZZ -0.03019 -0.01240 0.00408 0.02999 0.03232 28 4XY -0.00460 -0.00980 -0.00079 0.01689 -0.01514 29 4XZ -0.02749 0.02291 -0.02023 -0.00635 0.00060 30 4YZ 0.00321 -0.03622 0.00773 0.01615 0.00999 31 3 C 1S 0.01490 -0.00378 -0.02268 0.00060 -0.00004 32 2S -0.23493 -0.07654 0.27887 -0.10567 -0.09871 33 2PX 0.16641 0.00514 -0.35194 0.08680 0.33124 34 2PY 0.17313 0.16954 -0.27929 -0.09042 -0.05423 35 2PZ 0.05744 0.02844 0.08414 -0.63570 -0.09544 36 3S 0.99684 -0.07054 -0.63851 0.41472 0.03117 37 3PX 0.01144 -0.15848 0.92208 0.16749 -0.61279 38 3PY -0.64636 -0.28554 0.59626 0.21159 0.14301 39 3PZ -0.16129 -0.00223 -0.17805 1.56202 0.17733 40 4XX -0.03994 0.00713 -0.00251 -0.00474 0.00582 41 4YY 0.01360 -0.02136 -0.01191 -0.04200 0.01847 42 4ZZ 0.03019 0.01238 0.00399 0.03008 -0.03236 43 4XY -0.00458 -0.00978 0.00064 -0.01699 -0.01542 44 4XZ 0.02741 -0.02306 -0.02031 -0.00638 -0.00085 45 4YZ 0.00315 -0.03628 -0.00775 -0.01630 0.01005 46 4 C 1S -0.04736 -0.03153 0.02876 0.01460 -0.02471 47 2S 0.12995 -0.06939 0.15336 0.09943 0.14539 48 2PX 0.40772 -0.30385 0.06634 -0.09214 -0.28362 49 2PY -0.22630 -0.12049 -0.23347 -0.10840 -0.08135 50 2PZ -0.25089 0.10090 -0.20149 0.02010 0.25031 51 3S -0.60445 0.39594 0.38363 0.45502 -0.30155 52 3PX -0.75306 0.70145 -0.01348 0.38374 0.83326 53 3PY 0.36884 -0.23668 0.36735 0.26776 0.05469 54 3PZ 0.37984 0.02757 0.48204 -0.01546 -0.47818 55 4XX 0.01682 -0.01271 0.02265 0.01221 0.00154 56 4YY -0.04802 -0.01646 0.03835 0.02642 -0.01471 57 4ZZ -0.01952 -0.00295 0.00622 0.00013 0.01592 58 4XY 0.00132 0.00886 0.02994 0.03889 -0.01257 59 4XZ -0.05016 -0.03013 0.06055 0.03093 -0.00988 60 4YZ -0.00644 0.00998 0.03255 0.01909 -0.00717 61 5 H 1S 0.17478 0.12550 0.08975 0.06720 0.03666 62 2S -0.06331 -0.34298 0.05941 0.07170 -0.11596 63 6 H 1S -0.17502 -0.12537 0.08945 0.06716 -0.03577 64 2S 0.06313 0.34283 0.05952 0.07105 0.11516 65 7 C 1S 0.00473 0.01029 0.00335 -0.01242 0.00418 66 2S 0.10673 -0.07468 0.23252 -0.06286 0.36521 67 2PX 0.28266 -0.04722 0.07025 -0.03533 0.33029 68 2PY 0.01970 -0.18522 -0.12095 0.03089 0.46131 69 2PZ -0.11100 0.14639 0.17583 0.11735 -0.03603 70 3S -0.44441 0.68123 -0.78995 0.35495 -2.12440 71 3PX -0.66009 -0.01161 -0.23737 -0.10036 -1.11833 72 3PY -0.14776 0.94780 0.42204 -0.19065 -1.35004 73 3PZ 0.13233 -0.18744 -0.46703 -0.11985 -0.60411 74 4XX 0.01321 -0.04524 -0.03276 -0.02781 0.01401 75 4YY -0.00345 0.03734 0.00973 -0.00433 -0.06600 76 4ZZ 0.00405 0.01084 0.03339 0.01238 0.02732 77 4XY 0.00613 -0.00559 0.03995 -0.01215 0.01790 78 4XZ -0.00769 -0.00535 -0.00977 -0.01248 0.00399 79 4YZ 0.00173 0.00882 -0.01076 -0.01316 0.00620 80 8 H 1S 0.02885 0.19263 -0.03936 -0.07297 0.06010 81 2S -0.03230 0.14929 0.08287 -0.04706 -0.48299 82 9 C 1S -0.00469 -0.01036 0.00342 -0.01235 -0.00414 83 2S -0.10639 0.07374 0.23160 -0.06410 -0.36529 84 2PX -0.28198 0.04649 0.06989 -0.03557 -0.32828 85 2PY 0.01986 -0.18469 0.12151 -0.03011 0.46112 86 2PZ 0.11021 -0.14639 0.17542 0.11586 0.03546 87 3S 0.44124 -0.67879 -0.78582 0.36358 2.12451 88 3PX 0.66029 0.01274 -0.23521 -0.09932 1.11651 89 3PY -0.14944 0.94784 -0.42553 0.18311 -1.35221 90 3PZ -0.13293 0.19104 -0.46741 -0.11515 0.60212 91 4XX -0.01311 0.04520 -0.03280 -0.02775 -0.01351 92 4YY 0.00338 -0.03745 0.00994 -0.00411 0.06595 93 4ZZ -0.00415 -0.01085 0.03340 0.01242 -0.02754 94 4XY 0.00599 -0.00568 -0.03984 0.01213 0.01772 95 4XZ 0.00769 0.00545 -0.00988 -0.01253 -0.00423 96 4YZ 0.00172 0.00869 0.01070 0.01315 0.00700 97 10 H 1S -0.02825 -0.19323 -0.03982 -0.07220 -0.06054 98 2S 0.03213 -0.14837 0.08435 -0.04363 0.48395 99 11 H 1S 0.07509 -0.18613 -0.04153 -0.09132 0.06887 100 2S 0.09069 0.10608 -0.21195 -0.00666 -0.07991 101 12 H 1S -0.07506 0.18583 -0.04129 -0.09161 -0.06899 102 2S -0.09144 -0.10599 -0.21144 -0.00691 0.08097 103 13 C 1S -0.00796 -0.02506 0.00226 -0.02531 0.00460 104 2S 0.16480 0.26128 0.04189 0.13664 -0.02163 105 2PX -0.08360 0.04427 0.07774 -0.04894 -0.09205 106 2PY -0.01193 -0.47040 -0.02317 0.30159 0.00115 107 2PZ -0.26598 -0.15578 0.15199 -0.15053 0.06626 108 3S -0.56555 -0.90277 -0.05182 -1.05319 -0.01781 109 3PX 0.25606 0.05587 -0.28811 0.17951 0.25403 110 3PY 0.32483 1.36962 -0.12525 -0.70580 0.00522 111 3PZ 0.93302 0.65224 -0.37155 0.49695 -0.28101 112 4XX -0.00531 0.01001 0.01130 0.03572 0.00354 113 4YY 0.00154 -0.04257 -0.00382 -0.01062 0.00001 114 4ZZ 0.00695 0.02918 -0.00006 -0.05457 0.00034 115 4XY 0.00212 -0.00181 0.01249 0.03219 0.00040 116 4XZ 0.00637 0.01823 0.01272 -0.00433 -0.01396 117 4YZ -0.00108 0.00004 -0.04778 0.00464 0.00480 118 14 H 1S -0.06319 -0.12409 0.06928 0.00635 0.05870 119 2S -0.17686 -0.30048 0.13107 -0.12669 -0.04591 120 15 H 1S -0.09578 -0.16767 -0.02192 -0.21096 0.02002 121 2S -0.16276 -0.29600 0.20852 0.09494 0.09395 122 16 C 1S 0.00797 0.02502 0.00226 -0.02539 -0.00470 123 2S -0.16492 -0.26113 0.04204 0.13690 0.02119 124 2PX 0.08401 -0.04549 0.07907 -0.04943 0.09288 125 2PY -0.01311 -0.47137 0.02275 -0.29982 0.00019 126 2PZ 0.26572 0.15509 0.15195 -0.15044 -0.06881 127 3S 0.56625 0.90039 -0.05316 -1.05404 0.01570 128 3PX -0.25766 -0.05237 -0.29102 0.18108 -0.25505 129 3PY 0.32807 1.37331 0.12662 0.70116 0.00583 130 3PZ -0.93179 -0.64874 -0.37000 0.49583 0.28734 131 4XX 0.00532 -0.00999 0.01135 0.03565 -0.00348 132 4YY -0.00161 0.04250 -0.00401 -0.01063 -0.00011 133 4ZZ -0.00685 -0.02923 0.00006 -0.05457 -0.00049 134 4XY 0.00207 -0.00165 -0.01256 -0.03233 0.00036 135 4XZ -0.00645 -0.01830 0.01286 -0.00438 0.01374 136 4YZ -0.00106 0.00041 0.04778 -0.00446 0.00408 137 17 H 1S 0.06346 0.12409 0.06958 0.00686 -0.05941 138 2S 0.17728 0.29963 0.13183 -0.12687 0.04588 139 18 H 1S 0.09567 0.16735 -0.02216 -0.21175 -0.01970 140 2S 0.16232 0.29716 0.20818 0.09563 -0.09787 141 19 O 1S 0.00159 0.00613 -0.01144 0.00190 0.00793 142 2S 0.04463 -0.01409 0.01273 0.04078 0.06500 143 2PX -0.09082 -0.05789 0.20937 0.05396 -0.09326 144 2PY -0.05269 -0.09956 0.08877 -0.03739 -0.02720 145 2PZ 0.06574 0.10049 -0.09145 -0.00040 0.04771 146 3S -0.31429 -0.20178 0.44531 -0.08716 -0.64106 147 3PX 0.05588 0.09580 -0.28489 0.01514 0.25154 148 3PY 0.07077 0.03290 -0.11989 -0.00512 0.15885 149 3PZ 0.02784 -0.03696 -0.06595 -0.00609 0.13188 150 4XX 0.00686 -0.02835 0.04100 0.02546 0.01189 151 4YY 0.01116 0.01128 -0.00433 0.00959 -0.00542 152 4ZZ 0.00346 -0.00122 -0.01522 0.00678 0.03601 153 4XY -0.00088 0.00324 0.00467 -0.00384 -0.02715 154 4XZ -0.01854 -0.00540 0.02727 0.00758 -0.02344 155 4YZ -0.01841 0.01238 0.01352 -0.01421 -0.04456 156 20 O 1S -0.00162 -0.00608 -0.01144 0.00191 -0.00794 157 2S -0.04465 0.01353 0.01298 0.04064 -0.06452 158 2PX 0.09085 0.05774 0.20935 0.05399 0.09339 159 2PY -0.05290 -0.09899 -0.08889 0.03720 -0.02686 160 2PZ -0.06584 -0.10108 -0.09148 0.00025 -0.04717 161 3S 0.31513 0.20150 0.44566 -0.08614 0.64026 162 3PX -0.05638 -0.09522 -0.28493 0.01504 -0.25149 163 3PY 0.07105 0.03241 0.12088 0.00595 0.15944 164 3PZ -0.02771 0.03735 -0.06575 -0.00608 -0.13143 165 4XX -0.00693 0.02819 0.04106 0.02545 -0.01199 166 4YY -0.01104 -0.01152 -0.00410 0.00955 0.00593 167 4ZZ -0.00358 0.00116 -0.01526 0.00683 -0.03607 168 4XY -0.00094 0.00314 -0.00499 0.00361 -0.02713 169 4XZ 0.01853 0.00537 0.02741 0.00775 0.02337 170 4YZ -0.01857 0.01232 -0.01359 0.01418 -0.04441 171 21 C 1S 0.00001 -0.00003 0.01304 0.00774 0.00007 172 2S -0.00008 -0.00047 0.05471 0.09208 0.00054 173 2PX -0.00026 0.00023 0.06737 0.07110 -0.00085 174 2PY -0.04972 -0.12003 0.00048 0.00025 0.02842 175 2PZ 0.00007 -0.00056 -0.20818 -0.08718 0.00095 176 3S 0.00013 0.00101 -0.14548 -0.21430 -0.00120 177 3PX 0.00063 -0.00036 -0.39504 -0.27971 0.00171 178 3PY 0.10938 0.19878 -0.00075 -0.00024 -0.15241 179 3PZ -0.00050 0.00143 0.33247 0.18555 -0.00300 180 4XX -0.00005 -0.00002 0.00367 0.01374 0.00010 181 4YY -0.00002 0.00004 -0.00333 0.02462 0.00009 182 4ZZ 0.00004 -0.00013 0.01095 -0.00908 0.00002 183 4XY -0.01350 -0.01330 0.00004 0.00001 -0.01918 184 4XZ -0.00002 0.00003 -0.03946 -0.00755 -0.00006 185 4YZ -0.00709 -0.01344 -0.00004 0.00003 -0.00026 186 22 H 1S 0.00032 -0.00045 0.14824 -0.00145 0.00031 187 2S 0.00026 -0.00057 -0.24813 -0.03808 0.00207 188 23 H 1S 0.00003 -0.00030 0.23401 0.07227 0.00063 189 2S -0.00042 0.00031 0.23039 0.20850 -0.00166 86 87 88 89 90 V V V V V Eigenvalues -- 0.77137 0.77858 0.80106 0.80765 0.81615 1 1 C 1S 0.01646 0.01271 0.00302 0.01295 -0.00692 2 2S -0.28243 -0.12249 0.09029 0.06953 -0.03474 3 2PX -0.02803 -0.05663 0.01049 0.16192 -0.07119 4 2PY 0.09543 0.13793 0.44028 0.08770 -0.04063 5 2PZ -0.15345 -0.09345 -0.09337 -0.00804 -0.01984 6 3S 0.38250 0.99170 -1.14632 -0.10792 0.02671 7 3PX -0.07146 0.24583 -0.73699 -0.23274 0.09505 8 3PY -0.27550 -0.43908 -1.05328 -0.07530 0.03765 9 3PZ 0.13140 0.33119 -0.23057 -0.07178 0.11393 10 4XX 0.00650 0.01606 0.02246 0.01905 0.00585 11 4YY -0.01792 0.00658 -0.06201 0.00319 -0.00357 12 4ZZ -0.01080 -0.01254 0.03025 -0.00341 -0.01227 13 4XY 0.02101 -0.03058 -0.00705 0.02685 -0.01057 14 4XZ 0.00360 0.02082 0.02066 0.02584 -0.01443 15 4YZ 0.00755 -0.04834 -0.01449 0.01997 -0.00778 16 2 C 1S -0.00465 0.00189 -0.01840 -0.00538 0.00191 17 2S -0.12166 0.03129 0.14306 0.13344 0.01000 18 2PX -0.28972 -0.32638 -0.34886 0.13453 -0.06832 19 2PY -0.33516 0.07787 0.01477 0.13551 -0.07156 20 2PZ -0.08040 -0.15134 0.14952 -0.02539 0.05670 21 3S 0.06928 -0.43331 -0.14770 0.03212 -0.18895 22 3PX 0.29543 0.85259 0.29162 -0.26343 0.09263 23 3PY 0.73834 -0.44959 0.24606 -0.05088 0.10581 24 3PZ 0.27760 0.61640 -0.85691 0.09738 -0.12769 25 4XX -0.01658 -0.00325 0.00811 -0.01542 -0.01094 26 4YY 0.01887 0.00281 0.03451 0.01829 0.00071 27 4ZZ -0.00574 -0.01341 -0.04313 0.00343 0.01106 28 4XY 0.02126 0.03495 0.02427 -0.01586 -0.00168 29 4XZ -0.03500 -0.00004 0.00750 0.00275 -0.01099 30 4YZ 0.01487 0.01455 0.00005 -0.00173 0.00472 31 3 C 1S -0.00461 0.00184 0.01849 -0.00511 0.00182 32 2S -0.12075 0.03112 -0.14428 0.13075 0.00982 33 2PX -0.28694 -0.32713 0.35059 0.14041 -0.06917 34 2PY 0.33602 -0.07808 0.01352 -0.13432 0.07064 35 2PZ -0.07937 -0.15238 -0.14914 -0.02846 0.05624 36 3S 0.05961 -0.43776 0.15047 0.04297 -0.18911 37 3PX 0.29795 0.85788 -0.29317 -0.27190 0.09435 38 3PY -0.73616 0.45074 0.24718 0.04925 -0.10418 39 3PZ 0.27937 0.62090 0.85815 0.11408 -0.12635 40 4XX -0.01688 -0.00379 -0.00754 -0.01534 -0.01106 41 4YY 0.01868 0.00297 -0.03514 0.01761 0.00097 42 4ZZ -0.00535 -0.01338 0.04317 0.00415 0.01068 43 4XY -0.02051 -0.03478 0.02435 0.01622 0.00156 44 4XZ -0.03528 -0.00038 -0.00737 0.00294 -0.01102 45 4YZ -0.01474 -0.01456 -0.00006 0.00184 -0.00482 46 4 C 1S 0.01660 0.01292 -0.00335 0.01283 -0.00692 47 2S -0.28459 -0.12433 -0.08768 0.06907 -0.03436 48 2PX -0.02759 -0.05792 -0.01032 0.16237 -0.07219 49 2PY -0.09041 -0.13701 0.44191 -0.08094 0.03786 50 2PZ -0.15439 -0.09348 0.09628 -0.00678 -0.01942 51 3S 0.39669 0.99752 1.14202 -0.09489 0.02230 52 3PX -0.06483 0.25053 0.73672 -0.22464 0.09653 53 3PY 0.26874 0.43975 -1.05848 0.05843 -0.02918 54 3PZ 0.14072 0.33436 0.22549 -0.07171 0.11213 55 4XX 0.00612 0.01630 -0.02295 0.01860 0.00606 56 4YY -0.01719 0.00628 0.06234 0.00440 -0.00408 57 4ZZ -0.01115 -0.01246 -0.03004 -0.00408 -0.01200 58 4XY -0.02110 0.03053 -0.00637 -0.02708 0.01061 59 4XZ 0.00352 0.02116 -0.02110 0.02521 -0.01419 60 4YZ -0.00778 0.04829 -0.01382 -0.02019 0.00789 61 5 H 1S 0.16304 -0.04489 -0.06260 0.16748 -0.06395 62 2S -0.21666 0.06387 -0.49538 -0.25197 0.14714 63 6 H 1S 0.16407 -0.04421 0.05911 0.16795 -0.06398 64 2S -0.21234 0.06350 0.49950 -0.24485 0.14450 65 7 C 1S -0.00219 0.01586 0.00723 0.00224 0.00563 66 2S 0.05884 -0.02488 -0.07284 0.18589 -0.07701 67 2PX 0.25887 0.19777 -0.03333 0.12448 0.02636 68 2PY 0.07079 -0.09844 -0.32932 0.11139 0.02728 69 2PZ -0.13741 -0.21965 -0.20006 0.27583 -0.05422 70 3S -0.08061 -0.52532 0.92299 0.13018 0.07698 71 3PX -0.20442 -0.31222 0.45941 -0.35326 0.02077 72 3PY -0.19481 0.52804 1.60031 -0.33913 -0.06526 73 3PZ 0.08239 0.29271 0.55354 -0.42058 -0.01788 74 4XX 0.01852 0.00422 -0.02099 -0.02273 -0.01193 75 4YY 0.01950 -0.02124 0.05716 0.03313 -0.00535 76 4ZZ -0.04148 0.02449 -0.00741 0.00433 0.01791 77 4XY -0.03463 0.05027 -0.00344 -0.03340 0.00002 78 4XZ -0.03471 0.04020 -0.00734 0.04210 -0.00442 79 4YZ -0.06516 0.01532 -0.00325 -0.03371 0.00870 80 8 H 1S -0.30932 0.23085 -0.01004 -0.05216 0.00819 81 2S 0.27868 0.23224 0.71799 -0.27030 -0.10710 82 9 C 1S -0.00235 0.01600 -0.00730 0.00205 0.00566 83 2S 0.06330 -0.02418 0.06822 0.18527 -0.07787 84 2PX 0.26002 0.19885 0.02792 0.12402 0.02594 85 2PY -0.07735 0.09503 -0.32848 -0.11467 -0.02689 86 2PZ -0.13471 -0.21511 0.19799 0.27584 -0.05388 87 3S -0.10742 -0.54346 -0.91874 0.12992 0.08011 88 3PX -0.21266 -0.32312 -0.45139 -0.35486 0.02285 89 3PY 0.22207 -0.50758 1.59868 0.35183 0.06363 90 3PZ 0.07063 0.27223 -0.54536 -0.41602 -0.01891 91 4XX 0.01900 0.00402 0.02084 -0.02238 -0.01208 92 4YY 0.01793 -0.02189 -0.05781 0.03246 -0.00526 93 4ZZ -0.04091 0.02464 0.00784 0.00449 0.01791 94 4XY 0.03456 -0.05046 -0.00442 0.03330 0.00004 95 4XZ -0.03420 0.03993 0.00664 0.04227 -0.00439 96 4YZ 0.06537 -0.01564 -0.00456 0.03385 -0.00885 97 10 H 1S -0.30932 0.23147 0.01307 -0.05250 0.00882 98 2S 0.26754 0.21767 -0.71835 -0.27165 -0.10822 99 11 H 1S -0.06062 -0.02115 0.06733 0.09927 -0.02443 100 2S 0.31244 -0.20316 -0.03470 -0.06680 0.08393 101 12 H 1S -0.06057 -0.02126 -0.06833 0.09818 -0.02440 102 2S 0.31297 -0.20078 0.03372 -0.06906 0.08571 103 13 C 1S -0.00385 -0.00608 -0.00303 0.01103 -0.00097 104 2S -0.11360 -0.10480 0.06585 0.14127 -0.13442 105 2PX 0.09341 0.04774 -0.06828 0.01769 -0.22932 106 2PY -0.03220 0.12752 0.19383 -0.03331 -0.04421 107 2PZ -0.16148 -0.07055 -0.08155 0.00944 -0.01114 108 3S 0.14631 -0.22490 0.00523 -0.31358 0.37181 109 3PX -0.01147 -0.25136 0.11160 0.11250 0.27670 110 3PY 0.25175 -0.34515 -1.01744 -0.11251 0.18051 111 3PZ 0.57271 0.22617 0.39107 -0.15985 0.07743 112 4XX -0.02267 -0.00066 0.02979 0.01966 -0.00015 113 4YY 0.00515 -0.03619 0.02293 -0.00067 -0.00475 114 4ZZ -0.00115 0.00747 -0.04587 0.00996 -0.01609 115 4XY -0.03400 0.01147 0.00994 -0.06600 0.05624 116 4XZ -0.01108 -0.03398 0.05524 -0.02031 0.03945 117 4YZ 0.07797 0.00833 -0.00384 0.00907 -0.00708 118 14 H 1S -0.17327 -0.06526 0.23567 -0.01998 0.16159 119 2S -0.12322 0.19635 -0.06254 0.13056 -0.43692 120 15 H 1S 0.09626 0.00943 -0.23744 0.30194 -0.23574 121 2S -0.45524 -0.21802 0.31425 -0.04508 0.22894 122 16 C 1S -0.00382 -0.00596 0.00294 0.01096 -0.00094 123 2S -0.11416 -0.10516 -0.06598 0.14048 -0.13394 124 2PX 0.09056 0.04687 0.06516 0.02027 -0.22867 125 2PY 0.03294 -0.12748 0.19270 0.03719 0.04459 126 2PZ -0.16215 -0.07180 0.08377 0.01164 -0.01097 127 3S 0.14558 -0.22579 -0.00718 -0.31095 0.37097 128 3PX -0.00165 -0.24817 -0.10988 0.10533 0.27387 129 3PY -0.25891 0.34175 -1.01398 0.09506 -0.18162 130 3PZ 0.57251 0.23077 -0.39628 -0.17212 0.07752 131 4XX -0.02290 -0.00084 -0.02970 0.01931 -0.00006 132 4YY 0.00529 -0.03615 -0.02292 -0.00122 -0.00460 133 4ZZ -0.00116 0.00769 0.04554 0.01073 -0.01625 134 4XY 0.03414 -0.01140 0.00861 0.06614 -0.05636 135 4XZ -0.01197 -0.03441 -0.05445 -0.02074 0.03955 136 4YZ -0.07813 -0.00840 -0.00317 -0.00913 0.00716 137 17 H 1S -0.17550 -0.06594 -0.23205 -0.02375 0.16255 138 2S -0.12664 0.19513 0.05813 0.13416 -0.43633 139 18 H 1S 0.09885 0.01040 0.23154 0.30520 -0.23657 140 2S -0.45670 -0.22048 -0.30555 -0.04919 0.22861 141 19 O 1S 0.00765 -0.00468 0.00303 0.00983 -0.00215 142 2S 0.01501 -0.19711 0.03962 -0.13055 -0.01837 143 2PX 0.08486 -0.10447 -0.08636 -0.16891 -0.05061 144 2PY -0.18663 0.05672 -0.01020 -0.12037 0.00471 145 2PZ 0.05587 -0.05514 0.13366 -0.05738 0.09597 146 3S -0.08861 0.46382 -0.01769 0.20426 0.02250 147 3PX -0.01517 -0.10268 0.08577 0.17191 0.12282 148 3PY 0.15633 0.03021 -0.10203 0.10289 -0.01178 149 3PZ -0.08185 0.04168 -0.09220 0.03349 -0.20185 150 4XX 0.01368 -0.04123 0.00347 0.01751 0.02323 151 4YY -0.01978 -0.05478 0.04317 -0.08436 -0.00248 152 4ZZ 0.02726 -0.08445 -0.00067 -0.03565 -0.04410 153 4XY -0.02857 0.00851 0.02745 -0.02160 -0.02759 154 4XZ 0.02734 -0.01571 0.01278 0.04419 -0.01844 155 4YZ -0.01439 0.04474 0.00440 -0.00471 0.03417 156 20 O 1S 0.00763 -0.00460 -0.00330 0.00974 -0.00215 157 2S 0.01532 -0.19612 -0.03646 -0.13206 -0.01765 158 2PX 0.08562 -0.10519 0.08909 -0.16694 -0.05107 159 2PY 0.18621 -0.05648 -0.01394 0.12060 -0.00516 160 2PZ 0.05516 -0.05542 -0.13291 -0.05910 0.09663 161 3S -0.09274 0.45604 0.01441 0.21004 0.02145 162 3PX -0.01491 -0.09977 -0.08872 0.16895 0.12308 163 3PY -0.15793 -0.03268 -0.09757 -0.10343 0.01266 164 3PZ -0.08108 0.04220 0.09164 0.03476 -0.20279 165 4XX 0.01385 -0.04114 -0.00327 0.01724 0.02345 166 4YY -0.02040 -0.05444 -0.04135 -0.08514 -0.00206 167 4ZZ 0.02768 -0.08421 0.00119 -0.03595 -0.04412 168 4XY 0.02895 -0.00811 0.02705 0.02153 0.02756 169 4XZ 0.02716 -0.01590 -0.01354 0.04420 -0.01820 170 4YZ 0.01449 -0.04439 0.00406 0.00432 -0.03402 171 21 C 1S 0.02005 -0.03749 0.00037 -0.04919 0.00010 172 2S 0.13732 -0.16728 -0.00207 0.31149 -0.06367 173 2PX 0.00716 -0.18391 -0.00089 0.26387 0.50911 174 2PY -0.00012 -0.00083 -0.06046 -0.00052 0.00106 175 2PZ -0.10339 0.35402 -0.00085 -0.03314 -0.61862 176 3S -0.21135 0.48783 0.00155 -0.43883 0.08346 177 3PX -0.37773 0.86878 0.00435 -0.72225 -1.00850 178 3PY 0.00078 0.00183 0.10806 0.00148 -0.00237 179 3PZ 0.00473 -0.90721 0.00414 -0.06921 1.24037 180 4XX 0.00662 -0.08752 0.00072 -0.11193 -0.13098 181 4YY 0.07588 -0.03249 -0.00109 0.10602 -0.01006 182 4ZZ -0.00885 0.04596 0.00032 -0.00848 0.13222 183 4XY 0.00014 0.00000 0.00358 0.00014 -0.00003 184 4XZ -0.02813 0.05091 0.00017 -0.00596 0.04032 185 4YZ 0.00019 -0.00018 -0.00152 0.00019 -0.00031 186 22 H 1S 0.08978 -0.01537 0.00221 -0.20579 0.54485 187 2S 0.05580 0.34864 -0.00348 0.12706 -1.34451 188 23 H 1S 0.16168 -0.49178 0.00365 -0.58611 -0.54992 189 2S 0.20014 -0.42841 -0.00491 0.99065 1.36837 91 92 93 94 95 V V V V V Eigenvalues -- 0.83403 0.85085 0.85166 0.85699 0.88175 1 1 C 1S -0.00943 0.00897 0.00891 -0.02282 -0.00127 2 2S 0.15442 0.04332 -0.03837 0.15842 -0.08629 3 2PX -0.00024 0.06293 -0.05980 -0.25159 -0.31785 4 2PY 0.19171 0.31959 -0.01084 -0.28244 0.15030 5 2PZ 0.12494 0.25183 -0.01991 -0.43537 -0.26765 6 3S -0.63271 -1.21992 -0.56721 0.73368 1.22298 7 3PX -0.11066 -0.59516 -0.02889 0.90134 1.79496 8 3PY -0.39009 -1.22998 0.24507 1.69576 -0.88752 9 3PZ -0.93120 -0.88993 0.10100 1.59565 1.46979 10 4XX 0.01463 0.01190 0.02919 0.00945 0.02781 11 4YY -0.01799 -0.04911 -0.02854 0.05762 -0.02168 12 4ZZ -0.00053 0.01736 -0.01248 -0.01058 0.02343 13 4XY -0.01215 0.01378 -0.00156 -0.01475 -0.00668 14 4XZ -0.01101 0.01644 0.01885 -0.01488 0.03531 15 4YZ -0.02122 0.00823 0.04553 -0.01425 -0.01071 16 2 C 1S 0.00012 -0.00280 0.00870 -0.00626 0.01053 17 2S -0.01408 -0.05077 0.13624 0.15520 -0.27966 18 2PX 0.04968 -0.05502 -0.05748 -0.06864 -0.19769 19 2PY -0.21918 0.06391 -0.02973 0.09039 0.51602 20 2PZ -0.29154 0.08574 0.06469 0.18345 -0.22490 21 3S 1.19991 0.32210 -0.38283 -1.09441 -0.30552 22 3PX -0.65427 -0.21038 -0.19140 -0.12409 1.26886 23 3PY 0.73967 0.32059 -0.00817 -0.73477 -1.72002 24 3PZ 1.40110 -0.27822 -0.71365 -0.86175 1.52265 25 4XX 0.03211 -0.03039 -0.04688 0.00109 -0.05310 26 4YY -0.02653 0.05060 0.01057 -0.02312 0.04357 27 4ZZ 0.02703 -0.02997 0.06045 0.01713 -0.04037 28 4XY 0.02973 -0.03170 -0.01905 0.01664 0.04398 29 4XZ 0.03649 -0.01159 -0.01071 -0.01262 -0.03153 30 4YZ 0.00226 -0.00489 -0.00962 0.02640 0.06037 31 3 C 1S -0.00010 0.00120 0.00906 0.00646 -0.01033 32 2S 0.01224 0.02378 0.14504 -0.15296 0.27621 33 2PX -0.04865 0.06368 -0.04550 0.06839 0.19515 34 2PY -0.22347 0.05652 0.03934 0.08989 0.51078 35 2PZ 0.29092 -0.09650 0.05015 -0.18224 0.22661 36 3S -1.19111 -0.24635 -0.45548 1.08671 0.30234 37 3PX 0.65712 0.24787 -0.14768 0.11840 -1.26536 38 3PY 0.74991 0.31576 0.08835 -0.73197 -1.69584 39 3PZ -1.39955 0.41402 -0.65852 0.84921 -1.52873 40 4XX -0.03219 0.03894 -0.04015 -0.00181 0.05274 41 4YY 0.02636 -0.05125 0.00000 0.02309 -0.04401 42 4ZZ -0.02702 0.01729 0.06548 -0.01603 0.04047 43 4XY 0.03013 -0.03531 0.01242 0.01704 0.04367 44 4XZ -0.03657 0.01350 -0.00844 0.01254 0.03108 45 4YZ 0.00258 -0.00705 0.00804 0.02649 0.05957 46 4 C 1S 0.00940 -0.01062 0.00661 0.02292 0.00113 47 2S -0.15276 -0.03504 -0.04455 -0.15878 0.08527 48 2PX 0.00132 -0.05042 -0.07453 0.24983 0.31419 49 2PY 0.19266 0.31229 0.08025 -0.28306 0.15102 50 2PZ -0.12410 -0.24294 -0.07521 0.43316 0.26399 51 3S 0.63021 1.30778 -0.29875 -0.74095 -1.22034 52 3PX 0.11076 0.58935 0.10269 -0.89546 -1.78625 53 3PY -0.39577 -1.15972 -0.51405 1.69448 -0.88603 54 3PZ 0.93098 0.85145 0.29878 -1.58657 -1.45790 55 4XX -0.01457 -0.01737 0.02638 -0.00912 -0.02739 56 4YY 0.01809 0.05350 -0.01707 -0.05789 0.02126 57 4ZZ 0.00064 -0.01438 -0.01614 0.01048 -0.02329 58 4XY -0.01216 0.01377 0.00424 -0.01485 -0.00591 59 4XZ 0.01108 -0.01984 0.01478 0.01511 -0.03554 60 4YZ -0.02140 0.01778 -0.04289 -0.01512 -0.00993 61 5 H 1S -0.03488 0.11640 0.22372 -0.30181 -0.08902 62 2S -0.29066 -0.84197 -0.00549 1.54706 0.70252 63 6 H 1S 0.03568 -0.15975 0.19154 0.30479 0.08780 64 2S 0.29196 0.82950 0.18573 -1.54385 -0.68908 65 7 C 1S -0.00942 0.01879 0.01373 0.00853 -0.00119 66 2S 0.00234 -0.16684 -0.08238 -0.00327 -0.15664 67 2PX 0.11238 0.01344 0.06539 -0.00804 0.04139 68 2PY 0.11187 0.31081 0.01596 -0.08966 0.11147 69 2PZ -0.27575 0.39701 0.09338 -0.04810 0.09373 70 3S -0.09488 -0.69258 0.07826 0.13336 0.43198 71 3PX -0.33077 -0.30857 -0.06190 0.15518 -0.16589 72 3PY -0.26192 -1.55860 -0.15676 0.44280 -0.07198 73 3PZ 0.94549 -1.58374 -0.22073 0.14376 -0.28067 74 4XX -0.01242 -0.03581 0.05219 -0.00744 -0.01074 75 4YY -0.01769 -0.05073 -0.02454 0.01580 -0.01182 76 4ZZ 0.02447 0.02483 0.00370 0.01185 0.00055 77 4XY -0.00321 0.01010 -0.00313 0.00269 0.00577 78 4XZ 0.00233 -0.00647 0.06137 -0.00815 0.00371 79 4YZ 0.00933 0.02201 0.03714 0.00031 0.00211 80 8 H 1S 0.06208 0.26602 0.10618 0.04025 0.06456 81 2S 0.32580 -1.51754 -0.36506 0.19467 -0.29390 82 9 C 1S 0.00946 -0.02107 0.00985 -0.00838 0.00135 83 2S -0.00255 0.18117 -0.04859 0.00143 0.14925 84 2PX -0.11347 -0.02423 0.06114 0.00855 -0.04066 85 2PY 0.11008 0.31033 0.04745 -0.09013 0.10830 86 2PZ 0.27853 -0.40991 0.01376 0.04975 -0.09025 87 3S 0.09447 0.65765 0.21639 -0.12755 -0.41658 88 3PX 0.33233 0.31098 0.00243 -0.15529 0.16411 89 3PY -0.25762 -1.56836 -0.16064 0.44526 -0.06381 90 3PZ -0.95143 1.59649 0.09401 -0.14472 0.27333 91 4XX 0.01211 0.02512 0.05811 0.00820 0.01059 92 4YY 0.01779 0.05438 -0.01362 -0.01613 0.01161 93 4ZZ -0.02451 -0.02481 -0.00152 -0.01185 -0.00115 94 4XY -0.00370 0.00902 0.00474 0.00273 0.00461 95 4XZ -0.00226 -0.00544 0.06124 0.00921 -0.00356 96 4YZ 0.00960 0.02927 -0.03214 -0.00037 0.00123 97 10 H 1S -0.06190 -0.28127 0.05140 -0.03864 -0.06121 98 2S -0.32922 1.56419 -0.05675 -0.20004 0.27865 99 11 H 1S 0.19160 -0.06995 -0.01048 0.01963 -0.26386 100 2S -0.56056 0.07728 0.05695 0.18079 1.28943 101 12 H 1S -0.19026 0.07133 0.00295 -0.01881 0.26611 102 2S 0.55461 -0.09035 0.04550 -0.18354 -1.30212 103 13 C 1S 0.00194 0.01558 -0.02547 -0.00736 0.00061 104 2S 0.00015 -0.09861 0.22097 0.07383 0.07931 105 2PX 0.43948 0.35178 0.09651 0.46090 -0.05617 106 2PY -0.26776 0.13384 0.05767 0.08314 -0.14342 107 2PZ 0.18467 -0.22863 0.01725 -0.17480 0.27326 108 3S 0.18762 0.26952 0.39706 -0.62924 -0.38529 109 3PX -1.73933 -1.09176 -0.16926 -1.18530 0.06510 110 3PY 1.15592 -0.60357 0.27239 -0.54598 1.17730 111 3PZ -1.09322 0.83317 -0.09444 0.79672 -1.18230 112 4XX 0.01563 0.00494 -0.04872 -0.00717 0.02144 113 4YY -0.02372 0.00039 0.07792 0.01242 -0.00383 114 4ZZ 0.01843 0.00310 0.00050 -0.01429 -0.01227 115 4XY 0.00023 -0.01038 -0.00185 -0.01381 -0.00705 116 4XZ 0.05094 -0.03703 0.05829 -0.05470 0.00211 117 4YZ -0.00215 0.00686 -0.05263 0.00730 -0.04460 118 14 H 1S 0.06734 -0.03829 -0.25022 -0.17050 0.10294 119 2S 0.70977 0.59260 0.06468 0.92533 -0.00322 120 15 H 1S -0.02066 0.17183 -0.41566 0.18050 -0.05280 121 2S -0.32809 -0.85870 0.29171 -0.80553 0.41965 122 16 C 1S -0.00192 -0.01027 -0.02816 0.00692 -0.00082 123 2S 0.00097 0.05167 0.23759 -0.06978 -0.08254 124 2PX -0.44262 -0.36393 0.03303 -0.45897 0.05481 125 2PY -0.26663 0.14262 -0.03178 0.08253 -0.14272 126 2PZ -0.18440 0.22153 0.05859 0.17658 -0.27636 127 3S -0.19020 -0.33633 0.32459 0.63515 0.39602 128 3PX 1.74689 1.10168 0.02854 1.18155 -0.06052 129 3PY 1.15263 -0.53904 -0.37853 -0.55013 1.17389 130 3PZ 1.09185 -0.80224 -0.24375 -0.80384 1.18684 131 4XX -0.01542 0.00458 -0.04871 0.00645 -0.02175 132 4YY 0.02369 -0.01586 0.07625 -0.01121 0.00365 133 4ZZ -0.01851 -0.00292 -0.00019 0.01429 0.01207 134 4XY 0.00060 -0.01107 0.00003 -0.01381 -0.00657 135 4XZ -0.05068 0.02483 0.06361 0.05568 -0.00175 136 4YZ -0.00174 -0.00366 0.05292 0.00800 -0.04511 137 17 H 1S -0.06620 0.08701 -0.24074 0.16613 -0.10479 138 2S -0.71192 -0.59482 -0.03883 -0.92378 0.00057 139 18 H 1S 0.02100 -0.08788 -0.43832 -0.18682 0.05358 140 2S 0.33205 0.78458 0.44142 0.81145 -0.42277 141 19 O 1S -0.00281 0.00652 0.00940 0.00203 -0.00080 142 2S 0.06332 0.12435 -0.22569 -0.01524 0.07110 143 2PX -0.07276 -0.02311 -0.14353 -0.01947 -0.01225 144 2PY 0.03869 -0.02536 -0.13613 -0.05635 0.05862 145 2PZ 0.08968 0.04758 -0.14841 0.02916 -0.00095 146 3S 0.06853 -0.48543 0.00749 0.05645 -0.14565 147 3PX -0.05554 0.16779 0.23161 0.05352 0.01498 148 3PY -0.03986 0.16696 0.32467 0.03521 -0.06585 149 3PZ -0.01763 -0.08359 0.06534 -0.00696 -0.00484 150 4XX 0.01991 0.02808 -0.09325 -0.02258 0.01243 151 4YY 0.01116 0.03129 -0.07609 0.01439 0.01069 152 4ZZ 0.02502 0.04531 -0.03929 -0.00475 0.03494 153 4XY 0.00233 -0.03724 0.05002 -0.00127 0.00601 154 4XZ 0.02310 0.02478 -0.01403 0.01201 0.01070 155 4YZ 0.00133 -0.00452 0.01109 0.00111 -0.00756 156 20 O 1S 0.00274 -0.00827 0.00796 -0.00189 0.00063 157 2S -0.06272 -0.07840 -0.24626 0.01157 -0.07101 158 2PX 0.07329 0.05043 -0.13620 0.01724 0.01318 159 2PY 0.03747 -0.05144 0.13025 -0.05400 0.05603 160 2PZ -0.08957 -0.01745 -0.15459 -0.03203 0.00156 161 3S -0.06746 0.47615 0.10399 -0.05603 0.14785 162 3PX 0.05469 -0.20999 0.19472 -0.04983 -0.01616 163 3PY -0.03724 0.22643 -0.28696 0.03040 -0.06022 164 3PZ 0.01757 0.06908 0.07971 0.00864 0.00436 165 4XX -0.01950 -0.00945 -0.09751 0.02105 -0.01277 166 4YY -0.01086 -0.01590 -0.08040 -0.01561 -0.00992 167 4ZZ -0.02504 -0.03718 -0.04778 0.00409 -0.03526 168 4XY 0.00261 -0.02678 -0.05624 -0.00213 0.00599 169 4XZ -0.02305 -0.02177 -0.01880 -0.01227 -0.01103 170 4YZ 0.00134 -0.00241 -0.01199 0.00090 -0.00772 171 21 C 1S -0.00005 0.00305 -0.03064 -0.00024 -0.00006 172 2S 0.00134 0.05889 -0.60890 -0.00475 0.00034 173 2PX 0.00097 -0.00990 0.09507 0.00093 0.00095 174 2PY 0.01383 0.04095 0.00385 0.04282 -0.01438 175 2PZ -0.00034 0.01202 -0.12116 -0.00112 -0.00038 176 3S -0.00336 -0.13350 1.38147 0.01078 -0.00212 177 3PX -0.00144 0.04962 -0.48324 -0.00476 -0.00043 178 3PY -0.01027 -0.05868 -0.00494 -0.13198 0.02061 179 3PZ 0.00192 -0.02843 0.27315 0.00271 0.00299 180 4XX -0.00017 -0.00386 0.03695 0.00032 0.00006 181 4YY -0.00002 0.00357 -0.03758 -0.00026 -0.00039 182 4ZZ 0.00017 0.00997 -0.09823 -0.00084 0.00010 183 4XY 0.00143 -0.01416 -0.00125 -0.02099 0.00194 184 4XZ 0.00012 0.00254 -0.02552 -0.00026 0.00038 185 4YZ 0.01221 -0.01461 -0.00128 -0.00134 0.01699 186 22 H 1S -0.00018 0.02928 -0.27968 -0.00237 -0.00053 187 2S -0.00065 0.02681 -0.28327 -0.00267 -0.00112 188 23 H 1S -0.00104 -0.00924 0.08870 0.00100 -0.00078 189 2S 0.00314 0.01878 -0.20638 -0.00116 0.00211 96 97 98 99 100 V V V V V Eigenvalues -- 0.88272 0.88865 0.89390 0.89602 0.91400 1 1 C 1S -0.01914 -0.00678 -0.00358 -0.01163 -0.00199 2 2S 0.30857 0.04775 -0.28925 0.16104 -0.03548 3 2PX -0.28028 -0.26394 -0.12988 -0.15979 0.07904 4 2PY -0.22878 0.06091 0.00342 -0.19168 0.07093 5 2PZ -0.34384 -0.19790 -0.07861 -0.29700 0.02055 6 3S -0.63467 -0.07329 0.42413 -0.58689 0.38344 7 3PX 0.71208 0.87907 0.32527 0.49452 -0.03766 8 3PY 0.51600 -0.65802 0.07885 0.62165 -0.23045 9 3PZ 0.76193 0.68104 0.28293 0.78457 -0.02909 10 4XX -0.00315 0.01179 -0.00139 0.05355 0.01183 11 4YY 0.01440 0.00279 -0.04065 -0.01248 0.00029 12 4ZZ 0.03064 -0.00135 0.01234 -0.01278 -0.01951 13 4XY -0.07369 -0.03337 -0.00517 -0.00801 0.01976 14 4XZ -0.02807 -0.02031 -0.01446 -0.01392 0.00160 15 4YZ -0.05126 -0.03009 -0.00723 -0.02169 -0.02146 16 2 C 1S 0.00349 -0.03417 0.00117 0.01639 0.00186 17 2S 0.01793 0.27110 -0.16019 -0.20084 0.00620 18 2PX 0.07814 -0.07820 -0.10657 -0.11125 0.05845 19 2PY 0.18640 -0.33436 0.13949 0.21759 0.14999 20 2PZ -0.05590 -0.16368 -0.00391 0.04687 -0.03770 21 3S -0.28294 -0.94483 -0.04613 0.12913 0.17151 22 3PX 0.09861 0.69498 0.14802 -0.04441 0.00095 23 3PY -0.67341 0.78706 -0.42760 -0.78761 -0.14824 24 3PZ -0.08211 0.84680 -0.01812 -0.15392 0.41438 25 4XX -0.01360 0.03101 -0.02089 -0.05704 -0.01154 26 4YY 0.01244 -0.08479 0.00126 0.02825 0.03471 27 4ZZ -0.01503 0.05215 -0.01469 0.00001 -0.02611 28 4XY 0.01353 0.03933 -0.00688 -0.00913 0.00460 29 4XZ 0.01470 -0.00612 -0.03286 -0.03926 0.00494 30 4YZ 0.01758 0.00268 0.02834 0.01161 0.01666 31 3 C 1S 0.00418 0.03411 0.00150 0.01637 0.00180 32 2S 0.01042 -0.26910 -0.16518 -0.20145 0.00596 33 2PX 0.07843 0.07588 -0.10893 -0.11289 0.05686 34 2PY -0.19413 -0.32919 -0.14861 -0.21980 -0.14884 35 2PZ -0.05348 0.16358 -0.00648 0.04356 -0.03787 36 3S -0.26230 0.94422 -0.04127 0.12549 0.17172 37 3PX 0.09285 -0.69517 0.16098 -0.03436 0.00455 38 3PY 0.69241 0.77411 0.45404 0.79550 0.14327 39 3PZ -0.09107 -0.84142 0.00077 -0.13470 0.41478 40 4XX -0.01454 -0.03019 -0.02200 -0.05725 -0.01167 41 4YY 0.01414 0.08426 0.00260 0.02861 0.03465 42 4ZZ -0.01598 -0.05180 -0.01561 -0.00038 -0.02605 43 4XY -0.01291 0.03967 0.00691 0.00912 -0.00416 44 4XZ 0.01439 0.00632 -0.03321 -0.03931 0.00459 45 4YZ -0.01749 0.00358 -0.02904 -0.01189 -0.01644 46 4 C 1S -0.01903 0.00713 -0.00352 -0.01168 -0.00193 47 2S 0.30688 -0.05073 -0.29096 0.16150 -0.03785 48 2PX -0.27562 0.26954 -0.13186 -0.16218 0.08001 49 2PY 0.23134 0.05579 -0.00453 0.19037 -0.07188 50 2PZ -0.33950 0.20408 -0.08113 -0.29862 0.02139 51 3S -0.62914 0.08286 0.44062 -0.58374 0.38627 52 3PX 0.69985 -0.89472 0.34145 0.50815 -0.04170 53 3PY -0.52831 -0.64309 -0.07136 -0.61181 0.23525 54 3PZ 0.75139 -0.69677 0.29675 0.79248 -0.03134 55 4XX -0.00297 -0.01185 -0.00105 0.05385 0.01166 56 4YY 0.01379 -0.00229 -0.04104 -0.01290 0.00012 57 4ZZ 0.03083 0.00044 0.01261 -0.01246 -0.01958 58 4XY 0.07313 -0.03459 0.00496 0.00798 -0.01980 59 4XZ -0.02741 0.02066 -0.01380 -0.01360 0.00161 60 4YZ 0.05071 -0.03076 0.00704 0.02186 0.02146 61 5 H 1S -0.34365 -0.17058 0.01814 -0.06508 -0.00829 62 2S 1.20101 0.57564 0.17793 0.90239 -0.13827 63 6 H 1S -0.34045 0.17550 0.01788 -0.06601 -0.00718 64 2S 1.19166 -0.59653 0.18212 0.90703 -0.14400 65 7 C 1S -0.00812 0.01516 0.00793 0.00526 -0.00180 66 2S 0.29271 -0.27368 -0.59049 -0.05944 0.03159 67 2PX -0.10977 -0.00437 -0.01698 0.12340 0.08557 68 2PY -0.19411 0.00803 0.29610 0.13806 0.03279 69 2PZ -0.05609 0.39937 0.33022 0.01216 0.07020 70 3S -0.60670 0.44017 1.42189 0.17084 0.05846 71 3PX 0.25990 -0.14906 -0.05025 -0.24489 -0.19496 72 3PY 0.47710 -0.32097 -0.77922 -0.32539 -0.02678 73 3PZ 0.33917 -1.45271 -0.65489 -0.13917 -0.06052 74 4XX 0.03469 -0.02298 -0.02816 -0.01257 -0.00846 75 4YY 0.00191 -0.01176 -0.01707 0.02227 0.00341 76 4ZZ 0.01082 -0.00565 -0.03665 -0.02870 0.00970 77 4XY -0.04043 0.00388 0.07095 -0.00463 -0.00773 78 4XZ 0.01403 -0.00822 0.02542 -0.02412 0.04089 79 4YZ -0.01991 0.01344 0.08915 -0.02723 -0.00846 80 8 H 1S -0.08590 0.16830 0.32234 -0.08504 0.00301 81 2S 0.63288 -1.04866 -1.34777 -0.12893 -0.05168 82 9 C 1S -0.00826 -0.01511 0.00773 0.00521 -0.00172 83 2S 0.29468 0.27340 -0.58826 -0.05935 0.03049 84 2PX -0.10899 0.00762 -0.01730 0.12342 0.08517 85 2PY 0.19380 0.00830 -0.29742 -0.13957 -0.03174 86 2PZ -0.06056 -0.40260 0.32514 0.01180 0.07019 87 3S -0.61202 -0.44091 1.42221 0.17153 0.05964 88 3PX 0.25857 0.14203 -0.04757 -0.24531 -0.19535 89 3PY -0.47958 -0.32378 0.77341 0.32755 0.02484 90 3PZ 0.35372 1.45358 -0.63798 -0.13708 -0.06486 91 4XX 0.03502 0.02240 -0.02826 -0.01274 -0.00853 92 4YY 0.00180 0.01185 -0.01630 0.02192 0.00343 93 4ZZ 0.01086 0.00575 -0.03695 -0.02830 0.00960 94 4XY 0.04034 0.00375 -0.07092 0.00476 0.00760 95 4XZ 0.01410 0.00789 0.02518 -0.02383 0.04059 96 4YZ 0.02011 0.01378 -0.08888 0.02731 0.00860 97 10 H 1S -0.08845 -0.16977 0.32038 -0.08390 0.00187 98 2S 0.64316 1.04955 -1.33485 -0.12947 -0.05197 99 11 H 1S 0.15614 0.31148 0.07135 0.24621 0.17823 100 2S -0.52050 -1.03666 -0.37396 -0.76885 -0.26514 101 12 H 1S 0.14913 -0.31580 0.06568 0.24534 0.17863 102 2S -0.49708 1.05089 -0.34957 -0.76331 -0.26723 103 13 C 1S -0.00123 0.00956 -0.00880 -0.00175 0.01762 104 2S -0.19880 -0.17382 -0.19741 0.04549 0.02553 105 2PX 0.26271 -0.23270 0.10508 -0.47776 -0.18943 106 2PY -0.07344 -0.18471 -0.03555 -0.04746 -0.05435 107 2PZ -0.14450 -0.07151 -0.19873 0.05268 -0.09498 108 3S 0.66157 0.62648 0.57299 0.28333 -0.34066 109 3PX -0.40106 0.40705 -0.06274 0.92463 0.32286 110 3PY 0.20678 0.82427 0.08250 0.11779 -0.16952 111 3PZ 0.19964 -0.15196 0.21562 -0.21553 0.13335 112 4XX -0.03954 0.01137 -0.02284 0.01159 0.03215 113 4YY -0.01440 -0.02477 -0.02910 0.01527 -0.03358 114 4ZZ 0.02785 0.00629 0.00745 -0.01030 0.01722 115 4XY -0.03939 0.01286 -0.05383 0.01423 0.02338 116 4XZ -0.01008 0.02005 -0.00275 0.07101 0.00035 117 4YZ 0.03319 0.01900 0.03785 0.02813 0.03072 118 14 H 1S -0.21559 0.19979 -0.17285 0.14711 0.25681 119 2S 0.23833 -0.65643 0.02056 -0.83589 -0.22730 120 15 H 1S 0.15226 -0.02391 0.21741 -0.17481 0.17796 121 2S -0.60502 -0.06009 -0.46749 0.65354 0.02857 122 16 C 1S -0.00134 -0.00946 -0.00888 -0.00175 0.01765 123 2S -0.19649 0.17793 -0.19449 0.04599 0.02516 124 2PX 0.26841 0.22611 0.10747 -0.47658 -0.18808 125 2PY 0.07061 -0.18696 0.03656 0.04967 0.05490 126 2PZ -0.14323 0.07505 -0.19467 0.05506 -0.09570 127 3S 0.65226 -0.64186 0.56327 0.28324 -0.33787 128 3PX -0.41201 -0.39667 -0.06992 0.91768 0.32216 129 3PY -0.19587 0.82874 -0.09387 -0.12991 0.16857 130 3PZ 0.19949 0.14983 0.19707 -0.22823 0.13572 131 4XX -0.03980 -0.01046 -0.02252 0.01194 0.03172 132 4YY -0.01398 0.02501 -0.02893 0.01536 -0.03339 133 4ZZ 0.02778 -0.00673 0.00717 -0.01067 0.01750 134 4XY 0.03976 0.01152 0.05404 -0.01436 -0.02339 135 4XZ -0.01073 -0.01981 -0.00297 0.07105 -0.00024 136 4YZ -0.03288 0.01994 -0.03726 -0.02789 -0.03095 137 17 H 1S -0.21984 -0.19395 -0.17346 0.14832 0.25492 138 2S 0.25279 0.64997 0.02975 -0.83319 -0.22503 139 18 H 1S 0.15470 0.01877 0.21802 -0.17517 0.17975 140 2S -0.60750 0.07519 -0.46325 0.65411 0.02392 141 19 O 1S 0.00999 0.00546 -0.00916 0.00028 0.00237 142 2S 0.00939 0.02047 -0.01025 -0.00287 -0.14956 143 2PX -0.07644 -0.04695 0.06992 0.05205 -0.05039 144 2PY -0.06816 -0.01960 0.09445 0.01452 -0.25125 145 2PZ -0.00930 0.06543 -0.01282 0.04210 0.01462 146 3S -0.19264 -0.34633 0.06068 0.06960 0.05121 147 3PX 0.19149 0.18426 -0.04271 -0.13069 -0.05492 148 3PY 0.23743 0.07143 -0.28812 -0.10865 0.39908 149 3PZ -0.02308 -0.12339 0.02433 -0.00702 -0.05394 150 4XX 0.00735 0.01356 -0.03879 0.01961 -0.04630 151 4YY -0.00936 0.00495 0.05278 -0.02025 -0.05077 152 4ZZ 0.01739 -0.00262 -0.02766 0.01761 -0.07009 153 4XY 0.00425 -0.01201 0.00862 -0.01313 0.03204 154 4XZ 0.00897 -0.00593 -0.03340 0.01094 -0.00842 155 4YZ 0.00156 -0.00200 0.02140 -0.03224 0.02326 156 20 O 1S 0.00996 -0.00557 -0.00924 0.00025 0.00242 157 2S 0.00921 -0.02053 -0.00946 -0.00182 -0.15002 158 2PX -0.07525 0.04769 0.06960 0.05162 -0.05024 159 2PY 0.06813 -0.02024 -0.09574 -0.01538 0.25178 160 2PZ -0.01101 -0.06491 -0.01350 0.04268 0.01499 161 3S -0.18872 0.34962 0.06274 0.06835 0.05085 162 3PX 0.18909 -0.18748 -0.04363 -0.13080 -0.05369 163 3PY -0.23725 0.07368 0.29043 0.10965 -0.39978 164 3PZ -0.02079 0.12361 0.02651 -0.00728 -0.05428 165 4XX 0.00706 -0.01328 -0.03887 0.01980 -0.04665 166 4YY -0.00930 -0.00524 0.05311 -0.02032 -0.05044 167 4ZZ 0.01749 0.00253 -0.02723 0.01829 -0.07043 168 4XY -0.00447 -0.01190 -0.00873 0.01306 -0.03209 169 4XZ 0.00912 0.00600 -0.03325 0.01124 -0.00856 170 4YZ -0.00166 -0.00177 -0.02099 0.03211 -0.02322 171 21 C 1S 0.00681 -0.00007 -0.00221 -0.01055 0.00336 172 2S -0.04683 0.00103 -0.11446 0.21262 -1.01519 173 2PX 0.11451 -0.00179 0.08564 -0.10827 -0.47459 174 2PY -0.00028 -0.03496 0.00008 -0.00038 0.00034 175 2PZ -0.17651 0.00290 -0.15818 0.30148 -0.21236 176 3S 0.16727 -0.00255 0.13757 -0.52294 2.70544 177 3PX -0.42687 0.00610 -0.14541 0.28741 0.61389 178 3PY 0.00107 0.09215 -0.00047 0.00087 0.00067 179 3PZ 0.39329 -0.00829 0.64441 -0.75412 0.03766 180 4XX 0.00320 -0.00015 0.02165 0.01574 -0.03135 181 4YY 0.00446 0.00030 -0.06014 0.05549 -0.06218 182 4ZZ 0.00932 -0.00018 0.00445 -0.06336 0.01709 183 4XY 0.00025 0.01831 -0.00005 0.00003 0.00007 184 4XZ -0.02392 0.00006 0.04534 -0.00569 -0.02946 185 4YZ -0.00026 -0.02789 -0.00046 0.00018 -0.00018 186 22 H 1S 0.10953 -0.00104 -0.00139 -0.33015 0.43097 187 2S -0.45668 0.00805 -0.48764 1.07855 -0.98193 188 23 H 1S 0.03041 -0.00090 0.05114 -0.01869 0.36332 189 2S 0.25996 -0.00407 0.16487 -0.22831 -1.29727 101 102 103 104 105 V V V V V Eigenvalues -- 0.92471 0.94192 0.95260 1.00791 1.01480 1 1 C 1S 0.00615 0.00452 -0.00414 -0.00938 0.00974 2 2S -0.45003 -0.22781 0.22248 -0.49615 0.25370 3 2PX 0.05490 0.13609 0.04173 0.14353 0.06021 4 2PY 0.07498 0.07122 -0.19891 -0.29693 -0.14754 5 2PZ 0.04980 0.16689 0.07937 0.15979 -0.05901 6 3S 1.48259 0.01656 -0.57689 2.01786 -0.78088 7 3PX -0.02346 -0.24019 -0.76108 -1.36380 0.07957 8 3PY -0.67983 0.28171 1.82216 2.51624 0.73092 9 3PZ 0.05831 -0.24741 -0.76024 -1.29086 0.33493 10 4XX -0.00796 -0.00736 -0.00476 -0.01869 0.04209 11 4YY -0.02145 -0.04766 0.03003 0.03061 -0.00412 12 4ZZ -0.02804 0.02232 -0.00775 -0.06380 0.00088 13 4XY -0.01174 0.03718 0.01107 -0.01131 -0.01927 14 4XZ 0.00521 0.04266 -0.02155 -0.06799 0.02099 15 4YZ -0.00699 0.07838 0.00882 -0.03100 0.04078 16 2 C 1S -0.00747 0.00123 0.01236 -0.00962 0.00329 17 2S -0.16180 -0.51778 -0.19424 -0.33686 0.24466 18 2PX -0.23858 0.01652 0.20578 -0.01789 0.05621 19 2PY 0.03746 0.43541 0.19150 0.14554 -0.03449 20 2PZ -0.11029 0.02273 0.14917 0.11448 0.01656 21 3S 0.39473 1.35537 1.48367 2.06460 -0.51120 22 3PX 1.12609 -0.21577 -1.31489 -0.89665 -0.30109 23 3PY -0.15139 -0.93467 -0.39190 -0.39025 -0.48459 24 3PZ 0.95356 -0.49019 -1.22462 -0.65193 -0.39625 25 4XX -0.03352 -0.05539 -0.00244 0.03690 0.02458 26 4YY -0.03849 0.01047 0.01557 -0.07432 -0.06864 27 4ZZ 0.04668 -0.02527 -0.00250 0.00902 0.07999 28 4XY -0.01976 -0.02988 0.01630 0.05357 -0.02306 29 4XZ -0.04496 -0.02735 0.06772 0.01932 -0.03568 30 4YZ 0.01815 -0.00467 -0.00375 -0.03435 -0.04195 31 3 C 1S 0.00752 0.00131 -0.01238 0.00950 0.00376 32 2S 0.16340 -0.51813 0.19455 0.32473 0.25842 33 2PX 0.23820 0.01705 -0.20518 0.01716 0.05746 34 2PY 0.03647 -0.43633 0.19352 0.14303 0.03926 35 2PZ 0.11026 0.02129 -0.14837 -0.11348 0.01254 36 3S -0.40108 1.36144 -1.48253 -2.02958 -0.58972 37 3PX -1.12404 -0.22256 1.31361 0.90069 -0.27061 38 3PY -0.14631 0.93840 -0.40055 -0.40496 0.47353 39 3PZ -0.95089 -0.48741 1.22112 0.65466 -0.36940 40 4XX 0.03345 -0.05488 0.00253 -0.03729 0.02358 41 4YY 0.03853 0.01046 -0.01564 0.07596 -0.06614 42 4ZZ -0.04670 -0.02547 0.00256 -0.01186 0.07983 43 4XY -0.02003 0.02981 0.01647 0.05297 0.02477 44 4XZ 0.04524 -0.02703 -0.06765 -0.01782 -0.03610 45 4YZ 0.01802 0.00511 -0.00357 -0.03495 0.04037 46 4 C 1S -0.00618 0.00450 0.00415 0.00921 0.01010 47 2S 0.45100 -0.22585 -0.22196 0.49269 0.27020 48 2PX -0.05562 0.13653 -0.04243 -0.14550 0.05586 49 2PY 0.07502 -0.07160 -0.19797 -0.29972 0.13777 50 2PZ -0.05086 0.16689 -0.07993 -0.15755 -0.06466 51 3S -1.48013 0.01196 0.57275 -2.00966 -0.84640 52 3PX 0.02394 -0.24342 0.76529 1.36353 0.12693 53 3PY -0.67704 -0.28618 1.81623 2.52422 -0.64573 54 3PZ -0.05727 -0.25230 0.76414 1.28248 0.37997 55 4XX 0.00797 -0.00741 0.00480 0.01742 0.04281 56 4YY 0.02181 -0.04706 -0.03013 -0.02982 -0.00501 57 4ZZ 0.02786 0.02201 0.00787 0.06363 0.00287 58 4XY -0.01141 -0.03750 0.01088 -0.01266 0.01859 59 4XZ -0.00550 0.04232 0.02163 0.06751 0.02334 60 4YZ -0.00635 -0.07862 0.00849 -0.03035 -0.04189 61 5 H 1S 0.06119 0.32990 -0.09199 -0.25370 0.23709 62 2S -0.52811 -0.54486 0.22389 -0.28589 0.35042 63 6 H 1S -0.06356 0.32938 0.09219 0.24713 0.24598 64 2S 0.53200 -0.54391 -0.22340 0.27599 0.36098 65 7 C 1S 0.00865 -0.01066 -0.00785 -0.01358 -0.01243 66 2S 0.00140 0.16317 0.06026 -0.60556 -0.12565 67 2PX -0.01644 -0.14083 -0.00381 0.05417 0.01386 68 2PY -0.28202 -0.13204 0.08278 -0.01249 -0.08153 69 2PZ -0.04477 -0.23316 -0.03947 0.13569 -0.05563 70 3S -0.25454 -0.58590 0.24462 1.57367 0.14866 71 3PX -0.31914 0.19673 0.34691 -0.31662 -0.24551 72 3PY 0.56659 0.38039 0.00000 0.10825 0.04008 73 3PZ -0.81176 0.44138 0.62951 -0.84024 0.06106 74 4XX 0.01271 0.02876 0.01729 -0.02204 0.02948 75 4YY 0.02513 0.00545 0.00027 -0.01289 -0.02374 76 4ZZ -0.04093 -0.02373 0.00784 -0.05359 -0.02409 77 4XY -0.00180 0.05138 -0.00228 -0.00117 0.06828 78 4XZ -0.04874 -0.01067 0.02578 -0.04923 0.03720 79 4YZ -0.04562 -0.06061 0.01961 -0.01476 -0.02866 80 8 H 1S -0.42261 -0.22761 0.12609 -0.14307 -0.16588 81 2S 0.26422 0.72144 0.14930 -0.66914 0.09393 82 9 C 1S -0.00866 -0.01074 0.00794 0.01403 -0.01202 83 2S -0.00311 0.16363 -0.05988 0.60971 -0.10558 84 2PX 0.01699 -0.13980 0.00376 -0.05352 0.01278 85 2PY -0.28303 0.13086 0.08274 -0.01423 0.08129 86 2PZ 0.04587 -0.23322 0.03946 -0.13450 -0.05865 87 3S 0.26176 -0.59139 -0.24737 -1.57811 0.10176 88 3PX 0.31826 0.19285 -0.34649 0.32364 -0.23813 89 3PY 0.56601 -0.37385 0.00191 0.10544 -0.03893 90 3PZ 0.81206 0.44255 -0.63053 0.84033 0.08743 91 4XX -0.01295 0.02868 -0.01724 0.02117 0.03037 92 4YY -0.02514 0.00480 -0.00027 0.01350 -0.02342 93 4ZZ 0.04113 -0.02333 -0.00773 0.05471 -0.02209 94 4XY -0.00122 -0.05137 -0.00249 0.00090 -0.06862 95 4XZ 0.04877 -0.01065 -0.02588 0.04809 0.03894 96 4YZ -0.04657 0.06060 0.01981 -0.01556 0.02811 97 10 H 1S 0.42458 -0.22757 -0.12600 0.14858 -0.16104 98 2S -0.26987 0.72031 -0.14863 0.66695 0.11590 99 11 H 1S 0.02147 0.25939 -0.11422 0.16794 -0.34040 100 2S 0.13204 -1.14614 0.53722 0.20739 0.21799 101 12 H 1S -0.02074 0.25964 0.11332 -0.15726 -0.34635 102 2S -0.13193 -1.14490 -0.53479 -0.21932 0.20919 103 13 C 1S 0.01919 -0.01809 0.02019 -0.00041 -0.00228 104 2S -0.42396 -0.10773 -0.49780 0.30355 -0.57689 105 2PX 0.12186 0.03515 -0.11877 0.09942 -0.02567 106 2PY -0.22536 -0.03144 -0.09205 0.07107 -0.12451 107 2PZ -0.17080 -0.11706 -0.18749 0.11896 -0.32106 108 3S 1.16017 0.53994 0.65623 -1.17659 1.75354 109 3PX -0.16373 -0.16576 -0.03617 -0.75657 0.04899 110 3PY 1.11717 0.10387 -0.31740 0.10576 0.31039 111 3PZ -0.22260 0.01869 0.65832 -0.10198 0.24586 112 4XX -0.01745 -0.02489 0.06824 0.02706 0.06619 113 4YY -0.03724 0.00601 -0.02726 0.01504 -0.07469 114 4ZZ 0.02074 -0.01746 -0.09609 -0.01086 -0.07256 115 4XY -0.01489 -0.05047 0.02365 0.02117 -0.00464 116 4XZ -0.07146 0.00031 0.01721 0.06486 0.00851 117 4YZ 0.01133 -0.00857 0.01042 0.00018 -0.03743 118 14 H 1S 0.05028 -0.18948 0.52610 0.06348 0.33129 119 2S -0.20963 0.20836 -0.76844 0.44003 -0.91418 120 15 H 1S 0.46261 -0.06620 0.20170 -0.29422 0.18085 121 2S -0.94297 -0.21338 -0.43633 0.30563 -0.58930 122 16 C 1S -0.01910 -0.01817 -0.02022 0.00043 -0.00231 123 2S 0.42498 -0.10446 0.49833 -0.28247 -0.58538 124 2PX -0.12117 0.03662 0.11904 -0.09693 -0.02915 125 2PY -0.22569 0.03074 -0.09296 0.06649 0.12763 126 2PZ 0.17019 -0.11543 0.18765 -0.10809 -0.32358 127 3S -1.16439 0.53056 -0.65558 1.11651 1.78802 128 3PX 0.16438 -0.17433 0.03445 0.75020 0.07177 129 3PY 1.11795 -0.10291 -0.31668 0.11585 -0.30813 130 3PZ 0.22552 0.01623 -0.65951 0.09197 0.24686 131 4XX 0.01774 -0.02448 -0.06839 -0.02941 0.06547 132 4YY 0.03714 0.00602 0.02732 -0.01235 -0.07525 133 4ZZ -0.02073 -0.01754 0.09625 0.01345 -0.07218 134 4XY -0.01515 0.05041 0.02391 0.02138 0.00505 135 4XZ 0.07137 0.00116 -0.01672 -0.06531 0.00646 136 4YZ 0.01135 0.00872 0.01020 -0.00054 0.03746 137 17 H 1S -0.04961 -0.18947 -0.52672 -0.07609 0.32942 138 2S 0.21127 0.21396 0.76886 -0.40268 -0.92719 139 18 H 1S -0.46159 -0.06940 -0.20264 0.28742 0.18876 140 2S 0.94257 -0.20946 0.43708 -0.28665 -0.59673 141 19 O 1S 0.00971 -0.00106 -0.00845 0.00959 -0.00018 142 2S 0.03826 0.00690 0.09362 0.10351 -0.08224 143 2PX -0.10108 0.03385 -0.06407 -0.07433 -0.01725 144 2PY 0.02734 0.09740 0.05973 -0.03185 0.11050 145 2PZ -0.02712 0.06138 0.20974 -0.01832 0.03472 146 3S -0.46680 -0.02246 0.06014 -0.29072 -0.02373 147 3PX 0.38671 -0.02277 -0.15148 0.20325 0.01255 148 3PY 0.00730 -0.08335 -0.12037 0.07933 -0.02749 149 3PZ 0.16215 -0.11030 -0.32913 0.00066 -0.10675 150 4XX 0.00496 0.00456 0.06650 0.05027 -0.03720 151 4YY 0.04256 0.01494 0.00041 0.06199 -0.00864 152 4ZZ -0.01308 0.00061 -0.00533 -0.00490 -0.02566 153 4XY 0.02549 -0.00478 -0.00501 0.01266 0.05423 154 4XZ -0.02068 -0.02557 0.01319 0.02345 -0.00856 155 4YZ -0.00337 0.01577 0.00367 0.01689 0.00635 156 20 O 1S -0.00967 -0.00107 0.00842 -0.00954 -0.00048 157 2S -0.03855 0.00720 -0.09349 -0.10008 -0.08378 158 2PX 0.10010 0.03358 0.06521 0.07386 -0.01417 159 2PY 0.02879 -0.09727 0.05978 -0.02865 -0.11323 160 2PZ 0.02675 0.06113 -0.20997 0.01548 0.03523 161 3S 0.46589 -0.02274 -0.05904 0.29003 -0.01902 162 3PX -0.38540 -0.02315 0.14985 -0.20158 0.00435 163 3PY 0.00582 0.08265 -0.12031 0.07902 0.03306 164 3PZ -0.16129 -0.11021 0.32924 0.00548 -0.10748 165 4XX -0.00506 0.00469 -0.06641 -0.04849 -0.03822 166 4YY -0.04278 0.01503 -0.00029 -0.06173 -0.01036 167 4ZZ 0.01292 0.00060 0.00536 0.00590 -0.02476 168 4XY 0.02519 0.00504 -0.00469 0.01444 -0.05350 169 4XZ 0.02086 -0.02549 -0.01327 -0.02309 -0.00965 170 4YZ -0.00362 -0.01568 0.00358 0.01652 -0.00560 171 21 C 1S 0.00001 0.00457 0.00001 0.00049 -0.03030 172 2S -0.00152 -0.10954 0.00131 0.00625 -0.43761 173 2PX -0.00095 0.07307 0.00041 -0.00265 0.13479 174 2PY 0.02950 -0.00016 -0.10230 0.03281 0.00085 175 2PZ -0.00059 -0.02547 0.00014 -0.00165 0.08061 176 3S 0.00447 0.16686 -0.00350 -0.01068 0.76980 177 3PX 0.00035 0.10490 0.00005 0.00668 -0.32778 178 3PY -0.21920 -0.00048 0.43400 -0.08726 -0.00275 179 3PZ -0.00029 0.25800 0.00035 0.00187 -0.10740 180 4XX -0.00005 -0.00070 0.00003 -0.00098 0.04196 181 4YY -0.00003 -0.04734 0.00015 0.00066 -0.04975 182 4ZZ 0.00002 0.03777 -0.00006 0.00148 -0.07614 183 4XY 0.02734 0.00000 0.05050 0.02425 0.00023 184 4XZ -0.00013 0.02596 0.00017 -0.00068 0.02781 185 4YZ -0.00001 -0.00014 -0.04488 -0.02225 -0.00041 186 22 H 1S 0.00097 0.10792 -0.00031 0.00650 -0.30400 187 2S -0.00200 -0.38807 0.00139 -0.00845 0.33595 188 23 H 1S 0.00090 -0.08659 -0.00048 0.00033 -0.02810 189 2S -0.00205 0.03196 0.00142 0.00079 -0.10402 106 107 108 109 110 V V V V V Eigenvalues -- 1.02674 1.03800 1.09769 1.09868 1.12962 1 1 C 1S -0.00249 -0.01827 -0.00251 0.00465 -0.02518 2 2S -0.25258 -0.55213 -0.05506 0.21110 -0.62194 3 2PX 0.02859 0.00382 -0.02241 0.01742 -0.07833 4 2PY -0.04484 0.22296 -0.00886 -0.01966 0.03563 5 2PZ 0.00495 0.09246 -0.03696 0.09702 -0.03449 6 3S 1.02761 2.14638 -0.15873 -1.19827 1.78886 7 3PX -0.13490 0.11922 0.20245 -0.44659 0.45760 8 3PY 0.16752 -1.02804 -0.25157 0.18747 -0.44184 9 3PZ 0.03831 -0.06999 0.20995 -0.50787 0.22596 10 4XX 0.00753 -0.01713 0.00389 -0.03465 -0.08167 11 4YY 0.00110 -0.03934 -0.00589 0.04460 -0.07592 12 4ZZ -0.03317 -0.02921 -0.00615 0.02079 0.07993 13 4XY -0.00569 -0.02101 0.00472 0.04783 -0.05983 14 4XZ -0.00885 -0.01827 -0.00355 0.00891 -0.02500 15 4YZ -0.00994 -0.05505 0.01281 0.02337 0.00786 16 2 C 1S 0.00967 -0.00005 -0.00716 -0.02574 0.00020 17 2S 0.25228 0.19068 0.11900 -0.68582 0.33541 18 2PX -0.06463 -0.11051 0.14557 0.03820 -0.03367 19 2PY -0.03129 0.11381 -0.05703 -0.03816 -0.08648 20 2PZ 0.04155 -0.08379 -0.03039 0.07938 -0.12500 21 3S -0.81389 -0.93522 -0.29451 2.04631 -1.53061 22 3PX 0.13244 0.80939 -0.07144 -0.34883 0.46023 23 3PY -0.06234 0.21914 0.41053 0.50916 0.02608 24 3PZ -0.03779 0.69258 0.07637 -0.48195 0.47671 25 4XX -0.01240 -0.02369 -0.03350 0.00591 -0.00675 26 4YY 0.02070 0.06609 0.03584 -0.00917 0.02780 27 4ZZ 0.01899 -0.03843 0.00764 -0.07850 0.00236 28 4XY 0.01275 0.00270 -0.01194 0.00345 -0.05851 29 4XZ 0.00735 0.00397 -0.02653 -0.00496 -0.03522 30 4YZ 0.00139 0.01909 0.00599 0.00751 0.06137 31 3 C 1S -0.00967 0.00003 0.01124 -0.02437 0.00024 32 2S -0.25227 0.19037 -0.00447 -0.69463 0.33422 33 2PX 0.06506 -0.11096 -0.14996 0.01447 -0.03238 34 2PY -0.03053 -0.11156 -0.06137 0.02644 0.08848 35 2PZ -0.04176 -0.08404 0.01707 0.08321 -0.12423 36 3S 0.81556 -0.94315 -0.05168 2.07161 -1.53261 37 3PX -0.13552 0.81505 0.12563 -0.33632 0.46180 38 3PY -0.06173 -0.22719 0.48876 -0.42773 -0.03120 39 3PZ 0.03630 0.69116 -0.00032 -0.49259 0.47316 40 4XX 0.01293 -0.02406 0.03173 0.01134 -0.00647 41 4YY -0.02118 0.06640 -0.03383 -0.01514 0.02770 42 4ZZ -0.01873 -0.03849 0.00533 -0.07851 0.00217 43 4XY 0.01271 -0.00220 -0.01099 -0.00551 0.05903 44 4XZ -0.00761 0.00365 0.02689 -0.00029 -0.03586 45 4YZ 0.00151 -0.01872 0.00641 -0.00643 -0.06110 46 4 C 1S 0.00255 -0.01821 0.00168 0.00491 -0.02508 47 2S 0.25485 -0.54895 0.01767 0.21428 -0.61740 48 2PX -0.02858 0.00261 0.01863 0.02147 -0.07843 49 2PY -0.04367 -0.22427 -0.01169 0.01808 -0.03567 50 2PZ -0.00588 0.09163 0.02065 0.10251 -0.03511 51 3S -1.03552 2.13209 0.35184 -1.14212 1.77226 52 3PX 0.13546 0.12864 -0.12538 -0.48182 0.46514 53 3PY 0.16293 1.04008 -0.21857 -0.23366 0.44431 54 3PZ -0.03644 -0.06034 -0.12373 -0.54277 0.23605 55 4XX -0.00748 -0.01693 0.00145 -0.03512 -0.08135 56 4YY -0.00089 -0.03977 -0.00192 0.04526 -0.07610 57 4ZZ 0.03327 -0.02865 0.00333 0.02116 0.08035 58 4XY -0.00582 0.02083 0.01283 -0.04587 0.05954 59 4XZ 0.00891 -0.01783 0.00218 0.00907 -0.02440 60 4YZ -0.01008 0.05475 0.01577 -0.02071 -0.00870 61 5 H 1S -0.06981 -0.13434 0.04240 -0.04880 -0.05504 62 2S -0.12541 -0.55014 0.05538 -0.14042 -0.18158 63 6 H 1S 0.07053 -0.13218 -0.03279 -0.05720 -0.05126 64 2S 0.12844 -0.54827 -0.03188 -0.15052 -0.17738 65 7 C 1S 0.00363 0.00027 0.00227 0.01979 0.01891 66 2S -0.10591 0.09468 0.19251 0.00864 0.48942 67 2PX 0.16811 -0.11438 -0.06439 0.05904 -0.18735 68 2PY -0.16044 -0.06688 -0.02350 0.03225 0.08215 69 2PZ 0.06619 -0.07253 0.10522 0.05676 0.08365 70 3S 1.31909 -0.28440 -0.65423 0.16791 -0.30589 71 3PX -0.36996 0.19902 0.06244 0.36198 0.26065 72 3PY 1.15668 0.21295 -0.40688 -0.10771 -0.44683 73 3PZ 0.13599 0.17182 -0.75486 -0.09676 -0.20652 74 4XX 0.01162 0.01598 0.05475 0.00809 0.00644 75 4YY 0.01439 -0.00518 -0.00118 -0.01650 0.07676 76 4ZZ 0.01797 0.00372 -0.03357 0.06676 -0.02245 77 4XY 0.00665 -0.03961 -0.02016 0.00957 -0.04614 78 4XZ 0.07733 0.00548 0.00808 0.00554 0.00657 79 4YZ 0.00784 0.07067 0.00349 -0.08447 -0.04799 80 8 H 1S 0.08347 0.05097 -0.20433 0.08939 -0.07555 81 2S 0.11936 0.16612 -0.15908 -0.12040 -0.02099 82 9 C 1S -0.00360 0.00040 -0.00544 0.01916 0.01889 83 2S 0.10528 0.09585 -0.19081 -0.02050 0.48618 84 2PX -0.16794 -0.11442 0.05365 0.06831 -0.18702 85 2PY -0.16018 0.06755 -0.01827 -0.03622 -0.08057 86 2PZ -0.06645 -0.07333 -0.11338 0.03928 0.08369 87 3S -1.31808 -0.28995 0.62069 0.26169 -0.28627 88 3PX 0.36973 0.20162 -0.12048 0.34493 0.26649 89 3PY 1.15763 -0.21359 -0.41896 0.04403 0.43578 90 3PZ -0.13251 0.17563 0.75882 0.02071 -0.20384 91 4XX -0.01145 0.01599 -0.05620 -0.00108 0.00693 92 4YY -0.01449 -0.00471 0.00427 -0.01664 0.07647 93 4ZZ -0.01801 0.00341 0.02269 0.07187 -0.02221 94 4XY 0.00636 0.03962 -0.01814 -0.01273 0.04601 95 4XZ -0.07717 0.00551 -0.00870 0.00433 0.00691 96 4YZ 0.00843 -0.07076 -0.00999 0.08353 0.04860 97 10 H 1S -0.08407 0.05211 0.18669 0.12001 -0.07578 98 2S -0.11969 0.16852 0.17496 -0.09533 -0.01870 99 11 H 1S -0.03841 0.25939 -0.06971 -0.03125 -0.03710 100 2S -0.14723 -0.01138 -0.17634 -0.18666 0.27819 101 12 H 1S 0.03624 0.25836 0.07236 -0.01790 -0.03647 102 2S 0.14895 -0.01309 0.20581 -0.15333 0.27558 103 13 C 1S -0.01045 0.00334 -0.00523 -0.01436 -0.01370 104 2S -0.05291 -0.16611 0.24481 -0.39640 -0.24086 105 2PX 0.06253 0.03622 0.01900 0.04333 -0.15490 106 2PY -0.02176 -0.20251 0.11659 -0.06893 0.02291 107 2PZ -0.04092 -0.16976 0.12574 -0.06807 0.05523 108 3S 0.10994 0.45790 -0.44313 0.90939 0.43891 109 3PX -0.05164 -0.07541 -0.29068 0.03917 0.39176 110 3PY -0.02585 0.35277 -0.58861 0.29233 0.04141 111 3PZ 0.29396 0.55962 -0.39990 0.41082 -0.11005 112 4XX -0.00876 -0.01501 -0.02344 -0.02250 -0.01856 113 4YY 0.00103 -0.00600 0.02180 -0.03597 -0.02886 114 4ZZ -0.01492 0.00178 0.02723 -0.00730 -0.00068 115 4XY -0.00782 0.12286 -0.01526 0.08642 -0.01236 116 4XZ -0.00996 0.01883 -0.03893 0.00912 0.04591 117 4YZ 0.00349 0.02610 -0.02452 0.05013 0.03238 118 14 H 1S -0.08282 0.31245 -0.26233 0.13108 -0.06020 119 2S -0.00063 -0.82794 0.90432 -0.65706 -0.37504 120 15 H 1S -0.02236 -0.01798 -0.08085 -0.09293 -0.01313 121 2S -0.19181 -0.32449 0.31241 -0.32718 0.14732 122 16 C 1S 0.01044 0.00339 0.00721 -0.01340 -0.01349 123 2S 0.05145 -0.16724 -0.18251 -0.43087 -0.23730 124 2PX -0.06292 0.03514 -0.02675 0.03986 -0.15535 125 2PY -0.02181 0.20320 0.10433 0.08659 -0.02326 126 2PZ 0.04027 -0.16960 -0.11291 -0.08725 0.05698 127 3S -0.10607 0.46268 0.30639 0.96596 0.42607 128 3PX 0.05282 -0.06558 0.28269 0.08452 0.39396 129 3PY -0.02526 -0.35144 -0.53820 -0.38732 -0.03969 130 3PZ -0.29369 0.55906 0.32404 0.47185 -0.11714 131 4XX 0.00910 -0.01564 0.02653 -0.01857 -0.01852 132 4YY -0.00127 -0.00559 -0.01616 -0.03855 -0.02862 133 4ZZ 0.01465 0.00198 -0.02590 -0.01202 -0.00047 134 4XY -0.00773 -0.12283 -0.00118 -0.08789 0.01221 135 4XZ 0.00995 0.01797 0.03729 0.01502 0.04536 136 4YZ 0.00349 -0.02612 -0.01612 -0.05366 -0.03245 137 17 H 1S 0.08368 0.31159 0.23695 0.17115 -0.06098 138 2S -0.00236 -0.83156 -0.79121 -0.79441 -0.36974 139 18 H 1S 0.02296 -0.01549 0.09425 -0.07989 -0.01167 140 2S 0.19096 -0.32469 -0.25616 -0.37429 0.15182 141 19 O 1S 0.00651 -0.00102 -0.00674 0.00814 0.01165 142 2S 0.48356 -0.11434 -0.04217 0.11740 0.20576 143 2PX 0.26366 -0.04826 -0.29484 -0.02831 -0.07055 144 2PY 0.38995 -0.09106 0.25605 -0.04708 0.24258 145 2PZ -0.03658 0.03873 0.40422 -0.44297 -0.13698 146 3S -1.15127 0.13233 0.04451 -0.39176 -0.65596 147 3PX -0.48082 0.17627 0.52069 0.15047 0.04632 148 3PY -0.65267 0.21259 -0.38713 0.11321 -0.36127 149 3PZ -0.00646 -0.11556 -0.59285 0.80065 0.24269 150 4XX 0.14241 -0.08168 0.08346 0.09144 0.14051 151 4YY 0.09068 -0.02068 -0.06305 -0.01569 -0.07319 152 4ZZ 0.21457 -0.01041 -0.05743 0.01248 0.13481 153 4XY -0.02101 0.03927 -0.01963 -0.02923 -0.02818 154 4XZ 0.00780 0.00226 -0.08696 0.01807 0.01051 155 4YZ -0.01562 -0.05170 0.00196 0.02526 0.00399 156 20 O 1S -0.00652 -0.00109 0.00538 0.00920 0.01161 157 2S -0.48353 -0.11621 0.02306 0.12389 0.20610 158 2PX -0.26297 -0.04779 0.29744 0.01933 -0.07083 159 2PY 0.38958 0.09219 0.24509 0.08873 -0.24306 160 2PZ 0.03728 0.03842 -0.32788 -0.50216 -0.13473 161 3S 1.15084 0.13741 0.01725 -0.39903 -0.65454 162 3PX 0.47974 0.17500 -0.54214 0.06640 0.04485 163 3PY -0.65281 -0.21404 -0.36359 -0.17678 0.36295 164 3PZ 0.00519 -0.11537 0.45698 0.88632 0.23782 165 4XX -0.14241 -0.08261 -0.09634 0.07721 0.14110 166 4YY -0.09052 -0.02133 0.06451 -0.00499 -0.07323 167 4ZZ -0.21475 -0.01056 0.05462 0.02187 0.13456 168 4XY -0.02092 -0.03934 -0.02394 0.02554 0.02810 169 4XZ -0.00789 0.00218 0.08262 0.03183 0.01050 170 4YZ -0.01532 0.05175 0.00591 -0.02473 -0.00471 171 21 C 1S -0.00006 0.00954 -0.00058 0.00543 -0.05019 172 2S -0.00078 0.43217 -0.02414 0.26897 -0.79099 173 2PX -0.00001 0.32624 -0.00398 0.04162 -0.05855 174 2PY -0.24171 -0.00045 0.00024 0.00009 0.00016 175 2PZ -0.00034 0.02873 0.00122 -0.00707 0.00439 176 3S 0.00139 -1.30907 0.08619 -0.99607 1.58599 177 3PX 0.00020 -0.97077 0.01292 -0.12561 0.13941 178 3PY 0.77936 0.00101 -0.23786 -0.01790 -0.00161 179 3PZ 0.00089 0.06957 0.03983 -0.53440 -0.08560 180 4XX -0.00009 0.13080 0.00535 -0.06989 -0.13469 181 4YY -0.00039 0.04459 -0.00444 0.05691 0.00495 182 4ZZ 0.00028 -0.10770 -0.00068 0.00510 -0.05268 183 4XY 0.00881 0.00017 0.14786 0.01218 0.00018 184 4XZ 0.00006 0.01374 0.00812 -0.09846 -0.16498 185 4YZ 0.09561 0.00025 -0.10739 -0.00865 0.00060 186 22 H 1S -0.00024 -0.41348 -0.00227 0.02804 -0.08661 187 2S 0.00037 0.92586 -0.05479 0.68502 -0.27918 188 23 H 1S -0.00010 0.09516 -0.00327 0.02995 -0.05500 189 2S -0.00026 0.70916 -0.01942 0.20444 -0.49042 111 112 113 114 115 V V V V V Eigenvalues -- 1.18735 1.18870 1.22331 1.23676 1.28180 1 1 C 1S -0.00822 0.01339 -0.02455 -0.00337 0.02172 2 2S -0.14693 0.28025 -0.69287 -0.19463 0.49426 3 2PX -0.00383 0.08651 -0.08116 0.00136 0.10707 4 2PY -0.05061 0.08119 -0.07138 -0.02924 0.09017 5 2PZ -0.01943 0.06947 -0.04263 0.04852 0.08735 6 3S 0.44003 -0.33880 1.00898 0.15555 -1.10830 7 3PX 0.64630 -0.38586 0.13789 0.12601 -0.62071 8 3PY 0.49332 -0.22957 -0.58333 0.32718 -0.22136 9 3PZ 0.83698 -0.30873 -0.39352 0.12287 -0.51148 10 4XX -0.05487 0.03257 -0.07160 -0.00527 -0.02932 11 4YY 0.00848 0.04536 -0.01679 -0.01952 0.09614 12 4ZZ 0.04578 -0.05525 0.00988 0.00784 -0.03347 13 4XY 0.03141 0.00603 0.00368 -0.14339 0.04526 14 4XZ -0.01922 0.02622 -0.08586 0.01985 0.05491 15 4YZ 0.03621 -0.04150 -0.01236 0.15696 -0.05091 16 2 C 1S 0.00623 0.00116 0.01361 0.00729 0.01146 17 2S -0.49690 -0.25518 0.21144 0.24609 0.09778 18 2PX -0.04755 -0.17144 0.03874 0.03110 0.11897 19 2PY -0.23626 0.13111 -0.28547 0.07941 -0.06495 20 2PZ 0.13965 0.03665 -0.06682 0.05217 0.03647 21 3S -0.12735 0.65842 -1.30004 -1.26352 -0.11696 22 3PX 0.11762 0.24071 -0.35763 -0.23796 -0.60578 23 3PY 0.30719 -0.19023 1.82598 -0.79091 0.77216 24 3PZ -0.50745 0.02596 0.42385 -0.98305 -0.53324 25 4XX 0.04165 0.02455 0.00550 -0.09276 0.02255 26 4YY -0.05591 -0.03253 0.12978 0.02019 0.06661 27 4ZZ -0.02033 -0.01574 -0.09164 0.05560 -0.09813 28 4XY -0.03374 0.02033 0.02974 -0.00939 -0.02028 29 4XZ -0.11005 0.03389 -0.02155 0.05135 0.07375 30 4YZ 0.02768 -0.07638 0.06392 -0.00227 0.04206 31 3 C 1S -0.00552 0.00319 -0.01360 0.00698 0.01104 32 2S 0.39686 -0.39436 -0.22140 0.24397 0.10315 33 2PX -0.00838 -0.17849 -0.04256 0.03125 0.11775 34 2PY -0.26308 -0.04619 -0.28618 -0.08347 0.06034 35 2PZ -0.12484 0.07681 0.06675 0.05225 0.03299 36 3S 0.31365 0.56040 1.33102 -1.23577 -0.11176 37 3PX -0.02945 0.26249 0.36519 -0.23373 -0.58919 38 3PY 0.33699 0.05453 1.81468 0.80969 -0.76440 39 3PZ 0.51198 -0.12316 -0.40990 -0.98405 -0.52463 40 4XX -0.03202 0.03584 -0.00291 -0.09312 0.02220 41 4YY 0.04340 -0.04646 -0.13131 0.01915 0.06575 42 4ZZ 0.01482 -0.02241 0.09040 0.05643 -0.09772 43 4XY -0.03805 -0.00975 0.02930 0.00925 0.02183 44 4XZ 0.11427 -0.00227 0.02158 0.05263 0.07441 45 4YZ 0.04955 0.06285 0.06446 0.00355 -0.04389 46 4 C 1S 0.01166 0.00972 0.02501 -0.00278 0.02070 47 2S 0.22128 0.20495 0.70435 -0.18018 0.47505 48 2PX 0.02974 0.07887 0.08354 0.00229 0.10710 49 2PY -0.07413 -0.05998 -0.07393 0.02791 -0.09215 50 2PZ 0.03890 0.05893 0.04351 0.04906 0.09186 51 3S -0.50003 -0.15653 -1.02529 0.11412 -1.03394 52 3PX -0.72837 -0.16142 -0.15040 0.11791 -0.63698 53 3PY 0.55578 0.07467 -0.57622 -0.32424 0.22574 54 3PZ -0.88950 -0.03851 0.38353 0.12116 -0.54625 55 4XX 0.06190 0.01266 0.07194 -0.00303 -0.03127 56 4YY 0.00519 0.04538 0.01868 -0.01918 0.09577 57 4ZZ -0.06011 -0.03832 -0.01110 0.00662 -0.03357 58 4XY 0.02791 -0.01531 0.00090 0.14316 -0.04275 59 4XZ 0.02563 0.01726 0.08632 0.02109 0.05333 60 4YZ 0.04837 0.02855 -0.00923 -0.15711 0.05202 61 5 H 1S 0.32084 -0.07550 -0.24853 0.10222 -0.09110 62 2S 0.32757 -0.16067 -0.31436 -0.04244 -0.22220 63 6 H 1S -0.33148 0.02286 0.24624 0.10444 -0.10510 64 2S -0.36329 -0.05667 0.31203 -0.03922 -0.24524 65 7 C 1S 0.00116 0.00527 0.00350 -0.00483 -0.00778 66 2S -0.65796 -0.13195 0.02966 0.08191 -0.15975 67 2PX 0.14326 0.13935 0.01475 -0.00796 0.10648 68 2PY -0.10814 0.08023 0.10984 -0.05901 0.10872 69 2PZ -0.10685 0.09205 -0.10775 0.10761 0.01763 70 3S 2.52778 0.27573 -1.10471 -0.17261 0.06935 71 3PX 0.73576 -0.17265 -0.24411 0.16068 -0.61149 72 3PY 1.04497 -0.38137 -0.82721 0.36771 -0.27232 73 3PZ 0.91302 -0.10033 0.32495 0.00330 -0.39180 74 4XX 0.02684 0.05751 -0.02355 -0.12600 -0.16201 75 4YY -0.00866 -0.03666 -0.00814 0.00569 0.04614 76 4ZZ 0.01117 -0.01753 0.00604 0.09211 0.03096 77 4XY -0.00229 -0.11156 -0.03038 -0.13418 -0.04365 78 4XZ -0.02096 -0.05701 -0.03817 -0.00505 0.01859 79 4YZ 0.00439 0.00640 0.04721 0.05603 -0.03239 80 8 H 1S 0.19146 0.03428 0.10621 0.20185 -0.08995 81 2S 0.15847 -0.28420 -0.07364 -0.08867 -0.34695 82 9 C 1S 0.00066 0.00540 -0.00338 -0.00489 -0.00742 83 2S 0.58866 -0.33113 -0.03786 0.08447 -0.14822 84 2PX -0.09518 0.17798 -0.01031 -0.00867 0.09975 85 2PY -0.12876 -0.04548 0.10732 0.05957 -0.10893 86 2PZ 0.12969 0.05179 0.10872 0.11027 0.01632 87 3S -2.32450 1.02230 1.11953 -0.17017 0.05340 88 3PX -0.75379 0.05572 0.23688 0.15776 -0.57011 89 3PY 1.12157 0.05526 -0.81969 -0.37403 0.28062 90 3PZ -0.89588 0.18974 -0.32920 -0.01010 -0.36584 91 4XX -0.00687 0.06215 0.02573 -0.12527 -0.16272 92 4YY -0.00273 -0.03785 0.00703 0.00613 0.04622 93 4ZZ -0.01691 -0.01310 -0.00696 0.09099 0.03338 94 4XY 0.03186 0.10754 -0.03135 0.13428 0.04409 95 4XZ 0.00247 -0.06140 0.03730 -0.00440 0.02050 96 4YZ 0.00228 -0.00837 0.04834 -0.05566 0.03122 97 10 H 1S -0.17263 0.09354 -0.10703 0.19803 -0.08198 98 2S -0.23716 -0.22549 0.06756 -0.08946 -0.33901 99 11 H 1S -0.05118 0.04411 -0.55105 -0.09018 0.21573 100 2S -0.23020 -0.21337 -0.81214 -0.22533 0.25250 101 12 H 1S 0.06212 0.01556 0.55377 -0.08390 0.21703 102 2S 0.15527 -0.28956 0.81214 -0.21651 0.25544 103 13 C 1S 0.03375 -0.01248 -0.00836 -0.04760 -0.03665 104 2S 0.41879 -0.29458 -0.03590 -0.92639 -0.49465 105 2PX -0.05859 0.05976 -0.01272 -0.10726 0.20253 106 2PY -0.01435 0.02992 -0.03862 0.05275 -0.01867 107 2PZ 0.12621 0.04037 -0.14573 0.06627 0.04076 108 3S -1.59352 0.36376 1.16602 2.57051 1.42069 109 3PX 0.29944 -0.33483 -0.32261 0.04934 -0.33408 110 3PY -0.17954 -0.04863 -1.04127 0.36076 0.50177 111 3PZ -0.56464 0.03531 0.28159 -0.64180 -0.02573 112 4XX -0.00006 0.01777 0.01021 -0.01349 -0.09720 113 4YY 0.01707 -0.00048 0.02430 -0.08344 -0.04211 114 4ZZ 0.04213 -0.05824 -0.03028 -0.04575 0.05031 115 4XY 0.00458 0.02066 -0.01011 -0.06074 0.11277 116 4XZ -0.06792 -0.07052 0.01851 0.00182 0.01212 117 4YZ -0.03451 -0.03876 -0.07305 -0.09541 0.05706 118 14 H 1S 0.05739 -0.05474 0.11275 -0.15329 -0.16152 119 2S 0.43682 0.19497 0.06513 -0.35901 -0.07217 120 15 H 1S 0.25890 -0.09261 -0.03854 -0.15677 -0.17687 121 2S 0.41318 -0.20869 -0.08747 -0.14100 -0.38938 122 16 C 1S -0.03557 -0.00159 0.00866 -0.04790 -0.03658 123 2S -0.48228 -0.15170 0.04094 -0.93077 -0.49006 124 2PX 0.07360 0.03824 0.01535 -0.10651 0.19876 125 2PY -0.02221 -0.02349 -0.03905 -0.05340 0.01767 126 2PZ -0.10807 0.07428 0.14688 0.06698 0.04120 127 3S 1.60689 -0.12248 -1.19110 2.57861 1.41045 128 3PX -0.38622 -0.23103 0.31493 0.04917 -0.30947 129 3PY -0.14960 0.11795 -1.03671 -0.36788 -0.51178 130 3PZ 0.55310 -0.13645 -0.27911 -0.64411 -0.03995 131 4XX 0.00614 0.01670 -0.01003 -0.01370 -0.09808 132 4YY -0.01548 0.00494 -0.02289 -0.08447 -0.04131 133 4ZZ -0.05846 -0.04223 0.02960 -0.04516 0.05087 134 4XY -0.00201 -0.02073 -0.01163 0.06063 -0.11221 135 4XZ 0.04313 -0.08783 -0.02047 0.00241 0.00952 136 4YZ -0.02137 0.04924 -0.07364 0.09429 -0.05756 137 17 H 1S -0.06962 -0.03203 -0.11292 -0.15651 -0.16660 138 2S -0.35389 0.32040 -0.05549 -0.36185 -0.07409 139 18 H 1S -0.27303 -0.00905 0.03857 -0.15810 -0.17205 140 2S -0.45449 -0.07241 0.08646 -0.14298 -0.38123 141 19 O 1S 0.00639 0.01090 -0.00113 0.00907 0.00344 142 2S 0.20250 0.22294 0.02608 0.09736 -0.11739 143 2PX 0.04503 -0.41101 -0.14971 0.04242 0.23765 144 2PY -0.06688 0.12374 -0.03384 -0.21038 0.05166 145 2PZ 0.26280 0.13993 -0.11565 0.06953 0.13144 146 3S -0.00719 -0.56693 0.07592 -0.14437 -0.04499 147 3PX -0.40645 0.86495 0.30748 -0.16097 -0.66461 148 3PY 0.05759 -0.22771 0.09836 0.42894 0.03496 149 3PZ -0.63389 -0.14752 0.32869 -0.06705 -0.45659 150 4XX 0.06073 0.08746 0.01621 0.08124 0.05005 151 4YY 0.08713 -0.05883 0.00451 0.02021 -0.11178 152 4ZZ 0.04090 0.16522 -0.01536 -0.01907 0.00430 153 4XY -0.00578 0.01554 0.01171 -0.03111 -0.02122 154 4XZ 0.08318 0.02830 0.03107 0.03143 -0.04269 155 4YZ -0.02937 -0.06888 0.04995 -0.06115 -0.06781 156 20 O 1S -0.00270 0.01244 0.00112 0.00893 0.00314 157 2S -0.12302 0.27618 -0.02407 0.09376 -0.12222 158 2PX -0.17219 -0.37961 0.14105 0.04267 0.24017 159 2PY -0.10311 -0.09521 -0.03821 0.20780 -0.05011 160 2PZ -0.20732 0.21013 0.11991 0.07004 0.13730 161 3S -0.17099 -0.54366 -0.07898 -0.14039 -0.02220 162 3PX 0.65798 0.70352 -0.28992 -0.15858 -0.67784 163 3PY 0.12583 0.19404 0.10832 -0.42349 -0.03601 164 3PZ 0.55797 -0.32608 -0.33674 -0.06776 -0.47344 165 4XX -0.03087 0.10188 -0.01567 0.08091 0.04846 166 4YY -0.10120 -0.02846 -0.00607 0.01809 -0.11332 167 4ZZ 0.01309 0.17026 0.01810 -0.01959 0.00362 168 4XY -0.01057 -0.01391 0.01069 0.03080 0.02248 169 4XZ -0.07029 0.05373 -0.03073 0.03006 -0.04266 170 4YZ -0.00743 0.07300 0.05102 0.06151 0.06763 171 21 C 1S -0.00085 -0.00404 -0.00015 0.02483 -0.05849 172 2S -0.01129 -0.04789 -0.00244 0.47434 -0.90304 173 2PX -0.01131 -0.07769 0.00105 -0.27469 0.04619 174 2PY 0.04881 -0.00807 0.02971 0.00066 -0.00085 175 2PZ -0.02053 -0.12694 -0.00139 0.02766 0.04699 176 3S -0.00112 -0.04744 0.00091 -0.43303 2.59644 177 3PX -0.04725 -0.28219 -0.00672 0.42053 -0.20955 178 3PY 0.60018 -0.09189 -0.38493 0.00232 -0.00467 179 3PZ 0.11210 0.67688 0.00990 -0.43779 -0.33735 180 4XX -0.00248 -0.01543 0.00046 -0.02628 -0.03826 181 4YY 0.00998 0.06396 0.00001 0.10318 0.04404 182 4ZZ -0.01734 -0.10599 -0.00136 0.01134 -0.07017 183 4XY -0.04754 0.00795 0.03789 -0.00047 0.00047 184 4XZ -0.02929 -0.18124 -0.00165 0.02918 -0.01992 185 4YZ -0.06200 0.00987 0.00508 0.00016 0.00139 186 22 H 1S -0.00323 -0.01524 -0.00104 0.07453 -0.26860 187 2S -0.06728 -0.40021 -0.00660 0.46422 -0.14049 188 23 H 1S 0.03593 0.22591 0.00199 0.07490 -0.25256 189 2S 0.00426 0.02503 0.00269 -0.24960 -0.38289 116 117 118 119 120 V V V V V Eigenvalues -- 1.29237 1.37841 1.37966 1.42824 1.44452 1 1 C 1S 0.03258 -0.00061 0.02298 0.00377 -0.00120 2 2S 0.56109 -0.03227 0.42825 0.02399 -0.19730 3 2PX -0.02603 -0.04529 0.02868 -0.01080 -0.01616 4 2PY -0.05867 0.01485 -0.04670 -0.02487 -0.13704 5 2PZ -0.18573 -0.00197 0.11580 -0.05460 -0.11346 6 3S -2.37657 0.04367 -1.94427 -0.48332 -0.39651 7 3PX 0.63244 0.08757 -0.93799 -0.18709 0.41520 8 3PY 0.01853 -0.01045 -0.27499 0.20935 0.94887 9 3PZ 1.27607 0.00989 -0.75080 -0.08452 0.59349 10 4XX 0.05741 0.16733 0.08852 -0.01558 -0.20566 11 4YY 0.00788 -0.01804 0.00537 0.04827 -0.03736 12 4ZZ 0.00835 -0.15296 -0.05648 -0.05628 0.22131 13 4XY 0.07908 -0.03331 -0.01737 -0.00092 0.03568 14 4XZ 0.04857 -0.02563 0.01041 0.08408 -0.01962 15 4YZ 0.02861 0.05086 0.02572 0.05585 -0.08833 16 2 C 1S 0.01316 0.00253 -0.00253 -0.04329 0.01622 17 2S -0.13263 0.05049 -0.08222 -0.47732 0.25280 18 2PX 0.05960 0.02607 -0.01670 -0.04451 0.06794 19 2PY -0.17566 0.06386 -0.00351 -0.01802 0.13668 20 2PZ 0.11584 0.00002 0.04858 0.00074 0.02322 21 3S -0.39813 0.12535 0.95832 1.50390 -0.69474 22 3PX -0.66880 -0.09834 -0.05622 0.10980 -0.51648 23 3PY 0.36579 0.05719 0.22469 -0.04535 -1.02086 24 3PZ -0.30671 0.22503 -0.71809 -0.13583 -0.63730 25 4XX 0.00825 -0.11873 -0.07667 -0.01431 0.21213 26 4YY 0.05558 -0.00497 -0.01560 0.04158 -0.05548 27 4ZZ -0.03900 0.11532 0.07638 -0.09479 -0.14184 28 4XY 0.06952 0.08676 -0.01842 0.08763 0.05263 29 4XZ -0.01251 0.02087 -0.01419 0.12479 0.13174 30 4YZ -0.06209 -0.10829 -0.03505 -0.04903 0.14753 31 3 C 1S -0.01332 0.00203 0.00293 -0.04332 0.01655 32 2S 0.13448 0.04146 0.08635 -0.47541 0.25492 33 2PX -0.06254 0.02400 0.01668 -0.04294 0.06201 34 2PY -0.17860 -0.06477 -0.00320 0.01820 -0.13972 35 2PZ -0.11732 0.00117 -0.04963 -0.00041 0.02178 36 3S 0.38704 0.17303 -0.97158 1.49992 -0.71026 37 3PX 0.68423 -0.09691 0.06004 0.10679 -0.49357 38 3PY 0.39632 -0.06248 0.21058 0.04136 1.04201 39 3PZ 0.31577 0.21294 0.73095 -0.12720 -0.62495 40 4XX -0.00814 -0.12016 0.07324 -0.01497 0.20900 41 4YY -0.05761 -0.00647 0.01599 0.04206 -0.05549 42 4ZZ 0.04141 0.11731 -0.07278 -0.09445 -0.13873 43 4XY 0.06851 -0.08653 -0.01839 -0.08777 -0.05401 44 4XZ 0.01131 0.02080 0.01205 0.12475 0.13187 45 4YZ -0.06169 0.10962 -0.03220 0.04914 -0.14270 46 4 C 1S -0.03328 -0.00013 -0.02310 0.00369 -0.00077 47 2S -0.57770 -0.02247 -0.42819 0.02213 -0.19173 48 2PX 0.02295 -0.04478 -0.02913 -0.01123 -0.01652 49 2PY -0.05594 -0.01422 -0.04839 0.02483 0.13601 50 2PZ 0.18260 0.00070 -0.11476 -0.05537 -0.11328 51 3S 2.41070 -0.00348 1.95776 -0.47916 -0.40346 52 3PX -0.61021 0.06419 0.93741 -0.18246 0.41511 53 3PY 0.01182 0.01578 -0.26614 -0.20577 -0.93038 54 3PZ -1.25652 -0.01106 0.74647 -0.08286 0.60049 55 4XX -0.05725 0.16917 -0.08478 -0.01582 -0.20129 56 4YY -0.01147 -0.01781 -0.00590 0.04836 -0.03791 57 4ZZ -0.00621 -0.15447 0.05335 -0.05637 0.21735 58 4XY 0.08171 0.03314 -0.01653 0.00080 -0.03504 59 4XZ -0.04980 -0.02579 -0.01121 0.08380 -0.01785 60 4YZ 0.02651 -0.05071 0.02540 -0.05557 0.08746 61 5 H 1S 0.46906 0.01646 -0.08946 -0.01322 0.32047 62 2S 0.79568 0.03437 -0.23220 -0.00279 0.45472 63 6 H 1S -0.46416 0.01430 0.08646 -0.01322 0.32050 64 2S -0.78739 0.02827 0.22834 -0.00184 0.45405 65 7 C 1S -0.01403 -0.01345 -0.02244 0.03411 -0.02517 66 2S -0.35566 -0.26241 -0.35166 0.59315 -0.32894 67 2PX 0.19893 0.03572 0.01076 -0.10908 0.07075 68 2PY 0.00372 -0.01493 0.00182 0.02244 -0.06305 69 2PZ 0.05072 -0.13123 -0.09343 0.16217 -0.04822 70 3S 0.43515 0.33421 1.71670 -1.39597 0.72358 71 3PX -1.33885 0.10405 0.02015 -0.10511 0.07938 72 3PY 0.08008 0.02070 1.93236 0.28052 0.01392 73 3PZ -0.81457 0.27479 0.17883 -0.58097 0.33786 74 4XX 0.03647 0.05080 -0.18748 0.20754 -0.01372 75 4YY -0.01249 -0.00957 0.01599 0.09546 -0.05026 76 4ZZ -0.08999 -0.07854 0.13566 -0.30638 0.04094 77 4XY -0.00017 -0.26250 0.03142 0.06246 -0.17006 78 4XZ -0.05229 -0.14726 -0.06152 0.03800 -0.00380 79 4YZ -0.02868 0.13725 0.00096 0.10664 0.03011 80 8 H 1S -0.26962 0.00802 0.17924 0.07375 -0.03382 81 2S -0.27162 0.11969 0.29427 0.07012 0.03187 82 9 C 1S 0.01416 -0.01353 0.02213 0.03430 -0.02488 83 2S 0.36137 -0.26667 0.34561 0.59606 -0.32325 84 2PX -0.20261 0.03585 -0.01016 -0.10862 0.07022 85 2PY 0.00777 0.01593 0.00137 -0.02365 0.06479 86 2PZ -0.05169 -0.13246 0.09133 0.16278 -0.05012 87 3S -0.43934 0.35997 -1.70286 -1.41711 0.70064 88 3PX 1.35668 0.11019 -0.01648 -0.10760 0.05615 89 3PY 0.06626 -0.05466 1.93584 -0.25114 -0.04511 90 3PZ 0.82817 0.27863 -0.16557 -0.58861 0.35422 91 4XX -0.03264 0.04947 0.18821 0.20765 -0.01030 92 4YY 0.01123 -0.00843 -0.01655 0.09599 -0.04956 93 4ZZ 0.08975 -0.07818 -0.13595 -0.30722 0.03647 94 4XY -0.00064 0.26261 0.03395 -0.06208 0.16933 95 4XZ 0.05164 -0.14765 0.05929 0.03855 -0.00460 96 4YZ -0.03000 -0.13699 -0.00065 -0.10434 -0.03511 97 10 H 1S 0.27196 0.01146 -0.17919 0.07090 -0.02622 98 2S 0.28289 0.12595 -0.29324 0.06321 0.04792 99 11 H 1S -0.10750 0.10896 0.05353 -0.21089 -0.08968 100 2S -0.19266 -0.03381 -0.03965 -0.18866 -0.35416 101 12 H 1S 0.10035 0.11158 -0.04834 -0.21228 -0.08808 102 2S 0.18332 -0.03024 0.04477 -0.19056 -0.34770 103 13 C 1S -0.00849 0.02249 0.02597 -0.00527 -0.00194 104 2S -0.22234 0.31499 0.32946 -0.24781 0.18412 105 2PX 0.13452 0.12387 -0.18688 -0.10392 -0.09873 106 2PY -0.02381 -0.08123 0.04385 0.06162 -0.04269 107 2PZ -0.04274 -0.15379 0.04143 0.14953 -0.14492 108 3S 0.71812 -0.60601 -1.25117 0.03081 0.61062 109 3PX -0.93658 -0.21981 1.00437 0.32745 0.16666 110 3PY -0.56251 -0.03386 0.04020 -0.17034 0.18841 111 3PZ 0.54646 0.31901 -0.27506 -0.10536 -0.22527 112 4XX 0.02070 0.04692 -0.01792 -0.06052 -0.13044 113 4YY -0.00456 0.03411 0.00069 -0.01491 -0.00887 114 4ZZ -0.04139 -0.04795 0.06587 0.06219 0.14880 115 4XY 0.01263 -0.00407 0.03639 0.15858 0.23670 116 4XZ 0.09361 -0.02740 -0.09724 -0.12250 -0.14455 117 4YZ -0.02267 -0.14202 0.01311 0.01652 -0.09551 118 14 H 1S 0.16739 0.13691 -0.06009 -0.01134 -0.04181 119 2S 0.05735 0.11307 -0.09456 -0.23260 -0.06279 120 15 H 1S -0.19345 0.13650 0.22585 -0.01088 0.03088 121 2S -0.32118 -0.19404 0.44364 0.16971 0.05262 122 16 C 1S 0.00933 0.02272 -0.02571 -0.00558 -0.00127 123 2S 0.23407 0.31849 -0.32703 -0.25157 0.19198 124 2PX -0.14115 0.12092 0.18945 -0.10292 -0.09891 125 2PY -0.02424 0.08088 0.04490 -0.06154 0.04217 126 2PZ 0.04097 -0.15329 -0.04338 0.14896 -0.14346 127 3S -0.74436 -0.61510 1.24142 0.04776 0.57667 128 3PX 0.94461 -0.20053 -1.00911 0.31754 0.17642 129 3PY -0.55057 0.02771 0.04074 0.17211 -0.21034 130 3PZ -0.55236 0.30960 0.28262 -0.10317 -0.23275 131 4XX -0.01878 0.04573 0.02091 -0.06119 -0.13241 132 4YY 0.00557 0.03328 -0.00037 -0.01436 -0.00948 133 4ZZ 0.04054 -0.04535 -0.06883 0.06196 0.15181 134 4XY 0.01554 0.00358 0.03963 -0.15812 -0.23666 135 4XZ -0.09427 -0.02846 0.09855 -0.12202 -0.14476 136 4YZ -0.02004 0.14142 0.01486 -0.01635 0.09316 137 17 H 1S -0.16373 0.13413 0.06203 -0.01067 -0.04256 138 2S -0.05630 0.10943 0.09641 -0.23224 -0.06367 139 18 H 1S 0.19807 0.14044 -0.22448 -0.01388 0.03445 140 2S 0.33198 -0.18744 -0.44788 0.16589 0.05618 141 19 O 1S 0.00716 0.01892 -0.00563 -0.01750 0.01022 142 2S 0.12147 0.13967 0.01825 -0.16127 0.06521 143 2PX -0.10659 0.16787 -0.32912 0.05358 0.01619 144 2PY 0.08223 0.03127 0.13029 -0.04993 0.01346 145 2PZ -0.21571 -0.13251 -0.13047 0.07992 -0.01829 146 3S -0.62450 -0.74746 0.23350 0.68925 -0.31190 147 3PX 0.47693 -0.34605 0.91779 -0.47586 0.15768 148 3PY -0.13789 0.11650 -0.54054 0.10141 0.01612 149 3PZ 0.58342 0.26538 0.53954 -0.27674 0.19378 150 4XX 0.07813 0.00526 -0.10233 -0.24953 0.02493 151 4YY 0.01833 -0.06417 -0.07666 -0.00787 0.00055 152 4ZZ -0.00352 0.22131 0.17366 0.08762 0.03641 153 4XY 0.03093 -0.13776 0.10017 -0.06031 0.00092 154 4XZ -0.00960 0.02098 0.10518 0.07070 0.01989 155 4YZ 0.03312 0.03444 0.00642 0.13714 -0.03491 156 20 O 1S -0.00722 0.01870 0.00594 -0.01734 0.01106 157 2S -0.11783 0.13684 -0.01504 -0.16005 0.07993 158 2PX 0.09919 0.16377 0.32993 0.05648 0.01659 159 2PY 0.08275 -0.03370 0.12918 0.05118 -0.01104 160 2PZ 0.21312 -0.13423 0.12799 0.08261 -0.02744 161 3S 0.62510 -0.73667 -0.24631 0.68259 -0.35242 162 3PX -0.45603 -0.33419 -0.91781 -0.48476 0.16323 163 3PY -0.13436 -0.10666 -0.53824 -0.10773 -0.01984 164 3PZ -0.57228 0.27150 -0.53480 -0.28541 0.22287 165 4XX -0.07883 0.00411 0.10329 -0.25071 0.04123 166 4YY -0.01558 -0.06642 0.07620 -0.00532 0.00406 167 4ZZ 0.00343 0.22236 -0.17077 0.08745 0.02828 168 4XY 0.03001 0.13620 0.10222 0.06017 0.00863 169 4XZ 0.01083 0.02184 -0.10438 0.07025 0.02122 170 4YZ 0.03175 -0.03548 0.00706 -0.13639 0.02401 171 21 C 1S 0.00087 -0.01561 0.00002 -0.02486 0.02011 172 2S 0.01326 -0.39643 -0.00074 -0.20609 0.21114 173 2PX -0.00092 0.00522 -0.00039 0.02704 -0.03298 174 2PY -0.05661 0.00152 -0.16446 -0.00123 0.00075 175 2PZ -0.00056 0.00004 -0.00031 -0.02573 0.02504 176 3S -0.03815 1.06980 0.00074 0.87850 -0.64142 177 3PX 0.00335 0.16501 0.00161 -0.28789 0.28477 178 3PY -0.41608 0.00714 -0.87849 -0.00542 0.00312 179 3PZ 0.00391 -0.39862 -0.00353 0.01685 -0.18103 180 4XX 0.00075 -0.14213 -0.00105 -0.04635 -0.00875 181 4YY -0.00075 0.08711 -0.00018 -0.01188 0.02552 182 4ZZ 0.00094 0.04712 0.00117 0.04184 0.00779 183 4XY 0.07239 0.00005 -0.02036 0.00135 -0.01001 184 4XZ 0.00030 -0.08070 -0.00059 0.07003 -0.02167 185 4YZ 0.03537 -0.00138 0.25675 -0.00045 0.01108 186 22 H 1S 0.00380 0.01979 0.00078 -0.14623 0.11445 187 2S 0.00277 -0.08592 0.00005 -0.13294 0.19621 188 23 H 1S 0.00376 -0.16378 -0.00027 -0.04068 -0.00189 189 2S 0.00497 -0.22780 -0.00111 0.05839 -0.04856 121 122 123 124 125 V V V V V Eigenvalues -- 1.45103 1.48255 1.50280 1.51876 1.53106 1 1 C 1S 0.00631 0.00102 -0.04017 0.00238 -0.00451 2 2S 0.06957 0.18505 -0.70748 0.11355 -0.22531 3 2PX -0.00689 0.10210 -0.02678 0.06502 -0.20543 4 2PY 0.01704 0.05457 0.02126 0.02550 -0.04880 5 2PZ 0.00706 0.06291 -0.13565 0.00967 0.00981 6 3S 0.13348 -0.04096 4.77012 -0.91686 0.01641 7 3PX 0.04830 -0.19462 1.69739 -0.81287 0.26712 8 3PY -0.24558 -0.20465 2.54132 0.30946 0.32664 9 3PZ 0.21679 -0.04517 2.11946 -0.72289 0.23649 10 4XX 0.06658 -0.13360 -0.16547 -0.19790 0.22986 11 4YY -0.00868 0.00956 0.00976 0.02165 -0.07783 12 4ZZ -0.06073 0.10342 0.15062 0.17244 -0.13207 13 4XY -0.01244 0.10351 -0.03537 -0.01215 0.38135 14 4XZ 0.02932 0.02442 0.01009 -0.02114 0.06076 15 4YZ 0.00995 -0.21280 0.03462 -0.04715 -0.26355 16 2 C 1S 0.00614 0.03014 -0.00248 -0.02787 0.00344 17 2S 0.09392 0.29873 0.31401 -0.60427 0.21732 18 2PX -0.07687 0.07215 0.23134 -0.12430 0.01027 19 2PY 0.06837 -0.00323 0.09792 -0.01082 0.01350 20 2PZ -0.03107 -0.01819 0.02265 0.04704 0.00769 21 3S -0.48464 -1.16762 -2.60615 2.13735 -0.81873 22 3PX 0.43274 -0.14022 0.01876 0.04488 -0.15721 23 3PY -0.55302 0.11971 -2.20704 0.37488 -0.42388 24 3PZ 0.02803 -0.40003 -0.63669 -0.56390 -0.67368 25 4XX -0.05497 0.11980 0.01997 0.27959 -0.01871 26 4YY -0.03456 -0.07138 -0.10204 -0.09809 0.05572 27 4ZZ 0.07908 -0.02150 -0.00252 -0.18125 -0.03685 28 4XY -0.03470 -0.20293 -0.11713 -0.00816 0.04552 29 4XZ 0.00552 -0.11498 0.05234 0.00951 0.02259 30 4YZ -0.06514 0.09205 0.21916 0.11600 -0.10079 31 3 C 1S -0.00496 0.03046 0.00267 0.02761 0.00356 32 2S -0.07680 0.30787 -0.31323 0.60022 0.22549 33 2PX 0.08122 0.07430 -0.23222 0.12444 0.01385 34 2PY 0.06093 0.00162 0.09948 -0.01062 -0.01461 35 2PZ 0.03232 -0.01812 -0.02174 -0.04746 0.00741 36 3S 0.43577 -1.21605 2.59482 -2.11709 -0.85814 37 3PX -0.46153 -0.13289 -0.02156 -0.04514 -0.15599 38 3PY -0.50003 -0.08861 -2.20797 0.36509 0.44729 39 3PZ -0.06327 -0.40296 0.62464 0.57609 -0.67119 40 4XX 0.06618 0.11773 -0.01944 -0.28071 -0.02261 41 4YY 0.03166 -0.07153 0.10128 0.09714 0.05548 42 4ZZ -0.08632 -0.01991 0.00336 0.18291 -0.03364 43 4XY -0.03614 0.20348 -0.11422 -0.00737 -0.04440 44 4XZ -0.00016 -0.11452 -0.05490 -0.00880 0.02275 45 4YZ -0.07338 -0.09250 0.22041 0.11485 0.10062 46 4 C 1S -0.00638 0.00059 0.04018 -0.00229 -0.00497 47 2S -0.07876 0.17687 0.70943 -0.11216 -0.23416 48 2PX 0.00670 0.10121 0.02645 -0.06372 -0.20660 49 2PY 0.02372 -0.05491 0.02043 0.02551 0.04943 50 2PZ -0.01232 0.06216 0.13723 -0.01042 0.00904 51 3S -0.15217 0.01948 -4.76814 0.91213 0.07060 52 3PX -0.02787 -0.17141 -1.69347 0.81144 0.28963 53 3PY -0.29146 0.18578 2.55375 0.30720 -0.34728 54 3PZ -0.18620 -0.01766 -2.11346 0.71948 0.25967 55 4XX -0.07777 -0.13316 0.16678 0.19636 0.22925 56 4YY 0.00664 0.00905 -0.01006 -0.02092 -0.07750 57 4ZZ 0.07289 0.10353 -0.15136 -0.17134 -0.13185 58 4XY -0.01457 -0.10273 -0.04036 -0.00803 -0.38193 59 4XZ -0.03057 0.02523 -0.00950 0.01952 0.06029 60 4YZ 0.01580 0.21146 0.03914 -0.05169 0.26251 61 5 H 1S 0.00370 0.00760 0.40491 -0.05238 0.02341 62 2S -0.01405 -0.12045 0.85509 -0.21149 0.18398 63 6 H 1S 0.01293 0.01117 -0.40613 0.05182 0.02694 64 2S 0.03704 -0.11210 -0.85660 0.21049 0.19289 65 7 C 1S 0.00392 -0.01022 -0.00316 0.01708 -0.00123 66 2S 0.13023 -0.12144 0.39240 -0.05680 0.16953 67 2PX -0.03219 0.07707 -0.16201 0.05652 -0.11673 68 2PY -0.04939 -0.02019 -0.07166 -0.06582 -0.05182 69 2PZ -0.06272 0.00249 0.08933 0.01838 0.05212 70 3S -0.48745 0.33964 -0.92066 1.08458 -0.19650 71 3PX -0.40036 -0.11532 -0.06415 0.63723 0.31012 72 3PY 0.78801 -0.06685 0.26627 1.32148 0.18434 73 3PZ 0.32872 -0.00607 -0.44358 0.39879 0.09468 74 4XX 0.00805 0.18116 -0.10637 0.02338 -0.09355 75 4YY 0.00717 -0.04187 -0.00478 -0.00009 0.05788 76 4ZZ -0.03266 -0.13179 0.05298 0.05737 -0.00976 77 4XY 0.01567 -0.11031 0.00475 0.03062 0.06783 78 4XZ -0.02146 -0.02034 0.09551 -0.02838 0.02311 79 4YZ 0.09358 0.13754 0.02045 0.04005 -0.07230 80 8 H 1S 0.18121 -0.06759 -0.00613 0.20948 0.06889 81 2S 0.37323 -0.07415 0.05406 0.33085 0.11892 82 9 C 1S -0.00550 -0.01044 0.00332 -0.01724 -0.00127 83 2S -0.15224 -0.11758 -0.39017 0.05399 0.17552 84 2PX 0.03666 0.07447 0.16181 -0.05589 -0.11910 85 2PY -0.04579 0.02104 -0.07224 -0.06538 0.05171 86 2PZ 0.05932 0.00235 -0.08877 -0.02005 0.05309 87 3S 0.53306 0.33191 0.91691 -1.07964 -0.22317 88 3PX 0.40534 -0.11662 0.06343 -0.63739 0.30493 89 3PY 0.78740 0.05811 0.26662 1.32343 -0.17261 90 3PZ -0.30497 -0.00604 0.44046 -0.39136 0.08697 91 4XX -0.00917 0.17907 0.10761 -0.02590 -0.09430 92 4YY -0.01090 -0.04083 0.00506 -0.00075 0.05738 93 4ZZ 0.03616 -0.13159 -0.05432 -0.05400 -0.00953 94 4XY 0.02591 0.10995 0.00238 0.03306 -0.06754 95 4XZ 0.02072 -0.01946 -0.09548 0.02860 0.02405 96 4YZ 0.09208 -0.13744 0.02122 0.03928 0.07228 97 10 H 1S -0.18277 -0.06691 0.00610 -0.21018 0.06792 98 2S -0.37151 -0.06999 -0.05594 -0.32939 0.11632 99 11 H 1S 0.06378 0.16366 0.28530 0.07285 -0.06681 100 2S 0.14759 0.14117 0.50867 0.10628 -0.07163 101 12 H 1S -0.06643 0.16649 -0.28560 -0.07259 -0.06512 102 2S -0.16440 0.14664 -0.50821 -0.10554 -0.06850 103 13 C 1S 0.02540 -0.03320 0.03101 0.00076 -0.01893 104 2S 0.30283 -0.44245 0.38007 0.03445 -0.27434 105 2PX -0.04913 -0.04696 0.09495 0.03263 -0.03763 106 2PY 0.03345 0.01978 0.02789 -0.03831 0.05802 107 2PZ 0.03806 -0.01334 0.04438 -0.07073 -0.06704 108 3S -1.31971 1.43546 -2.75261 0.31526 1.13744 109 3PX 0.41858 -0.01756 -0.50829 0.27796 -0.01363 110 3PY 0.54068 0.35744 0.39867 -0.07681 0.20895 111 3PZ -0.14972 -0.22418 0.76840 -0.07874 -0.32320 112 4XX -0.01480 0.13052 0.11953 -0.01632 0.04723 113 4YY -0.01596 -0.04505 0.00715 0.01635 0.04352 114 4ZZ 0.05821 -0.11508 -0.10086 0.00102 -0.09924 115 4XY 0.01980 -0.19397 -0.04617 -0.07418 0.01919 116 4XZ -0.04320 0.09584 -0.01745 0.07315 -0.10727 117 4YZ 0.04787 -0.01037 0.02493 -0.02533 -0.17156 118 14 H 1S 0.00502 -0.09080 0.21926 -0.02274 -0.09485 119 2S -0.00611 -0.29133 0.31566 -0.17472 -0.07302 120 15 H 1S 0.12106 -0.17590 -0.05279 0.13901 -0.04148 121 2S 0.19223 -0.09006 -0.06648 -0.02596 -0.05064 122 16 C 1S -0.02560 -0.03268 -0.03153 -0.00013 -0.01881 123 2S -0.29340 -0.43639 -0.38823 -0.02516 -0.27239 124 2PX 0.04489 -0.04748 -0.09530 -0.03127 -0.03721 125 2PY 0.03614 -0.02030 0.02619 -0.03667 -0.05845 126 2PZ -0.04648 -0.01180 -0.04382 0.07073 -0.06629 127 3S 1.35618 1.39356 2.77223 -0.34366 1.11629 128 3PX -0.41150 -0.01637 0.50560 -0.27772 -0.02420 129 3PY 0.52774 -0.36605 0.39817 -0.07270 -0.21195 130 3PZ 0.13998 -0.21966 -0.77187 0.08595 -0.31694 131 4XX 0.00888 0.13246 -0.11743 0.01472 0.04789 132 4YY 0.01505 -0.04576 -0.00681 -0.01607 0.04263 133 4ZZ -0.05102 -0.11587 0.09802 0.00068 -0.09894 134 4XY 0.00927 0.19304 -0.04296 -0.07504 -0.01946 135 4XZ 0.03714 0.09444 0.01899 -0.07278 -0.10812 136 4YZ 0.05271 0.00977 0.02400 -0.02565 0.17153 137 17 H 1S -0.00742 -0.08895 -0.22049 0.02483 -0.09289 138 2S 0.00310 -0.28847 -0.31815 0.17874 -0.06811 139 18 H 1S -0.12010 -0.17537 0.04991 -0.13604 -0.04423 140 2S -0.19144 -0.08731 0.06552 0.02663 -0.05165 141 19 O 1S 0.01941 0.00209 0.00939 -0.03445 0.01272 142 2S 0.36478 -0.00017 0.24241 -0.64278 0.19954 143 2PX -0.04631 0.02339 -0.14058 -0.00271 0.00543 144 2PY -0.04955 -0.02394 -0.01970 0.18723 -0.05997 145 2PZ -0.18169 -0.04479 -0.09992 -0.10555 -0.01499 146 3S -0.94769 0.00166 -0.68342 1.69268 -0.59188 147 3PX 0.26359 -0.03002 0.47373 0.09480 -0.05895 148 3PY 0.04331 0.04554 -0.00047 -0.72147 0.26439 149 3PZ 0.62942 0.22270 0.31845 0.26603 -0.00564 150 4XX 0.29144 -0.17117 -0.00561 -0.05005 0.11554 151 4YY 0.08751 0.06701 0.05148 -0.33619 0.05590 152 4ZZ -0.09696 0.10087 0.12762 -0.08940 -0.01996 153 4XY -0.17981 -0.04190 -0.01688 -0.08112 -0.02230 154 4XZ 0.06980 0.07371 0.07226 -0.12170 0.02804 155 4YZ 0.21080 0.12207 0.03944 0.05556 -0.03581 156 20 O 1S -0.01866 0.00241 -0.00945 0.03454 0.01312 157 2S -0.35981 0.00736 -0.24202 0.64228 0.20777 158 2PX 0.04772 0.02088 0.14017 0.00394 0.00405 159 2PY -0.05075 0.02548 -0.01946 0.18624 0.06205 160 2PZ 0.17984 -0.04569 0.09963 0.10623 -0.01478 161 3S 0.92406 -0.01578 0.68428 -1.69442 -0.61383 162 3PX -0.25495 -0.02306 -0.47497 -0.09610 -0.05477 163 3PY 0.04330 -0.04902 -0.00012 -0.71991 -0.27114 164 3PZ -0.61676 0.22721 -0.31902 -0.26876 -0.00593 165 4XX -0.28909 -0.17038 0.00474 0.05163 0.11616 166 4YY -0.08841 0.07028 -0.05066 0.33505 0.05892 167 4ZZ 0.10048 0.10228 -0.12755 0.08916 -0.01767 168 4XY -0.17889 0.04221 -0.01650 -0.08191 0.02124 169 4XZ -0.06920 0.07604 -0.07176 0.12051 0.03012 170 4YZ 0.21214 -0.12336 0.03880 0.05817 0.03680 171 21 C 1S 0.00055 0.00766 -0.00008 -0.00003 -0.00315 172 2S 0.00539 0.17932 -0.00018 -0.00134 -0.02871 173 2PX -0.00105 -0.04580 -0.00028 0.00028 -0.07160 174 2PY -0.03988 -0.00024 -0.03280 -0.23418 -0.00080 175 2PZ 0.00063 0.05062 -0.00001 -0.00047 -0.02308 176 3S -0.01606 -0.44472 0.00206 0.00224 0.50090 177 3PX 0.00805 0.17751 -0.00117 0.00008 -0.02443 178 3PY -0.19384 0.00136 -0.25642 -0.60489 -0.00109 179 3PZ -0.00628 -0.33744 -0.00108 -0.00104 -0.09598 180 4XX -0.00005 -0.05734 -0.00022 0.00050 -0.02678 181 4YY 0.00182 -0.02443 -0.00032 0.00003 0.05931 182 4ZZ -0.00105 0.08102 0.00037 -0.00040 -0.02425 183 4XY 0.36608 -0.00033 -0.01683 0.15454 0.00103 184 4XZ -0.00018 0.08850 0.00053 -0.00022 0.01463 185 4YZ -0.37766 -0.00036 0.08080 -0.04368 -0.00075 186 22 H 1S 0.00322 0.03963 -0.00052 0.00018 -0.01987 187 2S 0.00566 0.32774 0.00057 -0.00095 -0.02980 188 23 H 1S -0.00024 0.02539 0.00026 -0.00072 -0.00206 189 2S -0.00187 -0.03313 -0.00001 -0.00045 -0.10404 126 127 128 129 130 V V V V V Eigenvalues -- 1.62210 1.64718 1.66552 1.71389 1.73666 1 1 C 1S 0.02303 0.00429 -0.03620 0.00618 0.00573 2 2S 0.34289 -0.04428 -0.72457 0.03722 0.02163 3 2PX 0.04903 -0.09360 -0.16289 -0.00177 0.00141 4 2PY -0.02599 -0.05678 0.00907 0.07175 -0.03043 5 2PZ 0.00902 -0.03789 -0.02347 -0.05372 -0.03545 6 3S -1.72189 -0.46201 3.44863 -0.20486 -0.36030 7 3PX -0.54713 -0.12246 1.59373 -0.18247 -0.18782 8 3PY -0.75083 0.34988 1.45241 -0.15786 0.03560 9 3PZ -0.58092 -0.00373 1.56078 -0.06996 -0.07451 10 4XX -0.02043 -0.01071 0.19852 -0.14547 -0.16300 11 4YY -0.01021 0.01838 0.00484 -0.05454 0.06501 12 4ZZ 0.04257 0.01926 -0.17481 0.22371 0.11118 13 4XY 0.01096 0.18564 -0.01123 -0.08073 0.03090 14 4XZ 0.03296 0.08735 -0.11176 -0.02191 -0.00175 15 4YZ -0.02414 -0.00130 0.09528 0.03682 0.02961 16 2 C 1S 0.01988 -0.07335 -0.01016 -0.01501 0.00956 17 2S 0.21570 -0.81392 -0.21661 -0.18686 -0.03246 18 2PX 0.00267 -0.09431 -0.04032 -0.00399 0.00853 19 2PY -0.01429 0.03809 -0.02730 0.01725 -0.07635 20 2PZ -0.03672 0.02106 0.12630 0.06305 -0.10589 21 3S -0.13430 2.78531 -1.19718 0.83169 -0.03982 22 3PX -0.38314 0.61444 0.38274 0.18908 -0.13758 23 3PY 0.46034 -0.37682 -0.90797 0.35041 0.53404 24 3PZ 0.09113 -0.09335 -0.17166 -0.06375 -0.21041 25 4XX 0.03598 -0.02194 -0.18876 0.11962 0.06857 26 4YY 0.03582 -0.05622 -0.00904 -0.07076 -0.04315 27 4ZZ -0.05525 -0.00007 0.18595 -0.01251 0.01368 28 4XY -0.08677 -0.15672 0.21089 -0.05423 0.06447 29 4XZ -0.00761 -0.05539 0.00613 -0.11045 -0.00027 30 4YZ 0.05961 0.12387 -0.15392 -0.10048 0.08670 31 3 C 1S -0.01975 -0.07340 0.01159 -0.01483 0.00975 32 2S -0.21538 -0.81131 0.23251 -0.18563 -0.03053 33 2PX -0.00264 -0.09348 0.04186 -0.00394 0.00991 34 2PY -0.01420 -0.03908 -0.02691 -0.01777 0.07523 35 2PZ 0.03679 0.01899 -0.12604 0.06330 -0.10390 36 3S 0.13231 2.80587 1.14163 0.82183 -0.03175 37 3PX 0.38483 0.61204 -0.39656 0.19121 -0.13325 38 3PY 0.45840 0.36897 -0.90921 -0.34356 -0.53229 39 3PZ -0.09118 -0.09330 0.17143 -0.06640 -0.20156 40 4XX -0.03585 -0.01771 0.19024 0.12042 0.06978 41 4YY -0.03561 -0.05645 0.01009 -0.07160 -0.04254 42 4ZZ 0.05574 -0.00438 -0.18721 -0.01193 0.01373 43 4XY -0.08741 0.16004 0.20798 0.05384 -0.06465 44 4XZ 0.00702 -0.05418 -0.00524 -0.11096 -0.00509 45 4YZ 0.05994 -0.12716 -0.15105 0.10019 -0.08846 46 4 C 1S -0.02304 0.00474 0.03613 0.00606 0.00560 47 2S -0.34223 -0.03447 0.72576 0.03567 0.02162 48 2PX -0.04838 -0.09088 0.16451 -0.00169 0.00291 49 2PY -0.02594 0.05673 0.00756 -0.07168 0.03115 50 2PZ -0.00878 -0.03767 0.02432 -0.05383 -0.03487 51 3S 1.72223 -0.50364 -3.43852 -0.19125 -0.35376 52 3PX 0.54435 -0.14700 -1.58652 -0.17755 -0.18382 53 3PY -0.75232 -0.33440 1.46554 0.15424 -0.03233 54 3PZ 0.57803 -0.02586 -1.55479 -0.06348 -0.07071 55 4XX 0.01978 -0.01551 -0.19720 -0.14576 -0.16434 56 4YY 0.01069 0.01934 -0.00629 -0.05462 0.06516 57 4ZZ -0.04255 0.02258 0.17461 0.22433 0.11295 58 4XY 0.01195 -0.18561 -0.00813 0.08108 -0.03104 59 4XZ -0.03332 0.08885 0.11074 -0.02193 -0.00300 60 4YZ -0.02460 0.00272 0.09561 -0.03756 -0.02925 61 5 H 1S -0.11196 -0.04324 0.30965 -0.03889 -0.03750 62 2S -0.20566 0.08024 0.65201 -0.06361 -0.00597 63 6 H 1S 0.11177 -0.04761 -0.30819 -0.03809 -0.03697 64 2S 0.20476 0.07116 -0.65252 -0.06187 -0.00519 65 7 C 1S -0.02641 0.04668 0.01412 0.02796 0.02151 66 2S -0.35725 0.64789 0.16860 0.15684 0.17197 67 2PX 0.14604 -0.03125 -0.05213 0.05878 -0.04185 68 2PY 0.07354 -0.05847 0.00372 -0.09862 0.02543 69 2PZ -0.02748 -0.00643 -0.03681 0.02494 0.04281 70 3S 0.94352 -2.05810 0.17960 -0.90320 -1.02492 71 3PX -0.59246 0.03547 1.12580 0.00509 -0.23437 72 3PY -0.77752 0.82346 0.11061 0.67814 0.44237 73 3PZ -0.48980 -0.36733 0.77920 0.03134 -0.13587 74 4XX -0.27081 -0.14435 -0.05583 0.03477 0.08849 75 4YY -0.01390 0.00503 0.01000 0.00646 -0.03564 76 4ZZ 0.24838 0.16858 0.10238 0.02001 0.00319 77 4XY -0.06784 -0.17334 -0.07564 0.14733 0.24627 78 4XZ 0.08150 -0.06191 0.02229 -0.11743 -0.18692 79 4YZ -0.14451 0.20218 0.05524 -0.00402 -0.09975 80 8 H 1S -0.35681 0.15150 0.12719 0.21286 0.23162 81 2S -0.55165 0.35804 0.29867 0.27169 0.18135 82 9 C 1S 0.02664 0.04654 -0.01516 0.02822 0.02168 83 2S 0.36065 0.64481 -0.18199 0.15856 0.17307 84 2PX -0.14591 -0.02972 0.05305 0.05919 -0.04144 85 2PY 0.07228 0.05890 0.00325 0.09927 -0.02393 86 2PZ 0.02796 -0.00587 0.03670 0.02507 0.04157 87 3S -0.94760 -2.05546 -0.13646 -0.91427 -1.03241 88 3PX 0.58910 0.01999 -1.12622 0.00245 -0.23697 89 3PY -0.77603 -0.82858 0.12969 -0.67597 -0.44592 90 3PZ 0.48386 -0.38038 -0.77150 0.02880 -0.13156 91 4XX 0.27150 -0.14224 0.05692 0.03499 0.08773 92 4YY 0.01498 0.00635 -0.01001 0.00621 -0.03667 93 4ZZ -0.24975 0.16437 -0.10451 0.02059 0.00562 94 4XY -0.06936 0.17174 -0.07643 -0.14723 -0.24741 95 4XZ -0.08175 -0.06174 -0.02056 -0.11856 -0.18928 96 4YZ -0.14406 -0.20146 0.05746 0.00375 0.09955 97 10 H 1S 0.35588 0.14983 -0.13120 0.21327 0.23311 98 2S 0.54939 0.35522 -0.30532 0.27203 0.18635 99 11 H 1S -0.08632 -0.45728 0.03714 0.04346 0.13146 100 2S -0.19411 -0.45533 0.29225 0.05829 0.29240 101 12 H 1S 0.08697 -0.45604 -0.02889 0.04364 0.13230 102 2S 0.19538 -0.45794 -0.28648 0.06013 0.29374 103 13 C 1S 0.00188 0.02248 0.00202 0.01656 -0.00920 104 2S -0.05074 0.26912 0.11376 0.23923 -0.03710 105 2PX -0.03530 0.02825 0.07499 0.02943 -0.01334 106 2PY 0.00426 -0.00155 -0.00420 0.03021 -0.09419 107 2PZ -0.01521 0.03249 -0.04360 -0.09020 -0.03584 108 3S 0.29713 -1.17885 -0.74687 -0.61364 0.34517 109 3PX 0.03402 0.01299 -0.24396 -0.10303 0.08821 110 3PY -0.22987 -0.42263 0.34748 -0.05486 0.35352 111 3PZ 0.16442 0.24968 0.25941 0.33033 0.02295 112 4XX 0.00797 -0.00839 0.03001 -0.00504 0.11789 113 4YY 0.00456 0.02526 -0.01753 0.19361 -0.08384 114 4ZZ 0.00132 -0.02408 -0.02571 -0.18181 -0.06196 115 4XY 0.01823 -0.02624 0.01222 0.01336 -0.07049 116 4XZ -0.01676 0.14835 0.08287 -0.06220 -0.01768 117 4YZ -0.03872 0.09252 0.07704 0.00719 -0.30162 118 14 H 1S 0.04397 0.09227 0.08909 0.06122 0.01628 119 2S -0.16692 0.09772 -0.00507 0.08131 -0.19491 120 15 H 1S -0.02337 0.17138 -0.00264 0.03605 0.01470 121 2S 0.00987 0.10216 -0.15779 -0.05228 -0.05422 122 16 C 1S -0.00203 0.02245 -0.00248 0.01663 -0.01089 123 2S 0.04829 0.26827 -0.11841 0.23926 -0.06061 124 2PX 0.03488 0.02700 -0.07532 0.02942 -0.01328 125 2PY 0.00365 0.00138 -0.00475 -0.03008 0.09530 126 2PZ 0.01586 0.03288 0.04268 -0.08987 -0.03316 127 3S -0.29234 -1.17280 0.76927 -0.61933 0.42539 128 3PX -0.03350 0.02194 0.24284 -0.10219 0.08263 129 3PY -0.22969 0.42547 0.34110 0.05366 -0.33772 130 3PZ -0.16651 0.24770 -0.26408 0.33296 0.01393 131 4XX -0.00784 -0.00822 -0.03048 -0.00499 0.11717 132 4YY -0.00465 0.02596 0.01680 0.19364 -0.08500 133 4ZZ -0.00140 -0.02481 0.02708 -0.18179 -0.06068 134 4XY 0.01826 0.02679 0.01153 -0.01294 0.06878 135 4XZ 0.01678 0.14695 -0.08581 -0.06290 -0.01997 136 4YZ -0.03973 -0.09171 0.07821 -0.00582 0.30397 137 17 H 1S -0.04465 0.09048 -0.09106 0.06156 0.01144 138 2S 0.16572 0.09660 0.00452 0.08155 -0.19791 139 18 H 1S 0.02258 0.17217 -0.00085 0.03593 0.00748 140 2S -0.00930 0.10501 0.15584 -0.05265 -0.05928 141 19 O 1S 0.00252 -0.01770 -0.03075 0.04466 -0.03616 142 2S -0.03245 -0.18793 -0.57298 0.67934 -0.43383 143 2PX 0.06605 0.05634 0.04679 0.06330 0.02763 144 2PY 0.01388 -0.05166 0.08036 -0.17585 -0.06745 145 2PZ 0.09552 0.10026 0.02650 0.04693 0.05940 146 3S -0.07892 0.79810 1.68308 -2.14554 1.56127 147 3PX -0.38575 -0.51926 -0.32054 -0.62450 -0.33262 148 3PY 0.15532 0.15883 -0.31323 1.11781 -0.14576 149 3PZ -0.23724 -0.47818 -0.18768 -0.52587 -0.34616 150 4XX -0.27173 -0.01536 -0.22706 0.13733 -0.08276 151 4YY 0.13536 -0.14543 -0.17996 0.24186 -0.28742 152 4ZZ 0.13647 0.01311 0.01068 0.09917 0.06545 153 4XY -0.15994 0.04238 -0.09755 -0.06643 -0.11503 154 4XZ -0.01988 -0.11035 -0.11492 0.13278 -0.21471 155 4YZ 0.30959 -0.07930 0.12058 -0.09432 -0.02114 156 20 O 1S -0.00273 -0.01729 0.03121 0.04472 -0.03605 157 2S 0.03094 -0.18094 0.57811 0.67958 -0.43017 158 2PX -0.06653 0.05622 -0.04749 0.06366 0.02721 159 2PY 0.01394 0.05222 0.07947 0.17578 0.06877 160 2PZ -0.09546 0.09952 -0.02830 0.04743 0.05996 161 3S 0.08567 0.77676 -1.70414 -2.14757 1.55410 162 3PX 0.38599 -0.51543 0.32963 -0.62470 -0.32989 163 3PY 0.15698 -0.15984 -0.31284 -1.11586 0.14489 164 3PZ 0.23741 -0.47502 0.19681 -0.52862 -0.34358 165 4XX 0.27052 -0.01126 0.22677 0.13775 -0.08103 166 4YY -0.13689 -0.14373 0.18305 0.24085 -0.28818 167 4ZZ -0.13526 0.01229 -0.00968 0.10008 0.06648 168 4XY -0.16089 -0.04373 -0.09755 0.06661 0.11589 169 4XZ 0.01947 -0.10918 0.11787 0.13368 -0.21112 170 4YZ 0.30880 0.08108 0.11984 0.09476 0.02025 171 21 C 1S -0.00004 -0.02565 0.00020 -0.07579 0.01226 172 2S 0.00002 -0.23232 0.00128 -0.99566 0.30306 173 2PX 0.00012 0.01241 -0.00013 -0.05611 -0.03406 174 2PY 0.10939 -0.00015 -0.08018 0.00041 0.00011 175 2PZ 0.00055 -0.06874 0.00061 -0.13304 -0.05216 176 3S -0.00138 1.06420 -0.00716 4.34343 -0.74554 177 3PX 0.00025 -0.16540 0.00139 -0.85298 0.21792 178 3PY 0.36088 -0.00045 -0.08242 0.00175 -0.00008 179 3PZ 0.00051 0.10655 -0.00263 -0.55352 0.41981 180 4XX 0.00012 0.05727 -0.00056 -0.04208 -0.09745 181 4YY -0.00004 -0.01127 0.00011 0.24218 0.07776 182 4ZZ -0.00025 -0.01858 0.00024 -0.15292 0.01776 183 4XY 0.07830 -0.00034 0.00003 -0.00001 -0.00029 184 4XZ 0.00029 -0.08143 0.00127 0.02222 -0.26625 185 4YZ -0.16073 0.00057 -0.00617 0.00086 0.00037 186 22 H 1S -0.00025 -0.12465 0.00128 -0.26378 -0.06737 187 2S 0.00061 -0.22656 0.00217 -0.47688 0.03021 188 23 H 1S 0.00016 -0.14601 0.00112 -0.32512 0.03965 189 2S 0.00006 -0.04839 -0.00017 -0.32432 0.09999 131 132 133 134 135 V V V V V Eigenvalues -- 1.77197 1.77559 1.79562 1.85592 1.86274 1 1 C 1S 0.01890 -0.00067 0.00094 0.00835 -0.01259 2 2S 0.22462 -0.02075 -0.06784 0.00577 0.08437 3 2PX -0.02410 0.08629 -0.03183 0.02258 0.06497 4 2PY -0.00077 -0.13962 -0.02639 -0.02087 0.08674 5 2PZ -0.01505 0.13930 -0.04260 0.04996 0.07187 6 3S -1.53330 0.26185 -0.06094 -0.13483 1.12869 7 3PX -0.77830 0.32224 -0.26190 -0.04552 0.37718 8 3PY -0.34332 0.45634 -0.22354 0.08576 0.41752 9 3PZ -0.69858 0.31763 -0.31671 -0.02569 0.51312 10 4XX 0.01603 0.06679 -0.10078 -0.01159 0.01197 11 4YY -0.01353 0.10935 0.15924 0.05115 0.12321 12 4ZZ -0.05218 -0.18413 -0.06231 -0.00703 -0.09922 13 4XY -0.03167 0.03157 0.07812 0.01227 -0.03808 14 4XZ 0.11235 -0.25133 0.06152 -0.18935 -0.02560 15 4YZ 0.00558 -0.12301 0.13579 -0.01563 -0.00526 16 2 C 1S 0.00318 0.01183 -0.00696 0.00092 0.01131 17 2S 0.00787 0.15108 -0.42387 -0.02516 -0.04326 18 2PX -0.04345 -0.04624 -0.12647 -0.06829 -0.05421 19 2PY -0.09786 0.13849 -0.11890 0.04480 -0.03152 20 2PZ -0.13801 -0.04015 -0.17110 -0.01584 0.00595 21 3S -0.44954 -0.49640 0.96475 0.04207 -0.58976 22 3PX -0.52860 0.33822 0.12746 0.11901 0.67006 23 3PY 0.40872 -0.98085 0.88525 0.06691 -0.75615 24 3PZ -0.70752 0.02039 0.40171 -0.10966 0.06823 25 4XX -0.00492 0.04079 -0.03536 0.09787 0.00509 26 4YY 0.01220 -0.08823 0.01234 -0.07388 0.13134 27 4ZZ -0.06494 0.07284 0.05482 0.03066 -0.12869 28 4XY -0.07187 0.18519 -0.00288 0.13295 0.32536 29 4XZ 0.17137 -0.00315 0.05098 -0.06315 0.27293 30 4YZ -0.07906 0.14587 0.20916 0.00591 0.15733 31 3 C 1S -0.00295 0.01204 -0.00716 0.00109 -0.01125 32 2S -0.00195 0.15300 -0.42645 -0.02318 0.04574 33 2PX 0.04112 -0.04755 -0.12681 -0.06834 0.05456 34 2PY -0.10445 -0.13587 0.11970 -0.04540 -0.03223 35 2PZ 0.13911 -0.04475 -0.17048 -0.01603 -0.00590 36 3S 0.43169 -0.51618 0.97782 0.03186 0.58251 37 3PX 0.54077 0.32597 0.12828 0.11862 -0.67141 38 3PY 0.44890 0.97193 -0.89079 -0.06248 -0.74742 39 3PZ 0.70785 0.00344 0.40306 -0.11357 -0.07034 40 4XX 0.00548 0.04004 -0.03531 0.09837 -0.00440 41 4YY -0.01365 -0.08671 0.01369 -0.07518 -0.13234 42 4ZZ 0.06630 0.07047 0.05367 0.03140 0.12861 43 4XY -0.07650 -0.18369 0.00354 -0.13261 0.32634 44 4XZ -0.17250 0.00142 0.04923 -0.06355 -0.27191 45 4YZ -0.08119 -0.14381 -0.20920 -0.00599 0.15700 46 4 C 1S -0.01903 -0.00016 0.00094 0.00838 0.01251 47 2S -0.22638 -0.01486 -0.06800 0.00586 -0.08405 48 2PX 0.02662 0.08582 -0.03178 0.02262 -0.06422 49 2PY 0.00316 0.13879 0.02694 0.02022 0.08729 50 2PZ 0.01961 0.13900 -0.04251 0.04968 -0.07136 51 3S 1.54539 0.22378 -0.06502 -0.13212 -1.12488 52 3PX 0.79162 0.30170 -0.26342 -0.04482 -0.37476 53 3PY -0.36333 -0.44883 0.22913 -0.08695 0.41916 54 3PZ 0.70994 0.29857 -0.31897 -0.02242 -0.50979 55 4XX -0.01072 0.06698 -0.10130 -0.01248 -0.01204 56 4YY 0.01534 0.10851 0.15990 0.05102 -0.12353 57 4ZZ 0.04478 -0.18498 -0.06254 -0.00615 0.09949 58 4XY -0.03151 -0.02974 -0.07797 -0.01103 -0.03842 59 4XZ -0.12062 -0.24779 0.06079 -0.18927 0.02548 60 4YZ 0.00937 0.12427 -0.13532 0.01645 -0.00571 61 5 H 1S -0.13984 0.33055 -0.20603 0.11254 0.13485 62 2S -0.26449 0.17402 -0.14598 -0.01153 0.19483 63 6 H 1S 0.15123 0.32666 -0.20698 0.11334 -0.13452 64 2S 0.27122 0.16720 -0.14753 -0.01077 -0.19427 65 7 C 1S 0.00475 -0.00203 0.00641 0.02040 -0.00857 66 2S 0.13256 -0.01689 0.01798 0.32706 -0.12197 67 2PX -0.01858 -0.07155 0.04322 0.14753 0.01875 68 2PY 0.08707 -0.12038 0.01746 -0.02387 0.07426 69 2PZ 0.10255 -0.04075 -0.01507 0.21240 -0.02802 70 3S -0.92628 -0.32820 0.16837 -0.36014 0.78564 71 3PX -0.54404 0.11325 0.08295 -0.06303 -0.07583 72 3PY -0.91342 0.56714 -0.25807 0.00488 0.73789 73 3PZ -0.88201 0.27704 -0.09991 -0.16258 0.28454 74 4XX 0.04232 0.03667 -0.01694 -0.08436 -0.03719 75 4YY 0.01402 0.00410 0.04343 0.12651 0.03014 76 4ZZ -0.11411 -0.05226 -0.04225 -0.05264 0.00705 77 4XY -0.12262 0.14332 -0.05477 -0.20791 -0.07129 78 4XZ 0.08428 -0.06086 0.15349 -0.24935 -0.04816 79 4YZ -0.00096 0.05351 0.00495 -0.28257 -0.06145 80 8 H 1S -0.11984 0.08188 -0.09252 0.28804 0.13012 81 2S -0.54735 0.35845 -0.09738 -0.10367 0.16194 82 9 C 1S -0.00500 -0.00178 0.00637 0.02063 0.00853 83 2S -0.13414 -0.01126 0.01563 0.33000 0.12155 84 2PX 0.01743 -0.07209 0.04357 0.14790 -0.01798 85 2PY 0.09095 0.11787 -0.01657 0.02139 0.07424 86 2PZ -0.10373 -0.03728 -0.01567 0.21312 0.02843 87 3S 0.92909 -0.36471 0.17951 -0.37049 -0.78269 88 3PX 0.54920 0.09268 0.08944 -0.07015 0.07581 89 3PY -0.92592 -0.53720 0.25135 -0.00314 0.73957 90 3PZ 0.88787 0.24727 -0.09356 -0.16525 -0.28133 91 4XX -0.04288 0.03761 -0.01635 -0.08384 0.03696 92 4YY -0.01257 0.00494 0.04314 0.12498 -0.03010 93 4ZZ 0.11219 -0.05565 -0.04227 -0.05132 -0.00633 94 4XY -0.12155 -0.13966 0.05318 0.21175 -0.07041 95 4XZ -0.08480 -0.05895 0.15341 -0.25078 0.04649 96 4YZ -0.00380 -0.05318 -0.00517 0.28431 -0.06259 97 10 H 1S 0.11966 0.07835 -0.09183 0.28988 -0.13059 98 2S 0.55407 0.34124 -0.09428 -0.10462 -0.16229 99 11 H 1S -0.12794 -0.06541 0.08907 0.07489 0.18585 100 2S -0.25280 -0.37757 0.20585 0.02493 0.22194 101 12 H 1S 0.12317 -0.06916 0.08982 0.07355 -0.18715 102 2S 0.23527 -0.38382 0.20580 0.02592 -0.22467 103 13 C 1S 0.11808 -0.00489 0.01135 -0.00643 -0.01904 104 2S 1.48988 -0.02605 0.23616 -0.11783 0.01514 105 2PX 0.01728 0.04620 0.03169 0.01833 -0.12898 106 2PY 0.06108 -0.07730 -0.22615 -0.02165 -0.02870 107 2PZ -0.13008 0.08083 0.07355 0.02115 -0.02329 108 3S -5.13458 0.27399 -0.76448 0.30714 -0.00313 109 3PX 0.05769 -0.31039 0.03921 -0.03776 1.40666 110 3PY 0.88774 -0.06666 0.27137 0.10976 0.15452 111 3PZ 0.62577 -0.21368 0.26686 -0.00406 -0.06345 112 4XX 0.01015 -0.02587 0.12935 0.03959 0.20047 113 4YY -0.03278 -0.21932 -0.19336 -0.02357 0.05304 114 4ZZ 0.06534 0.25604 0.05447 -0.01311 -0.27009 115 4XY -0.04883 -0.08589 -0.08599 -0.00194 -0.21732 116 4XZ 0.14064 0.16050 -0.01438 -0.00454 -0.08047 117 4YZ 0.12721 0.19547 -0.33782 -0.00218 -0.08843 118 14 H 1S 0.37838 -0.00266 0.03946 -0.01433 -0.33224 119 2S 0.27335 0.15935 -0.00707 -0.11873 -0.38771 120 15 H 1S 0.42760 -0.09700 0.03019 -0.04467 0.13473 121 2S 0.24869 -0.03847 0.00121 -0.04904 0.33718 122 16 C 1S -0.11810 -0.00144 0.01088 -0.00603 0.01896 123 2S -1.49091 0.01707 0.23047 -0.11387 -0.01634 124 2PX -0.01582 0.04677 0.03240 0.01863 0.12904 125 2PY 0.06061 0.07503 0.22642 0.02091 -0.02963 126 2PZ 0.13272 0.07758 0.07430 0.02136 0.02327 127 3S 5.14105 0.12232 -0.74036 0.28792 0.00618 128 3PX -0.06711 -0.30704 0.03774 -0.03899 -1.40658 129 3PY 0.89696 0.04117 -0.26957 -0.11187 0.15844 130 3PZ -0.63139 -0.19463 0.26174 -0.00132 0.06219 131 4XX -0.01388 -0.02459 0.12868 0.03921 -0.20223 132 4YY 0.02794 -0.21970 -0.19512 -0.02393 -0.05202 133 4ZZ -0.05598 0.25631 0.05657 -0.01211 0.27069 134 4XY -0.04696 0.08664 0.08494 0.00138 -0.21839 135 4XZ -0.13565 0.16492 -0.01418 -0.00432 0.08171 136 4YZ 0.11580 -0.20116 0.33770 0.00065 -0.09141 137 17 H 1S -0.37865 0.00795 0.03841 -0.01278 0.33166 138 2S -0.26660 0.16696 -0.00846 -0.11725 0.38854 139 18 H 1S -0.43068 -0.08450 0.02890 -0.04389 -0.13415 140 2S -0.24883 -0.03051 -0.00060 -0.04846 -0.33673 141 19 O 1S 0.01181 0.01497 0.02406 0.00745 0.01047 142 2S 0.06466 0.29146 0.31738 0.21781 0.09333 143 2PX 0.02040 -0.02675 0.01656 -0.03446 -0.01624 144 2PY 0.06118 -0.07368 0.03752 -0.05354 0.05449 145 2PZ -0.04503 0.01549 -0.01046 0.00973 -0.01672 146 3S -0.57418 -0.81815 -1.14712 -0.54215 -0.26118 147 3PX 0.03765 -0.16389 -0.00998 0.12654 -0.01755 148 3PY 0.06562 0.45145 0.22651 0.18818 -0.06224 149 3PZ 0.02280 -0.23845 0.04101 -0.00242 0.05382 150 4XX 0.00348 0.03819 0.05495 -0.01840 -0.03647 151 4YY 0.12808 0.05279 0.20056 0.09584 0.24198 152 4ZZ -0.04400 0.09638 -0.06064 0.05879 -0.11862 153 4XY 0.05092 -0.08266 0.12205 0.04794 0.11701 154 4XZ -0.16064 0.09085 0.17042 -0.11408 0.00208 155 4YZ 0.00543 -0.06742 -0.06525 0.10969 0.01201 156 20 O 1S -0.01100 0.01542 0.02385 0.00769 -0.01044 157 2S -0.05164 0.29509 0.31381 0.21918 -0.09197 158 2PX -0.02178 -0.02613 0.01670 -0.03328 0.01599 159 2PY 0.06177 0.07225 -0.03767 0.05225 0.05483 160 2PZ 0.04473 0.01442 -0.01067 0.00988 0.01669 161 3S 0.53368 -0.84070 -1.13563 -0.55096 0.25850 162 3PX -0.03608 -0.16243 -0.01144 0.12596 0.01813 163 3PY 0.05341 -0.45405 -0.22418 -0.18779 -0.06295 164 3PZ -0.02371 -0.23863 0.04007 -0.00170 -0.05307 165 4XX -0.00178 0.03864 0.05490 -0.01875 0.03701 166 4YY -0.12321 0.05678 0.19772 0.10056 -0.24194 167 4ZZ 0.04599 0.09568 -0.06030 0.05612 0.11879 168 4XY 0.05054 0.08096 -0.12155 -0.05001 0.11649 169 4XZ 0.16548 0.08696 0.17021 -0.11603 -0.00223 170 4YZ 0.00568 0.06692 0.06683 -0.11084 0.01059 171 21 C 1S -0.00023 -0.01182 -0.03093 -0.03418 -0.00001 172 2S -0.00479 -0.20630 -0.51146 -0.29502 0.00071 173 2PX -0.00001 -0.04250 0.08902 0.06968 -0.00046 174 2PY 0.06185 -0.00095 0.00074 -0.00087 0.00956 175 2PZ -0.00042 -0.07743 -0.00979 0.01349 0.00010 176 3S 0.01935 1.20496 1.46505 0.97008 -0.00026 177 3PX -0.00425 -0.20290 -0.45036 -0.55743 0.00121 178 3PY 0.12058 -0.00183 0.00186 -0.00045 0.14119 179 3PZ -0.00368 -0.08988 -0.41726 -0.10205 -0.00068 180 4XX -0.00021 -0.10009 0.13434 0.30874 0.00007 181 4YY 0.00191 0.25571 0.00774 -0.48742 -0.00001 182 4ZZ -0.00135 -0.13624 -0.13189 0.21359 -0.00010 183 4XY -0.13004 0.00220 -0.00050 -0.00105 0.02218 184 4XZ 0.00056 -0.09888 0.14008 0.23977 0.00027 185 4YZ 0.06607 0.00008 0.00048 -0.00179 -0.14512 186 22 H 1S 0.00008 -0.02359 0.00166 -0.27237 0.00004 187 2S -0.00230 -0.17684 -0.04616 -0.02673 0.00042 188 23 H 1S -0.00128 -0.06819 -0.16039 -0.14479 -0.00015 189 2S -0.00149 -0.09124 -0.06160 0.11148 -0.00070 136 137 138 139 140 V V V V V Eigenvalues -- 1.89940 1.91562 1.93144 1.96922 1.98783 1 1 C 1S 0.00164 -0.01465 -0.00231 0.00235 0.00115 2 2S -0.01345 -0.36681 -0.05219 -0.04976 0.00480 3 2PX 0.00630 -0.04340 -0.01580 0.00549 0.03548 4 2PY 0.02574 -0.10163 0.05285 -0.13508 -0.20584 5 2PZ -0.01272 0.00669 -0.01625 -0.01081 0.03676 6 3S 0.05458 0.68739 0.42069 0.14268 -0.09942 7 3PX 0.03474 0.28393 0.24664 -0.11741 -0.43216 8 3PY 0.16761 0.08240 -0.00950 0.14828 0.40573 9 3PZ 0.18229 0.24405 0.28497 -0.04949 -0.43287 10 4XX -0.06176 -0.19835 -0.01944 -0.20849 0.08933 11 4YY -0.01656 0.22176 0.01313 0.22107 -0.05108 12 4ZZ 0.08055 -0.11804 0.00584 -0.00098 -0.01034 13 4XY -0.04018 -0.07872 -0.02567 0.23901 0.10597 14 4XZ -0.06267 0.15620 -0.02366 -0.11643 0.11699 15 4YZ -0.02498 -0.18249 -0.02819 0.23813 0.16841 16 2 C 1S -0.00018 0.00337 0.01045 -0.00576 -0.03533 17 2S 0.01906 -0.10610 0.11916 0.33643 -0.56255 18 2PX 0.01214 0.05768 -0.01344 -0.13491 -0.06259 19 2PY 0.10208 0.00147 0.03243 0.18440 -0.13531 20 2PZ 0.05638 0.00251 0.00410 -0.04124 -0.02392 21 3S 0.18275 -0.16614 -0.64799 -0.24197 1.77374 22 3PX -0.03686 0.25221 0.13988 0.29563 0.09148 23 3PY -0.14919 -0.31997 -0.17393 -0.15583 -0.17417 24 3PZ -0.11409 0.23673 0.01109 -0.08356 0.02625 25 4XX 0.07348 -0.08252 0.05896 0.12560 -0.23842 26 4YY -0.22427 -0.03178 -0.06668 0.02615 0.40895 27 4ZZ 0.14962 0.06234 0.00498 -0.09076 -0.10374 28 4XY -0.09225 0.03215 0.05091 0.31135 -0.18022 29 4XZ -0.11965 0.26693 0.06396 -0.09552 -0.15558 30 4YZ 0.03413 0.00879 -0.02377 -0.04412 0.08949 31 3 C 1S 0.00011 0.00293 -0.01053 -0.00551 0.03549 32 2S -0.02083 -0.11125 -0.11871 0.34232 0.55902 33 2PX -0.01178 0.05748 0.01326 -0.13468 0.06377 34 2PY 0.10242 -0.00091 0.03229 -0.18444 -0.13334 35 2PZ -0.05639 0.00279 -0.00392 -0.04207 0.02434 36 3S -0.17637 -0.14223 0.65032 -0.26165 -1.77352 37 3PX 0.03551 0.25285 -0.14226 0.29349 -0.09228 38 3PY -0.15402 0.31429 -0.17492 0.15476 -0.17528 39 3PZ 0.11527 0.23696 -0.01398 -0.08345 -0.02641 40 4XX -0.07350 -0.08291 -0.05799 0.12471 0.23608 41 4YY 0.22270 -0.02959 0.06645 0.02490 -0.40902 42 4ZZ -0.14805 0.06097 -0.00554 -0.08997 0.10557 43 4XY -0.09144 -0.03210 0.05182 -0.31177 -0.17994 44 4XZ 0.11932 0.26467 -0.06566 -0.09395 0.15664 45 4YZ 0.03500 -0.00925 -0.02335 0.04508 0.08720 46 4 C 1S -0.00145 -0.01453 0.00246 0.00231 -0.00130 47 2S 0.01444 -0.36554 0.05507 -0.04970 -0.00645 48 2PX -0.00616 -0.04278 0.01636 0.00544 -0.03632 49 2PY 0.02499 0.10332 0.05187 0.13362 -0.20628 50 2PZ 0.01307 0.00725 0.01644 -0.01101 -0.03689 51 3S -0.05934 0.67554 -0.42682 0.14417 0.10232 52 3PX -0.03528 0.27713 -0.24872 -0.11447 0.43537 53 3PY 0.16836 -0.08414 -0.00819 -0.14438 0.40519 54 3PZ -0.18304 0.23673 -0.28625 -0.04650 0.43517 55 4XX 0.06226 -0.19711 0.02086 -0.21036 -0.08832 56 4YY 0.01646 0.22024 -0.01468 0.22332 0.04868 57 4ZZ -0.08056 -0.11753 -0.00499 -0.00193 0.01145 58 4XY -0.03933 0.07845 -0.02587 -0.23629 0.10880 59 4XZ 0.06041 0.15730 0.02174 -0.11754 -0.11380 60 4YZ -0.02372 0.18263 -0.02903 -0.23638 0.17187 61 5 H 1S 0.09938 0.11357 0.06520 -0.16220 -0.22728 62 2S 0.05222 0.01542 0.06604 0.00808 -0.03962 63 6 H 1S -0.09729 0.11204 -0.06500 -0.16117 0.22847 64 2S -0.05260 0.01396 -0.06600 0.00841 0.03935 65 7 C 1S 0.00529 0.00326 -0.00903 0.00211 0.02184 66 2S 0.13028 -0.13772 0.07528 0.03567 0.34169 67 2PX -0.00802 0.01881 0.07956 -0.07408 -0.03543 68 2PY 0.15492 -0.01437 0.05407 0.05875 -0.00288 69 2PZ 0.00158 -0.01848 0.05608 -0.03875 0.06235 70 3S 0.42522 0.15123 0.16168 -0.14049 -0.86959 71 3PX -0.04264 0.09661 -0.03594 0.04922 0.05088 72 3PY 1.04536 0.03649 -0.10001 -0.04629 0.18262 73 3PZ 0.52691 0.17169 0.02893 -0.07837 -0.33047 74 4XX -0.01793 0.06413 -0.04717 -0.01724 -0.00827 75 4YY 0.05904 0.02551 0.09252 -0.04843 0.01258 76 4ZZ -0.02766 -0.05950 -0.00820 0.06760 -0.02809 77 4XY -0.25364 -0.01525 -0.04351 -0.07115 -0.10649 78 4XZ -0.19763 -0.03216 -0.10279 0.15371 -0.02813 79 4YZ -0.03365 -0.12221 -0.02712 0.06848 0.04370 80 8 H 1S 0.35611 0.11021 0.00042 -0.05952 0.11755 81 2S 0.38273 0.03458 -0.03914 -0.00490 0.02517 82 9 C 1S -0.00529 0.00358 0.00909 0.00201 -0.02175 83 2S -0.13112 -0.13243 -0.07411 0.02988 -0.34480 84 2PX 0.00945 0.01736 -0.07922 -0.07324 0.03495 85 2PY 0.15758 0.01499 0.05491 -0.05804 -0.00213 86 2PZ 0.00095 -0.01809 -0.05528 -0.03961 -0.06212 87 3S -0.42629 0.12729 -0.16434 -0.13119 0.86892 88 3PX 0.04404 0.09384 0.03472 0.04786 -0.04878 89 3PY 1.04231 -0.03408 -0.10119 0.05405 0.17707 90 3PZ -0.52278 0.16364 -0.03064 -0.07886 0.33508 91 4XX 0.01488 0.06371 0.04585 -0.01610 0.00988 92 4YY -0.05442 0.02402 -0.09124 -0.04844 -0.01259 93 4ZZ 0.02512 -0.05887 0.00800 0.06763 0.02710 94 4XY -0.25301 0.01629 -0.04380 0.06804 -0.10580 95 4XZ 0.19413 -0.03042 0.10172 0.15425 0.02771 96 4YZ -0.03150 0.12178 -0.02781 -0.06818 0.04767 97 10 H 1S -0.35252 0.11069 -0.00015 -0.06233 -0.11223 98 2S -0.38170 0.03413 0.03907 -0.00867 -0.02365 99 11 H 1S -0.10081 0.00252 -0.08125 0.04786 0.57719 100 2S 0.12205 -0.14058 0.02731 -0.02727 0.09866 101 12 H 1S 0.10184 0.00584 0.08108 0.04422 -0.57739 102 2S -0.12070 -0.14068 -0.02672 -0.02905 -0.09856 103 13 C 1S -0.02075 0.03148 0.00462 -0.00057 0.00264 104 2S -0.29248 -0.10007 0.04862 -0.16228 0.10717 105 2PX 0.02474 -0.01073 -0.00461 -0.02037 0.04354 106 2PY 0.02558 0.10345 0.03427 0.12151 -0.10446 107 2PZ 0.03302 0.01254 0.02325 -0.03659 -0.05676 108 3S 0.85834 -0.34971 -0.32318 0.25854 -0.10971 109 3PX -0.33657 -0.14838 0.21963 -0.19752 -0.55076 110 3PY -0.30536 -0.31263 -0.06076 -0.10140 0.68756 111 3PZ -0.10420 0.00112 -0.05972 0.07070 0.21243 112 4XX -0.08339 -0.30426 0.02559 -0.01124 0.02477 113 4YY 0.00004 0.35076 -0.01970 0.22539 0.02559 114 4ZZ 0.09774 -0.04393 -0.00670 -0.20784 -0.08042 115 4XY 0.12279 -0.19953 -0.05644 -0.15768 0.02308 116 4XZ -0.04186 0.19888 0.03610 -0.09222 -0.13071 117 4YZ 0.07703 -0.03465 0.05717 0.09524 -0.27481 118 14 H 1S 0.01194 0.30348 -0.06330 0.11357 0.14883 119 2S 0.06440 0.01635 0.08147 -0.02477 -0.00902 120 15 H 1S -0.13478 0.18516 0.06105 -0.12343 -0.11530 121 2S -0.09600 -0.03535 0.10367 -0.07614 -0.29538 122 16 C 1S 0.02086 0.03144 -0.00483 -0.00036 -0.00252 123 2S 0.29290 -0.10199 -0.04828 -0.15996 -0.10483 124 2PX -0.02428 -0.01051 0.00483 -0.02082 -0.04351 125 2PY 0.02629 -0.10257 0.03497 -0.12234 -0.10377 126 2PZ -0.03267 0.01248 -0.02312 -0.03694 0.05636 127 3S -0.86171 -0.34053 0.32605 0.24780 0.10535 128 3PX 0.33648 -0.15259 -0.21908 -0.19394 0.55267 129 3PY -0.30658 0.31099 -0.06251 0.10399 0.68691 130 3PZ 0.10487 0.00034 0.05939 0.07335 -0.21091 131 4XX 0.08385 -0.30400 -0.02402 -0.01069 -0.02463 132 4YY -0.00092 0.35016 0.01731 0.22493 -0.02518 133 4ZZ -0.09711 -0.04364 0.00754 -0.20780 0.07971 134 4XY 0.12179 0.20033 -0.05766 0.15856 0.02225 135 4XZ 0.04147 0.19948 -0.03736 -0.09098 0.13269 136 4YZ 0.07795 0.03757 0.05675 -0.09621 -0.27369 137 17 H 1S -0.01159 0.30447 0.06142 0.11336 -0.14901 138 2S -0.06481 0.01622 -0.08150 -0.02460 0.00954 139 18 H 1S 0.13517 0.18420 -0.06229 -0.12212 0.11724 140 2S 0.09552 -0.03736 -0.10352 -0.07423 0.29587 141 19 O 1S 0.01211 0.00703 -0.02585 -0.00287 0.00158 142 2S -0.03378 0.03893 0.18792 -0.19283 -0.02409 143 2PX 0.01454 -0.00251 0.18506 0.06151 0.07493 144 2PY 0.19540 0.01135 -0.23696 0.05206 0.00470 145 2PZ -0.04040 -0.00316 0.17031 0.01845 -0.01912 146 3S -0.11037 -0.22782 0.05020 0.43519 -0.16272 147 3PX 0.00482 0.10334 -0.25197 -0.09308 0.03076 148 3PY -0.34736 0.02650 0.21594 -0.16798 -0.06407 149 3PZ 0.14943 0.03914 -0.23307 0.00760 0.12057 150 4XX -0.08233 0.06519 0.07016 -0.04272 0.02177 151 4YY 0.37539 0.01194 -0.17347 -0.06008 0.03715 152 4ZZ -0.24121 -0.03267 0.09417 0.01147 -0.04276 153 4XY 0.24540 -0.01663 0.19215 0.04243 0.05485 154 4XZ -0.14257 0.01262 -0.07059 0.04360 -0.11030 155 4YZ 0.12193 0.01482 0.14360 -0.00005 0.06708 156 20 O 1S -0.01216 0.00734 0.02577 -0.00292 -0.00143 157 2S 0.03464 0.04128 -0.18863 -0.19402 0.02225 158 2PX -0.01542 -0.00386 -0.18572 0.06101 -0.07398 159 2PY 0.19624 -0.01236 -0.23587 -0.05188 0.00449 160 2PZ 0.04069 -0.00460 -0.17128 0.01853 0.01973 161 3S 0.10995 -0.24013 -0.04669 0.43926 0.16351 162 3PX -0.00207 0.10791 0.25233 -0.09413 -0.03145 163 3PY -0.34811 -0.02739 0.21525 0.16657 -0.06485 164 3PZ -0.14959 0.04254 0.23360 0.00633 -0.12138 165 4XX 0.08242 0.06561 -0.07035 -0.04324 -0.02149 166 4YY -0.37685 0.01454 0.17216 -0.06208 -0.03839 167 4ZZ 0.24318 -0.03368 -0.09298 0.01308 0.04351 168 4XY 0.24538 0.01706 0.19267 -0.04048 0.05495 169 4XZ 0.14177 0.01321 0.07088 0.04451 0.11155 170 4YZ 0.11896 -0.01353 0.14453 0.00055 0.06726 171 21 C 1S 0.00004 0.00425 0.00004 0.00729 0.00012 172 2S 0.00029 -0.02702 -0.00001 0.06131 0.00021 173 2PX 0.00040 0.03252 0.00023 0.02103 0.00025 174 2PY 0.01697 0.00073 0.36055 0.00040 0.04146 175 2PZ 0.00008 -0.00649 0.00085 0.00442 -0.00005 176 3S -0.00164 -0.04026 -0.00084 -0.39844 -0.00129 177 3PX -0.00138 -0.12001 -0.00032 0.12724 0.00008 178 3PY 0.08373 -0.00076 -0.25675 -0.00067 -0.09382 179 3PZ 0.00122 0.07906 -0.00026 0.02958 -0.00033 180 4XX 0.00119 0.05021 0.00043 -0.04011 0.00045 181 4YY -0.00204 -0.01191 -0.00222 0.06068 0.00015 182 4ZZ 0.00094 -0.02442 0.00186 -0.02112 -0.00048 183 4XY -0.03447 0.00143 0.56068 0.00084 0.10069 184 4XZ 0.00083 0.02320 0.00169 -0.04308 0.00080 185 4YZ -0.01756 0.00112 0.43961 0.00105 0.13813 186 22 H 1S -0.00065 0.01437 -0.00019 0.05792 0.00112 187 2S -0.00013 -0.05462 0.00008 0.06041 -0.00018 188 23 H 1S 0.00004 0.01287 0.00041 0.02404 0.00015 189 2S 0.00108 0.07936 0.00008 0.01485 0.00020 141 142 143 144 145 V V V V V Eigenvalues -- 1.99396 2.00537 2.02755 2.03241 2.05746 1 1 C 1S -0.00572 -0.00132 -0.00882 0.00811 0.03553 2 2S -0.01318 -0.00784 -0.13301 0.50361 0.27003 3 2PX -0.00995 -0.00362 -0.01849 0.13031 0.01033 4 2PY 0.00296 -0.02247 0.00682 0.10921 0.16822 5 2PZ 0.00480 0.00875 0.02761 0.11635 0.06649 6 3S 0.17592 0.12156 0.09002 -1.60718 -1.29759 7 3PX 0.03844 0.00370 0.16110 -0.45987 -0.49605 8 3PY 0.01546 -0.02793 0.03479 -0.88852 -0.11173 9 3PZ 0.01834 -0.08465 0.10860 -0.56368 -0.44189 10 4XX 0.02952 0.00986 0.05927 -0.00945 0.07260 11 4YY -0.06476 0.05132 -0.05235 0.12512 -0.12041 12 4ZZ 0.05139 -0.07323 -0.00719 -0.12375 0.15090 13 4XY 0.07401 0.08272 -0.10658 -0.11117 -0.11574 14 4XZ 0.02879 -0.03347 0.02464 -0.11695 -0.34666 15 4YZ 0.07307 0.05802 -0.13149 0.02479 -0.20156 16 2 C 1S -0.01535 0.00895 0.00039 0.02166 -0.02751 17 2S -0.02241 0.09563 -0.09315 -0.04863 -0.75148 18 2PX -0.01512 -0.04384 0.07272 -0.06677 -0.05591 19 2PY 0.05092 0.01649 -0.04244 -0.04578 -0.12239 20 2PZ 0.00131 -0.08139 0.08506 -0.18231 -0.02968 21 3S 0.39873 -0.31824 -0.05036 0.03382 2.04709 22 3PX 0.24425 -0.11328 0.01314 -0.22975 -0.07149 23 3PY -0.35563 0.03488 -0.04427 0.61645 1.16331 24 3PZ 0.00905 0.20645 -0.19552 0.59802 -0.18104 25 4XX -0.04358 -0.07079 0.02243 -0.08814 0.05313 26 4YY 0.01076 0.01225 0.03692 -0.14615 -0.19940 27 4ZZ 0.01189 0.08806 -0.07047 0.26598 0.22037 28 4XY -0.08997 -0.02395 0.09408 0.03376 0.02581 29 4XZ -0.07408 -0.01294 0.08373 -0.02767 -0.08572 30 4YZ 0.05344 0.07052 -0.09086 0.33315 -0.03083 31 3 C 1S -0.01583 0.00912 -0.00093 -0.02136 -0.02783 32 2S -0.02745 0.09706 -0.09240 0.06548 -0.74852 33 2PX -0.01531 -0.04397 0.07640 0.06391 -0.05380 34 2PY -0.05026 -0.01644 0.03980 -0.05089 0.12203 35 2PZ 0.00180 -0.08144 0.09517 0.17856 -0.02671 36 3S 0.41676 -0.32409 -0.04377 -0.05848 2.03770 37 3PX 0.24567 -0.11083 0.02618 0.22839 -0.07250 38 3PY 0.35723 -0.03340 0.07782 0.62863 -1.14904 39 3PZ 0.00587 0.20724 -0.22792 -0.58471 -0.19448 40 4XX -0.04415 -0.06980 0.02685 0.08715 0.05192 41 4YY 0.01367 0.01287 0.04631 0.14440 -0.19643 42 4ZZ 0.00980 0.08676 -0.08549 -0.26362 0.21733 43 4XY 0.09201 0.02244 -0.09219 0.03898 -0.02317 44 4XZ -0.07486 -0.01281 0.08491 0.02499 -0.08403 45 4YZ -0.05199 -0.07011 0.10953 0.32866 0.03508 46 4 C 1S -0.00574 -0.00136 -0.00930 -0.00809 0.03531 47 2S -0.01572 -0.00734 -0.16031 -0.50030 0.25829 48 2PX -0.01059 -0.00317 -0.02555 -0.12927 0.00686 49 2PY -0.00112 0.02224 -0.00039 0.11287 -0.16617 50 2PZ 0.00433 0.00899 0.02130 -0.11872 0.06337 51 3S 0.17959 0.12421 0.17660 1.61496 -1.25891 52 3PX 0.03583 0.00529 0.18390 0.45498 -0.48541 53 3PY -0.02302 0.02950 -0.08512 -0.89117 0.09562 54 3PZ 0.01613 -0.08307 0.13588 0.56053 -0.42785 55 4XX 0.02968 0.00930 0.06085 0.00453 0.07146 56 4YY -0.06507 0.05217 -0.05996 -0.11887 -0.12452 57 4ZZ 0.05165 -0.07347 -0.00093 0.12090 0.15619 58 4XY -0.07563 -0.08290 0.09931 -0.11907 0.11496 59 4XZ 0.02981 -0.03404 0.03239 0.12004 -0.34279 60 4YZ -0.07445 -0.05709 0.13211 0.01314 0.20096 61 5 H 1S -0.08716 -0.05719 0.11238 0.04840 0.26017 62 2S 0.00628 -0.03014 0.02807 -0.26981 -0.18953 63 6 H 1S -0.08906 -0.05704 0.10849 -0.05792 0.25855 64 2S 0.00675 -0.02992 0.04215 0.27090 -0.18376 65 7 C 1S 0.01119 0.00042 0.00570 -0.01095 0.02032 66 2S -0.26574 0.18681 0.24819 -0.25077 0.28580 67 2PX -0.11772 0.01592 -0.04684 0.04800 -0.09322 68 2PY -0.07005 0.22688 0.21241 -0.00618 0.02945 69 2PZ -0.02541 0.02408 0.04375 -0.01560 -0.00897 70 3S -0.54583 0.27214 -0.22793 0.49849 -0.86948 71 3PX 0.27619 -0.11918 0.20872 -0.36229 0.14326 72 3PY 0.80100 -0.53364 -0.15329 -0.33797 0.12825 73 3PZ 0.47537 -0.04800 0.00806 -0.05056 -0.33214 74 4XX 0.16080 0.12019 0.27957 0.10014 -0.13114 75 4YY -0.04253 -0.35599 -0.36369 -0.00250 0.04657 76 4ZZ -0.09220 0.29860 0.10476 -0.09626 0.02623 77 4XY -0.15736 0.02582 -0.09033 0.03797 -0.04414 78 4XZ 0.10195 -0.02143 0.10173 0.04276 0.30658 79 4YZ -0.42177 0.02167 -0.13166 0.00002 0.03780 80 8 H 1S 0.59364 -0.10895 0.18117 -0.14072 -0.02695 81 2S 0.33423 -0.18931 -0.06069 -0.12147 0.08012 82 9 C 1S 0.01190 0.00026 0.00647 0.01035 0.02046 83 2S -0.25691 0.18553 0.26216 0.23521 0.28455 84 2PX -0.11862 0.01547 -0.05029 -0.04373 -0.09206 85 2PY 0.07136 -0.22651 -0.21170 0.00571 -0.02958 86 2PZ -0.02475 0.02293 0.04340 0.01311 -0.00946 87 3S -0.58418 0.27557 -0.26619 -0.47367 -0.85560 88 3PX 0.27066 -0.11693 0.22846 0.34775 0.15228 89 3PY -0.79528 0.53521 0.14106 -0.34174 -0.13970 90 3PZ 0.46726 -0.04752 0.00714 0.05095 -0.32147 91 4XX 0.16070 0.11990 0.27432 -0.11461 -0.13128 92 4YY -0.04608 -0.35596 -0.36457 0.02251 0.04708 93 4ZZ -0.08898 0.29865 0.11050 0.09014 0.02758 94 4XY 0.15854 -0.02738 0.09118 0.03183 0.04313 95 4XZ 0.10176 -0.02019 0.10133 -0.05275 0.30198 96 4YZ 0.42051 -0.02380 0.12896 -0.00966 -0.03780 97 10 H 1S 0.59531 -0.11076 0.18721 0.12729 -0.02322 98 2S 0.33433 -0.18956 -0.05582 0.12286 0.08379 99 11 H 1S -0.17499 0.04722 -0.01705 -0.23146 0.15886 100 2S -0.15797 0.03226 -0.07035 -0.19625 0.23722 101 12 H 1S -0.17038 0.04687 -0.00249 0.23038 0.16322 102 2S -0.15640 0.03300 -0.05932 0.19756 0.24013 103 13 C 1S 0.00778 0.00141 -0.00914 -0.01845 0.02119 104 2S 0.26369 -0.11096 0.06779 0.38343 -0.16541 105 2PX 0.05759 0.04688 -0.04305 -0.00155 0.02146 106 2PY -0.03639 0.00073 -0.02428 0.01407 0.00546 107 2PZ -0.04928 0.03580 -0.01689 -0.24448 0.12486 108 3S -0.43624 0.10729 0.13789 0.12187 -0.50066 109 3PX -0.17556 0.10123 -0.03500 -0.54847 0.05612 110 3PY -0.09626 0.00852 0.07776 -0.05896 -0.00253 111 3PZ 0.15016 -0.11519 0.00632 0.44862 0.15091 112 4XX 0.02855 -0.09332 0.12511 0.04400 -0.14239 113 4YY -0.04896 0.05543 -0.11266 0.11651 0.15981 114 4ZZ 0.00018 0.02998 -0.01475 -0.21010 0.03955 115 4XY 0.04391 0.16291 -0.10211 0.31418 -0.04899 116 4XZ 0.08015 0.08919 -0.04026 -0.19964 -0.09549 117 4YZ 0.06753 -0.07265 0.05264 -0.02349 -0.17409 118 14 H 1S -0.01409 -0.07527 -0.01535 0.04548 0.17565 119 2S 0.15283 -0.06477 0.01456 0.12413 -0.04566 120 15 H 1S 0.04024 0.14931 -0.12580 -0.13289 0.04933 121 2S -0.04976 -0.00804 0.02832 -0.17483 0.03148 122 16 C 1S 0.00791 0.00145 -0.00810 0.01853 0.02145 123 2S 0.26272 -0.11137 0.04639 -0.38449 -0.17190 124 2PX 0.05801 0.04651 -0.04289 0.00359 0.02186 125 2PY 0.03696 -0.00090 0.02559 0.01208 -0.00588 126 2PZ -0.04860 0.03639 -0.00333 0.24324 0.12866 127 3S -0.43694 0.10625 0.13300 -0.11929 -0.50523 128 3PX -0.17773 0.10678 -0.00557 0.55225 0.06268 129 3PY 0.09212 -0.00848 -0.08293 -0.05558 0.00094 130 3PZ 0.14994 -0.11719 -0.01855 -0.45100 0.14553 131 4XX 0.02836 -0.09308 0.12288 -0.04505 -0.14328 132 4YY -0.04904 0.05546 -0.11891 -0.11347 0.15651 133 4ZZ 0.00056 0.02977 -0.00364 0.20742 0.04462 134 4XY -0.04333 -0.16194 0.11910 0.30496 0.05455 135 4XZ 0.08002 0.08930 -0.02942 0.20334 -0.09202 136 4YZ -0.06658 0.07284 -0.05283 -0.02472 0.17256 137 17 H 1S -0.01325 -0.07637 -0.01761 -0.04978 0.17575 138 2S 0.15286 -0.06592 0.00703 -0.12550 -0.04772 139 18 H 1S 0.03986 0.15035 -0.11838 0.13908 0.05037 140 2S -0.05125 -0.00615 0.03710 0.17339 0.03367 141 19 O 1S 0.02025 0.01469 0.02110 -0.00689 -0.00627 142 2S -0.30354 0.31596 0.17587 -0.09444 -0.27623 143 2PX 0.08707 -0.01169 0.24485 0.04257 0.08575 144 2PY 0.05564 -0.03146 -0.04554 -0.04245 0.02520 145 2PZ 0.16030 0.13273 0.06604 -0.03217 0.07365 146 3S 0.28643 -0.91066 -0.67674 0.24560 0.72101 147 3PX -0.01824 0.09341 -0.46262 -0.15368 -0.22930 148 3PY 0.12546 0.21485 0.29196 0.05778 -0.11516 149 3PZ -0.35408 -0.36442 -0.00033 0.02197 -0.17191 150 4XX 0.04805 0.10231 -0.01310 0.06922 -0.03468 151 4YY -0.10618 0.14687 0.00684 -0.12650 -0.07557 152 4ZZ 0.01029 -0.09936 0.12742 0.00632 -0.01660 153 4XY -0.15842 -0.08110 0.25440 -0.08263 0.00195 154 4XZ 0.17824 0.01458 -0.00182 -0.11166 0.03725 155 4YZ 0.08271 0.32001 -0.06055 -0.00404 0.02926 156 20 O 1S 0.02046 0.01465 0.02147 0.00562 -0.00630 157 2S -0.30047 0.31667 0.18253 0.08906 -0.28050 158 2PX 0.08763 -0.01239 0.24159 -0.05769 0.08630 159 2PY -0.05592 0.03147 0.04354 -0.04457 -0.02752 160 2PZ 0.15997 0.13290 0.06756 0.02613 0.07469 161 3S 0.27319 -0.91062 -0.69367 -0.21645 0.73271 162 3PX -0.01544 0.09381 -0.45232 0.18170 -0.23107 163 3PY -0.12664 -0.21476 -0.29051 0.07370 0.12103 164 3PZ -0.35142 -0.36612 -0.00223 -0.01665 -0.17357 165 4XX 0.04980 0.10205 -0.01688 -0.06816 -0.03664 166 4YY -0.10509 0.14799 0.01305 0.12738 -0.07477 167 4ZZ 0.00919 -0.10033 0.12818 -0.01369 -0.01729 168 4XY 0.15739 0.08199 -0.25703 -0.06991 -0.00340 169 4XZ 0.17911 0.01551 0.00329 0.10983 0.03859 170 4YZ -0.08284 -0.31833 0.06048 -0.00523 -0.03022 171 21 C 1S 0.02942 -0.04188 -0.03794 0.00101 0.00106 172 2S 0.07108 -0.17169 0.01532 -0.00071 0.01815 173 2PX 0.04662 -0.11698 -0.10128 0.00268 0.02117 174 2PY -0.00028 0.00023 0.00080 0.01672 0.00059 175 2PZ -0.02180 0.00025 -0.15512 0.00439 0.00191 176 3S -0.35563 1.27309 1.12774 -0.03060 -0.13811 177 3PX -0.34959 -0.75681 0.42988 -0.00946 -0.09325 178 3PY -0.00034 -0.00082 0.00011 -0.01286 -0.00046 179 3PZ 0.47595 0.50761 -0.50226 0.01041 0.25027 180 4XX -0.11507 -0.31200 0.26264 -0.00595 -0.12446 181 4YY 0.26416 -0.04625 -0.11493 0.00245 0.02635 182 4ZZ -0.12389 0.36990 -0.11517 0.00262 0.09021 183 4XY -0.00032 0.00053 0.00087 0.00295 0.00006 184 4XZ 0.12850 -0.07592 -0.31725 0.00870 -0.03101 185 4YZ 0.00036 -0.00044 0.00183 0.06094 0.00046 186 22 H 1S 0.05282 -0.64096 0.05350 -0.00019 -0.10580 187 2S -0.22918 -0.24771 0.04521 -0.00012 -0.04902 188 23 H 1S 0.28849 0.20540 -0.56630 0.01400 0.11182 189 2S 0.23826 0.14080 -0.25690 0.00569 0.08202 146 147 148 149 150 V V V V V Eigenvalues -- 2.10416 2.12865 2.15878 2.16381 2.21805 1 1 C 1S -0.00786 -0.00613 -0.00198 -0.00047 -0.00483 2 2S -0.44209 0.00536 0.07705 0.06262 0.04652 3 2PX -0.05487 -0.00693 0.09606 0.02375 0.02552 4 2PY -0.12796 0.03897 0.01278 -0.01515 0.06577 5 2PZ -0.04907 0.00150 0.06789 0.00090 -0.01340 6 3S -0.00827 0.28906 0.40658 0.04756 0.14348 7 3PX 0.15499 0.05406 0.07844 -0.03238 0.20729 8 3PY 0.26698 -0.14596 0.31068 0.01787 -0.00587 9 3PZ 0.12975 0.14904 0.13032 -0.08944 0.00904 10 4XX -0.04262 -0.03944 0.08186 -0.01234 0.13654 11 4YY 0.26063 -0.11034 0.06762 0.03946 0.04845 12 4ZZ -0.24284 0.17208 -0.08345 -0.05704 -0.20708 13 4XY -0.20918 -0.01458 0.12447 0.07788 0.14183 14 4XZ 0.01053 0.15224 -0.17408 -0.05044 -0.00269 15 4YZ -0.11649 -0.02560 -0.08539 0.09839 -0.22568 16 2 C 1S -0.02277 -0.00268 -0.01292 0.00070 0.00134 17 2S -0.29105 -0.12703 0.05556 0.25259 -0.04378 18 2PX 0.09172 -0.00864 -0.03125 -0.01099 0.00983 19 2PY -0.00407 -0.03931 0.10895 0.08002 0.02181 20 2PZ 0.20422 0.02825 0.08222 -0.04448 0.01059 21 3S 0.81669 0.13334 0.17669 -0.23504 -0.03411 22 3PX 0.02245 0.44098 0.47077 -0.16275 0.12991 23 3PY 0.36966 -0.17106 -0.46902 -0.19158 -0.14673 24 3PZ -0.12239 -0.07152 -0.31231 0.14532 0.06131 25 4XX 0.24617 -0.01294 0.19246 -0.07357 0.20294 26 4YY -0.15402 0.11736 -0.04125 -0.06870 -0.10948 27 4ZZ -0.07767 -0.14255 -0.15585 0.11167 -0.09156 28 4XY 0.00832 0.10057 0.22822 -0.15012 0.01124 29 4XZ 0.02436 0.08006 -0.17265 -0.10390 -0.00976 30 4YZ -0.05550 -0.06457 0.00852 0.08135 -0.00001 31 3 C 1S -0.02246 -0.00305 0.01385 0.00046 -0.00095 32 2S -0.28580 -0.13016 -0.04578 0.25130 0.04813 33 2PX 0.09269 -0.00831 0.03248 -0.01185 -0.00952 34 2PY 0.00321 0.03960 0.10841 -0.08060 0.02197 35 2PZ 0.20414 0.02890 -0.08253 -0.04437 -0.01056 36 3S 0.79696 0.14695 -0.21328 -0.22439 0.01732 37 3PX 0.02016 0.43887 -0.47665 -0.15922 -0.13257 38 3PY -0.36200 0.16302 -0.45560 0.19017 -0.14196 39 3PZ -0.12182 -0.07104 0.31670 0.14317 -0.05953 40 4XX 0.24410 -0.01348 -0.19293 -0.07143 -0.20148 41 4YY -0.15386 0.11633 0.04053 -0.06981 0.10824 42 4ZZ -0.07658 -0.14164 0.15711 0.11038 0.09096 43 4XY -0.00813 -0.09860 0.23038 0.14839 0.01374 44 4XZ 0.02561 0.08113 0.17276 -0.10519 0.00994 45 4YZ 0.05418 0.06604 0.00699 -0.08200 -0.00118 46 4 C 1S -0.00804 -0.00606 0.00154 -0.00041 0.00465 47 2S -0.44461 0.00392 -0.07981 0.06453 -0.04840 48 2PX -0.05489 -0.00840 -0.09574 0.02473 -0.02550 49 2PY 0.12788 -0.03910 0.01516 0.01480 0.06608 50 2PZ -0.04907 0.00061 -0.06800 0.00158 0.01307 51 3S 0.00959 0.28152 -0.38963 0.04083 -0.13546 52 3PX 0.16070 0.05301 -0.07081 -0.03606 -0.20345 53 3PY -0.27151 0.14640 0.31101 -0.01720 -0.00449 54 3PZ 0.13594 0.14648 -0.12493 -0.09243 -0.00731 55 4XX -0.04271 -0.03878 -0.08176 -0.01293 -0.13399 56 4YY 0.25935 -0.11111 -0.06629 0.04098 -0.04829 57 4ZZ -0.24149 0.17180 0.08067 -0.05746 0.20424 58 4XY 0.21115 0.01477 0.12307 -0.07892 0.14217 59 4XZ 0.01199 0.15302 0.17831 -0.05269 0.00478 60 4YZ 0.11734 0.02445 -0.08764 -0.09685 -0.22785 61 5 H 1S 0.21333 -0.08257 0.10989 -0.05969 0.07848 62 2S 0.04630 0.03368 0.05387 -0.03251 0.01031 63 6 H 1S 0.21345 -0.08260 -0.11247 -0.05901 -0.08002 64 2S 0.04833 0.03308 -0.05209 -0.03360 -0.00945 65 7 C 1S 0.01394 -0.00627 -0.00200 -0.03271 0.01125 66 2S 0.15463 -0.24008 0.11643 -0.54025 0.16903 67 2PX -0.08382 0.01215 -0.18511 0.00451 -0.02573 68 2PY -0.03840 -0.14971 0.02337 -0.21503 -0.06567 69 2PZ -0.04755 -0.04814 -0.04678 -0.07016 0.04143 70 3S -0.56025 0.04738 -0.12986 0.71086 -0.95972 71 3PX 0.27311 0.14752 0.57184 0.26485 -0.16673 72 3PY 0.19355 0.35194 0.63114 0.37553 -0.51031 73 3PZ -0.03763 0.19480 0.03133 0.41684 -0.38174 74 4XX -0.08875 -0.12870 -0.04811 0.12958 0.05005 75 4YY 0.08118 0.14882 0.02170 0.21109 -0.05515 76 4ZZ -0.01817 -0.01976 -0.06518 -0.36915 -0.01561 77 4XY -0.04018 -0.05877 -0.04656 -0.00867 -0.20510 78 4XZ 0.11948 0.07468 0.43882 0.14520 -0.05703 79 4YZ 0.04882 0.01907 -0.03942 -0.00885 0.28518 80 8 H 1S 0.00298 0.01457 0.10225 0.05452 -0.12738 81 2S 0.18560 0.13563 0.23819 0.17117 -0.13306 82 9 C 1S 0.01366 -0.00613 0.00118 -0.03264 -0.01152 83 2S 0.14751 -0.23910 -0.12416 -0.53790 -0.17297 84 2PX -0.08252 0.01295 0.18598 0.00272 0.02570 85 2PY 0.03825 0.14997 0.02397 0.21481 -0.06497 86 2PZ -0.04810 -0.04762 0.04694 -0.06959 -0.04149 87 3S -0.53275 0.04085 0.15260 0.70514 0.96860 88 3PX 0.27353 0.14668 -0.57170 0.26772 0.16638 89 3PY -0.20024 -0.35012 0.63449 -0.38340 -0.51135 90 3PZ -0.02890 0.19301 -0.02060 0.41551 0.38485 91 4XX -0.08695 -0.12900 0.05193 0.12894 -0.04997 92 4YY 0.08164 0.14896 -0.02267 0.21144 0.05322 93 4ZZ -0.01910 -0.01937 0.06225 -0.36967 0.01771 94 4XY 0.03894 0.05883 -0.04611 0.00949 -0.20655 95 4XZ 0.11816 0.07349 -0.44112 0.14886 0.05584 96 4YZ -0.04729 -0.01872 -0.03786 0.01045 0.28805 97 10 H 1S 0.00342 0.01464 -0.10189 0.05642 0.12920 98 2S 0.18629 0.13527 -0.23857 0.17355 0.13254 99 11 H 1S 0.10844 -0.12898 0.07899 0.01436 -0.03928 100 2S 0.03008 -0.12205 0.22399 -0.02350 0.11033 101 12 H 1S 0.10852 -0.12955 -0.07773 0.01422 0.04052 102 2S 0.03022 -0.12359 -0.22610 -0.02246 -0.11015 103 13 C 1S 0.00850 -0.00957 0.00527 0.01300 0.00553 104 2S 0.31237 0.31678 0.02925 -0.04756 -0.07175 105 2PX 0.00613 -0.00875 -0.01305 0.03218 -0.04031 106 2PY -0.09490 -0.12954 -0.05791 0.05761 0.00471 107 2PZ -0.02190 -0.09998 0.04712 0.01660 0.04618 108 3S -0.45954 -0.09214 -0.35715 -0.15435 0.01169 109 3PX 0.27413 -0.49342 0.28959 0.04454 0.21797 110 3PY 0.17060 0.18760 0.11765 -0.16667 0.05758 111 3PZ 0.36358 0.33921 -0.15937 -0.09137 -0.01784 112 4XX 0.42115 -0.03213 -0.22671 -0.05589 0.04840 113 4YY -0.09359 -0.19580 0.05458 0.11101 -0.00431 114 4ZZ -0.32341 0.15898 0.14616 -0.01874 -0.01230 115 4XY 0.13318 -0.36584 0.09864 0.15561 -0.09578 116 4XZ 0.06386 -0.18135 -0.00496 0.03452 -0.13019 117 4YZ 0.06153 0.08730 -0.14694 0.00880 -0.06470 118 14 H 1S -0.27922 0.32564 0.06703 -0.07087 -0.00896 119 2S -0.07094 -0.06084 -0.05167 0.15567 -0.05509 120 15 H 1S 0.05136 -0.35311 0.15840 0.13039 -0.05181 121 2S 0.03598 -0.17004 0.03861 0.01885 0.08107 122 16 C 1S 0.00839 -0.00978 -0.00535 0.01292 -0.00556 123 2S 0.31199 0.31332 -0.03098 -0.04747 0.07137 124 2PX 0.00664 -0.00867 0.01275 0.03185 0.03994 125 2PY 0.09509 0.12943 -0.05907 -0.05738 0.00448 126 2PZ -0.02150 -0.09968 -0.04800 0.01636 -0.04679 127 3S -0.46242 -0.07725 0.36438 -0.15136 -0.00802 128 3PX 0.27094 -0.49398 -0.28814 0.04699 -0.21894 129 3PY -0.17115 -0.18392 0.12006 0.16803 0.05784 130 3PZ 0.36520 0.33675 0.15335 -0.09430 0.01654 131 4XX 0.42033 -0.03089 0.22448 -0.05839 -0.05031 132 4YY -0.09265 -0.19695 -0.05346 0.11207 0.00523 133 4ZZ -0.32374 0.15931 -0.14507 -0.01759 0.01334 134 4XY -0.13671 0.36737 0.09543 -0.15697 -0.09531 135 4XZ 0.06113 -0.17916 0.00668 0.03404 0.12913 136 4YZ -0.06107 -0.08912 -0.14688 -0.00801 -0.06521 137 17 H 1S -0.27826 0.32458 -0.06861 -0.07102 0.01030 138 2S -0.07017 -0.06129 0.05361 0.15569 0.05524 139 18 H 1S 0.05062 -0.35410 -0.15582 0.13152 0.05104 140 2S 0.03506 -0.17016 -0.03810 0.01952 -0.08145 141 19 O 1S -0.00310 -0.00191 -0.01270 -0.00857 0.00402 142 2S -0.11559 0.13468 0.29873 0.24833 0.08615 143 2PX 0.01520 -0.01591 -0.12944 0.08965 -0.03698 144 2PY 0.00746 -0.05008 -0.09512 -0.13336 -0.02073 145 2PZ 0.03267 0.08473 -0.09627 0.05234 0.07389 146 3S 0.27587 -0.33384 -0.28515 -0.33253 -0.35422 147 3PX -0.02064 0.19187 0.22293 0.07560 0.22901 148 3PY -0.03530 0.14935 0.04882 0.15373 0.12540 149 3PZ -0.11096 -0.24574 0.14583 0.14324 -0.18156 150 4XX 0.16003 0.12644 -0.04734 0.15598 0.14668 151 4YY -0.02617 0.04936 0.08887 -0.01258 -0.00050 152 4ZZ -0.18337 -0.14548 0.02059 -0.12160 -0.12151 153 4XY -0.08151 -0.17369 0.06943 0.05444 -0.26479 154 4XZ -0.01540 -0.02068 -0.16204 -0.06475 0.05977 155 4YZ 0.08164 0.18250 -0.04664 0.01595 0.26178 156 20 O 1S -0.00324 -0.00185 0.01276 -0.00865 -0.00395 157 2S -0.11907 0.13395 -0.29342 0.25174 -0.08424 158 2PX 0.01595 -0.01536 0.12995 0.08832 0.03725 159 2PY -0.00779 0.04944 -0.09417 0.13354 -0.01997 160 2PZ 0.03263 0.08528 0.09552 0.05191 -0.07406 161 3S 0.28770 -0.33417 0.27284 -0.33814 0.34873 162 3PX -0.02498 0.19122 -0.22035 0.07878 -0.22778 163 3PY 0.03772 -0.14870 0.04707 -0.15439 0.12366 164 3PZ -0.11181 -0.24654 -0.14074 0.14472 0.18334 165 4XX 0.15991 0.12667 0.04797 0.15578 -0.14965 166 4YY -0.02720 0.05005 -0.08819 -0.01095 -0.00018 167 4ZZ -0.18370 -0.14649 -0.02028 -0.12236 0.12591 168 4XY 0.08157 0.17359 0.06746 -0.05514 -0.26515 169 4XZ -0.01617 -0.01934 0.16101 -0.06606 -0.05994 170 4YZ -0.08108 -0.18139 -0.04628 -0.01532 0.26188 171 21 C 1S 0.00802 -0.00167 0.00004 0.01046 0.00002 172 2S 0.00382 -0.08977 0.00361 0.59364 0.00107 173 2PX 0.03343 0.08950 -0.00124 -0.13414 -0.00035 174 2PY 0.00014 0.00003 0.05347 -0.00002 0.01359 175 2PZ 0.01623 0.00431 -0.00037 -0.07322 -0.00006 176 3S -0.18958 0.19546 -0.00345 -0.71890 -0.00089 177 3PX -0.29156 -0.73714 0.00679 0.77918 0.00246 178 3PY -0.00077 -0.00132 -0.09038 -0.00035 0.00344 179 3PZ 0.47282 0.80965 -0.00244 0.25501 -0.00128 180 4XX -0.11295 -0.11089 0.00171 0.19995 -0.00090 181 4YY 0.03553 -0.12413 -0.00156 -0.32515 -0.00151 182 4ZZ 0.09458 0.28524 -0.00052 0.08210 0.00228 183 4XY -0.00021 0.00043 0.13642 0.00064 -0.41672 184 4XZ -0.04013 -0.27049 -0.00224 -0.60182 -0.00134 185 4YZ 0.00010 -0.00037 0.00230 -0.00076 0.49145 186 22 H 1S -0.18592 -0.53995 0.00129 -0.08011 0.00005 187 2S -0.14620 -0.16856 0.00112 0.01683 0.00093 188 23 H 1S 0.18366 0.14003 -0.00294 -0.38167 -0.00067 189 2S 0.19470 0.42106 -0.00207 -0.05978 -0.00100 151 152 153 154 155 V V V V V Eigenvalues -- 2.24011 2.25826 2.27021 2.30435 2.31428 1 1 C 1S 0.00335 0.00626 0.00670 0.01508 -0.03470 2 2S 0.24387 0.27794 -0.01074 0.27985 -0.63542 3 2PX 0.05361 0.07143 -0.05614 0.11963 -0.08951 4 2PY 0.03533 0.08768 -0.00058 -0.02328 0.06042 5 2PZ 0.08047 0.05097 -0.03570 0.06730 -0.13391 6 3S -0.30765 -0.18142 -1.35510 -0.66436 3.46549 7 3PX -0.26427 -0.15337 -0.16384 -0.14688 1.55449 8 3PY -0.06176 -0.07518 -0.34934 -0.10826 1.29567 9 3PZ -0.07757 -0.00646 -0.79420 -0.27403 1.31768 10 4XX -0.20642 -0.02586 0.38129 0.14105 0.16150 11 4YY -0.05617 -0.18475 -0.07279 0.04733 0.04035 12 4ZZ 0.23406 0.21776 -0.35232 -0.13116 -0.14741 13 4XY 0.04044 -0.01123 0.07192 0.21134 0.19999 14 4XZ -0.07869 -0.07929 0.02891 -0.20066 0.15279 15 4YZ -0.11565 -0.02213 -0.11529 -0.03407 -0.34565 16 2 C 1S -0.00877 0.00272 -0.01960 -0.00682 0.02251 17 2S -0.14442 -0.08618 -0.38907 0.17807 0.30123 18 2PX -0.00580 -0.03648 0.01610 -0.03717 0.13464 19 2PY -0.01555 -0.01324 -0.10286 0.06779 -0.01715 20 2PZ -0.03570 -0.03950 0.03398 -0.08456 0.10216 21 3S 0.44077 0.18579 1.49880 -0.00378 -2.49823 22 3PX 0.15891 0.16695 -0.65439 -0.08754 0.04718 23 3PY 0.10229 -0.21633 1.10408 -0.01639 -1.36712 24 3PZ -0.20533 -0.12129 0.29277 0.14640 -0.20289 25 4XX -0.22666 -0.07216 0.12392 0.00682 0.05519 26 4YY 0.15985 0.32568 -0.21545 0.06924 0.04725 27 4ZZ 0.07721 -0.23251 0.11317 -0.08305 -0.20171 28 4XY 0.18167 0.21315 -0.34826 0.08475 -0.06122 29 4XZ -0.03071 0.15540 -0.08549 -0.12815 0.30074 30 4YZ -0.15433 -0.02051 0.15386 0.23857 0.01462 31 3 C 1S -0.00910 0.00190 0.01985 0.00682 -0.02232 32 2S -0.14929 -0.09741 0.38879 -0.17907 -0.29993 33 2PX -0.00650 -0.03687 -0.01703 0.03584 -0.13291 34 2PY 0.01642 0.01559 -0.10216 0.06810 -0.01851 35 2PZ -0.03671 -0.03908 -0.03521 0.08371 -0.10039 36 3S 0.46757 0.23326 -1.50195 0.00817 2.48551 37 3PX 0.15823 0.15309 0.66281 0.08535 -0.04128 38 3PY -0.11574 0.18600 1.11171 -0.01780 -1.35221 39 3PZ -0.20466 -0.11022 -0.29124 -0.14749 0.19430 40 4XX -0.22953 -0.07051 -0.12643 -0.00017 -0.07348 41 4YY 0.16095 0.32246 0.22371 -0.06868 -0.04840 42 4ZZ 0.07979 -0.23026 -0.11882 0.07610 0.22096 43 4XY -0.18086 -0.20551 -0.35306 0.08343 -0.06084 44 4XZ -0.03165 0.15303 0.08853 0.13314 -0.30929 45 4YZ 0.15474 0.01646 0.15526 0.23243 0.03055 46 4 C 1S 0.00351 0.00657 -0.00672 -0.01475 0.03398 47 2S 0.24790 0.28040 0.01734 -0.27312 0.62248 48 2PX 0.05401 0.07041 0.05810 -0.11843 0.08692 49 2PY -0.03518 -0.08817 -0.00268 -0.02639 0.06751 50 2PZ 0.08122 0.05032 0.03705 -0.06785 0.13605 51 3S -0.33357 -0.22438 1.35569 0.65493 -3.44318 52 3PX -0.27796 -0.16067 0.16200 0.14336 -1.54586 53 3PY 0.07082 0.08632 -0.34898 -0.10669 1.29612 54 3PZ -0.08890 -0.02755 0.79428 0.26935 -1.30120 55 4XX -0.20958 -0.01671 -0.38034 -0.13263 -0.18276 56 4YY -0.05640 -0.18559 0.06792 -0.05407 -0.02749 57 4ZZ 0.23695 0.20881 0.35613 0.13039 0.15368 58 4XY -0.03874 0.00939 0.07339 0.21150 0.19838 59 4XZ -0.07807 -0.08003 -0.02847 0.19900 -0.14777 60 4YZ 0.11273 0.02274 -0.11587 -0.03849 -0.33753 61 5 H 1S 0.03752 0.02731 -0.00192 0.05276 0.16098 62 2S -0.08811 -0.04132 -0.19922 -0.03976 0.56987 63 6 H 1S 0.03523 0.02781 0.00147 -0.05338 -0.16017 64 2S -0.09273 -0.04652 0.19892 0.03875 -0.56711 65 7 C 1S 0.01433 -0.00347 -0.01037 0.01600 -0.01954 66 2S 0.27696 -0.26700 -0.18414 0.80246 -0.24722 67 2PX 0.04846 0.02126 -0.04798 0.11232 -0.00190 68 2PY 0.08539 -0.08519 0.02222 -0.00471 0.00316 69 2PZ 0.02369 -0.03620 -0.09192 0.23237 -0.02782 70 3S -0.40315 0.23087 0.65964 -2.59288 1.45675 71 3PX -0.06569 -0.03792 0.34847 -0.81039 0.31587 72 3PY -0.09027 0.12716 0.28321 -1.50570 0.45956 73 3PZ -0.38960 0.10205 0.61544 -1.32103 0.80084 74 4XX 0.26532 -0.14181 -0.04224 -0.24846 -0.00656 75 4YY -0.08074 0.14122 0.01114 0.03610 0.01636 76 4ZZ -0.19758 0.03520 0.02383 0.08015 0.02702 77 4XY -0.08621 0.02700 0.00159 0.08604 -0.03545 78 4XZ -0.06781 0.08629 0.10174 -0.21366 -0.11595 79 4YZ 0.17159 -0.00742 -0.04146 -0.03260 0.02081 80 8 H 1S -0.02632 -0.06439 0.07355 -0.18416 0.05480 81 2S -0.12378 0.03277 0.23836 -0.55419 0.16530 82 9 C 1S 0.01450 -0.00333 0.01023 -0.01597 0.01974 83 2S 0.27630 -0.26186 0.17756 -0.80425 0.24140 84 2PX 0.04885 0.02184 0.04845 -0.11217 0.00227 85 2PY -0.08592 0.08511 0.02365 -0.00377 0.00541 86 2PZ 0.02294 -0.03545 0.09135 -0.23284 0.02754 87 3S -0.40641 0.20946 -0.65281 2.59438 -1.45532 88 3PX -0.06372 -0.04074 -0.34933 0.80605 -0.30958 89 3PY 0.09088 -0.11469 0.28299 -1.50992 0.45688 90 3PZ -0.39332 0.09827 -0.61205 1.31457 -0.79378 91 4XX 0.26636 -0.14571 0.03917 0.24912 0.00117 92 4YY -0.07920 0.14150 -0.00807 -0.03497 -0.01274 93 4ZZ -0.19957 0.03755 -0.02297 -0.08178 -0.02275 94 4XY 0.08459 -0.02768 0.00181 0.08382 -0.03559 95 4XZ -0.06671 0.08556 -0.10039 0.21223 0.12087 96 4YZ -0.16897 0.00841 -0.04164 -0.03249 0.02352 97 10 H 1S -0.02558 -0.06497 -0.07532 0.18407 -0.05374 98 2S -0.12460 0.03133 -0.23807 0.55218 -0.16229 99 11 H 1S -0.09301 -0.21742 -0.17086 0.05014 0.09437 100 2S -0.00489 -0.09875 -0.27835 -0.01007 0.26651 101 12 H 1S -0.09236 -0.21999 0.16527 -0.05203 -0.09345 102 2S -0.00837 -0.10612 0.27569 0.01145 -0.27411 103 13 C 1S -0.00963 -0.00371 -0.04184 0.01380 0.01241 104 2S -0.09221 0.05333 -0.27278 0.54046 0.08915 105 2PX 0.01708 0.03989 -0.01907 0.03503 0.04048 106 2PY -0.00405 0.02857 -0.02431 -0.06448 -0.01430 107 2PZ 0.03388 -0.03594 -0.06649 -0.09674 0.06697 108 3S 0.14230 -0.06542 1.99995 -1.17291 -1.30057 109 3PX 0.01666 -0.07950 -0.34610 -0.53079 0.00369 110 3PY 0.01621 -0.03609 -0.58454 0.21153 0.16644 111 3PZ -0.09743 -0.07143 -0.23733 0.16377 0.42963 112 4XX 0.06492 0.15962 0.07037 -0.31017 -0.09191 113 4YY -0.06526 0.01959 0.10419 0.15835 -0.02367 114 4ZZ -0.00427 -0.20890 -0.18205 0.04339 0.09319 115 4XY 0.05076 0.07749 -0.36092 -0.03339 0.35965 116 4XZ 0.11708 0.47081 0.09625 0.16026 -0.21111 117 4YZ -0.03415 -0.11682 0.03317 0.09095 -0.06302 118 14 H 1S -0.08911 -0.22239 -0.01501 0.26145 0.08219 119 2S -0.01372 0.19777 -0.02731 0.21877 0.01078 120 15 H 1S 0.05651 0.26479 -0.18269 0.10945 0.02560 121 2S 0.01865 -0.07111 -0.03898 -0.09104 -0.02301 122 16 C 1S -0.00983 -0.00461 0.04160 -0.01374 -0.01269 123 2S -0.09288 0.05095 0.27437 -0.54407 -0.07931 124 2PX 0.01682 0.04005 0.01934 -0.03462 -0.04059 125 2PY 0.00374 -0.02754 -0.02529 -0.06653 -0.00993 126 2PZ 0.03282 -0.03885 0.06489 0.09650 -0.06768 127 3S 0.15594 -0.02266 -1.99864 1.17585 1.29791 128 3PX 0.01594 -0.09480 0.34281 0.52822 -0.00063 129 3PY -0.01442 0.04662 -0.58470 0.21190 0.16667 130 3PZ -0.10139 -0.07849 0.23256 -0.16444 -0.43137 131 4XX 0.06586 0.15968 -0.06955 0.30985 0.09614 132 4YY -0.06539 0.02243 -0.10351 -0.15470 0.01229 133 4ZZ -0.00502 -0.21267 0.17944 -0.04598 -0.08853 134 4XY -0.04967 -0.07177 -0.36103 -0.03205 0.35237 135 4XZ 0.11789 0.47429 -0.08667 -0.15535 0.20948 136 4YZ 0.03247 0.11638 0.03510 0.09331 -0.06763 137 17 H 1S -0.09018 -0.22127 0.01139 -0.26158 -0.08710 138 2S -0.01407 0.19994 0.03108 -0.21749 -0.00915 139 18 H 1S 0.05576 0.26173 0.18756 -0.10693 -0.02605 140 2S 0.01868 -0.07385 0.03764 0.08860 0.02716 141 19 O 1S 0.00722 -0.00901 -0.00767 0.02651 -0.00221 142 2S -0.08651 0.08210 0.00318 -0.10032 -0.22411 143 2PX -0.00894 -0.03045 -0.02642 0.14032 0.05427 144 2PY 0.03755 -0.01694 -0.01974 0.07534 0.01569 145 2PZ -0.01167 0.02991 -0.03879 0.06537 -0.00607 146 3S 0.14334 -0.01690 0.34055 -0.72481 0.74682 147 3PX -0.13021 0.13889 -0.10818 0.00568 -0.31802 148 3PY -0.00944 -0.03576 -0.02919 0.11629 -0.11341 149 3PZ -0.03115 -0.05142 0.04014 0.02420 -0.03515 150 4XX 0.42212 -0.18611 -0.05063 0.11567 -0.07057 151 4YY -0.02750 0.02065 -0.02641 0.01163 -0.07613 152 4ZZ -0.37423 0.13665 0.05487 -0.04807 0.10757 153 4XY -0.08738 0.04803 0.09583 0.06978 0.08551 154 4XZ -0.14178 0.10055 -0.08405 0.25971 -0.02373 155 4YZ 0.05497 -0.00880 -0.13825 -0.04875 -0.13010 156 20 O 1S 0.00718 -0.00883 0.00748 -0.02673 0.00247 157 2S -0.08561 0.08136 -0.00105 0.09959 0.22682 158 2PX -0.00929 -0.02910 0.02548 -0.14106 -0.05284 159 2PY -0.03734 0.01645 -0.01964 0.07555 0.01672 160 2PZ -0.01213 0.02989 0.03935 -0.06518 0.00636 161 3S 0.14163 -0.01995 -0.34175 0.72933 -0.75506 162 3PX -0.12947 0.13670 0.11223 -0.00462 0.31851 163 3PY 0.00953 0.03454 -0.02807 0.11850 -0.11694 164 3PZ -0.03030 -0.04957 -0.04118 -0.02503 0.03791 165 4XX 0.41999 -0.18611 0.04701 -0.11553 0.06296 166 4YY -0.02710 0.02023 0.02755 -0.01093 0.07609 167 4ZZ -0.37246 0.13758 -0.05295 0.04608 -0.09785 168 4XY 0.08637 -0.05138 0.09473 0.07190 0.07882 169 4XZ -0.14110 0.10137 0.08653 -0.25888 0.02662 170 4YZ -0.05234 0.01250 -0.13821 -0.05041 -0.12121 171 21 C 1S -0.00959 0.00555 0.00008 0.00002 0.00004 172 2S -0.16211 0.09049 0.00118 -0.00117 0.00318 173 2PX 0.00265 0.00031 0.00009 0.00053 -0.00100 174 2PY -0.00003 -0.00008 0.00454 -0.00985 -0.03641 175 2PZ -0.00138 0.00245 0.00000 0.00030 -0.00014 176 3S 0.38703 -0.22426 -0.00340 0.00001 -0.00331 177 3PX -0.32424 0.11928 0.00112 -0.00089 0.00424 178 3PY 0.00040 -0.00072 0.00688 0.05146 0.05219 179 3PZ -0.03512 0.15638 0.00205 0.00063 -0.00125 180 4XX 0.29823 -0.12553 -0.00061 0.00135 -0.00894 181 4YY 0.09787 -0.09035 -0.00062 0.00022 -0.00147 182 4ZZ -0.39284 0.21790 0.00123 -0.00125 0.00972 183 4XY -0.00180 -0.00169 0.14390 -0.00832 0.15758 184 4XZ 0.16920 -0.11125 -0.00115 -0.00056 0.00123 185 4YZ 0.00248 0.00230 -0.17290 -0.09601 -0.21556 186 22 H 1S 0.17639 -0.12120 -0.00105 0.00034 -0.00483 187 2S -0.13349 -0.03349 -0.00035 -0.00055 0.00339 188 23 H 1S -0.02176 0.01278 -0.00005 -0.00057 0.00353 189 2S 0.08750 0.00445 0.00042 0.00078 -0.00314 156 157 158 159 160 V V V V V Eigenvalues -- 2.32077 2.38540 2.40979 2.41150 2.44510 1 1 C 1S -0.01475 0.01396 0.01833 0.00310 -0.00583 2 2S -0.19862 0.06337 0.14551 -0.05823 0.03099 3 2PX -0.04030 -0.04786 0.07077 -0.01873 -0.02645 4 2PY -0.14405 0.01366 -0.11560 -0.05527 0.03714 5 2PZ 0.05419 -0.02033 0.03327 0.00684 -0.02286 6 3S 0.37686 -0.66309 -0.68652 -0.04935 -0.52346 7 3PX 0.08485 -0.03555 -0.27661 0.00582 -0.20466 8 3PY 0.07059 -0.49326 -0.38543 0.08175 -0.05945 9 3PZ 0.22148 0.03629 -0.29102 0.04371 -0.11631 10 4XX -0.41785 0.11490 -0.10932 -0.12737 -0.07593 11 4YY 0.21092 -0.07194 -0.13061 0.09896 0.08563 12 4ZZ 0.15868 -0.07734 0.24887 0.03409 -0.01509 13 4XY 0.04934 -0.27171 0.44628 0.00594 -0.08464 14 4XZ 0.11438 -0.05428 -0.00887 -0.01899 0.10921 15 4YZ -0.14511 0.05617 -0.23899 -0.06373 0.14334 16 2 C 1S 0.01037 -0.00753 0.02631 -0.00119 -0.01340 17 2S 0.06358 -0.03262 -0.03410 0.03420 -0.28024 18 2PX 0.02893 -0.02411 -0.11398 0.00775 0.00839 19 2PY 0.03180 -0.01698 -0.04362 0.02022 -0.03440 20 2PZ 0.02225 0.01718 -0.23554 0.02871 0.07935 21 3S -0.40987 -0.25564 -0.51654 -0.00506 1.31205 22 3PX 0.16479 0.08728 0.13050 -0.07733 -0.11170 23 3PY -0.32024 0.08541 -0.11630 -0.05809 0.75119 24 3PZ -0.11821 -0.04511 -0.32915 0.02330 0.42102 25 4XX -0.35975 0.18617 -0.07191 -0.18643 -0.05803 26 4YY -0.00180 -0.20032 0.04697 0.06533 0.09229 27 4ZZ 0.36312 -0.02737 0.09773 0.11796 0.02341 28 4XY 0.03647 -0.06248 0.06339 -0.04719 0.04041 29 4XZ -0.17896 -0.03355 -0.19217 -0.00725 0.12384 30 4YZ -0.31339 -0.16771 -0.13805 -0.02898 0.14587 31 3 C 1S 0.01166 0.00816 -0.02559 -0.00224 0.01580 32 2S 0.07472 0.03578 0.03602 0.03666 0.28589 33 2PX 0.03576 0.02397 0.11326 0.01245 -0.00794 34 2PY -0.02978 -0.01635 -0.04329 -0.02232 -0.03063 35 2PZ 0.02745 -0.01758 0.23282 0.03873 -0.08261 36 3S -0.53720 0.23469 0.49496 0.01392 -1.38122 37 3PX 0.17088 -0.08730 -0.12850 -0.08374 0.11923 38 3PY 0.39307 0.09382 -0.11290 0.05600 0.77059 39 3PZ -0.13475 0.04346 0.32472 0.03613 -0.42960 40 4XX -0.35692 -0.18289 0.08085 -0.18375 0.07614 41 4YY -0.00064 0.20125 -0.05268 0.06351 -0.10775 42 4ZZ 0.35470 0.02329 -0.10055 0.11383 -0.02448 43 4XY -0.03145 -0.06282 0.05964 0.05107 0.03147 44 4XZ -0.16109 0.03319 0.19004 0.00150 -0.13008 45 4YZ 0.31658 -0.16777 -0.13577 0.02308 0.15430 46 4 C 1S -0.01675 -0.01422 -0.01871 0.00231 0.00487 47 2S -0.23552 -0.06301 -0.14451 -0.06633 -0.03448 48 2PX -0.04583 0.04865 -0.07071 -0.02185 0.02712 49 2PY 0.14078 0.01318 -0.11731 0.05078 0.03595 50 2PZ 0.04674 0.02036 -0.03379 0.00534 0.02336 51 3S 0.56747 0.67121 0.69612 -0.01366 0.55599 52 3PX 0.16547 0.03816 0.27802 0.01952 0.21736 53 3PY -0.14338 -0.49212 -0.38251 -0.10187 -0.05309 54 3PZ 0.29143 -0.03448 0.29097 0.05735 0.12598 55 4XX -0.41240 -0.11353 0.11492 -0.12243 0.08126 56 4YY 0.21147 0.07048 0.12512 0.10356 -0.09264 57 4ZZ 0.15507 0.07714 -0.24984 0.02463 0.01692 58 4XY -0.05793 -0.27105 0.44469 0.01279 -0.08608 59 4XZ 0.12564 0.05655 0.01296 -0.01852 -0.09554 60 4YZ 0.16405 0.05465 -0.24113 0.05401 0.13938 61 5 H 1S -0.00537 0.09743 -0.11024 0.04510 -0.06382 62 2S 0.04130 -0.07784 -0.13040 0.02289 0.03024 63 6 H 1S 0.00152 -0.09910 0.10614 0.04969 0.05539 64 2S 0.07104 0.07918 0.13040 0.02935 -0.02663 65 7 C 1S 0.00055 0.01646 0.01357 -0.00613 0.02637 66 2S -0.08989 0.51651 0.09887 -0.10952 -0.34156 67 2PX 0.01048 0.02651 -0.05825 -0.00312 -0.04603 68 2PY -0.04331 -0.04536 -0.04131 -0.01970 -0.17492 69 2PZ 0.00426 0.13831 0.00804 -0.00577 -0.07802 70 3S 0.03633 -2.00847 -0.74960 0.20280 -0.77075 71 3PX 0.07882 -0.54711 -0.14106 -0.10649 -0.57995 72 3PY 0.07330 -1.10327 -0.30540 -0.07994 -0.76057 73 3PZ 0.09160 -0.89571 -0.23601 0.14676 0.06542 74 4XX -0.06168 -0.30024 -0.11021 -0.30912 -0.18135 75 4YY 0.05008 -0.03288 -0.05543 0.03095 -0.26269 76 4ZZ 0.04770 0.22371 0.15249 0.29066 0.53310 77 4XY 0.00163 -0.04732 -0.09840 0.06409 -0.36048 78 4XZ 0.06430 0.00284 0.03360 0.08686 0.03731 79 4YZ -0.05063 0.03058 0.07115 -0.01406 0.21821 80 8 H 1S 0.02208 -0.17613 -0.05082 -0.12247 -0.21419 81 2S 0.03619 -0.36886 -0.09801 0.03677 -0.07352 82 9 C 1S -0.00049 -0.01654 -0.01343 -0.00707 -0.02627 83 2S -0.11449 -0.51927 -0.09498 -0.11942 0.34282 84 2PX 0.00820 -0.02699 0.05815 -0.00097 0.04317 85 2PY 0.04310 -0.04470 -0.04199 0.01689 -0.17475 86 2PZ -0.00102 -0.13862 -0.00758 -0.00773 0.07791 87 3S 0.14966 2.01332 0.74384 0.26516 0.76775 88 3PX 0.11205 0.54514 0.14491 -0.09150 0.58276 89 3PY -0.12524 -1.10632 -0.30824 0.04798 -0.76365 90 3PZ 0.15391 0.89352 0.22939 0.17028 -0.06792 91 4XX -0.05575 0.30142 0.12394 -0.30191 0.18046 92 4YY 0.04968 0.03306 0.05350 0.03452 0.26287 93 4ZZ 0.04665 -0.22462 -0.16491 0.28136 -0.53248 94 4XY 0.00137 -0.04831 -0.09592 -0.07005 -0.35999 95 4XZ 0.06174 -0.00482 -0.03795 0.08540 -0.03735 96 4YZ 0.04851 0.03287 0.07196 0.01692 0.22164 97 10 H 1S 0.02942 0.17751 0.05665 -0.11779 0.21648 98 2S 0.05484 0.36723 0.09527 0.04738 0.07280 99 11 H 1S 0.01301 -0.13750 -0.00381 -0.03346 0.00856 100 2S -0.15009 -0.00208 0.00978 -0.02802 -0.12228 101 12 H 1S 0.01855 0.13799 0.00848 -0.03247 0.00438 102 2S -0.13514 0.00080 -0.01018 -0.02811 0.11738 103 13 C 1S -0.00903 0.04133 0.04695 0.00799 -0.05773 104 2S 0.15256 0.28281 0.30410 0.07139 -0.47145 105 2PX -0.00739 0.05887 -0.00075 -0.00600 -0.02240 106 2PY -0.06473 0.05862 0.10068 -0.01793 -0.05049 107 2PZ -0.02639 -0.02200 0.01384 0.01974 -0.03732 108 3S 0.10602 -1.27259 -1.58866 -0.21860 2.58099 109 3PX 0.05151 -0.00204 0.45694 0.08061 -0.24189 110 3PY 0.01971 0.59265 0.36547 -0.01785 -0.72686 111 3PZ -0.12516 0.47579 0.57069 0.01909 -0.80947 112 4XX 0.01605 0.29100 0.48736 0.06075 -0.25234 113 4YY -0.19369 -0.13915 -0.20821 -0.01939 0.15482 114 4ZZ 0.13015 -0.14661 -0.25643 -0.04201 0.13285 115 4XY 0.11089 0.23550 0.11155 0.06754 0.01403 116 4XZ -0.01139 0.15994 0.02536 -0.05628 0.08457 117 4YZ 0.06939 -0.42980 0.23542 0.02573 0.17062 118 14 H 1S -0.09065 -0.14284 -0.23336 -0.06191 -0.05069 119 2S 0.02625 0.04209 -0.02816 0.10970 0.01385 120 15 H 1S 0.00052 0.23744 0.07404 0.01789 -0.10021 121 2S 0.08167 -0.22911 0.02496 0.04361 0.06760 122 16 C 1S -0.00831 -0.04160 -0.04757 0.00581 0.05652 123 2S 0.15002 -0.28447 -0.30856 0.05540 0.46372 124 2PX -0.00572 -0.05919 0.00068 -0.00615 0.02008 125 2PY 0.06379 0.05777 0.09952 0.02207 -0.05280 126 2PZ -0.02107 0.02102 -0.01525 0.01983 0.03373 127 3S 0.04651 1.28301 1.60706 -0.14441 -2.54385 128 3PX 0.06149 0.00052 -0.46004 0.06284 0.23879 129 3PY -0.02781 0.59323 0.36559 0.03619 -0.73326 130 3PZ -0.10161 -0.47916 -0.57640 -0.00744 0.78406 131 4XX 0.01771 -0.29236 -0.49144 0.03952 0.24495 132 4YY -0.19790 0.14055 0.20583 -0.01061 -0.15914 133 4ZZ 0.13353 0.14646 0.26293 -0.03011 -0.12090 134 4XY -0.13174 0.23764 0.11483 -0.06203 0.01319 135 4XZ -0.02739 -0.15605 -0.01857 -0.05895 -0.07092 136 4YZ -0.06630 -0.42863 0.23680 -0.01702 0.17567 137 17 H 1S -0.09080 0.14296 0.23477 -0.05205 0.04817 138 2S 0.02313 -0.04203 0.02387 0.11026 -0.01263 139 18 H 1S -0.00061 -0.23676 -0.07362 0.01343 0.10522 140 2S 0.08173 0.22851 -0.02604 0.04390 -0.06588 141 19 O 1S 0.00544 0.01582 0.00540 -0.00590 -0.00311 142 2S 0.07528 0.02052 0.07831 0.05338 0.21872 143 2PX 0.01913 0.07042 0.00765 -0.05508 -0.00878 144 2PY -0.01929 0.02126 -0.01168 -0.00586 -0.09169 145 2PZ 0.00166 0.00509 -0.03179 0.04070 -0.03470 146 3S -0.22357 -0.63013 -0.32070 -0.02842 -0.43629 147 3PX 0.03193 0.01367 0.02872 0.22879 -0.02028 148 3PY 0.07411 0.14093 0.09796 -0.04405 0.30763 149 3PZ 0.06971 0.10106 0.12441 -0.16520 0.16860 150 4XX -0.11305 0.19562 0.06579 -0.20601 0.23682 151 4YY -0.00965 -0.00020 -0.01316 -0.00534 -0.08387 152 4ZZ 0.16747 -0.11877 -0.01493 0.18719 -0.14210 153 4XY 0.11313 0.07169 0.04795 -0.25485 -0.03489 154 4XZ 0.03592 0.09373 -0.05381 0.07972 -0.10205 155 4YZ -0.14549 -0.11698 -0.11777 0.36360 -0.23208 156 20 O 1S 0.00484 -0.01594 -0.00515 -0.00630 0.00294 157 2S 0.06524 -0.02066 -0.07951 0.04903 -0.21879 158 2PX 0.01934 -0.07052 -0.00532 -0.05606 0.00907 159 2PY 0.01947 0.02136 -0.01182 0.00508 -0.09120 160 2PZ 0.00012 -0.00511 0.03006 0.04193 0.03539 161 3S -0.17244 0.63164 0.31951 -0.00516 0.43966 162 3PX 0.01651 -0.01285 -0.03778 0.22666 0.01956 163 3PY -0.06544 0.14253 0.09587 0.05160 0.30755 164 3PZ 0.06767 -0.10002 -0.11639 -0.17129 -0.16906 165 4XX -0.12147 -0.19618 -0.05700 -0.21011 -0.23640 166 4YY -0.01382 0.00122 0.01380 -0.00267 0.08385 167 4ZZ 0.17650 0.11769 0.00645 0.18601 0.14026 168 4XY -0.11681 0.07138 0.03676 0.25664 -0.03432 169 4XZ 0.03005 -0.09280 0.05042 0.08071 0.10293 170 4YZ 0.15009 -0.11636 -0.10209 -0.37056 -0.23491 171 21 C 1S 0.00108 0.00006 -0.00004 0.00149 0.00001 172 2S 0.12990 0.00010 -0.00108 0.09774 0.00355 173 2PX -0.04715 0.00015 -0.00008 -0.01592 -0.00113 174 2PY 0.00095 0.00277 0.01808 0.00049 0.04650 175 2PZ -0.00362 0.00038 0.00075 -0.03458 -0.00011 176 3S -0.11438 -0.00190 0.00274 -0.16367 -0.00371 177 3PX 0.17410 0.00099 -0.00142 0.13222 0.00395 178 3PY -0.00055 0.04496 0.01009 0.00012 -0.00286 179 3PZ -0.08234 -0.00030 -0.00280 0.09048 -0.00089 180 4XX -0.30907 -0.00116 -0.01372 0.64514 0.00200 181 4YY -0.06507 -0.00008 0.00077 -0.03320 -0.00042 182 4ZZ 0.34400 0.00127 0.01302 -0.63176 -0.00268 183 4XY -0.00486 -0.00545 0.04052 0.00094 0.03206 184 4XZ 0.04498 -0.00029 0.00393 -0.18298 -0.00064 185 4YZ 0.00459 -0.04995 -0.08334 -0.00061 -0.00228 186 22 H 1S -0.15043 -0.00064 -0.00752 0.36805 0.00191 187 2S 0.13093 0.00103 0.00506 -0.21170 0.00055 188 23 H 1S 0.11629 0.00041 0.00736 -0.35581 -0.00139 189 2S -0.12887 -0.00040 -0.00307 0.11125 -0.00101 161 162 163 164 165 V V V V V Eigenvalues -- 2.45770 2.48411 2.52545 2.54766 2.59562 1 1 C 1S 0.02424 -0.02666 0.01324 -0.01775 0.01037 2 2S 0.12945 0.05225 0.34389 -0.29274 0.05323 3 2PX 0.00774 -0.03601 0.05757 -0.12519 -0.05137 4 2PY -0.01890 0.14197 0.00610 0.08410 0.06663 5 2PZ 0.00096 -0.00994 0.04780 -0.07125 -0.03028 6 3S -0.79681 -1.18724 -0.89261 -0.62363 -0.33184 7 3PX -0.31199 -0.73464 -0.43791 -0.30883 -0.14340 8 3PY 0.14383 -0.17542 -0.13353 0.21659 -0.00695 9 3PZ -0.26451 -0.74613 -0.28313 -0.48022 -0.07593 10 4XX -0.09015 -0.18597 -0.11152 -0.04802 -0.02845 11 4YY 0.13952 0.25137 0.00253 0.13268 -0.04908 12 4ZZ -0.05128 -0.12409 0.02682 -0.04436 0.08015 13 4XY -0.05265 -0.00647 -0.10435 0.02747 0.07858 14 4XZ -0.34277 0.23343 -0.13118 0.17989 -0.01760 15 4YZ -0.09168 0.02012 -0.02119 -0.03452 0.02166 16 2 C 1S -0.05754 -0.05607 0.01960 -0.03946 -0.01025 17 2S -0.12166 -1.11569 0.20050 -1.14349 -0.04979 18 2PX -0.00029 -0.00381 -0.00055 0.02111 -0.02834 19 2PY 0.08323 -0.17047 0.03699 -0.23397 0.00558 20 2PZ 0.08663 0.02032 -0.11266 -0.01391 -0.00936 21 3S 1.70252 3.40491 -0.75464 2.62799 0.27790 22 3PX -0.11798 0.16536 -0.47035 -0.23030 -0.07445 23 3PY 0.45079 1.74706 -0.23364 1.65174 0.21402 24 3PZ 0.27463 0.19897 -0.29283 -0.05205 -0.08876 25 4XX -0.43560 0.10542 0.04121 0.13869 0.00474 26 4YY 0.41446 -0.05621 -0.05822 0.01058 -0.15291 27 4ZZ -0.01233 0.13739 0.02311 0.11090 0.16586 28 4XY -0.21673 0.09362 0.08598 0.06871 0.02886 29 4XZ 0.17382 -0.03785 -0.08603 0.06926 0.11218 30 4YZ 0.26656 0.00778 -0.17439 -0.09047 -0.05281 31 3 C 1S -0.05967 0.05436 -0.01953 0.03931 -0.01010 32 2S -0.16135 1.11185 -0.20143 1.14319 -0.05511 33 2PX -0.00083 0.00297 0.00064 -0.02216 -0.02733 34 2PY -0.07689 -0.17308 0.03675 -0.23429 -0.00359 35 2PZ 0.08517 -0.01730 0.11315 0.01409 -0.00913 36 3S 1.80991 -3.35229 0.75475 -2.62233 0.27602 37 3PX -0.11338 -0.16627 0.47078 0.23198 -0.07417 38 3PY -0.50409 1.73453 -0.23386 1.64945 -0.21716 39 3PZ 0.26726 -0.18519 0.29099 0.05916 -0.08882 40 4XX -0.42821 -0.12357 -0.04220 -0.14150 0.00666 41 4YY 0.40976 0.07359 0.05952 -0.00808 -0.15381 42 4ZZ -0.00958 -0.13707 -0.02277 -0.11041 0.16710 43 4XY 0.21703 0.10075 0.08586 0.07003 -0.03147 44 4XZ 0.17201 0.04418 0.08526 -0.06769 0.11091 45 4YZ -0.26051 -0.00041 -0.17422 -0.09167 0.05158 46 4 C 1S 0.02349 0.02738 -0.01328 0.01785 0.00974 47 2S 0.12765 -0.04604 -0.34413 0.29489 0.04995 48 2PX 0.00544 0.03720 -0.05753 0.12557 -0.05160 49 2PY 0.01410 0.14275 0.00661 0.08354 -0.06765 50 2PZ 0.00024 0.01125 -0.04739 0.07167 -0.03042 51 3S -0.83311 1.16018 0.89371 0.61830 -0.31189 52 3PX -0.33619 0.72326 0.43804 0.30790 -0.13844 53 3PY -0.13878 -0.18352 -0.13538 0.21395 -0.00005 54 3PZ -0.29187 0.73592 0.28331 0.47854 -0.07186 55 4XX -0.09450 0.18136 0.11038 0.04772 -0.02978 56 4YY 0.14526 -0.24667 -0.00188 -0.13244 -0.04582 57 4ZZ -0.05450 0.12304 -0.02626 0.04386 0.07840 58 4XY 0.05446 -0.00526 -0.10471 0.02732 -0.07949 59 4XZ -0.33739 -0.24464 0.13101 -0.18105 -0.01331 60 4YZ 0.09648 0.02382 -0.02098 -0.03411 -0.02298 61 5 H 1S 0.21245 -0.16885 0.07864 -0.09275 -0.02115 62 2S -0.10426 -0.21254 -0.15228 -0.05137 -0.01089 63 6 H 1S 0.20896 0.17613 -0.07856 0.09357 -0.02338 64 2S -0.11369 0.20847 0.15237 0.05090 -0.00833 65 7 C 1S 0.00062 0.04527 0.01896 0.03862 0.03176 66 2S -0.10291 0.85843 0.23369 0.69366 0.06206 67 2PX 0.04387 0.07670 0.01150 0.07811 -0.18835 68 2PY -0.00472 -0.08291 -0.03990 -0.03007 0.13983 69 2PZ -0.02334 0.15213 0.08777 0.09496 -0.06428 70 3S 0.05426 -3.33189 -1.62857 -2.44870 -0.66295 71 3PX -0.07678 0.04865 -0.84804 0.37402 -0.37188 72 3PY 0.01468 -1.23531 -1.27517 -0.81631 -0.21745 73 3PZ 0.02543 -1.38251 -0.86404 -0.66431 -0.51950 74 4XX 0.04165 0.13666 -0.03201 -0.24990 -0.09938 75 4YY -0.01492 -0.07703 -0.06324 -0.03031 0.10036 76 4ZZ -0.00164 -0.20568 0.06054 0.18205 0.02281 77 4XY -0.00313 -0.19859 -0.18511 0.34187 -0.05704 78 4XZ -0.04850 0.10160 -0.10540 0.24229 -0.35716 79 4YZ -0.03015 0.25083 0.10349 -0.25111 -0.01467 80 8 H 1S 0.01347 -0.07296 -0.19492 0.05001 0.02561 81 2S 0.00967 -0.35307 -0.47657 -0.12071 -0.20394 82 9 C 1S 0.00108 -0.04538 -0.01895 -0.03860 0.03210 83 2S -0.05779 -0.86442 -0.23247 -0.69540 0.06876 84 2PX 0.04963 -0.07571 -0.01122 -0.07965 -0.18781 85 2PY -0.00003 -0.08164 -0.03963 -0.03012 -0.13813 86 2PZ -0.01519 -0.15331 -0.08780 -0.09573 -0.06322 87 3S -0.03294 3.33736 1.62656 2.44842 -0.68690 88 3PX -0.04897 -0.05401 0.84735 -0.37870 -0.37042 89 3PY -0.00397 -1.24187 -1.27879 -0.81896 0.23235 90 3PZ -0.02575 1.38011 0.85915 0.66030 -0.52589 91 4XX 0.05358 -0.13317 0.03239 0.25016 -0.10061 92 4YY -0.00582 0.07559 0.06239 0.03203 0.09811 93 4ZZ -0.03204 0.20492 -0.06066 -0.18372 0.02471 94 4XY -0.00572 -0.19792 -0.18598 0.34274 0.05786 95 4XZ -0.04628 -0.10643 0.10453 -0.24471 -0.35573 96 4YZ 0.03107 0.25242 0.10472 -0.24993 0.01727 97 10 H 1S 0.02010 0.07532 0.19599 -0.04976 0.02539 98 2S 0.00187 0.35256 0.47574 0.12043 -0.20701 99 11 H 1S -0.35083 -0.07994 -0.10732 -0.10106 0.09195 100 2S 0.16291 -0.30151 0.03456 -0.38413 0.05947 101 12 H 1S -0.35352 0.06617 0.10686 0.09932 0.09038 102 2S 0.15232 0.30729 -0.03475 0.38535 0.05809 103 13 C 1S 0.03118 -0.03158 0.06550 -0.01650 0.00380 104 2S 0.18049 -0.11419 0.54736 -0.06257 -0.21755 105 2PX 0.06015 0.01165 0.06051 0.05190 -0.03001 106 2PY -0.04649 -0.00720 0.10089 0.03786 0.02321 107 2PZ 0.08825 -0.13316 -0.04717 -0.13235 0.11123 108 3S -0.95070 2.09369 -2.53492 1.51487 0.01720 109 3PX 0.05490 -0.50531 -0.72492 -0.93394 0.19264 110 3PY -0.10645 -0.37206 0.79696 -0.38599 -0.08558 111 3PZ 0.59547 -0.57094 1.12129 -0.09905 -0.18112 112 4XX 0.17429 -0.04222 0.04978 -0.03518 0.08193 113 4YY 0.11218 0.07447 -0.27086 -0.06441 0.01266 114 4ZZ -0.29102 -0.03793 0.18629 0.09678 -0.01315 115 4XY -0.02315 0.11186 -0.33878 -0.00812 0.04095 116 4XZ -0.34379 0.07692 -0.49490 -0.28460 -0.00542 117 4YZ 0.11642 0.02288 -0.08326 0.15344 0.04770 118 14 H 1S 0.07526 -0.13785 0.53843 0.12363 -0.10157 119 2S -0.02983 0.22240 -0.05063 0.20380 0.07347 120 15 H 1S -0.12178 -0.06564 -0.35525 -0.36411 0.02375 121 2S -0.05247 -0.15189 -0.21270 -0.21303 0.14577 122 16 C 1S 0.03143 0.03260 -0.06548 0.01669 0.00389 123 2S 0.18832 0.12046 -0.54744 0.06244 -0.21595 124 2PX 0.06144 -0.00956 -0.06015 -0.05179 -0.02913 125 2PY 0.04478 -0.00615 0.10082 0.03759 -0.02362 126 2PZ 0.08353 0.13600 0.04736 0.13350 0.11063 127 3S -0.93411 -2.12433 2.53605 -1.51968 0.01517 128 3PX 0.03827 0.50731 0.72437 0.93551 0.18498 129 3PY 0.09967 -0.37059 0.79879 -0.38626 0.08652 130 3PZ 0.59515 0.58858 -1.11965 0.09896 -0.17796 131 4XX 0.17669 0.04788 -0.04959 0.03668 0.08193 132 4YY 0.11026 -0.07113 0.27230 0.06453 0.01298 133 4ZZ -0.29285 0.02841 -0.18787 -0.09819 -0.01365 134 4XY 0.02085 0.11251 -0.33924 -0.00869 -0.04199 135 4XZ -0.34827 -0.08837 0.49362 0.28272 -0.00705 136 4YZ -0.11069 0.01886 -0.08229 0.15274 -0.04826 137 17 H 1S 0.07390 0.14028 -0.53825 -0.12357 -0.10050 138 2S -0.02152 -0.22332 0.05041 -0.20403 0.07640 139 18 H 1S -0.12482 0.06165 0.35512 0.36377 0.02225 140 2S -0.06072 0.15023 0.21231 0.21379 0.14344 141 19 O 1S 0.00248 -0.00373 0.02154 -0.00187 -0.05758 142 2S -0.04621 0.04314 -0.00173 -0.12328 -0.89032 143 2PX 0.00185 -0.01281 0.08149 0.02542 -0.01342 144 2PY 0.01630 0.00621 0.00363 0.02726 0.10445 145 2PZ -0.01950 0.04391 -0.04352 0.00887 -0.01264 146 3S 0.05200 -0.52279 -0.65189 0.01994 2.90766 147 3PX -0.01313 0.32663 -0.05660 0.08455 -0.18722 148 3PY -0.04285 0.02552 0.22676 -0.11874 -1.25873 149 3PZ 0.03027 -0.08307 0.19483 0.03191 -0.02791 150 4XX -0.00021 -0.35152 -0.01608 0.18927 -0.27188 151 4YY 0.04713 0.09085 -0.06180 0.12453 0.42557 152 4ZZ -0.02456 0.25340 0.19769 -0.30880 -0.43040 153 4XY 0.02825 0.04841 0.04340 0.06029 0.06212 154 4XZ -0.02602 0.36099 0.01646 0.05230 0.25169 155 4YZ -0.08404 -0.00720 -0.17581 0.05455 -0.03432 156 20 O 1S 0.00245 0.00366 -0.02148 0.00147 -0.05763 157 2S -0.05389 -0.04692 0.00241 0.11736 -0.89181 158 2PX 0.00185 0.01300 -0.08162 -0.02548 -0.01334 159 2PY -0.02024 0.00564 0.00338 0.02675 -0.10436 160 2PZ -0.01611 -0.04455 0.04354 -0.00891 -0.01303 161 3S 0.05232 0.53155 0.64933 -0.00072 2.90887 162 3PX -0.00081 -0.32727 0.05681 -0.08544 -0.18569 163 3PY 0.05475 0.03011 0.22677 -0.11070 1.25947 164 3PZ 0.01946 0.08476 -0.19457 -0.03251 -0.02353 165 4XX -0.02246 0.35099 0.01598 -0.19087 -0.27105 166 4YY 0.05324 -0.08762 0.06313 -0.12269 0.42592 167 4ZZ -0.00944 -0.25604 -0.19860 0.30662 -0.43135 168 4XY -0.03119 0.04753 0.04323 0.06039 -0.06228 169 4XZ -0.00830 -0.36085 -0.01676 -0.05019 0.25324 170 4YZ 0.07416 -0.00252 -0.17449 0.05341 0.03799 171 21 C 1S 0.00489 0.00024 -0.00006 0.00030 0.08207 172 2S -0.17551 -0.00297 -0.00099 -0.00100 -0.29243 173 2PX 0.07223 0.00163 0.00012 0.00130 0.37372 174 2PY 0.00172 -0.05191 0.01253 -0.06107 -0.00032 175 2PZ 0.02391 0.00095 0.00000 0.00111 0.35305 176 3S 0.08108 -0.00253 0.00255 -0.00767 -2.19268 177 3PX -0.14404 0.00006 -0.00140 0.00294 0.93033 178 3PY 0.00269 -0.15578 0.09805 -0.12608 -0.00046 179 3PZ 0.07495 0.00106 -0.00030 0.00135 0.48124 180 4XX -0.13677 -0.00295 -0.00036 -0.00011 0.01526 181 4YY 0.03578 0.00096 0.00100 -0.00063 0.08319 182 4ZZ 0.16606 0.00331 -0.00038 0.00141 0.07650 183 4XY -0.00344 0.24313 0.10782 -0.00715 0.00050 184 4XZ -0.00030 -0.00086 0.00048 -0.00201 -0.61933 185 4YZ 0.00115 -0.09487 -0.24700 0.21553 -0.00045 186 22 H 1S -0.10824 -0.00190 -0.00050 0.00017 0.12041 187 2S -0.01706 0.00052 0.00015 0.00058 0.08711 188 23 H 1S 0.08117 0.00137 0.00028 -0.00014 -0.06760 189 2S 0.04605 0.00022 0.00006 0.00023 0.04223 166 167 168 169 170 V V V V V Eigenvalues -- 2.62919 2.67329 2.69129 2.69858 2.70416 1 1 C 1S 0.03739 -0.08053 -0.02038 -0.02282 0.05436 2 2S -0.03763 -0.33263 -0.07707 0.08555 0.06609 3 2PX -0.26993 0.07886 0.02937 0.15256 -0.01631 4 2PY 0.27683 0.19242 -0.07110 -0.02585 -0.26710 5 2PZ -0.20433 0.04070 0.04013 0.14959 -0.02770 6 3S -1.00348 4.59933 1.08131 0.91892 -2.20508 7 3PX -0.45371 1.32574 0.47013 0.32628 -0.50739 8 3PY 0.05599 1.55728 -0.03724 -0.38221 -0.85817 9 3PZ -0.41117 1.30319 0.69252 0.27620 -0.36720 10 4XX -0.08481 -0.09868 -0.14158 0.13037 0.37157 11 4YY -0.08536 0.45399 -0.11848 -0.20350 -0.51335 12 4ZZ 0.15730 -0.29827 0.21029 0.17880 0.15142 13 4XY 0.32454 0.14102 -0.08215 -0.09008 -0.12972 14 4XZ -0.24993 0.37382 0.24204 0.38822 -0.10714 15 4YZ 0.24772 0.30732 -0.26004 -0.12468 0.28508 16 2 C 1S -0.05645 0.04439 0.02679 -0.00367 0.01294 17 2S 0.03486 0.56552 0.10317 -0.04709 -0.23220 18 2PX -0.18045 0.08612 0.10030 0.17924 -0.13110 19 2PY 0.14686 0.04896 -0.05377 -0.05631 -0.07754 20 2PZ -0.10838 0.08246 0.09885 0.25117 -0.13644 21 3S 1.46229 -2.97675 -1.32015 -0.12810 0.67965 22 3PX -0.35676 0.41270 0.38540 0.59144 -0.13362 23 3PY 0.68976 -1.65303 -0.63647 -0.01771 0.56920 24 3PZ -0.10284 0.15674 -0.15447 0.84773 -0.21335 25 4XX 0.04075 0.15273 -0.15532 -0.20891 0.34272 26 4YY -0.38792 -0.14043 -0.08285 -0.24252 0.09972 27 4ZZ 0.27687 -0.07436 0.16160 0.39571 -0.34686 28 4XY -0.19260 0.15549 0.13696 0.42430 -0.03931 29 4XZ 0.64382 -0.17039 -0.11120 -0.03056 0.02991 30 4YZ -0.18104 0.14416 -0.15756 0.50560 -0.01846 31 3 C 1S -0.05642 -0.04403 -0.02718 -0.00334 -0.01322 32 2S 0.03490 -0.56539 -0.10304 -0.05023 0.23190 33 2PX -0.18162 -0.08533 -0.10027 0.17841 0.13203 34 2PY -0.14573 0.05009 -0.05380 0.05680 -0.07839 35 2PZ -0.10899 -0.08224 -0.09804 0.25003 0.13858 36 3S 1.46845 2.96640 1.32867 -0.12616 -0.67213 37 3PX -0.35977 -0.41536 -0.38704 0.59232 0.13855 38 3PY -0.69366 -1.64668 -0.64109 0.00908 0.56454 39 3PZ -0.10616 -0.16125 0.15895 0.84492 0.22468 40 4XX 0.03949 -0.15073 0.15514 -0.20782 -0.34645 41 4YY -0.38909 0.14021 0.07825 -0.23776 -0.10185 42 4ZZ 0.27840 0.07317 -0.15765 0.39087 0.35234 43 4XY 0.19087 0.15506 0.13531 -0.42477 -0.04135 44 4XZ 0.64623 0.16782 0.11609 -0.03366 -0.02740 45 4YZ 0.17870 0.14366 -0.15983 -0.50595 -0.02546 46 4 C 1S 0.03815 0.08036 0.02049 -0.02228 -0.05442 47 2S -0.03484 0.33307 0.07753 0.08606 -0.06433 48 2PX -0.27081 -0.07706 -0.03049 0.15272 0.01653 49 2PY -0.27258 0.19403 -0.07282 0.02931 -0.26794 50 2PZ -0.20486 -0.03936 -0.04097 0.14944 0.02781 51 3S -1.03478 -4.59361 -1.08246 0.89485 2.20818 52 3PX -0.46117 -1.32002 -0.47134 0.32371 0.50627 53 3PY -0.03900 1.56376 -0.03196 0.39404 -0.85672 54 3PZ -0.41586 -1.29631 -0.69335 0.27607 0.36534 55 4XX -0.08604 0.09933 0.14155 0.13518 -0.37100 56 4YY -0.08880 -0.45557 0.11771 -0.21251 0.51038 57 4ZZ 0.16160 0.29913 -0.20903 0.18230 -0.14830 58 4XY -0.32375 0.14178 -0.08336 0.09068 -0.12750 59 4XZ -0.25333 -0.37147 -0.24214 0.38933 0.11013 60 4YZ -0.24434 0.30707 -0.25948 0.12096 0.28708 61 5 H 1S -0.09945 -0.19282 0.03093 -0.12334 -0.02743 62 2S -0.09209 0.59636 0.13713 0.10505 -0.15587 63 6 H 1S -0.09807 0.19325 -0.03249 -0.12353 0.02615 64 2S -0.09564 -0.59567 -0.13691 0.10343 0.15637 65 7 C 1S -0.00599 -0.02316 -0.03307 0.00849 -0.03891 66 2S -0.09065 -0.14419 -0.07962 -0.04425 -0.03964 67 2PX 0.10694 -0.12338 -0.04313 -0.05352 0.04623 68 2PY -0.01316 0.18405 0.20380 0.02820 0.19201 69 2PZ 0.00864 -0.07173 -0.03996 -0.05669 0.00719 70 3S 0.28477 1.06751 1.26712 -0.16358 1.28826 71 3PX 0.03940 -0.03767 0.09416 -0.05400 0.04533 72 3PY -0.08656 0.66973 0.83611 0.06368 0.65098 73 3PZ 0.07915 0.36135 0.29387 -0.00751 0.07421 74 4XX 0.04725 -0.21071 -0.29435 -0.00716 -0.18466 75 4YY -0.02645 0.37385 0.43752 0.00760 0.41823 76 4ZZ 0.01381 -0.09782 -0.10630 0.01002 -0.22208 77 4XY 0.02893 0.04380 0.02461 0.08139 -0.09050 78 4XZ 0.11356 -0.16511 -0.00630 -0.03902 0.10062 79 4YZ 0.00106 -0.01100 0.13587 0.05521 0.15071 80 8 H 1S -0.05965 0.02836 -0.09059 -0.01097 -0.13270 81 2S -0.01152 0.18112 0.23670 0.07744 0.10875 82 9 C 1S -0.00694 0.02318 0.03301 0.00800 0.03901 83 2S -0.09532 0.14551 0.07860 -0.04379 0.03686 84 2PX 0.10810 0.12250 0.04321 -0.05336 -0.04717 85 2PY 0.01006 0.18249 0.20320 -0.03110 0.19172 86 2PZ 0.00812 0.07232 0.04032 -0.05681 -0.00777 87 3S 0.32351 -1.06996 -1.26472 -0.15087 -1.28825 88 3PX 0.04260 0.03665 -0.09442 -0.05503 -0.04623 89 3PY 0.06849 0.67380 0.83849 -0.07067 0.64938 90 3PZ 0.08897 -0.36214 -0.29054 -0.00884 -0.06968 91 4XX 0.04492 0.21006 0.29502 -0.01119 0.18479 92 4YY -0.02078 -0.37424 -0.43889 0.01488 -0.41919 93 4ZZ 0.01037 0.09789 0.10688 0.00690 0.22366 94 4XY -0.03011 0.04291 0.02292 -0.08093 -0.09269 95 4XZ 0.11398 0.16368 0.00677 -0.03843 -0.10149 96 4YZ -0.00296 -0.01328 0.13256 -0.05802 0.14670 97 10 H 1S -0.06088 -0.02874 0.08946 -0.01344 0.13207 98 2S -0.00713 -0.18286 -0.23638 0.07851 -0.10643 99 11 H 1S 0.20475 -0.02988 -0.03949 0.13541 0.01465 100 2S 0.05644 0.29541 0.22365 -0.06119 -0.14317 101 12 H 1S 0.20482 0.02941 0.04233 0.13509 -0.01353 102 2S 0.05582 -0.29651 -0.22389 -0.06185 0.14339 103 13 C 1S 0.02337 0.03635 -0.03961 0.04008 -0.00002 104 2S 0.02397 -0.06232 0.00634 -0.05361 -0.23718 105 2PX 0.04897 0.02083 -0.00800 0.06247 0.00605 106 2PY -0.11746 0.07563 -0.20527 -0.07999 -0.05031 107 2PZ 0.11286 0.10336 0.03852 0.18739 0.07993 108 3S -0.45517 -1.56261 0.42743 -0.78368 0.80941 109 3PX -0.02800 0.18850 0.30793 0.07170 0.19709 110 3PY 0.06330 0.57055 -0.54409 -0.19225 -0.61523 111 3PZ 0.32574 0.29481 0.25029 0.43668 -0.07100 112 4XX 0.20564 0.21140 -0.32777 0.21883 0.10249 113 4YY -0.04649 -0.24997 0.60217 0.12372 0.10821 114 4ZZ -0.10681 0.15469 -0.37440 -0.28630 -0.11521 115 4XY -0.00231 0.02388 -0.09137 0.07554 0.14356 116 4XZ 0.01499 0.01803 -0.05366 -0.14815 -0.20764 117 4YZ 0.19603 0.01880 -0.13182 0.24472 0.38322 118 14 H 1S -0.02377 -0.00457 0.10070 -0.03577 -0.12596 119 2S 0.02563 -0.03317 -0.16071 -0.04635 -0.01135 120 15 H 1S -0.05831 0.01978 0.08582 -0.02788 -0.11769 121 2S -0.06652 0.02589 -0.00615 -0.02889 0.14711 122 16 C 1S 0.02286 -0.03658 0.04007 0.03971 0.00063 123 2S 0.02218 0.06099 -0.00706 -0.05622 0.23729 124 2PX 0.04871 -0.02122 0.00853 0.06306 -0.00523 125 2PY 0.11881 0.07492 -0.20386 0.08169 -0.04850 126 2PZ 0.11336 -0.10369 -0.03689 0.18848 -0.07743 127 3S -0.43943 1.56786 -0.43582 -0.76771 -0.82164 128 3PX -0.02224 -0.18813 -0.30851 0.07542 -0.19728 129 3PY -0.05552 0.57230 -0.54184 0.20324 -0.61323 130 3PZ 0.32314 -0.29703 -0.24634 0.43828 0.07727 131 4XX 0.20274 -0.21236 0.33054 0.21613 -0.09829 132 4YY -0.04077 0.24974 -0.60050 0.13131 -0.10893 133 4ZZ -0.11033 -0.15357 0.37097 -0.29115 0.11245 134 4XY 0.00146 0.02474 -0.09398 -0.07675 0.14262 135 4XZ 0.01286 -0.01709 0.05209 -0.15315 0.20653 136 4YZ -0.19622 0.02136 -0.13797 -0.24651 0.37822 137 17 H 1S -0.02405 0.00424 -0.10111 -0.03589 0.12588 138 2S 0.02337 0.03386 0.16054 -0.04742 0.01058 139 18 H 1S -0.05790 -0.01932 -0.08645 -0.02919 0.11681 140 2S -0.06464 -0.02523 0.00551 -0.02796 -0.14808 141 19 O 1S 0.01663 0.03014 0.02186 -0.00971 0.00105 142 2S 0.19410 0.23799 0.12980 0.01996 0.01842 143 2PX 0.00702 0.02352 0.03103 -0.01291 0.01043 144 2PY -0.02068 -0.00354 0.00231 -0.01714 0.00880 145 2PZ -0.01271 0.00225 0.01000 0.00296 0.02242 146 3S -0.71641 -0.69416 -0.39978 0.04080 0.00197 147 3PX 0.08099 -0.13587 -0.18136 -0.05144 -0.13075 148 3PY 0.27187 0.33071 0.21012 0.06763 0.02878 149 3PZ 0.07017 -0.02742 -0.07107 -0.09506 -0.14505 150 4XX 0.06415 0.12459 0.11723 0.08095 0.00682 151 4YY -0.07857 -0.15855 -0.12627 -0.17625 -0.09344 152 4ZZ 0.10119 0.14287 0.07829 0.04031 0.05899 153 4XY -0.05272 0.06570 0.10869 0.01619 0.06286 154 4XZ -0.07390 -0.23083 -0.14873 0.14274 0.05566 155 4YZ -0.02089 0.05860 0.07042 0.00556 0.03505 156 20 O 1S 0.01666 -0.03040 -0.02188 -0.00950 -0.00126 157 2S 0.19241 -0.24194 -0.12853 0.02154 -0.01795 158 2PX 0.00747 -0.02372 -0.03114 -0.01244 -0.01062 159 2PY 0.02026 -0.00390 0.00273 0.01710 0.00963 160 2PZ -0.01216 -0.00248 -0.01027 0.00334 -0.02247 161 3S -0.70958 0.70731 0.39621 0.03506 -0.00164 162 3PX 0.07676 0.13590 0.18174 -0.05375 0.13098 163 3PY -0.27051 0.33652 0.20758 -0.07011 0.02609 164 3PZ 0.06661 0.02906 0.07216 -0.09707 0.14448 165 4XX 0.06487 -0.12556 -0.11546 0.08171 -0.00436 166 4YY -0.07973 0.15974 0.12311 -0.17791 0.08829 167 4ZZ 0.10135 -0.14411 -0.07701 0.04155 -0.05728 168 4XY 0.05169 0.06533 0.10886 -0.01848 0.06426 169 4XZ -0.07386 0.23260 0.15014 0.14196 -0.05158 170 4YZ 0.01918 0.05990 0.07146 -0.00762 0.03651 171 21 C 1S -0.01649 0.00021 -0.00005 -0.00568 0.00002 172 2S -0.03447 -0.00038 -0.00002 -0.02939 0.00020 173 2PX -0.05104 0.00091 -0.00013 -0.01265 -0.00005 174 2PY -0.00026 0.28062 0.22955 -0.00141 0.08177 175 2PZ -0.06767 0.00133 0.00009 -0.03308 -0.00007 176 3S 0.55977 -0.00579 0.00172 0.18092 -0.00015 177 3PX -0.28523 0.00249 -0.00144 -0.20440 -0.00153 178 3PY -0.00089 0.38961 0.32609 -0.00195 0.15324 179 3PZ -0.11469 0.00162 0.00003 -0.00572 -0.00001 180 4XX 0.02373 0.00029 0.00043 0.06745 0.00134 181 4YY -0.05742 0.00067 -0.00033 -0.13681 -0.00240 182 4ZZ 0.02737 -0.00066 -0.00005 0.09635 0.00118 183 4XY 0.00056 -0.33576 -0.27186 0.00131 -0.10761 184 4XZ 0.15412 -0.00195 0.00045 0.10098 0.00095 185 4YZ 0.00036 -0.27349 -0.22815 0.00101 -0.12007 186 22 H 1S -0.04644 0.00040 -0.00041 -0.06891 -0.00072 187 2S -0.04111 0.00040 0.00012 0.00524 0.00058 188 23 H 1S 0.01168 -0.00030 0.00001 0.00830 -0.00012 189 2S 0.01864 0.00014 0.00042 0.07068 0.00086 171 172 173 174 175 V V V V V Eigenvalues -- 2.73702 2.75654 2.83401 2.84921 2.85995 1 1 C 1S 0.00753 0.05733 0.00228 0.02085 0.01162 2 2S 0.03388 0.35941 -0.06165 0.06678 0.11719 3 2PX -0.02965 -0.13612 -0.02771 -0.06834 -0.02992 4 2PY 0.00151 0.12564 0.00901 0.01234 0.04319 5 2PZ -0.04173 -0.09888 -0.00633 -0.04843 -0.03929 6 3S -0.41237 -4.50465 -0.20905 -2.12600 -0.55465 7 3PX -0.13720 -1.70165 -0.07999 -0.82090 -0.23578 8 3PY 0.13984 -0.98969 -0.01881 -0.43289 0.06662 9 3PZ -0.06559 -1.68721 -0.07381 -0.79652 -0.11366 10 4XX -0.04101 -0.16581 -0.02323 0.03572 -0.05363 11 4YY 0.04893 0.16410 0.02479 -0.01925 0.00339 12 4ZZ -0.04589 0.00875 0.04266 -0.02377 0.00909 13 4XY 0.01562 0.01322 0.01539 -0.02919 0.02473 14 4XZ -0.10256 -0.38132 0.03150 -0.11635 -0.07189 15 4YZ 0.01402 -0.16152 -0.04445 -0.00809 0.01856 16 2 C 1S -0.00367 -0.09470 -0.00780 -0.04357 -0.01226 17 2S -0.03972 -1.13308 -0.24575 -0.84444 -0.07299 18 2PX -0.03422 -0.16039 -0.00564 -0.04595 -0.01142 19 2PY 0.00940 -0.02788 -0.03852 -0.09007 0.00392 20 2PZ -0.05478 0.00138 0.03197 -0.12131 -0.02546 21 3S 0.22010 5.54351 0.56524 2.65793 0.52174 22 3PX -0.13272 -0.22972 0.05590 -0.04029 -0.11242 23 3PY 0.02844 2.59904 0.28960 1.39426 0.23684 24 3PZ -0.29660 0.38941 -0.03856 -0.23138 -0.25590 25 4XX 0.06317 -0.16879 -0.01067 0.22713 0.03481 26 4YY 0.06308 0.20065 0.00872 0.07862 0.00203 27 4ZZ -0.09915 0.25758 0.08435 -0.06351 -0.02294 28 4XY -0.10829 -0.21835 0.00795 -0.00095 -0.06245 29 4XZ -0.01034 0.31076 0.01235 -0.00487 0.04522 30 4YZ -0.11056 0.07020 -0.00372 -0.14998 -0.06184 31 3 C 1S -0.00184 0.09458 0.00779 0.04382 -0.01202 32 2S -0.02072 1.13348 0.24578 0.84493 -0.06876 33 2PX -0.03153 0.16015 0.00544 0.04527 -0.01079 34 2PY -0.00909 -0.02899 -0.03854 -0.09009 -0.00410 35 2PZ -0.05510 -0.00083 -0.03212 0.12212 -0.02368 36 3S 0.12100 -5.53661 -0.56449 -2.66834 0.51117 37 3PX -0.12819 0.23596 -0.05566 0.04429 -0.11254 38 3PY 0.01780 2.59512 0.28912 1.39760 -0.23127 39 3PZ -0.30422 -0.37857 0.04024 0.23727 -0.25188 40 4XX 0.06850 0.16485 0.01070 -0.22911 0.03207 41 4YY 0.05919 -0.19866 -0.00840 -0.07678 0.00169 42 4ZZ -0.10480 -0.25543 -0.08454 0.06334 -0.02082 43 4XY 0.10439 -0.21906 0.00815 -0.00197 0.06237 44 4XZ -0.01512 -0.30765 -0.01167 0.00298 0.04634 45 4YZ 0.11206 0.06971 -0.00359 -0.15120 0.05916 46 4 C 1S 0.00668 -0.05731 -0.00227 -0.02107 0.01165 47 2S 0.02696 -0.35848 0.06164 -0.06797 0.11773 48 2PX -0.02731 0.13604 0.02760 0.06912 -0.02954 49 2PY 0.00206 0.12390 0.00881 0.01305 -0.04234 50 2PZ -0.04012 0.09912 0.00620 0.04952 -0.03895 51 3S -0.33631 4.50277 0.20868 2.13308 -0.55013 52 3PX -0.10732 1.69849 0.07995 0.82346 -0.23239 53 3PY -0.15482 -0.99616 -0.01918 -0.43626 -0.06358 54 3PZ -0.03502 1.68158 0.07330 0.79667 -0.11020 55 4XX -0.03640 0.16615 0.02343 -0.03538 -0.05390 56 4YY 0.04407 -0.16435 -0.02469 0.01956 0.00285 57 4ZZ -0.04551 -0.00934 -0.04310 0.02356 0.01005 58 4XY -0.01422 0.01062 0.01524 -0.02857 -0.02390 59 4XZ -0.09564 0.38047 -0.03188 0.11770 -0.07121 60 4YZ -0.01757 -0.16336 -0.04448 -0.00767 -0.01705 61 5 H 1S 0.05624 0.11330 -0.00999 0.00771 0.03081 62 2S -0.01211 -0.59132 -0.01304 -0.27265 -0.03291 63 6 H 1S 0.05410 -0.11390 0.01001 -0.00803 0.03129 64 2S -0.00130 0.59030 0.01296 0.27317 -0.03220 65 7 C 1S 0.02924 0.00638 -0.00761 0.12054 0.03948 66 2S -0.03832 0.15493 0.11821 0.97243 -0.16345 67 2PX -0.23059 0.03134 -0.07811 -0.20650 -0.32343 68 2PY 0.16373 0.18332 0.22729 -0.25245 0.09801 69 2PZ -0.13775 -0.05094 -0.05119 0.04624 -0.23208 70 3S -0.66757 -0.61748 0.09433 -6.63166 -1.13016 71 3PX -0.17371 -0.05889 0.02282 -0.68549 -0.42084 72 3PY 0.17505 0.27882 0.20513 -2.67251 0.34288 73 3PZ -0.21837 -0.55905 -0.14394 -2.30905 -0.38768 74 4XX -0.00549 -0.24272 -0.19725 0.15749 -0.21344 75 4YY -0.04649 0.45592 0.45900 -0.52131 0.21141 76 4ZZ 0.07652 -0.15543 -0.26094 0.13768 -0.04174 77 4XY 0.21390 -0.01128 -0.45049 -0.04871 0.16315 78 4XZ -0.19345 0.08378 -0.08989 -0.31469 -0.40819 79 4YZ 0.17067 0.12581 -0.54854 -0.35734 0.12795 80 8 H 1S 0.00361 -0.10520 0.29977 0.24606 0.03724 81 2S 0.05395 0.09067 -0.13652 -0.84966 0.04010 82 9 C 1S 0.02895 -0.00692 0.00756 -0.12105 0.03839 83 2S -0.03998 -0.15811 -0.11845 -0.97276 -0.17163 84 2PX -0.23066 -0.02771 0.07825 0.20951 -0.32083 85 2PY -0.16047 0.18729 0.22720 -0.25160 -0.09975 86 2PZ -0.13690 0.05347 0.05221 -0.04525 -0.23245 87 3S -0.65190 0.63240 -0.09335 6.64645 -1.06885 88 3PX -0.17275 0.06252 -0.02307 0.68723 -0.41539 89 3PY -0.17221 0.27536 0.20481 -2.67834 -0.36634 90 3PZ -0.20918 0.56803 0.14478 2.30462 -0.36842 91 4XX -0.00340 0.24341 0.19699 -0.15405 -0.21613 92 4YY -0.05098 -0.45478 -0.45496 0.52108 0.21909 93 4ZZ 0.07788 0.15477 0.25697 -0.13996 -0.04400 94 4XY -0.21441 -0.00767 -0.44997 -0.04830 -0.16114 95 4XZ -0.19522 -0.07975 0.08716 0.31720 -0.40533 96 4YZ -0.17013 0.12546 -0.55126 -0.35237 -0.12975 97 10 H 1S 0.00407 0.10514 -0.29898 -0.24456 0.03449 98 2S 0.05312 -0.08918 0.13606 0.84800 0.04803 99 11 H 1S -0.05836 0.12683 0.00987 0.01838 -0.00850 100 2S 0.02298 -0.59820 -0.07980 -0.25676 0.06750 101 12 H 1S -0.06058 -0.12728 -0.01004 -0.01879 -0.00863 102 2S 0.03296 0.59900 0.07993 0.25640 0.06758 103 13 C 1S -0.01297 -0.04795 -0.00917 0.00101 -0.00810 104 2S -0.04717 -0.38238 -0.01025 0.13543 0.04258 105 2PX -0.02544 -0.07577 -0.00389 0.02534 0.02088 106 2PY 0.03385 0.12054 0.00629 -0.04999 -0.01450 107 2PZ -0.03657 -0.21618 -0.03268 -0.08410 -0.00877 108 3S 0.31807 3.30304 0.37246 0.73324 0.07370 109 3PX 0.02993 -0.30367 -0.04497 -0.48002 -0.05514 110 3PY 0.04512 -0.09186 -0.08047 -0.23400 0.08080 111 3PZ -0.16260 -1.28271 -0.10408 0.06955 0.01916 112 4XX -0.04743 0.00159 -0.02817 -0.04963 -0.02646 113 4YY -0.03130 -0.33398 -0.00138 0.16090 -0.03357 114 4ZZ 0.07641 0.35846 0.00818 -0.14073 0.00617 115 4XY -0.02197 -0.02188 -0.00261 0.08734 -0.02662 116 4XZ 0.01835 0.15113 0.01259 -0.03091 -0.02646 117 4YZ -0.06146 -0.07907 -0.02323 0.06414 -0.01345 118 14 H 1S 0.00330 -0.17600 -0.01463 0.01983 0.02065 119 2S -0.04028 -0.07161 0.02147 0.11091 0.00137 120 15 H 1S -0.00262 -0.12365 -0.00693 -0.05933 -0.03018 121 2S 0.03782 -0.01758 -0.02122 -0.19923 -0.03165 122 16 C 1S -0.01209 0.04827 0.00919 -0.00091 -0.00826 123 2S -0.04119 0.38537 0.01074 -0.13558 0.04046 124 2PX -0.02415 0.07693 0.00398 -0.02574 0.02028 125 2PY -0.03129 0.12115 0.00624 -0.05036 0.01339 126 2PZ -0.03244 0.21703 0.03274 0.08395 -0.00884 127 3S 0.26142 -3.31238 -0.37393 -0.73327 0.07645 128 3PX 0.03585 0.30445 0.04504 0.48040 -0.05150 129 3PY -0.04409 -0.09593 -0.08054 -0.23390 -0.08295 130 3PZ -0.13982 1.28818 0.10436 -0.07091 0.01385 131 4XX -0.04687 -0.00113 0.02809 0.05011 -0.02592 132 4YY -0.02507 0.33479 0.00150 -0.16091 -0.03682 133 4ZZ 0.06962 -0.36049 -0.00847 0.14071 0.00919 134 4XY 0.02086 -0.02105 -0.00253 0.08686 0.02766 135 4XZ 0.01537 -0.15311 -0.01285 0.03167 -0.02516 136 4YZ 0.05806 -0.07821 -0.02330 0.06304 0.01413 137 17 H 1S 0.00587 0.17659 0.01478 -0.01999 0.01987 138 2S -0.03903 0.07161 -0.02134 -0.11135 0.00028 139 18 H 1S -0.00072 0.12322 0.00691 0.05969 -0.02985 140 2S 0.03867 0.01627 0.02124 0.19960 -0.02953 141 19 O 1S -0.05213 0.01548 -0.03205 0.02772 -0.00554 142 2S -0.46618 0.36085 -0.05435 0.86450 -0.06075 143 2PX -0.00116 0.00243 -0.03813 -0.04670 0.06083 144 2PY -0.05352 0.00401 -0.02751 -0.04372 -0.05859 145 2PZ -0.00235 0.02443 -0.02729 -0.01014 0.04408 146 3S 1.71327 -1.13446 0.43148 -2.95787 0.21561 147 3PX -0.16049 0.06274 0.21009 0.62530 -1.11258 148 3PY -0.36913 0.35301 -0.08672 0.98388 0.38126 149 3PZ -0.06152 -0.09136 0.14196 0.14431 -0.84106 150 4XX 0.21293 0.04072 0.04581 -0.03951 0.28992 151 4YY -0.39504 -0.15340 -0.14897 -0.24775 -0.33854 152 4ZZ -0.05590 0.09097 -0.08124 0.26204 0.08214 153 4XY -0.19469 0.12862 -0.41817 0.03475 0.63555 154 4XZ 0.58449 -0.08564 0.19502 -0.16485 0.25377 155 4YZ -0.18225 0.12162 -0.26960 0.14307 0.48861 156 20 O 1S -0.05222 -0.01443 0.03220 -0.02764 -0.00584 157 2S -0.47143 -0.34903 0.05424 -0.86417 -0.06864 158 2PX -0.00095 -0.00219 0.03838 0.04609 0.06120 159 2PY 0.05343 0.00386 -0.02776 -0.04436 0.05805 160 2PZ -0.00243 -0.02414 0.02736 0.00958 0.04435 161 3S 1.72898 1.09342 -0.43296 2.95605 0.24332 162 3PX -0.16317 -0.06072 -0.21107 -0.61322 -1.11888 163 3PY 0.37404 0.33970 -0.08602 0.98879 -0.36802 164 3PZ -0.06035 0.09194 -0.14270 -0.13266 -0.84447 165 4XX 0.21300 -0.04247 -0.04642 0.03656 0.28934 166 4YY -0.39449 0.15619 0.15283 0.25020 -0.33255 167 4ZZ -0.05554 -0.08756 0.07896 -0.26159 0.07677 168 4XY 0.19213 0.12416 -0.41837 0.04095 -0.63684 169 4XZ 0.58638 0.07570 -0.19796 0.16311 0.25340 170 4YZ 0.18105 0.11809 -0.27009 0.14983 -0.48938 171 21 C 1S 0.05019 -0.00067 -0.00005 0.00046 -0.08410 172 2S -0.04149 0.00198 -0.00019 -0.00082 0.16549 173 2PX 0.15205 -0.00239 -0.00023 0.00160 -0.28454 174 2PY 0.00113 0.31235 -0.32832 0.53535 0.00314 175 2PZ 0.14383 -0.00173 -0.00063 0.00236 -0.25337 176 3S -1.27326 0.01650 0.00144 -0.01032 2.03636 177 3PX 0.21056 -0.00339 -0.00012 0.00290 -0.43744 178 3PY 0.00114 0.34079 -0.35572 0.33130 0.00212 179 3PZ 0.09247 -0.00125 -0.00061 0.00130 -0.31530 180 4XX 0.42431 -0.00438 -0.00048 0.00102 -0.26724 181 4YY -0.74785 0.00775 0.00023 -0.00109 0.46981 182 4ZZ 0.40023 -0.00472 0.00022 0.00066 -0.28456 183 4XY -0.00249 -0.34065 0.20945 -0.47286 -0.00200 184 4XZ 0.01546 0.00032 0.00025 -0.00199 0.18931 185 4YZ -0.00354 -0.25462 0.25301 -0.34941 -0.00006 186 22 H 1S -0.06427 0.00031 0.00010 0.00018 -0.04328 187 2S 0.23640 -0.00233 -0.00035 0.00145 -0.14862 188 23 H 1S -0.08438 0.00083 0.00010 -0.00014 -0.00547 189 2S 0.17878 -0.00182 -0.00030 0.00030 -0.13110 176 177 178 179 180 V V V V V Eigenvalues -- 2.94537 3.11852 3.14233 4.01455 4.14534 1 1 C 1S 0.00083 -0.00076 -0.06055 -0.01625 -0.00301 2 2S -0.02388 0.20266 -0.01480 0.23464 -0.39513 3 2PX -0.17094 0.00312 0.08752 -0.02887 0.03987 4 2PY 0.40651 0.02186 0.08168 0.03426 0.02173 5 2PZ -0.15433 -0.01984 0.05265 -0.03506 0.04127 6 3S 0.27607 -1.00028 2.84070 -0.39444 2.11058 7 3PX -0.62508 -0.42654 0.94667 -0.18498 0.85480 8 3PY 1.48870 -0.15981 0.77224 0.05077 0.65515 9 3PZ -0.39717 -0.21220 0.96206 -0.09520 0.66891 10 4XX -0.36706 -0.06867 -0.13428 -0.13283 0.13836 11 4YY 0.64953 0.10344 0.38659 -0.08725 0.18940 12 4ZZ -0.24679 -0.11865 -0.31821 -0.09108 0.07279 13 4XY 0.28484 -0.20269 -0.53022 0.01363 -0.03107 14 4XZ -0.38218 -0.05109 0.04095 -0.04444 0.07926 15 4YZ 0.31127 -0.13839 -0.42280 0.00525 -0.03944 16 2 C 1S 0.00176 -0.01112 0.06204 0.00818 -0.00458 17 2S 0.31253 -0.48384 0.29714 -0.24783 0.65171 18 2PX -0.21741 0.03682 0.17097 0.00098 0.03501 19 2PY 0.14449 -0.06951 -0.02747 -0.01245 0.00796 20 2PZ -0.23492 -0.03033 0.11801 -0.00970 0.02584 21 3S 0.03097 1.12242 -2.67381 0.49180 -1.99177 22 3PX -0.88960 0.05060 0.17904 -0.10246 -0.00229 23 3PY -0.19432 0.62384 -1.30843 0.30697 -1.20297 24 3PZ -1.12380 -0.15893 -0.18847 -0.15831 -0.06389 25 4XX 0.13894 0.10645 -0.13715 0.10918 -0.24176 26 4YY 0.01843 0.18470 0.42907 0.07568 -0.17333 27 4ZZ -0.16373 -0.10087 -0.33740 0.08986 -0.21553 28 4XY -0.39774 -0.00186 -0.03228 -0.02239 0.00534 29 4XZ 0.18517 -0.14257 -0.43568 0.01651 -0.09771 30 4YZ -0.45272 -0.03915 0.00652 -0.04390 0.00578 31 3 C 1S -0.00174 0.01124 -0.06202 0.00818 -0.00409 32 2S -0.31237 0.48304 -0.29697 -0.24827 -0.59953 33 2PX 0.21776 -0.03758 -0.17059 0.00101 -0.03712 34 2PY 0.14310 -0.06942 -0.02645 0.01258 0.00628 35 2PZ 0.23476 0.03062 -0.11808 -0.00978 -0.02454 36 3S -0.03018 -1.12507 2.67202 0.49431 2.01734 37 3PX 0.88929 -0.04977 -0.18210 -0.10449 -0.00352 38 3PY -0.19924 0.62478 -1.30784 -0.30838 -1.20550 39 3PZ 1.12365 0.16020 0.18567 -0.16066 0.05579 40 4XX -0.14084 -0.10728 0.13773 0.10946 0.21141 41 4YY -0.01461 -0.18344 -0.42896 0.07558 0.13807 42 4ZZ 0.16204 0.10107 0.33648 0.09026 0.18863 43 4XY -0.39656 -0.00276 -0.03467 0.02245 0.00577 44 4XZ -0.18766 0.14197 0.43453 0.01666 0.10072 45 4YZ -0.45243 -0.04044 0.00298 0.04401 0.00423 46 4 C 1S -0.00086 0.00065 0.06051 -0.01628 -0.00717 47 2S 0.02301 -0.20178 0.01483 0.23593 0.46776 48 2PX 0.17186 -0.00277 -0.08709 -0.02899 -0.03950 49 2PY 0.40574 0.02203 0.08264 -0.03402 0.01934 50 2PZ 0.15489 0.02024 -0.05227 -0.03517 -0.03953 51 3S -0.27585 1.00077 -2.83904 -0.39863 -2.09909 52 3PX 0.62932 0.42650 -0.94464 -0.18757 -0.85877 53 3PY 1.48558 -0.16130 0.77695 -0.04982 0.65960 54 3PZ 0.40077 0.21173 -0.95913 -0.09682 -0.67252 55 4XX 0.36871 0.06740 0.13182 -0.13354 -0.17937 56 4YY -0.65182 -0.10219 -0.38214 -0.08761 -0.22703 57 4ZZ 0.24750 0.11786 0.31614 -0.09142 -0.11289 58 4XY 0.28114 -0.20311 -0.53131 -0.01342 -0.03035 59 4XZ 0.38342 0.05053 -0.04309 -0.04474 -0.07964 60 4YZ 0.30758 -0.13890 -0.42426 -0.00512 -0.03852 61 5 H 1S -0.00037 0.12293 0.29137 0.03382 0.01167 62 2S 0.04319 -0.12813 0.19102 -0.04151 0.28546 63 6 H 1S 0.00052 -0.12298 -0.29126 0.03391 -0.00679 64 2S -0.04310 0.12817 -0.19094 -0.04222 -0.29582 65 7 C 1S -0.02480 0.06918 -0.04065 -0.02836 0.07871 66 2S -0.31474 0.38645 -0.23879 0.40513 -0.93111 67 2PX 0.04803 -0.38460 0.11642 -0.06548 0.15509 68 2PY 0.04584 0.21030 -0.05799 0.06389 0.10705 69 2PZ -0.02138 -0.15883 0.05146 -0.00401 0.06527 70 3S 1.69629 -3.66285 2.26227 -0.95572 2.93177 71 3PX 0.22940 -1.03302 0.53666 -0.35878 1.15788 72 3PY 0.69767 -0.63896 0.76998 0.09442 0.62166 73 3PZ 0.66520 -1.80873 1.03588 -0.41098 1.55196 74 4XX -0.01616 -0.31730 0.08907 -0.12875 0.45115 75 4YY 0.10568 0.23338 -0.02815 -0.14017 0.56324 76 4ZZ 0.02124 -0.02310 -0.00435 -0.12490 0.41868 77 4XY -0.02199 0.39910 -0.13077 -0.07727 0.01410 78 4XZ 0.06345 -0.47471 0.17027 -0.06832 0.12964 79 4YZ 0.01798 0.29643 -0.11448 -0.05931 0.03250 80 8 H 1S -0.01666 -0.13445 0.08505 0.10904 -0.08067 81 2S 0.21025 -0.32301 0.26896 -0.06726 0.46499 82 9 C 1S 0.02475 -0.06943 0.04067 -0.02845 -0.09062 83 2S 0.31588 -0.38827 0.24001 0.40635 1.01042 84 2PX -0.04725 0.38458 -0.11646 -0.06550 -0.15739 85 2PY 0.04598 0.20942 -0.05803 -0.06395 0.10261 86 2PZ 0.02216 0.15905 -0.05148 -0.00437 -0.06703 87 3S -1.69462 3.66717 -2.26389 -0.95493 -2.90410 88 3PX -0.22780 1.03236 -0.53650 -0.35841 -1.15527 89 3PY 0.70156 -0.64590 0.77507 -0.09259 0.63188 90 3PZ -0.66252 1.80816 -1.03463 -0.41091 -1.55195 91 4XX 0.01640 0.31851 -0.08986 -0.12952 -0.50170 92 4YY -0.10615 -0.23596 0.02883 -0.14093 -0.60714 93 4ZZ -0.02110 0.02414 0.00365 -0.12523 -0.46664 94 4XY -0.02117 0.39664 -0.13008 0.07709 0.01329 95 4XZ -0.06214 0.47640 -0.17112 -0.06787 -0.13068 96 4YZ 0.01769 0.29529 -0.11442 0.05877 0.03195 97 10 H 1S 0.01625 0.13463 -0.08535 0.10856 0.08608 98 2S -0.21028 0.32241 -0.26922 -0.06702 -0.47743 99 11 H 1S 0.02702 0.07294 0.20905 -0.00599 0.01391 100 2S 0.02913 -0.19037 0.15943 0.12630 0.31180 101 12 H 1S -0.02712 -0.07353 -0.20900 -0.00619 -0.00875 102 2S -0.02934 0.19012 -0.15968 0.12553 -0.31958 103 13 C 1S 0.00061 0.01405 0.03726 0.02984 -0.02803 104 2S -0.04345 0.14514 -0.04845 -0.22126 0.46532 105 2PX 0.03659 0.02655 0.02301 -0.00306 0.06472 106 2PY -0.13542 -0.01308 -0.06201 0.01673 -0.00348 107 2PZ 0.13552 -0.03214 0.16950 0.00490 0.02919 108 3S -0.38577 -0.09548 -1.47416 -0.08460 -1.08879 109 3PX 0.10840 -0.34197 0.28710 0.10424 -0.04167 110 3PY -0.70360 0.02167 0.09865 0.00296 0.36903 111 3PZ 0.60730 0.13202 0.37255 0.05090 0.66854 112 4XX -0.02093 0.02906 0.20347 0.14160 -0.14202 113 4YY 0.36762 -0.00875 0.00062 0.11724 -0.23878 114 4ZZ -0.35079 -0.04532 -0.07700 0.09769 -0.23577 115 4XY 0.03197 0.05160 0.04978 -0.01101 -0.00141 116 4XZ -0.12078 0.01099 0.00972 -0.02898 -0.07362 117 4YZ 0.09164 0.10492 0.29893 0.00511 0.00789 118 14 H 1S 0.02578 0.01691 -0.03999 -0.00059 0.14054 119 2S -0.02441 0.13239 0.05331 -0.07312 -0.19396 120 15 H 1S 0.00584 -0.03407 0.03553 -0.01961 -0.00908 121 2S 0.00716 -0.13263 0.10863 0.05764 -0.17247 122 16 C 1S -0.00061 -0.01403 -0.03737 0.02982 0.01600 123 2S 0.04381 -0.14487 0.04863 -0.22090 -0.39221 124 2PX -0.03711 -0.02660 -0.02340 -0.00308 -0.06491 125 2PY -0.13491 -0.01316 -0.06186 -0.01677 -0.00186 126 2PZ -0.13595 0.03203 -0.16999 0.00470 -0.03014 127 3S 0.38573 0.09575 1.47535 -0.08464 1.12876 128 3PX -0.11002 0.34156 -0.28775 0.10396 0.04226 129 3PY -0.70203 0.02144 0.10013 -0.00297 0.36581 130 3PZ -0.60896 -0.13229 -0.37262 0.05184 -0.66234 131 4XX 0.02141 -0.02898 -0.20362 0.14163 0.09493 132 4YY -0.36834 0.00828 -0.00227 0.11695 0.19772 133 4ZZ 0.35098 0.04568 0.07840 0.09754 0.18924 134 4XY 0.03102 0.05197 0.05050 0.01102 -0.00104 135 4XZ 0.12163 -0.01040 -0.00843 -0.02899 0.07460 136 4YZ 0.08922 0.10486 0.29917 -0.00505 0.00948 137 17 H 1S -0.02593 -0.01684 0.03996 -0.00051 -0.13626 138 2S 0.02433 -0.13232 -0.05315 -0.07350 0.18111 139 18 H 1S -0.00574 0.03411 -0.03547 -0.01968 0.01349 140 2S -0.00709 0.13249 -0.10872 0.05718 0.15875 141 19 O 1S -0.00805 -0.00070 0.00884 -0.38669 -0.39428 142 2S -0.17362 0.47717 -0.25877 -0.42753 -0.61027 143 2PX -0.01088 -0.00862 0.00192 0.05451 0.08109 144 2PY 0.01750 0.03103 -0.00868 0.13412 0.16545 145 2PZ -0.00765 -0.00317 -0.00839 0.02348 0.00537 146 3S 0.70356 -1.70433 0.86750 4.74918 5.28824 147 3PX -0.14241 1.40326 -0.55948 -0.20748 -0.90117 148 3PY -0.24095 0.08797 -0.14438 -0.98128 -0.83736 149 3PZ -0.03798 0.92555 -0.31577 -0.06928 -0.43344 150 4XX 0.01674 -0.46317 0.21231 -1.22785 -1.15176 151 4YY 0.02800 0.32313 -0.06308 -1.13687 -1.25196 152 4ZZ -0.04544 -0.12565 0.06129 -1.31272 -1.33780 153 4XY 0.00996 -0.43473 0.14827 -0.05857 0.15536 154 4XZ 0.03351 -0.37608 0.11944 0.10945 0.23891 155 4YZ -0.03416 -0.33734 0.10311 -0.07349 0.07920 156 20 O 1S 0.00809 0.00064 -0.00884 -0.38705 0.39370 157 2S 0.17430 -0.47602 0.25829 -0.42781 0.60761 158 2PX 0.01073 0.00832 -0.00181 0.05447 -0.08319 159 2PY 0.01724 0.03117 -0.00874 -0.13445 0.16571 160 2PZ 0.00767 0.00312 0.00837 0.02304 -0.00642 161 3S -0.70562 1.70270 -0.86664 4.75311 -5.27688 162 3PX 0.14490 -1.40200 0.55841 -0.20657 0.89919 163 3PY -0.24054 0.09201 -0.14573 0.98231 -0.83412 164 3PZ 0.03887 -0.92558 0.31516 -0.06582 0.43048 165 4XX -0.01747 0.46169 -0.21170 -1.22923 1.15383 166 4YY -0.02689 -0.32067 0.06230 -1.13841 1.24912 167 4ZZ 0.04499 0.12413 -0.06101 -1.31352 1.33825 168 4XY 0.01110 -0.43670 0.14859 0.05828 0.15296 169 4XZ -0.03433 0.37425 -0.11873 0.10970 -0.23346 170 4YZ -0.03347 -0.33990 0.10366 0.07420 0.07685 171 21 C 1S 0.00005 -0.00005 -0.00001 -0.13443 0.00188 172 2S -0.00021 0.00011 -0.00018 1.13657 -0.00687 173 2PX 0.00024 -0.00023 0.00007 0.15857 0.00010 174 2PY -0.11226 -0.27232 0.04016 -0.00021 -0.08162 175 2PZ -0.00003 -0.00049 0.00003 0.12016 -0.00020 176 3S -0.00165 0.00049 0.00034 -1.95738 -0.01827 177 3PX -0.00006 -0.00039 -0.00020 0.63034 0.00296 178 3PY -0.05803 -0.73722 0.22872 -0.00100 -0.33572 179 3PZ 0.00049 -0.00181 0.00063 0.54745 0.00253 180 4XX 0.00021 0.00014 -0.00004 -0.65721 0.00589 181 4YY -0.00052 -0.00111 0.00036 -0.48635 0.00667 182 4ZZ 0.00034 0.00073 -0.00022 -0.63974 0.00599 183 4XY 0.08104 0.33258 -0.07112 0.00015 -0.04791 184 4XZ 0.00002 0.00084 -0.00016 -0.04877 -0.00138 185 4YZ 0.05569 0.26749 -0.06498 0.00035 -0.09004 186 22 H 1S -0.00004 0.00003 -0.00007 0.23592 -0.00026 187 2S -0.00002 0.00022 -0.00017 -0.03426 0.00362 188 23 H 1S 0.00012 -0.00002 0.00003 0.23941 0.00016 189 2S 0.00029 -0.00018 0.00015 -0.02006 0.00248 181 182 183 184 185 V V V V V Eigenvalues -- 4.14961 4.25173 4.27633 4.37384 4.41238 1 1 C 1S -0.16524 -0.26678 -0.14282 -0.05067 -0.24956 2 2S 1.17520 1.46535 0.80586 0.30361 1.44613 3 2PX -0.00342 -0.10441 -0.04650 0.00666 -0.06348 4 2PY 0.04756 0.05352 0.04276 -0.00626 -0.17237 5 2PZ 0.01950 -0.06995 -0.01521 0.03084 -0.01514 6 3S 0.15667 1.09260 0.62863 -0.08023 0.73354 7 3PX -0.09942 0.24407 0.09281 -0.06729 -0.15445 8 3PY -0.04289 -0.00105 -0.08743 0.03601 0.25410 9 3PZ -0.10629 0.16020 0.01010 -0.09093 -0.30350 10 4XX -0.66607 -1.04159 -0.53294 -0.15316 -0.94020 11 4YY -0.62205 -0.90938 -0.50162 -0.17972 -1.18000 12 4ZZ -0.65362 -1.04323 -0.57204 -0.19974 -0.94620 13 4XY -0.00510 0.02361 0.01504 -0.02125 0.03209 14 4XZ -0.01043 -0.03371 -0.02602 -0.00587 -0.00368 15 4YZ -0.00915 0.03091 0.00140 -0.04176 -0.01241 16 2 C 1S -0.11985 0.06027 0.01013 -0.11805 -0.19368 17 2S 0.70266 -0.30028 -0.16257 0.48182 0.57359 18 2PX -0.04515 -0.09119 -0.04966 0.00702 -0.09509 19 2PY 0.03285 0.05435 0.02794 -0.02075 -0.05261 20 2PZ 0.01858 -0.10002 -0.02279 0.01143 -0.01614 21 3S 0.36775 -0.45153 -0.16631 0.70992 1.48887 22 3PX -0.04577 0.13264 0.16459 0.06340 -0.06799 23 3PY 0.07675 -0.17376 0.04470 0.14289 0.68640 24 3PZ -0.07681 0.15661 0.11552 -0.18361 -0.05527 25 4XX -0.41604 0.29478 0.11783 -0.35476 -0.59049 26 4YY -0.47693 0.24797 0.05951 -0.44485 -0.58254 27 4ZZ -0.34968 0.19107 0.13177 -0.35709 -0.51851 28 4XY -0.01612 -0.08503 0.00074 0.02902 -0.04508 29 4XZ 0.06310 0.04944 0.05084 -0.03129 0.13075 30 4YZ 0.01683 -0.09871 -0.00008 -0.00233 -0.02034 31 3 C 1S -0.12016 0.06041 0.01082 -0.11618 0.19355 32 2S 0.74331 -0.30185 -0.16634 0.47683 -0.57016 33 2PX -0.04294 -0.09113 -0.04948 0.00804 0.09507 34 2PY -0.03296 -0.05381 -0.02786 0.02017 -0.05279 35 2PZ 0.02025 -0.09994 -0.02272 0.01150 0.01588 36 3S 0.24214 -0.44902 -0.16861 0.69342 -1.48852 37 3PX -0.04644 0.13225 0.16559 0.06389 0.06848 38 3PY -0.00040 0.17139 -0.04548 -0.13546 0.68663 39 3PZ -0.08103 0.15674 0.11648 -0.18372 0.05933 40 4XX -0.43142 0.29600 0.12037 -0.34940 0.58831 41 4YY -0.48800 0.24781 0.06211 -0.43900 0.58223 42 4ZZ -0.36362 0.19217 0.13440 -0.35191 0.51653 43 4XY 0.01549 0.08468 -0.00103 -0.02917 -0.04467 44 4XZ 0.05626 0.05002 0.05090 -0.03221 -0.13062 45 4YZ -0.01761 0.09860 -0.00062 0.00186 -0.01987 46 4 C 1S -0.16513 -0.26655 -0.14219 -0.04875 0.25042 47 2S 1.14747 1.46455 0.80206 0.29155 -1.45085 48 2PX -0.00096 -0.10456 -0.04661 0.00707 0.06341 49 2PY -0.04889 -0.05317 -0.04312 0.00466 -0.17228 50 2PZ 0.02202 -0.06999 -0.01540 0.03081 0.01478 51 3S 0.29070 1.08853 0.62606 -0.08149 -0.73649 52 3PX -0.04482 0.24292 0.09345 -0.06455 0.15510 53 3PY 0.00065 0.00053 0.08897 -0.03437 0.25275 54 3PZ -0.06357 0.15892 0.01065 -0.08738 0.30403 55 4XX -0.65588 -1.04108 -0.53063 -0.14553 0.94353 56 4YY -0.60851 -0.90834 -0.49866 -0.17073 1.18299 57 4ZZ -0.64767 -1.04250 -0.56972 -0.19228 0.94958 58 4XY 0.00743 -0.02314 -0.01491 0.02135 0.03282 59 4XZ -0.00508 -0.03391 -0.02620 -0.00583 0.00402 60 4YZ 0.01197 -0.03041 -0.00115 0.04168 -0.01195 61 5 H 1S 0.07446 0.10954 0.05157 0.04753 0.06803 62 2S -0.17646 -0.14059 -0.14143 -0.09070 -0.26240 63 6 H 1S 0.07511 0.10948 0.05135 0.04700 -0.06853 64 2S -0.15779 -0.14076 -0.14105 -0.08833 0.26350 65 7 C 1S -0.19000 0.00969 0.16118 0.26371 -0.07804 66 2S 1.23874 -0.14512 -0.73676 -1.30241 0.69405 67 2PX -0.04067 -0.01738 0.01357 0.00272 0.00552 68 2PY 0.06841 -0.04591 -0.01049 -0.02884 -0.05586 69 2PZ -0.03901 -0.01628 0.05518 0.08785 -0.01958 70 3S 0.39907 0.09837 -0.39013 -1.36210 0.27698 71 3PX 0.00348 0.23659 0.10075 0.03431 0.48385 72 3PY -0.08369 0.10218 -0.17147 0.10430 -0.02173 73 3PZ -0.05967 0.25034 -0.09089 -0.30621 0.06123 74 4XX -0.79023 0.05161 0.57010 1.00920 -0.40935 75 4YY -0.69882 0.05391 0.51152 0.89212 -0.43932 76 4ZZ -0.76441 0.08350 0.59956 0.99409 -0.36619 77 4XY 0.02128 -0.00486 -0.02675 -0.04817 0.02536 78 4XZ -0.02260 0.03994 0.01221 0.06431 0.02321 79 4YZ -0.00421 -0.02469 0.00497 0.00472 -0.01850 80 8 H 1S 0.09036 0.03298 -0.08391 -0.06448 0.08330 81 2S -0.22112 0.12948 0.05795 0.20518 -0.08555 82 9 C 1S -0.18432 0.00951 0.16103 0.26404 0.07566 83 2S 1.17380 -0.14270 -0.73605 -1.30708 -0.68199 84 2PX -0.03033 -0.01765 0.01344 0.00296 -0.00575 85 2PY -0.07522 0.04613 0.01034 0.02813 -0.05597 86 2PZ -0.03500 -0.01622 0.05509 0.08790 0.01855 87 3S 0.58941 0.09191 -0.39056 -1.35712 -0.26648 88 3PX 0.07943 0.23295 0.09977 0.03263 -0.48499 89 3PY 0.04199 -0.10132 0.17089 -0.10487 -0.02228 90 3PZ 0.04214 0.24663 -0.09133 -0.30375 -0.05848 91 4XX -0.75834 0.05034 0.56952 1.01146 0.40026 92 4YY -0.65958 0.05255 0.51102 0.89434 0.43134 93 4ZZ -0.73491 0.08266 0.59902 0.99607 0.35698 94 4XY -0.02218 0.00464 0.02678 0.04810 0.02538 95 4XZ -0.01414 0.03961 0.01214 0.06434 -0.02363 96 4YZ 0.00264 0.02438 -0.00549 -0.00565 -0.01823 97 10 H 1S 0.08497 0.03284 -0.08406 -0.06524 -0.08218 98 2S -0.18993 0.12843 0.05816 0.20634 0.08458 99 11 H 1S 0.07127 -0.03246 0.00752 0.04312 -0.06647 100 2S -0.10916 -0.00006 0.03341 -0.08654 -0.06208 101 12 H 1S 0.07183 -0.03249 0.00780 0.04374 0.06636 102 2S -0.08890 -0.00059 0.03261 -0.08639 0.06197 103 13 C 1S -0.18461 0.21835 -0.07494 -0.12987 0.14323 104 2S 1.11943 -1.11002 0.45520 0.57856 -0.91850 105 2PX -0.00450 -0.02280 -0.01276 -0.04623 0.02457 106 2PY -0.02798 0.00537 -0.01966 0.01605 -0.05123 107 2PZ -0.01250 -0.04203 0.03404 0.03881 -0.03616 108 3S 0.66411 -0.91504 0.19079 0.56003 -0.14687 109 3PX 0.01416 0.03424 0.07193 0.20184 -0.26922 110 3PY 0.07533 -0.06017 0.00376 0.03013 -0.09466 111 3PZ 0.06180 0.04608 0.02588 -0.07990 -0.23270 112 4XX -0.72563 0.83368 -0.29021 -0.47222 0.56599 113 4YY -0.62783 0.71382 -0.26848 -0.41517 0.66081 114 4ZZ -0.71691 0.81432 -0.32555 -0.44571 0.55428 115 4XY -0.00505 -0.00326 0.00026 0.00292 0.02287 116 4XZ 0.01085 -0.01373 -0.02209 0.00045 -0.03381 117 4YZ -0.01940 0.01069 0.01299 -0.04187 0.03449 118 14 H 1S 0.06245 -0.06225 0.02075 0.02508 -0.01999 119 2S -0.19976 0.19526 -0.11094 -0.28404 0.23040 120 15 H 1S 0.06576 -0.05763 0.02662 0.04791 -0.08883 121 2S -0.20659 0.22639 -0.03179 -0.00419 0.13245 122 16 C 1S -0.18598 0.21842 -0.07487 -0.13100 -0.14161 123 2S 1.14638 -1.11109 0.45392 0.58615 0.91094 124 2PX -0.00018 -0.02285 -0.01293 -0.04643 -0.02438 125 2PY 0.02825 -0.00526 0.01955 -0.01652 -0.05123 126 2PZ -0.01053 -0.04208 0.03406 0.03905 0.03541 127 3S 0.59427 -0.91367 0.19152 0.55890 0.13828 128 3PX 0.01050 0.03356 0.07312 0.20403 0.26824 129 3PY -0.09869 0.06109 -0.00379 -0.03153 -0.09513 130 3PZ 0.10407 0.04542 0.02453 -0.07746 0.23369 131 4XX -0.73284 0.83404 -0.28986 -0.47665 -0.55989 132 4YY -0.64171 0.71436 -0.26781 -0.42073 -0.65575 133 4ZZ -0.73037 0.81490 -0.32480 -0.44996 -0.54805 134 4XY 0.00528 0.00308 -0.00015 -0.00264 0.02276 135 4XZ 0.00602 -0.01365 -0.02182 0.00099 0.03402 136 4YZ 0.01891 -0.01100 -0.01258 0.04234 0.03403 137 17 H 1S 0.07138 -0.06234 0.02040 0.02534 0.01977 138 2S -0.21154 0.19596 -0.11100 -0.28616 -0.22792 139 18 H 1S 0.06475 -0.05781 0.02681 0.04876 0.08835 140 2S -0.21735 0.22658 -0.03120 -0.00547 -0.13182 141 19 O 1S 0.01058 0.02881 0.08993 -0.12526 -0.08635 142 2S -0.01087 0.12613 0.02100 -0.11041 -0.10897 143 2PX -0.03992 0.00212 0.03244 0.03994 0.03078 144 2PY -0.01115 -0.00219 -0.04561 0.07624 0.04466 145 2PZ -0.02619 -0.00957 0.02161 0.02011 0.01545 146 3S -0.08501 -0.58543 -1.08186 1.73196 1.11613 147 3PX 0.02678 0.06011 0.08045 -0.11288 -0.06453 148 3PY -0.04415 0.21500 0.04305 -0.17556 -0.14872 149 3PZ 0.01601 0.02833 0.09716 0.00856 -0.06175 150 4XX 0.08192 0.07483 0.25104 -0.48785 -0.29747 151 4YY 0.02980 -0.00025 0.47381 -0.47346 -0.28874 152 4ZZ 0.06981 0.10004 0.25380 -0.46606 -0.30587 153 4XY 0.04341 0.02708 -0.14930 0.02462 -0.00889 154 4XZ 0.06583 -0.04917 -0.01377 -0.12187 -0.00909 155 4YZ 0.03293 0.03339 -0.12773 0.00698 -0.01201 156 20 O 1S -0.01492 0.02941 0.09025 -0.12522 0.08700 157 2S -0.05066 0.12742 0.02148 -0.11086 0.10952 158 2PX -0.03463 0.00207 0.03243 0.03996 -0.03100 159 2PY 0.00059 0.00247 0.04556 -0.07630 0.04529 160 2PZ -0.02587 -0.00955 0.02179 0.01989 -0.01540 161 3S 0.25809 -0.59491 -1.08617 1.73289 -1.12574 162 3PX -0.03200 0.06179 0.08108 -0.11384 0.06458 163 3PY 0.09869 -0.21670 -0.04420 0.17582 -0.15038 164 3PZ -0.01197 0.02874 0.09744 0.00908 0.06052 165 4XX 0.00741 0.07640 0.25222 -0.48741 0.30046 166 4YY -0.05076 0.00194 0.47371 -0.47324 0.29116 167 4ZZ -0.01691 0.10174 0.25560 -0.46602 0.30839 168 4XY -0.05376 -0.02665 0.14967 -0.02438 -0.00878 169 4XZ 0.08101 -0.04975 -0.01338 -0.12181 0.01010 170 4YZ -0.03829 -0.03352 0.12872 -0.00694 -0.01210 171 21 C 1S 0.05876 0.12890 -0.37514 0.21326 -0.00071 172 2S -0.20934 -0.77518 2.06362 -1.32259 0.00448 173 2PX 0.00009 -0.04787 0.09137 -0.03573 0.00017 174 2PY 0.00271 0.00006 -0.00028 0.00011 -0.01330 175 2PZ 0.00057 -0.06312 0.07427 -0.01728 -0.00004 176 3S -0.53354 -0.26993 2.12090 -1.47777 0.00478 177 3PX 0.10337 -0.11513 -0.14684 0.07384 -0.00047 178 3PY 0.01066 -0.00009 0.00008 -0.00029 -0.16128 179 3PZ 0.07199 0.00272 -0.10984 -0.01801 0.00028 180 4XX 0.18382 0.50229 -1.41984 0.88559 -0.00307 181 4YY 0.19066 0.55714 -1.59569 0.95672 -0.00304 182 4ZZ 0.19508 0.52138 -1.43019 0.83486 -0.00282 183 4XY 0.00157 -0.00008 -0.00003 -0.00008 -0.00470 184 4XZ -0.03936 0.02729 -0.01473 0.06239 -0.00025 185 4YZ 0.00288 0.00000 -0.00032 0.00025 -0.01031 186 22 H 1S -0.00812 -0.06395 0.06687 -0.01003 -0.00002 187 2S 0.12210 0.05082 -0.41673 0.35692 -0.00149 188 23 H 1S -0.00031 -0.04373 0.06501 -0.02097 0.00017 189 2S 0.06434 0.15768 -0.41779 0.25076 -0.00066 186 187 188 189 V V V V Eigenvalues -- 4.46801 4.51208 4.67789 4.94103 1 1 C 1S 0.02569 0.24449 -0.02887 -0.09533 2 2S -0.11859 -1.14730 0.20910 0.22946 3 2PX 0.08929 0.09630 -0.01225 -0.03650 4 2PY -0.07210 0.10458 -0.01333 0.03259 5 2PZ 0.08047 0.07639 -0.01581 -0.05528 6 3S -0.55896 -2.57111 0.16212 4.59092 7 3PX -0.16763 -0.56714 -0.06767 1.58341 8 3PY 0.04164 -0.55493 -0.07349 0.90222 9 3PZ -0.13049 -0.46519 -0.05620 1.51619 10 4XX 0.15438 0.87940 -0.11598 -0.34163 11 4YY 0.12221 1.09616 -0.20792 -0.37281 12 4ZZ 0.15916 0.90529 -0.13289 -0.33353 13 4XY -0.10710 -0.05948 0.05263 0.11509 14 4XZ 0.07136 0.03439 -0.04281 -0.05790 15 4YZ -0.07992 -0.05889 -0.00145 0.10307 16 2 C 1S -0.31983 -0.04988 0.06383 0.42977 17 2S 1.65105 0.32389 -0.66810 -0.64618 18 2PX 0.00601 0.04612 0.01289 0.02070 19 2PY -0.10039 -0.06072 0.03623 0.25092 20 2PZ -0.00290 0.06011 -0.04336 0.01735 21 3S 2.26808 0.45716 -0.41123 -6.94793 22 3PX 0.17429 -0.29899 0.13942 -0.06263 23 3PY 0.25763 0.30749 -0.01675 -2.76240 24 3PZ 0.08765 -0.17105 -0.18108 -0.09914 25 4XX -1.21208 -0.32839 0.38937 1.22915 26 4YY -1.21210 -0.22237 0.31206 1.25525 27 4ZZ -1.31633 -0.15755 0.43856 1.29139 28 4XY 0.03882 0.05458 0.05223 -0.06125 29 4XZ -0.10925 -0.05097 0.01536 0.07625 30 4YZ -0.01835 0.09150 0.01062 0.00312 31 3 C 1S -0.32082 0.04979 -0.06457 -0.42957 32 2S 1.65432 -0.32331 0.67114 0.64341 33 2PX 0.00607 -0.04604 -0.01349 -0.01918 34 2PY 0.10048 -0.06053 0.03639 0.25060 35 2PZ -0.00261 -0.06018 0.04393 -0.01744 36 3S 2.27277 -0.45634 0.41495 6.94997 37 3PX 0.17467 0.29978 -0.14015 0.05890 38 3PY -0.25772 0.30676 -0.01647 -2.76109 39 3PZ 0.08621 0.17045 0.18036 0.09235 40 4XX -1.21545 0.32850 -0.39224 -1.22662 41 4YY -1.21528 0.22146 -0.31503 -1.25451 42 4ZZ -1.31897 0.15757 -0.44135 -1.28984 43 4XY -0.03867 0.05440 0.05213 -0.06088 44 4XZ -0.10903 0.05148 -0.01533 -0.07675 45 4YZ 0.01891 0.09159 0.01128 0.00327 46 4 C 1S 0.02492 -0.24485 0.02882 0.09508 47 2S -0.11553 1.14881 -0.20874 -0.22889 48 2PX 0.08936 -0.09624 0.01230 0.03638 49 2PY 0.07218 0.10502 -0.01324 0.03222 50 2PZ 0.08063 -0.07615 0.01600 0.05485 51 3S -0.55198 2.57186 -0.16379 -4.58709 52 3PX -0.16662 0.56638 0.06715 -1.58107 53 3PY -0.04349 -0.55802 -0.07447 0.91002 54 3PZ -0.12997 0.46397 0.05601 -1.51179 55 4XX 0.15263 -0.88087 0.11591 0.34122 56 4YY 0.11804 -1.09686 0.20758 0.37093 57 4ZZ 0.15687 -0.90678 0.13308 0.33320 58 4XY 0.10676 -0.05995 0.05299 0.11497 59 4XZ 0.07210 -0.03477 0.04320 0.05826 60 4YZ 0.07977 -0.05932 -0.00113 0.10291 61 5 H 1S 0.01681 -0.08143 0.00041 0.05167 62 2S -0.00521 0.01346 -0.09840 0.42019 63 6 H 1S 0.01703 0.08169 -0.00027 -0.05151 64 2S -0.00536 -0.01353 0.09865 -0.42011 65 7 C 1S 0.02406 -0.13480 0.30034 -0.22976 66 2S 0.11247 0.72339 -1.06896 -0.01900 67 2PX 0.01008 0.02446 -0.01703 0.06040 68 2PY 0.00797 -0.06346 0.11915 -0.03997 69 2PZ -0.01395 -0.00681 0.13885 -0.05135 70 3S -0.50551 0.95978 -4.07221 6.13745 71 3PX 0.07679 -0.32672 -0.34598 0.42301 72 3PY 0.12341 -0.03386 -1.29680 1.47903 73 3PZ -0.12448 -0.20512 -1.13623 2.20194 74 4XX -0.02175 -0.52248 1.03434 -0.46038 75 4YY 0.02563 -0.64120 1.20046 -0.65516 76 4ZZ 0.03500 -0.52671 1.02414 -0.54382 77 4XY -0.01807 0.01250 0.01100 0.00287 78 4XZ 0.01671 -0.03454 -0.00669 0.01281 79 4YZ 0.01216 0.03531 -0.04717 0.02861 80 8 H 1S 0.02243 -0.04892 -0.09299 -0.01011 81 2S 0.07294 -0.26665 -0.15911 0.33356 82 9 C 1S 0.02458 0.13520 -0.30063 0.23067 83 2S 0.10915 -0.72425 1.06935 0.01786 84 2PX 0.01110 -0.02459 0.01740 -0.05986 85 2PY -0.00819 -0.06332 0.11945 -0.04102 86 2PZ -0.01388 0.00647 -0.13847 0.05136 87 3S -0.50330 -0.96318 4.07633 -6.14717 88 3PX 0.08156 0.32735 0.34511 -0.42159 89 3PY -0.12366 -0.03571 -1.29950 1.48928 90 3PZ -0.12148 0.20559 1.13163 -2.20063 91 4XX -0.01954 0.52354 -1.03504 0.46212 92 4YY 0.02794 0.64212 -1.20100 0.65715 93 4ZZ 0.03694 0.52822 -1.02535 0.54697 94 4XY 0.01800 0.01243 0.01061 0.00300 95 4XZ 0.01714 0.03474 0.00663 -0.01256 96 4YZ -0.01205 0.03581 -0.04784 0.02888 97 10 H 1S 0.02244 0.04911 0.09270 0.00917 98 2S 0.07416 0.26775 0.15776 -0.33358 99 11 H 1S 0.04906 -0.05155 0.02062 0.06445 100 2S -0.30623 -0.06237 -0.05123 0.23347 101 12 H 1S 0.04910 0.05143 -0.02057 -0.06458 102 2S -0.30517 0.06230 0.04998 -0.23443 103 13 C 1S 0.16028 0.24114 0.25663 0.06450 104 2S -0.80202 -1.12357 -0.98496 -0.15922 105 2PX -0.01011 -0.01305 0.01947 -0.01591 106 2PY 0.02168 -0.04640 -0.02764 0.01028 107 2PZ -0.07574 -0.05336 -0.09875 0.09923 108 3S -1.30919 -1.89725 -2.71137 -3.22192 109 3PX 0.00719 0.02425 -0.27582 0.69957 110 3PY -0.12381 0.22182 0.49142 0.33507 111 3PZ 0.26664 0.14171 0.39165 0.93835 112 4XX 0.60959 0.86241 0.84046 0.17398 113 4YY 0.54458 0.98904 1.01497 0.22240 114 4ZZ 0.71540 0.84203 0.90477 0.23608 115 4XY -0.03321 -0.02998 0.00568 -0.04156 116 4XZ 0.04888 -0.01681 0.02522 0.02890 117 4YZ -0.10257 -0.00729 -0.07891 -0.10394 118 14 H 1S -0.00849 0.01945 0.06994 0.09344 119 2S 0.20125 0.19408 0.38237 -0.16312 120 15 H 1S -0.00942 -0.01353 0.01054 0.15030 121 2S 0.13060 0.26377 0.08068 0.18190 122 16 C 1S 0.16122 -0.24105 -0.25641 -0.06472 123 2S -0.80688 1.12307 0.98410 0.15964 124 2PX -0.01009 0.01296 -0.01943 0.01611 125 2PY -0.02115 -0.04656 -0.02786 0.01038 126 2PZ -0.07607 0.05303 0.09852 -0.09889 127 3S -1.31520 1.89789 2.70973 3.22313 128 3PX 0.00725 -0.02368 0.27609 -0.70111 129 3PY 0.12154 0.22182 0.49208 0.33958 130 3PZ 0.26748 -0.14108 -0.39012 -0.93766 131 4XX 0.61339 -0.86218 -0.83965 -0.17466 132 4YY 0.54809 -0.98855 -1.01390 -0.22264 133 4ZZ 0.71897 -0.84163 -0.90418 -0.23732 134 4XY 0.03302 -0.03023 0.00548 -0.04185 135 4XZ 0.04919 0.01668 -0.02513 -0.02922 136 4YZ 0.10196 -0.00774 -0.07896 -0.10398 137 17 H 1S -0.00845 -0.01952 -0.06997 -0.09354 138 2S 0.20193 -0.19446 -0.38206 0.16396 139 18 H 1S -0.00963 0.01353 -0.01049 -0.15024 140 2S 0.13091 -0.26373 -0.08065 -0.18200 141 19 O 1S 0.01876 -0.05496 0.07029 -0.16304 142 2S -0.00006 -0.03879 0.12709 -0.45050 143 2PX 0.00473 0.04057 -0.02189 0.05020 144 2PY -0.01026 0.04060 -0.02919 0.06798 145 2PZ 0.02032 0.00169 -0.02053 0.01062 146 3S -0.22117 0.55742 -1.51069 3.31454 147 3PX -0.05777 0.01192 0.23756 -0.78398 148 3PY 0.04408 -0.07830 0.20282 -0.52499 149 3PZ -0.10798 0.08182 0.06646 -0.27193 150 4XX 0.07345 -0.22362 0.24346 -0.43841 151 4YY 0.10424 -0.18650 0.24419 -0.51747 152 4ZZ 0.05015 -0.21468 0.26403 -0.56279 153 4XY -0.02760 -0.03458 0.03782 0.04448 154 4XZ 0.02554 -0.04688 0.10485 0.01301 155 4YZ -0.02412 -0.04310 0.02543 -0.00467 156 20 O 1S 0.01766 0.05505 -0.06994 0.16273 157 2S -0.00236 0.03892 -0.12652 0.44966 158 2PX 0.00517 -0.04054 0.02182 -0.05011 159 2PY 0.00967 0.04069 -0.02923 0.06776 160 2PZ 0.02039 -0.00152 0.02041 -0.01040 161 3S -0.20571 -0.55874 1.50518 -3.30901 162 3PX -0.06092 -0.01196 -0.23675 0.78277 163 3PY -0.04118 -0.07841 0.20275 -0.52463 164 3PZ -0.10959 -0.08236 -0.06553 0.27006 165 4XX 0.07057 0.22378 -0.24233 0.43735 166 4YY 0.10043 0.18721 -0.24311 0.51701 167 4ZZ 0.04647 0.21475 -0.26269 0.56141 168 4XY 0.02704 -0.03452 0.03824 0.04442 169 4XZ 0.02637 0.04670 -0.10474 -0.01276 170 4YZ 0.02401 -0.04311 0.02549 -0.00459 171 21 C 1S -0.11576 -0.00020 -0.00024 -0.00011 172 2S 0.50910 0.00080 0.00081 0.00006 173 2PX 0.05966 0.00010 0.00007 0.00023 174 2PY 0.00009 -0.02107 0.03222 -0.09738 175 2PZ -0.00510 -0.00004 0.00009 -0.00013 176 3S 0.91213 0.00156 0.00272 -0.00032 177 3PX -0.26979 -0.00060 -0.00066 -0.00052 178 3PY 0.00035 -0.15344 0.06086 -0.06348 179 3PZ 0.11891 -0.00020 -0.00048 0.00078 180 4XX -0.42932 -0.00069 -0.00080 -0.00022 181 4YY -0.43504 -0.00072 -0.00096 -0.00028 182 4ZZ -0.41259 -0.00072 -0.00071 -0.00048 183 4XY 0.00002 0.01752 0.01880 0.01153 184 4XZ 0.00656 0.00006 0.00011 0.00002 185 4YZ 0.00007 -0.01209 0.01000 -0.02648 186 22 H 1S -0.02999 -0.00007 -0.00010 0.00002 187 2S -0.28803 -0.00032 -0.00016 -0.00061 188 23 H 1S 0.03900 0.00007 -0.00004 0.00016 189 2S -0.02741 -0.00006 -0.00024 0.00039 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.06116 0.32268 3 2PX 0.00066 0.00485 0.37614 4 2PY 0.00016 0.00178 0.00118 0.41173 5 2PZ 0.00043 0.00531 0.03004 -0.00111 0.38732 6 3S -0.16359 0.24862 -0.02219 0.00975 -0.03208 7 3PX 0.00328 -0.01743 0.17596 0.00823 -0.07809 8 3PY 0.00301 -0.01627 0.00850 0.13862 -0.02019 9 3PZ 0.00461 -0.01544 -0.06995 -0.00477 0.17777 10 4XX -0.01469 -0.00848 0.00594 -0.00663 -0.00363 11 4YY -0.01701 -0.00297 -0.00390 0.01231 -0.00056 12 4ZZ -0.01551 -0.00631 -0.00565 -0.00920 -0.00131 13 4XY -0.00121 0.00185 -0.00523 0.00018 -0.01185 14 4XZ -0.00467 0.00969 -0.00108 -0.00950 -0.00191 15 4YZ -0.00186 0.00314 -0.01100 -0.00148 -0.00882 16 2 C 1S 0.01790 -0.03602 -0.05876 0.03626 -0.04279 17 2S -0.03361 0.06182 0.11725 -0.07650 0.08490 18 2PX 0.05538 -0.11779 -0.02418 0.13342 -0.23234 19 2PY -0.03753 0.07162 0.13007 -0.04817 0.06116 20 2PZ 0.04322 -0.08943 -0.19759 0.08095 -0.01785 21 3S -0.00872 0.03310 0.13936 -0.04873 0.08666 22 3PX 0.01079 -0.03267 0.02704 0.05921 -0.12128 23 3PY -0.00886 0.02411 0.05571 -0.00120 0.01980 24 3PZ 0.00481 -0.01274 -0.08426 0.03406 0.02285 25 4XX -0.00184 0.00292 -0.01067 -0.00490 0.00684 26 4YY 0.00155 -0.00329 -0.00167 0.01212 -0.00127 27 4ZZ 0.00016 -0.00113 0.00201 -0.00118 -0.01315 28 4XY 0.00329 -0.00657 -0.00341 -0.00303 -0.00814 29 4XZ -0.00425 0.00791 0.00371 -0.00652 0.00038 30 4YZ 0.00305 -0.00600 -0.00840 -0.00164 -0.00158 31 3 C 1S -0.00332 0.00830 0.00086 0.01242 0.00570 32 2S 0.00838 -0.01907 -0.00087 -0.03364 -0.01607 33 2PX -0.00764 0.02490 -0.00930 0.03069 0.03080 34 2PY -0.01157 0.02625 0.00392 0.03307 0.00548 35 2PZ -0.00499 0.01553 0.02240 0.01621 -0.00814 36 3S 0.00441 -0.01916 -0.04500 -0.02577 -0.03711 37 3PX -0.00374 0.01260 -0.00124 0.01774 0.03534 38 3PY -0.00191 0.00995 0.00940 -0.00702 0.00498 39 3PZ -0.00474 0.01010 0.04066 0.02566 -0.01548 40 4XX 0.00063 -0.00135 -0.00750 -0.00231 0.00590 41 4YY -0.00180 0.00429 0.00159 0.00954 0.00050 42 4ZZ 0.00070 -0.00115 0.00443 -0.00252 -0.00436 43 4XY -0.00113 0.00213 -0.00067 0.00621 0.00134 44 4XZ 0.00051 -0.00100 0.00348 -0.00103 -0.00277 45 4YZ -0.00077 0.00145 0.00200 0.00444 -0.00099 46 4 C 1S 0.01692 -0.03305 0.00287 -0.07818 -0.00252 47 2S -0.03304 0.05634 -0.00713 0.16030 -0.00109 48 2PX 0.00305 -0.00747 0.12927 -0.00874 -0.10471 49 2PY 0.07817 -0.16028 0.00793 -0.31016 -0.00129 50 2PZ -0.00232 -0.00153 -0.10477 0.00053 0.10598 51 3S -0.00350 0.03564 0.00971 0.12786 0.04470 52 3PX 0.00088 0.00638 0.10575 -0.01590 -0.05384 53 3PY 0.01366 -0.04395 0.01350 -0.09139 -0.01182 54 3PZ -0.00182 0.00676 -0.05996 -0.01626 0.08684 55 4XX 0.00255 -0.00569 -0.00051 -0.00877 0.00022 56 4YY -0.00670 0.01176 0.00134 0.00532 0.00029 57 4ZZ 0.00259 -0.00585 0.00085 -0.00890 -0.00167 58 4XY -0.00011 -0.00038 -0.01287 -0.00166 0.00012 59 4XZ 0.00063 -0.00155 0.00072 -0.00314 0.00039 60 4YZ -0.00020 -0.00005 0.00022 -0.00012 -0.01358 61 5 H 1S -0.06070 0.11255 -0.14374 -0.13170 -0.17776 62 2S -0.01401 0.02574 -0.13452 -0.11868 -0.16956 63 6 H 1S 0.01233 -0.02542 0.01701 -0.04225 0.01376 64 2S 0.01532 -0.02618 0.03425 -0.08487 0.03881 65 7 C 1S -0.00246 0.00389 0.01074 -0.00027 -0.00436 66 2S 0.00404 -0.00796 -0.02538 0.00107 0.01095 67 2PX -0.00642 0.02261 0.02886 0.00088 -0.00098 68 2PY -0.00208 0.00526 0.01533 -0.00123 -0.00986 69 2PZ 0.00275 -0.00598 -0.00680 -0.00233 -0.01187 70 3S 0.00561 -0.01484 -0.06281 0.00068 0.03604 71 3PX -0.00795 0.01053 0.00780 0.00183 0.00070 72 3PY -0.00433 0.00911 0.02295 -0.00267 -0.01588 73 3PZ 0.00217 -0.01290 -0.03167 -0.00389 -0.00716 74 4XX -0.00108 0.00172 0.00803 -0.00030 -0.00437 75 4YY 0.00004 -0.00074 -0.00337 0.00025 0.00151 76 4ZZ -0.00020 -0.00025 -0.00148 0.00029 0.00028 77 4XY 0.00014 -0.00029 0.00408 0.00084 -0.00400 78 4XZ -0.00050 0.00109 -0.00235 -0.00043 0.00206 79 4YZ 0.00042 -0.00067 -0.00564 -0.00083 0.00500 80 8 H 1S 0.00195 -0.00599 -0.03028 -0.00075 0.02244 81 2S 0.00054 -0.00297 -0.02543 -0.00549 0.00790 82 9 C 1S -0.00121 0.00225 0.01346 0.00314 -0.00938 83 2S 0.00129 -0.00316 -0.02802 -0.00530 0.02130 84 2PX -0.00528 0.01226 0.08180 0.01659 -0.06092 85 2PY -0.00060 0.00090 -0.00688 -0.00304 0.01106 86 2PZ 0.00284 -0.00691 -0.06436 -0.01087 0.04849 87 3S 0.00734 -0.01230 -0.06733 -0.01413 0.04976 88 3PX -0.00222 0.00903 0.06075 0.01036 -0.04026 89 3PY -0.00213 0.00249 -0.03092 -0.00131 0.02702 90 3PZ 0.00396 -0.00409 -0.05267 -0.01628 0.05168 91 4XX -0.00019 0.00017 0.00161 -0.00005 -0.00080 92 4YY -0.00003 0.00017 -0.00101 0.00026 0.00091 93 4ZZ -0.00034 0.00051 0.00149 -0.00004 -0.00061 94 4XY 0.00008 -0.00078 -0.00070 0.00029 -0.00060 95 4XZ -0.00023 0.00033 0.00178 0.00061 -0.00130 96 4YZ -0.00024 0.00067 0.00185 0.00041 -0.00058 97 10 H 1S 0.00030 -0.00026 0.00342 -0.00131 -0.00181 98 2S 0.00057 0.00035 0.02839 -0.00222 -0.01950 99 11 H 1S -0.00869 0.01886 0.00152 0.03545 0.00188 100 2S -0.01238 0.02561 0.00881 0.06999 0.00352 101 12 H 1S 0.01191 -0.02364 -0.02302 0.03650 -0.01347 102 2S 0.01300 -0.02259 -0.04371 0.07234 -0.00910 103 13 C 1S -0.00257 0.00476 -0.00006 0.00366 0.00692 104 2S 0.00458 -0.00828 0.00432 -0.00673 -0.01715 105 2PX -0.00190 0.00429 -0.00983 0.00738 0.01202 106 2PY -0.00371 0.00821 0.02706 -0.01156 0.00317 107 2PZ -0.00740 0.01107 -0.01626 0.02283 0.02534 108 3S 0.01322 -0.02236 -0.01060 -0.02924 -0.01868 109 3PX -0.00114 0.00177 -0.00275 0.00150 0.00385 110 3PY -0.00336 0.00705 0.02433 -0.00844 -0.00273 111 3PZ -0.00484 0.00680 -0.01208 0.02354 0.01106 112 4XX -0.00032 0.00038 -0.00046 -0.00009 0.00094 113 4YY -0.00014 0.00032 0.00079 0.00193 -0.00189 114 4ZZ 0.00031 -0.00054 -0.00010 -0.00206 0.00071 115 4XY 0.00008 -0.00038 -0.00044 0.00106 -0.00046 116 4XZ 0.00016 -0.00034 0.00091 -0.00084 -0.00058 117 4YZ 0.00023 -0.00092 -0.00142 0.00009 0.00000 118 14 H 1S -0.00055 0.00017 -0.00018 0.00253 0.00083 119 2S -0.00082 -0.00032 0.00240 0.00693 -0.00604 120 15 H 1S -0.00115 0.00107 -0.00299 -0.00058 0.00690 121 2S -0.00181 0.00204 -0.01669 -0.00441 0.02167 122 16 C 1S -0.00300 0.00560 0.00464 -0.00165 0.01210 123 2S 0.00631 -0.01496 -0.01226 0.00618 -0.03003 124 2PX -0.00822 0.02140 0.00170 -0.01055 0.03105 125 2PY -0.00153 0.00380 0.00257 0.00398 0.00714 126 2PZ -0.01170 0.03074 0.04496 -0.00711 0.02369 127 3S 0.00720 -0.01555 -0.00304 -0.01217 -0.07676 128 3PX -0.00449 0.00889 0.00097 -0.00720 0.01257 129 3PY -0.00382 0.00831 0.00360 0.00406 0.02183 130 3PZ -0.00787 0.01812 0.04040 0.00934 0.01995 131 4XX -0.00121 0.00245 -0.00007 -0.00209 0.00511 132 4YY 0.00061 -0.00140 -0.00258 0.00167 -0.00211 133 4ZZ -0.00030 0.00013 0.00511 -0.00111 -0.00088 134 4XY 0.00020 -0.00066 -0.00120 -0.00021 0.00020 135 4XZ -0.00130 0.00288 -0.00045 -0.00296 0.00895 136 4YZ 0.00048 -0.00130 -0.00369 0.00171 -0.00028 137 17 H 1S -0.00763 0.01921 0.00651 -0.01494 0.03093 138 2S -0.01106 0.02878 0.00414 -0.02122 0.07114 139 18 H 1S 0.00168 -0.00352 0.02403 0.00267 -0.02741 140 2S 0.00162 -0.00423 0.01995 -0.00096 -0.02215 141 19 O 1S 0.00007 0.00040 -0.00321 -0.00043 0.00289 142 2S 0.00022 -0.00139 0.00582 0.00007 -0.00442 143 2PX 0.00256 -0.00624 -0.04646 -0.00747 0.03384 144 2PY 0.00134 0.00018 -0.00324 -0.00220 0.00074 145 2PZ -0.00129 0.00361 0.03060 0.00287 -0.02121 146 3S -0.00154 -0.00181 0.02328 0.00513 -0.02647 147 3PX 0.00266 -0.00524 -0.04317 -0.00917 0.03495 148 3PY 0.00133 -0.00033 -0.00298 -0.00127 0.00081 149 3PZ -0.00124 0.00379 0.02738 0.00257 -0.01855 150 4XX 0.00020 -0.00021 -0.00301 -0.00080 0.00284 151 4YY 0.00010 -0.00004 -0.00051 -0.00014 0.00092 152 4ZZ 0.00020 -0.00016 0.00120 -0.00023 -0.00082 153 4XY -0.00008 0.00015 0.00130 0.00021 -0.00124 154 4XZ 0.00000 0.00000 0.00049 0.00007 -0.00042 155 4YZ -0.00005 0.00012 0.00006 0.00018 -0.00001 156 20 O 1S 0.00051 -0.00201 -0.00347 0.00093 0.00061 157 2S -0.00188 0.00461 0.00388 -0.00299 0.00147 158 2PX 0.00393 -0.01581 -0.00878 0.00280 -0.00935 159 2PY 0.00091 0.00375 0.00009 0.00133 -0.00070 160 2PZ -0.00008 0.00015 -0.00218 0.00147 0.00863 161 3S -0.00038 0.01148 0.03946 -0.00331 -0.01480 162 3PX 0.00273 -0.01326 -0.01511 -0.00004 -0.00299 163 3PY 0.00105 0.00294 0.00386 0.00039 -0.00129 164 3PZ -0.00114 0.00087 -0.00654 0.00072 0.00988 165 4XX 0.00002 -0.00078 -0.00221 -0.00013 0.00087 166 4YY -0.00031 0.00001 -0.00127 -0.00017 0.00114 167 4ZZ -0.00038 0.00005 -0.00087 -0.00064 0.00156 168 4XY 0.00007 -0.00077 -0.00047 0.00026 -0.00047 169 4XZ 0.00014 0.00012 0.00004 0.00000 0.00024 170 4YZ -0.00002 -0.00031 -0.00143 -0.00017 0.00102 171 21 C 1S -0.00041 0.00056 0.00204 -0.00099 -0.00039 172 2S 0.00095 -0.00225 -0.00627 0.00078 0.00209 173 2PX -0.00106 0.00265 0.00580 -0.00134 -0.00229 174 2PY -0.00163 0.00251 -0.00008 -0.00251 0.00482 175 2PZ 0.00023 0.00003 0.00657 0.00066 -0.00835 176 3S 0.00169 -0.00309 -0.01018 0.00743 0.00089 177 3PX 0.00050 -0.00093 0.00027 -0.00261 -0.00255 178 3PY -0.00065 0.00161 -0.00016 -0.00124 0.00160 179 3PZ -0.00063 0.00159 0.00951 0.00083 -0.00780 180 4XX -0.00026 0.00080 0.00169 -0.00020 -0.00046 181 4YY 0.00015 -0.00053 -0.00084 -0.00008 0.00036 182 4ZZ 0.00006 -0.00027 -0.00087 -0.00009 0.00004 183 4XY 0.00001 0.00032 -0.00117 -0.00028 0.00140 184 4XZ -0.00001 0.00008 0.00033 0.00027 -0.00043 185 4YZ 0.00009 -0.00010 0.00136 0.00032 -0.00175 186 22 H 1S 0.00060 -0.00123 -0.00327 0.00015 -0.00038 187 2S 0.00073 -0.00223 -0.00883 -0.00377 0.00542 188 23 H 1S -0.00113 0.00322 0.00732 -0.00014 -0.00202 189 2S -0.00251 0.00656 0.01853 0.00027 -0.00615 6 7 8 9 10 6 3S 0.25641 7 3PX -0.00084 0.11414 8 3PY 0.00375 0.01400 0.06129 9 3PZ -0.01301 -0.07206 -0.01158 0.10678 10 4XX -0.00533 0.00361 -0.00029 -0.00246 0.00089 11 4YY -0.00287 -0.00131 0.00282 0.00072 -0.00026 12 4ZZ -0.00291 -0.00169 -0.00273 0.00090 0.00023 13 4XY 0.00409 0.00104 -0.00034 -0.00383 -0.00017 14 4XZ 0.00851 -0.00040 -0.00284 -0.00097 -0.00003 15 4YZ 0.00629 -0.00273 0.00070 -0.00135 0.00009 16 2 C 1S 0.01596 -0.00362 0.00584 0.00600 -0.00146 17 2S 0.01395 0.02776 -0.00948 0.00701 0.00239 18 2PX -0.05856 0.04719 0.08924 -0.09699 0.00838 19 2PY 0.10058 0.05580 0.00776 0.00448 0.00444 20 2PZ -0.03806 -0.06958 0.03354 0.03901 -0.00518 21 3S -0.03613 0.02660 0.00311 -0.00395 0.00428 22 3PX 0.00302 0.04592 0.04759 -0.05829 0.00531 23 3PY 0.01584 0.01754 0.00515 -0.00579 0.00215 24 3PZ 0.00459 -0.03444 0.00166 0.03249 -0.00485 25 4XX 0.00412 -0.00713 -0.00295 0.00629 -0.00012 26 4YY -0.00594 -0.00100 0.00322 -0.00069 -0.00029 27 4ZZ 0.00236 0.00479 0.00096 -0.00673 0.00026 28 4XY -0.00375 0.00050 0.00003 -0.00250 0.00035 29 4XZ 0.00646 0.00181 -0.00309 -0.00093 -0.00016 30 4YZ -0.00423 -0.00312 0.00027 0.00118 -0.00002 31 3 C 1S -0.00554 -0.00904 0.00499 -0.00598 0.00019 32 2S -0.01879 0.00951 -0.01901 -0.00239 -0.00032 33 2PX -0.04519 -0.04813 -0.01764 -0.00093 -0.00279 34 2PY 0.09056 0.00135 0.04908 -0.00076 0.00092 35 2PZ -0.01680 0.00244 0.00514 -0.03634 0.00157 36 3S -0.00757 -0.00832 -0.01414 0.00345 -0.00020 37 3PX -0.03253 -0.02675 -0.01655 0.00972 -0.00286 38 3PY 0.02593 0.00425 0.00654 -0.00397 -0.00013 39 3PZ 0.00830 0.02523 0.01535 -0.02802 0.00127 40 4XX -0.00121 -0.00517 -0.00040 0.00468 0.00010 41 4YY 0.00658 0.00047 0.00485 -0.00048 -0.00016 42 4ZZ -0.00367 0.00272 -0.00244 -0.00324 0.00000 43 4XY 0.00410 0.00059 0.00242 0.00134 -0.00022 44 4XZ -0.00095 0.00323 -0.00017 -0.00196 -0.00001 45 4YZ 0.00244 0.00178 0.00132 -0.00002 -0.00009 46 4 C 1S -0.00347 0.00088 -0.01364 -0.00185 0.00255 47 2S 0.03556 0.00640 0.04387 0.00688 -0.00569 48 2PX 0.00946 0.10572 -0.01386 -0.05987 -0.00045 49 2PY -0.12796 0.01554 -0.09142 0.01597 0.00877 50 2PZ 0.04435 -0.05383 0.01149 0.08692 0.00025 51 3S -0.01466 -0.00470 0.01702 0.01536 -0.00644 52 3PX -0.00470 0.06748 -0.01786 -0.04686 -0.00101 53 3PY -0.01712 0.01773 -0.01565 -0.00093 0.00377 54 3PZ 0.01535 -0.04682 0.00087 0.05418 0.00068 55 4XX -0.00641 -0.00102 -0.00376 0.00069 0.00024 56 4YY 0.01169 0.00010 0.00248 -0.00101 -0.00025 57 4ZZ -0.00535 0.00102 -0.00256 -0.00134 0.00033 58 4XY 0.00263 -0.00550 -0.00061 0.00377 -0.00022 59 4XZ -0.00361 0.00034 -0.00183 0.00008 0.00000 60 4YZ 0.00414 0.00452 0.00152 -0.00597 0.00020 61 5 H 1S 0.11843 -0.03336 -0.04130 -0.05516 -0.00079 62 2S 0.05628 -0.02191 -0.02818 -0.04608 0.00148 63 6 H 1S -0.06009 -0.00553 -0.01935 -0.00278 0.00074 64 2S -0.06799 -0.00750 -0.03685 0.00201 0.00169 65 7 C 1S 0.01003 0.01200 -0.00301 -0.00439 -0.00075 66 2S -0.02297 -0.02802 0.00307 0.00771 0.00110 67 2PX -0.00217 0.02406 -0.01872 -0.02041 -0.00707 68 2PY 0.01393 0.01784 -0.00542 -0.01504 -0.00107 69 2PZ -0.01905 -0.01809 0.00941 -0.00311 0.00564 70 3S -0.00884 -0.05190 0.01654 0.03282 0.00254 71 3PX 0.00663 0.01407 -0.01023 -0.00570 -0.00454 72 3PY 0.01453 0.01939 -0.00091 -0.01523 -0.00097 73 3PZ -0.00443 -0.02096 0.01180 0.00884 0.00405 74 4XX -0.00151 0.00381 0.00110 -0.00486 0.00029 75 4YY 0.00116 -0.00121 -0.00033 0.00193 -0.00010 76 4ZZ 0.00140 0.00003 -0.00047 0.00117 -0.00015 77 4XY 0.00160 0.00390 0.00158 -0.00267 0.00006 78 4XZ -0.00122 -0.00223 -0.00156 0.00113 -0.00029 79 4YZ -0.00209 -0.00507 -0.00029 0.00389 0.00000 80 8 H 1S -0.00679 -0.02240 -0.00119 0.02141 -0.00106 81 2S 0.00136 -0.01158 -0.00588 0.01444 -0.00189 82 9 C 1S 0.00419 0.01005 0.00360 -0.00706 -0.00026 83 2S 0.00150 -0.01760 -0.00502 0.01763 0.00026 84 2PX 0.04800 0.08031 0.02176 -0.04676 -0.00164 85 2PY -0.00391 -0.00931 0.00209 0.01196 0.00116 86 2PZ -0.02700 -0.05932 -0.00919 0.04302 0.00052 87 3S -0.02765 -0.05186 -0.01986 0.03797 0.00050 88 3PX 0.02063 0.05016 0.01277 -0.03643 -0.00035 89 3PY 0.00003 -0.02707 0.00286 0.02146 0.00048 90 3PZ -0.03105 -0.05457 -0.01443 0.03650 0.00039 91 4XX -0.00085 0.00077 -0.00037 0.00028 -0.00007 92 4YY -0.00060 -0.00139 0.00021 -0.00004 0.00004 93 4ZZ 0.00139 0.00155 0.00021 -0.00090 -0.00004 94 4XY 0.00014 -0.00057 0.00129 0.00035 0.00032 95 4XZ 0.00303 0.00236 0.00151 -0.00052 0.00006 96 4YZ 0.00104 0.00172 -0.00034 -0.00089 -0.00033 97 10 H 1S 0.00434 0.00435 0.00205 -0.00221 0.00109 98 2S 0.00362 0.02069 0.00445 -0.01783 0.00137 99 11 H 1S 0.05550 0.00109 0.03133 0.00054 -0.00040 100 2S 0.06321 0.00489 0.04720 -0.00118 -0.00029 101 12 H 1S -0.06220 -0.01725 0.00545 -0.00749 -0.00163 102 2S -0.05661 -0.02676 0.00849 -0.00035 -0.00336 103 13 C 1S 0.01064 -0.00079 0.00347 0.00462 0.00005 104 2S -0.02112 0.00311 -0.00634 -0.01236 -0.00012 105 2PX 0.01024 -0.00920 0.01589 0.00412 0.00037 106 2PY 0.01826 0.01842 -0.00777 -0.00362 0.00090 107 2PZ 0.07930 0.00130 0.02528 0.04079 -0.00046 108 3S -0.05516 -0.00754 -0.02592 -0.01096 -0.00132 109 3PX 0.00624 -0.00302 0.00814 0.00184 0.00050 110 3PY 0.01611 0.01530 -0.00143 -0.00535 0.00099 111 3PZ 0.03893 -0.00156 0.01601 0.02187 -0.00036 112 4XX 0.00339 0.00054 0.00107 0.00127 0.00006 113 4YY 0.00114 0.00066 0.00176 -0.00157 0.00003 114 4ZZ -0.00280 -0.00069 -0.00239 0.00055 -0.00003 115 4XY -0.00081 -0.00028 0.00118 -0.00067 -0.00002 116 4XZ -0.00035 0.00121 0.00038 -0.00105 0.00008 117 4YZ 0.00126 0.00014 0.00088 0.00143 0.00004 118 14 H 1S 0.01823 0.00490 0.01322 0.00159 0.00054 119 2S 0.02663 0.01254 0.02028 -0.00387 0.00084 120 15 H 1S 0.02286 0.00292 -0.00356 0.01713 -0.00044 121 2S 0.02065 -0.00983 -0.00586 0.02717 -0.00034 122 16 C 1S 0.00529 0.00017 -0.00384 0.00915 -0.00044 123 2S -0.00812 0.00286 0.00838 -0.01793 0.00034 124 2PX 0.02613 -0.00640 -0.02660 0.02726 -0.00014 125 2PY -0.00992 -0.00896 0.00616 0.00245 -0.00024 126 2PZ -0.00233 0.00250 -0.03110 -0.00550 -0.00107 127 3S 0.01481 0.02176 0.01663 -0.04063 0.00232 128 3PX 0.00590 -0.00426 -0.01381 0.01033 0.00008 129 3PY 0.01040 -0.00545 0.00613 0.01120 -0.00016 130 3PZ -0.00911 0.00447 -0.00844 -0.00607 -0.00004 131 4XX 0.00178 -0.00130 -0.00286 0.00258 -0.00017 132 4YY -0.00262 -0.00108 0.00003 -0.00048 -0.00016 133 4ZZ 0.00044 0.00258 0.00171 -0.00163 0.00036 134 4XY -0.00114 -0.00076 0.00092 -0.00028 -0.00003 135 4XZ 0.00249 -0.00173 -0.00211 0.00481 -0.00028 136 4YZ 0.00105 -0.00098 0.00183 0.00150 -0.00006 137 17 H 1S 0.01803 -0.00343 -0.02726 0.01759 -0.00084 138 2S 0.02599 -0.01124 -0.03703 0.04014 -0.00259 139 18 H 1S -0.01507 0.01278 0.00281 -0.02965 0.00091 140 2S -0.01583 0.00788 0.00273 -0.02336 0.00176 141 19 O 1S -0.00680 -0.00439 -0.00253 0.00088 -0.00001 142 2S 0.01605 0.00923 0.00650 0.00041 0.00014 143 2PX -0.03346 -0.04746 -0.01529 0.02837 0.00055 144 2PY -0.02510 -0.01530 -0.00641 -0.01233 -0.00005 145 2PZ 0.01753 0.02858 0.00144 -0.02854 -0.00080 146 3S 0.02759 0.02817 0.00829 -0.01346 -0.00043 147 3PX -0.02813 -0.04349 -0.01305 0.02802 0.00051 148 3PY -0.02022 -0.01186 -0.00426 -0.00863 0.00006 149 3PZ 0.01681 0.02593 0.00299 -0.02358 -0.00058 150 4XX -0.00091 -0.00275 -0.00078 0.00207 0.00003 151 4YY 0.00042 -0.00014 0.00029 0.00112 0.00003 152 4ZZ -0.00047 0.00077 0.00022 -0.00083 0.00007 153 4XY 0.00142 0.00173 0.00056 -0.00089 -0.00004 154 4XZ 0.00074 0.00072 0.00021 -0.00009 0.00001 155 4YZ 0.00016 0.00017 0.00000 0.00039 -0.00004 156 20 O 1S 0.00049 -0.00120 0.00509 0.00200 0.00022 157 2S -0.00841 -0.00289 -0.01129 -0.00356 -0.00047 158 2PX -0.01473 -0.00643 0.02174 -0.00854 0.00330 159 2PY -0.05047 -0.02110 0.00457 -0.01449 0.00011 160 2PZ 0.05285 0.01850 -0.01425 0.02388 -0.00194 161 3S 0.00564 0.02414 -0.01789 -0.02015 -0.00092 162 3PX -0.01409 -0.01199 0.01657 -0.00230 0.00284 163 3PY -0.03378 -0.01199 0.00200 -0.01125 0.00006 164 3PZ 0.03685 0.01059 -0.01252 0.01914 -0.00217 165 4XX 0.00005 -0.00166 0.00038 0.00148 0.00019 166 4YY -0.00286 -0.00201 0.00047 0.00018 0.00001 167 4ZZ -0.00033 -0.00071 -0.00027 0.00089 -0.00011 168 4XY 0.00001 0.00001 0.00088 -0.00004 0.00012 169 4XZ -0.00114 -0.00050 -0.00014 -0.00025 -0.00005 170 4YZ 0.00177 -0.00034 -0.00047 0.00177 0.00000 171 21 C 1S 0.00369 0.00284 -0.00063 -0.00010 -0.00015 172 2S -0.00761 -0.00625 0.00236 0.00234 0.00038 173 2PX 0.01485 0.00767 -0.00546 -0.00130 -0.00047 174 2PY 0.01443 0.00474 -0.00390 0.00648 -0.00041 175 2PZ -0.00491 0.00518 0.00100 -0.00881 -0.00022 176 3S -0.00881 -0.00881 0.00509 0.00282 0.00050 177 3PX 0.00100 0.00089 -0.00207 -0.00158 0.00004 178 3PY -0.00171 -0.00124 -0.00241 -0.00049 -0.00017 179 3PZ 0.00597 0.01058 -0.00095 -0.00698 -0.00069 180 4XX 0.00252 0.00192 -0.00059 -0.00029 -0.00015 181 4YY 0.00039 -0.00040 -0.00019 0.00049 0.00005 182 4ZZ -0.00297 -0.00151 0.00061 -0.00027 0.00009 183 4XY -0.00191 -0.00185 -0.00113 0.00074 -0.00007 184 4XZ -0.00113 -0.00010 0.00044 -0.00044 0.00001 185 4YZ -0.00210 0.00027 0.00093 -0.00246 0.00010 186 22 H 1S -0.01298 -0.00588 0.00282 -0.00208 0.00037 187 2S -0.02024 -0.01424 0.00254 0.00192 0.00102 188 23 H 1S 0.01384 0.00884 -0.00353 -0.00091 -0.00060 189 2S 0.02338 0.01984 -0.00506 -0.00510 -0.00128 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00013 0.00083 13 4XY 0.00001 0.00026 0.00099 14 4XZ -0.00046 0.00020 0.00021 0.00070 15 4YZ -0.00013 0.00001 0.00045 0.00026 0.00115 16 2 C 1S 0.00124 -0.00027 0.00378 -0.00329 0.00340 17 2S -0.00336 0.00036 -0.00671 0.00643 -0.00644 18 2PX 0.00191 -0.00251 0.00287 -0.00349 0.00898 19 2PY -0.01303 0.00170 0.00159 0.00716 0.00151 20 2PZ 0.00258 0.01005 0.00840 0.00090 0.00097 21 3S -0.00306 -0.00186 -0.00935 0.00396 -0.00720 22 3PX -0.00046 -0.00256 0.00070 -0.00066 0.00551 23 3PY -0.00425 -0.00097 -0.00014 0.00158 0.00054 24 3PZ 0.00204 0.00456 0.00459 0.00057 -0.00155 25 4XX -0.00020 0.00006 0.00001 0.00006 0.00041 26 4YY 0.00092 -0.00041 -0.00024 -0.00056 -0.00026 27 4ZZ -0.00037 0.00025 0.00058 0.00016 0.00036 28 4XY -0.00017 0.00025 0.00030 -0.00001 0.00030 29 4XZ -0.00025 0.00009 0.00014 0.00046 -0.00012 30 4YZ 0.00004 0.00045 0.00013 0.00005 0.00013 31 3 C 1S -0.00098 -0.00021 -0.00171 -0.00012 -0.00114 32 2S 0.00212 0.00062 0.00348 0.00018 0.00231 33 2PX -0.00150 0.00069 0.00042 -0.00171 -0.01013 34 2PY -0.00417 -0.00060 -0.00554 0.00006 -0.00205 35 2PZ -0.00321 -0.00128 -0.00752 -0.00064 0.00060 36 3S 0.00141 0.00108 0.00611 0.00056 0.00393 37 3PX 0.00087 0.00046 0.00122 -0.00129 -0.00658 38 3PY -0.00095 -0.00005 -0.00301 -0.00019 -0.00120 39 3PZ -0.00088 -0.00187 -0.00405 -0.00058 0.00139 40 4XX 0.00005 -0.00004 -0.00036 -0.00002 0.00032 41 4YY -0.00006 -0.00025 -0.00013 -0.00009 -0.00010 42 4ZZ 0.00001 0.00015 0.00015 -0.00001 -0.00047 43 4XY 0.00029 -0.00018 0.00008 -0.00005 0.00023 44 4XZ 0.00021 0.00002 0.00009 0.00004 0.00000 45 4YZ 0.00022 -0.00017 0.00031 -0.00004 0.00002 46 4 C 1S -0.00670 0.00259 0.00008 0.00063 0.00017 47 2S 0.01176 -0.00585 0.00043 -0.00155 0.00010 48 2PX 0.00127 0.00088 0.01287 0.00076 -0.00023 49 2PY -0.00531 0.00890 -0.00174 0.00313 -0.00020 50 2PZ 0.00022 -0.00160 -0.00013 0.00043 0.01360 51 3S 0.01173 -0.00536 -0.00256 -0.00362 -0.00409 52 3PX 0.00009 0.00101 0.00551 0.00035 -0.00453 53 3PY -0.00249 0.00257 -0.00063 0.00184 0.00150 54 3PZ -0.00102 -0.00131 -0.00378 0.00009 0.00599 55 4XX -0.00025 0.00033 0.00022 0.00000 -0.00020 56 4YY -0.00017 -0.00028 -0.00010 0.00024 0.00008 57 4ZZ -0.00028 0.00032 -0.00024 0.00004 0.00000 58 4XY 0.00010 0.00024 0.00045 0.00008 0.00057 59 4XZ 0.00024 0.00004 -0.00008 0.00004 -0.00010 60 4YZ -0.00008 0.00000 0.00057 0.00010 0.00072 61 5 H 1S -0.00376 0.00387 0.00857 0.00848 0.01052 62 2S -0.00335 0.00514 0.00838 0.00617 0.01026 63 6 H 1S 0.00193 0.00083 -0.00559 -0.00010 -0.00683 64 2S -0.00135 0.00181 -0.00599 0.00039 -0.00742 65 7 C 1S 0.00017 -0.00029 0.00024 0.00045 -0.00083 66 2S -0.00047 0.00015 -0.00056 -0.00114 0.00127 67 2PX 0.00346 0.00341 0.00305 0.00058 -0.00509 68 2PY 0.00087 -0.00003 0.00035 0.00017 -0.00134 69 2PZ -0.00176 -0.00309 -0.00279 0.00062 0.00438 70 3S -0.00246 0.00026 -0.00121 -0.00040 0.00314 71 3PX 0.00217 0.00243 0.00257 0.00058 -0.00335 72 3PY -0.00022 0.00099 0.00149 0.00078 -0.00136 73 3PZ -0.00158 -0.00162 -0.00157 0.00044 0.00422 74 4XX -0.00015 -0.00028 -0.00011 0.00012 0.00009 75 4YY 0.00011 0.00002 0.00000 -0.00007 -0.00002 76 4ZZ 0.00007 0.00021 0.00012 0.00003 -0.00005 77 4XY 0.00003 -0.00003 -0.00007 -0.00003 0.00003 78 4XZ 0.00016 0.00017 0.00011 -0.00004 -0.00013 79 4YZ -0.00008 0.00003 0.00002 -0.00008 0.00003 80 8 H 1S -0.00003 0.00133 0.00069 -0.00089 -0.00039 81 2S 0.00040 0.00198 0.00194 -0.00025 -0.00108 82 9 C 1S -0.00007 -0.00015 0.00016 0.00019 -0.00013 83 2S 0.00010 0.00022 -0.00047 -0.00028 0.00029 84 2PX 0.00083 0.00070 0.00006 0.00097 -0.00034 85 2PY -0.00088 -0.00023 -0.00087 0.00046 0.00120 86 2PZ -0.00015 -0.00057 0.00071 -0.00033 -0.00031 87 3S 0.00093 -0.00096 -0.00222 -0.00136 0.00110 88 3PX 0.00021 -0.00005 -0.00072 0.00043 -0.00008 89 3PY -0.00101 0.00015 -0.00041 0.00034 0.00098 90 3PZ -0.00032 -0.00046 -0.00079 -0.00056 -0.00041 91 4XX 0.00006 -0.00002 0.00029 0.00003 -0.00020 92 4YY -0.00003 -0.00002 -0.00013 -0.00004 0.00006 93 4ZZ -0.00002 0.00007 -0.00008 0.00005 0.00001 94 4XY -0.00014 -0.00017 -0.00015 0.00000 0.00031 95 4XZ -0.00002 -0.00004 -0.00013 0.00003 0.00013 96 4YZ 0.00013 0.00016 0.00022 -0.00001 -0.00034 97 10 H 1S -0.00057 -0.00012 -0.00143 0.00012 0.00139 98 2S -0.00071 -0.00027 -0.00158 0.00022 0.00097 99 11 H 1S -0.00129 -0.00074 -0.00159 -0.00028 -0.00095 100 2S -0.00120 -0.00173 -0.00224 -0.00049 -0.00046 101 12 H 1S 0.00784 -0.00250 -0.00408 -0.00315 -0.00320 102 2S 0.00864 -0.00301 -0.00224 -0.00473 -0.00242 103 13 C 1S -0.00022 -0.00037 0.00004 0.00011 0.00025 104 2S 0.00042 0.00057 -0.00034 -0.00023 -0.00077 105 2PX 0.00061 -0.00080 -0.00020 -0.00006 0.00113 106 2PY -0.00187 0.00044 0.00036 0.00072 -0.00088 107 2PZ 0.00047 -0.00075 0.00148 0.00007 0.00026 108 3S 0.00205 0.00174 0.00005 -0.00077 -0.00319 109 3PX -0.00006 -0.00034 -0.00004 0.00016 0.00059 110 3PY -0.00212 0.00059 0.00040 0.00101 -0.00074 111 3PZ 0.00054 -0.00067 0.00152 -0.00002 0.00044 112 4XX 0.00001 -0.00005 -0.00002 0.00003 0.00019 113 4YY -0.00009 0.00000 -0.00010 0.00001 -0.00001 114 4ZZ 0.00003 0.00004 0.00020 -0.00001 -0.00010 115 4XY 0.00001 0.00009 0.00008 0.00002 -0.00001 116 4XZ 0.00005 -0.00005 -0.00009 0.00004 0.00036 117 4YZ -0.00008 0.00019 0.00027 0.00019 0.00005 118 14 H 1S 0.00013 -0.00006 0.00022 0.00034 0.00121 119 2S 0.00001 -0.00012 0.00003 0.00058 0.00300 120 15 H 1S -0.00032 0.00065 0.00136 0.00029 -0.00142 121 2S -0.00067 0.00067 0.00144 0.00047 -0.00125 122 16 C 1S 0.00076 -0.00151 -0.00087 -0.00071 -0.00020 123 2S -0.00154 0.00289 0.00182 0.00156 0.00058 124 2PX 0.00128 -0.00379 -0.00115 -0.00124 0.00009 125 2PY 0.00121 -0.00199 -0.00247 -0.00118 0.00028 126 2PZ 0.00371 -0.00716 -0.00423 -0.00610 -0.00037 127 3S -0.00400 0.00338 0.00241 0.00264 0.00289 128 3PX 0.00061 -0.00176 -0.00046 -0.00053 0.00005 129 3PY -0.00005 -0.00090 -0.00186 -0.00024 -0.00020 130 3PZ 0.00169 -0.00437 -0.00299 -0.00300 -0.00073 131 4XX 0.00007 -0.00014 -0.00008 -0.00013 -0.00011 132 4YY 0.00035 -0.00005 0.00000 -0.00018 -0.00008 133 4ZZ -0.00034 0.00003 -0.00009 0.00023 0.00004 134 4XY 0.00002 0.00014 0.00001 0.00004 -0.00002 135 4XZ -0.00008 0.00019 -0.00002 0.00025 -0.00032 136 4YZ 0.00012 0.00018 0.00008 0.00012 -0.00006 137 17 H 1S 0.00034 -0.00159 -0.00033 -0.00071 -0.00078 138 2S 0.00083 -0.00110 -0.00076 -0.00078 -0.00269 139 18 H 1S -0.00021 -0.00072 -0.00056 -0.00139 0.00081 140 2S -0.00024 -0.00163 -0.00130 -0.00156 0.00161 141 19 O 1S -0.00004 -0.00001 -0.00015 -0.00005 0.00001 142 2S 0.00002 -0.00013 0.00016 0.00009 0.00012 143 2PX -0.00054 -0.00076 0.00013 -0.00057 -0.00042 144 2PY 0.00028 0.00033 0.00009 -0.00037 -0.00014 145 2PZ 0.00036 0.00076 -0.00041 -0.00006 -0.00012 146 3S 0.00028 0.00054 0.00179 0.00028 -0.00065 147 3PX -0.00043 -0.00061 -0.00022 -0.00049 -0.00019 148 3PY 0.00023 0.00007 -0.00013 -0.00034 -0.00002 149 3PZ 0.00026 0.00055 -0.00061 0.00003 0.00006 150 4XX -0.00002 -0.00001 -0.00006 -0.00002 0.00003 151 4YY -0.00002 -0.00005 -0.00008 0.00000 0.00005 152 4ZZ -0.00003 -0.00004 -0.00008 0.00001 0.00009 153 4XY 0.00004 0.00003 0.00002 0.00002 0.00002 154 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 155 4YZ 0.00003 0.00000 0.00006 0.00001 -0.00006 156 20 O 1S -0.00008 -0.00013 -0.00004 -0.00008 0.00026 157 2S 0.00021 0.00050 0.00010 0.00009 -0.00043 158 2PX -0.00213 -0.00293 -0.00183 -0.00037 0.00285 159 2PY 0.00037 0.00045 0.00005 -0.00050 0.00038 160 2PZ 0.00122 0.00256 0.00136 -0.00025 -0.00248 161 3S 0.00034 0.00020 0.00030 0.00009 -0.00175 162 3PX -0.00171 -0.00220 -0.00162 -0.00014 0.00270 163 3PY 0.00032 0.00024 -0.00005 -0.00039 0.00017 164 3PZ 0.00126 0.00235 0.00131 -0.00011 -0.00219 165 4XX -0.00007 -0.00004 -0.00010 0.00000 0.00019 166 4YY 0.00003 0.00003 -0.00003 -0.00002 0.00004 167 4ZZ 0.00000 0.00006 0.00006 0.00002 -0.00009 168 4XY -0.00008 -0.00010 -0.00006 -0.00001 0.00011 169 4XZ 0.00001 0.00004 0.00002 -0.00003 -0.00003 170 4YZ -0.00001 0.00008 0.00002 0.00000 -0.00002 171 21 C 1S -0.00002 -0.00006 0.00009 0.00010 -0.00010 172 2S -0.00018 0.00000 -0.00022 -0.00013 0.00032 173 2PX 0.00037 0.00026 0.00020 0.00030 -0.00046 174 2PY -0.00002 -0.00020 0.00000 0.00033 -0.00039 175 2PZ 0.00007 0.00005 0.00030 0.00018 -0.00025 176 3S -0.00020 -0.00018 -0.00025 -0.00025 0.00045 177 3PX -0.00005 0.00008 0.00009 0.00015 -0.00010 178 3PY 0.00008 0.00003 -0.00002 0.00011 -0.00014 179 3PZ 0.00032 0.00070 0.00040 0.00019 -0.00055 180 4XX 0.00011 0.00015 0.00005 0.00004 -0.00009 181 4YY -0.00004 -0.00002 -0.00002 -0.00004 0.00001 182 4ZZ -0.00006 -0.00011 -0.00002 0.00001 0.00008 183 4XY 0.00005 0.00009 0.00006 -0.00003 -0.00010 184 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 185 4YZ -0.00004 -0.00005 -0.00007 -0.00001 0.00014 186 22 H 1S -0.00022 -0.00044 -0.00008 0.00002 0.00032 187 2S -0.00054 -0.00122 -0.00037 -0.00002 0.00077 188 23 H 1S 0.00045 0.00057 0.00020 0.00017 -0.00046 189 2S 0.00082 0.00101 0.00051 0.00026 -0.00099 16 17 18 19 20 16 2 C 1S 2.05539 17 2S -0.05965 0.32427 18 2PX 0.00414 -0.01117 0.36202 19 2PY 0.00257 0.00173 -0.02590 0.40931 20 2PZ 0.00104 0.00607 0.04099 0.00838 0.38255 21 3S -0.20714 0.29451 0.02440 -0.00119 -0.04147 22 3PX -0.00599 0.00895 0.19064 0.02036 -0.02350 23 3PY -0.01100 -0.00752 0.00673 0.13638 -0.02351 24 3PZ 0.00491 -0.00448 -0.04811 -0.00976 0.17151 25 4XX -0.01152 -0.01223 -0.00694 0.00508 -0.00252 26 4YY -0.01805 0.00132 0.00437 -0.02159 -0.00228 27 4ZZ -0.01387 -0.00723 0.00710 0.01085 0.00467 28 4XY 0.00183 -0.00408 0.00836 0.00238 0.00373 29 4XZ -0.00227 0.00531 -0.00632 0.00469 -0.00026 30 4YZ -0.00065 0.00148 0.00303 -0.00266 0.01124 31 3 C 1S -0.00481 0.00619 0.00416 0.01020 -0.00184 32 2S 0.00619 -0.01972 -0.01204 -0.02856 -0.00003 33 2PX 0.00408 -0.01181 -0.08926 -0.02626 0.03451 34 2PY -0.01019 0.02853 0.02648 0.03710 -0.01335 35 2PZ -0.00183 -0.00006 0.03463 0.01354 -0.06748 36 3S 0.03169 -0.03065 0.01477 -0.03087 0.03335 37 3PX 0.00249 -0.00849 -0.08134 -0.03005 0.02870 38 3PY -0.01275 0.00821 -0.01355 -0.01081 -0.02527 39 3PZ -0.00218 0.00367 0.03864 0.01513 -0.05352 40 4XX -0.00043 -0.00056 0.00090 -0.00065 -0.00093 41 4YY -0.00089 0.00058 0.00193 0.00135 -0.00064 42 4ZZ -0.00051 0.00010 -0.00232 -0.00092 0.00072 43 4XY 0.00036 -0.00059 0.00101 -0.00081 0.00128 44 4XZ 0.00002 0.00046 0.00018 0.00035 0.00000 45 4YZ 0.00007 -0.00001 0.00134 0.00035 0.00161 46 4 C 1S -0.00333 0.00838 -0.00761 0.01160 -0.00497 47 2S 0.00831 -0.01908 0.02482 -0.02635 0.01546 48 2PX 0.00083 -0.00074 -0.00943 -0.00387 0.02238 49 2PY -0.01244 0.03367 -0.03062 0.03320 -0.01617 50 2PZ 0.00568 -0.01605 0.03077 -0.00545 -0.00823 51 3S -0.00553 -0.01881 -0.04566 -0.09049 -0.01687 52 3PX -0.00905 0.00959 -0.04829 -0.00115 0.00252 53 3PY -0.00495 0.01897 0.01801 0.04909 -0.00495 54 3PZ -0.00598 -0.00240 -0.00083 0.00099 -0.03636 55 4XX 0.00019 -0.00033 -0.00279 -0.00094 0.00160 56 4YY -0.00099 0.00214 -0.00153 0.00422 -0.00323 57 4ZZ -0.00020 0.00061 0.00073 0.00059 -0.00128 58 4XY 0.00170 -0.00347 -0.00044 -0.00554 0.00750 59 4XZ -0.00011 0.00017 -0.00169 -0.00008 -0.00063 60 4YZ 0.00115 -0.00232 0.01012 -0.00207 -0.00061 61 5 H 1S 0.01340 -0.02783 0.03373 -0.00466 0.03266 62 2S 0.01944 -0.03268 0.07709 0.00122 0.06897 63 6 H 1S -0.00749 0.01694 -0.03025 0.01418 -0.01521 64 2S -0.01276 0.02441 -0.06250 0.02927 -0.03375 65 7 C 1S -0.00169 0.00245 -0.01269 -0.00659 0.00395 66 2S 0.00084 -0.01495 0.01876 0.00676 -0.00932 67 2PX 0.00701 -0.00795 -0.12551 -0.04883 0.07133 68 2PY -0.00033 0.00428 -0.03047 -0.02303 0.01136 69 2PZ -0.01109 0.01629 0.11410 0.03325 -0.07657 70 3S 0.02052 -0.00434 0.04799 0.04955 0.01523 71 3PX -0.00123 0.00422 -0.07646 -0.03224 0.06539 72 3PY 0.00016 0.00774 -0.02091 0.01215 0.02425 73 3PZ 0.00288 0.00736 0.08797 0.02550 -0.03317 74 4XX -0.00198 0.00363 0.00611 0.00339 -0.00690 75 4YY 0.00016 -0.00123 -0.00217 -0.00331 0.00162 76 4ZZ 0.00013 -0.00083 -0.00211 0.00015 0.00376 77 4XY -0.00078 0.00192 0.00276 -0.00135 -0.00193 78 4XZ 0.00131 -0.00310 -0.00606 -0.00242 0.00172 79 4YZ 0.00087 -0.00223 -0.00212 0.00109 0.00161 80 8 H 1S 0.00726 -0.01740 -0.02450 -0.00113 0.02451 81 2S 0.00912 -0.01573 -0.03742 -0.00832 0.04092 82 9 C 1S -0.00113 0.00403 0.00374 0.00569 -0.00103 83 2S 0.00347 -0.00399 -0.00917 -0.00885 0.00590 84 2PX -0.00582 0.01826 0.00324 0.00683 -0.00281 85 2PY -0.00248 0.00546 0.02458 0.02128 -0.01503 86 2PZ 0.00551 -0.01436 -0.00959 -0.00597 0.00632 87 3S -0.00328 -0.02189 -0.01347 -0.05129 -0.02253 88 3PX -0.00524 0.01323 0.01002 0.00739 -0.01946 89 3PY 0.00268 0.00275 0.00827 0.02104 0.01121 90 3PZ 0.00042 -0.01533 -0.01962 -0.00903 -0.00858 91 4XX -0.00018 0.00024 -0.00131 0.00010 0.00110 92 4YY -0.00002 0.00001 0.00062 -0.00001 -0.00072 93 4ZZ -0.00012 0.00071 -0.00046 0.00068 0.00017 94 4XY -0.00038 0.00027 0.00671 0.00301 -0.00379 95 4XZ -0.00021 0.00070 0.00224 0.00122 -0.00187 96 4YZ 0.00053 -0.00045 -0.00641 -0.00219 0.00407 97 10 H 1S -0.00247 0.00546 0.02144 0.01027 -0.01528 98 2S -0.00501 0.00764 0.02737 0.01600 -0.02907 99 11 H 1S -0.00244 0.00764 0.00923 0.00914 -0.00212 100 2S -0.00297 0.01302 0.03272 0.02557 -0.00283 101 12 H 1S -0.05956 0.11269 0.03651 -0.26325 -0.02361 102 2S -0.01339 0.02605 0.01195 -0.24230 -0.02299 103 13 C 1S -0.00199 0.00435 0.00328 0.00937 0.00510 104 2S 0.00480 -0.00996 -0.00554 -0.01909 -0.01660 105 2PX -0.00164 0.00341 0.00492 0.00366 0.00257 106 2PY -0.01003 0.02609 0.00171 0.03465 0.03194 107 2PZ -0.00326 0.01491 0.00473 0.00813 0.02358 108 3S -0.00401 -0.01079 -0.03973 -0.07529 -0.00557 109 3PX 0.00050 0.00438 0.00677 0.00926 0.00086 110 3PY -0.00567 0.01790 0.00690 0.05109 0.02279 111 3PZ 0.00102 0.00716 0.00974 0.00264 0.01827 112 4XX -0.00041 0.00107 0.00144 0.00083 0.00020 113 4YY -0.00060 0.00089 0.00251 0.00208 0.00061 114 4ZZ 0.00016 -0.00082 -0.00253 -0.00139 0.00068 115 4XY -0.00031 0.00058 -0.00061 0.00065 0.00300 116 4XZ -0.00007 -0.00006 0.00204 0.00061 -0.00216 117 4YZ -0.00156 0.00352 0.00252 0.00465 0.00737 118 14 H 1S -0.00395 0.01087 0.01109 0.01064 0.01219 119 2S -0.00621 0.01380 0.02756 0.01995 0.01423 120 15 H 1S -0.00213 0.00932 -0.00774 0.00464 0.02420 121 2S -0.00304 0.01041 -0.00959 0.01416 0.03371 122 16 C 1S 0.01270 -0.02332 -0.02062 -0.02966 -0.05312 123 2S -0.02437 0.04045 0.04270 0.05653 0.10951 124 2PX 0.01619 -0.03275 0.00563 -0.02541 -0.08353 125 2PY 0.02391 -0.05033 -0.02071 -0.03205 -0.11242 126 2PZ 0.06446 -0.13797 -0.09485 -0.12277 -0.23651 127 3S 0.00630 0.02103 0.08153 0.10630 0.09432 128 3PX 0.00245 -0.01307 0.00476 -0.01307 -0.03828 129 3PY 0.00725 -0.01360 -0.01625 0.00165 -0.04903 130 3PZ 0.01106 -0.04268 -0.03241 -0.05363 -0.12053 131 4XX 0.00189 -0.00439 -0.00725 -0.00162 -0.00422 132 4YY 0.00080 -0.00225 -0.00076 -0.00998 -0.00269 133 4ZZ -0.00457 0.00842 0.00564 0.00741 0.00144 134 4XY -0.00116 0.00205 -0.00151 -0.00094 0.00349 135 4XZ -0.00270 0.00553 -0.00795 0.00347 0.00554 136 4YZ -0.00412 0.00771 0.00366 -0.00360 0.00852 137 17 H 1S 0.00758 -0.01880 -0.02400 -0.00137 -0.02446 138 2S 0.01398 -0.02554 -0.08461 -0.01295 -0.02915 139 18 H 1S 0.00859 -0.02462 -0.00262 -0.00583 -0.02553 140 2S 0.01364 -0.03240 0.00834 -0.01038 -0.05777 141 19 O 1S -0.00022 -0.00117 -0.00063 -0.00076 -0.00030 142 2S -0.00032 0.00238 0.00359 0.00223 -0.00318 143 2PX 0.00166 -0.00950 -0.00383 -0.00694 0.00465 144 2PY 0.00019 -0.00237 -0.00703 -0.00852 0.00361 145 2PZ 0.00011 0.00382 -0.01330 -0.00748 0.00376 146 3S 0.00411 0.00522 -0.00169 0.00491 0.01809 147 3PX 0.00059 -0.00935 -0.00591 -0.00678 -0.00020 148 3PY -0.00061 -0.00225 -0.00262 -0.00783 -0.00130 149 3PZ -0.00071 0.00477 -0.00755 -0.00489 -0.00085 150 4XX 0.00017 -0.00071 -0.00062 -0.00027 -0.00036 151 4YY -0.00034 -0.00003 0.00058 0.00013 -0.00124 152 4ZZ -0.00056 0.00035 0.00177 0.00065 -0.00163 153 4XY 0.00010 0.00027 -0.00016 -0.00010 0.00030 154 4XZ -0.00003 0.00018 0.00039 0.00018 -0.00024 155 4YZ 0.00000 0.00000 -0.00059 -0.00025 0.00059 156 20 O 1S -0.00055 0.00279 0.00611 0.00008 0.00044 157 2S 0.00207 -0.00566 -0.01308 0.00036 0.00092 158 2PX -0.01102 0.01861 0.06910 0.01409 -0.02065 159 2PY -0.00203 0.00108 0.00568 -0.00396 -0.00350 160 2PZ 0.01039 -0.01274 -0.05975 -0.01700 0.03120 161 3S -0.00278 -0.01068 -0.03219 -0.00195 -0.01435 162 3PX -0.00666 0.01583 0.06108 0.01359 -0.01724 163 3PY -0.00174 -0.00046 0.00186 -0.00420 -0.00678 164 3PZ 0.00932 -0.01028 -0.05520 -0.01752 0.03468 165 4XX 0.00007 0.00018 0.00386 0.00149 -0.00156 166 4YY 0.00011 0.00080 0.00008 -0.00087 0.00029 167 4ZZ 0.00053 0.00042 -0.00247 -0.00022 0.00223 168 4XY -0.00037 0.00099 0.00284 0.00045 -0.00027 169 4XZ 0.00015 -0.00071 -0.00115 -0.00006 0.00012 170 4YZ 0.00041 -0.00062 -0.00100 0.00028 0.00083 171 21 C 1S 0.00044 0.00015 -0.00280 -0.00018 0.00039 172 2S -0.00039 0.00052 0.00699 0.00143 -0.00097 173 2PX 0.00119 -0.00191 -0.00922 -0.00113 0.00164 174 2PY 0.00094 -0.00120 -0.00764 0.00095 -0.00123 175 2PZ -0.00069 0.00154 -0.00177 -0.00092 0.00295 176 3S -0.00178 -0.00023 0.01482 0.00207 0.00004 177 3PX 0.00089 0.00029 -0.00019 0.00041 0.00145 178 3PY 0.00040 0.00006 -0.00388 -0.00155 -0.00004 179 3PZ 0.00033 -0.00022 -0.01288 -0.00205 0.00850 180 4XX 0.00056 -0.00047 -0.00293 -0.00038 0.00066 181 4YY 0.00015 -0.00017 0.00012 -0.00015 0.00030 182 4ZZ -0.00036 0.00055 0.00254 0.00063 -0.00081 183 4XY 0.00035 -0.00077 -0.00248 -0.00082 0.00109 184 4XZ -0.00020 0.00023 0.00058 -0.00012 -0.00026 185 4YZ -0.00056 0.00083 0.00279 0.00052 -0.00104 186 22 H 1S -0.00158 0.00190 0.00965 0.00219 -0.00323 187 2S -0.00267 0.00304 0.02048 0.00447 -0.01337 188 23 H 1S 0.00172 -0.00204 -0.01212 -0.00176 0.00298 189 2S 0.00251 -0.00265 -0.02560 -0.00434 0.00675 21 22 23 24 25 21 3S 0.32204 22 3PX 0.02525 0.11529 23 3PY 0.01316 0.01399 0.06045 24 3PZ -0.03989 -0.04618 -0.02072 0.09831 25 4XX -0.01119 -0.00370 0.00153 0.00002 0.00146 26 4YY 0.00388 0.00088 -0.00651 -0.00049 -0.00049 27 4ZZ -0.00654 0.00420 0.00358 0.00023 0.00006 28 4XY -0.00358 0.00371 0.00088 -0.00008 0.00007 29 4XZ 0.00311 -0.00252 0.00111 0.00141 -0.00006 30 4YZ 0.00008 -0.00008 -0.00197 0.00388 -0.00016 31 3 C 1S 0.03170 0.00257 0.01279 -0.00220 -0.00044 32 2S -0.03072 -0.00866 -0.00827 0.00377 -0.00056 33 2PX 0.01497 -0.08121 0.01339 0.03863 0.00090 34 2PY 0.03070 0.03018 -0.01084 -0.01513 0.00064 35 2PZ 0.03335 0.02881 0.02547 -0.05355 -0.00094 36 3S -0.04905 -0.00005 -0.00810 0.01744 0.00049 37 3PX 0.00007 -0.06555 0.00012 0.03452 0.00030 38 3PY 0.00798 -0.00026 -0.01349 -0.01195 0.00007 39 3PZ 0.01736 0.03449 0.01208 -0.03856 -0.00168 40 4XX 0.00049 0.00031 -0.00007 -0.00167 0.00051 41 4YY 0.00047 0.00172 -0.00022 -0.00032 -0.00013 42 4ZZ 0.00022 -0.00194 -0.00011 0.00144 -0.00019 43 4XY -0.00191 0.00135 -0.00109 0.00093 -0.00003 44 4XZ -0.00013 0.00025 -0.00033 -0.00010 -0.00024 45 4YZ -0.00076 0.00091 0.00000 0.00167 -0.00005 46 4 C 1S 0.00440 -0.00372 0.00193 -0.00475 0.00063 47 2S -0.01913 0.01253 -0.00997 0.01010 -0.00136 48 2PX -0.04509 -0.00153 -0.00966 0.04070 -0.00747 49 2PY 0.02601 -0.01774 -0.00688 -0.02581 0.00233 50 2PZ -0.03694 0.03547 -0.00493 -0.01560 0.00589 51 3S -0.00761 -0.03280 -0.02594 0.00845 -0.00122 52 3PX -0.00843 -0.02700 -0.00437 0.02536 -0.00516 53 3PY 0.01419 0.01672 0.00662 -0.01540 0.00041 54 3PZ 0.00352 0.00995 0.00410 -0.02809 0.00467 55 4XX -0.00022 -0.00286 0.00011 0.00128 0.00010 56 4YY 0.00145 0.00084 0.00097 -0.00089 0.00005 57 4ZZ 0.00106 0.00048 0.00006 -0.00188 -0.00004 58 4XY -0.00610 -0.00122 -0.00302 0.00404 0.00036 59 4XZ 0.00053 -0.00127 0.00019 -0.00057 -0.00002 60 4YZ -0.00395 0.00657 -0.00120 -0.00138 -0.00032 61 5 H 1S -0.06019 0.02005 -0.01152 0.00827 0.00344 62 2S -0.06069 0.03813 -0.01124 0.01494 0.00211 63 6 H 1S 0.04208 -0.02590 0.00642 -0.01487 0.00043 64 2S 0.05066 -0.04149 0.01573 -0.01948 0.00111 65 7 C 1S 0.00545 0.00210 -0.00314 0.00581 -0.00164 66 2S 0.00338 -0.00223 0.01057 -0.01081 0.00320 67 2PX -0.01388 -0.07738 -0.02357 0.06266 -0.00444 68 2PY -0.00112 -0.01465 -0.00362 0.02342 -0.00365 69 2PZ 0.05438 0.07338 0.03330 -0.06250 0.00391 70 3S 0.01152 0.01191 0.02091 -0.01131 0.00508 71 3PX -0.01238 -0.04928 -0.01957 0.05079 -0.00339 72 3PY -0.00110 -0.01249 -0.00160 0.02025 -0.00222 73 3PZ 0.02293 0.05331 0.01768 -0.03839 0.00300 74 4XX 0.00937 0.00464 0.00409 -0.00567 -0.00047 75 4YY -0.00336 -0.00136 -0.00164 0.00183 0.00005 76 4ZZ -0.00480 -0.00129 -0.00264 0.00272 0.00021 77 4XY 0.00023 0.00192 -0.00213 -0.00163 -0.00036 78 4XZ -0.00296 -0.00419 -0.00126 0.00206 0.00030 79 4YZ -0.00130 -0.00313 0.00079 0.00012 0.00039 80 8 H 1S -0.02894 -0.02615 -0.01041 0.01181 0.00239 81 2S -0.03854 -0.03199 -0.01808 0.02558 0.00120 82 9 C 1S -0.00089 0.00312 -0.00141 -0.00234 -0.00058 83 2S -0.00771 -0.00636 -0.00191 0.00660 0.00123 84 2PX -0.01260 0.01913 -0.02054 -0.00322 -0.00601 85 2PY 0.01112 0.01977 0.00202 -0.02317 0.00215 86 2PZ -0.00498 -0.02534 0.01203 0.00096 0.00531 87 3S -0.00629 -0.00903 -0.00012 -0.00619 0.00383 88 3PX 0.00488 0.01775 -0.00694 -0.01239 -0.00393 89 3PY 0.00988 0.00117 0.00685 -0.00237 0.00247 90 3PZ 0.00359 -0.02395 0.01096 -0.00469 0.00477 91 4XX -0.00041 -0.00127 0.00025 0.00066 -0.00005 92 4YY 0.00165 0.00016 0.00056 -0.00039 0.00006 93 4ZZ -0.00060 0.00024 -0.00095 -0.00006 -0.00008 94 4XY 0.00095 0.00421 0.00153 -0.00362 0.00019 95 4XZ -0.00091 0.00230 -0.00099 -0.00180 -0.00005 96 4YZ -0.00268 -0.00451 -0.00187 0.00368 -0.00025 97 10 H 1S 0.00991 0.02187 -0.00004 -0.01457 0.00008 98 2S 0.01302 0.02663 0.00096 -0.02291 -0.00087 99 11 H 1S 0.00441 0.01170 -0.00984 -0.00213 -0.00013 100 2S 0.01395 0.02726 -0.00271 -0.00659 -0.00079 101 12 H 1S 0.11494 0.00536 -0.08606 -0.00867 -0.00833 102 2S 0.03233 -0.01125 -0.07469 -0.00054 -0.00503 103 13 C 1S 0.00338 0.00367 0.00383 0.00211 0.00042 104 2S -0.00844 -0.00565 -0.00856 -0.00726 -0.00119 105 2PX 0.01181 -0.00378 0.00046 -0.00248 0.00051 106 2PY 0.02826 0.00879 0.01332 0.02461 0.00124 107 2PZ -0.01054 0.01569 -0.02782 0.02556 0.00268 108 3S -0.00895 -0.03483 -0.02665 0.00694 -0.00152 109 3PX 0.00665 0.00151 0.00237 -0.00251 0.00028 110 3PY 0.01696 0.00940 0.01653 0.01241 0.00056 111 3PZ -0.00618 0.01054 -0.01218 0.01599 0.00116 112 4XX 0.00055 0.00168 -0.00079 0.00031 0.00014 113 4YY 0.00072 0.00137 0.00057 -0.00116 -0.00021 114 4ZZ -0.00051 -0.00198 0.00059 0.00129 0.00010 115 4XY 0.00082 -0.00080 0.00008 0.00093 -0.00018 116 4XZ 0.00024 0.00168 0.00059 -0.00219 -0.00011 117 4YZ 0.00200 0.00126 0.00037 0.00350 -0.00005 118 14 H 1S 0.01030 0.00772 -0.00433 0.00491 0.00000 119 2S 0.01269 0.02176 -0.00178 -0.00005 -0.00081 120 15 H 1S -0.00548 0.00104 -0.01122 0.02456 0.00129 121 2S -0.00176 -0.00363 -0.00410 0.02809 0.00242 122 16 C 1S -0.00210 -0.00405 -0.00785 -0.00610 0.00174 123 2S 0.01756 0.01145 0.01848 0.02447 -0.00417 124 2PX -0.03088 0.00292 -0.00054 -0.01898 0.00693 125 2PY -0.03583 -0.00793 -0.01313 -0.05272 0.00066 126 2PZ -0.10752 -0.03879 -0.01902 -0.09342 0.00571 127 3S 0.00013 0.04029 0.03014 0.00609 -0.00361 128 3PX -0.00757 0.00120 0.00236 -0.01007 0.00294 129 3PY -0.01279 -0.00358 -0.00554 -0.02100 0.00103 130 3PZ -0.01537 -0.01149 0.00079 -0.05338 0.00125 131 4XX -0.00480 -0.00386 -0.00011 -0.00010 0.00053 132 4YY -0.00182 -0.00122 -0.00364 -0.00044 -0.00014 133 4ZZ 0.00899 0.00419 0.00269 -0.00123 -0.00035 134 4XY 0.00210 -0.00123 -0.00071 0.00109 -0.00025 135 4XZ 0.00333 -0.00466 0.00012 0.00485 0.00015 136 4YZ 0.00580 0.00150 -0.00305 0.00415 -0.00029 137 17 H 1S -0.02908 -0.01527 0.00622 0.00043 0.00423 138 2S -0.04716 -0.04550 -0.00649 0.01679 0.00580 139 18 H 1S -0.01647 0.00200 0.00846 -0.02833 -0.00202 140 2S -0.01569 0.01126 0.00856 -0.04133 -0.00032 141 19 O 1S 0.00649 -0.00009 0.00383 -0.00054 0.00016 142 2S -0.01567 0.00148 -0.00858 -0.00261 -0.00014 143 2PX 0.01452 -0.00894 0.01854 0.00558 0.00284 144 2PY 0.02228 -0.01267 0.00426 0.00723 -0.00030 145 2PZ -0.00631 -0.00435 -0.01295 0.01182 -0.00283 146 3S -0.02718 -0.00163 -0.01468 0.01562 -0.00204 147 3PX 0.01023 -0.00962 0.01419 0.00140 0.00299 148 3PY 0.01747 -0.00804 0.00377 0.00175 -0.00017 149 3PZ -0.00418 0.00029 -0.01097 0.00549 -0.00242 150 4XX -0.00038 -0.00074 0.00023 -0.00011 0.00029 151 4YY -0.00026 0.00064 0.00003 -0.00131 0.00008 152 4ZZ 0.00160 0.00158 0.00074 -0.00140 -0.00007 153 4XY -0.00092 0.00002 -0.00074 0.00017 -0.00011 154 4XZ -0.00037 0.00054 -0.00019 -0.00018 -0.00003 155 4YZ -0.00034 -0.00031 0.00000 0.00037 -0.00002 156 20 O 1S -0.00091 -0.00232 -0.00429 -0.00490 -0.00004 157 2S 0.01007 0.00347 0.01242 0.00929 0.00040 158 2PX 0.07135 0.03914 0.03737 -0.03982 -0.00523 159 2PY 0.04831 -0.01889 0.00273 -0.02106 -0.00034 160 2PZ -0.11555 -0.02517 -0.06398 0.05176 0.00323 161 3S -0.00542 0.00397 0.01119 0.01489 -0.00118 162 3PX 0.05860 0.03408 0.03120 -0.03322 -0.00288 163 3PY 0.03069 -0.01260 0.00145 -0.01505 -0.00020 164 3PZ -0.08559 -0.02676 -0.04821 0.04584 0.00237 165 4XX -0.00035 0.00228 0.00021 -0.00147 0.00034 166 4YY 0.00332 -0.00138 -0.00020 -0.00122 -0.00003 167 4ZZ 0.00054 -0.00197 0.00013 0.00123 -0.00006 168 4XY 0.00225 0.00192 0.00107 -0.00122 -0.00021 169 4XZ 0.00047 -0.00089 0.00050 0.00012 0.00002 170 4YZ -0.00428 -0.00018 -0.00195 0.00137 0.00025 171 21 C 1S -0.00577 -0.00104 -0.00212 0.00103 0.00013 172 2S 0.00761 0.00145 0.00112 -0.00494 0.00008 173 2PX -0.01626 0.00055 -0.00344 0.01166 0.00038 174 2PY -0.01415 0.00122 0.00181 0.00540 0.00082 175 2PZ 0.00983 -0.00152 0.00723 0.00444 -0.00089 176 3S 0.00728 0.00456 0.00150 -0.00639 0.00027 177 3PX 0.00044 0.00193 0.00291 0.00304 -0.00012 178 3PY 0.00285 -0.00134 0.00215 0.00167 0.00014 179 3PZ -0.01015 -0.00565 -0.00603 0.01064 -0.00062 180 4XX -0.00433 -0.00129 -0.00264 0.00168 0.00014 181 4YY -0.00074 0.00035 -0.00015 0.00045 -0.00003 182 4ZZ 0.00508 0.00083 0.00295 -0.00203 -0.00010 183 4XY -0.00033 -0.00200 -0.00066 0.00125 0.00017 184 4XZ 0.00164 -0.00001 0.00047 -0.00098 -0.00008 185 4YZ 0.00498 0.00128 0.00163 -0.00195 -0.00029 186 22 H 1S 0.02162 0.00251 0.01267 -0.00645 -0.00041 187 2S 0.03659 0.00770 0.02325 -0.01662 -0.00013 188 23 H 1S -0.01980 -0.00333 -0.01055 0.00971 0.00043 189 2S -0.03324 -0.00923 -0.01914 0.01739 0.00014 26 27 28 29 30 26 4YY 0.00182 27 4ZZ -0.00074 0.00145 28 4XY -0.00025 0.00042 0.00050 29 4XZ -0.00037 0.00005 -0.00012 0.00080 30 4YZ 0.00014 0.00001 0.00024 -0.00007 0.00069 31 3 C 1S -0.00089 -0.00051 -0.00036 0.00002 -0.00007 32 2S 0.00058 0.00010 0.00059 0.00045 0.00001 33 2PX 0.00193 -0.00231 -0.00101 0.00017 -0.00133 34 2PY -0.00135 0.00092 -0.00081 -0.00035 0.00035 35 2PZ -0.00063 0.00071 -0.00128 -0.00001 -0.00161 36 3S 0.00046 0.00023 0.00191 -0.00013 0.00076 37 3PX 0.00172 -0.00193 -0.00135 0.00025 -0.00090 38 3PY 0.00022 0.00011 -0.00109 0.00033 0.00001 39 3PZ -0.00030 0.00143 -0.00092 -0.00011 -0.00167 40 4XX -0.00013 -0.00019 0.00003 -0.00024 0.00006 41 4YY 0.00035 -0.00009 -0.00015 -0.00006 0.00005 42 4ZZ -0.00009 0.00022 0.00005 0.00015 -0.00013 43 4XY 0.00015 -0.00005 -0.00017 -0.00003 -0.00004 44 4XZ -0.00006 0.00016 0.00003 0.00008 0.00000 45 4YZ -0.00004 0.00013 -0.00004 0.00000 -0.00026 46 4 C 1S -0.00181 0.00070 0.00113 0.00052 0.00076 47 2S 0.00431 -0.00116 -0.00211 -0.00102 -0.00143 48 2PX 0.00156 0.00444 0.00070 0.00347 -0.00200 49 2PY -0.00959 0.00253 0.00618 0.00106 0.00441 50 2PZ 0.00049 -0.00436 -0.00133 -0.00276 0.00102 51 3S 0.00660 -0.00368 -0.00409 -0.00096 -0.00240 52 3PX 0.00046 0.00272 -0.00058 0.00322 -0.00179 53 3PY -0.00487 0.00245 0.00242 0.00018 0.00130 54 3PZ -0.00048 -0.00323 -0.00134 -0.00196 0.00003 55 4XX -0.00016 0.00000 0.00022 -0.00001 0.00009 56 4YY -0.00005 0.00001 -0.00029 0.00021 -0.00022 57 4ZZ -0.00025 0.00015 0.00018 0.00002 0.00017 58 4XY 0.00013 -0.00015 0.00008 -0.00009 0.00031 59 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 60 4YZ 0.00010 0.00047 0.00023 0.00000 0.00002 61 5 H 1S -0.00523 0.00584 0.00372 0.00366 0.00224 62 2S -0.00502 0.00637 0.00550 0.00138 0.00400 63 6 H 1S -0.00257 0.00005 0.00096 0.00024 0.00056 64 2S -0.00382 -0.00042 0.00056 0.00106 0.00006 65 7 C 1S 0.00035 -0.00053 -0.00040 0.00137 0.00024 66 2S -0.00179 -0.00005 0.00126 -0.00351 -0.00078 67 2PX 0.00248 -0.00106 -0.00354 0.00700 0.00195 68 2PY 0.00288 -0.00119 0.00072 0.00349 -0.00062 69 2PZ -0.00055 -0.00172 0.00298 -0.00286 -0.00183 70 3S -0.00436 0.00028 0.00226 -0.00457 0.00002 71 3PX 0.00190 -0.00066 -0.00196 0.00469 0.00193 72 3PY -0.00015 0.00086 0.00017 0.00262 0.00023 73 3PZ -0.00113 -0.00038 0.00239 -0.00303 -0.00037 74 4XX 0.00000 0.00012 -0.00002 0.00027 -0.00016 75 4YY 0.00018 -0.00011 -0.00001 -0.00007 0.00004 76 4ZZ -0.00007 0.00006 -0.00004 -0.00002 0.00016 77 4XY 0.00013 0.00017 -0.00003 0.00001 -0.00001 78 4XZ -0.00002 -0.00011 -0.00013 -0.00001 0.00002 79 4YZ -0.00019 -0.00003 0.00004 -0.00028 0.00000 80 8 H 1S -0.00186 0.00093 -0.00060 -0.00260 0.00067 81 2S -0.00106 0.00101 -0.00061 -0.00082 0.00127 82 9 C 1S -0.00020 0.00075 -0.00041 0.00035 0.00023 83 2S 0.00063 -0.00127 0.00057 -0.00042 -0.00019 84 2PX 0.00052 0.00316 -0.00185 0.00338 0.00076 85 2PY -0.00154 0.00055 -0.00100 -0.00121 0.00069 86 2PZ -0.00030 -0.00258 0.00131 -0.00269 -0.00062 87 3S 0.00228 -0.00391 0.00033 -0.00205 -0.00078 88 3PX 0.00040 0.00182 -0.00102 0.00160 0.00008 89 3PY -0.00159 -0.00041 0.00008 -0.00079 0.00049 90 3PZ -0.00031 -0.00267 0.00055 -0.00210 -0.00060 91 4XX -0.00002 0.00004 -0.00002 0.00001 -0.00003 92 4YY -0.00001 -0.00007 0.00004 -0.00006 -0.00002 93 4ZZ -0.00003 0.00011 -0.00010 0.00009 0.00009 94 4XY -0.00014 0.00008 0.00015 -0.00029 -0.00008 95 4XZ -0.00004 0.00014 -0.00006 -0.00002 0.00000 96 4YZ 0.00008 0.00008 -0.00014 0.00020 0.00006 97 10 H 1S -0.00041 0.00042 -0.00030 -0.00018 0.00028 98 2S -0.00053 0.00119 -0.00026 0.00003 0.00006 99 11 H 1S 0.00080 -0.00010 -0.00063 -0.00025 0.00042 100 2S 0.00150 -0.00034 -0.00073 -0.00070 0.00058 101 12 H 1S 0.01643 -0.00986 -0.00310 -0.00189 0.00192 102 2S 0.01564 -0.00877 -0.00283 -0.00275 0.00129 103 13 C 1S -0.00147 0.00048 -0.00026 0.00002 -0.00115 104 2S 0.00323 -0.00115 0.00059 -0.00015 0.00207 105 2PX -0.00056 0.00009 0.00009 -0.00098 -0.00044 106 2PY -0.00821 0.00396 -0.00137 0.00095 -0.00748 107 2PZ -0.00098 -0.00003 -0.00053 -0.00083 -0.00104 108 3S 0.00536 -0.00302 0.00020 -0.00004 0.00259 109 3PX -0.00065 0.00023 0.00026 -0.00073 -0.00023 110 3PY -0.00560 0.00316 -0.00005 0.00108 -0.00322 111 3PZ 0.00008 -0.00049 -0.00014 -0.00081 -0.00057 112 4XX -0.00023 0.00007 -0.00006 -0.00007 -0.00022 113 4YY 0.00008 0.00022 0.00008 0.00008 0.00034 114 4ZZ -0.00010 -0.00005 -0.00001 0.00002 -0.00021 115 4XY -0.00002 0.00016 -0.00002 -0.00031 0.00008 116 4XZ -0.00004 0.00006 -0.00001 0.00000 0.00002 117 4YZ -0.00018 0.00001 0.00014 0.00009 0.00020 118 14 H 1S -0.00150 0.00115 -0.00008 -0.00098 -0.00103 119 2S -0.00214 0.00227 -0.00024 -0.00119 -0.00089 120 15 H 1S -0.00101 -0.00010 -0.00010 0.00074 -0.00098 121 2S -0.00204 -0.00035 0.00014 0.00102 -0.00108 122 16 C 1S 0.00161 -0.00515 -0.00142 -0.00203 -0.00341 123 2S -0.00342 0.00884 0.00264 0.00376 0.00669 124 2PX 0.00078 -0.00554 0.00081 0.00933 -0.00319 125 2PY 0.00955 -0.00781 0.00041 -0.00272 0.00454 126 2PZ 0.00340 0.00081 -0.00418 -0.00374 -0.00865 127 3S -0.00669 0.01157 0.00427 0.00376 0.00648 128 3PX 0.00049 -0.00250 0.00050 0.00451 -0.00142 129 3PY 0.00357 -0.00395 -0.00016 -0.00108 0.00195 130 3PZ 0.00226 -0.00002 -0.00233 -0.00132 -0.00440 131 4XX -0.00030 0.00006 -0.00018 0.00030 -0.00042 132 4YY 0.00086 -0.00056 -0.00003 -0.00018 0.00021 133 4ZZ -0.00041 0.00028 0.00004 -0.00017 -0.00012 134 4XY 0.00003 0.00010 -0.00007 -0.00036 0.00012 135 4XZ -0.00015 -0.00050 -0.00015 0.00068 0.00012 136 4YZ 0.00032 -0.00034 0.00002 0.00003 0.00031 137 17 H 1S -0.00292 0.00121 -0.00002 0.00736 -0.00223 138 2S -0.00211 -0.00213 -0.00173 0.00626 -0.00322 139 18 H 1S -0.00251 0.00812 -0.00084 -0.00433 -0.00162 140 2S -0.00180 0.00540 -0.00071 -0.00555 -0.00300 141 19 O 1S -0.00011 -0.00031 0.00006 -0.00004 -0.00004 142 2S 0.00016 0.00063 -0.00016 -0.00011 0.00001 143 2PX -0.00026 -0.00265 0.00115 -0.00160 -0.00049 144 2PY 0.00054 -0.00067 0.00046 0.00051 -0.00006 145 2PZ 0.00098 0.00149 -0.00067 0.00201 0.00048 146 3S 0.00017 0.00190 0.00008 0.00077 0.00019 147 3PX -0.00024 -0.00241 0.00085 -0.00154 -0.00045 148 3PY 0.00053 -0.00060 0.00034 0.00030 -0.00008 149 3PZ 0.00075 0.00123 -0.00066 0.00165 0.00040 150 4XX -0.00002 -0.00014 0.00002 -0.00010 0.00000 151 4YY -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 152 4ZZ -0.00002 0.00003 -0.00001 0.00002 0.00000 153 4XY 0.00004 0.00007 -0.00002 0.00008 0.00002 154 4XZ 0.00001 0.00002 -0.00001 0.00002 0.00001 155 4YZ 0.00001 -0.00003 0.00000 0.00002 -0.00002 156 20 O 1S 0.00023 0.00028 0.00006 -0.00016 0.00004 157 2S -0.00057 -0.00073 -0.00024 0.00033 -0.00002 158 2PX 0.00062 0.00149 0.00124 0.00003 -0.00015 159 2PY 0.00011 -0.00008 -0.00006 0.00038 -0.00016 160 2PZ 0.00033 0.00017 -0.00018 -0.00185 0.00029 161 3S 0.00001 0.00002 -0.00066 0.00127 -0.00089 162 3PX 0.00012 0.00064 0.00115 -0.00044 -0.00004 163 3PY 0.00012 -0.00003 -0.00016 0.00014 -0.00027 164 3PZ 0.00030 -0.00019 -0.00042 -0.00088 0.00060 165 4XX -0.00012 -0.00005 0.00011 -0.00028 -0.00001 166 4YY 0.00005 -0.00008 -0.00002 -0.00002 0.00002 167 4ZZ -0.00003 -0.00002 -0.00007 0.00009 0.00007 168 4XY 0.00001 0.00008 0.00002 -0.00003 0.00003 169 4XZ -0.00004 0.00000 -0.00003 -0.00008 -0.00001 170 4YZ -0.00005 0.00001 0.00002 -0.00018 0.00002 171 21 C 1S 0.00012 0.00005 -0.00008 0.00021 -0.00008 172 2S -0.00017 0.00015 0.00004 -0.00079 0.00012 173 2PX -0.00010 -0.00034 0.00011 0.00050 -0.00001 174 2PY -0.00009 -0.00048 -0.00030 0.00035 0.00000 175 2PZ 0.00043 0.00007 -0.00016 0.00021 0.00018 176 3S -0.00001 0.00017 0.00013 -0.00131 0.00020 177 3PX -0.00018 -0.00007 0.00017 -0.00004 -0.00010 178 3PY 0.00011 -0.00037 -0.00012 0.00019 0.00001 179 3PZ 0.00031 0.00029 -0.00032 0.00022 0.00035 180 4XX -0.00002 0.00001 -0.00006 0.00009 0.00003 181 4YY 0.00002 0.00001 0.00004 -0.00004 0.00000 182 4ZZ -0.00001 -0.00005 0.00002 0.00000 -0.00001 183 4XY -0.00001 -0.00011 0.00001 -0.00003 -0.00001 184 4XZ 0.00003 0.00000 -0.00001 0.00001 -0.00001 185 4YZ 0.00003 0.00010 0.00002 0.00009 0.00001 186 22 H 1S 0.00004 -0.00012 0.00005 -0.00015 -0.00005 187 2S -0.00013 -0.00055 0.00040 0.00008 -0.00040 188 23 H 1S -0.00013 0.00002 -0.00017 0.00033 0.00009 189 2S 0.00011 0.00022 -0.00051 0.00108 0.00022 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.05963 0.32423 33 2PX 0.00414 -0.01121 0.36212 34 2PY -0.00259 -0.00171 0.02589 0.40925 35 2PZ 0.00102 0.00609 0.04108 -0.00841 0.38247 36 3S -0.20729 0.29468 0.02462 0.00121 -0.04152 37 3PX -0.00600 0.00900 0.19040 -0.02033 -0.02331 38 3PY 0.01101 0.00748 -0.00668 0.13641 0.02338 39 3PZ 0.00496 -0.00451 -0.04789 0.00966 0.17152 40 4XX -0.01153 -0.01221 -0.00695 -0.00507 -0.00259 41 4YY -0.01804 0.00131 0.00444 0.02161 -0.00214 42 4ZZ -0.01386 -0.00723 0.00708 -0.01090 0.00460 43 4XY -0.00183 0.00408 -0.00833 0.00246 -0.00371 44 4XZ -0.00227 0.00531 -0.00639 -0.00466 -0.00030 45 4YZ 0.00064 -0.00146 -0.00301 -0.00250 -0.01127 46 4 C 1S 0.01788 -0.03358 0.05549 0.03727 0.04328 47 2S -0.03600 0.06178 -0.11799 -0.07107 -0.08955 48 2PX -0.05889 0.11751 -0.02522 -0.12952 -0.19798 49 2PY -0.03597 0.07594 -0.13294 -0.04716 -0.08048 50 2PZ -0.04279 0.08493 -0.23276 -0.06065 -0.01815 51 3S 0.01599 0.01390 -0.05904 -0.10030 -0.03829 52 3PX -0.00364 0.02783 0.04657 -0.05564 -0.06970 53 3PY -0.00583 0.00937 -0.08906 0.00815 -0.03345 54 3PZ 0.00603 0.00694 -0.09727 -0.00436 0.03888 55 4XX -0.00149 0.00243 0.00833 -0.00445 -0.00523 56 4YY 0.00128 -0.00341 0.00200 0.01300 0.00266 57 4ZZ -0.00028 0.00038 -0.00253 -0.00171 0.01003 58 4XY -0.00376 0.00668 -0.00289 0.00168 -0.00837 59 4XZ -0.00331 0.00647 -0.00355 -0.00714 0.00087 60 4YZ -0.00338 0.00641 -0.00894 0.00159 -0.00099 61 5 H 1S -0.00749 0.01693 -0.03032 -0.01406 -0.01522 62 2S -0.01274 0.02438 -0.06263 -0.02902 -0.03378 63 6 H 1S 0.01340 -0.02783 0.03376 0.00450 0.03267 64 2S 0.01944 -0.03267 0.07705 -0.00155 0.06898 65 7 C 1S -0.00114 0.00405 0.00376 -0.00572 -0.00106 66 2S 0.00347 -0.00403 -0.00925 0.00893 0.00599 67 2PX -0.00585 0.01833 0.00316 -0.00679 -0.00279 68 2PY 0.00248 -0.00553 -0.02463 0.02139 0.01515 69 2PZ 0.00554 -0.01448 -0.00964 0.00603 0.00635 70 3S -0.00322 -0.02192 -0.01338 0.05155 -0.02243 71 3PX -0.00528 0.01332 0.01011 -0.00736 -0.01958 72 3PY -0.00266 -0.00272 -0.00806 0.02113 -0.01119 73 3PZ 0.00048 -0.01544 -0.01968 0.00923 -0.00857 74 4XX -0.00018 0.00024 -0.00129 -0.00011 0.00109 75 4YY -0.00002 0.00001 0.00058 0.00002 -0.00070 76 4ZZ -0.00013 0.00072 -0.00043 -0.00070 0.00015 77 4XY 0.00038 -0.00028 -0.00671 0.00302 0.00381 78 4XZ -0.00021 0.00070 0.00221 -0.00120 -0.00186 79 4YZ -0.00053 0.00045 0.00639 -0.00218 -0.00407 80 8 H 1S -0.00247 0.00550 0.02129 -0.01022 -0.01522 81 2S -0.00500 0.00769 0.02718 -0.01589 -0.02900 82 9 C 1S -0.00166 0.00242 -0.01284 0.00666 0.00406 83 2S 0.00081 -0.01494 0.01911 -0.00691 -0.00956 84 2PX 0.00713 -0.00820 -0.12574 0.04896 0.07170 85 2PY 0.00033 -0.00419 0.03042 -0.02311 -0.01139 86 2PZ -0.01117 0.01644 0.11416 -0.03327 -0.07670 87 3S 0.02052 -0.00438 0.04811 -0.04983 0.01501 88 3PX -0.00123 0.00417 -0.07639 0.03220 0.06555 89 3PY -0.00018 -0.00775 0.02089 0.01234 -0.02434 90 3PZ 0.00287 0.00738 0.08770 -0.02544 -0.03307 91 4XX -0.00199 0.00366 0.00609 -0.00340 -0.00694 92 4YY 0.00017 -0.00125 -0.00218 0.00334 0.00164 93 4ZZ 0.00013 -0.00082 -0.00208 -0.00016 0.00376 94 4XY 0.00079 -0.00194 -0.00277 -0.00138 0.00194 95 4XZ 0.00133 -0.00313 -0.00609 0.00243 0.00172 96 4YZ -0.00088 0.00224 0.00214 0.00112 -0.00162 97 10 H 1S 0.00730 -0.01745 -0.02456 0.00104 0.02460 98 2S 0.00918 -0.01581 -0.03765 0.00816 0.04123 99 11 H 1S -0.05955 0.11266 0.03690 0.26328 -0.02277 100 2S -0.01336 0.02602 0.01227 0.24235 -0.02218 101 12 H 1S -0.00244 0.00764 0.00916 -0.00913 -0.00211 102 2S -0.00296 0.01301 0.03244 -0.02555 -0.00274 103 13 C 1S 0.01270 -0.02331 -0.02050 0.02983 -0.05306 104 2S -0.02437 0.04044 0.04249 -0.05689 0.10937 105 2PX 0.01604 -0.03244 0.00582 0.02542 -0.08286 106 2PY -0.02409 0.05072 0.02080 -0.03276 0.11314 107 2PZ 0.06441 -0.13786 -0.09428 0.12352 -0.23612 108 3S 0.00633 0.02103 0.08112 -0.10663 0.09414 109 3PX 0.00242 -0.01298 0.00486 0.01310 -0.03796 110 3PY -0.00728 0.01374 0.01631 0.00132 0.04944 111 3PZ 0.01102 -0.04262 -0.03212 0.05403 -0.12035 112 4XX 0.00190 -0.00441 -0.00722 0.00165 -0.00425 113 4YY 0.00077 -0.00220 -0.00072 0.01000 -0.00261 114 4ZZ -0.00456 0.00839 0.00558 -0.00744 0.00141 115 4XY 0.00116 -0.00206 0.00154 -0.00090 -0.00348 116 4XZ -0.00268 0.00549 -0.00798 -0.00347 0.00548 117 4YZ 0.00414 -0.00776 -0.00366 -0.00351 -0.00856 118 14 H 1S 0.00758 -0.01880 -0.02399 0.00149 -0.02448 119 2S 0.01398 -0.02556 -0.08448 0.01314 -0.02925 120 15 H 1S 0.00859 -0.02462 -0.00256 0.00591 -0.02550 121 2S 0.01366 -0.03242 0.00837 0.01055 -0.05768 122 16 C 1S -0.00198 0.00435 0.00325 -0.00939 0.00509 123 2S 0.00480 -0.00996 -0.00549 0.01914 -0.01657 124 2PX -0.00161 0.00336 0.00493 -0.00361 0.00245 125 2PY 0.01003 -0.02613 -0.00163 0.03476 -0.03193 126 2PZ -0.00323 0.01485 0.00470 -0.00812 0.02350 127 3S -0.00402 -0.01080 -0.03940 0.07532 -0.00547 128 3PX 0.00052 0.00435 0.00671 -0.00922 0.00082 129 3PY 0.00565 -0.01790 -0.00678 0.05117 -0.02277 130 3PZ 0.00105 0.00710 0.00964 -0.00256 0.01823 131 4XX -0.00041 0.00107 0.00144 -0.00084 0.00018 132 4YY -0.00061 0.00091 0.00251 -0.00211 0.00065 133 4ZZ 0.00017 -0.00084 -0.00254 0.00142 0.00066 134 4XY 0.00030 -0.00057 0.00061 0.00065 -0.00298 135 4XZ -0.00007 -0.00007 0.00204 -0.00059 -0.00220 136 4YZ 0.00156 -0.00352 -0.00249 0.00467 -0.00736 137 17 H 1S -0.00393 0.01085 0.01108 -0.01067 0.01205 138 2S -0.00621 0.01381 0.02754 -0.01999 0.01401 139 18 H 1S -0.00214 0.00932 -0.00778 -0.00472 0.02431 140 2S -0.00304 0.01042 -0.00969 -0.01427 0.03389 141 19 O 1S -0.00056 0.00282 0.00614 -0.00008 0.00045 142 2S 0.00208 -0.00570 -0.01316 -0.00036 0.00091 143 2PX -0.01107 0.01866 0.06904 -0.01406 -0.02056 144 2PY 0.00202 -0.00108 -0.00555 -0.00402 0.00342 145 2PZ 0.01044 -0.01274 -0.05956 0.01693 0.03113 146 3S -0.00272 -0.01077 -0.03232 0.00200 -0.01442 147 3PX -0.00672 0.01589 0.06101 -0.01356 -0.01715 148 3PY 0.00172 0.00046 -0.00175 -0.00430 0.00672 149 3PZ 0.00936 -0.01030 -0.05504 0.01746 0.03466 150 4XX 0.00006 0.00019 0.00386 -0.00150 -0.00156 151 4YY 0.00010 0.00080 0.00008 0.00087 0.00029 152 4ZZ 0.00052 0.00043 -0.00246 0.00022 0.00223 153 4XY 0.00037 -0.00099 -0.00284 0.00046 0.00026 154 4XZ 0.00015 -0.00072 -0.00115 0.00007 0.00012 155 4YZ -0.00041 0.00062 0.00100 0.00029 -0.00083 156 20 O 1S -0.00021 -0.00117 -0.00063 0.00076 -0.00029 157 2S -0.00032 0.00239 0.00360 -0.00224 -0.00320 158 2PX 0.00166 -0.00955 -0.00372 0.00690 0.00464 159 2PY -0.00019 0.00239 0.00709 -0.00858 -0.00368 160 2PZ 0.00011 0.00385 -0.01338 0.00752 0.00386 161 3S 0.00408 0.00521 -0.00170 -0.00498 0.01808 162 3PX 0.00061 -0.00939 -0.00582 0.00677 -0.00020 163 3PY 0.00061 0.00226 0.00264 -0.00789 0.00126 164 3PZ -0.00071 0.00481 -0.00761 0.00492 -0.00077 165 4XX 0.00018 -0.00071 -0.00062 0.00027 -0.00036 166 4YY -0.00034 -0.00003 0.00058 -0.00013 -0.00124 167 4ZZ -0.00056 0.00036 0.00178 -0.00065 -0.00164 168 4XY -0.00010 -0.00027 0.00017 -0.00011 -0.00031 169 4XZ -0.00003 0.00018 0.00038 -0.00018 -0.00024 170 4YZ 0.00000 0.00000 0.00058 -0.00025 -0.00059 171 21 C 1S 0.00044 0.00015 -0.00281 0.00018 0.00039 172 2S -0.00040 0.00053 0.00701 -0.00144 -0.00097 173 2PX 0.00120 -0.00193 -0.00924 0.00114 0.00166 174 2PY -0.00095 0.00122 0.00770 0.00095 0.00120 175 2PZ -0.00068 0.00152 -0.00178 0.00093 0.00298 176 3S -0.00178 -0.00021 0.01482 -0.00209 0.00005 177 3PX 0.00090 0.00027 -0.00023 -0.00040 0.00147 178 3PY -0.00040 -0.00005 0.00398 -0.00157 0.00000 179 3PZ 0.00033 -0.00024 -0.01291 0.00204 0.00851 180 4XX 0.00056 -0.00046 -0.00293 0.00038 0.00066 181 4YY 0.00015 -0.00017 0.00013 0.00014 0.00029 182 4ZZ -0.00036 0.00055 0.00252 -0.00063 -0.00080 183 4XY -0.00035 0.00077 0.00248 -0.00082 -0.00108 184 4XZ -0.00020 0.00023 0.00059 0.00012 -0.00026 185 4YZ 0.00057 -0.00084 -0.00279 0.00052 0.00104 186 22 H 1S -0.00159 0.00189 0.00964 -0.00219 -0.00323 187 2S -0.00268 0.00304 0.02050 -0.00446 -0.01338 188 23 H 1S 0.00173 -0.00204 -0.01213 0.00177 0.00297 189 2S 0.00252 -0.00265 -0.02558 0.00434 0.00672 36 37 38 39 40 36 3S 0.32272 37 3PX 0.02531 0.11504 38 3PY -0.01330 -0.01386 0.06054 39 3PZ -0.04004 -0.04590 0.02062 0.09827 40 4XX -0.01118 -0.00371 -0.00153 -0.00001 0.00146 41 4YY 0.00387 0.00091 0.00652 -0.00045 -0.00049 42 4ZZ -0.00653 0.00420 -0.00360 0.00022 0.00006 43 4XY 0.00358 -0.00369 0.00091 0.00008 -0.00007 44 4XZ 0.00310 -0.00254 -0.00110 0.00140 -0.00006 45 4YZ -0.00004 0.00007 -0.00192 -0.00389 0.00016 46 4 C 1S -0.00871 0.01082 0.00881 0.00485 -0.00186 47 2S 0.03303 -0.03271 -0.02396 -0.01283 0.00296 48 2PX 0.13970 0.02667 -0.05545 -0.08434 -0.01064 49 2PY 0.04808 -0.05907 -0.00080 -0.03386 0.00491 50 2PZ 0.08646 -0.12159 -0.01967 0.02263 0.00690 51 3S -0.03643 0.00294 -0.01566 0.00461 0.00414 52 3PX 0.02661 0.04577 -0.01737 -0.03435 -0.00713 53 3PY -0.00321 -0.04753 0.00522 -0.00168 0.00295 54 3PZ -0.00422 -0.05852 0.00580 0.03245 0.00632 55 4XX 0.00434 0.00527 -0.00215 -0.00487 -0.00012 56 4YY -0.00313 -0.00041 0.00424 0.00206 -0.00020 57 4ZZ -0.00184 -0.00257 0.00096 0.00456 0.00006 58 4XY 0.00932 -0.00073 -0.00009 -0.00456 -0.00001 59 4XZ 0.00400 -0.00068 -0.00157 0.00057 0.00006 60 4YZ 0.00718 -0.00548 0.00056 0.00153 -0.00041 61 5 H 1S 0.04203 -0.02596 -0.00632 -0.01482 0.00043 62 2S 0.05063 -0.04160 -0.01562 -0.01947 0.00111 63 6 H 1S -0.06019 0.02008 0.01147 0.00833 0.00343 64 2S -0.06071 0.03811 0.01115 0.01504 0.00209 65 7 C 1S -0.00086 0.00318 0.00141 -0.00237 -0.00058 66 2S -0.00774 -0.00646 0.00190 0.00668 0.00122 67 2PX -0.01256 0.01939 0.02070 -0.00326 -0.00603 68 2PY -0.01093 -0.01971 0.00189 0.02327 -0.00218 69 2PZ -0.00501 -0.02568 -0.01223 0.00102 0.00532 70 3S -0.00628 -0.00917 0.00010 -0.00610 0.00381 71 3PX 0.00496 0.01800 0.00708 -0.01248 -0.00394 72 3PY -0.00982 -0.00094 0.00687 0.00236 -0.00250 73 3PZ 0.00353 -0.02424 -0.01103 -0.00464 0.00478 74 4XX -0.00039 -0.00125 -0.00027 0.00064 -0.00005 75 4YY 0.00163 0.00013 -0.00055 -0.00037 0.00006 76 4ZZ -0.00061 0.00027 0.00096 -0.00007 -0.00008 77 4XY -0.00096 -0.00420 0.00153 0.00362 -0.00019 78 4XZ -0.00092 0.00228 0.00100 -0.00179 -0.00005 79 4YZ 0.00269 0.00448 -0.00187 -0.00367 0.00026 80 8 H 1S 0.00981 0.02176 0.00019 -0.01448 0.00009 81 2S 0.01293 0.02652 -0.00076 -0.02279 -0.00086 82 9 C 1S 0.00544 0.00211 0.00316 0.00587 -0.00165 83 2S 0.00344 -0.00219 -0.01065 -0.01096 0.00322 84 2PX -0.01418 -0.07720 0.02374 0.06268 -0.00444 85 2PY 0.00074 0.01453 -0.00336 -0.02343 0.00366 86 2PZ 0.05475 0.07307 -0.03340 -0.06245 0.00395 87 3S 0.01154 0.01171 -0.02106 -0.01139 0.00513 88 3PX -0.01238 -0.04900 0.01955 0.05071 -0.00341 89 3PY 0.00102 0.01235 -0.00151 -0.02027 0.00222 90 3PZ 0.02297 0.05289 -0.01768 -0.03818 0.00302 91 4XX 0.00944 0.00463 -0.00409 -0.00570 -0.00047 92 4YY -0.00338 -0.00138 0.00164 0.00184 0.00005 93 4ZZ -0.00484 -0.00125 0.00265 0.00272 0.00021 94 4XY -0.00025 -0.00193 -0.00215 0.00164 0.00036 95 4XZ -0.00301 -0.00420 0.00127 0.00207 0.00031 96 4YZ 0.00133 0.00316 0.00079 -0.00012 -0.00039 97 10 H 1S -0.02931 -0.02621 0.01052 0.01185 0.00240 98 2S -0.03899 -0.03208 0.01819 0.02575 0.00120 99 11 H 1S 0.11496 0.00549 0.08613 -0.00840 -0.00833 100 2S 0.03229 -0.01117 0.07473 -0.00028 -0.00503 101 12 H 1S 0.00444 0.01167 0.00984 -0.00208 -0.00012 102 2S 0.01396 0.02710 0.00275 -0.00645 -0.00078 103 13 C 1S -0.00214 -0.00405 0.00788 -0.00609 0.00175 104 2S 0.01761 0.01142 -0.01857 0.02444 -0.00419 105 2PX -0.03061 0.00298 0.00056 -0.01881 0.00690 106 2PY 0.03612 0.00795 -0.01335 0.05299 -0.00069 107 2PZ -0.10753 -0.03870 0.01937 -0.09334 0.00575 108 3S 0.00010 0.04019 -0.03008 0.00612 -0.00364 109 3PX -0.00746 0.00121 -0.00235 -0.00999 0.00293 110 3PY 0.01288 0.00358 -0.00563 0.02115 -0.00105 111 3PZ -0.01523 -0.01148 -0.00067 -0.05338 0.00126 112 4XX -0.00482 -0.00384 0.00011 -0.00013 0.00053 113 4YY -0.00179 -0.00120 0.00366 -0.00041 -0.00014 114 4ZZ 0.00898 0.00415 -0.00271 -0.00123 -0.00034 115 4XY -0.00209 0.00125 -0.00070 -0.00110 0.00024 116 4XZ 0.00329 -0.00466 -0.00013 0.00482 0.00015 117 4YZ -0.00584 -0.00151 -0.00301 -0.00417 0.00029 118 14 H 1S -0.02906 -0.01524 -0.00619 0.00031 0.00421 119 2S -0.04723 -0.04534 0.00649 0.01661 0.00580 120 15 H 1S -0.01652 0.00193 -0.00835 -0.02829 -0.00200 121 2S -0.01579 0.01110 -0.00842 -0.04123 -0.00028 122 16 C 1S 0.00336 0.00364 -0.00383 0.00211 0.00042 123 2S -0.00840 -0.00558 0.00858 -0.00725 -0.00119 124 2PX 0.01156 -0.00381 -0.00032 -0.00258 0.00052 125 2PY -0.02823 -0.00875 0.01334 -0.02467 -0.00126 126 2PZ -0.01064 0.01566 0.02773 0.02560 0.00267 127 3S -0.00889 -0.03460 0.02659 0.00688 -0.00152 128 3PX 0.00651 0.00145 -0.00231 -0.00253 0.00028 129 3PY -0.01693 -0.00935 0.01656 -0.01245 -0.00057 130 3PZ -0.00624 0.01047 0.01214 0.01602 0.00117 131 4XX 0.00055 0.00168 0.00079 0.00030 0.00014 132 4YY 0.00074 0.00137 -0.00057 -0.00114 -0.00022 133 4ZZ -0.00052 -0.00200 -0.00059 0.00128 0.00010 134 4XY -0.00080 0.00080 0.00008 -0.00092 0.00018 135 4XZ 0.00023 0.00168 -0.00058 -0.00221 -0.00011 136 4YZ -0.00200 -0.00125 0.00039 -0.00351 0.00005 137 17 H 1S 0.01018 0.00772 0.00435 0.00484 0.00001 138 2S 0.01258 0.02177 0.00186 -0.00013 -0.00082 139 18 H 1S -0.00540 0.00103 0.01107 0.02468 0.00129 140 2S -0.00171 -0.00372 0.00393 0.02825 0.00241 141 19 O 1S -0.00090 -0.00233 0.00433 -0.00491 -0.00005 142 2S 0.01005 0.00345 -0.01251 0.00929 0.00041 143 2PX 0.07193 0.03895 -0.03752 -0.03988 -0.00527 144 2PY -0.04804 0.01903 0.00227 0.02102 0.00033 145 2PZ -0.11645 -0.02469 0.06411 0.05201 0.00324 146 3S -0.00547 0.00405 -0.01134 0.01492 -0.00117 147 3PX 0.05904 0.03386 -0.03131 -0.03323 -0.00291 148 3PY -0.03049 0.01270 0.00113 0.01501 0.00019 149 3PZ -0.08626 -0.02639 0.04830 0.04601 0.00238 150 4XX -0.00036 0.00227 -0.00021 -0.00146 0.00034 151 4YY 0.00330 -0.00139 0.00023 -0.00122 -0.00003 152 4ZZ 0.00057 -0.00196 -0.00014 0.00121 -0.00007 153 4XY -0.00226 -0.00191 0.00108 0.00122 0.00022 154 4XZ 0.00046 -0.00090 -0.00050 0.00012 0.00002 155 4YZ 0.00432 0.00018 -0.00195 -0.00138 -0.00025 156 20 O 1S 0.00647 -0.00011 -0.00381 -0.00054 0.00017 157 2S -0.01563 0.00151 0.00854 -0.00261 -0.00015 158 2PX 0.01470 -0.00898 -0.01877 0.00557 0.00285 159 2PY -0.02238 0.01270 0.00425 -0.00737 0.00031 160 2PZ -0.00665 -0.00425 0.01320 0.01193 -0.00285 161 3S -0.02713 -0.00150 0.01458 0.01566 -0.00205 162 3PX 0.01035 -0.00969 -0.01437 0.00140 0.00300 163 3PY -0.01756 0.00806 0.00374 -0.00183 0.00018 164 3PZ -0.00442 0.00039 0.01118 0.00557 -0.00244 165 4XX -0.00039 -0.00075 -0.00023 -0.00011 0.00029 166 4YY -0.00027 0.00064 -0.00002 -0.00131 0.00008 167 4ZZ 0.00161 0.00159 -0.00074 -0.00141 -0.00007 168 4XY 0.00093 -0.00002 -0.00075 -0.00017 0.00011 169 4XZ -0.00036 0.00054 0.00019 -0.00018 -0.00003 170 4YZ 0.00032 0.00030 0.00001 -0.00036 0.00002 171 21 C 1S -0.00579 -0.00103 0.00212 0.00104 0.00013 172 2S 0.00760 0.00142 -0.00107 -0.00496 0.00008 173 2PX -0.01629 0.00061 0.00338 0.01175 0.00038 174 2PY 0.01418 -0.00120 0.00190 -0.00545 -0.00082 175 2PZ 0.00996 -0.00157 -0.00731 0.00442 -0.00090 176 3S 0.00723 0.00449 -0.00144 -0.00638 0.00027 177 3PX 0.00049 0.00192 -0.00296 0.00308 -0.00012 178 3PY -0.00280 0.00138 0.00213 -0.00174 -0.00014 179 3PZ -0.01024 -0.00561 0.00604 0.01067 -0.00062 180 4XX -0.00437 -0.00127 0.00265 0.00168 0.00014 181 4YY -0.00071 0.00036 0.00013 0.00045 -0.00004 182 4ZZ 0.00509 0.00081 -0.00296 -0.00203 -0.00009 183 4XY 0.00034 0.00199 -0.00067 -0.00125 -0.00017 184 4XZ 0.00165 -0.00001 -0.00046 -0.00099 -0.00008 185 4YZ -0.00503 -0.00127 0.00164 0.00197 0.00029 186 22 H 1S 0.02178 0.00242 -0.01275 -0.00650 -0.00040 187 2S 0.03691 0.00757 -0.02339 -0.01671 -0.00013 188 23 H 1S -0.01994 -0.00325 0.01059 0.00977 0.00043 189 2S -0.03347 -0.00906 0.01923 0.01743 0.00014 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00074 0.00145 43 4XY 0.00026 -0.00042 0.00050 44 4XZ -0.00036 0.00005 0.00012 0.00080 45 4YZ -0.00013 -0.00001 0.00024 0.00007 0.00069 46 4 C 1S 0.00158 0.00015 -0.00327 -0.00427 -0.00304 47 2S -0.00334 -0.00111 0.00654 0.00795 0.00597 48 2PX -0.00176 0.00205 0.00343 0.00377 0.00838 49 2PY -0.01209 0.00119 -0.00312 0.00649 -0.00172 50 2PZ -0.00134 -0.01315 0.00810 0.00041 0.00160 51 3S -0.00597 0.00238 0.00372 0.00650 0.00418 52 3PX -0.00102 0.00481 -0.00047 0.00184 0.00310 53 3PY -0.00321 -0.00096 0.00000 0.00309 0.00025 54 3PZ -0.00070 -0.00674 0.00249 -0.00092 -0.00117 55 4XX -0.00029 0.00026 -0.00035 -0.00016 0.00002 56 4YY 0.00092 -0.00037 0.00017 -0.00025 -0.00004 57 4ZZ -0.00040 0.00024 -0.00025 0.00009 -0.00045 58 4XY 0.00024 -0.00059 0.00030 -0.00014 0.00013 59 4XZ -0.00056 0.00016 0.00001 0.00046 -0.00005 60 4YZ 0.00026 -0.00036 0.00031 0.00012 0.00013 61 5 H 1S -0.00256 0.00005 -0.00097 0.00023 -0.00057 62 2S -0.00382 -0.00042 -0.00057 0.00106 -0.00007 63 6 H 1S -0.00521 0.00582 -0.00375 0.00364 -0.00228 64 2S -0.00498 0.00636 -0.00552 0.00135 -0.00403 65 7 C 1S -0.00021 0.00075 0.00041 0.00035 -0.00024 66 2S 0.00063 -0.00127 -0.00058 -0.00042 0.00020 67 2PX 0.00052 0.00316 0.00187 0.00341 -0.00078 68 2PY 0.00155 -0.00055 -0.00100 0.00122 0.00070 69 2PZ -0.00030 -0.00260 -0.00133 -0.00270 0.00064 70 3S 0.00230 -0.00391 -0.00034 -0.00204 0.00082 71 3PX 0.00040 0.00183 0.00103 0.00162 -0.00009 72 3PY 0.00160 0.00042 0.00009 0.00081 0.00049 73 3PZ -0.00030 -0.00268 -0.00057 -0.00212 0.00062 74 4XX -0.00002 0.00004 0.00003 0.00001 0.00003 75 4YY -0.00001 -0.00007 -0.00004 -0.00006 0.00002 76 4ZZ -0.00003 0.00011 0.00010 0.00009 -0.00010 77 4XY 0.00014 -0.00008 0.00015 0.00029 -0.00008 78 4XZ -0.00004 0.00014 0.00006 -0.00002 0.00000 79 4YZ -0.00008 -0.00008 -0.00014 -0.00020 0.00006 80 8 H 1S -0.00041 0.00042 0.00030 -0.00018 -0.00028 81 2S -0.00052 0.00119 0.00027 0.00003 -0.00007 82 9 C 1S 0.00035 -0.00054 0.00040 0.00139 -0.00024 83 2S -0.00180 -0.00004 -0.00128 -0.00354 0.00079 84 2PX 0.00248 -0.00108 0.00355 0.00704 -0.00196 85 2PY -0.00290 0.00121 0.00074 -0.00351 -0.00064 86 2PZ -0.00056 -0.00173 -0.00300 -0.00289 0.00185 87 3S -0.00438 0.00028 -0.00229 -0.00464 -0.00003 88 3PX 0.00191 -0.00067 0.00197 0.00471 -0.00193 89 3PY 0.00015 -0.00086 0.00018 -0.00263 0.00024 90 3PZ -0.00113 -0.00040 -0.00239 -0.00305 0.00037 91 4XX 0.00000 0.00012 0.00002 0.00027 0.00016 92 4YY 0.00018 -0.00011 0.00001 -0.00007 -0.00004 93 4ZZ -0.00007 0.00006 0.00004 -0.00002 -0.00016 94 4XY -0.00013 -0.00017 -0.00003 -0.00001 -0.00001 95 4XZ -0.00002 -0.00012 0.00013 0.00000 -0.00002 96 4YZ 0.00020 0.00003 0.00004 0.00028 0.00000 97 10 H 1S -0.00187 0.00094 0.00061 -0.00261 -0.00069 98 2S -0.00107 0.00101 0.00062 -0.00082 -0.00129 99 11 H 1S 0.01644 -0.00988 0.00314 -0.00187 -0.00182 100 2S 0.01564 -0.00879 0.00287 -0.00273 -0.00120 101 12 H 1S 0.00080 -0.00011 0.00063 -0.00025 -0.00041 102 2S 0.00150 -0.00034 0.00074 -0.00070 -0.00058 103 13 C 1S 0.00159 -0.00514 0.00142 -0.00201 0.00344 104 2S -0.00338 0.00882 -0.00264 0.00372 -0.00674 105 2PX 0.00075 -0.00550 -0.00085 0.00936 0.00319 106 2PY -0.00958 0.00785 0.00037 0.00271 0.00445 107 2PZ 0.00332 0.00085 0.00417 -0.00370 0.00869 108 3S -0.00665 0.01156 -0.00426 0.00372 -0.00655 109 3PX 0.00048 -0.00248 -0.00053 0.00452 0.00142 110 3PY -0.00358 0.00397 -0.00018 0.00107 0.00191 111 3PZ 0.00223 0.00000 0.00232 -0.00130 0.00442 112 4XX -0.00030 0.00006 0.00018 0.00030 0.00042 113 4YY 0.00086 -0.00056 0.00003 -0.00018 -0.00021 114 4ZZ -0.00041 0.00028 -0.00004 -0.00017 0.00012 115 4XY -0.00003 -0.00010 -0.00007 0.00036 0.00012 116 4XZ -0.00015 -0.00050 0.00015 0.00069 -0.00012 117 4YZ -0.00031 0.00034 0.00002 -0.00003 0.00031 118 14 H 1S -0.00293 0.00124 -0.00001 0.00737 0.00220 119 2S -0.00214 -0.00211 0.00169 0.00627 0.00321 120 15 H 1S -0.00252 0.00812 0.00085 -0.00434 0.00160 121 2S -0.00181 0.00540 0.00071 -0.00556 0.00299 122 16 C 1S -0.00147 0.00049 0.00025 0.00002 0.00114 123 2S 0.00324 -0.00116 -0.00058 -0.00015 -0.00205 124 2PX -0.00055 0.00008 -0.00009 -0.00099 0.00042 125 2PY 0.00825 -0.00399 -0.00134 -0.00095 -0.00745 126 2PZ -0.00096 -0.00004 0.00051 -0.00083 0.00102 127 3S 0.00537 -0.00303 -0.00020 -0.00004 -0.00256 128 3PX -0.00064 0.00022 -0.00026 -0.00073 0.00022 129 3PY 0.00562 -0.00317 -0.00004 -0.00108 -0.00319 130 3PZ 0.00009 -0.00050 0.00015 -0.00081 0.00056 131 4XX -0.00023 0.00007 0.00005 -0.00006 0.00022 132 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 133 4ZZ -0.00010 -0.00005 0.00001 0.00002 0.00022 134 4XY 0.00002 -0.00016 -0.00002 0.00031 0.00008 135 4XZ -0.00004 0.00006 0.00001 0.00000 -0.00002 136 4YZ 0.00018 -0.00001 0.00014 -0.00009 0.00020 137 17 H 1S -0.00150 0.00116 0.00008 -0.00098 0.00102 138 2S -0.00214 0.00228 0.00024 -0.00119 0.00088 139 18 H 1S -0.00101 -0.00009 0.00009 0.00074 0.00098 140 2S -0.00205 -0.00035 -0.00016 0.00102 0.00107 141 19 O 1S 0.00023 0.00028 -0.00006 -0.00016 -0.00004 142 2S -0.00057 -0.00073 0.00024 0.00033 0.00003 143 2PX 0.00063 0.00150 -0.00124 0.00001 0.00016 144 2PY -0.00012 0.00008 -0.00006 -0.00037 -0.00016 145 2PZ 0.00033 0.00018 0.00018 -0.00184 -0.00029 146 3S 0.00000 0.00002 0.00066 0.00129 0.00089 147 3PX 0.00013 0.00065 -0.00116 -0.00046 0.00004 148 3PY -0.00012 0.00003 -0.00016 -0.00013 -0.00027 149 3PZ 0.00031 -0.00019 0.00042 -0.00087 -0.00061 150 4XX -0.00012 -0.00005 -0.00011 -0.00028 0.00001 151 4YY 0.00005 -0.00008 0.00002 -0.00002 -0.00002 152 4ZZ -0.00003 -0.00002 0.00007 0.00009 -0.00007 153 4XY -0.00001 -0.00009 0.00002 0.00003 0.00003 154 4XZ -0.00004 0.00000 0.00003 -0.00008 0.00001 155 4YZ 0.00005 -0.00001 0.00002 0.00018 0.00002 156 20 O 1S -0.00010 -0.00031 -0.00006 -0.00004 0.00004 157 2S 0.00015 0.00063 0.00016 -0.00011 -0.00001 158 2PX -0.00027 -0.00266 -0.00116 -0.00162 0.00050 159 2PY -0.00054 0.00067 0.00047 -0.00052 -0.00006 160 2PZ 0.00099 0.00150 0.00068 0.00202 -0.00048 161 3S 0.00017 0.00190 -0.00007 0.00078 -0.00020 162 3PX -0.00024 -0.00241 -0.00086 -0.00155 0.00046 163 3PY -0.00053 0.00060 0.00034 -0.00030 -0.00009 164 3PZ 0.00075 0.00124 0.00066 0.00167 -0.00041 165 4XX -0.00002 -0.00014 -0.00003 -0.00010 0.00000 166 4YY -0.00001 -0.00003 0.00003 -0.00005 0.00001 167 4ZZ -0.00002 0.00003 0.00001 0.00002 0.00000 168 4XY -0.00004 -0.00007 -0.00002 -0.00008 0.00002 169 4XZ 0.00001 0.00002 0.00001 0.00002 -0.00001 170 4YZ -0.00001 0.00003 0.00000 -0.00002 -0.00002 171 21 C 1S 0.00012 0.00005 0.00008 0.00021 0.00008 172 2S -0.00016 0.00015 -0.00004 -0.00079 -0.00012 173 2PX -0.00010 -0.00035 -0.00011 0.00051 0.00001 174 2PY 0.00010 0.00049 -0.00030 -0.00036 0.00000 175 2PZ 0.00043 0.00006 0.00016 0.00021 -0.00018 176 3S -0.00001 0.00017 -0.00013 -0.00132 -0.00020 177 3PX -0.00018 -0.00007 -0.00017 -0.00004 0.00010 178 3PY -0.00011 0.00037 -0.00012 -0.00020 0.00001 179 3PZ 0.00031 0.00029 0.00032 0.00023 -0.00035 180 4XX -0.00002 0.00001 0.00006 0.00009 -0.00003 181 4YY 0.00002 0.00002 -0.00004 -0.00004 0.00000 182 4ZZ -0.00001 -0.00005 -0.00002 0.00000 0.00001 183 4XY 0.00001 0.00011 0.00001 0.00003 -0.00001 184 4XZ 0.00003 0.00000 0.00001 0.00001 0.00001 185 4YZ -0.00003 -0.00010 0.00002 -0.00009 0.00001 186 22 H 1S 0.00004 -0.00012 -0.00005 -0.00015 0.00005 187 2S -0.00013 -0.00056 -0.00041 0.00007 0.00041 188 23 H 1S -0.00014 0.00002 0.00017 0.00033 -0.00009 189 2S 0.00011 0.00023 0.00051 0.00110 -0.00023 46 47 48 49 50 46 4 C 1S 2.05281 47 2S -0.06114 0.32263 48 2PX 0.00067 0.00484 0.37622 49 2PY -0.00017 -0.00180 -0.00121 0.41167 50 2PZ 0.00044 0.00530 0.02992 0.00111 0.38739 51 3S -0.16363 0.24871 -0.02207 -0.00961 -0.03216 52 3PX 0.00325 -0.01735 0.17607 -0.00816 -0.07826 53 3PY -0.00302 0.01633 -0.00841 0.13863 0.02031 54 3PZ 0.00458 -0.01533 -0.07004 0.00489 0.17803 55 4XX -0.01469 -0.00848 0.00597 0.00664 -0.00355 56 4YY -0.01702 -0.00295 -0.00400 -0.01230 -0.00068 57 4ZZ -0.01550 -0.00633 -0.00557 0.00920 -0.00125 58 4XY 0.00121 -0.00186 0.00520 0.00006 0.01186 59 4XZ -0.00467 0.00968 -0.00103 0.00950 -0.00183 60 4YZ 0.00186 -0.00316 0.01100 -0.00161 0.00881 61 5 H 1S 0.01233 -0.02542 0.01709 0.04217 0.01388 62 2S 0.01533 -0.02620 0.03439 0.08471 0.03909 63 6 H 1S -0.06071 0.11257 -0.14345 0.13249 -0.17737 64 2S -0.01403 0.02578 -0.13427 0.11942 -0.16921 65 7 C 1S -0.00121 0.00224 0.01343 -0.00314 -0.00938 66 2S 0.00129 -0.00315 -0.02799 0.00532 0.02131 67 2PX -0.00529 0.01226 0.08203 -0.01666 -0.06123 68 2PY 0.00060 -0.00088 0.00702 -0.00307 -0.01119 69 2PZ 0.00285 -0.00690 -0.06464 0.01095 0.04880 70 3S 0.00734 -0.01229 -0.06695 0.01400 0.04956 71 3PX -0.00222 0.00901 0.06100 -0.01043 -0.04058 72 3PY 0.00211 -0.00248 0.03119 -0.00152 -0.02734 73 3PZ 0.00398 -0.00410 -0.05274 0.01629 0.05185 74 4XX -0.00019 0.00018 0.00160 0.00005 -0.00079 75 4YY -0.00003 0.00017 -0.00100 -0.00026 0.00091 76 4ZZ -0.00034 0.00050 0.00149 0.00004 -0.00062 77 4XY -0.00008 0.00077 0.00070 0.00030 0.00060 78 4XZ -0.00023 0.00034 0.00178 -0.00061 -0.00130 79 4YZ 0.00024 -0.00067 -0.00188 0.00041 0.00060 80 8 H 1S 0.00030 -0.00027 0.00339 0.00131 -0.00178 81 2S 0.00056 0.00035 0.02844 0.00214 -0.01956 82 9 C 1S -0.00247 0.00390 0.01079 0.00026 -0.00437 83 2S 0.00406 -0.00799 -0.02542 -0.00107 0.01091 84 2PX -0.00644 0.02263 0.02887 -0.00090 -0.00093 85 2PY 0.00207 -0.00526 -0.01532 -0.00126 0.00988 86 2PZ 0.00277 -0.00599 -0.00693 0.00234 -0.01183 87 3S 0.00567 -0.01491 -0.06337 -0.00047 0.03639 88 3PX -0.00798 0.01054 0.00788 -0.00185 0.00070 89 3PY 0.00434 -0.00908 -0.02280 -0.00282 0.01582 90 3PZ 0.00218 -0.01290 -0.03203 0.00402 -0.00689 91 4XX -0.00108 0.00173 0.00807 0.00030 -0.00437 92 4YY 0.00005 -0.00075 -0.00341 -0.00024 0.00154 93 4ZZ -0.00020 -0.00025 -0.00146 -0.00029 0.00025 94 4XY -0.00014 0.00029 -0.00410 0.00084 0.00402 95 4XZ -0.00051 0.00110 -0.00235 0.00044 0.00209 96 4YZ -0.00041 0.00067 0.00565 -0.00084 -0.00503 97 10 H 1S 0.00195 -0.00598 -0.03036 0.00077 0.02256 98 2S 0.00052 -0.00295 -0.02563 0.00562 0.00817 99 11 H 1S 0.01191 -0.02361 -0.02311 -0.03639 -0.01352 100 2S 0.01299 -0.02257 -0.04389 -0.07214 -0.00919 101 12 H 1S -0.00869 0.01886 0.00137 -0.03545 0.00185 102 2S -0.01239 0.02564 0.00849 -0.07003 0.00348 103 13 C 1S -0.00300 0.00560 0.00463 0.00161 0.01212 104 2S 0.00630 -0.01496 -0.01224 -0.00607 -0.03006 105 2PX -0.00821 0.02137 0.00172 0.01047 0.03101 106 2PY 0.00158 -0.00394 -0.00268 0.00397 -0.00726 107 2PZ -0.01168 0.03070 0.04494 0.00694 0.02367 108 3S 0.00719 -0.01550 -0.00296 0.01223 -0.07679 109 3PX -0.00448 0.00884 0.00095 0.00721 0.01247 110 3PY 0.00384 -0.00839 -0.00368 0.00415 -0.02192 111 3PZ -0.00785 0.01806 0.04039 -0.00947 0.01979 112 4XX -0.00121 0.00244 -0.00005 0.00207 0.00509 113 4YY 0.00061 -0.00141 -0.00260 -0.00166 -0.00212 114 4ZZ -0.00031 0.00014 0.00511 0.00111 -0.00086 115 4XY -0.00020 0.00064 0.00119 -0.00023 -0.00024 116 4XZ -0.00131 0.00290 -0.00042 0.00295 0.00897 117 4YZ -0.00047 0.00128 0.00367 0.00169 0.00026 118 14 H 1S -0.00763 0.01921 0.00663 0.01485 0.03093 119 2S -0.01107 0.02879 0.00430 0.02108 0.07123 120 15 H 1S 0.00170 -0.00357 0.02391 -0.00269 -0.02744 121 2S 0.00164 -0.00427 0.01970 0.00094 -0.02209 122 16 C 1S -0.00257 0.00476 -0.00007 -0.00369 0.00690 123 2S 0.00458 -0.00827 0.00434 0.00676 -0.01712 124 2PX -0.00190 0.00428 -0.00992 -0.00742 0.01202 125 2PY 0.00373 -0.00822 -0.02698 -0.01139 -0.00328 126 2PZ -0.00739 0.01106 -0.01637 -0.02289 0.02528 127 3S 0.01322 -0.02241 -0.01053 0.02945 -0.01861 128 3PX -0.00115 0.00179 -0.00284 -0.00156 0.00393 129 3PY 0.00337 -0.00707 -0.02423 -0.00828 0.00267 130 3PZ -0.00484 0.00682 -0.01227 -0.02357 0.01114 131 4XX -0.00032 0.00038 -0.00045 0.00009 0.00093 132 4YY -0.00014 0.00031 0.00078 -0.00193 -0.00189 133 4ZZ 0.00031 -0.00054 -0.00010 0.00206 0.00073 134 4XY -0.00008 0.00039 0.00045 0.00105 0.00046 135 4XZ 0.00016 -0.00034 0.00093 0.00085 -0.00059 136 4YZ -0.00024 0.00092 0.00142 0.00007 -0.00001 137 17 H 1S -0.00055 0.00017 -0.00014 -0.00254 0.00077 138 2S -0.00082 -0.00032 0.00256 -0.00696 -0.00625 139 18 H 1S -0.00115 0.00108 -0.00303 0.00056 0.00695 140 2S -0.00181 0.00204 -0.01674 0.00439 0.02173 141 19 O 1S 0.00052 -0.00202 -0.00350 -0.00093 0.00061 142 2S -0.00190 0.00463 0.00392 0.00301 0.00151 143 2PX 0.00397 -0.01587 -0.00888 -0.00284 -0.00944 144 2PY -0.00091 -0.00375 -0.00008 0.00134 0.00069 145 2PZ -0.00009 0.00012 -0.00215 -0.00146 0.00865 146 3S -0.00039 0.01151 0.03969 0.00330 -0.01490 147 3PX 0.00275 -0.01329 -0.01523 0.00002 -0.00300 148 3PY -0.00105 -0.00295 -0.00387 0.00041 0.00129 149 3PZ -0.00116 0.00086 -0.00654 -0.00071 0.00991 150 4XX 0.00002 -0.00078 -0.00221 0.00013 0.00088 151 4YY -0.00031 0.00001 -0.00128 0.00017 0.00116 152 4ZZ -0.00038 0.00005 -0.00087 0.00064 0.00156 153 4XY -0.00007 0.00077 0.00048 0.00026 0.00047 154 4XZ 0.00014 0.00012 0.00005 0.00000 0.00025 155 4YZ 0.00002 0.00031 0.00143 -0.00017 -0.00103 156 20 O 1S 0.00008 0.00040 -0.00321 0.00044 0.00289 157 2S 0.00022 -0.00139 0.00582 -0.00009 -0.00443 158 2PX 0.00257 -0.00626 -0.04661 0.00754 0.03400 159 2PY -0.00134 -0.00020 0.00316 -0.00219 -0.00068 160 2PZ -0.00131 0.00360 0.03081 -0.00294 -0.02142 161 3S -0.00155 -0.00178 0.02321 -0.00516 -0.02644 162 3PX 0.00267 -0.00526 -0.04329 0.00922 0.03509 163 3PY -0.00133 0.00032 0.00290 -0.00125 -0.00075 164 3PZ -0.00125 0.00378 0.02758 -0.00262 -0.01874 165 4XX 0.00020 -0.00021 -0.00302 0.00081 0.00285 166 4YY 0.00010 -0.00004 -0.00051 0.00014 0.00092 167 4ZZ 0.00020 -0.00016 0.00121 0.00022 -0.00084 168 4XY 0.00008 -0.00015 -0.00130 0.00021 0.00124 169 4XZ 0.00000 0.00000 0.00049 -0.00007 -0.00042 170 4YZ 0.00005 -0.00012 -0.00006 0.00018 0.00001 171 21 C 1S -0.00042 0.00056 0.00206 0.00099 -0.00039 172 2S 0.00096 -0.00225 -0.00629 -0.00078 0.00210 173 2PX -0.00107 0.00266 0.00582 0.00134 -0.00229 174 2PY 0.00163 -0.00252 0.00002 -0.00253 -0.00480 175 2PZ 0.00023 0.00003 0.00655 -0.00066 -0.00835 176 3S 0.00170 -0.00310 -0.01026 -0.00741 0.00091 177 3PX 0.00050 -0.00093 0.00025 0.00262 -0.00253 178 3PY 0.00066 -0.00163 0.00009 -0.00125 -0.00158 179 3PZ -0.00063 0.00160 0.00954 -0.00083 -0.00781 180 4XX -0.00027 0.00081 0.00170 0.00020 -0.00046 181 4YY 0.00015 -0.00054 -0.00083 0.00007 0.00035 182 4ZZ 0.00006 -0.00027 -0.00088 0.00010 0.00006 183 4XY -0.00001 -0.00032 0.00117 -0.00028 -0.00141 184 4XZ -0.00001 0.00008 0.00033 -0.00027 -0.00043 185 4YZ -0.00009 0.00010 -0.00137 0.00032 0.00176 186 22 H 1S 0.00060 -0.00123 -0.00331 -0.00014 -0.00035 187 2S 0.00074 -0.00223 -0.00889 0.00377 0.00546 188 23 H 1S -0.00114 0.00323 0.00736 0.00013 -0.00204 189 2S -0.00252 0.00658 0.01865 -0.00029 -0.00621 51 52 53 54 55 51 3S 0.25678 52 3PX -0.00060 0.11434 53 3PY -0.00375 -0.01397 0.06133 54 3PZ -0.01303 -0.07223 0.01169 0.10701 55 4XX -0.00535 0.00359 0.00030 -0.00245 0.00089 56 4YY -0.00282 -0.00132 -0.00283 0.00069 -0.00026 57 4ZZ -0.00294 -0.00167 0.00273 0.00091 0.00023 58 4XY -0.00410 -0.00106 -0.00036 0.00384 0.00017 59 4XZ 0.00848 -0.00039 0.00284 -0.00094 -0.00003 60 4YZ -0.00631 0.00274 0.00067 0.00135 -0.00009 61 5 H 1S -0.06008 -0.00550 0.01941 -0.00269 0.00076 62 2S -0.06804 -0.00750 0.03693 0.00218 0.00172 63 6 H 1S 0.11844 -0.03326 0.04153 -0.05505 -0.00083 64 2S 0.05628 -0.02184 0.02837 -0.04603 0.00143 65 7 C 1S 0.00423 0.01004 -0.00362 -0.00703 -0.00026 66 2S 0.00142 -0.01760 0.00506 0.01760 0.00026 67 2PX 0.04834 0.08064 -0.02198 -0.04699 -0.00165 68 2PY 0.00377 0.00941 0.00219 -0.01215 -0.00117 69 2PZ -0.02744 -0.05975 0.00940 0.04318 0.00051 70 3S -0.02786 -0.05168 0.01992 0.03778 0.00051 71 3PX 0.02088 0.05047 -0.01293 -0.03665 -0.00034 72 3PY 0.00011 0.02737 0.00274 -0.02167 -0.00048 73 3PZ -0.03141 -0.05480 0.01461 0.03661 0.00039 74 4XX -0.00086 0.00075 0.00037 0.00029 -0.00007 75 4YY -0.00061 -0.00139 -0.00020 -0.00005 0.00004 76 4ZZ 0.00142 0.00156 -0.00023 -0.00089 -0.00004 77 4XY -0.00013 0.00058 0.00129 -0.00034 -0.00032 78 4XZ 0.00303 0.00236 -0.00151 -0.00052 0.00006 79 4YZ -0.00106 -0.00175 -0.00033 0.00089 0.00033 80 8 H 1S 0.00445 0.00437 -0.00208 -0.00215 0.00109 81 2S 0.00379 0.02079 -0.00451 -0.01783 0.00137 82 9 C 1S 0.01016 0.01209 0.00300 -0.00439 -0.00076 83 2S -0.02320 -0.02816 -0.00302 0.00769 0.00112 84 2PX -0.00177 0.02430 0.01863 -0.02028 -0.00710 85 2PY -0.01370 -0.01778 -0.00553 0.01513 0.00106 86 2PZ -0.01942 -0.01838 -0.00925 -0.00316 0.00564 87 3S -0.00924 -0.05250 -0.01638 0.03306 0.00255 88 3PX 0.00685 0.01425 0.01012 -0.00567 -0.00455 89 3PY -0.01460 -0.01936 -0.00092 0.01516 0.00097 90 3PZ -0.00470 -0.02136 -0.01162 0.00896 0.00404 91 4XX -0.00152 0.00382 -0.00109 -0.00488 0.00029 92 4YY 0.00114 -0.00124 0.00034 0.00195 -0.00010 93 4ZZ 0.00144 0.00008 0.00045 0.00116 -0.00015 94 4XY -0.00160 -0.00391 0.00159 0.00269 -0.00006 95 4XZ -0.00121 -0.00223 0.00157 0.00115 -0.00029 96 4YZ 0.00211 0.00510 -0.00031 -0.00391 0.00000 97 10 H 1S -0.00672 -0.02243 0.00117 0.02155 -0.00106 98 2S 0.00152 -0.01165 0.00589 0.01470 -0.00190 99 11 H 1S -0.06221 -0.01727 -0.00538 -0.00751 -0.00162 100 2S -0.05664 -0.02680 -0.00838 -0.00033 -0.00336 101 12 H 1S 0.05548 0.00095 -0.03132 0.00050 -0.00039 102 2S 0.06322 0.00467 -0.04719 -0.00122 -0.00029 103 13 C 1S 0.00530 0.00017 0.00381 0.00918 -0.00043 104 2S -0.00811 0.00288 -0.00834 -0.01800 0.00033 105 2PX 0.02621 -0.00626 0.02648 0.02733 -0.00013 106 2PY 0.00981 0.00896 0.00601 -0.00250 0.00023 107 2PZ -0.00228 0.00254 0.03111 -0.00535 -0.00105 108 3S 0.01495 0.02185 -0.01664 -0.04076 0.00230 109 3PX 0.00588 -0.00421 0.01379 0.01034 0.00008 110 3PY -0.01046 0.00546 0.00610 -0.01122 0.00015 111 3PZ -0.00924 0.00447 0.00848 -0.00611 -0.00002 112 4XX 0.00178 -0.00129 0.00285 0.00258 -0.00017 113 4YY -0.00261 -0.00108 -0.00003 -0.00047 -0.00016 114 4ZZ 0.00042 0.00256 -0.00169 -0.00163 0.00036 115 4XY 0.00112 0.00077 0.00090 0.00026 0.00003 116 4XZ 0.00250 -0.00171 0.00211 0.00482 -0.00028 117 4YZ -0.00107 0.00097 0.00183 -0.00150 0.00006 118 14 H 1S 0.01806 -0.00329 0.02719 0.01765 -0.00084 119 2S 0.02607 -0.01108 0.03693 0.04029 -0.00258 120 15 H 1S -0.01513 0.01269 -0.00278 -0.02965 0.00091 121 2S -0.01591 0.00768 -0.00267 -0.02329 0.00176 122 16 C 1S 0.01065 -0.00080 -0.00348 0.00461 0.00005 123 2S -0.02110 0.00313 0.00637 -0.01234 -0.00012 124 2PX 0.01037 -0.00926 -0.01595 0.00415 0.00037 125 2PY -0.01843 -0.01839 -0.00763 0.00350 -0.00090 126 2PZ 0.07921 0.00120 -0.02542 0.04072 -0.00047 127 3S -0.05522 -0.00750 0.02600 -0.01088 -0.00130 128 3PX 0.00629 -0.00309 -0.00817 0.00190 0.00050 129 3PY -0.01621 -0.01524 -0.00134 0.00528 -0.00099 130 3PZ 0.03885 -0.00173 -0.01606 0.02190 -0.00037 131 4XX 0.00339 0.00055 -0.00108 0.00126 0.00006 132 4YY 0.00115 0.00065 -0.00177 -0.00157 0.00003 133 4ZZ -0.00282 -0.00071 0.00240 0.00056 -0.00003 134 4XY 0.00081 0.00029 0.00118 0.00067 0.00002 135 4XZ -0.00034 0.00123 -0.00038 -0.00106 0.00008 136 4YZ -0.00124 -0.00014 0.00087 -0.00143 -0.00003 137 17 H 1S 0.01827 0.00492 -0.01328 0.00152 0.00054 138 2S 0.02675 0.01269 -0.02039 -0.00407 0.00084 139 18 H 1S 0.02278 0.00287 0.00352 0.01715 -0.00044 140 2S 0.02051 -0.00991 0.00586 0.02721 -0.00034 141 19 O 1S 0.00046 -0.00124 -0.00510 0.00199 0.00022 142 2S -0.00835 -0.00284 0.01133 -0.00352 -0.00048 143 2PX -0.01518 -0.00670 -0.02167 -0.00873 0.00331 144 2PY 0.05034 0.02108 0.00454 0.01442 -0.00011 145 2PZ 0.05350 0.01886 0.01412 0.02413 -0.00194 146 3S 0.00581 0.02441 0.01793 -0.02020 -0.00092 147 3PX -0.01445 -0.01225 -0.01649 -0.00241 0.00284 148 3PY 0.03368 0.01196 0.00198 0.01121 -0.00005 149 3PZ 0.03735 0.01086 0.01242 0.01935 -0.00217 150 4XX 0.00005 -0.00167 -0.00037 0.00149 0.00019 151 4YY -0.00285 -0.00203 -0.00047 0.00019 0.00001 152 4ZZ -0.00034 -0.00072 0.00026 0.00089 -0.00011 153 4XY 0.00001 0.00000 0.00088 0.00005 -0.00012 154 4XZ -0.00114 -0.00050 0.00015 -0.00025 -0.00005 155 4YZ -0.00180 0.00033 -0.00047 -0.00179 0.00000 156 20 O 1S -0.00680 -0.00439 0.00254 0.00089 -0.00001 157 2S 0.01603 0.00921 -0.00653 0.00038 0.00014 158 2PX -0.03375 -0.04770 0.01547 0.02848 0.00055 159 2PY 0.02510 0.01520 -0.00651 0.01240 0.00006 160 2PZ 0.01800 0.02903 -0.00157 -0.02857 -0.00080 161 3S 0.02764 0.02815 -0.00834 -0.01346 -0.00044 162 3PX -0.02840 -0.04370 0.01320 0.02812 0.00051 163 3PY 0.02021 0.01177 -0.00432 0.00870 -0.00005 164 3PZ 0.01718 0.02630 -0.00310 -0.02363 -0.00058 165 4XX -0.00092 -0.00276 0.00079 0.00208 0.00003 166 4YY 0.00041 -0.00014 -0.00029 0.00111 0.00003 167 4ZZ -0.00047 0.00078 -0.00023 -0.00085 0.00008 168 4XY -0.00143 -0.00174 0.00057 0.00089 0.00004 169 4XZ 0.00073 0.00072 -0.00021 -0.00009 0.00001 170 4YZ -0.00015 -0.00016 -0.00001 -0.00038 0.00004 171 21 C 1S 0.00372 0.00286 0.00063 -0.00010 -0.00015 172 2S -0.00763 -0.00630 -0.00237 0.00235 0.00038 173 2PX 0.01492 0.00775 0.00548 -0.00128 -0.00047 174 2PY -0.01447 -0.00481 -0.00391 -0.00645 0.00041 175 2PZ -0.00502 0.00512 -0.00099 -0.00887 -0.00023 176 3S -0.00884 -0.00888 -0.00509 0.00284 0.00050 177 3PX 0.00096 0.00087 0.00211 -0.00158 0.00004 178 3PY 0.00166 0.00117 -0.00244 0.00052 0.00018 179 3PZ 0.00607 0.01066 0.00092 -0.00697 -0.00069 180 4XX 0.00256 0.00195 0.00058 -0.00028 -0.00015 181 4YY 0.00038 -0.00040 0.00018 0.00047 0.00005 182 4ZZ -0.00299 -0.00154 -0.00059 -0.00027 0.00009 183 4XY 0.00190 0.00185 -0.00113 -0.00075 0.00007 184 4XZ -0.00113 -0.00010 -0.00045 -0.00045 0.00001 185 4YZ 0.00212 -0.00027 0.00093 0.00247 -0.00010 186 22 H 1S -0.01313 -0.00599 -0.00278 -0.00212 0.00037 187 2S -0.02052 -0.01444 -0.00247 0.00186 0.00102 188 23 H 1S 0.01400 0.00896 0.00350 -0.00087 -0.00060 189 2S 0.02367 0.02007 0.00498 -0.00507 -0.00128 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00012 0.00083 58 4XY -0.00001 -0.00026 0.00099 59 4XZ -0.00046 0.00020 -0.00021 0.00070 60 4YZ 0.00013 -0.00001 0.00045 -0.00026 0.00115 61 5 H 1S 0.00188 0.00086 0.00559 -0.00007 0.00684 62 2S -0.00141 0.00184 0.00598 0.00042 0.00741 63 6 H 1S -0.00368 0.00382 -0.00860 0.00843 -0.01055 64 2S -0.00327 0.00509 -0.00841 0.00612 -0.01029 65 7 C 1S -0.00007 -0.00015 -0.00016 0.00019 0.00013 66 2S 0.00010 0.00022 0.00047 -0.00028 -0.00029 67 2PX 0.00083 0.00070 -0.00005 0.00097 0.00034 68 2PY 0.00088 0.00024 -0.00086 -0.00046 0.00121 69 2PZ -0.00015 -0.00057 -0.00072 -0.00033 0.00031 70 3S 0.00094 -0.00097 0.00221 -0.00136 -0.00107 71 3PX 0.00020 -0.00005 0.00073 0.00043 0.00008 72 3PY 0.00101 -0.00015 -0.00041 -0.00034 0.00099 73 3PZ -0.00032 -0.00046 0.00078 -0.00056 0.00043 74 4XX 0.00006 -0.00002 -0.00029 0.00003 0.00020 75 4YY -0.00003 -0.00001 0.00013 -0.00004 -0.00006 76 4ZZ -0.00002 0.00007 0.00008 0.00005 -0.00001 77 4XY 0.00014 0.00017 -0.00015 0.00000 0.00031 78 4XZ -0.00002 -0.00004 0.00013 0.00003 -0.00013 79 4YZ -0.00013 -0.00016 0.00022 0.00001 -0.00034 80 8 H 1S -0.00057 -0.00013 0.00142 0.00012 -0.00138 81 2S -0.00071 -0.00027 0.00157 0.00021 -0.00096 82 9 C 1S 0.00017 -0.00029 -0.00024 0.00045 0.00083 83 2S -0.00047 0.00014 0.00056 -0.00114 -0.00128 84 2PX 0.00345 0.00343 -0.00301 0.00059 0.00508 85 2PY -0.00086 0.00003 0.00034 -0.00017 -0.00133 86 2PZ -0.00174 -0.00311 0.00276 0.00061 -0.00436 87 3S -0.00245 0.00025 0.00121 -0.00040 -0.00316 88 3PX 0.00216 0.00244 -0.00254 0.00059 0.00333 89 3PY 0.00022 -0.00100 0.00148 -0.00078 -0.00134 90 3PZ -0.00156 -0.00162 0.00154 0.00043 -0.00420 91 4XX -0.00015 -0.00028 0.00010 0.00012 -0.00009 92 4YY 0.00011 0.00002 0.00000 -0.00007 0.00002 93 4ZZ 0.00007 0.00021 -0.00012 0.00003 0.00005 94 4XY -0.00003 0.00003 -0.00007 0.00003 0.00003 95 4XZ 0.00016 0.00017 -0.00011 -0.00004 0.00013 96 4YZ 0.00008 -0.00003 0.00003 0.00008 0.00003 97 10 H 1S -0.00003 0.00134 -0.00069 -0.00089 0.00039 98 2S 0.00040 0.00200 -0.00194 -0.00025 0.00107 99 11 H 1S 0.00781 -0.00248 0.00411 -0.00313 0.00324 100 2S 0.00862 -0.00299 0.00228 -0.00471 0.00247 101 12 H 1S -0.00130 -0.00074 0.00159 -0.00027 0.00095 102 2S -0.00121 -0.00173 0.00224 -0.00049 0.00047 103 13 C 1S 0.00075 -0.00151 0.00087 -0.00071 0.00021 104 2S -0.00153 0.00288 -0.00183 0.00155 -0.00059 105 2PX 0.00127 -0.00378 0.00115 -0.00123 -0.00008 106 2PY -0.00122 0.00202 -0.00249 0.00120 0.00027 107 2PZ 0.00369 -0.00715 0.00425 -0.00609 0.00041 108 3S -0.00397 0.00337 -0.00244 0.00262 -0.00291 109 3PX 0.00061 -0.00175 0.00045 -0.00052 -0.00004 110 3PY 0.00005 0.00091 -0.00187 0.00024 -0.00020 111 3PZ 0.00167 -0.00436 0.00299 -0.00300 0.00075 112 4XX 0.00007 -0.00014 0.00008 -0.00013 0.00011 113 4YY 0.00035 -0.00005 0.00001 -0.00018 0.00009 114 4ZZ -0.00034 0.00003 0.00009 0.00023 -0.00004 115 4XY -0.00001 -0.00014 0.00001 -0.00004 -0.00002 116 4XZ -0.00009 0.00019 0.00002 0.00025 0.00032 117 4YZ -0.00012 -0.00018 0.00008 -0.00012 -0.00006 118 14 H 1S 0.00034 -0.00159 0.00034 -0.00071 0.00078 119 2S 0.00081 -0.00110 0.00078 -0.00077 0.00268 120 15 H 1S -0.00021 -0.00072 0.00055 -0.00140 -0.00080 121 2S -0.00024 -0.00162 0.00130 -0.00157 -0.00160 122 16 C 1S -0.00022 -0.00037 -0.00004 0.00011 -0.00025 123 2S 0.00041 0.00057 0.00034 -0.00023 0.00077 124 2PX 0.00062 -0.00081 0.00021 -0.00007 -0.00113 125 2PY 0.00187 -0.00044 0.00037 -0.00072 -0.00087 126 2PZ 0.00049 -0.00075 -0.00148 0.00007 -0.00026 127 3S 0.00203 0.00174 -0.00004 -0.00076 0.00318 128 3PX -0.00005 -0.00035 0.00004 0.00016 -0.00059 129 3PY 0.00212 -0.00059 0.00041 -0.00101 -0.00072 130 3PZ 0.00056 -0.00067 -0.00152 -0.00003 -0.00044 131 4XX 0.00001 -0.00005 0.00002 0.00003 -0.00019 132 4YY -0.00009 0.00000 0.00009 0.00001 0.00001 133 4ZZ 0.00003 0.00004 -0.00020 -0.00001 0.00010 134 4XY -0.00002 -0.00009 0.00008 -0.00002 0.00000 135 4XZ 0.00005 -0.00005 0.00009 0.00004 -0.00036 136 4YZ 0.00008 -0.00019 0.00027 -0.00019 0.00005 137 17 H 1S 0.00014 -0.00007 -0.00021 0.00034 -0.00121 138 2S 0.00002 -0.00014 -0.00003 0.00057 -0.00300 139 18 H 1S -0.00031 0.00065 -0.00137 0.00029 0.00142 140 2S -0.00066 0.00068 -0.00146 0.00047 0.00124 141 19 O 1S -0.00008 -0.00013 0.00004 -0.00008 -0.00026 142 2S 0.00020 0.00050 -0.00010 0.00009 0.00043 143 2PX -0.00213 -0.00294 0.00181 -0.00039 -0.00284 144 2PY -0.00038 -0.00046 0.00005 0.00050 0.00037 145 2PZ 0.00121 0.00256 -0.00134 -0.00024 0.00246 146 3S 0.00033 0.00020 -0.00029 0.00009 0.00175 147 3PX -0.00170 -0.00220 0.00160 -0.00015 -0.00269 148 3PY -0.00032 -0.00024 -0.00005 0.00039 0.00016 149 3PZ 0.00125 0.00235 -0.00129 -0.00010 0.00217 150 4XX -0.00007 -0.00004 0.00010 0.00000 -0.00019 151 4YY 0.00003 0.00003 0.00003 -0.00002 -0.00004 152 4ZZ 0.00000 0.00006 -0.00006 0.00002 0.00009 153 4XY 0.00008 0.00010 -0.00006 0.00001 0.00010 154 4XZ 0.00001 0.00004 -0.00002 -0.00003 0.00003 155 4YZ 0.00001 -0.00008 0.00002 0.00000 -0.00002 156 20 O 1S -0.00004 -0.00001 0.00015 -0.00005 -0.00001 157 2S 0.00002 -0.00013 -0.00016 0.00009 -0.00012 158 2PX -0.00054 -0.00076 -0.00014 -0.00057 0.00042 159 2PY -0.00028 -0.00034 0.00009 0.00037 -0.00015 160 2PZ 0.00036 0.00076 0.00041 -0.00006 0.00012 161 3S 0.00028 0.00054 -0.00178 0.00028 0.00064 162 3PX -0.00044 -0.00061 0.00022 -0.00049 0.00019 163 3PY -0.00023 -0.00007 -0.00013 0.00034 -0.00002 164 3PZ 0.00026 0.00055 0.00062 0.00004 -0.00006 165 4XX -0.00002 -0.00001 0.00006 -0.00002 -0.00003 166 4YY -0.00002 -0.00005 0.00008 0.00000 -0.00005 167 4ZZ -0.00003 -0.00004 0.00008 0.00001 -0.00009 168 4XY -0.00004 -0.00003 0.00002 -0.00002 0.00002 169 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 170 4YZ -0.00003 0.00000 0.00006 -0.00001 -0.00006 171 21 C 1S -0.00002 -0.00006 -0.00009 0.00010 0.00010 172 2S -0.00018 0.00000 0.00022 -0.00013 -0.00032 173 2PX 0.00036 0.00026 -0.00020 0.00030 0.00046 174 2PY 0.00003 0.00019 0.00000 -0.00033 -0.00039 175 2PZ 0.00007 0.00005 -0.00030 0.00018 0.00025 176 3S -0.00020 -0.00018 0.00025 -0.00025 -0.00045 177 3PX -0.00005 0.00008 -0.00009 0.00015 0.00010 178 3PY -0.00008 -0.00003 -0.00002 -0.00011 -0.00014 179 3PZ 0.00031 0.00070 -0.00039 0.00019 0.00055 180 4XX 0.00010 0.00015 -0.00005 0.00004 0.00009 181 4YY -0.00004 -0.00002 0.00002 -0.00004 -0.00001 182 4ZZ -0.00006 -0.00011 0.00002 0.00001 -0.00008 183 4XY -0.00005 -0.00009 0.00006 0.00003 -0.00010 184 4XZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 185 4YZ 0.00004 0.00005 -0.00007 0.00001 0.00014 186 22 H 1S -0.00022 -0.00044 0.00008 0.00002 -0.00032 187 2S -0.00054 -0.00122 0.00036 -0.00003 -0.00076 188 23 H 1S 0.00045 0.00057 -0.00019 0.00017 0.00046 189 2S 0.00082 0.00101 -0.00050 0.00026 0.00098 61 62 63 64 65 61 5 H 1S 0.21682 62 2S 0.17850 0.17044 63 6 H 1S -0.02224 -0.02621 0.21682 64 2S -0.02621 -0.03351 0.17848 0.17040 65 7 C 1S -0.00034 -0.00222 -0.00030 0.00032 2.05308 66 2S 0.00040 0.00164 0.00055 -0.00027 -0.06287 67 2PX -0.00757 -0.02110 -0.00192 0.00127 0.01220 68 2PY -0.00084 -0.00701 -0.00092 -0.00431 -0.00376 69 2PZ 0.01011 0.01372 0.00190 0.00147 0.01530 70 3S 0.00521 0.01390 -0.00214 -0.00609 -0.18250 71 3PX -0.00207 -0.00777 -0.00391 -0.00367 0.01804 72 3PY 0.00341 0.00053 -0.00241 -0.00363 -0.00866 73 3PZ 0.01569 0.02349 -0.00309 -0.00692 -0.00179 74 4XX 0.00007 -0.00017 0.00003 0.00034 -0.01179 75 4YY 0.00001 0.00004 -0.00020 -0.00052 -0.01783 76 4ZZ 0.00024 0.00048 -0.00010 -0.00019 -0.01475 77 4XY -0.00013 0.00029 -0.00053 -0.00129 -0.00063 78 4XZ 0.00008 -0.00074 0.00001 0.00041 -0.00318 79 4YZ -0.00016 0.00007 0.00061 0.00103 -0.00409 80 8 H 1S -0.00184 0.00091 0.00079 0.00199 -0.06853 81 2S 0.00541 0.00662 -0.00055 0.00025 -0.02082 82 9 C 1S -0.00031 0.00030 -0.00035 -0.00222 0.01946 83 2S 0.00056 -0.00024 0.00041 0.00165 -0.04185 84 2PX -0.00191 0.00124 -0.00755 -0.02102 0.01187 85 2PY 0.00091 0.00426 0.00082 0.00703 0.07995 86 2PZ 0.00188 0.00151 0.01009 0.01361 -0.00817 87 3S -0.00206 -0.00597 0.00528 0.01395 0.00444 88 3PX -0.00391 -0.00370 -0.00206 -0.00771 0.00315 89 3PY 0.00239 0.00362 -0.00351 -0.00067 -0.00218 90 3PZ -0.00307 -0.00685 0.01568 0.02341 -0.00317 91 4XX 0.00003 0.00034 0.00006 -0.00018 0.00335 92 4YY -0.00020 -0.00051 0.00001 0.00004 -0.00650 93 4ZZ -0.00010 -0.00020 0.00025 0.00049 0.00324 94 4XY 0.00054 0.00129 0.00012 -0.00029 -0.00006 95 4XZ 0.00001 0.00042 0.00008 -0.00075 0.00133 96 4YZ -0.00061 -0.00105 0.00016 -0.00007 -0.00095 97 10 H 1S 0.00081 0.00201 -0.00184 0.00095 0.01584 98 2S -0.00052 0.00029 0.00545 0.00670 0.02040 99 11 H 1S -0.00964 -0.01854 -0.02200 -0.02601 -0.00213 100 2S -0.01978 -0.02644 -0.02787 -0.03418 -0.00399 101 12 H 1S -0.02201 -0.02601 -0.00965 -0.01856 0.00501 102 2S -0.02787 -0.03418 -0.01980 -0.02649 0.00456 103 13 C 1S -0.00079 -0.00011 -0.00686 -0.00862 -0.00163 104 2S 0.00113 -0.00107 0.01512 0.02058 0.00392 105 2PX 0.00022 0.00400 -0.00996 -0.02455 -0.00047 106 2PY -0.00117 -0.00092 0.01085 0.01649 -0.00146 107 2PZ -0.00254 0.00656 -0.03279 -0.06468 -0.00540 108 3S 0.00317 -0.00163 0.04072 0.04797 0.00605 109 3PX 0.00142 0.00408 -0.00345 -0.01047 -0.00257 110 3PY 0.00077 0.00133 0.01167 0.01459 0.00138 111 3PZ -0.00105 0.00479 -0.02866 -0.04377 -0.00199 112 4XX 0.00043 0.00114 -0.00124 -0.00278 -0.00022 113 4YY -0.00012 -0.00042 0.00002 -0.00024 -0.00001 114 4ZZ 0.00021 0.00010 -0.00010 0.00105 0.00015 115 4XY 0.00015 0.00064 -0.00036 -0.00086 0.00010 116 4XZ 0.00059 0.00127 -0.00153 -0.00196 0.00015 117 4YZ 0.00111 0.00261 -0.00075 -0.00189 -0.00021 118 14 H 1S 0.00338 0.01027 -0.00883 -0.02250 -0.00034 119 2S 0.00714 0.01760 -0.02195 -0.03843 -0.00256 120 15 H 1S -0.00049 0.00120 -0.00045 -0.00397 -0.00111 121 2S 0.00039 0.00203 -0.00033 -0.00263 -0.00329 122 16 C 1S -0.00687 -0.00864 -0.00079 -0.00011 -0.00165 123 2S 0.01514 0.02059 0.00112 -0.00108 0.00184 124 2PX -0.01002 -0.02467 0.00021 0.00400 0.00287 125 2PY -0.01075 -0.01626 0.00117 0.00088 0.00055 126 2PZ -0.03282 -0.06474 -0.00253 0.00657 -0.00236 127 3S 0.04076 0.04803 0.00322 -0.00155 0.00332 128 3PX -0.00353 -0.01057 0.00140 0.00406 0.00584 129 3PY -0.01158 -0.01445 -0.00078 -0.00136 0.00264 130 3PZ -0.02870 -0.04382 -0.00108 0.00475 -0.00411 131 4XX -0.00124 -0.00279 0.00043 0.00113 -0.00046 132 4YY 0.00001 -0.00025 -0.00012 -0.00041 -0.00003 133 4ZZ -0.00009 0.00106 0.00020 0.00009 -0.00090 134 4XY 0.00036 0.00087 -0.00015 -0.00064 -0.00010 135 4XZ -0.00153 -0.00195 0.00059 0.00126 0.00080 136 4YZ 0.00076 0.00189 -0.00111 -0.00262 0.00001 137 17 H 1S -0.00882 -0.02251 0.00337 0.01025 0.00243 138 2S -0.02194 -0.03846 0.00712 0.01756 0.00265 139 18 H 1S -0.00047 -0.00399 -0.00048 0.00122 -0.00310 140 2S -0.00036 -0.00265 0.00041 0.00207 -0.00276 141 19 O 1S -0.00015 -0.00104 0.00024 0.00191 -0.00170 142 2S 0.00015 0.00264 0.00002 -0.00377 0.00688 143 2PX 0.00082 -0.00145 0.00440 0.01268 -0.01128 144 2PY -0.00004 -0.00518 0.00050 0.00300 -0.02310 145 2PZ -0.00271 -0.00707 -0.00585 -0.00486 0.00021 146 3S 0.00296 0.00655 -0.00454 -0.01268 -0.00348 147 3PX -0.00004 -0.00194 0.00540 0.01231 -0.00843 148 3PY -0.00046 -0.00417 0.00131 0.00351 -0.01444 149 3PZ -0.00219 -0.00523 -0.00404 -0.00428 0.00110 150 4XX -0.00008 -0.00026 0.00036 0.00082 0.00026 151 4YY -0.00016 0.00006 -0.00004 0.00000 0.00137 152 4ZZ 0.00005 0.00021 -0.00013 -0.00011 0.00094 153 4XY 0.00012 0.00024 -0.00021 -0.00069 -0.00075 154 4XZ 0.00005 0.00016 -0.00015 -0.00027 0.00001 155 4YZ -0.00001 0.00006 -0.00002 -0.00027 -0.00085 156 20 O 1S 0.00024 0.00191 -0.00015 -0.00104 0.00441 157 2S 0.00002 -0.00375 0.00015 0.00263 -0.00854 158 2PX 0.00441 0.01273 0.00084 -0.00145 0.05347 159 2PY -0.00048 -0.00300 0.00005 0.00521 -0.02662 160 2PZ -0.00587 -0.00498 -0.00272 -0.00702 0.03342 161 3S -0.00453 -0.01266 0.00296 0.00655 0.01971 162 3PX 0.00541 0.01237 -0.00002 -0.00194 0.02332 163 3PY -0.00129 -0.00351 0.00047 0.00420 -0.01938 164 3PZ -0.00406 -0.00438 -0.00220 -0.00519 0.01435 165 4XX 0.00036 0.00082 -0.00008 -0.00026 -0.00354 166 4YY -0.00004 0.00000 -0.00016 0.00006 -0.00155 167 4ZZ -0.00013 -0.00012 0.00005 0.00021 -0.00134 168 4XY 0.00021 0.00069 -0.00012 -0.00024 0.00431 169 4XZ -0.00015 -0.00027 0.00005 0.00016 -0.00484 170 4YZ 0.00002 0.00027 0.00001 -0.00006 0.00279 171 21 C 1S 0.00004 -0.00022 0.00004 -0.00022 -0.00286 172 2S 0.00037 0.00170 0.00037 0.00171 0.00551 173 2PX 0.00002 -0.00242 0.00001 -0.00242 -0.01075 174 2PY -0.00033 -0.00175 0.00032 0.00175 -0.00154 175 2PZ 0.00137 0.00097 0.00137 0.00096 -0.00790 176 3S -0.00012 0.00158 -0.00012 0.00158 0.00917 177 3PX 0.00160 0.00109 0.00160 0.00108 -0.00767 178 3PY 0.00012 -0.00132 -0.00012 0.00133 -0.00141 179 3PZ 0.00007 -0.00066 0.00006 -0.00065 -0.00600 180 4XX -0.00018 -0.00048 -0.00018 -0.00047 -0.00117 181 4YY -0.00003 0.00007 -0.00003 0.00007 0.00193 182 4ZZ 0.00037 0.00052 0.00036 0.00051 -0.00105 183 4XY -0.00020 -0.00056 0.00020 0.00055 -0.00082 184 4XZ 0.00001 0.00006 0.00001 0.00006 0.00009 185 4YZ 0.00022 0.00023 -0.00022 -0.00023 -0.00005 186 22 H 1S 0.00144 0.00214 0.00144 0.00212 -0.00335 187 2S 0.00222 0.00312 0.00222 0.00308 -0.00355 188 23 H 1S -0.00109 -0.00270 -0.00109 -0.00268 -0.00384 189 2S -0.00264 -0.00528 -0.00264 -0.00525 -0.00334 66 67 68 69 70 66 2S 0.33274 67 2PX -0.01739 0.34249 68 2PY 0.01191 0.03445 0.42484 69 2PZ -0.02933 -0.02622 0.03335 0.38153 70 3S 0.28140 -0.10211 -0.01662 -0.01928 0.32907 71 3PX -0.03502 0.16263 0.02869 -0.07941 -0.06607 72 3PY 0.00455 0.04646 0.11581 -0.01852 0.00405 73 3PZ -0.01483 -0.08400 -0.00923 0.17274 0.02094 74 4XX -0.01278 0.01049 -0.00661 0.01238 -0.01156 75 4YY 0.00090 -0.00639 0.01081 -0.00725 0.00186 76 4ZZ -0.00576 -0.00134 -0.01203 -0.00266 -0.00441 77 4XY 0.00128 -0.00335 0.00293 -0.01006 0.00207 78 4XZ 0.00738 0.01275 -0.00829 0.00496 0.00173 79 4YZ 0.00843 -0.01121 -0.00852 -0.01037 0.01345 80 8 H 1S 0.13603 -0.06430 -0.17692 -0.18663 0.14124 81 2S 0.04576 -0.03246 -0.14011 -0.16017 0.05177 82 9 C 1S -0.04185 0.01193 -0.07988 -0.00856 0.00449 83 2S 0.07829 -0.02256 0.16548 0.01303 0.03066 84 2PX -0.02246 0.13932 0.01339 -0.08232 -0.06011 85 2PY -0.16562 -0.01324 -0.31505 0.03376 -0.13745 86 2PZ 0.01224 -0.08229 -0.03527 0.11031 0.06654 87 3S 0.03069 -0.06041 0.13715 0.06744 -0.02459 88 3PX -0.00204 0.07697 0.01209 -0.03716 -0.02876 89 3PY -0.01585 -0.02449 -0.09671 0.01981 0.01932 90 3PZ 0.01445 -0.05484 -0.03578 0.07880 0.04026 91 4XX -0.00792 0.00044 -0.01282 -0.00107 -0.00497 92 4YY 0.01154 0.00053 0.00793 0.00124 0.01063 93 4ZZ -0.00763 0.00159 -0.01034 -0.00333 -0.00808 94 4XY 0.00035 -0.01189 -0.00434 0.00404 0.00620 95 4XZ -0.00298 0.00036 -0.00383 -0.00036 -0.00368 96 4YZ 0.00189 0.00492 -0.00023 -0.01424 0.00379 97 10 H 1S -0.03399 0.00134 -0.04273 0.00677 -0.06446 98 2S -0.03837 0.01777 -0.06074 0.01595 -0.06535 99 11 H 1S 0.00350 0.00408 0.01151 -0.00400 0.02483 100 2S 0.00653 -0.00508 0.02204 0.00628 0.03439 101 12 H 1S -0.00904 0.01922 0.01716 -0.00409 -0.03388 102 2S -0.00595 0.02955 0.02371 -0.01469 -0.03719 103 13 C 1S 0.00283 -0.00762 0.00023 0.00725 0.00802 104 2S -0.00515 0.01593 0.00167 -0.01450 -0.02608 105 2PX 0.00014 -0.00894 -0.00325 0.00566 0.00689 106 2PY 0.00169 -0.01073 -0.00474 0.00871 0.00598 107 2PZ 0.00695 -0.02406 0.00199 0.01942 0.05486 108 3S -0.01062 0.04496 -0.01366 -0.03699 -0.05205 109 3PX 0.00155 -0.01677 -0.00260 0.00564 0.00685 110 3PY -0.00209 -0.00887 -0.00198 0.01049 0.00394 111 3PZ 0.00236 -0.02032 0.00125 0.01461 0.02704 112 4XX 0.00045 -0.00135 0.00025 0.00121 0.00191 113 4YY 0.00000 0.00089 0.00114 -0.00078 0.00053 114 4ZZ -0.00013 -0.00055 -0.00130 0.00068 -0.00068 115 4XY 0.00001 -0.00051 -0.00052 0.00031 0.00005 116 4XZ -0.00012 0.00111 0.00047 -0.00095 -0.00172 117 4YZ -0.00011 -0.00047 -0.00036 0.00016 0.00187 118 14 H 1S 0.00050 -0.00533 -0.00054 0.00394 0.00627 119 2S 0.00510 -0.00061 0.00826 0.00392 0.01511 120 15 H 1S 0.00056 -0.00434 -0.00214 0.00274 0.01572 121 2S 0.00321 -0.01808 -0.00699 0.01135 0.02839 122 16 C 1S 0.00243 -0.00586 -0.00087 0.00609 0.00488 123 2S -0.00647 0.01459 0.00284 -0.01912 0.00010 124 2PX -0.00759 0.01483 0.00315 -0.01325 -0.00753 125 2PY 0.00139 0.00248 0.00405 0.00212 -0.01108 126 2PZ 0.01262 -0.02116 0.00083 0.02398 -0.01949 127 3S -0.00881 0.01005 -0.00567 -0.00593 0.00963 128 3PX -0.00585 0.01371 0.00728 0.00549 -0.00582 129 3PY -0.00095 -0.00639 0.00531 0.00772 -0.00065 130 3PZ 0.00853 -0.00662 0.00227 0.01766 -0.00384 131 4XX 0.00059 0.00161 -0.00001 -0.00172 -0.00020 132 4YY -0.00036 0.00259 0.00098 -0.00268 -0.00232 133 4ZZ 0.00062 -0.00546 -0.00142 0.00479 0.00271 134 4XY 0.00040 -0.00006 0.00009 0.00000 0.00039 135 4XZ -0.00172 0.00600 0.00092 -0.00695 -0.00119 136 4YZ -0.00028 0.00085 0.00032 -0.00091 0.00146 137 17 H 1S -0.00533 0.01913 0.00272 -0.02193 -0.00920 138 2S -0.00610 0.01972 0.00524 -0.04724 -0.01813 139 18 H 1S 0.00855 -0.02860 -0.00463 0.02874 0.00049 140 2S 0.01111 -0.05415 -0.00824 0.05647 0.00642 141 19 O 1S 0.00532 0.00450 0.00146 0.00850 -0.02091 142 2S -0.01585 -0.01401 -0.01563 -0.01514 0.04332 143 2PX 0.02508 -0.06110 0.03312 0.03714 0.05121 144 2PY 0.05555 0.02361 0.05505 0.01533 0.12316 145 2PZ 0.00169 0.03610 0.04740 -0.04981 -0.01912 146 3S -0.00639 -0.01621 0.02778 -0.06712 0.07282 147 3PX 0.01940 -0.05371 0.01915 0.04047 0.04116 148 3PY 0.03835 0.01757 0.03835 0.01600 0.08176 149 3PZ -0.00074 0.03428 0.03696 -0.04186 -0.01958 150 4XX -0.00003 -0.00308 -0.00381 0.00441 0.00100 151 4YY -0.00222 -0.00103 -0.00244 0.00137 -0.00652 152 4ZZ -0.00098 0.00183 -0.00239 0.00014 -0.00172 153 4XY 0.00160 0.00269 0.00545 -0.00042 -0.00092 154 4XZ 0.00002 0.00105 0.00123 0.00015 -0.00037 155 4YZ 0.00185 0.00175 0.00417 0.00011 0.00063 156 20 O 1S -0.00607 -0.02847 0.00717 -0.02255 0.03803 157 2S 0.00926 0.06321 -0.02722 0.05290 -0.09413 158 2PX -0.11539 -0.17405 0.10229 -0.17479 -0.03572 159 2PY 0.05438 0.10083 -0.03244 0.06935 0.06644 160 2PZ -0.06338 -0.17945 0.06482 -0.08362 -0.06663 161 3S -0.02999 0.06684 0.04138 0.04163 -0.16159 162 3PX -0.05694 -0.11092 0.05513 -0.08181 -0.00102 163 3PY 0.04017 0.07255 -0.02511 0.05193 0.04615 164 3PZ -0.02650 -0.08920 0.03627 -0.05831 -0.03825 165 4XX 0.00548 -0.00644 -0.00752 0.00692 0.00722 166 4YY 0.00157 0.00415 -0.00065 0.00358 0.00303 167 4ZZ 0.00110 0.00185 -0.00510 -0.00888 0.00319 168 4XY -0.00855 -0.00882 -0.00296 -0.00991 -0.00472 169 4XZ 0.00792 0.00429 -0.00346 -0.00102 0.00512 170 4YZ -0.00509 -0.01113 -0.00355 -0.00221 -0.00373 171 21 C 1S 0.00527 0.00857 0.00962 0.00327 0.00622 172 2S -0.01466 -0.02219 -0.03009 -0.00704 -0.00848 173 2PX 0.02713 0.02420 0.01858 0.02251 0.03894 174 2PY 0.00322 0.03580 -0.01894 0.03845 -0.01688 175 2PZ 0.01969 0.03163 0.01818 0.00455 0.03282 176 3S -0.01114 -0.03640 -0.04920 -0.01059 0.00491 177 3PX 0.01352 0.01043 0.01850 0.01606 0.01858 178 3PY 0.00367 0.03136 -0.00057 0.03308 -0.00775 179 3PZ 0.01159 0.02425 0.01697 -0.00483 0.00391 180 4XX 0.00291 0.00674 -0.00177 0.00522 -0.00077 181 4YY -0.00431 -0.00950 0.00462 -0.00667 -0.00356 182 4ZZ 0.00196 0.00519 -0.00182 0.00334 0.00368 183 4XY 0.00192 0.00032 0.00095 0.00273 0.00093 184 4XZ 0.00008 0.00371 0.00017 0.00218 -0.00218 185 4YZ 0.00006 0.00359 0.00215 -0.00098 0.00002 186 22 H 1S 0.00712 0.01370 -0.00476 0.00977 0.02134 187 2S 0.00661 0.01016 -0.00005 0.02423 0.02863 188 23 H 1S 0.01012 0.01751 -0.00519 0.01065 0.00619 189 2S 0.01013 0.03697 0.00499 -0.00065 -0.00748 71 72 73 74 75 71 3PX 0.10167 72 3PY 0.02844 0.05234 73 3PZ -0.06445 -0.02395 0.10259 74 4XX 0.00265 -0.00137 0.00385 0.00283 75 4YY -0.00012 0.00109 -0.00150 -0.00092 0.00121 76 4ZZ -0.00103 -0.00183 -0.00151 -0.00043 -0.00023 77 4XY -0.00044 0.00252 -0.00360 -0.00064 0.00014 78 4XZ 0.00272 -0.00090 -0.00124 0.00026 -0.00074 79 4YZ -0.00365 -0.00193 -0.00119 -0.00069 0.00015 80 8 H 1S -0.01571 -0.03912 -0.06368 -0.01051 0.00068 81 2S 0.00636 -0.02542 -0.05872 -0.00782 0.00039 82 9 C 1S 0.00323 0.00228 -0.00319 0.00334 -0.00650 83 2S -0.00217 0.01566 0.01459 -0.00791 0.01154 84 2PX 0.07700 0.02454 -0.05478 0.00043 0.00055 85 2PY -0.01194 -0.09660 0.03525 0.01281 -0.00791 86 2PZ -0.03714 -0.02029 0.07881 -0.00100 0.00112 87 3S -0.02905 -0.01963 0.04049 -0.00498 0.01066 88 3PX 0.03154 0.01681 -0.03469 0.00090 -0.00164 89 3PY -0.01675 -0.02382 0.02154 0.00322 -0.00295 90 3PZ -0.03475 -0.02168 0.04846 0.00049 -0.00089 91 4XX 0.00093 -0.00320 0.00048 0.00057 -0.00030 92 4YY -0.00168 0.00293 -0.00083 -0.00030 -0.00002 93 4ZZ 0.00175 -0.00222 -0.00155 0.00023 -0.00029 94 4XY -0.00661 -0.00175 0.00466 -0.00013 0.00011 95 4XZ 0.00085 -0.00145 0.00129 0.00003 0.00020 96 4YZ 0.00513 0.00336 -0.00744 -0.00053 0.00017 97 10 H 1S -0.00542 -0.02859 0.00461 0.00319 0.00013 98 2S -0.00321 -0.02281 0.00252 0.00454 -0.00302 99 11 H 1S 0.00358 0.01372 -0.00176 -0.00019 0.00019 100 2S -0.00297 0.01745 0.00611 0.00019 0.00012 101 12 H 1S 0.01559 -0.00666 -0.00780 0.00020 0.00147 102 2S 0.02074 -0.00647 -0.01657 -0.00124 0.00224 103 13 C 1S -0.00444 -0.00039 0.00573 0.00002 -0.00009 104 2S 0.00683 -0.00278 -0.01615 0.00012 0.00010 105 2PX -0.01387 -0.00975 0.00702 -0.00015 -0.00035 106 2PY -0.01447 -0.00615 0.00183 0.00063 -0.00079 107 2PZ -0.00774 0.01257 0.02843 -0.00043 0.00066 108 3S 0.02579 -0.00849 -0.03329 -0.00071 0.00019 109 3PX -0.01265 -0.00652 0.00749 -0.00061 0.00015 110 3PY -0.00947 -0.00034 0.00449 0.00059 -0.00068 111 3PZ -0.00776 0.00281 0.01811 -0.00042 0.00073 112 4XX -0.00126 -0.00021 0.00145 0.00000 0.00000 113 4YY 0.00072 0.00113 -0.00035 0.00007 -0.00001 114 4ZZ 0.00002 -0.00072 0.00002 0.00004 0.00000 115 4XY -0.00098 -0.00057 0.00032 -0.00006 -0.00001 116 4XZ -0.00035 -0.00062 -0.00074 0.00007 -0.00007 117 4YZ 0.00063 0.00080 0.00096 0.00001 -0.00002 118 14 H 1S -0.01091 -0.00532 0.00525 0.00014 -0.00033 119 2S -0.00997 0.00188 0.00600 0.00087 -0.00082 120 15 H 1S 0.00495 0.00757 0.00474 -0.00011 0.00037 121 2S 0.00008 0.00559 0.01317 -0.00025 0.00040 122 16 C 1S -0.00518 -0.00185 0.00682 -0.00059 0.00007 123 2S 0.01674 0.01205 -0.00825 0.00046 -0.00044 124 2PX 0.02349 0.00651 -0.01181 0.00114 -0.00011 125 2PY 0.00147 -0.00004 -0.00044 -0.00008 0.00061 126 2PZ -0.03705 -0.02647 0.00347 0.00039 0.00111 127 3S 0.00927 0.01674 0.00302 0.00243 -0.00193 128 3PX 0.01285 0.00517 -0.00184 0.00189 -0.00060 129 3PY -0.00418 0.00204 0.00397 -0.00122 0.00044 130 3PZ -0.01573 -0.01224 0.00421 0.00314 -0.00011 131 4XX 0.00070 -0.00026 -0.00158 -0.00016 0.00005 132 4YY 0.00185 0.00005 -0.00194 -0.00008 0.00012 133 4ZZ -0.00365 -0.00076 0.00351 0.00028 -0.00012 134 4XY -0.00076 -0.00047 0.00019 -0.00009 0.00002 135 4XZ 0.00547 0.00194 -0.00418 -0.00013 0.00005 136 4YZ 0.00163 0.00107 0.00018 -0.00011 0.00004 137 17 H 1S 0.01938 0.00550 -0.01793 -0.00026 0.00007 138 2S 0.02288 0.00427 -0.03317 -0.00472 0.00179 139 18 H 1S -0.03475 -0.01501 0.01565 0.00072 -0.00016 140 2S -0.05280 -0.02262 0.03271 0.00059 -0.00023 141 19 O 1S -0.00014 -0.01009 -0.00034 0.00008 -0.00110 142 2S -0.00050 0.01705 0.00565 0.00015 0.00171 143 2PX -0.05259 -0.00475 0.01412 0.00183 -0.00286 144 2PY -0.01709 0.06506 -0.02393 0.00105 -0.00508 145 2PZ 0.03396 0.03700 -0.04138 -0.00140 -0.00216 146 3S 0.00584 0.05144 -0.02521 -0.00281 0.00275 147 3PX -0.04439 -0.00784 0.01922 0.00099 -0.00135 148 3PY -0.01221 0.04286 -0.01361 0.00126 -0.00387 149 3PZ 0.02807 0.02804 -0.03338 -0.00098 -0.00100 150 4XX -0.00154 -0.00211 0.00296 -0.00008 0.00010 151 4YY 0.00010 -0.00345 0.00205 0.00013 0.00005 152 4ZZ 0.00020 -0.00134 -0.00035 0.00032 -0.00010 153 4XY 0.00255 0.00147 -0.00006 -0.00033 0.00039 154 4XZ 0.00089 -0.00015 0.00045 -0.00004 0.00026 155 4YZ 0.00064 0.00049 0.00008 -0.00012 0.00028 156 20 O 1S 0.00246 0.01032 0.01025 -0.00380 0.00173 157 2S -0.01030 -0.02199 -0.02387 0.00964 -0.00383 158 2PX -0.03093 0.01266 -0.03231 0.00929 0.00788 159 2PY -0.00298 0.04638 0.00317 0.01156 -0.01642 160 2PZ -0.07827 0.02629 -0.03394 -0.02940 0.00702 161 3S -0.00500 -0.00943 -0.04393 0.00847 -0.00068 162 3PX -0.02337 0.00023 -0.00298 0.00803 0.00471 163 3PY -0.00129 0.02971 0.00282 0.00765 -0.01102 164 3PZ -0.03825 0.01838 -0.02963 -0.02052 0.00448 165 4XX -0.00464 -0.00316 0.00481 -0.00042 -0.00005 166 4YY -0.00022 0.00240 0.00103 0.00064 -0.00084 167 4ZZ 0.00316 -0.00101 -0.00317 -0.00002 0.00015 168 4XY -0.00136 -0.00193 -0.00193 0.00042 0.00031 169 4XZ 0.00078 -0.00074 -0.00173 0.00010 -0.00016 170 4YZ -0.00503 -0.00149 0.00019 -0.00103 0.00020 171 21 C 1S 0.00552 0.00655 0.00076 -0.00034 0.00082 172 2S -0.01059 -0.01475 0.00348 0.00101 -0.00207 173 2PX 0.01579 0.00203 0.00873 -0.00386 0.00328 174 2PY 0.02997 -0.02940 0.02474 -0.00008 0.00249 175 2PZ 0.02379 -0.00003 -0.00318 -0.00212 0.00265 176 3S -0.01256 -0.02168 0.00913 -0.00068 -0.00157 177 3PX 0.00431 0.00225 0.00600 -0.00004 0.00139 178 3PY 0.01059 -0.00460 0.00937 0.00196 -0.00097 179 3PZ 0.01439 0.00795 -0.01066 -0.00337 0.00124 180 4XX 0.00230 0.00067 0.00102 -0.00065 -0.00013 181 4YY -0.00419 0.00168 -0.00290 -0.00010 0.00016 182 4ZZ 0.00238 -0.00183 0.00200 0.00093 -0.00007 183 4XY -0.00329 0.00219 -0.00140 -0.00014 -0.00051 184 4XZ 0.00069 0.00038 0.00041 0.00060 -0.00030 185 4YZ 0.00069 0.00252 -0.00199 0.00100 -0.00047 186 22 H 1S 0.00979 -0.00998 0.00640 0.00208 0.00027 187 2S 0.00538 -0.01228 0.01652 0.00606 0.00021 188 23 H 1S 0.00874 -0.00015 0.00250 -0.00343 0.00043 189 2S 0.01893 0.01025 -0.01069 -0.00561 0.00068 76 77 78 79 80 76 4ZZ 0.00151 77 4XY 0.00033 0.00142 78 4XZ 0.00046 -0.00037 0.00146 79 4YZ -0.00001 0.00049 -0.00020 0.00192 80 8 H 1S 0.00520 0.00528 0.00251 0.01444 0.21682 81 2S 0.00638 0.00511 0.00159 0.01085 0.15538 82 9 C 1S 0.00325 0.00006 0.00134 0.00090 0.01585 83 2S -0.00764 -0.00034 -0.00299 -0.00179 -0.03401 84 2PX 0.00156 0.01189 0.00040 -0.00492 0.00132 85 2PY 0.01034 -0.00434 0.00383 -0.00038 0.04281 86 2PZ -0.00320 -0.00404 -0.00035 0.01424 0.00695 87 3S -0.00809 -0.00621 -0.00372 -0.00369 -0.06446 88 3PX 0.00172 0.00659 0.00087 -0.00512 -0.00539 89 3PY 0.00224 -0.00174 0.00145 0.00331 0.02859 90 3PZ -0.00149 -0.00466 0.00128 0.00742 0.00467 91 4XX 0.00023 0.00013 0.00003 0.00053 0.00321 92 4YY -0.00030 -0.00011 0.00020 -0.00017 0.00007 93 4ZZ 0.00070 -0.00001 0.00016 -0.00010 0.00220 94 4XY 0.00001 0.00016 -0.00047 0.00046 0.00196 95 4XZ 0.00016 0.00047 -0.00001 0.00008 0.00102 96 4YZ 0.00009 0.00046 -0.00008 0.00070 0.00702 97 10 H 1S 0.00216 -0.00195 0.00101 -0.00704 -0.01063 98 2S 0.00382 -0.00050 0.00234 -0.00681 -0.01046 99 11 H 1S -0.00025 0.00131 -0.00036 -0.00063 -0.00264 100 2S -0.00078 0.00180 -0.00123 -0.00132 -0.01055 101 12 H 1S -0.00093 0.00184 -0.00018 -0.00189 -0.01096 102 2S -0.00092 0.00028 0.00080 -0.00130 -0.00792 103 13 C 1S -0.00049 -0.00019 -0.00008 0.00012 -0.00121 104 2S 0.00096 0.00058 -0.00005 -0.00082 0.00053 105 2PX 0.00041 0.00076 -0.00071 -0.00033 -0.00086 106 2PY -0.00041 -0.00008 -0.00015 -0.00029 -0.00170 107 2PZ -0.00128 -0.00081 0.00032 0.00124 -0.00049 108 3S 0.00189 -0.00001 0.00193 0.00001 0.01374 109 3PX 0.00025 0.00075 -0.00081 0.00038 0.00205 110 3PY 0.00000 0.00019 -0.00040 -0.00056 -0.00443 111 3PZ -0.00088 -0.00038 -0.00036 0.00083 -0.00108 112 4XX -0.00003 0.00010 -0.00005 -0.00008 -0.00044 113 4YY -0.00003 0.00012 -0.00008 -0.00013 -0.00051 114 4ZZ -0.00007 -0.00028 0.00009 0.00024 0.00059 115 4XY 0.00003 -0.00001 0.00004 0.00000 0.00016 116 4XZ 0.00008 0.00030 -0.00009 -0.00033 -0.00060 117 4YZ 0.00002 -0.00007 -0.00006 0.00008 0.00023 118 14 H 1S 0.00034 0.00095 -0.00054 -0.00097 -0.00277 119 2S 0.00002 0.00128 -0.00061 -0.00228 -0.00865 120 15 H 1S -0.00050 -0.00145 0.00055 0.00143 0.00329 121 2S -0.00089 -0.00262 0.00039 0.00300 0.00621 122 16 C 1S -0.00069 -0.00029 0.00065 0.00017 0.00023 123 2S 0.00056 0.00033 -0.00111 -0.00026 0.00144 124 2PX 0.00023 -0.00022 -0.00115 0.00068 0.00048 125 2PY 0.00038 0.00063 0.00017 -0.00044 -0.00209 126 2PZ -0.00264 -0.00040 0.00259 0.00082 -0.00308 127 3S 0.00083 0.00242 -0.00158 -0.00103 -0.00318 128 3PX -0.00066 -0.00083 -0.00032 0.00011 -0.00941 129 3PY 0.00106 0.00058 0.00007 -0.00086 -0.00407 130 3PZ -0.00340 -0.00082 0.00051 0.00082 -0.00713 131 4XX 0.00003 -0.00009 0.00018 0.00013 0.00106 132 4YY 0.00002 0.00006 0.00005 -0.00003 0.00039 133 4ZZ -0.00014 0.00003 -0.00023 -0.00001 -0.00093 134 4XY 0.00000 0.00003 0.00006 0.00000 0.00017 135 4XZ 0.00012 -0.00005 0.00000 0.00009 0.00145 136 4YZ 0.00008 0.00005 -0.00004 -0.00005 0.00019 137 17 H 1S 0.00055 -0.00039 0.00001 0.00070 0.00527 138 2S 0.00263 -0.00035 0.00091 0.00068 0.01836 139 18 H 1S -0.00139 0.00008 0.00068 -0.00021 -0.00566 140 2S -0.00127 -0.00026 0.00038 -0.00027 -0.01139 141 19 O 1S -0.00032 -0.00021 0.00015 -0.00028 -0.00306 142 2S 0.00077 0.00017 -0.00040 0.00062 0.00877 143 2PX -0.00246 -0.00614 -0.00038 -0.00463 -0.02393 144 2PY -0.00005 -0.00393 0.00136 -0.00315 -0.02103 145 2PZ 0.00310 -0.00421 0.00222 -0.00357 -0.01046 146 3S 0.00137 0.00079 -0.00184 0.00011 0.01591 147 3PX -0.00205 -0.00444 -0.00032 -0.00183 -0.01603 148 3PY -0.00022 -0.00247 0.00118 -0.00210 -0.01674 149 3PZ 0.00214 -0.00169 0.00130 -0.00293 -0.00771 150 4XX 0.00000 -0.00043 0.00002 0.00020 0.00023 151 4YY 0.00001 0.00038 0.00010 0.00032 0.00070 152 4ZZ -0.00006 -0.00007 -0.00006 -0.00041 -0.00082 153 4XY -0.00018 0.00031 -0.00007 0.00021 -0.00086 154 4XZ -0.00014 0.00002 -0.00007 -0.00018 -0.00087 155 4YZ -0.00032 0.00034 -0.00012 0.00000 -0.00081 156 20 O 1S -0.00039 0.00466 -0.00464 0.00412 0.01448 157 2S 0.00133 -0.01082 0.01074 -0.00902 -0.02978 158 2PX -0.01374 0.00507 -0.02052 0.01308 0.01127 159 2PY 0.00470 0.01084 0.01339 0.00892 0.01614 160 2PZ 0.02204 0.01440 -0.00269 0.00012 0.04509 161 3S 0.00092 -0.01395 0.00876 -0.01632 -0.07663 162 3PX -0.01098 0.00073 -0.01287 0.00811 0.00078 163 3PY 0.00318 0.00636 0.00934 0.00493 0.00841 164 3PZ 0.01521 0.00861 0.00010 -0.00121 0.03444 165 4XX 0.00026 -0.00022 0.00014 0.00011 0.00296 166 4YY 0.00020 0.00082 0.00062 0.00076 0.00082 167 4ZZ -0.00022 -0.00003 -0.00023 0.00040 0.00551 168 4XY -0.00030 0.00010 -0.00091 0.00052 0.00289 169 4XZ -0.00012 -0.00021 0.00049 0.00007 0.00381 170 4YZ 0.00103 0.00037 -0.00016 0.00014 0.00317 171 21 C 1S -0.00095 -0.00144 0.00013 -0.00161 -0.00715 172 2S 0.00203 0.00332 0.00032 0.00378 0.01921 173 2PX -0.00310 -0.00434 -0.00286 -0.00468 -0.02103 174 2PY -0.00305 -0.00829 0.00025 -0.00710 -0.02875 175 2PZ -0.00302 -0.00415 -0.00258 -0.00333 -0.01811 176 3S 0.00195 0.00323 -0.00129 0.00453 0.03016 177 3PX -0.00271 -0.00244 -0.00116 -0.00193 -0.01588 178 3PY -0.00095 -0.00367 0.00180 -0.00373 -0.02332 179 3PZ 0.00120 -0.00076 0.00052 -0.00252 -0.00592 180 4XX 0.00065 0.00022 0.00064 -0.00027 -0.00030 181 4YY 0.00024 -0.00002 -0.00027 0.00001 0.00069 182 4ZZ -0.00095 -0.00034 -0.00019 0.00011 -0.00179 183 4XY 0.00063 0.00039 0.00057 0.00007 0.00046 184 4XZ -0.00011 0.00024 0.00040 0.00019 -0.00077 185 4YZ -0.00035 0.00007 0.00010 0.00031 -0.00103 186 22 H 1S -0.00326 -0.00170 -0.00169 0.00036 -0.00722 187 2S -0.00692 -0.00342 -0.00275 0.00073 -0.01834 188 23 H 1S 0.00163 0.00035 0.00047 -0.00155 -0.00032 189 2S 0.00388 0.00086 0.00190 -0.00332 -0.00123 81 82 83 84 85 81 2S 0.12969 82 9 C 1S 0.02043 2.05309 83 2S -0.03843 -0.06284 0.33266 84 2PX 0.01787 0.01221 -0.01740 0.34237 85 2PY 0.06083 0.00368 -0.01177 -0.03428 0.42505 86 2PZ 0.01614 0.01528 -0.02932 -0.02648 -0.03318 87 3S -0.06544 -0.18274 0.28161 -0.10232 0.01687 88 3PX -0.00310 0.01808 -0.03508 0.16252 -0.02856 89 3PY 0.02282 0.00863 -0.00443 -0.04625 0.11598 90 3PZ 0.00252 -0.00186 -0.01469 -0.08397 0.00905 91 4XX 0.00457 -0.01178 -0.01278 0.01048 0.00656 92 4YY -0.00307 -0.01785 0.00094 -0.00645 -0.01077 93 4ZZ 0.00386 -0.01474 -0.00578 -0.00127 0.01203 94 4XY 0.00050 0.00063 -0.00128 0.00328 0.00289 95 4XZ 0.00235 -0.00315 0.00732 0.01281 0.00822 96 4YZ 0.00676 0.00408 -0.00841 0.01114 -0.00868 97 10 H 1S -0.01046 -0.06850 0.13595 -0.06367 0.17746 98 2S -0.00725 -0.02080 0.04574 -0.03200 0.14052 99 11 H 1S -0.00409 0.00504 -0.00911 0.01926 -0.01724 100 2S -0.01338 0.00460 -0.00604 0.02961 -0.02390 101 12 H 1S -0.00726 -0.00211 0.00346 0.00403 -0.01141 102 2S -0.00369 -0.00396 0.00645 -0.00503 -0.02185 103 13 C 1S -0.00250 -0.00166 0.00245 -0.00588 0.00084 104 2S 0.00139 0.00186 -0.00650 0.01461 -0.00281 105 2PX -0.00696 0.00289 -0.00761 0.01481 -0.00313 106 2PY -0.00924 -0.00056 -0.00141 -0.00242 0.00405 107 2PZ 0.00107 -0.00239 0.01268 -0.02128 -0.00089 108 3S 0.01985 0.00336 -0.00892 0.01028 0.00602 109 3PX -0.00144 0.00584 -0.00587 0.01364 -0.00734 110 3PY -0.00670 -0.00265 0.00096 0.00634 0.00526 111 3PZ -0.00088 -0.00413 0.00857 -0.00672 -0.00245 112 4XX -0.00092 -0.00047 0.00059 0.00159 0.00001 113 4YY -0.00037 -0.00003 -0.00036 0.00260 -0.00098 114 4ZZ 0.00074 -0.00091 0.00063 -0.00545 0.00142 115 4XY -0.00001 0.00010 -0.00040 0.00004 0.00009 116 4XZ -0.00125 0.00081 -0.00173 0.00600 -0.00090 117 4YZ 0.00065 -0.00001 0.00029 -0.00084 0.00031 118 14 H 1S -0.00789 0.00244 -0.00534 0.01908 -0.00269 119 2S -0.01527 0.00265 -0.00610 0.01962 -0.00510 120 15 H 1S 0.00701 -0.00313 0.00860 -0.02861 0.00457 121 2S 0.00926 -0.00281 0.01121 -0.05417 0.00815 122 16 C 1S -0.00024 -0.00163 0.00284 -0.00760 -0.00024 123 2S 0.00685 0.00393 -0.00516 0.01590 -0.00162 124 2PX 0.00346 -0.00048 0.00013 -0.00893 0.00325 125 2PY 0.00052 0.00150 -0.00174 0.01085 -0.00474 126 2PZ -0.01534 -0.00540 0.00694 -0.02391 -0.00204 127 3S 0.00268 0.00603 -0.01055 0.04465 0.01344 128 3PX -0.00613 -0.00259 0.00156 -0.01671 0.00262 129 3PY -0.00225 -0.00137 0.00208 0.00895 -0.00204 130 3PZ -0.01599 -0.00200 0.00236 -0.02017 -0.00117 131 4XX 0.00076 -0.00022 0.00045 -0.00135 -0.00025 132 4YY 0.00075 0.00000 -0.00001 0.00089 -0.00113 133 4ZZ -0.00171 0.00015 -0.00013 -0.00055 0.00129 134 4XY -0.00009 -0.00010 -0.00001 0.00051 -0.00052 135 4XZ 0.00231 0.00016 -0.00013 0.00111 -0.00047 136 4YZ 0.00071 0.00021 0.00011 0.00047 -0.00037 137 17 H 1S 0.00743 -0.00033 0.00048 -0.00530 0.00055 138 2S 0.02160 -0.00254 0.00505 -0.00051 -0.00828 139 18 H 1S -0.01355 -0.00112 0.00058 -0.00433 0.00213 140 2S -0.02175 -0.00331 0.00325 -0.01801 0.00693 141 19 O 1S -0.00342 0.00439 -0.00606 -0.02846 -0.00705 142 2S 0.00947 -0.00851 0.00923 0.06319 0.02693 143 2PX -0.05278 0.05347 -0.11535 -0.17450 -0.10151 144 2PY -0.04566 0.02644 -0.05400 -0.10008 -0.03178 145 2PZ 0.00003 0.03347 -0.06351 -0.17959 -0.06442 146 3S 0.01441 0.01980 -0.03007 0.06687 -0.04157 147 3PX -0.03621 0.02330 -0.05690 -0.11123 -0.05476 148 3PY -0.03327 0.01929 -0.04000 -0.07221 -0.02471 149 3PZ 0.00095 0.01439 -0.02662 -0.08934 -0.03606 150 4XX 0.00020 -0.00355 0.00551 -0.00640 0.00749 151 4YY 0.00211 -0.00153 0.00153 0.00407 0.00066 152 4ZZ -0.00164 -0.00136 0.00113 0.00190 0.00511 153 4XY 0.00055 -0.00429 0.00852 0.00883 -0.00302 154 4XZ -0.00075 -0.00485 0.00795 0.00434 0.00344 155 4YZ -0.00088 -0.00278 0.00508 0.01112 -0.00358 156 20 O 1S 0.01560 -0.00170 0.00532 0.00451 -0.00149 157 2S -0.03198 0.00688 -0.01586 -0.01403 0.01571 158 2PX 0.01335 -0.01130 0.02514 -0.06116 -0.03320 159 2PY 0.01987 0.02311 -0.05556 -0.02374 0.05536 160 2PZ 0.07776 0.00034 0.00137 0.03610 -0.04708 161 3S -0.06614 -0.00349 -0.00641 -0.01632 -0.02756 162 3PX -0.00480 -0.00845 0.01945 -0.05376 -0.01924 163 3PY 0.00923 0.01444 -0.03834 -0.01771 0.03858 164 3PZ 0.05411 0.00119 -0.00100 0.03429 -0.03668 165 4XX 0.00082 0.00025 -0.00003 -0.00308 0.00381 166 4YY 0.00167 0.00137 -0.00221 -0.00101 0.00241 167 4ZZ 0.00394 0.00095 -0.00099 0.00182 0.00242 168 4XY 0.00305 0.00075 -0.00160 -0.00269 0.00546 169 4XZ 0.00136 0.00001 0.00001 0.00105 -0.00121 170 4YZ 0.00426 0.00085 -0.00185 -0.00176 0.00417 171 21 C 1S -0.00725 -0.00286 0.00526 0.00857 -0.00964 172 2S 0.02011 0.00550 -0.01463 -0.02216 0.03014 173 2PX -0.02950 -0.01074 0.02710 0.02419 -0.01870 174 2PY -0.03082 0.00157 -0.00331 -0.03597 -0.01871 175 2PZ -0.03043 -0.00789 0.01966 0.03145 -0.01829 176 3S 0.02689 0.00916 -0.01112 -0.03635 0.04926 177 3PX -0.02053 -0.00767 0.01352 0.01040 -0.01857 178 3PY -0.02319 0.00144 -0.00372 -0.03151 -0.00035 179 3PZ -0.00584 -0.00598 0.01154 0.02416 -0.01697 180 4XX 0.00135 -0.00117 0.00290 0.00675 0.00175 181 4YY 0.00106 0.00193 -0.00430 -0.00948 -0.00460 182 4ZZ -0.00353 -0.00105 0.00196 0.00515 0.00182 183 4XY 0.00047 0.00082 -0.00193 -0.00036 0.00096 184 4XZ 0.00008 0.00009 0.00007 0.00370 -0.00017 185 4YZ -0.00099 0.00006 -0.00008 -0.00365 0.00212 186 22 H 1S -0.01709 -0.00336 0.00713 0.01365 0.00471 187 2S -0.03201 -0.00356 0.00664 0.01006 -0.00005 188 23 H 1S 0.00206 -0.00384 0.01011 0.01758 0.00514 189 2S 0.00678 -0.00332 0.01008 0.03705 -0.00501 86 87 88 89 90 86 2PZ 0.38132 87 3S -0.01903 0.32975 88 3PX -0.07929 -0.06625 0.10152 89 3PY 0.01838 -0.00395 -0.02830 0.05235 90 3PZ 0.17260 0.02114 -0.06428 0.02379 0.10244 91 4XX 0.01247 -0.01160 0.00265 0.00137 0.00386 92 4YY -0.00735 0.00193 -0.00014 -0.00109 -0.00152 93 4ZZ -0.00261 -0.00444 -0.00102 0.00183 -0.00150 94 4XY 0.00999 -0.00204 0.00043 0.00251 0.00359 95 4XZ 0.00504 0.00168 0.00274 0.00090 -0.00122 96 4YZ 0.01034 -0.01344 0.00365 -0.00196 0.00119 97 10 H 1S -0.18633 0.14124 -0.01557 0.03936 -0.06364 98 2S -0.15996 0.05177 0.00644 0.02560 -0.05869 99 11 H 1S -0.00413 -0.03404 0.01564 0.00675 -0.00781 100 2S -0.01475 -0.03736 0.02079 0.00657 -0.01654 101 12 H 1S -0.00399 0.02469 0.00355 -0.01363 -0.00180 102 2S 0.00611 0.03417 -0.00288 -0.01736 0.00595 103 13 C 1S 0.00611 0.00493 -0.00521 0.00184 0.00684 104 2S -0.01916 -0.00001 0.01676 -0.01205 -0.00832 105 2PX -0.01323 -0.00760 0.02353 -0.00658 -0.01179 106 2PY -0.00221 0.01133 -0.00137 -0.00023 0.00046 107 2PZ 0.02406 -0.01928 -0.03718 0.02664 0.00355 108 3S -0.00627 0.00932 0.00944 -0.01673 0.00270 109 3PX 0.00552 -0.00585 0.01286 -0.00522 -0.00181 110 3PY -0.00775 0.00077 0.00419 0.00197 -0.00395 111 3PZ 0.01781 -0.00378 -0.01578 0.01230 0.00425 112 4XX -0.00170 -0.00019 0.00068 0.00026 -0.00156 113 4YY -0.00268 -0.00232 0.00185 -0.00005 -0.00193 114 4ZZ 0.00477 0.00271 -0.00363 0.00075 0.00349 115 4XY 0.00002 -0.00040 0.00075 -0.00047 -0.00018 116 4XZ -0.00695 -0.00121 0.00547 -0.00194 -0.00418 117 4YZ 0.00090 -0.00147 -0.00163 0.00108 -0.00019 118 14 H 1S -0.02187 -0.00922 0.01931 -0.00549 -0.01786 119 2S -0.04710 -0.01806 0.02272 -0.00420 -0.03296 120 15 H 1S 0.02871 0.00066 -0.03476 0.01505 0.01561 121 2S 0.05642 0.00670 -0.05278 0.02261 0.03267 122 16 C 1S 0.00721 0.00803 -0.00443 0.00038 0.00570 123 2S -0.01445 -0.02613 0.00680 0.00285 -0.01609 124 2PX 0.00565 0.00703 -0.01382 0.00969 0.00707 125 2PY -0.00878 -0.00637 0.01450 -0.00602 -0.00197 126 2PZ 0.01925 0.05478 -0.00765 -0.01267 0.02825 127 3S -0.03661 -0.05193 0.02555 0.00859 -0.03297 128 3PX 0.00556 0.00692 -0.01259 0.00649 0.00747 129 3PY -0.01049 -0.00408 0.00949 -0.00031 -0.00453 130 3PZ 0.01445 0.02696 -0.00768 -0.00281 0.01798 131 4XX 0.00120 0.00191 -0.00125 0.00020 0.00144 132 4YY -0.00078 0.00052 0.00072 -0.00112 -0.00035 133 4ZZ 0.00069 -0.00067 0.00002 0.00072 0.00002 134 4XY -0.00032 -0.00005 0.00098 -0.00058 -0.00032 135 4XZ -0.00096 -0.00173 -0.00034 0.00062 -0.00074 136 4YZ -0.00016 -0.00186 -0.00063 0.00080 -0.00095 137 17 H 1S 0.00391 0.00632 -0.01088 0.00527 0.00524 138 2S 0.00381 0.01511 -0.00987 -0.00200 0.00591 139 18 H 1S 0.00272 0.01573 0.00494 -0.00759 0.00471 140 2S 0.01128 0.02845 0.00011 -0.00566 0.01311 141 19 O 1S -0.02255 0.03807 0.00243 -0.01032 0.01022 142 2S 0.05294 -0.09419 -0.01024 0.02201 -0.02380 143 2PX -0.17502 -0.03591 -0.03099 -0.01242 -0.03251 144 2PY -0.06896 -0.06614 0.00327 0.04641 -0.00285 145 2PZ -0.08421 -0.06660 -0.07838 -0.02610 -0.03386 146 3S 0.04147 -0.16183 -0.00492 0.00946 -0.04389 147 3PX -0.08198 -0.00110 -0.02337 -0.00013 -0.00313 148 3PY -0.05173 -0.04599 0.00142 0.02973 -0.00261 149 3PZ -0.05871 -0.03822 -0.03835 -0.01825 -0.02953 150 4XX 0.00695 0.00725 -0.00462 0.00314 0.00482 151 4YY 0.00355 0.00301 -0.00025 -0.00239 0.00101 152 4ZZ -0.00884 0.00322 0.00318 0.00102 -0.00316 153 4XY 0.00989 0.00471 0.00137 -0.00195 0.00193 154 4XZ -0.00097 0.00514 0.00079 0.00074 -0.00172 155 4YZ 0.00226 0.00370 0.00502 -0.00150 -0.00018 156 20 O 1S 0.00849 -0.02094 -0.00013 0.01011 -0.00032 157 2S -0.01508 0.04337 -0.00051 -0.01709 0.00560 158 2PX 0.03696 0.05115 -0.05256 0.00485 0.01402 159 2PY -0.01496 -0.12321 0.01690 0.06523 0.02428 160 2PZ -0.05009 -0.01958 0.03409 -0.03683 -0.04130 161 3S -0.06713 0.07283 0.00577 -0.05141 -0.02529 162 3PX 0.04034 0.04117 -0.04436 0.00789 0.01916 163 3PY -0.01573 -0.08176 0.01205 0.04298 0.01387 164 3PZ -0.04209 -0.01994 0.02817 -0.02793 -0.03334 165 4XX 0.00442 0.00102 -0.00154 0.00211 0.00297 166 4YY 0.00138 -0.00652 0.00010 0.00345 0.00206 167 4ZZ 0.00014 -0.00174 0.00021 0.00135 -0.00035 168 4XY 0.00044 0.00092 -0.00255 0.00148 0.00006 169 4XZ 0.00015 -0.00038 0.00088 0.00016 0.00045 170 4YZ -0.00009 -0.00063 -0.00064 0.00049 -0.00007 171 21 C 1S 0.00324 0.00620 0.00551 -0.00655 0.00074 172 2S -0.00694 -0.00844 -0.01060 0.01476 0.00351 173 2PX 0.02239 0.03895 0.01584 -0.00216 0.00871 174 2PY -0.03854 0.01675 -0.03010 -0.02931 -0.02482 175 2PZ 0.00437 0.03289 0.02370 -0.00010 -0.00324 176 3S -0.01045 0.00496 -0.01256 0.02170 0.00916 177 3PX 0.01596 0.01858 0.00434 -0.00230 0.00596 178 3PY -0.03304 0.00774 -0.01069 -0.00452 -0.00932 179 3PZ -0.00502 0.00394 0.01435 -0.00798 -0.01066 180 4XX 0.00522 -0.00076 0.00230 -0.00068 0.00103 181 4YY -0.00669 -0.00356 -0.00420 -0.00169 -0.00292 182 4ZZ 0.00336 0.00368 0.00238 0.00184 0.00201 183 4XY -0.00275 -0.00093 0.00328 0.00219 0.00140 184 4XZ 0.00217 -0.00220 0.00070 -0.00037 0.00041 185 4YZ 0.00094 -0.00004 -0.00072 0.00250 0.00198 186 22 H 1S 0.00983 0.02135 0.00980 0.00998 0.00641 187 2S 0.02430 0.02862 0.00540 0.01227 0.01650 188 23 H 1S 0.01064 0.00620 0.00877 0.00009 0.00254 189 2S -0.00068 -0.00749 0.01893 -0.01030 -0.01063 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00092 0.00121 93 4ZZ -0.00042 -0.00023 0.00151 94 4XY 0.00063 -0.00014 -0.00033 0.00141 95 4XZ 0.00027 -0.00074 0.00046 0.00037 0.00146 96 4YZ 0.00069 -0.00016 0.00001 0.00048 0.00020 97 10 H 1S -0.01056 0.00075 0.00517 -0.00523 0.00246 98 2S -0.00788 0.00045 0.00636 -0.00506 0.00156 99 11 H 1S 0.00019 0.00148 -0.00093 -0.00186 -0.00018 100 2S -0.00125 0.00225 -0.00093 -0.00029 0.00080 101 12 H 1S -0.00019 0.00018 -0.00024 -0.00130 -0.00037 102 2S 0.00019 0.00012 -0.00076 -0.00179 -0.00123 103 13 C 1S -0.00059 0.00007 -0.00069 0.00029 0.00065 104 2S 0.00046 -0.00044 0.00057 -0.00033 -0.00111 105 2PX 0.00114 -0.00010 0.00023 0.00022 -0.00115 106 2PY 0.00007 -0.00061 -0.00037 0.00063 -0.00018 107 2PZ 0.00040 0.00112 -0.00267 0.00039 0.00261 108 3S 0.00242 -0.00195 0.00087 -0.00243 -0.00158 109 3PX 0.00189 -0.00059 -0.00066 0.00083 -0.00031 110 3PY 0.00120 -0.00043 -0.00105 0.00057 -0.00008 111 3PZ 0.00316 -0.00011 -0.00343 0.00082 0.00051 112 4XX -0.00016 0.00005 0.00003 0.00009 0.00018 113 4YY -0.00008 0.00012 0.00002 -0.00006 0.00005 114 4ZZ 0.00029 -0.00012 -0.00014 -0.00003 -0.00023 115 4XY 0.00009 -0.00002 0.00000 0.00003 -0.00006 116 4XZ -0.00013 0.00005 0.00012 0.00005 0.00000 117 4YZ 0.00011 -0.00004 -0.00008 0.00005 0.00004 118 14 H 1S -0.00026 0.00008 0.00054 0.00039 0.00002 119 2S -0.00472 0.00179 0.00262 0.00037 0.00093 120 15 H 1S 0.00072 -0.00017 -0.00140 -0.00009 0.00068 121 2S 0.00060 -0.00023 -0.00127 0.00026 0.00038 122 16 C 1S 0.00002 -0.00009 -0.00049 0.00019 -0.00008 123 2S 0.00012 0.00009 0.00097 -0.00058 -0.00005 124 2PX -0.00015 -0.00035 0.00041 -0.00076 -0.00071 125 2PY -0.00063 0.00079 0.00041 -0.00008 0.00015 126 2PZ -0.00043 0.00067 -0.00128 0.00081 0.00032 127 3S -0.00071 0.00021 0.00186 0.00002 0.00192 128 3PX -0.00062 0.00016 0.00025 -0.00075 -0.00081 129 3PY -0.00059 0.00068 -0.00001 0.00019 0.00041 130 3PZ -0.00042 0.00073 -0.00088 0.00038 -0.00036 131 4XX 0.00000 0.00000 -0.00003 -0.00010 -0.00005 132 4YY 0.00007 -0.00001 -0.00003 -0.00012 -0.00008 133 4ZZ 0.00004 0.00000 -0.00007 0.00028 0.00009 134 4XY 0.00006 0.00001 -0.00003 -0.00001 -0.00004 135 4XZ 0.00007 -0.00007 0.00009 -0.00030 -0.00009 136 4YZ -0.00001 0.00002 -0.00002 -0.00007 0.00006 137 17 H 1S 0.00015 -0.00034 0.00035 -0.00095 -0.00055 138 2S 0.00088 -0.00084 0.00003 -0.00129 -0.00062 139 18 H 1S -0.00011 0.00037 -0.00051 0.00145 0.00055 140 2S -0.00026 0.00042 -0.00090 0.00262 0.00040 141 19 O 1S -0.00381 0.00176 -0.00040 -0.00463 -0.00466 142 2S 0.00966 -0.00389 0.00137 0.01076 0.01079 143 2PX 0.00924 0.00798 -0.01380 -0.00500 -0.02058 144 2PY -0.01146 0.01630 -0.00470 0.01097 -0.01330 145 2PZ -0.02949 0.00710 0.02203 -0.01430 -0.00276 146 3S 0.00851 -0.00079 0.00099 0.01390 0.00884 147 3PX 0.00799 0.00478 -0.01102 -0.00069 -0.01290 148 3PY -0.00759 0.01095 -0.00318 0.00644 -0.00929 149 3PZ -0.02058 0.00453 0.01521 -0.00855 0.00006 150 4XX -0.00042 -0.00005 0.00026 0.00023 0.00014 151 4YY 0.00063 -0.00083 0.00020 -0.00083 0.00062 152 4ZZ -0.00001 0.00015 -0.00022 0.00003 -0.00023 153 4XY -0.00042 -0.00031 0.00030 0.00009 0.00091 154 4XZ 0.00011 -0.00016 -0.00012 0.00021 0.00050 155 4YZ 0.00104 -0.00021 -0.00103 0.00037 0.00017 156 20 O 1S 0.00008 -0.00110 -0.00032 0.00021 0.00015 157 2S 0.00015 0.00171 0.00077 -0.00017 -0.00040 158 2PX 0.00182 -0.00289 -0.00243 0.00612 -0.00036 159 2PY -0.00105 0.00511 0.00003 -0.00393 -0.00139 160 2PZ -0.00139 -0.00216 0.00312 0.00419 0.00224 161 3S -0.00283 0.00276 0.00138 -0.00077 -0.00185 162 3PX 0.00099 -0.00135 -0.00204 0.00443 -0.00031 163 3PY -0.00126 0.00389 0.00021 -0.00246 -0.00119 164 3PZ -0.00097 -0.00100 0.00215 0.00168 0.00132 165 4XX -0.00008 0.00010 0.00000 0.00043 0.00002 166 4YY 0.00013 0.00005 0.00000 -0.00038 0.00010 167 4ZZ 0.00032 -0.00010 -0.00006 0.00007 -0.00006 168 4XY 0.00033 -0.00039 0.00018 0.00031 0.00007 169 4XZ -0.00004 0.00026 -0.00014 -0.00002 -0.00007 170 4YZ 0.00012 -0.00028 0.00032 0.00034 0.00012 171 21 C 1S -0.00034 0.00081 -0.00094 0.00144 0.00014 172 2S 0.00100 -0.00205 0.00201 -0.00332 0.00030 173 2PX -0.00385 0.00325 -0.00307 0.00435 -0.00284 174 2PY 0.00006 -0.00245 0.00303 -0.00831 -0.00029 175 2PZ -0.00211 0.00261 -0.00299 0.00412 -0.00256 176 3S -0.00069 -0.00154 0.00193 -0.00321 -0.00131 177 3PX -0.00004 0.00138 -0.00270 0.00244 -0.00115 178 3PY -0.00196 0.00099 0.00093 -0.00366 -0.00182 179 3PZ -0.00337 0.00122 0.00122 0.00075 0.00052 180 4XX -0.00065 -0.00013 0.00065 -0.00022 0.00064 181 4YY -0.00010 0.00016 0.00024 0.00002 -0.00026 182 4ZZ 0.00093 -0.00007 -0.00095 0.00034 -0.00019 183 4XY 0.00014 0.00051 -0.00063 0.00040 -0.00057 184 4XZ 0.00060 -0.00030 -0.00011 -0.00024 0.00040 185 4YZ -0.00100 0.00047 0.00036 0.00007 -0.00010 186 22 H 1S 0.00209 0.00027 -0.00326 0.00170 -0.00169 187 2S 0.00607 0.00021 -0.00693 0.00342 -0.00274 188 23 H 1S -0.00343 0.00042 0.00164 -0.00034 0.00048 189 2S -0.00560 0.00066 0.00390 -0.00086 0.00191 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S -0.01447 0.21686 98 2S -0.01089 0.15550 0.12987 99 11 H 1S 0.00192 -0.01103 -0.00739 0.21712 100 2S 0.00132 -0.00800 -0.00380 0.17440 0.16357 101 12 H 1S 0.00063 -0.00264 -0.00411 0.00177 -0.00102 102 2S 0.00132 -0.01049 -0.01334 -0.00102 -0.00334 103 13 C 1S -0.00017 0.00021 -0.00027 0.01132 0.01370 104 2S 0.00025 0.00146 0.00687 -0.02323 -0.02616 105 2PX -0.00068 0.00050 0.00353 0.00608 0.01337 106 2PY -0.00044 0.00214 -0.00040 -0.03142 -0.06035 107 2PZ -0.00081 -0.00317 -0.01556 0.03094 0.06506 108 3S 0.00102 -0.00298 0.00286 -0.06132 -0.06556 109 3PX -0.00011 -0.00941 -0.00610 0.00464 0.00741 110 3PY -0.00085 0.00410 0.00230 -0.00685 -0.01819 111 3PZ -0.00081 -0.00728 -0.01623 0.02342 0.03472 112 4XX -0.00013 0.00106 0.00076 -0.00169 -0.00053 113 4YY 0.00004 0.00039 0.00075 0.00663 0.00733 114 4ZZ 0.00001 -0.00093 -0.00171 -0.00182 -0.00465 115 4XY 0.00000 -0.00018 0.00008 -0.00107 -0.00045 116 4XZ -0.00009 0.00146 0.00232 -0.00100 -0.00155 117 4YZ -0.00005 -0.00019 -0.00071 -0.00492 -0.00210 118 14 H 1S -0.00071 0.00529 0.00747 -0.01379 -0.00767 119 2S -0.00070 0.01842 0.02169 -0.01178 0.00025 120 15 H 1S 0.00021 -0.00569 -0.01367 -0.00930 -0.00535 121 2S 0.00027 -0.01142 -0.02185 -0.00664 -0.00315 122 16 C 1S -0.00012 -0.00121 -0.00249 -0.00723 -0.00942 123 2S 0.00081 0.00054 0.00139 0.01486 0.01986 124 2PX 0.00033 -0.00087 -0.00696 -0.00168 -0.00517 125 2PY -0.00028 0.00170 0.00920 0.03615 0.06074 126 2PZ -0.00122 -0.00047 0.00112 -0.00432 -0.02119 127 3S -0.00003 0.01364 0.01971 0.04580 0.05056 128 3PX -0.00038 0.00207 -0.00142 -0.00447 -0.00652 129 3PY -0.00055 0.00439 0.00664 0.03712 0.04866 130 3PZ -0.00082 -0.00101 -0.00080 0.00012 -0.00610 131 4XX 0.00009 -0.00045 -0.00092 -0.00079 -0.00232 132 4YY 0.00013 -0.00051 -0.00037 -0.00015 0.00021 133 4ZZ -0.00024 0.00060 0.00075 -0.00012 0.00026 134 4XY 0.00000 -0.00016 0.00002 0.00028 0.00031 135 4XZ 0.00033 -0.00061 -0.00126 -0.00015 -0.00030 136 4YZ 0.00008 -0.00024 -0.00066 0.00195 0.00306 137 17 H 1S 0.00098 -0.00280 -0.00791 -0.00689 -0.01807 138 2S 0.00230 -0.00870 -0.01531 -0.01104 -0.02525 139 18 H 1S -0.00144 0.00333 0.00708 -0.00564 -0.01411 140 2S -0.00301 0.00627 0.00938 -0.01300 -0.02003 141 19 O 1S -0.00410 0.01447 0.01557 0.00112 -0.00396 142 2S 0.00897 -0.02976 -0.03191 -0.00244 0.00851 143 2PX -0.01295 0.01117 0.01314 0.00629 -0.00209 144 2PY 0.00902 -0.01628 -0.02005 -0.00396 0.01362 145 2PZ -0.00014 0.04512 0.07797 -0.00273 0.00212 146 3S 0.01631 -0.07660 -0.06605 -0.00228 0.01636 147 3PX -0.00803 0.00072 -0.00493 0.00369 -0.00327 148 3PY 0.00499 -0.00850 -0.00934 -0.00326 0.00784 149 3PZ 0.00119 0.03451 0.05432 -0.00044 0.00473 150 4XX -0.00011 0.00294 0.00081 -0.00074 -0.00106 151 4YY -0.00076 0.00084 0.00170 0.00088 -0.00042 152 4ZZ -0.00040 0.00550 0.00392 0.00000 0.00012 153 4XY 0.00052 -0.00289 -0.00304 -0.00031 0.00007 154 4XZ -0.00007 0.00380 0.00135 -0.00026 0.00013 155 4YZ 0.00014 -0.00319 -0.00427 0.00070 0.00051 156 20 O 1S 0.00028 -0.00306 -0.00343 0.00035 0.00088 157 2S -0.00062 0.00877 0.00947 -0.00099 -0.00247 158 2PX 0.00463 -0.02394 -0.05277 0.00063 0.01057 159 2PY -0.00315 0.02106 0.04562 -0.00488 -0.00386 160 2PZ 0.00353 -0.01029 0.00039 0.00631 0.00257 161 3S -0.00010 0.01593 0.01446 -0.00316 -0.00376 162 3PX 0.00184 -0.01604 -0.03620 0.00033 0.00834 163 3PY -0.00210 0.01678 0.03324 -0.00494 -0.00409 164 3PZ 0.00291 -0.00758 0.00121 0.00534 0.00125 165 4XX -0.00020 0.00024 0.00020 -0.00020 0.00010 166 4YY -0.00032 0.00069 0.00210 0.00000 -0.00010 167 4ZZ 0.00041 -0.00082 -0.00164 -0.00004 -0.00034 168 4XY 0.00020 0.00086 -0.00055 -0.00017 0.00000 169 4XZ 0.00018 -0.00087 -0.00075 -0.00001 -0.00008 170 4YZ 0.00000 0.00082 0.00090 -0.00009 -0.00032 171 21 C 1S 0.00161 -0.00714 -0.00724 -0.00016 0.00049 172 2S -0.00380 0.01919 0.02008 -0.00028 -0.00333 173 2PX 0.00470 -0.02097 -0.02939 -0.00124 0.00392 174 2PY -0.00713 0.02881 0.03093 0.00170 -0.00502 175 2PZ 0.00333 -0.01798 -0.03030 0.00227 0.00623 176 3S -0.00454 0.03014 0.02687 -0.00007 -0.00352 177 3PX 0.00195 -0.01585 -0.02049 -0.00064 0.00150 178 3PY -0.00374 0.02333 0.02321 -0.00099 -0.00244 179 3PZ 0.00250 -0.00579 -0.00569 0.00056 0.00285 180 4XX 0.00026 -0.00029 0.00137 -0.00033 -0.00038 181 4YY -0.00001 0.00069 0.00106 0.00005 0.00028 182 4ZZ -0.00010 -0.00179 -0.00354 0.00016 0.00013 183 4XY 0.00007 -0.00045 -0.00047 0.00002 -0.00007 184 4XZ -0.00019 -0.00077 0.00007 0.00030 0.00000 185 4YZ 0.00031 0.00104 0.00101 -0.00039 0.00050 186 22 H 1S -0.00034 -0.00724 -0.01715 0.00096 0.00161 187 2S -0.00070 -0.01840 -0.03214 0.00108 0.00184 188 23 H 1S 0.00154 -0.00029 0.00213 -0.00141 -0.00042 189 2S 0.00331 -0.00118 0.00688 -0.00092 0.00083 101 102 103 104 105 101 12 H 1S 0.21712 102 2S 0.17441 0.16354 103 13 C 1S -0.00723 -0.00942 2.05104 104 2S 0.01486 0.01985 -0.05344 0.30658 105 2PX -0.00173 -0.00523 -0.00097 0.00067 0.40830 106 2PY -0.03614 -0.06069 -0.00124 -0.00049 0.00482 107 2PZ -0.00440 -0.02137 -0.00246 0.00006 -0.00258 108 3S 0.04579 0.05053 -0.18686 0.28119 -0.00284 109 3PX -0.00450 -0.00657 -0.00301 0.00501 0.18885 110 3PY -0.03711 -0.04865 0.00049 0.00273 -0.00023 111 3PZ 0.00002 -0.00625 -0.00204 0.01040 0.00762 112 4XX -0.00079 -0.00232 -0.01779 -0.00010 0.01102 113 4YY -0.00014 0.00023 -0.01537 -0.00535 -0.00006 114 4ZZ -0.00013 0.00024 -0.01624 -0.00353 -0.01013 115 4XY -0.00028 -0.00030 -0.00041 0.00075 0.01495 116 4XZ -0.00015 -0.00030 0.00043 -0.00097 0.01471 117 4YZ -0.00195 -0.00306 -0.00139 0.00261 -0.00009 118 14 H 1S -0.00690 -0.01807 -0.05220 0.10086 0.24300 119 2S -0.01108 -0.02523 -0.00452 0.01853 0.21222 120 15 H 1S -0.00563 -0.01415 -0.05193 0.10013 -0.17760 121 2S -0.01297 -0.02007 -0.00708 0.02107 -0.16333 122 16 C 1S 0.01133 0.01371 0.01053 -0.02012 0.00127 123 2S -0.02325 -0.02617 -0.02012 0.03165 -0.00314 124 2PX 0.00617 0.01356 0.00117 -0.00295 0.00104 125 2PY 0.03134 0.06019 -0.06362 0.13071 -0.00083 126 2PZ 0.03104 0.06528 0.00364 -0.00734 0.00512 127 3S -0.06135 -0.06555 0.00711 0.00809 -0.00106 128 3PX 0.00468 0.00748 0.00084 -0.00214 -0.00597 129 3PY 0.00679 0.01810 -0.01351 0.04063 -0.00159 130 3PZ 0.02344 0.03479 0.00379 -0.01058 -0.00030 131 4XX -0.00169 -0.00054 0.00216 -0.00521 -0.00016 132 4YY 0.00660 0.00732 -0.00696 0.01203 -0.00036 133 4ZZ -0.00179 -0.00463 0.00218 -0.00498 0.00065 134 4XY 0.00109 0.00047 -0.00001 0.00003 0.01184 135 4XZ -0.00100 -0.00156 -0.00007 0.00011 -0.00058 136 4YZ 0.00495 0.00214 -0.00027 0.00017 -0.00042 137 17 H 1S -0.01381 -0.00768 0.00795 -0.02052 -0.02249 138 2S -0.01178 0.00023 0.00876 -0.01909 -0.04432 139 18 H 1S -0.00929 -0.00532 0.00824 -0.01972 0.01899 140 2S -0.00661 -0.00312 0.00990 -0.02047 0.03670 141 19 O 1S 0.00035 0.00089 -0.00097 0.00159 0.00536 142 2S -0.00098 -0.00249 0.00296 -0.00408 -0.01249 143 2PX 0.00066 0.01050 -0.00522 0.01660 0.02011 144 2PY 0.00484 0.00381 0.00079 0.00171 -0.00510 145 2PZ 0.00628 0.00260 0.00475 -0.01431 -0.02826 146 3S -0.00316 -0.00381 0.00116 -0.00630 -0.02769 147 3PX 0.00036 0.00829 -0.00237 0.00987 0.01328 148 3PY 0.00490 0.00406 0.00024 0.00308 0.00115 149 3PZ 0.00531 0.00129 0.00260 -0.00813 -0.01852 150 4XX -0.00019 0.00010 0.00037 -0.00078 -0.00055 151 4YY 0.00000 -0.00010 0.00027 -0.00068 -0.00066 152 4ZZ -0.00004 -0.00034 -0.00009 0.00068 0.00160 153 4XY 0.00017 -0.00001 0.00016 -0.00072 -0.00057 154 4XZ -0.00001 -0.00008 0.00039 -0.00067 -0.00212 155 4YZ 0.00009 0.00032 -0.00036 0.00080 0.00162 156 20 O 1S 0.00111 -0.00394 0.00050 -0.00095 0.00021 157 2S -0.00242 0.00847 -0.00051 0.00129 0.00070 158 2PX 0.00623 -0.00221 0.00402 -0.00756 0.00460 159 2PY 0.00396 -0.01350 0.00083 -0.00187 -0.00438 160 2PZ -0.00269 0.00210 -0.00484 0.00965 0.00317 161 3S -0.00224 0.01628 -0.00477 0.00890 -0.00465 162 3PX 0.00363 -0.00336 0.00427 -0.00890 0.00503 163 3PY 0.00323 -0.00778 -0.00002 -0.00099 -0.00516 164 3PZ -0.00042 0.00472 -0.00460 0.00787 0.00271 165 4XX -0.00074 -0.00106 0.00047 -0.00037 0.00112 166 4YY 0.00088 -0.00042 0.00027 -0.00032 0.00008 167 4ZZ 0.00000 0.00012 0.00023 0.00011 0.00004 168 4XY 0.00031 -0.00007 0.00013 -0.00025 0.00019 169 4XZ -0.00026 0.00013 -0.00004 0.00003 -0.00029 170 4YZ -0.00069 -0.00051 -0.00013 0.00003 -0.00007 171 21 C 1S -0.00016 0.00048 -0.00081 0.00135 0.00374 172 2S -0.00027 -0.00330 0.00178 -0.00413 -0.01047 173 2PX -0.00123 0.00390 -0.00161 0.00370 0.00643 174 2PY -0.00168 0.00498 -0.00016 0.00017 -0.00273 175 2PZ 0.00226 0.00620 0.00324 -0.00473 -0.02059 176 3S -0.00006 -0.00348 0.00372 -0.00425 -0.01296 177 3PX -0.00065 0.00147 0.00056 -0.00216 -0.00848 178 3PY 0.00099 0.00242 -0.00122 0.00177 0.00460 179 3PZ 0.00056 0.00285 0.00242 -0.00313 -0.02040 180 4XX -0.00033 -0.00037 -0.00035 0.00008 0.00052 181 4YY 0.00004 0.00028 -0.00006 0.00021 0.00021 182 4ZZ 0.00016 0.00012 0.00018 -0.00017 -0.00029 183 4XY -0.00002 0.00007 -0.00016 0.00063 0.00013 184 4XZ 0.00030 0.00000 0.00009 -0.00012 -0.00065 185 4YZ 0.00039 -0.00050 0.00032 -0.00076 -0.00026 186 22 H 1S 0.00095 0.00158 0.00263 -0.00399 -0.00815 187 2S 0.00107 0.00180 -0.00087 0.00101 0.01238 188 23 H 1S -0.00140 -0.00040 -0.00133 0.00171 0.00370 189 2S -0.00091 0.00086 -0.00256 0.00441 0.00851 106 107 108 109 110 106 2PY 0.38420 107 2PZ 0.00452 0.38878 108 3S -0.00537 -0.02251 0.29982 109 3PX 0.00459 -0.00017 0.00243 0.08950 110 3PY 0.17198 0.01099 -0.00438 0.00265 0.08395 111 3PZ 0.00750 0.17910 -0.00264 0.00666 0.00961 112 4XX 0.01047 0.01145 -0.00009 0.00511 0.00452 113 4YY -0.01544 -0.00088 -0.00537 -0.00016 -0.00608 114 4ZZ 0.00876 -0.00587 -0.00070 -0.00462 0.00346 115 4XY -0.00017 -0.00050 0.00100 0.00709 -0.00022 116 4XZ 0.00050 -0.01175 -0.00187 0.00670 -0.00037 117 4YZ 0.00028 0.01239 0.00258 0.00016 0.00087 118 14 H 1S 0.08979 0.06767 0.08409 0.11431 0.03993 119 2S 0.07541 0.05676 -0.00287 0.09567 0.02886 120 15 H 1S 0.08172 0.17882 0.08950 -0.07952 0.04320 121 2S 0.06838 0.16094 0.01718 -0.07436 0.03590 122 16 C 1S 0.06361 0.00381 0.00711 0.00085 0.01350 123 2S -0.13068 -0.00770 0.00810 -0.00219 -0.04061 124 2PX 0.00031 0.00511 -0.00079 -0.00600 0.00136 125 2PY -0.31698 -0.00173 0.12753 0.00076 -0.14544 126 2PZ 0.00083 0.00871 -0.00379 -0.00206 -0.01666 127 3S -0.12748 -0.00414 -0.02986 -0.00083 -0.03369 128 3PX -0.00095 -0.00208 -0.00077 -0.00681 -0.00040 129 3PY -0.14546 0.01629 0.03373 0.00033 -0.06395 130 3PZ -0.00142 -0.00578 -0.01156 -0.00322 -0.00886 131 4XX 0.00742 0.00048 -0.00463 -0.00048 0.00309 132 4YY -0.00833 0.00032 0.01315 -0.00014 -0.00455 133 4ZZ 0.00846 0.00095 -0.00633 0.00076 0.00447 134 4XY 0.00039 -0.00029 0.00032 0.00568 -0.00014 135 4XZ 0.00064 0.00064 0.00109 -0.00056 0.00065 136 4YZ 0.00032 0.01073 0.00040 -0.00013 0.00026 137 17 H 1S 0.02889 -0.00285 -0.02336 -0.01553 0.01813 138 2S 0.05321 -0.00158 -0.00912 -0.02373 0.02510 139 18 H 1S 0.02709 -0.01638 -0.03098 0.00988 0.01165 140 2S 0.05280 -0.02337 -0.02885 0.01932 0.01970 141 19 O 1S 0.00166 -0.00225 0.01104 0.00319 0.00237 142 2S -0.00437 0.00250 -0.02544 -0.00691 -0.00381 143 2PX 0.00700 -0.00936 0.01724 0.01447 0.01948 144 2PY -0.00552 -0.00175 -0.02976 -0.01727 -0.00812 145 2PZ -0.01082 -0.00322 -0.02437 -0.03557 -0.03434 146 3S -0.00664 0.02081 -0.03652 -0.01579 -0.00652 147 3PX 0.00555 -0.00814 0.01085 0.01124 0.01422 148 3PY -0.00424 -0.00709 -0.01721 -0.00950 -0.00568 149 3PZ -0.00750 -0.00704 -0.01673 -0.02408 -0.02344 150 4XX -0.00045 0.00006 -0.00053 -0.00054 -0.00070 151 4YY -0.00006 -0.00031 0.00119 0.00054 0.00029 152 4ZZ 0.00026 -0.00159 0.00009 0.00062 0.00056 153 4XY -0.00050 0.00086 -0.00053 -0.00021 -0.00084 154 4XZ -0.00041 0.00058 -0.00107 -0.00100 0.00006 155 4YZ 0.00053 0.00019 0.00148 0.00170 0.00149 156 20 O 1S 0.00020 0.00099 -0.00331 0.00045 0.00079 157 2S -0.00127 0.00010 0.01032 -0.00001 -0.00288 158 2PX -0.00152 0.00986 -0.02849 0.00429 -0.00546 159 2PY 0.00438 -0.00088 0.00063 -0.01131 0.00286 160 2PZ -0.00205 -0.00690 0.01546 0.01284 0.00569 161 3S 0.00263 -0.01722 0.01653 -0.00327 -0.00194 162 3PX -0.00064 0.01340 -0.02607 0.00336 -0.00406 163 3PY 0.00468 -0.00305 0.00024 -0.00923 0.00205 164 3PZ -0.00306 -0.00536 0.01574 0.00800 0.00283 165 4XX -0.00001 0.00115 -0.00109 0.00082 0.00011 166 4YY -0.00005 0.00088 0.00010 -0.00026 -0.00002 167 4ZZ -0.00034 0.00014 0.00049 -0.00009 -0.00027 168 4XY 0.00006 0.00050 -0.00072 0.00023 -0.00018 169 4XZ -0.00008 -0.00005 0.00039 -0.00022 -0.00028 170 4YZ -0.00021 0.00006 0.00008 0.00051 0.00011 171 21 C 1S 0.00010 0.00056 0.00315 0.00157 0.00072 172 2S 0.00055 -0.00091 -0.00339 -0.00384 -0.00123 173 2PX -0.00194 0.00245 -0.00040 0.00200 -0.00102 174 2PY 0.00021 -0.00370 0.00632 -0.00180 -0.00064 175 2PZ -0.00506 -0.00503 -0.01898 -0.01106 -0.00567 176 3S -0.00119 -0.00311 -0.00241 -0.00528 -0.00125 177 3PX 0.00455 0.00157 -0.00463 -0.00346 0.00255 178 3PY 0.00085 -0.00193 0.00328 -0.00043 -0.00030 179 3PZ -0.00616 -0.00643 -0.00726 -0.01114 -0.00625 180 4XX -0.00042 0.00005 0.00116 0.00001 -0.00058 181 4YY -0.00024 -0.00017 -0.00037 0.00001 -0.00026 182 4ZZ 0.00042 -0.00016 -0.00063 0.00020 0.00079 183 4XY 0.00017 -0.00025 0.00107 0.00020 0.00083 184 4XZ 0.00003 0.00006 0.00065 -0.00006 0.00033 185 4YZ -0.00024 0.00053 -0.00180 -0.00112 -0.00109 186 22 H 1S 0.00125 -0.00092 -0.01228 -0.00314 0.00011 187 2S 0.00324 0.00554 -0.00789 0.00796 0.00468 188 23 H 1S -0.00121 0.00096 0.00416 0.00076 -0.00205 189 2S -0.00595 -0.00210 0.00773 0.00135 -0.00578 111 112 113 114 115 111 3PZ 0.09199 112 4XX 0.00528 0.00118 113 4YY -0.00103 -0.00036 0.00125 114 4ZZ -0.00209 -0.00016 -0.00034 0.00106 115 4XY 0.00018 0.00038 -0.00003 -0.00036 0.00092 116 4XZ -0.00518 0.00022 0.00004 -0.00031 0.00051 117 4YZ 0.00597 0.00041 -0.00023 -0.00018 0.00002 118 14 H 1S 0.03908 0.01171 -0.00524 -0.00644 0.00958 119 2S 0.02342 0.01089 -0.00320 -0.00633 0.00873 120 15 H 1S 0.08447 0.00248 -0.00562 0.00353 -0.00685 121 2S 0.07344 0.00146 -0.00420 0.00435 -0.00688 122 16 C 1S 0.00382 0.00216 -0.00696 0.00218 0.00000 123 2S -0.01068 -0.00521 0.01203 -0.00498 0.00001 124 2PX -0.00038 -0.00020 -0.00032 0.00063 -0.01184 125 2PY 0.00104 -0.00742 0.00833 -0.00846 0.00044 126 2PZ -0.00584 0.00045 0.00039 0.00088 0.00029 127 3S -0.01161 -0.00464 0.01315 -0.00632 -0.00029 128 3PX -0.00326 -0.00049 -0.00011 0.00075 -0.00567 129 3PY 0.00871 -0.00309 0.00455 -0.00447 -0.00011 130 3PZ -0.00785 -0.00035 0.00082 0.00070 -0.00026 131 4XX -0.00034 0.00015 -0.00015 0.00029 -0.00033 132 4YY 0.00079 -0.00015 -0.00008 -0.00019 0.00003 133 4ZZ 0.00074 0.00029 -0.00019 0.00014 0.00028 134 4XY 0.00026 0.00033 -0.00003 -0.00028 0.00087 135 4XZ 0.00033 -0.00003 -0.00012 0.00007 -0.00043 136 4YZ 0.00533 0.00032 -0.00010 -0.00017 -0.00004 137 17 H 1S -0.00807 -0.00098 0.00185 0.00157 -0.00785 138 2S -0.00408 -0.00070 -0.00149 0.00326 -0.00762 139 18 H 1S -0.01294 0.00041 0.00268 -0.00012 0.00577 140 2S -0.01247 0.00189 -0.00044 0.00060 0.00595 141 19 O 1S 0.00040 0.00000 -0.00008 0.00015 0.00015 142 2S 0.00085 0.00006 0.00025 -0.00026 -0.00040 143 2PX 0.03068 -0.00174 -0.00011 0.00239 0.00069 144 2PY -0.01321 -0.00042 0.00044 0.00002 0.00011 145 2PZ -0.05865 0.00088 0.00067 -0.00208 -0.00114 146 3S 0.00431 0.00012 0.00069 -0.00067 -0.00063 147 3PX 0.02328 -0.00141 -0.00042 0.00225 0.00044 148 3PY -0.01105 -0.00034 0.00030 -0.00003 0.00015 149 3PZ -0.04395 0.00077 0.00072 -0.00203 -0.00083 150 4XX -0.00059 -0.00006 -0.00009 0.00015 -0.00002 151 4YY 0.00059 -0.00003 0.00000 0.00004 -0.00007 152 4ZZ -0.00011 0.00005 0.00005 -0.00008 0.00003 153 4XY -0.00072 0.00009 0.00000 -0.00010 -0.00003 154 4XZ 0.00054 -0.00002 0.00004 0.00001 -0.00008 155 4YZ 0.00232 -0.00001 0.00002 0.00001 0.00005 156 20 O 1S 0.00171 0.00008 -0.00002 -0.00004 -0.00024 157 2S -0.00394 -0.00027 -0.00009 0.00005 0.00059 158 2PX 0.00547 0.00036 0.00094 0.00021 -0.00072 159 2PY -0.00829 -0.00012 -0.00039 0.00080 -0.00027 160 2PZ 0.00169 -0.00001 -0.00072 -0.00165 0.00121 161 3S -0.01487 -0.00070 0.00013 -0.00022 0.00094 162 3PX 0.00694 0.00060 0.00057 0.00019 -0.00049 163 3PY -0.00757 -0.00009 -0.00034 0.00061 -0.00012 164 3PZ 0.00040 -0.00013 -0.00043 -0.00117 0.00088 165 4XX 0.00070 0.00007 -0.00005 -0.00002 0.00006 166 4YY 0.00025 0.00003 -0.00004 0.00004 0.00001 167 4ZZ 0.00035 -0.00004 0.00000 0.00005 -0.00004 168 4XY 0.00030 0.00001 0.00002 0.00002 -0.00001 169 4XZ -0.00015 -0.00001 -0.00001 0.00002 0.00005 170 4YZ 0.00033 0.00000 -0.00006 -0.00001 0.00006 171 21 C 1S -0.00124 -0.00008 -0.00001 -0.00016 0.00018 172 2S 0.00026 -0.00015 -0.00024 0.00045 -0.00028 173 2PX -0.00140 -0.00005 0.00025 -0.00057 0.00040 174 2PY -0.00033 -0.00016 0.00010 0.00022 -0.00030 175 2PZ 0.00130 -0.00021 0.00022 0.00029 -0.00057 176 3S -0.00010 -0.00046 -0.00022 0.00068 -0.00025 177 3PX 0.00195 -0.00024 -0.00005 0.00038 0.00003 178 3PY -0.00204 0.00010 -0.00005 0.00003 0.00029 179 3PZ -0.00756 -0.00035 0.00021 -0.00024 -0.00027 180 4XX -0.00164 0.00007 -0.00002 -0.00016 0.00003 181 4YY -0.00041 -0.00002 0.00003 -0.00002 0.00002 182 4ZZ 0.00195 -0.00004 0.00001 0.00015 -0.00004 183 4XY 0.00076 -0.00008 -0.00004 0.00008 0.00004 184 4XZ 0.00052 -0.00003 0.00001 0.00005 -0.00002 185 4YZ -0.00182 0.00007 0.00004 -0.00007 -0.00002 186 22 H 1S 0.00734 0.00000 -0.00008 0.00067 -0.00044 187 2S 0.01739 0.00030 -0.00003 0.00083 -0.00022 188 23 H 1S -0.00606 0.00015 0.00002 -0.00071 0.00025 189 2S -0.01267 0.00037 0.00024 -0.00155 0.00032 116 117 118 119 120 116 4XZ 0.00128 117 4YZ -0.00041 0.00090 118 14 H 1S 0.00738 0.00335 0.21431 119 2S 0.00847 0.00220 0.17064 0.16968 120 15 H 1S -0.01292 0.00733 -0.02507 -0.05271 0.21401 121 2S -0.01242 0.00648 -0.05128 -0.06028 0.17407 122 16 C 1S -0.00007 0.00024 0.00795 0.00878 0.00824 123 2S 0.00011 -0.00012 -0.02052 -0.01912 -0.01972 124 2PX -0.00062 0.00042 -0.02252 -0.04434 0.01897 125 2PY -0.00064 0.00040 -0.02885 -0.05314 -0.02708 126 2PZ 0.00062 -0.01073 -0.00295 -0.00177 -0.01645 127 3S 0.00108 -0.00034 -0.02343 -0.00926 -0.03091 128 3PX -0.00057 0.00013 -0.01553 -0.02370 0.00984 129 3PY -0.00065 0.00030 -0.01807 -0.02505 -0.01163 130 3PZ 0.00032 -0.00533 -0.00808 -0.00412 -0.01300 131 4XX -0.00003 -0.00032 -0.00096 -0.00069 0.00040 132 4YY -0.00012 0.00010 0.00182 -0.00151 0.00267 133 4ZZ 0.00007 0.00017 0.00159 0.00328 -0.00011 134 4XY 0.00044 -0.00004 0.00785 0.00762 -0.00578 135 4XZ -0.00011 0.00037 -0.00090 -0.00205 0.00211 136 4YZ -0.00036 0.00064 0.00188 0.00153 0.00565 137 17 H 1S -0.00094 -0.00187 -0.02887 -0.03603 0.01712 138 2S -0.00209 -0.00153 -0.03604 -0.04794 0.03333 139 18 H 1S 0.00212 -0.00565 0.01704 0.03321 -0.03224 140 2S 0.00300 -0.00523 0.03125 0.04340 -0.03679 141 19 O 1S 0.00029 -0.00002 0.00265 -0.00420 -0.00208 142 2S -0.00071 -0.00012 -0.00692 0.00485 0.00337 143 2PX 0.00096 0.00012 0.00254 -0.03463 -0.00269 144 2PY 0.00043 -0.00032 -0.00124 0.03459 -0.00077 145 2PZ -0.00066 -0.00092 -0.00621 0.06718 -0.00017 146 3S -0.00143 0.00088 -0.01142 0.01369 0.01618 147 3PX 0.00020 -0.00011 -0.00099 -0.03133 -0.00113 148 3PY 0.00064 -0.00044 0.00104 0.02354 -0.00472 149 3PZ 0.00024 -0.00092 -0.00281 0.05002 -0.00420 150 4XX -0.00021 -0.00002 -0.00091 -0.00058 0.00050 151 4YY -0.00002 -0.00004 -0.00092 -0.00285 -0.00005 152 4ZZ 0.00027 -0.00005 0.00113 0.00097 -0.00160 153 4XY -0.00007 0.00003 0.00003 0.00099 0.00023 154 4XZ -0.00006 0.00002 -0.00135 -0.00108 0.00074 155 4YZ 0.00010 0.00003 0.00066 -0.00230 -0.00028 156 20 O 1S -0.00011 0.00017 -0.00020 -0.00152 0.00064 157 2S 0.00019 -0.00017 0.00087 0.00353 -0.00077 158 2PX -0.00023 0.00090 0.00093 0.00879 0.00189 159 2PY -0.00036 0.00018 -0.00320 0.00634 0.00339 160 2PZ 0.00096 -0.00085 0.00362 -0.00953 -0.00646 161 3S 0.00105 -0.00137 -0.00010 0.00767 -0.00689 162 3PX -0.00035 0.00090 0.00235 0.00931 0.00273 163 3PY -0.00013 -0.00013 -0.00277 0.00559 0.00180 164 3PZ 0.00072 -0.00052 0.00250 -0.00676 -0.00460 165 4XX -0.00001 0.00004 0.00074 0.00060 -0.00008 166 4YY -0.00006 0.00005 0.00002 0.00007 0.00042 167 4ZZ -0.00005 0.00007 -0.00015 -0.00061 0.00038 168 4XY -0.00001 0.00005 0.00008 0.00024 0.00020 169 4XZ -0.00001 -0.00001 -0.00007 0.00017 0.00003 170 4YZ -0.00003 -0.00001 -0.00004 -0.00068 0.00003 171 21 C 1S 0.00035 -0.00007 0.00217 0.00276 -0.00126 172 2S -0.00069 0.00007 -0.00641 -0.00710 0.00368 173 2PX 0.00051 -0.00009 0.00361 0.00868 -0.00234 174 2PY -0.00025 -0.00023 -0.00211 -0.00625 0.00001 175 2PZ -0.00059 -0.00013 -0.00927 -0.00232 0.00345 176 3S -0.00090 0.00008 -0.00932 -0.01085 0.00384 177 3PX -0.00028 0.00000 -0.00511 -0.00297 0.00401 178 3PY 0.00019 -0.00009 0.00372 0.00520 -0.00228 179 3PZ -0.00030 -0.00028 -0.01038 0.00052 0.00162 180 4XX 0.00003 -0.00004 0.00057 0.00159 -0.00048 181 4YY 0.00003 -0.00001 0.00003 0.00074 -0.00020 182 4ZZ -0.00003 0.00005 -0.00044 -0.00225 0.00036 183 4XY 0.00001 0.00000 -0.00028 -0.00144 0.00018 184 4XZ -0.00004 0.00001 -0.00058 -0.00143 0.00032 185 4YZ 0.00001 0.00002 0.00027 0.00336 -0.00007 186 22 H 1S -0.00052 0.00015 -0.00381 -0.00699 0.00328 187 2S -0.00011 0.00045 0.00703 -0.00716 0.00121 188 23 H 1S 0.00033 -0.00014 0.00286 0.00815 -0.00222 189 2S 0.00092 -0.00033 0.00712 0.01715 -0.00707 121 122 123 124 125 121 2S 0.16110 122 16 C 1S 0.00989 2.05103 123 2S -0.02047 -0.05344 0.30657 124 2PX 0.03669 -0.00098 0.00068 0.40826 125 2PY -0.05278 0.00125 0.00049 -0.00487 0.38424 126 2PZ -0.02346 -0.00245 0.00006 -0.00261 -0.00452 127 3S -0.02874 -0.18685 0.28115 -0.00287 0.00542 128 3PX 0.01929 -0.00302 0.00502 0.18886 -0.00465 129 3PY -0.01968 -0.00047 -0.00277 0.00016 0.17201 130 3PZ -0.01253 -0.00204 0.01039 0.00764 -0.00753 131 4XX 0.00189 -0.01778 -0.00010 0.01102 -0.01052 132 4YY -0.00045 -0.01537 -0.00533 0.00000 0.01545 133 4ZZ 0.00061 -0.01624 -0.00354 -0.01020 -0.00872 134 4XY -0.00597 0.00042 -0.00076 -0.01501 -0.00009 135 4XZ 0.00299 0.00043 -0.00099 0.01460 -0.00049 136 4YZ 0.00521 0.00139 -0.00261 0.00010 0.00039 137 17 H 1S 0.03136 -0.05220 0.10085 0.24295 -0.09036 138 2S 0.04352 -0.00452 0.01855 0.21218 -0.07590 139 18 H 1S -0.03678 -0.05193 0.10012 -0.17742 -0.08191 140 2S -0.04006 -0.00709 0.02107 -0.16320 -0.06856 141 19 O 1S -0.00291 0.00050 -0.00095 0.00022 -0.00021 142 2S 0.00506 -0.00051 0.00129 0.00071 0.00128 143 2PX -0.00879 0.00401 -0.00756 0.00460 0.00147 144 2PY 0.00150 -0.00082 0.00183 0.00437 0.00436 145 2PZ 0.01092 -0.00483 0.00964 0.00320 0.00209 146 3S 0.01620 -0.00476 0.00890 -0.00469 -0.00254 147 3PX -0.00290 0.00426 -0.00889 0.00504 0.00059 148 3PY -0.00331 0.00003 0.00096 0.00516 0.00464 149 3PZ 0.00126 -0.00459 0.00786 0.00275 0.00309 150 4XX 0.00164 0.00047 -0.00037 0.00112 0.00001 151 4YY -0.00001 0.00027 -0.00032 0.00009 0.00005 152 4ZZ -0.00229 0.00023 0.00011 0.00005 0.00034 153 4XY 0.00051 -0.00013 0.00025 -0.00019 0.00006 154 4XZ 0.00056 -0.00004 0.00003 -0.00029 0.00008 155 4YZ -0.00112 0.00013 -0.00003 0.00007 -0.00021 156 20 O 1S 0.00132 -0.00097 0.00159 0.00536 -0.00166 157 2S -0.00118 0.00296 -0.00408 -0.01249 0.00437 158 2PX 0.01403 -0.00522 0.01657 0.02010 -0.00700 159 2PY 0.00444 -0.00081 -0.00166 0.00518 -0.00557 160 2PZ -0.01757 0.00475 -0.01431 -0.02820 0.01087 161 3S -0.01339 0.00117 -0.00632 -0.02768 0.00660 162 3PX 0.01331 -0.00237 0.00985 0.01326 -0.00555 163 3PY 0.00173 -0.00025 -0.00305 -0.00109 -0.00430 164 3PZ -0.01329 0.00260 -0.00812 -0.01850 0.00755 165 4XX 0.00032 0.00037 -0.00078 -0.00055 0.00045 166 4YY 0.00060 0.00027 -0.00067 -0.00065 0.00006 167 4ZZ 0.00057 -0.00009 0.00068 0.00159 -0.00026 168 4XY 0.00065 -0.00017 0.00073 0.00058 -0.00050 169 4XZ -0.00008 0.00039 -0.00067 -0.00212 0.00041 170 4YZ 0.00001 0.00036 -0.00080 -0.00163 0.00053 171 21 C 1S -0.00175 -0.00081 0.00135 0.00374 -0.00011 172 2S 0.00565 0.00178 -0.00412 -0.01046 -0.00053 173 2PX -0.00425 -0.00161 0.00368 0.00642 0.00192 174 2PY -0.00063 0.00015 -0.00016 0.00280 0.00017 175 2PZ 0.00350 0.00323 -0.00473 -0.02056 0.00510 176 3S 0.00624 0.00372 -0.00425 -0.01295 0.00121 177 3PX 0.00354 0.00056 -0.00216 -0.00849 -0.00454 178 3PY -0.00304 0.00121 -0.00176 -0.00451 0.00082 179 3PZ 0.00024 0.00242 -0.00313 -0.02040 0.00621 180 4XX -0.00069 -0.00035 0.00008 0.00052 0.00042 181 4YY -0.00003 -0.00006 0.00020 0.00021 0.00024 182 4ZZ 0.00039 0.00017 -0.00017 -0.00029 -0.00042 183 4XY -0.00023 0.00016 -0.00062 -0.00013 0.00017 184 4XZ 0.00020 0.00009 -0.00012 -0.00065 -0.00003 185 4YZ 0.00058 -0.00032 0.00076 0.00027 -0.00023 186 22 H 1S 0.00479 0.00262 -0.00398 -0.00815 -0.00124 187 2S 0.00334 -0.00088 0.00101 0.01236 -0.00328 188 23 H 1S -0.00368 -0.00133 0.00171 0.00370 0.00120 189 2S -0.01036 -0.00255 0.00440 0.00851 0.00595 126 127 128 129 130 126 2PZ 0.38879 127 3S -0.02250 0.29968 128 3PX -0.00020 0.00245 0.08951 129 3PY -0.01102 0.00435 -0.00270 0.08398 130 3PZ 0.17907 -0.00259 0.00665 -0.00963 0.09193 131 4XX 0.01137 -0.00010 0.00511 -0.00454 0.00524 132 4YY -0.00078 -0.00536 -0.00014 0.00608 -0.00098 133 4ZZ -0.00590 -0.00070 -0.00465 -0.00344 -0.00210 134 4XY 0.00051 -0.00101 -0.00712 -0.00019 -0.00018 135 4XZ -0.01183 -0.00188 0.00665 0.00038 -0.00521 136 4YZ -0.01235 -0.00259 -0.00015 0.00091 -0.00596 137 17 H 1S 0.06706 0.08406 0.11431 -0.04022 0.03883 138 2S 0.05621 -0.00292 0.09567 -0.02907 0.02320 139 18 H 1S 0.17888 0.08951 -0.07944 -0.04329 0.08448 140 2S 0.16099 0.01726 -0.07430 -0.03598 0.07346 141 19 O 1S 0.00099 -0.00333 0.00045 -0.00081 0.00172 142 2S 0.00010 0.01035 -0.00002 0.00292 -0.00396 143 2PX 0.00981 -0.02815 0.00431 0.00547 0.00539 144 2PY 0.00091 -0.00046 0.01126 0.00285 0.00820 145 2PZ -0.00680 0.01524 0.01288 -0.00574 0.00178 146 3S -0.01721 0.01661 -0.00331 0.00203 -0.01490 147 3PX 0.01335 -0.02579 0.00338 0.00407 0.00687 148 3PY 0.00307 -0.00015 0.00920 0.00202 0.00751 149 3PZ -0.00527 0.01555 0.00804 -0.00286 0.00048 150 4XX 0.00115 -0.00108 0.00082 -0.00012 0.00069 151 4YY 0.00088 0.00009 -0.00026 0.00002 0.00026 152 4ZZ 0.00014 0.00048 -0.00008 0.00027 0.00035 153 4XY -0.00049 0.00072 -0.00023 -0.00018 -0.00030 154 4XZ -0.00005 0.00040 -0.00022 0.00028 -0.00015 155 4YZ -0.00006 -0.00008 -0.00051 0.00011 -0.00033 156 20 O 1S -0.00225 0.01101 0.00319 -0.00239 0.00041 157 2S 0.00252 -0.02539 -0.00691 0.00384 0.00083 158 2PX -0.00936 0.01749 0.01446 -0.01954 0.03057 159 2PY 0.00173 0.02971 0.01740 -0.00836 0.01343 160 2PZ -0.00312 -0.02449 -0.03548 0.03451 -0.05836 161 3S 0.02082 -0.03646 -0.01579 0.00656 0.00424 162 3PX -0.00814 0.01107 0.01123 -0.01427 0.02320 163 3PY 0.00707 0.01717 0.00959 -0.00585 0.01120 164 3PZ -0.00696 -0.01683 -0.02402 0.02356 -0.04374 165 4XX 0.00006 -0.00053 -0.00054 0.00070 -0.00058 166 4YY -0.00031 0.00119 0.00055 -0.00031 0.00061 167 4ZZ -0.00159 0.00008 0.00061 -0.00056 -0.00012 168 4XY -0.00086 0.00054 0.00021 -0.00085 0.00072 169 4XZ 0.00058 -0.00107 -0.00100 -0.00006 0.00054 170 4YZ -0.00018 -0.00148 -0.00170 0.00150 -0.00230 171 21 C 1S 0.00055 0.00314 0.00155 -0.00071 -0.00124 172 2S -0.00090 -0.00343 -0.00383 0.00121 0.00030 173 2PX 0.00245 -0.00033 0.00200 0.00104 -0.00147 174 2PY 0.00371 -0.00625 0.00183 -0.00066 0.00031 175 2PZ -0.00498 -0.01890 -0.01104 0.00570 0.00131 176 3S -0.00309 -0.00245 -0.00527 0.00124 -0.00005 177 3PX 0.00157 -0.00454 -0.00347 -0.00254 0.00191 178 3PY 0.00196 -0.00324 0.00048 -0.00034 0.00205 179 3PZ -0.00637 -0.00728 -0.01113 0.00629 -0.00751 180 4XX 0.00005 0.00114 0.00001 0.00058 -0.00164 181 4YY -0.00016 -0.00038 0.00000 0.00027 -0.00042 182 4ZZ -0.00017 -0.00060 0.00021 -0.00080 0.00195 183 4XY 0.00025 -0.00107 -0.00020 0.00084 -0.00076 184 4XZ 0.00006 0.00065 -0.00006 -0.00032 0.00052 185 4YZ -0.00053 0.00180 0.00112 -0.00110 0.00180 186 22 H 1S -0.00094 -0.01219 -0.00314 -0.00012 0.00732 187 2S 0.00549 -0.00772 0.00794 -0.00471 0.01730 188 23 H 1S 0.00096 0.00410 0.00076 0.00204 -0.00606 189 2S -0.00208 0.00759 0.00136 0.00579 -0.01263 131 132 133 134 135 131 4XX 0.00118 132 4YY -0.00036 0.00124 133 4ZZ -0.00016 -0.00034 0.00106 134 4XY -0.00038 0.00003 0.00036 0.00092 135 4XZ 0.00022 0.00004 -0.00031 -0.00051 0.00128 136 4YZ -0.00041 0.00023 0.00018 0.00002 0.00041 137 17 H 1S 0.01170 -0.00519 -0.00648 -0.00963 0.00731 138 2S 0.01089 -0.00316 -0.00637 -0.00878 0.00842 139 18 H 1S 0.00246 -0.00560 0.00353 0.00686 -0.01291 140 2S 0.00144 -0.00419 0.00436 0.00689 -0.01241 141 19 O 1S 0.00008 -0.00002 -0.00004 0.00024 -0.00011 142 2S -0.00027 -0.00008 0.00005 -0.00059 0.00019 143 2PX 0.00036 0.00094 0.00020 0.00072 -0.00023 144 2PY 0.00012 0.00039 -0.00079 -0.00027 0.00035 145 2PZ -0.00001 -0.00072 -0.00165 -0.00122 0.00095 146 3S -0.00070 0.00013 -0.00021 -0.00094 0.00105 147 3PX 0.00060 0.00057 0.00019 0.00049 -0.00035 148 3PY 0.00009 0.00034 -0.00060 -0.00011 0.00013 149 3PZ -0.00012 -0.00043 -0.00118 -0.00089 0.00071 150 4XX 0.00007 -0.00005 -0.00003 -0.00006 -0.00001 151 4YY 0.00003 -0.00004 0.00004 -0.00001 -0.00006 152 4ZZ -0.00004 0.00000 0.00005 0.00004 -0.00005 153 4XY -0.00001 -0.00002 -0.00002 -0.00001 0.00001 154 4XZ -0.00001 -0.00001 0.00002 -0.00005 -0.00001 155 4YZ 0.00000 0.00006 0.00001 0.00006 0.00003 156 20 O 1S 0.00000 -0.00008 0.00015 -0.00015 0.00029 157 2S 0.00005 0.00025 -0.00025 0.00041 -0.00071 158 2PX -0.00174 -0.00011 0.00240 -0.00070 0.00095 159 2PY 0.00042 -0.00044 -0.00002 0.00010 -0.00043 160 2PZ 0.00089 0.00066 -0.00208 0.00116 -0.00065 161 3S 0.00011 0.00069 -0.00067 0.00064 -0.00143 162 3PX -0.00141 -0.00042 0.00225 -0.00045 0.00019 163 3PY 0.00034 -0.00030 0.00003 0.00015 -0.00064 164 3PZ 0.00078 0.00071 -0.00203 0.00084 0.00025 165 4XX -0.00006 -0.00009 0.00016 0.00002 -0.00021 166 4YY -0.00003 0.00000 0.00004 0.00007 -0.00002 167 4ZZ 0.00005 0.00005 -0.00009 -0.00003 0.00027 168 4XY -0.00009 0.00000 0.00010 -0.00003 0.00007 169 4XZ -0.00002 0.00004 0.00001 0.00008 -0.00006 170 4YZ 0.00001 -0.00002 -0.00001 0.00005 -0.00010 171 21 C 1S -0.00008 -0.00001 -0.00016 -0.00018 0.00034 172 2S -0.00015 -0.00024 0.00045 0.00028 -0.00069 173 2PX -0.00005 0.00025 -0.00057 -0.00040 0.00051 174 2PY 0.00016 -0.00010 -0.00022 -0.00031 0.00025 175 2PZ -0.00021 0.00022 0.00029 0.00057 -0.00058 176 3S -0.00046 -0.00022 0.00068 0.00025 -0.00089 177 3PX -0.00024 -0.00005 0.00039 -0.00003 -0.00028 178 3PY -0.00010 0.00005 -0.00003 0.00029 -0.00019 179 3PZ -0.00035 0.00021 -0.00024 0.00027 -0.00030 180 4XX 0.00007 -0.00002 -0.00016 -0.00003 0.00003 181 4YY -0.00002 0.00003 -0.00002 -0.00002 0.00003 182 4ZZ -0.00004 0.00001 0.00015 0.00004 -0.00003 183 4XY 0.00008 0.00004 -0.00008 0.00004 -0.00001 184 4XZ -0.00003 0.00001 0.00005 0.00002 -0.00004 185 4YZ -0.00007 -0.00004 0.00007 -0.00002 -0.00001 186 22 H 1S 0.00000 -0.00008 0.00067 0.00044 -0.00052 187 2S 0.00030 -0.00003 0.00083 0.00022 -0.00011 188 23 H 1S 0.00015 0.00002 -0.00071 -0.00025 0.00033 189 2S 0.00038 0.00024 -0.00155 -0.00032 0.00092 136 137 138 139 140 136 4YZ 0.00090 137 17 H 1S -0.00334 0.21431 138 2S -0.00219 0.17066 0.16975 139 18 H 1S -0.00735 -0.02506 -0.05274 0.21401 140 2S -0.00649 -0.05131 -0.06037 0.17409 0.16115 141 19 O 1S -0.00017 -0.00020 -0.00153 0.00064 0.00132 142 2S 0.00017 0.00087 0.00355 -0.00077 -0.00118 143 2PX -0.00090 0.00091 0.00871 0.00188 0.01399 144 2PY 0.00018 0.00318 -0.00631 -0.00336 -0.00437 145 2PZ 0.00084 0.00366 -0.00948 -0.00645 -0.01751 146 3S 0.00136 -0.00010 0.00772 -0.00690 -0.01339 147 3PX -0.00090 0.00234 0.00924 0.00273 0.01327 148 3PY -0.00013 0.00277 -0.00557 -0.00178 -0.00168 149 3PZ 0.00052 0.00254 -0.00672 -0.00459 -0.01323 150 4XX -0.00004 0.00074 0.00060 -0.00008 0.00032 151 4YY -0.00005 0.00002 0.00007 0.00042 0.00060 152 4ZZ -0.00007 -0.00014 -0.00060 0.00038 0.00057 153 4XY 0.00005 -0.00008 -0.00024 -0.00020 -0.00065 154 4XZ 0.00001 -0.00007 0.00017 0.00003 -0.00008 155 4YZ -0.00001 0.00004 0.00068 -0.00003 -0.00001 156 20 O 1S 0.00002 0.00265 -0.00420 -0.00208 -0.00292 157 2S 0.00012 -0.00693 0.00485 0.00338 0.00508 158 2PX -0.00013 0.00251 -0.03473 -0.00265 -0.00875 159 2PY -0.00033 0.00126 -0.03484 0.00076 -0.00157 160 2PZ 0.00092 -0.00614 0.06717 -0.00021 0.01084 161 3S -0.00087 -0.01144 0.01371 0.01618 0.01626 162 3PX 0.00010 -0.00102 -0.03142 -0.00108 -0.00285 163 3PY -0.00044 -0.00102 -0.02371 0.00472 0.00329 164 3PZ 0.00092 -0.00275 0.05003 -0.00423 0.00120 165 4XX 0.00002 -0.00091 -0.00058 0.00050 0.00164 166 4YY 0.00004 -0.00092 -0.00287 -0.00006 -0.00002 167 4ZZ 0.00005 0.00113 0.00098 -0.00160 -0.00229 168 4XY 0.00002 -0.00002 -0.00099 -0.00023 -0.00052 169 4XZ -0.00002 -0.00135 -0.00108 0.00073 0.00056 170 4YZ 0.00003 -0.00066 0.00229 0.00029 0.00113 171 21 C 1S 0.00007 0.00217 0.00277 -0.00126 -0.00174 172 2S -0.00008 -0.00641 -0.00711 0.00368 0.00564 173 2PX 0.00009 0.00360 0.00870 -0.00234 -0.00423 174 2PY -0.00023 0.00213 0.00625 -0.00001 0.00065 175 2PZ 0.00013 -0.00926 -0.00230 0.00344 0.00350 176 3S -0.00008 -0.00932 -0.01088 0.00383 0.00623 177 3PX 0.00000 -0.00512 -0.00297 0.00402 0.00356 178 3PY -0.00009 -0.00368 -0.00521 0.00228 0.00305 179 3PZ 0.00027 -0.01038 0.00052 0.00162 0.00025 180 4XX 0.00004 0.00057 0.00160 -0.00048 -0.00069 181 4YY 0.00001 0.00003 0.00076 -0.00020 -0.00002 182 4ZZ -0.00005 -0.00045 -0.00228 0.00036 0.00038 183 4XY 0.00000 0.00028 0.00144 -0.00018 0.00022 184 4XZ -0.00001 -0.00058 -0.00143 0.00032 0.00019 185 4YZ 0.00002 -0.00027 -0.00335 0.00007 -0.00058 186 22 H 1S -0.00015 -0.00382 -0.00701 0.00328 0.00478 187 2S -0.00045 0.00700 -0.00720 0.00122 0.00333 188 23 H 1S 0.00014 0.00287 0.00816 -0.00222 -0.00367 189 2S 0.00033 0.00714 0.01721 -0.00708 -0.01036 141 142 143 144 145 141 19 O 1S 2.07618 142 2S -0.17849 0.50282 143 2PX -0.01015 0.02398 0.64516 144 2PY -0.03982 0.07522 0.03076 0.65512 145 2PZ -0.00674 0.00675 -0.14434 0.03033 0.72043 146 3S -0.25098 0.60232 0.03566 0.21769 0.06752 147 3PX -0.00709 0.01618 0.40761 0.04096 -0.16139 148 3PY -0.02452 0.04681 0.04027 0.42086 0.02523 149 3PZ -0.00551 0.00610 -0.14827 0.03570 0.47231 150 4XX -0.01517 -0.00285 -0.01114 0.00439 0.00270 151 4YY -0.01260 -0.00844 0.00199 -0.03989 -0.00148 152 4ZZ -0.01338 -0.00666 0.00489 0.00508 -0.00929 153 4XY 0.00151 -0.00342 -0.02747 -0.00693 0.00420 154 4XZ -0.00388 0.00826 -0.00354 -0.00140 -0.00623 155 4YZ 0.00128 -0.00264 0.00363 -0.00367 -0.02890 156 20 O 1S 0.00109 -0.00195 -0.00528 -0.01022 -0.00819 157 2S -0.00195 0.00450 0.01120 0.02606 0.01358 158 2PX -0.00527 0.01115 0.00486 -0.00245 -0.01333 159 2PY 0.01025 -0.02611 0.00265 0.13373 0.00530 160 2PZ -0.00816 0.01351 -0.01341 -0.00479 -0.00309 161 3S -0.01340 0.02704 0.03648 0.05644 0.06565 162 3PX -0.00757 0.01775 0.01027 -0.00247 -0.00554 163 3PY 0.00396 -0.01069 0.00305 0.10498 0.01111 164 3PZ -0.00896 0.01651 -0.00441 -0.00141 0.00305 165 4XX 0.00036 -0.00048 -0.00151 0.00263 -0.00251 166 4YY 0.00037 -0.00111 0.00121 -0.00225 0.00013 167 4ZZ -0.00009 0.00045 -0.00068 0.00154 -0.00397 168 4XY -0.00078 0.00192 0.00059 -0.00285 -0.00053 169 4XZ 0.00017 -0.00057 -0.00082 0.00315 -0.00108 170 4YZ -0.00067 0.00151 0.00009 -0.00193 0.00007 171 21 C 1S 0.00253 -0.00451 -0.02605 0.05694 -0.02084 172 2S -0.00045 -0.00085 0.05356 -0.12386 0.04184 173 2PX 0.01569 -0.03879 -0.06883 0.15497 -0.05069 174 2PY -0.02603 0.06173 0.13540 -0.21822 0.12302 175 2PZ 0.01266 -0.02977 -0.05457 0.12954 -0.04568 176 3S 0.03010 -0.07563 0.02985 -0.09743 0.02545 177 3PX -0.00455 0.00989 -0.00327 0.06183 -0.04197 178 3PY -0.00230 0.00223 0.05807 -0.02703 0.05433 179 3PZ -0.00389 0.00780 -0.06259 0.04957 0.04164 180 4XX 0.00193 -0.00408 -0.02267 -0.00309 0.00987 181 4YY -0.00585 0.01419 0.01568 0.00297 0.01264 182 4ZZ 0.00243 -0.00464 0.00561 0.00117 -0.02445 183 4XY 0.00411 -0.00981 0.00389 0.02113 -0.01704 184 4XZ -0.00148 0.00384 0.00239 -0.01220 -0.00473 185 4YZ 0.00368 -0.00898 -0.01694 0.01807 0.01162 186 22 H 1S 0.00931 -0.02050 0.01844 0.01645 -0.06942 187 2S 0.00624 -0.01122 0.06952 0.03157 -0.15350 188 23 H 1S 0.00961 -0.02408 -0.06456 0.01482 0.03291 189 2S 0.00437 -0.01290 -0.11554 0.03377 0.08056 146 147 148 149 150 146 3S 0.78080 147 3PX 0.02002 0.26931 148 3PY 0.13587 0.03807 0.27211 149 3PZ 0.04996 -0.13919 0.02464 0.31758 150 4XX -0.00430 -0.00627 0.00236 0.00251 0.00091 151 4YY -0.01841 -0.00012 -0.02515 -0.00239 -0.00023 152 4ZZ -0.00833 0.00391 0.00333 -0.00604 0.00005 153 4XY -0.00451 -0.01701 -0.00532 0.00482 0.00031 154 4XZ 0.00782 -0.00164 -0.00119 -0.00354 0.00009 155 4YZ -0.00458 0.00470 -0.00268 -0.01831 -0.00020 156 20 O 1S -0.01339 -0.00758 -0.00393 -0.00897 0.00036 157 2S 0.02702 0.01778 0.01063 0.01653 -0.00048 158 2PX 0.03647 0.01023 -0.00293 -0.00436 -0.00151 159 2PY -0.05662 0.00262 0.10500 0.00178 -0.00263 160 2PZ 0.06537 -0.00557 -0.01070 0.00303 -0.00252 161 3S 0.08682 0.02982 0.02651 0.05458 -0.00156 162 3PX 0.02981 0.01246 -0.00202 -0.00315 -0.00043 163 3PY -0.02665 0.00212 0.07983 0.00660 -0.00146 164 3PZ 0.05442 -0.00318 -0.00631 0.00588 -0.00165 165 4XX -0.00156 -0.00042 0.00146 -0.00165 0.00043 166 4YY -0.00515 0.00044 -0.00014 -0.00056 -0.00025 167 4ZZ 0.00065 -0.00013 0.00079 -0.00281 -0.00001 168 4XY 0.00246 0.00026 -0.00212 -0.00018 0.00007 169 4XZ -0.00048 -0.00026 0.00195 -0.00058 0.00003 170 4YZ 0.00243 0.00048 -0.00161 -0.00033 0.00000 171 21 C 1S 0.02394 -0.00774 0.03332 -0.00546 -0.00017 172 2S -0.05730 0.01828 -0.07217 0.01190 -0.00016 173 2PX -0.02298 -0.04521 0.09127 -0.01346 0.00923 174 2PY 0.03417 0.05823 -0.13610 0.05885 -0.00197 175 2PZ -0.02397 -0.01602 0.07855 -0.03702 -0.00008 176 3S -0.14019 0.00657 -0.05670 0.00311 0.00151 177 3PX 0.01964 0.00013 0.03682 -0.02164 0.00285 178 3PY -0.00616 0.02786 -0.01420 0.02843 -0.00041 179 3PZ 0.02120 -0.03898 0.02874 0.02894 0.00037 180 4XX -0.00571 -0.01591 -0.00256 0.00880 0.00070 181 4YY 0.02221 0.00917 0.00217 0.00754 -0.00058 182 4ZZ -0.00936 0.00635 0.00090 -0.01718 -0.00021 183 4XY -0.00851 0.00524 0.01367 -0.01052 -0.00001 184 4XZ 0.00180 0.00184 -0.00738 -0.00354 -0.00048 185 4YZ -0.00737 -0.01055 0.01158 0.00956 0.00037 186 22 H 1S -0.04834 0.02306 0.01190 -0.05865 -0.00113 187 2S -0.03384 0.06510 0.02195 -0.11353 -0.00189 188 23 H 1S -0.03548 -0.05462 0.00702 0.03282 0.00590 189 2S -0.00272 -0.08798 0.01698 0.06962 0.00509 151 152 153 154 155 151 4YY 0.00284 152 4ZZ -0.00017 0.00080 153 4XY 0.00023 -0.00027 0.00152 154 4XZ -0.00003 0.00010 0.00013 0.00047 155 4YZ 0.00016 0.00027 0.00008 0.00022 0.00145 156 20 O 1S 0.00036 -0.00009 0.00078 0.00018 0.00067 157 2S -0.00109 0.00045 -0.00192 -0.00058 -0.00152 158 2PX 0.00120 -0.00069 -0.00058 -0.00082 -0.00008 159 2PY 0.00226 -0.00154 -0.00283 -0.00315 -0.00191 160 2PZ 0.00014 -0.00396 0.00052 -0.00109 -0.00006 161 3S -0.00513 0.00064 -0.00246 -0.00049 -0.00246 162 3PX 0.00044 -0.00014 -0.00026 -0.00026 -0.00048 163 3PY 0.00015 -0.00079 -0.00212 -0.00196 -0.00160 164 3PZ -0.00055 -0.00280 0.00017 -0.00059 0.00034 165 4XX -0.00025 -0.00001 -0.00007 0.00003 0.00000 166 4YY 0.00084 -0.00024 -0.00013 -0.00015 -0.00011 167 4ZZ -0.00024 0.00024 0.00000 0.00009 0.00007 168 4XY 0.00014 0.00000 -0.00029 0.00002 -0.00012 169 4XZ -0.00015 0.00009 -0.00002 0.00004 0.00001 170 4YZ 0.00011 -0.00007 -0.00012 -0.00001 -0.00027 171 21 C 1S -0.00696 0.00039 0.00346 -0.00128 0.00312 172 2S 0.01278 -0.00095 -0.00652 0.00176 -0.00586 173 2PX -0.01219 0.00035 -0.00201 0.00188 0.00456 174 2PY 0.01037 -0.00155 -0.00371 0.00116 -0.00425 175 2PZ -0.00975 0.00864 0.00407 0.00327 -0.00295 176 3S 0.01017 0.00085 -0.00483 0.00059 -0.00461 177 3PX -0.00464 0.00017 -0.00162 0.00134 0.00242 178 3PY 0.00150 0.00026 -0.00228 -0.00017 -0.00217 179 3PZ -0.00391 0.00162 0.00294 0.00143 -0.00306 180 4XX 0.00011 -0.00055 0.00078 0.00001 -0.00004 181 4YY -0.00023 -0.00043 -0.00059 -0.00028 -0.00049 182 4ZZ -0.00002 0.00087 -0.00002 0.00032 0.00070 183 4XY -0.00090 0.00038 -0.00034 -0.00020 0.00059 184 4XZ 0.00092 -0.00018 0.00019 -0.00002 0.00028 185 4YZ -0.00083 0.00005 0.00050 -0.00026 -0.00050 186 22 H 1S 0.00015 0.00587 -0.00053 0.00274 -0.00175 187 2S -0.00156 0.00649 -0.00153 0.00223 0.00289 188 23 H 1S -0.00056 -0.00255 -0.00181 0.00101 -0.00002 189 2S -0.00314 -0.00312 0.00187 0.00033 -0.00091 156 157 158 159 160 156 20 O 1S 2.07618 157 2S -0.17850 0.50285 158 2PX -0.01012 0.02391 0.64518 159 2PY 0.03985 -0.07526 -0.03027 0.65552 160 2PZ -0.00662 0.00650 -0.14435 -0.03042 0.72003 161 3S -0.25094 0.60228 0.03554 -0.21791 0.06696 162 3PX -0.00709 0.01618 0.40757 -0.04037 -0.16151 163 3PY 0.02454 -0.04683 -0.03972 0.42120 -0.02520 164 3PZ -0.00545 0.00597 -0.14837 -0.03572 0.47188 165 4XX -0.01517 -0.00285 -0.01111 -0.00441 0.00269 166 4YY -0.01259 -0.00846 0.00201 0.03992 -0.00151 167 4ZZ -0.01339 -0.00664 0.00487 -0.00508 -0.00916 168 4XY -0.00150 0.00339 0.02749 -0.00690 -0.00421 169 4XZ -0.00389 0.00827 -0.00345 0.00140 -0.00621 170 4YZ -0.00128 0.00263 -0.00364 -0.00359 0.02891 171 21 C 1S 0.00253 -0.00450 -0.02610 -0.05682 -0.02104 172 2S -0.00045 -0.00086 0.05365 0.12360 0.04226 173 2PX 0.01572 -0.03885 -0.06911 -0.15489 -0.05136 174 2PY 0.02596 -0.06157 -0.13531 -0.21706 -0.12356 175 2PZ 0.01276 -0.02999 -0.05518 -0.13008 -0.04661 176 3S 0.03009 -0.07563 0.02991 0.09729 0.02574 177 3PX -0.00454 0.00988 -0.00338 -0.06171 -0.04222 178 3PY 0.00231 -0.00225 -0.05782 -0.02656 -0.05453 179 3PZ -0.00387 0.00777 -0.06280 -0.04976 0.04118 180 4XX 0.00192 -0.00407 -0.02266 0.00310 0.00990 181 4YY -0.00582 0.01412 0.01558 -0.00317 0.01267 182 4ZZ 0.00241 -0.00458 0.00570 -0.00097 -0.02451 183 4XY -0.00411 0.00982 -0.00384 0.02103 0.01712 184 4XZ -0.00150 0.00388 0.00240 0.01231 -0.00463 185 4YZ -0.00372 0.00905 0.01699 0.01808 -0.01138 186 22 H 1S 0.00931 -0.02050 0.01839 -0.01623 -0.06943 187 2S 0.00624 -0.01121 0.06938 -0.03109 -0.15345 188 23 H 1S 0.00961 -0.02408 -0.06455 -0.01488 0.03282 189 2S 0.00437 -0.01290 -0.11552 -0.03396 0.08038 161 162 163 164 165 161 3S 0.78063 162 3PX 0.01998 0.26925 163 3PY -0.13601 -0.03755 0.27237 164 3PZ 0.04963 -0.13932 -0.02462 0.31721 165 4XX -0.00429 -0.00625 -0.00238 0.00250 0.00091 166 4YY -0.01843 -0.00010 0.02518 -0.00240 -0.00023 167 4ZZ -0.00830 0.00388 -0.00333 -0.00595 0.00005 168 4XY 0.00447 0.01702 -0.00530 -0.00483 -0.00031 169 4XZ 0.00784 -0.00159 0.00119 -0.00353 0.00009 170 4YZ 0.00454 -0.00471 -0.00263 0.01831 0.00020 171 21 C 1S 0.02394 -0.00777 -0.03328 -0.00558 -0.00018 172 2S -0.05728 0.01834 0.07207 0.01214 -0.00015 173 2PX -0.02304 -0.04536 -0.09128 -0.01385 0.00923 174 2PY -0.03410 -0.05824 -0.13549 -0.05916 0.00196 175 2PZ -0.02412 -0.01632 -0.07888 -0.03751 -0.00008 176 3S -0.14015 0.00660 0.05667 0.00327 0.00152 177 3PX 0.01962 0.00008 -0.03676 -0.02179 0.00286 178 3PY 0.00606 -0.02770 -0.01395 -0.02856 0.00041 179 3PZ 0.02120 -0.03908 -0.02885 0.02867 0.00036 180 4XX -0.00569 -0.01591 0.00256 0.00882 0.00070 181 4YY 0.02215 0.00911 -0.00229 0.00757 -0.00058 182 4ZZ -0.00932 0.00641 -0.00078 -0.01723 -0.00021 183 4XY 0.00853 -0.00520 0.01361 0.01057 0.00001 184 4XZ 0.00184 0.00184 0.00745 -0.00348 -0.00048 185 4YZ 0.00750 0.01056 0.01159 -0.00940 -0.00037 186 22 H 1S -0.04837 0.02302 -0.01172 -0.05865 -0.00113 187 2S -0.03388 0.06501 -0.02162 -0.11347 -0.00189 188 23 H 1S -0.03548 -0.05461 -0.00709 0.03276 0.00590 189 2S -0.00271 -0.08797 -0.01715 0.06950 0.00509 166 167 168 169 170 166 4YY 0.00284 167 4ZZ -0.00017 0.00079 168 4XY -0.00023 0.00027 0.00152 169 4XZ -0.00003 0.00010 -0.00013 0.00046 170 4YZ -0.00015 -0.00026 0.00008 -0.00022 0.00145 171 21 C 1S -0.00693 0.00037 -0.00346 -0.00130 -0.00314 172 2S 0.01273 -0.00091 0.00653 0.00179 0.00591 173 2PX -0.01218 0.00032 0.00198 0.00188 -0.00462 174 2PY -0.01029 0.00149 -0.00371 -0.00119 -0.00430 175 2PZ -0.00980 0.00867 -0.00410 0.00325 0.00286 176 3S 0.01013 0.00087 0.00484 0.00061 0.00465 177 3PX -0.00463 0.00016 0.00160 0.00134 -0.00244 178 3PY -0.00146 -0.00028 -0.00227 0.00015 -0.00218 179 3PZ -0.00393 0.00164 -0.00295 0.00142 0.00302 180 4XX 0.00011 -0.00055 -0.00078 0.00001 0.00004 181 4YY -0.00024 -0.00042 0.00059 -0.00028 0.00049 182 4ZZ -0.00001 0.00087 0.00002 0.00032 -0.00071 183 4XY 0.00090 -0.00037 -0.00034 0.00020 0.00059 184 4XZ 0.00093 -0.00019 -0.00019 -0.00002 -0.00028 185 4YZ 0.00083 -0.00006 0.00051 0.00026 -0.00049 186 22 H 1S 0.00014 0.00589 0.00052 0.00274 0.00173 187 2S -0.00154 0.00648 0.00152 0.00224 -0.00292 188 23 H 1S -0.00057 -0.00255 0.00180 0.00101 0.00003 189 2S -0.00314 -0.00312 -0.00188 0.00033 0.00091 171 172 173 174 175 171 21 C 1S 2.05026 172 2S -0.06625 0.34527 173 2PX -0.01677 0.03085 0.41376 174 2PY 0.00003 -0.00004 -0.00001 0.28615 175 2PZ -0.01391 0.02448 -0.04564 -0.00027 0.43024 176 3S -0.15485 0.26801 0.04862 -0.00009 0.04447 177 3PX -0.00885 0.02082 0.15120 -0.00003 -0.01032 178 3PY 0.00003 -0.00005 -0.00004 0.07633 -0.00013 179 3PZ -0.00985 0.01968 -0.00460 -0.00013 0.14692 180 4XX -0.01755 -0.00015 0.01936 0.00000 -0.01354 181 4YY -0.01289 -0.01084 -0.01728 0.00011 -0.01425 182 4ZZ -0.01808 0.00087 -0.00529 -0.00010 0.02498 183 4XY 0.00000 0.00000 0.00000 -0.02186 -0.00002 184 4XZ 0.00141 -0.00310 -0.01689 -0.00003 -0.00728 185 4YZ 0.00001 -0.00003 -0.00002 -0.01759 -0.00011 186 22 H 1S -0.06117 0.12669 -0.04754 -0.00049 0.27269 187 2S -0.01243 0.03678 -0.05629 -0.00040 0.22141 188 23 H 1S -0.06080 0.12645 0.26026 0.00004 -0.09722 189 2S -0.01284 0.03653 0.20702 0.00006 -0.09000 176 177 178 179 180 176 3S 0.24104 177 3PX 0.01740 0.06178 178 3PY -0.00004 -0.00002 0.02824 179 3PZ 0.01837 -0.00186 -0.00007 0.06597 180 4XX 0.00195 0.00498 -0.00001 -0.00070 0.00298 181 4YY -0.01285 -0.00564 0.00003 -0.00463 -0.00106 182 4ZZ 0.00369 -0.00020 -0.00002 0.00437 -0.00152 183 4XY 0.00000 0.00000 -0.00446 -0.00001 0.00000 184 4XZ -0.00487 -0.00561 0.00000 -0.00354 -0.00051 185 4YZ -0.00003 -0.00001 -0.00322 -0.00002 0.00000 186 22 H 1S 0.11462 -0.00620 -0.00016 0.08428 -0.01191 187 2S 0.03796 -0.00509 -0.00009 0.04643 -0.01577 188 23 H 1S 0.11099 0.09152 -0.00003 -0.01243 0.01811 189 2S 0.03442 0.06489 -0.00004 -0.00122 0.01906 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00126 0.00313 183 4XY 0.00000 0.00000 0.00256 184 4XZ 0.00070 0.00017 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00089 0.00000 0.00235 186 22 H 1S -0.01208 0.02013 0.00001 -0.00306 -0.00007 187 2S -0.00799 0.02236 0.00001 0.00001 -0.00007 188 23 H 1S -0.01218 -0.00986 0.00000 -0.00985 0.00000 189 2S -0.00778 -0.01302 0.00000 -0.00807 0.00002 186 187 188 189 186 22 H 1S 0.22259 187 2S 0.17751 0.18520 188 23 H 1S -0.04415 -0.08442 0.22294 189 2S -0.07675 -0.10989 0.17146 0.16170 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.01340 0.32268 3 2PX 0.00000 0.00000 0.37614 4 2PY 0.00000 0.00000 0.00000 0.41173 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38732 6 3S -0.03014 0.20195 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10025 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07898 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10129 10 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00211 0.00000 0.00000 0.00000 12 4ZZ -0.00123 -0.00448 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 -0.00057 -0.00139 -0.00061 -0.00088 17 2S -0.00053 0.01124 0.02023 0.00930 0.01267 18 2PX -0.00131 0.02032 0.00205 0.01752 0.03745 19 2PY -0.00063 0.00870 0.01708 -0.00044 0.00694 20 2PZ -0.00089 0.01335 0.03185 0.00919 0.00068 21 3S -0.00052 0.01125 0.02300 0.00567 0.01237 22 3PX -0.00090 0.01199 0.00117 0.00774 0.01947 23 3PY -0.00052 0.00623 0.00729 -0.00016 0.00224 24 3PZ -0.00035 0.00404 0.01353 0.00385 0.00206 25 4XX -0.00003 0.00053 -0.00101 0.00076 0.00130 26 4YY 0.00002 -0.00043 -0.00025 -0.00023 -0.00017 27 4ZZ 0.00000 -0.00018 0.00037 0.00015 -0.00069 28 4XY -0.00007 0.00081 0.00030 -0.00002 0.00116 29 4XZ -0.00012 0.00120 0.00040 0.00093 0.00003 30 4YZ -0.00006 0.00064 0.00120 -0.00001 0.00007 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00031 -0.00006 33 2PX 0.00000 -0.00010 0.00001 -0.00025 -0.00010 34 2PY 0.00000 -0.00024 -0.00003 -0.00052 -0.00004 35 2PZ 0.00000 -0.00006 -0.00007 -0.00011 0.00000 36 3S 0.00003 -0.00116 -0.00125 -0.00158 -0.00089 37 3PX 0.00003 -0.00083 -0.00001 -0.00122 -0.00095 38 3PY 0.00004 -0.00145 -0.00065 0.00080 -0.00030 39 3PZ 0.00004 -0.00058 -0.00110 -0.00152 -0.00023 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 -0.00048 0.00000 -0.00260 0.00000 47 2S -0.00048 0.00983 0.00000 0.04013 0.00000 48 2PX 0.00000 0.00000 0.01252 0.00000 0.00000 49 2PY -0.00260 0.04013 0.00000 0.09630 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01027 51 3S -0.00020 0.01187 0.00000 0.03131 0.00001 52 3PX 0.00000 0.00000 0.02373 0.00001 0.00000 53 3PY -0.00168 0.02396 -0.00001 0.01764 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.01948 55 4XX 0.00000 -0.00044 0.00000 -0.00107 0.00000 56 4YY -0.00026 0.00350 0.00000 0.00205 0.00000 57 4ZZ 0.00000 -0.00045 0.00000 -0.00108 0.00000 58 4XY 0.00000 0.00000 0.00200 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 0.00211 61 5 H 1S -0.00203 0.03113 0.02935 0.02455 0.04432 62 2S -0.00130 0.01231 0.01961 0.01580 0.03019 63 6 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 64 2S 0.00020 -0.00270 -0.00101 -0.00827 -0.00140 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 67 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 70 3S 0.00002 -0.00048 -0.00261 0.00000 -0.00017 71 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 72 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 73 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 74 4XX 0.00000 0.00000 0.00005 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 -0.00003 0.00000 -0.00001 81 2S 0.00000 -0.00010 -0.00092 0.00006 -0.00013 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 84 2PX 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 87 3S 0.00001 -0.00016 -0.00112 -0.00012 -0.00009 88 3PX 0.00001 -0.00037 -0.00272 -0.00029 -0.00023 89 3PY 0.00000 -0.00005 0.00086 0.00001 0.00008 90 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 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 0.00017 -0.00001 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00002 0.00051 0.00001 101 12 H 1S 0.00000 -0.00016 -0.00017 -0.00044 -0.00007 102 2S 0.00017 -0.00235 -0.00239 -0.00630 -0.00032 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 108 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 109 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 110 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00009 111 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 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 0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 124 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 127 3S 0.00003 -0.00073 -0.00009 0.00002 -0.00374 128 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 129 3PY 0.00000 0.00003 0.00001 0.00012 0.00009 130 3PZ 0.00012 -0.00212 -0.00313 0.00004 -0.00192 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 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 0.00015 0.00002 0.00002 0.00040 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00001 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00002 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 6 7 8 9 10 6 3S 0.25641 7 3PX 0.00000 0.11414 8 3PY 0.00000 0.00000 0.06129 9 3PZ 0.00000 0.00000 0.00000 0.10678 10 4XX -0.00336 0.00000 0.00000 0.00000 0.00089 11 4YY -0.00181 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00183 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 0.00096 -0.00030 -0.00034 0.00043 -0.00003 17 2S 0.00474 0.01019 0.00245 0.00223 0.00043 18 2PX 0.00967 0.00205 0.01167 0.01557 -0.00079 19 2PY 0.01169 0.00730 0.00106 0.00051 0.00069 20 2PZ 0.00543 0.01117 0.00379 0.00352 0.00098 21 3S -0.02018 0.01070 -0.00088 -0.00137 0.00122 22 3PX -0.00122 0.01233 0.00972 0.01462 -0.00115 23 3PY 0.00449 0.00358 0.00213 -0.00102 0.00051 24 3PZ -0.00160 0.00864 0.00029 0.01110 0.00142 25 4XX 0.00117 -0.00155 0.00070 0.00184 -0.00001 26 4YY -0.00156 -0.00031 -0.00043 -0.00019 -0.00005 27 4ZZ 0.00065 0.00156 -0.00022 -0.00119 0.00005 28 4XY 0.00020 0.00001 0.00000 0.00014 -0.00003 29 4XZ 0.00042 -0.00002 0.00017 0.00003 -0.00002 30 4YZ 0.00019 0.00017 -0.00001 0.00003 0.00000 31 3 C 1S -0.00004 -0.00008 0.00010 -0.00005 0.00000 32 2S -0.00114 0.00063 -0.00277 -0.00014 0.00000 33 2PX 0.00125 -0.00035 0.00121 0.00003 0.00000 34 2PY -0.00555 -0.00009 -0.00556 0.00005 0.00000 35 2PZ 0.00040 -0.00007 -0.00031 -0.00055 0.00000 36 3S -0.00134 -0.00107 -0.00400 0.00038 -0.00001 37 3PX 0.00417 -0.00226 0.00339 -0.00078 0.00009 38 3PY -0.00733 -0.00087 -0.00179 0.00070 0.00001 39 3PZ -0.00092 -0.00202 -0.00271 -0.00302 -0.00006 40 4XX -0.00005 -0.00017 -0.00005 0.00021 0.00000 41 4YY 0.00045 0.00004 0.00068 -0.00003 0.00000 42 4ZZ -0.00015 0.00013 -0.00026 -0.00009 0.00000 43 4XY 0.00010 0.00000 0.00012 0.00003 0.00000 44 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S -0.00020 0.00000 -0.00168 0.00000 0.00000 47 2S 0.01185 0.00000 0.02391 0.00000 -0.00044 48 2PX 0.00000 0.02372 0.00001 0.00000 0.00000 49 2PY 0.03134 -0.00001 0.01765 -0.00001 -0.00107 50 2PZ -0.00001 0.00000 -0.00001 0.01950 0.00000 51 3S -0.00808 0.00000 0.01024 0.00001 -0.00152 52 3PX 0.00000 0.03719 0.00001 0.00000 0.00000 53 3PY 0.01030 -0.00001 0.00165 0.00000 -0.00160 54 3PZ -0.00001 0.00000 0.00000 0.02986 0.00000 55 4XX -0.00151 0.00000 -0.00160 0.00000 0.00001 56 4YY 0.00390 0.00000 0.00105 0.00000 -0.00003 57 4ZZ -0.00126 0.00000 -0.00109 0.00000 0.00001 58 4XY 0.00000 0.00085 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 0.00093 0.00000 61 5 H 1S 0.04487 0.00943 0.01066 0.01904 -0.00018 62 2S 0.03977 0.00699 0.00821 0.01796 0.00056 63 6 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 64 2S -0.01709 0.00085 -0.01372 -0.00028 0.00012 65 7 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 66 2S -0.00074 -0.00282 0.00000 -0.00009 0.00000 67 2PX 0.00009 -0.00270 0.00000 -0.00030 0.00004 68 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 69 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 70 3S -0.00103 -0.01250 0.00000 -0.00088 0.00011 71 3PX -0.00160 -0.00533 0.00000 -0.00031 0.00058 72 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 73 3PZ -0.00012 -0.00115 0.00000 0.00098 0.00007 74 4XX -0.00007 0.00048 0.00000 0.00008 0.00000 75 4YY 0.00002 -0.00007 0.00000 -0.00001 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 78 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 81 2S 0.00016 -0.00243 0.00037 -0.00133 -0.00007 82 9 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 83 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 84 2PX -0.00080 -0.00359 -0.00061 -0.00027 0.00000 85 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 86 2PZ -0.00005 -0.00034 -0.00003 0.00032 0.00000 87 3S -0.00179 -0.00691 -0.00140 -0.00056 0.00001 88 3PX -0.00275 -0.01051 -0.00185 -0.00110 0.00002 89 3PY 0.00000 0.00393 -0.00003 0.00034 -0.00001 90 3PZ -0.00045 -0.00164 -0.00023 0.00224 0.00000 91 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 92 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 93 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 95 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 96 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 98 2S 0.00013 0.00134 0.00026 0.00050 0.00001 99 11 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 100 2S 0.00214 0.00014 0.00379 -0.00002 0.00000 101 12 H 1S -0.00434 -0.00163 -0.00082 -0.00046 -0.00001 102 2S -0.01432 -0.00558 -0.00281 -0.00005 -0.00027 103 13 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 104 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 105 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 106 2PY -0.00022 -0.00036 0.00008 0.00011 0.00000 107 2PZ -0.00141 -0.00004 -0.00079 -0.00142 0.00000 108 3S -0.00429 -0.00060 -0.00230 -0.00141 -0.00002 109 3PX -0.00050 0.00001 -0.00074 -0.00024 -0.00001 110 3PY -0.00143 -0.00139 0.00003 0.00079 -0.00002 111 3PZ -0.00502 0.00021 -0.00236 -0.00299 0.00001 112 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 113 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 114 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 115 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 117 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 119 2S 0.00034 0.00028 0.00037 -0.00009 0.00000 120 15 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 121 2S 0.00058 -0.00013 -0.00023 0.00167 0.00000 122 16 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 123 2S -0.00038 0.00021 -0.00003 -0.00209 0.00000 124 2PX -0.00079 0.00012 -0.00007 -0.00211 0.00000 125 2PY -0.00002 -0.00002 0.00018 0.00001 0.00000 126 2PZ 0.00011 -0.00019 -0.00013 0.00053 0.00000 127 3S 0.00221 0.00333 -0.00014 -0.01006 0.00009 128 3PX -0.00090 0.00003 -0.00012 -0.00262 0.00000 129 3PY 0.00009 -0.00005 0.00091 0.00015 0.00000 130 3PZ 0.00225 -0.00113 -0.00012 0.00159 0.00000 131 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 132 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 133 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00007 -0.00003 0.00001 0.00029 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 -0.00003 0.00004 0.00014 0.00000 138 2S 0.00087 -0.00066 0.00044 0.00250 -0.00001 139 18 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 140 2S -0.00113 0.00026 -0.00007 -0.00368 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 0.00002 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 0.00004 0.00014 0.00002 -0.00001 0.00000 147 3PX 0.00011 0.00055 0.00009 -0.00005 0.00000 148 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 149 3PZ -0.00001 -0.00005 0.00000 -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 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 161 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 162 3PX 0.00019 0.00051 0.00010 0.00001 0.00000 163 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 164 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 165 4XX 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00006 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 -0.00005 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 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00004 0.00083 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 16 2 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 17 2S -0.00044 0.00006 0.00083 0.00097 0.00069 18 2PX -0.00029 0.00047 0.00025 0.00038 0.00128 19 2PY -0.00024 0.00022 -0.00001 0.00102 -0.00001 20 2PZ -0.00034 -0.00053 0.00120 -0.00006 0.00005 21 3S -0.00080 -0.00051 0.00050 0.00026 0.00033 22 3PX 0.00014 0.00083 -0.00001 -0.00001 0.00030 23 3PY -0.00057 -0.00022 -0.00001 0.00009 0.00003 24 3PZ -0.00055 -0.00081 0.00025 0.00002 0.00004 25 4XX -0.00003 0.00001 0.00000 0.00001 -0.00008 26 4YY 0.00004 -0.00005 0.00000 -0.00010 0.00000 27 4ZZ -0.00005 0.00001 -0.00010 0.00001 -0.00002 28 4XY 0.00000 -0.00004 0.00001 0.00000 0.00001 29 4XZ -0.00004 0.00001 -0.00002 0.00004 0.00001 30 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 36 3S 0.00010 0.00004 0.00015 0.00001 0.00009 37 3PX -0.00007 -0.00002 0.00001 0.00000 0.00017 38 3PY 0.00013 0.00001 0.00015 0.00001 0.00005 39 3PZ 0.00006 0.00005 0.00011 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00350 -0.00045 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00200 0.00000 0.00000 49 2PY 0.00205 -0.00108 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00211 51 3S 0.00391 -0.00126 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00085 0.00000 0.00000 53 3PY 0.00105 -0.00109 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 55 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 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 -0.00020 61 5 H 1S -0.00077 0.00105 0.00139 0.00184 0.00208 62 2S -0.00125 0.00200 0.00032 0.00032 0.00048 63 6 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 64 2S -0.00015 0.00013 0.00015 0.00000 0.00023 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 0.00000 0.00000 0.00000 0.00000 71 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 72 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 73 3PZ -0.00001 -0.00001 0.00000 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 0.00001 0.00004 -0.00002 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 -0.00002 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 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 0.00000 -0.00001 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 111 3PZ -0.00002 0.00003 -0.00003 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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 127 3S -0.00011 0.00018 0.00000 0.00007 0.00000 128 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 129 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 130 3PZ -0.00013 0.00050 -0.00001 0.00018 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 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 -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 16 17 18 19 20 16 2 C 1S 2.05539 17 2S -0.01307 0.32427 18 2PX 0.00000 0.00000 0.36202 19 2PY 0.00000 0.00000 0.00000 0.40931 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38255 21 3S -0.03817 0.23922 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10862 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07770 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09772 25 4XX -0.00091 -0.00869 0.00000 0.00000 0.00000 26 4YY -0.00143 0.00094 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00513 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 -0.00090 0.00000 -0.00118 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00001 0.00000 38 3PY 0.00013 -0.00076 0.00000 0.00115 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 -0.00009 -0.00010 -0.00024 -0.00006 48 2PX 0.00000 0.00000 0.00001 -0.00003 -0.00007 49 2PY 0.00000 -0.00031 -0.00025 -0.00052 -0.00011 50 2PZ 0.00000 -0.00006 -0.00010 -0.00004 0.00000 51 3S -0.00004 -0.00114 0.00126 -0.00555 0.00040 52 3PX -0.00008 0.00063 -0.00037 -0.00008 -0.00007 53 3PY 0.00010 -0.00277 0.00123 -0.00559 -0.00029 54 3PZ -0.00005 -0.00014 0.00002 0.00006 -0.00056 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 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00006 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 61 5 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 62 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00023 0.00018 0.00012 65 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00000 -0.00022 0.00044 0.00006 0.00014 67 2PX 0.00000 0.00019 0.00407 0.00072 0.00177 68 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 69 2PZ 0.00000 0.00024 0.00283 0.00031 0.00070 70 3S 0.00026 -0.00044 0.00420 0.00165 -0.00085 71 3PX 0.00004 -0.00086 0.00891 0.00223 0.00757 72 3PY 0.00000 -0.00060 0.00145 0.00047 0.00107 73 3PZ 0.00006 0.00096 0.01018 0.00112 0.00028 74 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 75 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 76 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 77 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 78 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 79 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 80 8 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 81 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00253 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 -0.00003 -0.00002 -0.00001 86 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 87 3S 0.00000 -0.00039 -0.00020 -0.00091 0.00021 88 3PX 0.00002 -0.00048 -0.00020 -0.00027 -0.00038 89 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 90 3PZ 0.00000 -0.00036 -0.00038 -0.00021 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 0.00002 0.00004 0.00005 0.00006 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 -0.00195 0.03087 0.00197 0.09590 0.00076 102 2S -0.00124 0.01241 0.00046 0.06346 0.00053 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 107 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00006 108 3S -0.00002 -0.00047 -0.00034 -0.00343 -0.00016 109 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 110 3PY 0.00008 -0.00196 -0.00015 -0.00453 -0.00167 111 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00034 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00003 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00011 0.00015 0.00007 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00008 0.00001 0.00012 0.00023 122 16 C 1S 0.00000 -0.00020 -0.00011 -0.00025 -0.00101 123 2S -0.00021 0.00538 0.00223 0.00439 0.01948 124 2PX -0.00009 0.00171 0.00027 0.00087 0.00652 125 2PY -0.00020 0.00391 0.00071 -0.00066 0.01302 126 2PZ -0.00122 0.02455 0.00740 0.01421 0.04595 127 3S 0.00031 0.00614 0.00485 0.00938 0.01908 128 3PX -0.00007 0.00174 0.00079 0.00055 0.00368 129 3PY -0.00031 0.00269 0.00068 0.00022 0.00699 130 3PZ -0.00109 0.01933 0.00312 0.00765 0.01584 131 4XX 0.00000 -0.00029 0.00003 -0.00007 -0.00044 132 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00035 133 4ZZ -0.00008 0.00168 0.00056 0.00110 0.00032 134 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 135 4XZ -0.00002 0.00041 0.00051 0.00020 0.00056 136 4YZ -0.00005 0.00084 0.00021 0.00006 0.00128 137 17 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 138 2S 0.00019 -0.00269 -0.00597 -0.00013 -0.00244 139 18 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 140 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00647 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 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00035 0.00000 0.00002 162 3PX 0.00001 -0.00036 -0.00225 -0.00004 -0.00008 163 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 164 3PZ 0.00000 -0.00002 -0.00024 -0.00001 0.00012 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 0.00004 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 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 0.00004 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.32204 22 3PX 0.00000 0.11529 23 3PY 0.00000 0.00000 0.06045 24 3PZ 0.00000 0.00000 0.00000 0.09831 25 4XX -0.00705 0.00000 0.00000 0.00000 0.00146 26 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 0.00000 0.00013 0.00000 0.00000 32 2S -0.00090 0.00000 -0.00077 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00118 -0.00001 0.00115 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00537 0.00000 -0.00187 0.00000 0.00001 37 3PX 0.00000 -0.00718 0.00000 0.00000 0.00000 38 3PY -0.00184 0.00000 0.00506 0.00001 0.00000 39 3PZ 0.00000 0.00000 -0.00001 -0.00422 0.00000 40 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 C 1S 0.00003 0.00003 0.00004 0.00004 0.00000 47 2S -0.00116 -0.00082 -0.00145 -0.00057 0.00000 48 2PX -0.00124 -0.00001 -0.00066 -0.00108 -0.00001 49 2PY -0.00160 -0.00121 0.00078 -0.00153 -0.00001 50 2PZ -0.00088 -0.00094 -0.00029 -0.00024 0.00001 51 3S -0.00135 0.00418 -0.00735 -0.00093 -0.00005 52 3PX -0.00107 -0.00231 -0.00089 -0.00201 -0.00017 53 3PY -0.00402 0.00341 -0.00183 -0.00271 -0.00005 54 3PZ 0.00039 -0.00079 0.00072 -0.00305 0.00020 55 4XX -0.00001 0.00009 0.00001 -0.00006 0.00000 56 4YY 0.00010 -0.00007 0.00014 0.00006 0.00000 57 4ZZ 0.00004 -0.00002 0.00001 0.00005 0.00000 58 4XY 0.00015 0.00001 0.00015 0.00010 0.00000 59 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00009 0.00017 0.00005 0.00002 0.00000 61 5 H 1S -0.00419 -0.00265 -0.00011 -0.00110 0.00003 62 2S -0.01532 -0.01113 -0.00024 -0.00438 0.00020 63 6 H 1S 0.00011 0.00013 0.00006 0.00007 0.00000 64 2S 0.00174 0.00165 0.00107 0.00078 0.00000 65 7 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 66 2S 0.00034 -0.00046 0.00082 0.00140 0.00007 67 2PX 0.00121 0.00902 0.00163 0.00725 0.00014 68 2PY 0.00004 0.00101 -0.00014 0.00103 0.00006 69 2PZ 0.00303 0.00849 0.00147 0.00052 0.00010 70 3S 0.00288 0.00398 0.00266 0.00240 0.00053 71 3PX 0.00414 0.00973 0.00333 0.01445 0.00057 72 3PY 0.00014 0.00212 -0.00030 0.00219 0.00019 73 3PZ 0.00487 0.01517 0.00191 -0.00263 0.00044 74 4XX 0.00097 0.00079 0.00036 0.00082 -0.00001 75 4YY -0.00023 -0.00021 -0.00006 -0.00018 0.00000 76 4ZZ -0.00038 -0.00023 -0.00018 -0.00020 0.00000 77 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 78 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 79 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 80 8 H 1S -0.00130 -0.00214 0.00003 -0.00122 0.00001 81 2S -0.00745 -0.00686 0.00016 -0.00696 0.00007 82 9 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 83 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 84 2PX 0.00019 -0.00038 0.00075 -0.00006 0.00000 85 2PY -0.00020 -0.00073 -0.00007 -0.00054 0.00000 86 2PZ -0.00005 -0.00049 0.00028 0.00000 0.00000 87 3S -0.00050 -0.00096 -0.00001 0.00042 0.00006 88 3PX -0.00052 -0.00112 0.00118 -0.00112 0.00010 89 3PY -0.00126 -0.00020 -0.00084 -0.00026 -0.00010 90 3PZ 0.00024 -0.00217 0.00118 -0.00010 0.00010 91 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 92 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 93 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 94 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 95 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 96 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 98 2S 0.00026 0.00060 0.00004 0.00065 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 101 12 H 1S 0.04336 0.00040 0.04368 0.00039 -0.00104 102 2S 0.02278 -0.00096 0.04288 0.00003 -0.00178 103 13 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 104 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 105 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 106 2PY -0.00129 -0.00019 -0.00118 -0.00180 0.00000 107 2PZ 0.00030 -0.00021 0.00204 -0.00047 0.00000 108 3S -0.00128 -0.00153 -0.00630 0.00103 -0.00004 109 3PX -0.00029 0.00020 -0.00017 0.00011 0.00000 110 3PY -0.00401 -0.00068 -0.00407 -0.00304 -0.00004 111 3PZ 0.00092 -0.00048 0.00299 -0.00017 -0.00005 112 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 113 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 114 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 115 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 116 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 117 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 118 14 H 1S 0.00004 0.00005 -0.00005 0.00003 0.00000 119 2S 0.00051 0.00091 -0.00014 0.00000 0.00000 120 15 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 121 2S -0.00007 0.00004 -0.00033 0.00190 0.00001 122 16 C 1S -0.00010 -0.00012 -0.00034 -0.00060 0.00000 123 2S 0.00512 0.00153 0.00365 0.01109 -0.00028 124 2PX 0.00184 0.00049 0.00002 0.00182 0.00003 125 2PY 0.00316 0.00033 -0.00175 0.00752 -0.00003 126 2PZ 0.02175 0.00373 0.00271 0.01228 -0.00059 127 3S 0.00007 0.00619 0.00687 0.00318 -0.00076 128 3PX 0.00116 0.00055 -0.00016 0.00160 -0.00018 129 3PY 0.00292 0.00025 -0.00222 0.00496 -0.00016 130 3PZ 0.00803 0.00183 -0.00019 0.00194 -0.00045 131 4XX -0.00101 -0.00024 -0.00002 -0.00004 0.00002 132 4YY -0.00040 -0.00013 -0.00036 -0.00016 -0.00001 133 4ZZ 0.00251 0.00059 0.00056 -0.00041 -0.00004 134 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 135 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 136 4YZ 0.00033 0.00004 0.00026 0.00018 -0.00002 137 17 H 1S -0.00206 -0.00186 0.00010 0.00006 0.00003 138 2S -0.01203 -0.01218 -0.00024 0.00533 0.00053 139 18 H 1S -0.00122 -0.00006 0.00016 -0.00550 0.00000 140 2S -0.00413 -0.00073 0.00036 -0.01727 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 143 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 144 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 147 3PX -0.00011 0.00022 -0.00035 0.00000 0.00000 148 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 158 2PX -0.00083 -0.00150 -0.00011 -0.00019 0.00000 159 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 160 2PZ -0.00014 -0.00012 -0.00002 0.00025 0.00000 161 3S -0.00028 0.00054 0.00010 -0.00022 -0.00001 162 3PX -0.00628 -0.00806 -0.00060 -0.00102 0.00011 163 3PY -0.00022 0.00024 0.00007 -0.00003 0.00000 164 3PZ -0.00099 -0.00082 -0.00010 0.00211 0.00001 165 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 166 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 167 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00001 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 0.00000 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00001 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 177 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 178 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 179 3PZ 0.00003 0.00005 0.00002 0.00016 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 0.00001 0.00001 0.00001 -0.00001 0.00000 187 2S 0.00049 0.00026 0.00032 -0.00023 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00182 27 4ZZ -0.00025 0.00145 28 4XY 0.00000 0.00000 0.00050 29 4XZ 0.00000 0.00000 0.00000 0.00080 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 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 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 38 3PY -0.00003 -0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00001 0.00000 0.00001 48 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 49 2PY 0.00014 -0.00001 0.00006 0.00000 0.00004 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00045 -0.00015 0.00010 -0.00001 0.00005 52 3PX 0.00004 0.00013 0.00000 -0.00001 0.00005 53 3PY 0.00068 -0.00027 0.00012 0.00000 0.00006 54 3PZ -0.00003 -0.00009 0.00003 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 62 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00001 0.00007 0.00001 67 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 68 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 69 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 70 3S -0.00030 0.00002 0.00006 0.00020 0.00000 71 3PX -0.00029 0.00012 0.00007 0.00030 0.00007 72 3PY 0.00001 -0.00006 0.00000 0.00010 0.00000 73 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 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 0.00000 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 -0.00005 0.00007 0.00000 0.00003 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 -0.00005 0.00000 0.00001 0.00001 88 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 89 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 90 3PZ -0.00001 -0.00003 0.00001 0.00000 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 0.00734 -0.00119 0.00026 0.00001 0.00010 102 2S 0.00672 -0.00309 0.00006 0.00000 0.00002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 107 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 108 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 109 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 110 3PY 0.00059 -0.00030 0.00000 -0.00001 0.00018 111 3PZ -0.00001 0.00002 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 -0.00002 0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 122 16 C 1S 0.00001 -0.00009 -0.00001 -0.00002 -0.00004 123 2S -0.00028 0.00176 0.00008 0.00028 0.00073 124 2PX -0.00003 0.00055 0.00002 0.00059 0.00018 125 2PY -0.00005 0.00116 0.00000 0.00016 0.00008 126 2PZ -0.00044 -0.00018 0.00024 0.00038 0.00130 127 3S -0.00146 0.00323 0.00007 0.00015 0.00037 128 3PX -0.00005 0.00035 0.00002 0.00049 0.00004 129 3PY -0.00035 0.00082 0.00000 0.00003 0.00016 130 3PZ -0.00084 0.00001 0.00007 0.00004 0.00019 131 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 132 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 133 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 136 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 138 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 139 18 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 140 2S -0.00013 0.00070 0.00000 0.00009 -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 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.01306 0.32423 33 2PX 0.00000 0.00000 0.36212 34 2PY 0.00000 0.00000 0.00000 0.40925 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38247 36 3S -0.03820 0.23936 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10848 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07772 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09772 40 4XX -0.00091 -0.00867 0.00000 0.00000 0.00000 41 4YY -0.00143 0.00093 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00513 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00053 -0.00132 -0.00062 -0.00089 47 2S -0.00057 0.01122 0.02040 0.00857 0.01338 48 2PX -0.00140 0.02031 0.00216 0.01692 0.03202 49 2PY -0.00060 0.00916 0.01737 -0.00049 0.00908 50 2PZ -0.00088 0.01269 0.03765 0.00685 0.00070 51 3S 0.00096 0.00472 0.00977 0.01158 0.00547 52 3PX -0.00030 0.01024 0.00198 0.00724 0.01123 53 3PY -0.00034 0.00241 0.01159 0.00113 0.00376 54 3PZ 0.00043 0.00220 0.01568 0.00049 0.00349 55 4XX -0.00003 0.00044 -0.00079 0.00068 0.00100 56 4YY 0.00001 -0.00044 -0.00030 -0.00023 -0.00035 57 4ZZ 0.00000 0.00006 0.00047 0.00022 -0.00053 58 4XY -0.00008 0.00082 0.00026 -0.00001 0.00119 59 4XZ -0.00009 0.00098 0.00039 0.00101 -0.00006 60 4YZ -0.00006 0.00068 0.00127 -0.00001 0.00005 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00023 0.00018 0.00012 63 6 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 64 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 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 -0.00003 -0.00002 -0.00001 69 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 70 3S 0.00000 -0.00040 -0.00020 -0.00092 0.00021 71 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00039 72 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 73 3PZ 0.00000 -0.00036 -0.00039 -0.00022 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 0.00002 0.00004 0.00005 0.00006 82 9 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00022 0.00045 0.00006 0.00015 84 2PX 0.00000 0.00019 0.00413 0.00073 0.00181 85 2PY 0.00000 -0.00004 0.00046 -0.00002 0.00011 86 2PZ 0.00000 0.00025 0.00288 0.00032 0.00072 87 3S 0.00026 -0.00045 0.00423 0.00166 -0.00084 88 3PX 0.00004 -0.00086 0.00891 0.00223 0.00763 89 3PY 0.00000 -0.00060 0.00145 0.00049 0.00108 90 3PZ 0.00006 0.00097 0.01021 0.00112 0.00028 91 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 92 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 93 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 94 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 95 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 96 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 97 10 H 1S 0.00000 -0.00005 -0.00010 0.00000 -0.00012 98 2S 0.00007 -0.00111 -0.00184 0.00002 -0.00256 99 11 H 1S -0.00195 0.03086 0.00201 0.09590 0.00070 100 2S -0.00123 0.01239 0.00048 0.06348 0.00049 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 -0.00011 -0.00025 -0.00100 104 2S -0.00021 0.00538 0.00221 0.00445 0.01944 105 2PX -0.00009 0.00168 0.00028 0.00087 0.00641 106 2PY -0.00020 0.00397 0.00071 -0.00065 0.01318 107 2PZ -0.00122 0.02450 0.00729 0.01439 0.04577 108 3S 0.00031 0.00613 0.00479 0.00948 0.01903 109 3PX -0.00007 0.00172 0.00081 0.00055 0.00362 110 3PY -0.00031 0.00274 0.00068 0.00017 0.00710 111 3PZ -0.00108 0.01929 0.00306 0.00775 0.01576 112 4XX 0.00000 -0.00030 0.00003 -0.00008 -0.00044 113 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00034 114 4ZZ -0.00008 0.00167 0.00055 0.00111 0.00031 115 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 116 4XZ -0.00002 0.00040 0.00051 0.00020 0.00055 117 4YZ -0.00005 0.00085 0.00021 0.00006 0.00130 118 14 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 119 2S 0.00019 -0.00269 -0.00595 -0.00013 -0.00245 120 15 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 121 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 126 2PZ 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 127 3S -0.00002 -0.00047 -0.00033 -0.00344 -0.00016 128 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 129 3PY 0.00008 -0.00196 -0.00014 -0.00456 -0.00166 130 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00033 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00003 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00009 0.00011 0.00015 0.00007 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00001 0.00012 0.00023 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 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00007 -0.00036 0.00000 0.00002 147 3PX 0.00001 -0.00036 -0.00227 -0.00004 -0.00008 148 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 149 3PZ 0.00000 -0.00003 -0.00024 -0.00001 0.00012 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 0.00004 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 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 0.00004 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.32272 37 3PX 0.00000 0.11504 38 3PY 0.00000 0.00000 0.06054 39 3PZ 0.00000 0.00000 0.00000 0.09827 40 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 41 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00411 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00052 -0.00090 -0.00051 -0.00035 -0.00004 47 2S 0.01122 0.01203 0.00615 0.00408 0.00054 48 2PX 0.02311 0.00113 0.00722 0.01359 -0.00101 49 2PY 0.00555 0.00769 -0.00011 0.00381 0.00076 50 2PZ 0.01236 0.01960 0.00221 0.00203 0.00132 51 3S -0.02034 -0.00119 0.00441 -0.00161 0.00118 52 3PX 0.01073 0.01223 0.00353 0.00865 -0.00156 53 3PY -0.00090 0.00966 0.00217 0.00030 0.00070 54 3PZ -0.00147 0.01473 -0.00102 0.01106 0.00185 55 4XX 0.00123 -0.00115 0.00051 0.00143 -0.00001 56 4YY -0.00082 0.00013 -0.00057 -0.00056 -0.00003 57 4ZZ -0.00050 0.00084 -0.00022 -0.00081 0.00001 58 4XY 0.00049 -0.00001 -0.00001 0.00025 0.00000 59 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00001 60 4YZ 0.00033 0.00030 0.00003 0.00004 -0.00008 61 5 H 1S 0.00011 0.00013 0.00005 0.00007 0.00000 62 2S 0.00174 0.00166 0.00106 0.00078 0.00000 63 6 H 1S -0.00418 -0.00265 -0.00010 -0.00110 0.00003 64 2S -0.01532 -0.01113 -0.00022 -0.00441 0.00020 65 7 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 66 2S -0.00014 -0.00024 -0.00008 -0.00016 0.00000 67 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 68 2PY -0.00019 -0.00073 -0.00006 -0.00055 0.00000 69 2PZ -0.00005 -0.00051 0.00029 0.00000 0.00000 70 3S -0.00050 -0.00098 -0.00001 0.00042 0.00006 71 3PX -0.00053 -0.00113 0.00120 -0.00114 0.00010 72 3PY -0.00125 -0.00016 -0.00085 -0.00026 -0.00010 73 3PZ 0.00024 -0.00221 0.00120 -0.00010 0.00011 74 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 75 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 76 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 77 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 78 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 79 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 81 2S 0.00026 0.00059 0.00003 0.00065 0.00000 82 9 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 83 2S 0.00035 -0.00045 0.00083 0.00144 0.00007 84 2PX 0.00125 0.00901 0.00164 0.00730 0.00014 85 2PY 0.00002 0.00101 -0.00013 0.00104 0.00006 86 2PZ 0.00307 0.00851 0.00148 0.00052 0.00010 87 3S 0.00289 0.00392 0.00268 0.00243 0.00053 88 3PX 0.00415 0.00963 0.00332 0.01447 0.00058 89 3PY 0.00013 0.00210 -0.00028 0.00219 0.00019 90 3PZ 0.00491 0.01509 0.00191 -0.00263 0.00044 91 4XX 0.00098 0.00079 0.00036 0.00083 -0.00001 92 4YY -0.00024 -0.00021 -0.00006 -0.00018 0.00000 93 4ZZ -0.00039 -0.00022 -0.00018 -0.00020 0.00000 94 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 95 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 96 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 97 10 H 1S -0.00132 -0.00215 0.00004 -0.00123 0.00001 98 2S -0.00755 -0.00689 0.00017 -0.00701 0.00007 99 11 H 1S 0.04336 0.00042 0.04372 0.00036 -0.00104 100 2S 0.02276 -0.00096 0.04291 0.00001 -0.00178 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00005 -0.00012 0.00001 0.00000 103 13 C 1S -0.00011 -0.00012 -0.00034 -0.00060 0.00000 104 2S 0.00514 0.00151 0.00370 0.01106 -0.00028 105 2PX 0.00181 0.00050 0.00002 0.00179 0.00003 106 2PY 0.00321 0.00033 -0.00176 0.00761 -0.00003 107 2PZ 0.02173 0.00369 0.00278 0.01223 -0.00060 108 3S 0.00005 0.00613 0.00691 0.00319 -0.00076 109 3PX 0.00114 0.00055 -0.00016 0.00158 -0.00018 110 3PY 0.00296 0.00025 -0.00225 0.00502 -0.00017 111 3PZ 0.00795 0.00181 -0.00016 0.00190 -0.00045 112 4XX -0.00101 -0.00024 -0.00002 -0.00005 0.00002 113 4YY -0.00039 -0.00013 -0.00036 -0.00015 -0.00001 114 4ZZ 0.00251 0.00058 0.00057 -0.00041 -0.00004 115 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 116 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 117 4YZ 0.00034 0.00004 0.00025 0.00018 -0.00002 118 14 H 1S -0.00205 -0.00186 0.00011 0.00005 0.00003 119 2S -0.01204 -0.01211 -0.00025 0.00528 0.00053 120 15 H 1S -0.00123 -0.00006 0.00017 -0.00549 0.00000 121 2S -0.00415 -0.00073 0.00036 -0.01721 -0.00002 122 16 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 123 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 124 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 125 2PY -0.00129 -0.00019 -0.00119 -0.00180 0.00000 126 2PZ 0.00030 -0.00021 0.00203 -0.00046 0.00000 127 3S -0.00127 -0.00149 -0.00630 0.00102 -0.00004 128 3PX -0.00028 0.00019 -0.00016 0.00011 0.00000 129 3PY -0.00401 -0.00067 -0.00410 -0.00305 -0.00004 130 3PZ 0.00092 -0.00047 0.00297 -0.00015 -0.00005 131 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 132 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 133 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 134 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 135 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 136 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 137 17 H 1S 0.00003 0.00004 -0.00005 0.00003 0.00000 138 2S 0.00050 0.00091 -0.00014 -0.00001 0.00000 139 18 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 140 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 143 2PX -0.00084 -0.00150 -0.00011 -0.00019 0.00000 144 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 145 2PZ -0.00015 -0.00012 -0.00002 0.00026 0.00000 146 3S -0.00028 0.00055 0.00011 -0.00022 -0.00001 147 3PX -0.00636 -0.00804 -0.00061 -0.00102 0.00011 148 3PY -0.00022 0.00025 0.00005 -0.00003 0.00000 149 3PZ -0.00100 -0.00081 -0.00010 0.00214 0.00001 150 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 151 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 152 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 158 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 159 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 162 3PX -0.00011 0.00022 -0.00036 0.00000 0.00000 163 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 177 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 178 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 179 3PZ 0.00003 0.00005 0.00002 0.00016 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 0.00001 0.00001 0.00001 -0.00001 0.00000 187 2S 0.00050 0.00026 0.00033 -0.00023 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00025 0.00145 43 4XY 0.00000 0.00000 0.00050 44 4XZ 0.00000 0.00000 0.00000 0.00080 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 46 4 C 1S 0.00002 0.00000 -0.00007 -0.00012 -0.00006 47 2S -0.00043 -0.00017 0.00080 0.00121 0.00063 48 2PX -0.00027 0.00038 0.00030 0.00041 0.00119 49 2PY -0.00022 0.00016 -0.00002 0.00092 -0.00001 50 2PZ -0.00018 -0.00069 0.00115 0.00003 0.00007 51 3S -0.00156 0.00065 0.00020 0.00043 0.00019 52 3PX -0.00032 0.00157 0.00000 -0.00002 0.00017 53 3PY -0.00043 -0.00022 0.00000 0.00017 -0.00001 54 3PZ -0.00019 -0.00119 0.00014 0.00003 0.00003 55 4XX -0.00005 0.00005 -0.00003 -0.00002 0.00000 56 4YY 0.00004 -0.00005 0.00000 -0.00004 0.00000 57 4ZZ -0.00005 0.00001 -0.00004 0.00001 -0.00002 58 4XY 0.00000 -0.00010 0.00001 -0.00002 0.00000 59 4XZ -0.00010 0.00001 0.00000 0.00004 0.00000 60 4YZ 0.00000 -0.00002 0.00001 0.00001 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 64 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 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 -0.00005 0.00000 0.00001 0.00001 71 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 72 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 73 3PZ -0.00001 -0.00003 0.00001 0.00000 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 -0.00001 0.00000 0.00001 0.00007 0.00001 84 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 85 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 86 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 87 3S -0.00031 0.00002 0.00006 0.00020 0.00000 88 3PX -0.00029 0.00012 0.00008 0.00030 0.00007 89 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 90 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 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 0.00000 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 -0.00005 0.00007 0.00000 0.00003 0.00000 99 11 H 1S 0.00734 -0.00119 0.00027 0.00001 0.00009 100 2S 0.00672 -0.00309 0.00006 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 -0.00009 -0.00001 -0.00002 -0.00004 104 2S -0.00028 0.00175 0.00008 0.00027 0.00074 105 2PX -0.00003 0.00055 0.00002 0.00060 0.00018 106 2PY -0.00006 0.00117 0.00000 0.00016 0.00007 107 2PZ -0.00044 -0.00019 0.00024 0.00037 0.00132 108 3S -0.00145 0.00323 0.00007 0.00014 0.00038 109 3PX -0.00005 0.00035 0.00003 0.00049 0.00004 110 3PY -0.00036 0.00083 0.00000 0.00003 0.00016 111 3PZ -0.00083 0.00000 0.00007 0.00004 0.00019 112 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 113 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 114 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 117 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 119 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 120 15 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 121 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 128 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 129 3PY 0.00060 -0.00030 0.00000 -0.00001 0.00018 130 3PZ -0.00001 0.00002 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 -0.00002 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 46 47 48 49 50 46 4 C 1S 2.05281 47 2S -0.01339 0.32263 48 2PX 0.00000 0.00000 0.37622 49 2PY 0.00000 0.00000 0.00000 0.41167 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38739 51 3S -0.03015 0.20202 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10031 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07899 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10143 55 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 56 4YY -0.00135 -0.00209 0.00000 0.00000 0.00000 57 4ZZ -0.00123 -0.00450 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 -0.00007 -0.00056 -0.00007 62 2S 0.00020 -0.00270 -0.00102 -0.00824 -0.00142 63 6 H 1S -0.00203 0.03114 0.02923 0.02485 0.04413 64 2S -0.00130 0.01233 0.01954 0.01599 0.03006 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 2PX 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 70 3S 0.00001 -0.00016 -0.00111 -0.00012 -0.00009 71 3PX 0.00001 -0.00037 -0.00273 -0.00029 -0.00024 72 3PY 0.00000 -0.00005 0.00087 0.00001 0.00009 73 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 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 0.00017 -0.00001 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 84 2PX 0.00000 -0.00007 -0.00021 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 3S 0.00002 -0.00048 -0.00264 0.00000 -0.00017 88 3PX 0.00009 -0.00106 -0.00089 0.00000 0.00001 89 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 90 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 91 4XX 0.00000 0.00000 0.00005 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 -0.00003 0.00000 -0.00001 98 2S 0.00000 -0.00010 -0.00093 0.00006 -0.00013 99 11 H 1S 0.00000 -0.00016 -0.00018 -0.00044 -0.00007 100 2S 0.00017 -0.00235 -0.00241 -0.00626 -0.00033 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00002 0.00051 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 105 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 108 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00375 109 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 110 3PY 0.00000 0.00003 0.00001 0.00012 0.00008 111 3PZ 0.00012 -0.00211 -0.00313 0.00004 -0.00190 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 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 0.00015 0.00002 0.00002 0.00040 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 126 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 127 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 128 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 129 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 130 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 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 0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00002 -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 0.00000 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00002 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 0.00001 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 0.00000 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 51 52 53 54 55 51 3S 0.25678 52 3PX 0.00000 0.11434 53 3PY 0.00000 0.00000 0.06133 54 3PZ 0.00000 0.00000 0.00000 0.10701 55 4XX -0.00337 0.00000 0.00000 0.00000 0.00089 56 4YY -0.00177 0.00000 0.00000 0.00000 -0.00009 57 4ZZ -0.00185 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 -0.00415 0.00028 -0.00326 0.00017 0.00000 62 2S -0.01710 0.00085 -0.01373 -0.00030 0.00012 63 6 H 1S 0.04488 0.00938 0.01078 0.01896 -0.00018 64 2S 0.03977 0.00696 0.00832 0.01790 0.00054 65 7 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 66 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 67 2PX -0.00080 -0.00361 -0.00062 -0.00028 0.00000 68 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 69 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 70 3S -0.00180 -0.00689 -0.00141 -0.00056 0.00001 71 3PX -0.00278 -0.01057 -0.00188 -0.00112 0.00002 72 3PY 0.00001 0.00397 -0.00003 0.00035 -0.00001 73 3PZ -0.00047 -0.00168 -0.00024 0.00225 0.00000 74 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 75 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 78 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 79 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 81 2S 0.00014 0.00135 0.00026 0.00051 0.00001 82 9 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 83 2S -0.00075 -0.00284 0.00000 -0.00009 0.00000 84 2PX 0.00007 -0.00273 0.00000 -0.00030 0.00004 85 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 86 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 87 3S -0.00108 -0.01267 0.00001 -0.00088 0.00012 88 3PX -0.00165 -0.00541 0.00001 -0.00031 0.00058 89 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 90 3PZ -0.00013 -0.00117 0.00000 0.00100 0.00007 91 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 92 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 93 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 95 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 98 2S 0.00018 -0.00244 0.00037 -0.00135 -0.00007 99 11 H 1S -0.00434 -0.00164 -0.00081 -0.00047 -0.00001 100 2S -0.01432 -0.00561 -0.00277 -0.00004 -0.00027 101 12 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 102 2S 0.00214 0.00013 0.00380 -0.00002 0.00000 103 13 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 104 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 105 2PX -0.00079 0.00012 -0.00006 -0.00212 0.00000 106 2PY -0.00001 -0.00002 0.00018 0.00001 0.00000 107 2PZ 0.00011 -0.00020 -0.00012 0.00051 0.00000 108 3S 0.00223 0.00334 -0.00012 -0.01009 0.00009 109 3PX -0.00090 0.00003 -0.00010 -0.00262 0.00000 110 3PY 0.00008 -0.00004 0.00091 0.00014 0.00000 111 3PZ 0.00229 -0.00113 -0.00010 0.00160 0.00000 112 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 113 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 114 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00007 -0.00003 0.00000 0.00029 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 119 2S 0.00087 -0.00065 0.00042 0.00251 -0.00001 120 15 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 121 2S -0.00114 0.00025 -0.00006 -0.00368 0.00002 122 16 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 123 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 124 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 125 2PY -0.00023 -0.00036 0.00008 0.00011 0.00000 126 2PZ -0.00140 -0.00003 -0.00080 -0.00141 0.00000 127 3S -0.00429 -0.00060 -0.00232 -0.00140 -0.00002 128 3PX -0.00050 0.00001 -0.00075 -0.00025 -0.00001 129 3PY -0.00144 -0.00139 0.00003 0.00078 -0.00002 130 3PZ -0.00500 0.00023 -0.00237 -0.00297 0.00001 131 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 132 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 133 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 134 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 136 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 138 2S 0.00034 0.00029 0.00037 -0.00010 0.00000 139 18 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 140 2S 0.00057 -0.00013 -0.00023 0.00166 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 147 3PX 0.00019 0.00053 0.00010 0.00002 0.00000 148 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 149 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00002 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 0.00004 0.00014 0.00002 -0.00001 0.00000 162 3PX 0.00011 0.00056 0.00009 -0.00005 0.00000 163 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 164 3PZ -0.00001 -0.00005 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00006 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 -0.00005 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 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00004 0.00083 58 4XY 0.00000 0.00000 0.00099 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 61 5 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 62 2S -0.00016 0.00013 0.00015 0.00000 0.00023 63 6 H 1S -0.00076 0.00104 0.00140 0.00182 0.00210 64 2S -0.00122 0.00198 0.00032 0.00031 0.00048 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 -0.00002 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00004 0.00000 0.00000 0.00000 0.00000 88 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 90 3PZ -0.00001 -0.00001 0.00000 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 0.00001 0.00004 -0.00002 0.00000 0.00000 99 11 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 100 2S 0.00090 -0.00022 0.00010 -0.00008 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00002 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 108 3S -0.00011 0.00018 0.00000 0.00007 0.00000 109 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 111 3PZ -0.00012 0.00050 -0.00001 0.00018 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 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00003 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 130 3PZ -0.00002 0.00003 -0.00003 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 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21682 62 2S 0.11750 0.17044 63 6 H 1S -0.00001 -0.00094 0.21682 64 2S -0.00094 -0.00557 0.11749 0.17040 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05308 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01377 67 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 70 3S 0.00002 0.00054 0.00000 -0.00008 -0.03363 71 3PX 0.00003 0.00074 0.00001 0.00013 0.00000 72 3PY -0.00001 -0.00001 0.00000 -0.00007 0.00000 73 3PZ -0.00003 -0.00030 0.00000 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00093 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00141 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00117 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 0.00001 0.00000 0.00000 -0.00241 81 2S 0.00005 0.00049 0.00000 0.00000 -0.00196 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00063 84 2PX 0.00000 0.00000 0.00000 0.00020 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 -0.00272 86 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 87 3S 0.00000 -0.00008 0.00002 0.00054 0.00026 88 3PX 0.00001 0.00013 0.00003 0.00074 0.00000 89 3PY 0.00000 -0.00007 -0.00001 -0.00001 0.00027 90 3PZ 0.00000 0.00003 -0.00003 -0.00030 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 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 0.00000 0.00000 0.00005 0.00049 0.00021 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.00000 100 2S 0.00000 -0.00013 -0.00097 -0.00558 0.00000 101 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00097 -0.00558 0.00000 -0.00013 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 0.00008 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00000 0.00033 0.00000 108 3S 0.00000 -0.00001 0.00008 0.00136 0.00000 109 3PX 0.00000 -0.00005 0.00002 0.00043 0.00000 110 3PY 0.00000 -0.00002 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00010 0.00020 0.00270 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00001 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 -0.00019 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00004 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 0.00008 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00033 0.00000 -0.00001 0.00000 127 3S 0.00008 0.00136 0.00000 -0.00001 0.00001 128 3PX 0.00002 0.00044 0.00000 -0.00005 0.00002 129 3PY 0.00001 0.00015 0.00000 -0.00002 0.00000 130 3PZ 0.00020 0.00270 0.00000 -0.00009 0.00003 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00019 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00003 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 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 -0.00002 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00020 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00081 162 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00191 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00069 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00008 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00008 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00017 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 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 66 67 68 69 70 66 2S 0.33274 67 2PX 0.00000 0.34249 68 2PY 0.00000 0.00000 0.42484 69 2PZ 0.00000 0.00000 0.00000 0.38153 70 3S 0.22857 0.00000 0.00000 0.00000 0.32907 71 3PX 0.00000 0.09266 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06598 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09842 0.00000 74 4XX -0.00908 0.00000 0.00000 0.00000 -0.00728 75 4YY 0.00064 0.00000 0.00000 0.00000 0.00117 76 4ZZ -0.00409 0.00000 0.00000 0.00000 -0.00278 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 0.03867 0.00595 0.04478 0.04998 0.05420 81 2S 0.02213 0.00210 0.02483 0.03003 0.03686 82 9 C 1S -0.00063 0.00000 -0.00272 0.00000 0.00026 83 2S 0.01386 0.00000 0.04189 0.00001 0.01029 84 2PX 0.00000 0.01372 0.00000 0.00000 0.00000 85 2PY 0.04193 0.00000 0.09851 -0.00003 0.03378 86 2PZ -0.00001 0.00000 0.00003 0.01086 -0.00003 87 3S 0.01030 0.00000 0.03370 0.00003 -0.01361 88 3PX 0.00000 0.01739 0.00000 0.00000 0.00000 89 3PY 0.00867 0.00000 0.01849 -0.00002 -0.01163 90 3PZ -0.00002 0.00000 0.00003 0.01781 -0.00005 91 4XX -0.00062 0.00000 -0.00158 0.00000 -0.00118 92 4YY 0.00347 0.00000 0.00308 0.00000 0.00356 93 4ZZ -0.00060 0.00000 -0.00128 0.00000 -0.00192 94 4XY 0.00000 0.00188 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 -0.00015 0.00000 -0.00039 -0.00002 -0.00361 98 2S -0.00327 -0.00019 -0.00528 -0.00049 -0.01447 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 100 2S 0.00002 0.00001 0.00007 0.00001 0.00070 101 12 H 1S -0.00001 -0.00003 -0.00003 0.00000 -0.00100 102 2S -0.00028 -0.00104 -0.00093 -0.00033 -0.00557 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00024 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00059 108 3S -0.00010 -0.00026 -0.00009 -0.00040 -0.00268 109 3PX 0.00002 0.00006 -0.00003 0.00010 0.00036 110 3PY 0.00003 -0.00009 0.00001 -0.00020 -0.00023 111 3PZ -0.00006 -0.00035 -0.00002 -0.00037 -0.00263 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 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 119 2S 0.00003 0.00000 0.00004 0.00003 0.00058 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00001 0.00015 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 124 2PX -0.00001 -0.00001 0.00000 -0.00003 -0.00012 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ -0.00002 -0.00004 0.00000 -0.00008 0.00057 127 3S -0.00022 -0.00016 0.00001 -0.00017 0.00095 128 3PX -0.00023 -0.00014 -0.00001 0.00026 -0.00059 129 3PY 0.00000 0.00001 0.00008 0.00002 0.00000 130 3PZ -0.00061 -0.00031 0.00001 -0.00123 0.00072 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 133 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00008 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00002 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00014 138 2S -0.00016 -0.00008 -0.00003 -0.00157 -0.00181 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00006 0.00000 0.00010 0.00009 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2S -0.00002 -0.00003 -0.00005 -0.00002 0.00179 143 2PX -0.00004 0.00007 -0.00011 -0.00005 -0.00092 144 2PY -0.00014 -0.00008 -0.00028 -0.00004 -0.00384 145 2PZ 0.00000 -0.00005 -0.00011 0.00002 0.00026 146 3S -0.00022 -0.00039 0.00117 -0.00121 0.00994 147 3PX -0.00092 0.00062 -0.00115 -0.00105 -0.00454 148 3PY -0.00315 -0.00106 -0.00314 -0.00072 -0.01571 149 3PZ 0.00003 -0.00089 -0.00167 -0.00015 0.00162 150 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00006 151 4YY -0.00002 -0.00001 -0.00004 0.00001 -0.00052 152 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00009 153 4XY 0.00002 0.00002 0.00009 0.00000 -0.00003 154 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 155 4YZ 0.00001 0.00001 0.00005 0.00000 0.00002 156 20 O 1S -0.00005 -0.00042 -0.00005 -0.00025 0.00140 157 2S 0.00084 0.00767 0.00144 0.00478 -0.02075 158 2PX 0.01074 0.01584 0.00602 0.01758 0.00351 159 2PY 0.00221 0.00594 -0.00059 0.00304 0.00285 160 2PZ 0.00440 0.01805 0.00285 0.00260 0.00488 161 3S -0.00806 0.01395 -0.00377 0.00648 -0.07403 162 3PX 0.02093 0.01153 0.00729 0.01848 0.00038 163 3PY 0.00645 0.00959 -0.00355 0.00512 0.00745 164 3PZ 0.00726 0.02015 0.00358 -0.00178 0.01054 165 4XX 0.00110 -0.00095 0.00092 0.00145 0.00209 166 4YY 0.00016 0.00053 0.00000 0.00034 0.00074 167 4ZZ 0.00016 0.00036 0.00044 -0.00042 0.00084 168 4XY 0.00081 0.00082 0.00016 0.00106 0.00020 169 4XZ 0.00128 0.00068 0.00037 -0.00007 0.00037 170 4YZ 0.00036 0.00119 0.00014 0.00007 0.00012 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 172 2S -0.00011 -0.00026 -0.00014 -0.00006 -0.00062 173 2PX -0.00032 -0.00038 -0.00014 -0.00034 -0.00244 174 2PY -0.00002 -0.00027 0.00000 -0.00023 0.00043 175 2PZ -0.00018 -0.00047 -0.00011 -0.00004 -0.00161 176 3S -0.00081 -0.00228 -0.00124 -0.00052 0.00098 177 3PX -0.00200 -0.00088 -0.00097 -0.00165 -0.00502 178 3PY -0.00022 -0.00165 -0.00001 -0.00136 0.00084 179 3PZ -0.00134 -0.00248 -0.00070 0.00016 -0.00083 180 4XX 0.00003 0.00009 -0.00001 0.00007 -0.00006 181 4YY -0.00001 -0.00005 0.00000 -0.00003 -0.00017 182 4ZZ 0.00001 0.00006 -0.00001 0.00002 0.00023 183 4XY 0.00001 0.00000 0.00000 0.00002 0.00002 184 4XZ 0.00000 0.00006 0.00000 0.00003 -0.00008 185 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00018 187 2S 0.00010 0.00012 0.00000 0.00043 0.00203 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 189 2S 0.00014 0.00067 0.00002 0.00000 -0.00050 71 72 73 74 75 71 3PX 0.10167 72 3PY 0.00000 0.05234 73 3PZ 0.00000 0.00000 0.10259 74 4XX 0.00000 0.00000 0.00000 0.00283 75 4YY 0.00000 0.00000 0.00000 -0.00031 0.00121 76 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00008 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 0.00198 0.01345 0.02317 -0.00151 0.00019 81 2S -0.00090 0.00982 0.02400 -0.00283 0.00015 82 9 C 1S 0.00000 0.00028 0.00000 0.00000 -0.00026 83 2S 0.00000 0.00856 0.00002 -0.00062 0.00347 84 2PX 0.01740 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01847 -0.00003 -0.00158 0.00307 86 2PZ 0.00000 0.00002 0.01781 0.00000 0.00000 87 3S 0.00000 -0.01182 0.00005 -0.00118 0.00357 88 3PX 0.01746 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00240 -0.00003 -0.00137 0.00124 90 3PZ 0.00000 0.00003 0.02683 0.00000 0.00000 91 4XX 0.00000 -0.00137 0.00000 0.00003 -0.00004 92 4YY 0.00000 0.00124 0.00000 -0.00004 -0.00001 93 4ZZ 0.00000 -0.00095 0.00000 0.00000 -0.00004 94 4XY 0.00103 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 0.00116 0.00000 0.00000 97 10 H 1S 0.00010 -0.00423 -0.00024 0.00000 0.00000 98 2S 0.00014 -0.00811 -0.00032 0.00025 -0.00030 99 11 H 1S -0.00001 0.00006 0.00000 0.00000 0.00000 100 2S 0.00007 0.00084 0.00010 0.00000 0.00000 101 12 H 1S -0.00090 0.00042 -0.00029 0.00000 0.00000 102 2S -0.00369 0.00127 -0.00189 -0.00005 0.00010 103 13 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 104 2S -0.00010 -0.00004 -0.00043 0.00000 0.00000 105 2PX 0.00005 -0.00010 0.00012 0.00000 0.00000 106 2PY -0.00015 0.00003 -0.00003 0.00000 0.00000 107 2PZ -0.00013 -0.00024 -0.00073 0.00000 0.00000 108 3S -0.00137 -0.00050 -0.00324 0.00000 0.00000 109 3PX 0.00004 -0.00040 0.00075 0.00000 0.00000 110 3PY -0.00057 0.00001 -0.00050 -0.00001 0.00001 111 3PZ -0.00078 -0.00031 -0.00240 0.00001 -0.00002 112 4XX 0.00001 0.00000 0.00003 0.00000 0.00000 113 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 117 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 118 14 H 1S 0.00001 -0.00004 0.00006 0.00000 0.00000 119 2S 0.00010 0.00010 0.00048 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00004 0.00017 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00005 0.00000 0.00000 123 2S -0.00065 -0.00003 -0.00059 0.00000 0.00000 124 2PX -0.00024 -0.00001 -0.00055 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00173 -0.00007 -0.00024 0.00000 0.00000 127 3S -0.00094 -0.00009 0.00056 0.00005 -0.00003 128 3PX -0.00009 -0.00003 -0.00035 0.00004 -0.00001 129 3PY 0.00002 0.00020 0.00004 0.00000 0.00000 130 3PZ -0.00303 -0.00013 -0.00106 -0.00018 0.00000 131 4XX -0.00002 0.00000 -0.00009 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00008 0.00000 0.00000 133 4ZZ 0.00019 0.00000 0.00027 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00007 0.00000 0.00017 0.00000 0.00000 136 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 137 17 H 1S -0.00012 -0.00005 -0.00093 0.00000 0.00000 138 2S -0.00059 -0.00015 -0.00688 -0.00007 0.00003 139 18 H 1S 0.00005 0.00000 0.00004 0.00000 0.00000 140 2S 0.00112 0.00010 0.00108 0.00000 0.00000 141 19 O 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 142 2S -0.00003 0.00174 0.00025 0.00000 0.00000 143 2PX 0.00022 0.00021 -0.00027 0.00000 0.00001 144 2PY 0.00077 -0.00368 0.00080 0.00000 0.00002 145 2PZ -0.00065 -0.00124 -0.00029 0.00000 0.00000 146 3S 0.00082 0.01251 -0.00264 -0.00007 0.00012 147 3PX -0.00089 0.00154 -0.00162 -0.00002 0.00009 148 3PY 0.00240 -0.00897 0.00200 -0.00008 0.00034 149 3PZ -0.00237 -0.00412 -0.00232 0.00003 0.00005 150 4XX -0.00008 -0.00029 0.00017 0.00000 0.00000 151 4YY 0.00001 -0.00050 0.00017 0.00000 0.00000 152 4ZZ 0.00001 -0.00017 -0.00001 0.00000 0.00000 153 4XY 0.00001 0.00008 0.00000 0.00000 0.00001 154 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00015 -0.00027 0.00046 -0.00005 0.00000 157 2S -0.00320 0.00298 -0.00553 0.00122 -0.00016 158 2PX 0.00071 0.00078 0.00341 -0.00088 -0.00043 159 2PY -0.00018 0.00425 0.00015 0.00085 0.00014 160 2PZ 0.00826 0.00121 -0.00135 0.00371 -0.00029 161 3S -0.00234 0.00192 -0.01532 0.00219 -0.00013 162 3PX -0.00160 0.00004 0.00084 -0.00184 -0.00136 163 3PY -0.00021 0.01111 0.00035 0.00135 -0.00054 164 3PZ 0.01076 0.00226 -0.00699 0.00620 -0.00096 165 4XX -0.00121 0.00055 0.00142 -0.00006 -0.00001 166 4YY -0.00007 -0.00021 0.00026 0.00009 -0.00003 167 4ZZ 0.00115 0.00016 -0.00054 0.00000 0.00001 168 4XY 0.00001 0.00018 0.00008 -0.00005 0.00001 169 4XZ 0.00001 0.00003 0.00007 0.00002 -0.00002 170 4YZ 0.00022 0.00010 0.00000 0.00016 0.00000 171 21 C 1S 0.00012 0.00006 0.00001 0.00000 0.00000 172 2S -0.00157 -0.00088 0.00040 0.00001 -0.00001 173 2PX -0.00133 -0.00011 -0.00089 0.00005 -0.00002 174 2PY -0.00158 -0.00075 -0.00102 0.00000 0.00000 175 2PZ -0.00244 0.00000 0.00011 0.00003 -0.00001 176 3S -0.00339 -0.00236 0.00193 -0.00005 -0.00008 177 3PX -0.00070 -0.00033 -0.00171 0.00001 -0.00015 178 3PY -0.00155 -0.00065 -0.00107 -0.00013 0.00003 179 3PZ -0.00409 -0.00091 0.00023 0.00042 -0.00011 180 4XX 0.00027 0.00004 0.00013 -0.00001 0.00000 181 4YY -0.00046 0.00005 -0.00025 0.00000 0.00000 182 4ZZ 0.00033 -0.00010 0.00015 0.00001 0.00000 183 4XY -0.00009 -0.00004 -0.00005 0.00000 0.00000 184 4XZ 0.00004 0.00001 0.00001 0.00001 0.00000 185 4YZ 0.00002 -0.00004 -0.00002 0.00001 0.00000 186 22 H 1S 0.00017 -0.00007 0.00017 0.00000 0.00000 187 2S 0.00046 -0.00046 0.00217 0.00008 0.00000 188 23 H 1S 0.00023 0.00000 0.00002 0.00000 0.00000 189 2S 0.00265 0.00036 -0.00054 -0.00010 0.00001 76 77 78 79 80 76 4ZZ 0.00151 77 4XY 0.00000 0.00142 78 4XZ 0.00000 0.00000 0.00146 79 4YZ 0.00000 0.00000 0.00000 0.00192 80 8 H 1S 0.00153 0.00051 0.00026 0.00406 0.21682 81 2S 0.00253 0.00011 0.00004 0.00070 0.10229 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00060 0.00000 0.00000 0.00000 -0.00015 84 2PX 0.00000 0.00188 0.00000 0.00000 0.00000 85 2PY -0.00128 0.00000 0.00000 0.00000 -0.00039 86 2PZ 0.00000 0.00000 0.00000 0.00225 -0.00002 87 3S -0.00192 0.00000 0.00000 0.00000 -0.00361 88 3PX 0.00000 0.00103 0.00000 0.00000 0.00010 89 3PY -0.00095 0.00000 0.00000 0.00000 -0.00422 90 3PZ 0.00000 0.00000 0.00000 0.00116 -0.00025 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 0.00004 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00004 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 -0.00020 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 98 2S 0.00023 0.00000 0.00001 0.00019 -0.00016 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 0.00001 -0.00001 0.00002 -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 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00002 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 127 3S 0.00003 0.00000 0.00003 0.00000 -0.00001 128 3PX -0.00003 0.00000 0.00000 0.00000 -0.00003 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00001 130 3PZ 0.00026 0.00000 0.00002 0.00000 0.00007 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 0.00009 0.00000 0.00000 0.00000 0.00004 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 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00003 0.00002 -0.00002 0.00000 0.00001 147 3PX 0.00007 0.00007 0.00000 0.00006 0.00001 148 3PY 0.00001 0.00014 -0.00004 0.00009 0.00003 149 3PZ -0.00003 0.00005 0.00000 -0.00001 0.00001 150 4XX 0.00000 0.00000 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 -0.00004 -0.00007 -0.00003 0.00000 157 2S 0.00011 0.00085 0.00143 0.00053 -0.00007 158 2PX 0.00146 0.00040 0.00276 0.00104 -0.00003 159 2PY 0.00022 0.00020 0.00107 0.00012 -0.00001 160 2PZ -0.00052 0.00115 0.00019 0.00000 -0.00016 161 3S 0.00020 0.00097 0.00104 0.00085 -0.00325 162 3PX 0.00374 0.00003 0.00094 0.00066 -0.00006 163 3PY 0.00047 0.00066 0.00076 0.00038 -0.00012 164 3PZ -0.00187 0.00070 0.00000 0.00001 -0.00319 165 4XX 0.00006 0.00002 0.00003 -0.00002 0.00003 166 4YY 0.00002 0.00001 0.00008 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 168 4XY 0.00004 0.00000 0.00013 -0.00003 0.00001 169 4XZ -0.00001 0.00003 0.00005 0.00000 0.00007 170 4YZ -0.00003 -0.00002 0.00001 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00000 0.00002 0.00000 173 2PX 0.00004 0.00004 0.00005 0.00004 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00002 0.00003 0.00003 0.00002 0.00000 176 3S 0.00012 0.00006 -0.00005 0.00007 0.00013 177 3PX 0.00037 0.00007 0.00007 0.00007 0.00017 178 3PY 0.00005 -0.00007 -0.00006 -0.00005 0.00018 179 3PZ -0.00009 0.00003 -0.00002 0.00003 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 -0.00012 -0.00001 -0.00003 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 81 82 83 84 85 81 2S 0.12969 82 9 C 1S 0.00021 2.05309 83 2S -0.00328 -0.01377 0.33266 84 2PX -0.00019 0.00000 0.00000 0.34237 85 2PY -0.00528 0.00000 0.00000 0.00000 0.42505 86 2PZ -0.00050 0.00000 0.00000 0.00000 0.00000 87 3S -0.01448 -0.03367 0.22875 0.00000 0.00000 88 3PX 0.00014 0.00000 0.00000 0.09260 0.00000 89 3PY -0.00810 0.00000 0.00000 0.00000 0.06608 90 3PZ -0.00032 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00025 -0.00093 -0.00908 0.00000 0.00000 92 4YY -0.00031 -0.00141 0.00067 0.00000 0.00000 93 4ZZ 0.00023 -0.00117 -0.00410 0.00000 0.00000 94 4XY 0.00000 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 -0.00016 -0.00241 0.03864 0.00583 0.04504 98 2S -0.00072 -0.00196 0.02212 0.00205 0.02498 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 100 2S -0.00005 0.00002 -0.00029 -0.00105 -0.00094 101 12 H 1S -0.00031 0.00000 0.00000 0.00000 0.00000 102 2S -0.00069 0.00000 0.00002 0.00001 0.00007 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00002 -0.00004 0.00000 108 3S 0.00017 0.00001 -0.00022 -0.00016 0.00000 109 3PX -0.00001 0.00002 -0.00023 -0.00014 -0.00001 110 3PY 0.00010 0.00000 0.00000 0.00001 0.00008 111 3PZ 0.00002 0.00003 -0.00061 -0.00031 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 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00001 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 -0.00007 0.00001 -0.00016 -0.00008 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00001 0.00007 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00010 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00008 0.00000 -0.00010 -0.00026 -0.00009 128 3PX -0.00016 0.00000 0.00002 0.00006 -0.00003 129 3PY 0.00003 0.00000 0.00003 -0.00009 0.00001 130 3PZ 0.00123 0.00000 -0.00006 -0.00034 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 138 2S 0.00063 0.00000 0.00003 0.00000 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00010 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 -0.00005 -0.00042 -0.00005 142 2S 0.00003 -0.00002 0.00084 0.00766 0.00141 143 2PX 0.00007 -0.00020 0.01073 0.01590 0.00593 144 2PY 0.00012 -0.00004 0.00217 0.00584 -0.00059 145 2PZ 0.00000 -0.00009 0.00441 0.01809 0.00281 146 3S 0.00027 0.00082 -0.00808 0.01396 -0.00375 147 3PX 0.00067 -0.00191 0.02092 0.01162 0.00718 148 3PY 0.00120 -0.00068 0.00636 0.00947 -0.00351 149 3PZ -0.00002 -0.00088 0.00730 0.02022 0.00353 150 4XX 0.00000 -0.00008 0.00110 -0.00095 0.00091 151 4YY 0.00002 -0.00001 0.00015 0.00051 0.00000 152 4ZZ -0.00001 -0.00002 0.00016 0.00037 0.00044 153 4XY 0.00000 -0.00007 0.00080 0.00082 0.00016 154 4XZ 0.00000 -0.00013 0.00129 0.00069 0.00037 155 4YZ 0.00000 -0.00003 0.00036 0.00118 0.00014 156 20 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 157 2S -0.00236 0.00000 -0.00002 -0.00003 -0.00005 158 2PX -0.00051 0.00000 -0.00004 0.00007 -0.00011 159 2PY -0.00014 0.00000 -0.00014 -0.00008 -0.00028 160 2PZ -0.00350 0.00000 0.00000 -0.00005 -0.00011 161 3S -0.01363 -0.00001 -0.00022 -0.00039 0.00116 162 3PX 0.00097 0.00004 -0.00092 0.00062 -0.00116 163 3PY -0.00035 0.00011 -0.00316 -0.00107 -0.00317 164 3PZ -0.01272 0.00000 0.00003 -0.00088 -0.00164 165 4XX 0.00009 0.00000 0.00000 -0.00001 -0.00004 166 4YY 0.00014 0.00000 -0.00002 -0.00001 -0.00004 167 4ZZ 0.00047 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00003 0.00000 0.00002 0.00002 0.00009 169 4XZ 0.00008 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00004 0.00000 0.00001 0.00001 0.00005 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00017 0.00000 -0.00011 -0.00026 -0.00014 173 2PX 0.00022 0.00000 -0.00031 -0.00038 -0.00014 174 2PY 0.00016 0.00000 -0.00002 -0.00028 0.00000 175 2PZ 0.00024 0.00000 -0.00018 -0.00047 -0.00011 176 3S 0.00124 0.00008 -0.00081 -0.00228 -0.00125 177 3PX 0.00144 0.00017 -0.00200 -0.00088 -0.00099 178 3PY 0.00115 0.00001 -0.00022 -0.00167 -0.00001 179 3PZ 0.00043 0.00010 -0.00133 -0.00247 -0.00070 180 4XX 0.00001 0.00000 0.00003 0.00009 -0.00001 181 4YY 0.00001 0.00000 -0.00001 -0.00005 0.00000 182 4ZZ -0.00003 0.00000 0.00001 0.00006 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 186 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00035 0.00000 0.00010 0.00011 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00011 0.00000 0.00014 0.00067 0.00002 86 87 88 89 90 86 2PZ 0.38132 87 3S 0.00000 0.32975 88 3PX 0.00000 0.00000 0.10152 89 3PY 0.00000 0.00000 0.00000 0.05235 90 3PZ 0.09834 0.00000 0.00000 0.00000 0.10244 91 4XX 0.00000 -0.00731 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00122 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00280 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 0.04982 0.05419 0.00194 0.01357 0.02312 98 2S 0.02995 0.03686 -0.00090 0.00992 0.02396 99 11 H 1S 0.00000 -0.00101 -0.00090 0.00043 -0.00029 100 2S -0.00034 -0.00563 -0.00371 0.00130 -0.00190 101 12 H 1S 0.00000 0.00003 -0.00001 0.00006 0.00000 102 2S 0.00001 0.00069 0.00007 0.00083 0.00009 103 13 C 1S 0.00000 0.00001 0.00002 0.00000 0.00005 104 2S -0.00003 0.00000 -0.00066 -0.00002 -0.00059 105 2PX -0.00003 -0.00012 -0.00024 -0.00001 -0.00055 106 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2PZ -0.00008 0.00056 -0.00174 -0.00006 -0.00025 108 3S -0.00018 0.00092 -0.00096 -0.00009 0.00050 109 3PX 0.00026 -0.00060 -0.00009 -0.00003 -0.00035 110 3PY 0.00002 0.00000 0.00002 0.00019 0.00004 111 3PZ -0.00125 0.00071 -0.00304 -0.00012 -0.00108 112 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00009 113 4YY 0.00000 -0.00003 -0.00004 0.00000 -0.00008 114 4ZZ 0.00001 0.00008 0.00019 0.00000 0.00027 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00002 0.00002 0.00007 0.00000 0.00018 117 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 118 14 H 1S -0.00001 -0.00014 -0.00012 -0.00005 -0.00092 119 2S -0.00157 -0.00180 -0.00058 -0.00014 -0.00684 120 15 H 1S 0.00000 0.00000 0.00005 0.00000 0.00004 121 2S 0.00011 0.00009 0.00112 0.00010 0.00108 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 123 2S 0.00000 -0.00024 -0.00010 -0.00005 -0.00043 124 2PX 0.00000 0.00004 0.00005 -0.00010 0.00012 125 2PY 0.00000 -0.00004 -0.00015 0.00003 -0.00004 126 2PZ -0.00001 -0.00059 -0.00013 -0.00024 -0.00072 127 3S -0.00039 -0.00267 -0.00136 -0.00051 -0.00320 128 3PX 0.00009 0.00037 0.00004 -0.00040 0.00075 129 3PY -0.00020 -0.00024 -0.00058 0.00000 -0.00050 130 3PZ -0.00037 -0.00262 -0.00077 -0.00031 -0.00236 131 4XX 0.00000 0.00001 0.00001 0.00000 0.00003 132 4YY 0.00000 0.00000 -0.00001 0.00001 -0.00001 133 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00002 137 17 H 1S 0.00000 0.00002 0.00001 -0.00004 0.00006 138 2S 0.00003 0.00058 0.00010 0.00011 0.00047 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00015 0.00000 0.00004 0.00017 141 19 O 1S -0.00025 0.00140 0.00015 -0.00027 0.00046 142 2S 0.00479 -0.02076 -0.00319 0.00296 -0.00552 143 2PX 0.01763 0.00353 0.00072 0.00076 0.00344 144 2PY 0.00300 0.00281 -0.00020 0.00427 0.00013 145 2PZ 0.00264 0.00489 0.00829 0.00119 -0.00134 146 3S 0.00646 -0.07411 -0.00230 0.00192 -0.01533 147 3PX 0.01856 0.00041 -0.00158 0.00002 0.00088 148 3PY 0.00507 0.00736 -0.00023 0.01115 0.00032 149 3PZ -0.00175 0.01055 0.01082 0.00223 -0.00694 150 4XX 0.00146 0.00210 -0.00121 0.00054 0.00143 151 4YY 0.00033 0.00073 -0.00008 -0.00021 0.00025 152 4ZZ -0.00042 0.00085 0.00115 0.00016 -0.00054 153 4XY 0.00105 0.00020 0.00001 0.00018 0.00008 154 4XZ -0.00007 0.00037 0.00001 0.00003 0.00007 155 4YZ 0.00007 0.00012 0.00022 0.00010 0.00000 156 20 O 1S 0.00000 -0.00011 0.00000 -0.00015 0.00000 157 2S -0.00002 0.00179 -0.00003 0.00175 0.00024 158 2PX -0.00005 -0.00091 0.00022 0.00022 -0.00027 159 2PY -0.00004 -0.00385 0.00076 -0.00371 0.00081 160 2PZ 0.00002 0.00026 -0.00065 -0.00123 -0.00030 161 3S -0.00120 0.00994 0.00080 0.01252 -0.00262 162 3PX -0.00103 -0.00454 -0.00090 0.00155 -0.00160 163 3PY -0.00070 -0.01574 0.00237 -0.00906 0.00203 164 3PZ -0.00017 0.00163 -0.00236 -0.00408 -0.00236 165 4XX 0.00002 0.00006 -0.00008 -0.00029 0.00017 166 4YY 0.00001 -0.00052 0.00001 -0.00050 0.00017 167 4ZZ 0.00000 -0.00009 0.00001 -0.00017 -0.00001 168 4XY 0.00000 -0.00003 0.00001 0.00008 0.00000 169 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 171 21 C 1S 0.00000 0.00005 0.00012 0.00006 0.00001 172 2S -0.00006 -0.00062 -0.00157 -0.00089 0.00041 173 2PX -0.00033 -0.00244 -0.00133 -0.00011 -0.00089 174 2PY -0.00023 0.00043 -0.00160 -0.00073 -0.00103 175 2PZ -0.00004 -0.00161 -0.00242 0.00000 0.00011 176 3S -0.00051 0.00099 -0.00339 -0.00238 0.00193 177 3PX -0.00163 -0.00502 -0.00071 -0.00034 -0.00169 178 3PY -0.00137 0.00085 -0.00158 -0.00064 -0.00107 179 3PZ 0.00017 -0.00083 -0.00407 -0.00092 0.00022 180 4XX 0.00007 -0.00006 0.00027 0.00004 0.00013 181 4YY -0.00003 -0.00017 -0.00046 0.00005 -0.00025 182 4ZZ 0.00002 0.00023 0.00032 -0.00010 0.00015 183 4XY 0.00002 0.00002 -0.00010 -0.00004 -0.00005 184 4XZ 0.00003 -0.00008 0.00004 0.00001 0.00001 185 4YZ 0.00000 0.00000 0.00002 -0.00004 -0.00002 186 22 H 1S 0.00000 0.00018 0.00017 -0.00008 0.00017 187 2S 0.00043 0.00203 0.00046 -0.00047 0.00217 188 23 H 1S 0.00000 0.00005 0.00024 0.00000 0.00002 189 2S 0.00000 -0.00050 0.00265 0.00036 -0.00054 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00031 0.00121 93 4ZZ -0.00014 -0.00008 0.00151 94 4XY 0.00000 0.00000 0.00000 0.00141 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00151 0.00021 0.00152 0.00050 0.00025 98 2S -0.00285 0.00018 0.00252 0.00011 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00005 0.00010 -0.00003 0.00001 -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 0.00000 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 0.00001 0.00000 0.00001 108 3S 0.00005 -0.00003 0.00003 0.00000 0.00003 109 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00019 0.00000 0.00027 0.00000 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 -0.00007 0.00003 0.00009 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00001 -0.00002 0.00002 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 0.00000 0.00000 0.00000 141 19 O 1S -0.00005 0.00000 0.00000 -0.00004 -0.00007 142 2S 0.00122 -0.00017 0.00011 0.00083 0.00144 143 2PX -0.00087 -0.00043 0.00147 0.00039 0.00277 144 2PY 0.00084 0.00014 0.00022 0.00021 0.00105 145 2PZ 0.00373 -0.00029 -0.00053 0.00113 0.00020 146 3S 0.00220 -0.00014 0.00021 0.00096 0.00105 147 3PX -0.00184 -0.00137 0.00376 0.00003 0.00095 148 3PY 0.00133 -0.00053 0.00047 0.00068 0.00075 149 3PZ 0.00623 -0.00097 -0.00188 0.00069 0.00000 150 4XX -0.00006 -0.00001 0.00006 0.00002 0.00003 151 4YY 0.00008 -0.00003 0.00002 0.00002 0.00008 152 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 153 4XY -0.00004 0.00001 0.00004 0.00000 0.00013 154 4XZ 0.00002 -0.00002 -0.00001 0.00003 0.00005 155 4YZ 0.00016 0.00000 -0.00003 -0.00002 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 0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S -0.00007 0.00012 0.00003 0.00002 -0.00002 162 3PX -0.00002 0.00009 0.00007 0.00007 0.00000 163 3PY -0.00008 0.00034 0.00001 0.00014 -0.00004 164 3PZ 0.00003 0.00005 -0.00003 0.00005 0.00000 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 0.00001 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 0.00001 -0.00001 0.00001 0.00002 0.00000 173 2PX 0.00005 -0.00002 0.00004 0.00004 0.00005 174 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PZ 0.00003 -0.00001 0.00002 0.00003 0.00003 176 3S -0.00005 -0.00008 0.00012 0.00006 -0.00005 177 3PX 0.00000 -0.00015 0.00037 0.00007 0.00006 178 3PY -0.00013 0.00003 0.00005 -0.00007 -0.00006 179 3PZ 0.00042 -0.00010 -0.00009 0.00003 -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 0.00008 0.00000 -0.00012 -0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00010 0.00001 0.00004 0.00000 0.00001 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S 0.00408 0.21686 98 2S 0.00071 0.10236 0.12987 99 11 H 1S 0.00000 -0.00001 -0.00032 0.21712 100 2S 0.00002 -0.00035 -0.00071 0.11481 0.16357 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00005 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 0.00003 -0.00013 -0.00253 105 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00014 106 2PY 0.00000 0.00000 0.00000 -0.00030 -0.00467 107 2PZ 0.00000 0.00000 0.00010 -0.00026 -0.00432 108 3S 0.00000 -0.00001 0.00009 -0.00394 -0.01577 109 3PX 0.00000 -0.00003 -0.00016 -0.00009 -0.00031 110 3PY -0.00001 0.00001 0.00004 -0.00091 -0.00551 111 3PZ 0.00000 0.00007 0.00124 -0.00267 -0.00902 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00000 0.00000 0.00000 0.00005 0.00069 114 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00040 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00005 0.00010 118 14 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00029 119 2S 0.00000 0.00004 0.00063 -0.00045 0.00004 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 121 2S 0.00000 0.00000 -0.00010 -0.00019 -0.00046 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00000 0.00031 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 127 3S 0.00000 0.00000 0.00017 0.00008 0.00134 128 3PX 0.00000 0.00000 -0.00001 0.00000 0.00003 129 3PY 0.00000 0.00000 0.00010 0.00026 0.00314 130 3PZ -0.00001 0.00000 0.00002 0.00000 0.00017 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 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 -0.00007 0.00000 -0.00017 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00012 141 19 O 1S -0.00003 0.00000 0.00016 0.00000 0.00000 142 2S 0.00052 -0.00007 -0.00236 0.00000 0.00007 143 2PX 0.00103 -0.00003 -0.00051 0.00000 0.00002 144 2PY 0.00013 -0.00001 -0.00015 0.00000 0.00006 145 2PZ 0.00000 -0.00016 -0.00351 0.00000 0.00000 146 3S 0.00084 -0.00325 -0.01361 -0.00001 0.00071 147 3PX 0.00065 -0.00006 0.00099 -0.00003 0.00027 148 3PY 0.00039 -0.00013 -0.00036 -0.00001 0.00032 149 3PZ 0.00001 -0.00320 -0.01277 0.00000 0.00003 150 4XX -0.00002 0.00003 0.00009 0.00000 -0.00003 151 4YY 0.00001 0.00000 0.00014 0.00000 -0.00001 152 4ZZ -0.00001 0.00008 0.00047 0.00000 0.00000 153 4XY -0.00003 0.00001 0.00003 0.00000 0.00000 154 4XZ 0.00000 0.00007 0.00008 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00005 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00003 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00007 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00013 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00028 0.00000 0.00000 162 3PX 0.00006 0.00001 0.00067 0.00000 -0.00001 163 3PY 0.00009 0.00003 0.00120 0.00000 -0.00001 164 3PZ -0.00001 0.00001 -0.00003 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 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 0.00002 0.00000 0.00017 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00022 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 175 2PZ 0.00002 0.00000 0.00024 0.00000 0.00000 176 3S 0.00007 0.00013 0.00124 0.00000 -0.00002 177 3PX 0.00007 0.00017 0.00143 0.00000 -0.00003 178 3PY -0.00005 0.00018 0.00116 0.00000 -0.00003 179 3PZ 0.00003 0.00007 0.00042 0.00000 -0.00001 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 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00035 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00011 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21712 102 2S 0.11481 0.16354 103 13 C 1S 0.00000 0.00000 2.05104 104 2S 0.00000 0.00007 -0.01171 0.30658 105 2PX 0.00000 0.00000 0.00000 0.00000 0.40830 106 2PY 0.00000 0.00031 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S 0.00008 0.00134 -0.03443 0.22840 0.00000 109 3PX 0.00000 0.00003 0.00000 0.00000 0.10760 110 3PY 0.00026 0.00313 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00018 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00141 -0.00007 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00380 0.00000 114 4ZZ 0.00000 0.00000 -0.00128 -0.00251 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 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00157 0.02644 0.07771 119 2S 0.00000 -0.00017 -0.00041 0.00867 0.05035 120 15 H 1S 0.00000 0.00000 -0.00156 0.02615 0.04103 121 2S 0.00000 -0.00012 -0.00064 0.00984 0.02807 122 16 C 1S 0.00000 0.00017 0.00000 -0.00015 0.00000 123 2S -0.00013 -0.00253 -0.00015 0.00383 0.00000 124 2PX -0.00001 -0.00015 0.00000 0.00000 0.00007 125 2PY -0.00030 -0.00465 -0.00116 0.02430 0.00000 126 2PZ -0.00026 -0.00435 0.00000 0.00000 0.00000 127 3S -0.00394 -0.01577 0.00033 0.00225 0.00000 128 3PX -0.00009 -0.00032 0.00000 0.00000 -0.00111 129 3PY -0.00090 -0.00547 -0.00144 0.02030 0.00000 130 3PZ -0.00268 -0.00907 0.00000 -0.00001 0.00000 131 4XX 0.00000 -0.00003 0.00000 -0.00025 0.00000 132 4YY 0.00005 0.00068 -0.00012 0.00266 0.00000 133 4ZZ -0.00001 -0.00039 0.00000 -0.00024 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00124 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00010 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00029 0.00000 -0.00012 -0.00013 138 2S -0.00045 0.00004 0.00011 -0.00187 -0.00208 139 18 H 1S 0.00000 -0.00015 0.00000 -0.00012 -0.00009 140 2S -0.00019 -0.00046 0.00013 -0.00205 -0.00128 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 -0.00003 -0.00017 147 3PX 0.00000 -0.00001 0.00000 -0.00013 -0.00023 148 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00025 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 0.00007 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00070 0.00000 0.00000 0.00000 162 3PX -0.00003 0.00028 0.00000 0.00001 -0.00001 163 3PY -0.00001 0.00031 0.00000 0.00000 -0.00001 164 3PZ 0.00000 0.00003 0.00000 0.00001 0.00000 165 4XX 0.00000 -0.00003 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 0.00000 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 -0.00002 -0.00010 177 3PX 0.00000 -0.00003 0.00000 0.00004 0.00020 178 3PY 0.00000 -0.00003 0.00000 0.00001 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00019 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00001 0.00024 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 0.38420 107 2PZ 0.00000 0.38878 108 3S 0.00000 0.00000 0.29982 109 3PX 0.00000 0.00000 0.00000 0.08950 110 3PY 0.09799 0.00000 0.00000 0.00000 0.08395 111 3PZ 0.00000 0.10204 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00006 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00338 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00044 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 0.00673 0.03108 0.05249 0.00719 119 2S 0.00702 0.00419 -0.00200 0.05009 0.00592 120 15 H 1S 0.00975 0.04365 0.03302 0.02644 0.00742 121 2S 0.00607 0.02922 0.01195 0.02821 0.00703 122 16 C 1S -0.00116 0.00000 0.00033 0.00000 -0.00144 123 2S 0.02429 0.00000 0.00226 0.00000 0.02029 124 2PX 0.00000 0.00000 0.00000 -0.00112 0.00000 125 2PY 0.08020 0.00000 0.02840 0.00000 0.03336 126 2PZ 0.00000 0.00055 0.00000 0.00000 0.00001 127 3S 0.02839 0.00000 -0.01460 0.00000 0.01970 128 3PX 0.00000 0.00000 0.00000 -0.00333 0.00000 129 3PY 0.03336 -0.00001 0.01973 0.00000 0.01347 130 3PZ 0.00000 -0.00108 -0.00001 0.00000 0.00001 131 4XX -0.00062 0.00000 -0.00089 0.00000 -0.00118 132 4YY 0.00261 0.00000 0.00381 0.00000 0.00187 133 4ZZ -0.00071 0.00000 -0.00122 0.00000 -0.00171 134 4XY 0.00000 0.00000 0.00000 0.00079 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00112 0.00000 0.00000 0.00000 137 17 H 1S -0.00034 -0.00001 -0.00152 -0.00125 -0.00285 138 2S -0.00487 -0.00002 -0.00222 -0.00433 -0.00893 139 18 H 1S -0.00033 -0.00008 -0.00207 -0.00059 -0.00186 140 2S -0.00490 -0.00086 -0.00712 -0.00260 -0.00705 141 19 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 142 2S 0.00000 0.00000 -0.00019 -0.00016 -0.00002 143 2PX 0.00000 0.00000 -0.00012 -0.00028 -0.00007 144 2PY 0.00000 0.00000 0.00003 0.00007 -0.00003 145 2PZ 0.00000 0.00000 -0.00012 -0.00055 -0.00009 146 3S -0.00001 -0.00009 -0.00145 -0.00144 -0.00010 147 3PX -0.00002 -0.00011 -0.00078 -0.00142 -0.00039 148 3PY -0.00001 -0.00002 0.00021 0.00026 -0.00019 149 3PZ -0.00002 0.00005 -0.00082 -0.00271 -0.00044 150 4XX 0.00000 0.00000 -0.00001 -0.00003 -0.00001 151 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00001 158 2PX 0.00000 0.00000 0.00003 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00003 -0.00001 161 3S 0.00000 0.00001 0.00017 -0.00008 0.00004 162 3PX 0.00000 0.00002 0.00050 -0.00011 -0.00014 163 3PY 0.00000 0.00000 0.00000 -0.00032 -0.00004 164 3PZ 0.00000 0.00000 0.00020 0.00024 -0.00007 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 -0.00002 -0.00007 0.00001 173 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00001 174 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 175 2PZ 0.00000 0.00000 -0.00005 -0.00011 0.00001 176 3S 0.00000 0.00001 -0.00008 -0.00044 0.00003 177 3PX 0.00003 0.00001 0.00038 0.00056 0.00013 178 3PY 0.00000 0.00000 0.00007 -0.00002 -0.00001 179 3PZ 0.00001 0.00000 -0.00021 -0.00077 0.00011 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00010 -0.00009 0.00000 187 2S -0.00002 0.00000 -0.00054 0.00120 -0.00019 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00001 0.00001 111 112 113 114 115 111 3PZ 0.09199 112 4XX 0.00000 0.00118 113 4YY 0.00000 -0.00012 0.00125 114 4ZZ 0.00000 -0.00005 -0.00011 0.00106 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00092 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 0.00558 0.00440 -0.00080 -0.00088 0.00172 119 2S 0.00381 0.00446 -0.00113 -0.00222 0.00039 120 15 H 1S 0.02968 0.00062 -0.00083 0.00094 0.00085 121 2S 0.02944 0.00055 -0.00148 0.00166 0.00021 122 16 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 123 2S 0.00001 -0.00025 0.00266 -0.00024 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00123 125 2PY 0.00000 -0.00062 0.00261 -0.00071 0.00000 126 2PZ -0.00109 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00090 0.00381 -0.00122 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00079 129 3PY -0.00001 -0.00118 0.00187 -0.00171 0.00000 130 3PZ -0.00384 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 -0.00017 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00074 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00020 0.00000 0.00002 0.00000 0.00006 138 2S -0.00023 -0.00005 -0.00016 0.00021 0.00030 139 18 H 1S -0.00082 0.00000 0.00003 0.00000 0.00003 140 2S -0.00177 0.00013 -0.00005 0.00004 0.00017 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00040 0.00000 0.00000 0.00000 0.00000 146 3S -0.00027 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00262 0.00002 0.00000 -0.00003 0.00000 148 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00166 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 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 0.00024 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00021 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00018 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 -0.00001 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 0.00014 0.00001 0.00000 0.00000 0.00000 178 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00128 117 4YZ 0.00000 0.00090 118 14 H 1S 0.00105 0.00019 0.21431 119 2S 0.00030 0.00003 0.11233 0.16968 120 15 H 1S 0.00327 0.00096 -0.00048 -0.00800 0.21401 121 2S 0.00078 0.00021 -0.00779 -0.02447 0.11459 122 16 C 1S 0.00000 0.00000 0.00000 0.00011 0.00000 123 2S 0.00000 0.00000 -0.00012 -0.00187 -0.00012 124 2PX 0.00000 0.00000 -0.00013 -0.00208 -0.00009 125 2PY 0.00000 0.00000 -0.00033 -0.00485 -0.00033 126 2PZ 0.00000 0.00112 -0.00001 -0.00003 -0.00008 127 3S 0.00000 0.00000 -0.00153 -0.00225 -0.00207 128 3PX 0.00000 0.00000 -0.00125 -0.00434 -0.00059 129 3PY 0.00000 0.00000 -0.00284 -0.00891 -0.00186 130 3PZ 0.00000 0.00074 -0.00020 -0.00024 -0.00083 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00000 134 4XY 0.00000 0.00000 0.00006 0.00030 0.00003 135 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00004 137 17 H 1S 0.00000 0.00000 -0.00004 -0.00191 0.00000 138 2S -0.00001 0.00002 -0.00191 -0.01016 0.00043 139 18 H 1S -0.00001 0.00004 0.00000 0.00043 -0.00006 140 2S -0.00003 0.00016 0.00040 0.00383 -0.00211 141 19 O 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 142 2S 0.00000 0.00000 0.00000 0.00017 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00066 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00178 0.00000 146 3S 0.00001 0.00000 -0.00017 0.00164 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00388 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 149 3PZ 0.00000 0.00000 -0.00011 0.00853 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 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 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00000 0.00000 0.00013 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00016 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00016 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 0.00001 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00021 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00025 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00010 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 176 3S 0.00000 0.00000 -0.00016 -0.00117 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00050 0.00000 178 3PY 0.00000 0.00000 0.00009 0.00049 0.00000 179 3PZ 0.00000 0.00000 -0.00031 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00005 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 -0.00041 0.00000 187 2S 0.00000 0.00000 0.00041 -0.00162 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 189 2S 0.00000 0.00000 0.00001 0.00030 0.00000 121 122 123 124 125 121 2S 0.16110 122 16 C 1S 0.00013 2.05103 123 2S -0.00205 -0.01171 0.30657 124 2PX -0.00128 0.00000 0.00000 0.40826 125 2PY -0.00489 0.00000 0.00000 0.00000 0.38424 126 2PZ -0.00087 0.00000 0.00000 0.00000 0.00000 127 3S -0.00709 -0.03443 0.22837 0.00000 0.00000 128 3PX -0.00259 0.00000 0.00000 0.10760 0.00000 129 3PY -0.00704 0.00000 0.00000 0.00000 0.09800 130 3PZ -0.00179 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00013 -0.00141 -0.00007 0.00000 0.00000 132 4YY -0.00005 -0.00122 -0.00379 0.00000 0.00000 133 4ZZ 0.00004 -0.00128 -0.00252 0.00000 0.00000 134 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00016 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00040 -0.00157 0.02644 0.07768 0.01140 138 2S 0.00384 -0.00041 0.00868 0.05033 0.00710 139 18 H 1S -0.00211 -0.00155 0.02615 0.04095 0.00979 140 2S -0.00891 -0.00064 0.00984 0.02802 0.00610 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 0.00006 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00001 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 0.00000 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 -0.00003 -0.00017 -0.00001 162 3PX -0.00002 0.00000 -0.00013 -0.00023 -0.00002 163 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 164 3PZ -0.00001 0.00000 -0.00007 -0.00025 -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 0.00002 0.00000 -0.00002 -0.00010 0.00000 177 3PX -0.00004 0.00000 0.00004 0.00020 0.00003 178 3PY -0.00001 0.00000 0.00001 0.00003 0.00000 179 3PZ 0.00000 0.00000 -0.00002 -0.00019 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 0.00004 0.00000 0.00001 0.00024 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.38879 127 3S 0.00000 0.29968 128 3PX 0.00000 0.00000 0.08951 129 3PY 0.00000 0.00000 0.00000 0.08398 130 3PZ 0.10203 0.00000 0.00000 0.00000 0.09193 131 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00338 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00044 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 0.00661 0.03107 0.05248 0.00729 0.00550 138 2S 0.00411 -0.00203 0.05009 0.00600 0.00375 139 18 H 1S 0.04367 0.03303 0.02639 0.00745 0.02969 140 2S 0.02924 0.01200 0.02817 0.00707 0.02946 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00001 0.00001 143 2PX 0.00000 0.00003 -0.00001 -0.00002 0.00001 144 2PY 0.00000 0.00000 -0.00003 0.00000 0.00002 145 2PZ 0.00000 0.00001 0.00003 -0.00001 0.00000 146 3S 0.00001 0.00017 -0.00008 0.00004 0.00024 147 3PX 0.00002 0.00049 -0.00011 -0.00014 0.00020 148 3PY 0.00000 0.00000 -0.00032 -0.00004 0.00018 149 3PZ 0.00000 0.00020 0.00024 -0.00007 0.00000 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 0.00001 0.00001 0.00000 0.00000 157 2S 0.00000 -0.00019 -0.00016 -0.00001 -0.00001 158 2PX 0.00000 -0.00012 -0.00027 -0.00007 0.00047 159 2PY 0.00000 0.00003 0.00006 -0.00003 -0.00003 160 2PZ 0.00000 -0.00012 -0.00055 -0.00009 0.00040 161 3S -0.00009 -0.00145 -0.00144 -0.00010 -0.00026 162 3PX -0.00011 -0.00080 -0.00142 -0.00039 0.00261 163 3PY -0.00002 0.00020 0.00026 -0.00020 -0.00021 164 3PZ 0.00004 -0.00083 -0.00270 -0.00043 0.00166 165 4XX 0.00000 -0.00001 -0.00003 -0.00001 0.00002 166 4YY 0.00000 0.00001 0.00002 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00001 0.00003 0.00000 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00007 0.00001 0.00000 173 2PX 0.00000 0.00000 -0.00005 -0.00001 -0.00001 174 2PY 0.00000 0.00001 -0.00001 0.00000 0.00000 175 2PZ 0.00000 -0.00005 -0.00010 0.00001 0.00000 176 3S 0.00001 -0.00009 -0.00044 0.00003 0.00000 177 3PX 0.00001 0.00038 0.00056 0.00013 0.00013 178 3PY 0.00000 0.00007 -0.00002 -0.00001 0.00004 179 3PZ 0.00000 -0.00021 -0.00077 0.00011 -0.00008 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00010 -0.00009 0.00000 0.00000 187 2S 0.00000 -0.00052 0.00120 -0.00019 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00001 0.00001 0.00004 131 132 133 134 135 131 4XX 0.00118 132 4YY -0.00012 0.00124 133 4ZZ -0.00005 -0.00011 0.00106 134 4XY 0.00000 0.00000 0.00000 0.00092 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00128 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00439 -0.00079 -0.00089 0.00174 0.00103 138 2S 0.00446 -0.00112 -0.00223 0.00039 0.00029 139 18 H 1S 0.00061 -0.00083 0.00094 0.00085 0.00326 140 2S 0.00054 -0.00148 0.00167 0.00021 0.00078 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00001 162 3PX 0.00002 0.00000 -0.00003 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 -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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00090 137 17 H 1S 0.00019 0.21431 138 2S 0.00003 0.11234 0.16975 139 18 H 1S 0.00096 -0.00048 -0.00801 0.21401 140 2S 0.00021 -0.00779 -0.02451 0.11460 0.16115 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 146 3S 0.00000 0.00000 0.00013 0.00000 -0.00001 147 3PX 0.00000 0.00000 -0.00016 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00016 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 -0.00002 0.00000 0.00000 157 2S 0.00000 0.00000 0.00017 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00067 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00178 0.00000 0.00000 161 3S 0.00000 -0.00017 0.00164 0.00000 0.00006 162 3PX 0.00000 0.00003 0.00389 0.00000 0.00002 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00011 0.00854 0.00000 0.00001 165 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00011 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00021 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00025 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00010 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 176 3S 0.00000 -0.00016 -0.00118 0.00000 0.00002 177 3PX 0.00000 0.00023 0.00051 0.00000 -0.00004 178 3PY 0.00000 0.00009 0.00050 0.00000 -0.00001 179 3PZ 0.00000 -0.00031 0.00006 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00005 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 -0.00041 0.00000 0.00000 187 2S 0.00000 0.00041 -0.00163 0.00000 0.00004 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 141 142 143 144 145 141 19 O 1S 2.07618 142 2S -0.04171 0.50282 143 2PX 0.00000 0.00000 0.64516 144 2PY 0.00000 0.00000 0.00000 0.65512 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.72043 146 3S -0.04198 0.45996 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20443 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21107 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23687 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00462 0.00000 0.00000 0.00000 152 4ZZ -0.00045 -0.00365 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 0.00035 0.00000 -0.00097 0.00000 162 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 163 3PY 0.00002 -0.00049 0.00000 -0.00579 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 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 -0.00017 -0.00003 172 2S 0.00000 -0.00007 0.00268 0.01088 0.00175 173 2PX -0.00012 0.00252 0.00046 0.01208 0.00188 174 2PY -0.00034 0.00705 0.01055 0.02169 0.00803 175 2PZ -0.00008 0.00162 0.00203 0.00846 -0.00030 176 3S 0.00104 -0.01572 0.00172 0.00984 0.00123 177 3PX 0.00016 -0.00180 -0.00020 0.00558 0.00181 178 3PY -0.00014 0.00071 0.00524 0.00127 0.00411 179 3PZ 0.00011 -0.00119 0.00269 0.00375 0.00315 180 4XX 0.00001 -0.00022 -0.00009 0.00023 0.00035 181 4YY -0.00006 0.00174 0.00158 -0.00033 0.00107 182 4ZZ 0.00001 -0.00020 0.00019 -0.00007 0.00009 183 4XY -0.00004 0.00100 -0.00010 0.00246 0.00121 184 4XZ -0.00001 0.00019 0.00003 0.00087 0.00000 185 4YZ -0.00003 0.00076 0.00121 0.00176 -0.00001 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00004 -0.00022 187 2S 0.00006 -0.00079 0.00100 -0.00102 -0.00698 188 23 H 1S 0.00000 -0.00005 -0.00022 -0.00004 0.00001 189 2S 0.00004 -0.00092 -0.00552 -0.00110 0.00047 146 147 148 149 150 146 3S 0.78080 147 3PX 0.00000 0.26931 148 3PY 0.00000 0.00000 0.27211 149 3PZ 0.00000 0.00000 0.00000 0.31758 150 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 151 4YY -0.01287 0.00000 0.00000 0.00000 -0.00008 152 4ZZ -0.00582 0.00000 0.00000 0.00000 0.00002 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 0.00035 0.00000 -0.00049 0.00000 0.00000 158 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 159 2PY -0.00097 0.00000 -0.00579 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 161 3S 0.00634 0.00000 -0.00443 -0.00002 -0.00002 162 3PX 0.00000 0.00091 0.00000 0.00000 0.00000 163 3PY -0.00445 0.00000 -0.02467 0.00000 -0.00007 164 3PZ 0.00002 0.00000 0.00000 0.00043 0.00000 165 4XX -0.00002 0.00000 -0.00007 0.00000 0.00000 166 4YY -0.00026 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00004 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 -0.00001 0.00000 171 21 C 1S 0.00089 -0.00035 -0.00268 -0.00021 0.00000 172 2S -0.01433 0.00388 0.02696 0.00212 -0.00002 173 2PX 0.00276 -0.00345 0.01734 0.00122 -0.00015 174 2PY 0.00721 0.01106 0.02038 0.00937 -0.00031 175 2PZ 0.00241 0.00145 0.01250 -0.00401 0.00001 176 3S -0.06155 0.00144 0.02193 0.00057 0.00036 177 3PX -0.00547 0.00004 0.00902 0.00253 -0.00036 178 3PY -0.00301 0.00683 0.00005 0.00584 -0.00015 179 3PZ -0.00494 0.00455 0.00590 0.00953 -0.00006 180 4XX -0.00106 -0.00128 0.00081 0.00133 0.00002 181 4YY 0.00564 0.00227 -0.00056 0.00156 -0.00011 182 4ZZ -0.00165 0.00109 -0.00027 -0.00102 -0.00001 183 4XY 0.00085 0.00029 0.00114 0.00086 0.00000 184 4XZ 0.00009 -0.00005 0.00060 0.00017 0.00000 185 4YZ 0.00062 0.00086 0.00081 0.00081 -0.00004 186 22 H 1S -0.00192 0.00067 -0.00078 -0.00538 0.00000 187 2S -0.00674 0.00496 -0.00375 -0.02730 -0.00015 188 23 H 1S -0.00144 -0.00529 -0.00047 0.00039 0.00009 189 2S -0.00055 -0.02216 -0.00292 0.00215 0.00063 151 152 153 154 155 151 4YY 0.00284 152 4ZZ -0.00006 0.00080 153 4XY 0.00000 0.00000 0.00152 154 4XZ 0.00000 0.00000 0.00000 0.00047 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 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 -0.00026 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00002 -0.00004 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00253 -0.00009 0.00085 0.00011 0.00064 173 2PX 0.00208 -0.00003 -0.00002 -0.00001 0.00046 174 2PY 0.00180 -0.00021 0.00055 0.00012 0.00053 175 2PZ 0.00139 -0.00003 0.00041 0.00005 0.00008 176 3S 0.00288 0.00020 0.00030 0.00002 0.00024 177 3PX 0.00112 -0.00003 0.00011 0.00004 0.00011 178 3PY 0.00043 0.00009 0.00006 -0.00001 0.00004 179 3PZ 0.00079 -0.00016 0.00013 0.00007 0.00026 180 4XX 0.00002 -0.00004 -0.00001 0.00000 0.00000 181 4YY -0.00004 -0.00006 0.00011 -0.00004 0.00007 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00016 -0.00004 -0.00001 0.00000 0.00009 184 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00013 0.00000 0.00008 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00003 187 2S -0.00015 0.00077 0.00002 0.00005 -0.00014 188 23 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 189 2S -0.00031 -0.00025 -0.00010 0.00000 0.00001 156 157 158 159 160 156 20 O 1S 2.07618 157 2S -0.04171 0.50285 158 2PX 0.00000 0.00000 0.64518 159 2PY 0.00000 0.00000 0.00000 0.65552 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.72003 161 3S -0.04198 0.45992 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20441 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21124 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23666 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00463 0.00000 0.00000 0.00000 167 4ZZ -0.00045 -0.00363 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 -0.00017 -0.00003 172 2S 0.00000 -0.00007 0.00268 0.01083 0.00178 173 2PX -0.00012 0.00253 0.00048 0.01206 0.00192 174 2PY -0.00034 0.00701 0.01053 0.02144 0.00811 175 2PZ -0.00008 0.00164 0.00207 0.00853 -0.00028 176 3S 0.00104 -0.01572 0.00172 0.00981 0.00125 177 3PX 0.00016 -0.00180 -0.00020 0.00557 0.00183 178 3PY -0.00014 0.00072 0.00522 0.00123 0.00414 179 3PZ 0.00011 -0.00119 0.00273 0.00378 0.00309 180 4XX 0.00001 -0.00022 -0.00009 0.00023 0.00035 181 4YY -0.00006 0.00172 0.00156 -0.00034 0.00107 182 4ZZ 0.00001 -0.00020 0.00020 -0.00006 0.00009 183 4XY -0.00004 0.00099 -0.00010 0.00243 0.00123 184 4XZ -0.00001 0.00019 0.00003 0.00088 -0.00001 185 4YZ -0.00003 0.00077 0.00122 0.00176 -0.00002 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00004 -0.00022 187 2S 0.00006 -0.00079 0.00100 -0.00100 -0.00700 188 23 H 1S 0.00000 -0.00005 -0.00022 -0.00004 0.00001 189 2S 0.00004 -0.00092 -0.00553 -0.00111 0.00048 161 162 163 164 165 161 3S 0.78063 162 3PX 0.00000 0.26925 163 3PY 0.00000 0.00000 0.27237 164 3PZ 0.00000 0.00000 0.00000 0.31721 165 4XX -0.00300 0.00000 0.00000 0.00000 0.00091 166 4YY -0.01288 0.00000 0.00000 0.00000 -0.00008 167 4ZZ -0.00580 0.00000 0.00000 0.00000 0.00002 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 0.00089 -0.00036 -0.00267 -0.00022 0.00000 172 2S -0.01432 0.00390 0.02685 0.00218 -0.00002 173 2PX 0.00277 -0.00344 0.01733 0.00127 -0.00015 174 2PY 0.00718 0.01106 0.02009 0.00947 -0.00030 175 2PZ 0.00244 0.00149 0.01262 -0.00402 0.00001 176 3S -0.06152 0.00146 0.02187 0.00061 0.00037 177 3PX -0.00547 0.00002 0.00900 0.00257 -0.00036 178 3PY -0.00296 0.00678 0.00003 0.00589 -0.00015 179 3PZ -0.00498 0.00461 0.00596 0.00940 -0.00006 180 4XX -0.00106 -0.00128 0.00081 0.00135 0.00002 181 4YY 0.00561 0.00225 -0.00059 0.00158 -0.00010 182 4ZZ -0.00164 0.00110 -0.00023 -0.00103 -0.00001 183 4XY 0.00085 0.00029 0.00113 0.00087 0.00000 184 4XZ 0.00009 -0.00005 0.00061 0.00017 0.00000 185 4YZ 0.00063 0.00086 0.00081 0.00079 -0.00004 186 22 H 1S -0.00192 0.00067 -0.00076 -0.00540 0.00000 187 2S -0.00675 0.00496 -0.00367 -0.02736 -0.00015 188 23 H 1S -0.00144 -0.00530 -0.00047 0.00040 0.00009 189 2S -0.00054 -0.02217 -0.00295 0.00219 0.00062 166 167 168 169 170 166 4YY 0.00284 167 4ZZ -0.00006 0.00079 168 4XY 0.00000 0.00000 0.00152 169 4XZ 0.00000 0.00000 0.00000 0.00046 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00251 -0.00009 0.00085 0.00011 0.00065 173 2PX 0.00207 -0.00002 -0.00002 -0.00001 0.00046 174 2PY 0.00177 -0.00020 0.00054 0.00012 0.00053 175 2PZ 0.00140 -0.00004 0.00041 0.00005 0.00007 176 3S 0.00287 0.00021 0.00030 0.00002 0.00024 177 3PX 0.00112 -0.00003 0.00011 0.00004 0.00011 178 3PY 0.00042 0.00010 0.00005 -0.00001 0.00004 179 3PZ 0.00080 -0.00017 0.00013 0.00007 0.00025 180 4XX 0.00002 -0.00004 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00011 -0.00004 0.00007 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00016 -0.00004 -0.00001 0.00000 0.00009 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00013 0.00000 0.00008 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00015 0.00077 0.00002 0.00005 -0.00015 188 23 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 189 2S -0.00031 -0.00025 -0.00010 0.00000 0.00001 171 172 173 174 175 171 21 C 1S 2.05026 172 2S -0.01451 0.34527 173 2PX 0.00000 0.00000 0.41376 174 2PY 0.00000 0.00000 0.00000 0.28615 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.43024 176 3S -0.02853 0.21770 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08615 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 0.08371 180 4XX -0.00139 -0.00010 0.00000 0.00000 0.00000 181 4YY -0.00102 -0.00770 0.00000 0.00000 0.00000 182 4ZZ -0.00143 0.00062 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 -0.00194 0.03407 0.00226 0.00000 0.09856 187 2S -0.00114 0.01739 0.00195 0.00000 0.05830 188 23 H 1S -0.00192 0.03396 0.08992 0.00000 0.01118 189 2S -0.00117 0.01726 0.05217 0.00000 0.00755 176 177 178 179 180 176 3S 0.24104 177 3PX 0.00000 0.06178 178 3PY 0.00000 0.00000 0.02824 179 3PZ 0.00000 0.00000 0.00000 0.06597 180 4XX 0.00123 0.00000 0.00000 0.00000 0.00298 181 4YY -0.00809 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00233 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 0.04287 0.00042 0.00000 0.04298 -0.00144 187 2S 0.02661 0.00039 0.00000 0.02688 -0.00552 188 23 H 1S 0.04149 0.04466 0.00000 0.00202 0.00754 189 2S 0.02413 0.03595 0.00000 0.00022 0.00803 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00042 0.00313 183 4XY 0.00000 0.00000 0.00256 184 4XZ 0.00000 0.00000 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00235 186 22 H 1S -0.00139 0.00895 0.00000 0.00023 0.00000 187 2S -0.00279 0.00958 0.00000 0.00000 0.00000 188 23 H 1S -0.00140 -0.00146 0.00000 0.00171 0.00000 189 2S -0.00271 -0.00464 0.00000 0.00034 0.00000 186 187 188 189 186 22 H 1S 0.22259 187 2S 0.11685 0.18520 188 23 H 1S -0.00058 -0.01097 0.22294 189 2S -0.00997 -0.04053 0.11287 0.16170 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70233 3 2PX 0.66071 4 2PY 0.74648 5 2PZ 0.67724 6 3S 0.50064 7 3PX 0.30148 8 3PY 0.20183 9 3PZ 0.31643 10 4XX -0.00999 11 4YY 0.00138 12 4ZZ -0.00730 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70144 18 2PX 0.62531 19 2PY 0.72173 20 2PZ 0.68164 21 3S 0.60303 22 3PX 0.30490 23 3PY 0.25704 24 3PZ 0.25875 25 4XX -0.01403 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00747 30 4YZ 0.00653 31 3 C 1S 1.99281 32 2S 0.70138 33 2PX 0.62557 34 2PY 0.72157 35 2PZ 0.68150 36 3S 0.60335 37 3PX 0.30433 38 3PY 0.25735 39 3PZ 0.25871 40 4XX -0.01397 41 4YY 0.01100 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00749 45 4YZ 0.00652 46 4 C 1S 1.99197 47 2S 0.70227 48 2PX 0.66085 49 2PY 0.74635 50 2PZ 0.67731 51 3S 0.50067 52 3PX 0.30116 53 3PY 0.20205 54 3PZ 0.31656 55 4XX -0.00998 56 4YY 0.00142 57 4ZZ -0.00734 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35119 63 6 H 1S 0.53332 64 2S 0.35121 65 7 C 1S 1.99238 66 2S 0.70400 67 2PX 0.58751 68 2PY 0.75182 69 2PZ 0.65519 70 3S 0.50392 71 3PX 0.23763 72 3PY 0.17127 73 3PZ 0.27959 74 4XX -0.00695 75 4YY 0.00812 76 4ZZ -0.00342 77 4XY 0.01084 78 4XZ 0.01093 79 4YZ 0.01430 80 8 H 1S 0.53222 81 2S 0.29824 82 9 C 1S 1.99238 83 2S 0.70391 84 2PX 0.58738 85 2PY 0.75216 86 2PZ 0.65493 87 3S 0.50423 88 3PX 0.23742 89 3PY 0.17162 90 3PZ 0.27946 91 4XX -0.00691 92 4YY 0.00818 93 4ZZ -0.00343 94 4XY 0.01080 95 4XZ 0.01095 96 4YZ 0.01430 97 10 H 1S 0.53225 98 2S 0.29829 99 11 H 1S 0.53364 100 2S 0.33917 101 12 H 1S 0.53365 102 2S 0.33923 103 13 C 1S 1.99221 104 2S 0.68103 105 2PX 0.71913 106 2PY 0.68983 107 2PZ 0.69609 108 3S 0.58731 109 3PX 0.33866 110 3PY 0.26380 111 3PZ 0.28331 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00064 115 4XY 0.00701 116 4XZ 0.00958 117 4YZ 0.00772 118 14 H 1S 0.52756 119 2S 0.32789 120 15 H 1S 0.52594 121 2S 0.33047 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71908 125 2PY 0.68987 126 2PZ 0.69613 127 3S 0.58734 128 3PX 0.33865 129 3PY 0.26398 130 3PZ 0.28325 131 4XX 0.00485 132 4YY -0.00226 133 4ZZ -0.00063 134 4XY 0.00704 135 4XZ 0.00957 136 4YZ 0.00771 137 17 H 1S 0.52755 138 2S 0.32789 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89916 143 2PX 0.93241 144 2PY 0.94910 145 2PZ 1.01570 146 3S 1.02327 147 3PX 0.52037 148 3PY 0.56541 149 3PZ 0.58478 150 4XX 0.00086 151 4YY -0.00160 152 4ZZ -0.00655 153 4XY 0.00753 154 4XZ 0.00383 155 4YZ 0.00627 156 20 O 1S 1.99238 157 2S 0.89919 158 2PX 0.93243 159 2PY 0.94956 160 2PZ 1.01522 161 3S 1.02319 162 3PX 0.52031 163 3PY 0.56574 164 3PZ 0.58432 165 4XX 0.00086 166 4YY -0.00164 167 4ZZ -0.00652 168 4XY 0.00755 169 4XZ 0.00381 170 4YZ 0.00630 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70870 174 2PY 0.51737 175 2PZ 0.73270 176 3S 0.47411 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25030 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31147 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925999 0.511689 -0.044425 0.551155 0.368691 -0.050644 2 C 0.511689 5.029506 -0.023851 -0.044576 -0.053710 0.006253 3 C -0.044425 -0.023851 5.029964 0.511028 0.006255 -0.053712 4 C 0.551155 -0.044576 0.511028 4.927471 -0.050700 0.368718 5 H 0.368691 -0.053710 0.006255 -0.050700 0.622263 -0.007450 6 H -0.050644 0.006253 -0.053712 0.368718 -0.007450 0.622206 7 C -0.034189 0.158879 -0.011981 -0.033090 0.001184 -0.000004 8 H -0.006331 -0.031209 0.001794 0.002535 0.000549 0.000003 9 C -0.032910 -0.011921 0.159431 -0.034707 0.000000 0.001182 10 H 0.002506 0.001798 -0.031452 -0.006356 0.000003 0.000556 11 H 0.007153 0.000209 0.363129 -0.041415 -0.000136 -0.007465 12 H -0.041445 0.363150 0.000204 0.007152 -0.007466 -0.000137 13 C -0.030719 -0.035395 0.375217 -0.021523 -0.000188 0.005454 14 H 0.000940 0.001761 -0.034007 0.003924 0.000016 -0.000192 15 H 0.002121 0.002038 -0.038323 -0.006125 0.000006 -0.000043 16 C -0.021598 0.375378 -0.035352 -0.030724 0.005457 -0.000187 17 H 0.003913 -0.033998 0.001744 0.000945 -0.000192 0.000016 18 H -0.006107 -0.038372 0.002059 0.002108 -0.000043 0.000006 19 O 0.000989 -0.000627 -0.021126 0.001083 0.000002 -0.000032 20 O 0.001061 -0.021036 -0.000635 0.000996 -0.000032 0.000002 21 C -0.000147 0.000316 0.000314 -0.000148 0.000000 0.000000 22 H -0.000069 0.000905 0.000912 -0.000070 0.000000 0.000000 23 H 0.000013 -0.000132 -0.000133 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034189 -0.006331 -0.032910 0.002506 0.007153 -0.041445 2 C 0.158879 -0.031209 -0.011921 0.001798 0.000209 0.363150 3 C -0.011981 0.001794 0.159431 -0.031452 0.363129 0.000204 4 C -0.033090 0.002535 -0.034707 -0.006356 -0.041415 0.007152 5 H 0.001184 0.000549 0.000000 0.000003 -0.000136 -0.007466 6 H -0.000004 0.000003 0.001182 0.000556 -0.007465 -0.000137 7 C 4.956261 0.382429 0.452962 -0.039903 0.001882 -0.014229 8 H 0.382429 0.551088 -0.039918 -0.001044 -0.000049 -0.001355 9 C 0.452962 -0.039918 4.956680 0.382459 -0.014349 0.001858 10 H -0.039903 -0.001044 0.382459 0.551448 -0.001388 -0.000048 11 H 0.001882 -0.000049 -0.014349 -0.001388 0.610296 -0.000004 12 H -0.014229 -0.001355 0.001858 -0.000048 -0.000004 0.610278 13 C -0.018693 0.000294 -0.009751 0.001381 -0.049984 0.005446 14 H 0.001401 -0.000069 -0.012413 0.000686 -0.000701 -0.000175 15 H 0.000377 0.000006 0.002680 -0.000098 -0.000813 -0.000125 16 C -0.009555 0.001355 -0.018581 0.000290 0.005444 -0.050012 17 H -0.012481 0.000686 0.001399 -0.000069 -0.000175 -0.000705 18 H 0.002668 -0.000098 0.000377 0.000006 -0.000125 -0.000806 19 O -0.032220 0.002416 0.209054 -0.037971 0.001405 -0.000023 20 O 0.209282 -0.037943 -0.032270 0.002414 -0.000023 0.001398 21 C -0.052113 0.005575 -0.052139 0.005569 -0.000095 -0.000093 22 H 0.005204 -0.000367 0.005191 -0.000369 0.000011 0.000011 23 H 0.003049 0.000110 0.003058 0.000112 0.000001 0.000001 13 14 15 16 17 18 1 C -0.030719 0.000940 0.002121 -0.021598 0.003913 -0.006107 2 C -0.035395 0.001761 0.002038 0.375378 -0.033998 -0.038372 3 C 0.375217 -0.034007 -0.038323 -0.035352 0.001744 0.002059 4 C -0.021523 0.003924 -0.006125 -0.030724 0.000945 0.002108 5 H -0.000188 0.000016 0.000006 0.005457 -0.000192 -0.000043 6 H 0.005454 -0.000192 -0.000043 -0.000187 0.000016 0.000006 7 C -0.018693 0.001401 0.000377 -0.009555 -0.012481 0.002668 8 H 0.000294 -0.000069 0.000006 0.001355 0.000686 -0.000098 9 C -0.009751 -0.012413 0.002680 -0.018581 0.001399 0.000377 10 H 0.001381 0.000686 -0.000098 0.000290 -0.000069 0.000006 11 H -0.049984 -0.000701 -0.000813 0.005444 -0.000175 -0.000125 12 H 0.005446 -0.000175 -0.000125 -0.050012 -0.000705 -0.000806 13 C 5.061620 0.352042 0.372504 0.339161 -0.030466 -0.032945 14 H 0.352042 0.608646 -0.040750 -0.030486 -0.014021 0.004660 15 H 0.372504 -0.040750 0.604284 -0.032906 0.004664 -0.013181 16 C 0.339161 -0.030486 -0.032906 5.061403 0.352000 0.372554 17 H -0.030466 -0.014021 0.004664 0.352000 0.608745 -0.040795 18 H -0.032945 0.004660 -0.013181 0.372554 -0.040795 0.604362 19 O -0.007160 0.016331 0.000098 0.001079 -0.000045 -0.000035 20 O 0.001097 -0.000049 -0.000035 -0.007171 0.016371 0.000097 21 C -0.000413 -0.000780 -0.000022 -0.000426 -0.000778 -0.000022 22 H 0.000549 -0.001626 0.000046 0.000560 -0.001636 0.000046 23 H 0.000098 0.000315 -0.000002 0.000097 0.000316 -0.000002 19 20 21 22 23 1 C 0.000989 0.001061 -0.000147 -0.000069 0.000013 2 C -0.000627 -0.021036 0.000316 0.000905 -0.000132 3 C -0.021126 -0.000635 0.000314 0.000912 -0.000133 4 C 0.001083 0.000996 -0.000148 -0.000070 0.000013 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032220 0.209282 -0.052113 0.005204 0.003049 8 H 0.002416 -0.037943 0.005575 -0.000367 0.000110 9 C 0.209054 -0.032270 -0.052139 0.005191 0.003058 10 H -0.037971 0.002414 0.005569 -0.000369 0.000112 11 H 0.001405 -0.000023 -0.000095 0.000011 0.000001 12 H -0.000023 0.001398 -0.000093 0.000011 0.000001 13 C -0.007160 0.001097 -0.000413 0.000549 0.000098 14 H 0.016331 -0.000049 -0.000780 -0.001626 0.000315 15 H 0.000098 -0.000035 -0.000022 0.000046 -0.000002 16 C 0.001079 -0.007171 -0.000426 0.000560 0.000097 17 H -0.000045 0.016371 -0.000778 -0.001636 0.000316 18 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 19 O 8.238725 -0.040236 0.246490 -0.047747 -0.037530 20 O -0.040236 8.238270 0.246390 -0.047724 -0.037517 21 C 0.246490 0.246390 4.680535 0.357227 0.364827 22 H -0.047747 -0.047724 0.357227 0.641501 -0.062047 23 H -0.037530 -0.037517 0.364827 -0.062047 0.610373 Mulliken charges: 1 1 C -0.107646 2 C -0.157056 3 C -0.157054 4 C -0.107695 5 H 0.115492 6 H 0.115469 7 C 0.082880 8 H 0.169542 9 C 0.082626 10 H 0.169468 11 H 0.127192 12 H 0.127124 13 C -0.277628 14 H 0.144544 15 H 0.143598 16 C -0.277779 17 H 0.144560 18 H 0.143587 19 O -0.492920 20 O -0.492706 21 C 0.199932 22 H 0.149491 23 H 0.154979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007845 2 C -0.029932 3 C -0.029862 4 C 0.007774 7 C 0.252422 9 C 0.252095 13 C 0.010514 16 C 0.010368 19 O -0.492920 20 O -0.492706 21 C 0.504402 APT charges: 1 1 C -0.483969 2 C -0.592778 3 C -0.593085 4 C -0.484614 5 H 0.584607 6 H 0.584520 7 C -0.365061 8 H 0.517868 9 C -0.365371 10 H 0.518122 11 H 0.460145 12 H 0.460177 13 C -0.861168 14 H 0.335071 15 H 0.546099 16 C -0.861317 17 H 0.334852 18 H 0.546191 19 O -0.345700 20 O -0.345282 21 C -0.539842 22 H 0.319930 23 H 0.630602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100638 2 C -0.132600 3 C -0.132940 4 C 0.099907 7 C 0.152807 9 C 0.152751 13 C 0.020002 16 C 0.019727 19 O -0.345700 20 O -0.345282 21 C 0.410690 Electronic spatial extent (au): = 1390.8404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= -0.0006 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8586 YY= -66.1590 ZZ= -61.7276 XY= -0.0036 XZ= 2.6008 YZ= -0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= -1.5773 ZZ= 2.8541 XY= -0.0036 XZ= 2.6008 YZ= -0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8774 YYY= 0.0255 ZZZ= -2.9510 XYY= -5.2666 XXY= -0.0341 XXZ= 1.4970 XZZ= 3.9432 YZZ= -0.0114 YYZ= -5.0918 XYZ= -0.0229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5974 YYYY= -454.7174 ZZZZ= -407.1504 XXXY= -0.0599 XXXZ= 19.5294 YYYX= 0.0131 YYYZ= -0.0107 ZZZX= -0.3716 ZZZY= 0.0485 XXYY= -253.5510 XXZZ= -216.4300 YYZZ= -137.9495 XXYZ= -0.0365 YYXZ= 3.5038 ZZXY= 0.0119 N-N= 6.604928743409D+02 E-N=-2.486039753266D+03 KE= 4.958095019440D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170485 29.026896 2 O -19.170373 29.026903 3 O -10.293251 15.889667 4 O -10.241241 15.882525 5 O -10.240712 15.893931 6 O -10.188227 15.889231 7 O -10.188143 15.887256 8 O -10.180509 15.882656 9 O -10.180312 15.889291 10 O -10.166799 15.876242 11 O -10.166281 15.886054 12 O -1.088070 2.283549 13 O -0.999379 2.767629 14 O -0.835085 1.394704 15 O -0.760562 1.677542 16 O -0.734132 1.497477 17 O -0.732314 1.513692 18 O -0.641314 1.900758 19 O -0.612377 1.610879 20 O -0.599428 1.542356 21 O -0.587120 1.401522 22 O -0.527546 1.247104 23 O -0.511449 1.103866 24 O -0.493557 1.049612 25 O -0.470957 1.359552 26 O -0.443158 1.030787 27 O -0.442923 1.605527 28 O -0.434989 1.690125 29 O -0.406470 1.392554 30 O -0.399574 1.219047 31 O -0.388392 1.812023 32 O -0.385875 1.223116 33 O -0.372166 1.422890 34 O -0.355796 1.385012 35 O -0.347153 2.473908 36 O -0.324460 1.482188 37 O -0.317521 1.405766 38 O -0.313658 1.774075 39 O -0.279432 1.502698 40 O -0.202598 1.352201 41 O -0.183881 1.751940 42 V 0.000737 1.510819 43 V 0.017746 1.637616 44 V 0.080533 0.954746 45 V 0.107047 1.041414 46 V 0.113919 1.991161 47 V 0.120978 0.961846 48 V 0.125966 1.513960 49 V 0.132783 1.334377 50 V 0.144514 1.274161 51 V 0.146387 1.254218 52 V 0.164475 1.924830 53 V 0.168396 1.646753 54 V 0.175849 1.299225 55 V 0.191582 1.262906 56 V 0.192292 1.997559 57 V 0.203079 1.233065 58 V 0.228770 1.228799 59 V 0.235367 1.167209 60 V 0.242933 1.427119 61 V 0.252976 1.464781 62 V 0.309589 1.689256 63 V 0.313844 1.507985 64 V 0.327891 1.919344 65 V 0.358491 2.545097 66 V 0.437458 1.981463 67 V 0.471548 1.808842 68 V 0.475884 1.813557 69 V 0.493249 1.677283 70 V 0.513307 2.067324 71 V 0.522674 1.954964 72 V 0.542357 2.476025 73 V 0.544427 1.920762 74 V 0.552829 1.951618 75 V 0.561826 2.277075 76 V 0.574667 2.142455 77 V 0.605502 2.269498 78 V 0.618987 1.980546 79 V 0.636772 1.989882 80 V 0.646219 2.490632 81 V 0.677811 2.473492 82 V 0.688264 2.500657 83 V 0.708617 2.479212 84 V 0.722650 2.481090 85 V 0.745062 2.569259 86 V 0.771366 2.526659 87 V 0.778577 2.228568 88 V 0.801059 2.668582 89 V 0.807654 2.458748 90 V 0.816147 2.575337 91 V 0.834034 2.514490 92 V 0.850853 2.699373 93 V 0.851659 2.265333 94 V 0.856989 2.778578 95 V 0.881755 2.806426 96 V 0.882718 2.627007 97 V 0.888652 2.727300 98 V 0.893904 2.460835 99 V 0.896022 2.577747 100 V 0.914005 2.683344 101 V 0.924714 2.584077 102 V 0.941916 2.582423 103 V 0.952604 2.695526 104 V 1.007907 2.239705 105 V 1.014801 2.431900 106 V 1.026740 2.835741 107 V 1.038003 2.336834 108 V 1.097692 3.174631 109 V 1.098684 2.943156 110 V 1.129617 2.461229 111 V 1.187355 2.709950 112 V 1.188702 3.028397 113 V 1.223311 2.411724 114 V 1.236761 2.496530 115 V 1.281796 2.619800 116 V 1.292371 2.575892 117 V 1.378411 2.658476 118 V 1.379663 2.833276 119 V 1.428241 2.612353 120 V 1.444524 2.590213 121 V 1.451027 2.633015 122 V 1.482550 2.611918 123 V 1.502796 2.854360 124 V 1.518760 2.814994 125 V 1.531062 2.760416 126 V 1.622105 2.793413 127 V 1.647183 2.765110 128 V 1.665525 2.877755 129 V 1.713892 2.911218 130 V 1.736661 2.905688 131 V 1.771972 2.929493 132 V 1.775590 3.074853 133 V 1.795624 3.099252 134 V 1.855920 3.224012 135 V 1.862735 3.107555 136 V 1.899401 3.317314 137 V 1.915624 3.229735 138 V 1.931441 3.860391 139 V 1.969224 3.391418 140 V 1.987829 3.402635 141 V 1.993961 3.617269 142 V 2.005375 3.415453 143 V 2.027551 3.666083 144 V 2.032408 3.533360 145 V 2.057458 3.452187 146 V 2.104164 3.470943 147 V 2.128647 3.540944 148 V 2.158779 3.709514 149 V 2.163810 3.695893 150 V 2.218054 3.479251 151 V 2.240113 3.497982 152 V 2.258257 3.596268 153 V 2.270207 3.523100 154 V 2.304350 3.965196 155 V 2.314276 3.629738 156 V 2.320770 3.612446 157 V 2.385400 3.744520 158 V 2.409789 3.825844 159 V 2.411503 3.714520 160 V 2.445105 3.898435 161 V 2.457702 3.856473 162 V 2.484113 3.900963 163 V 2.525445 3.951438 164 V 2.547663 4.030166 165 V 2.595618 4.300118 166 V 2.629190 4.422919 167 V 2.673287 4.227650 168 V 2.691291 4.250865 169 V 2.698576 4.367777 170 V 2.704159 4.335478 171 V 2.737016 4.261358 172 V 2.756536 4.301643 173 V 2.834008 4.415760 174 V 2.849207 4.641429 175 V 2.859953 4.635442 176 V 2.945374 4.770566 177 V 3.118524 4.888150 178 V 3.142331 4.867292 179 V 4.014553 10.856281 180 V 4.145342 10.684140 181 V 4.149615 10.153941 182 V 4.251727 10.325577 183 V 4.276328 10.302840 184 V 4.373842 10.564936 185 V 4.412380 10.414688 186 V 4.468008 10.422304 187 V 4.512085 10.458724 188 V 4.677894 10.784173 189 V 4.941034 11.865231 Total kinetic energy from orbitals= 4.958095019440D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.529 -0.052 175.140 1.188 0.007 128.424 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 -0.018719463 0.018754488 0.000403503 2 6 0.019842555 0.001086309 -0.007005556 3 6 0.019793487 -0.001086685 -0.007048595 4 6 -0.018802340 -0.018655774 0.000425825 5 1 0.000354806 -0.000819284 -0.002232334 6 1 0.000346206 0.000825870 -0.002251790 7 6 0.001343786 -0.021275815 0.022371979 8 1 0.003589409 0.005360515 -0.009589313 9 6 0.001333909 0.021221541 0.022381300 10 1 0.003587511 -0.005367461 -0.009543864 11 1 -0.004478711 0.000240428 0.000213375 12 1 -0.004474425 -0.000282958 0.000205546 13 6 0.000876300 0.008967120 0.012553650 14 1 -0.008474190 -0.000234227 -0.003094070 15 1 0.004653501 -0.001705999 -0.004557066 16 6 0.000894442 -0.008997660 0.012525352 17 1 -0.008481683 0.000250399 -0.003084568 18 1 0.004653414 0.001711378 -0.004536158 19 8 0.007521784 -0.017459449 -0.001564359 20 8 0.007563161 0.017439222 -0.001491117 21 6 -0.021050792 0.000050760 -0.021550520 22 1 0.007453665 -0.000003161 -0.001846119 23 1 0.000673667 -0.000019560 0.008314899 ------------------------------------------------------------------- Cartesian Forces: Max 0.022381300 RMS 0.010080405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015350521 RMS 0.003645694 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03109 0.03316 0.03321 0.03727 Eigenvalues --- 0.04194 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11794 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33256 0.33973 0.35160 Eigenvalues --- 0.35187 0.36042 0.36146 0.38799 0.38930 Eigenvalues --- 0.40717 0.40996 0.43347 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55273 -0.55141 -0.18647 0.18638 0.13898 D63 R13 D54 D56 D34 1 -0.13863 0.13838 -0.11773 0.11759 -0.11483 RFO step: Lambda0=4.439102619D-03 Lambda=-1.42245082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190753 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052632 RMS(Int)= 0.00021444 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62774 0.01535 0.00000 -0.00349 -0.00374 2.62401 R2 2.65763 -0.01367 0.00000 -0.00170 -0.00222 2.65541 R3 2.05105 0.00171 0.00000 0.00357 0.00357 2.05462 R4 4.05624 0.00077 0.00000 0.17458 0.17475 4.23099 R5 2.05892 -0.00039 0.00000 -0.00080 -0.00080 2.05812 R6 2.84849 0.00304 0.00000 0.00838 0.00850 2.85699 R7 2.62818 0.01532 0.00000 -0.00365 -0.00390 2.62428 R8 4.04856 0.00079 0.00000 0.17566 0.17583 4.22439 R9 2.05908 -0.00044 0.00000 -0.00090 -0.00090 2.05818 R10 2.84878 0.00305 0.00000 0.00830 0.00842 2.85720 R11 2.05096 0.00173 0.00000 0.00362 0.00362 2.05458 R12 2.02833 0.00231 0.00000 0.00385 0.00385 2.03218 R13 2.64721 0.00407 0.00000 -0.01754 -0.01699 2.63022 R14 2.66869 -0.00856 0.00000 -0.02601 -0.02621 2.64248 R15 2.02862 0.00227 0.00000 0.00372 0.00372 2.03234 R16 2.66935 -0.00857 0.00000 -0.02620 -0.02640 2.64295 R17 2.09490 -0.00748 0.00000 -0.01616 -0.01601 2.07889 R18 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R19 2.91201 0.00339 0.00000 0.02076 0.02069 2.93271 R20 4.29177 0.00203 0.00000 0.05767 0.05773 4.34950 R21 2.09495 -0.00749 0.00000 -0.01617 -0.01602 2.07893 R22 2.09785 -0.00669 0.00000 -0.01456 -0.01456 2.08329 R23 4.29238 0.00202 0.00000 0.05752 0.05758 4.34997 R24 2.74446 -0.01321 0.00000 -0.03744 -0.03749 2.70697 R25 2.74470 -0.01321 0.00000 -0.03749 -0.03754 2.70716 R26 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 2.05859 -0.00020 0.00000 0.00590 0.00567 2.06427 A2 2.11454 -0.00010 0.00000 -0.00852 -0.00861 2.10593 A3 2.09689 -0.00005 0.00000 -0.00217 -0.00233 2.09456 A4 1.66839 0.00668 0.00000 0.03132 0.03110 1.69949 A5 2.10652 -0.00133 0.00000 -0.01240 -0.01283 2.09370 A6 2.09792 -0.00052 0.00000 0.00060 0.00110 2.09902 A7 1.71086 0.00004 0.00000 0.00513 0.00563 1.71649 A8 1.69634 -0.00308 0.00000 -0.03387 -0.03394 1.66240 A9 2.00384 0.00024 0.00000 0.01003 0.00998 2.01382 A10 1.66984 0.00668 0.00000 0.03117 0.03094 1.70078 A11 2.10625 -0.00135 0.00000 -0.01234 -0.01276 2.09349 A12 2.09726 -0.00051 0.00000 0.00071 0.00121 2.09847 A13 1.71059 0.00005 0.00000 0.00500 0.00550 1.71610 A14 1.69805 -0.00310 0.00000 -0.03412 -0.03418 1.66386 A15 2.00358 0.00024 0.00000 0.01007 0.01001 2.01359 A16 2.05833 -0.00023 0.00000 0.00589 0.00565 2.06398 A17 2.09706 -0.00005 0.00000 -0.00225 -0.00240 2.09466 A18 2.11459 -0.00008 0.00000 -0.00846 -0.00855 2.10604 A19 1.53176 0.00304 0.00000 0.00516 0.00450 1.53626 A20 1.88034 -0.00064 0.00000 -0.00866 -0.00860 1.87174 A21 1.79106 0.00538 0.00000 0.01998 0.01983 1.81090 A22 2.30180 -0.00511 0.00000 -0.03775 -0.03753 2.26427 A23 1.94120 0.00392 0.00000 0.03390 0.03380 1.97500 A24 1.90620 -0.00241 0.00000 -0.00156 -0.00172 1.90449 A25 1.88143 -0.00062 0.00000 -0.00871 -0.00865 1.87278 A26 1.53418 0.00302 0.00000 0.00473 0.00406 1.53824 A27 1.79135 0.00539 0.00000 0.01990 0.01975 1.81109 A28 2.30059 -0.00510 0.00000 -0.03747 -0.03726 2.26333 A29 1.90577 -0.00244 0.00000 -0.00153 -0.00168 1.90408 A30 1.94062 0.00390 0.00000 0.03391 0.03381 1.97444 A31 1.91827 -0.00015 0.00000 0.00341 0.00380 1.92207 A32 1.88367 0.00037 0.00000 -0.00513 -0.00517 1.87850 A33 1.96882 -0.00114 0.00000 -0.00090 -0.00127 1.96755 A34 1.84598 -0.00035 0.00000 -0.00169 -0.00181 1.84417 A35 1.93021 0.00092 0.00000 0.00718 0.00700 1.93721 A36 1.91224 0.00040 0.00000 -0.00329 -0.00300 1.90924 A37 2.14637 -0.00066 0.00000 0.00477 0.00490 2.15127 A38 1.96886 -0.00117 0.00000 -0.00096 -0.00132 1.96754 A39 1.91819 -0.00015 0.00000 0.00336 0.00375 1.92194 A40 1.88378 0.00039 0.00000 -0.00504 -0.00508 1.87870 A41 1.93019 0.00094 0.00000 0.00727 0.00708 1.93727 A42 1.91223 0.00039 0.00000 -0.00331 -0.00303 1.90920 A43 1.84594 -0.00036 0.00000 -0.00173 -0.00186 1.84408 A44 2.14658 -0.00067 0.00000 0.00473 0.00487 2.15145 A45 1.87454 0.00013 0.00000 -0.00450 -0.00450 1.87004 A46 1.87451 0.00010 0.00000 -0.00455 -0.00454 1.86996 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.89794 -0.00031 0.00000 0.00780 0.00756 1.90551 A49 1.88860 0.00115 0.00000 0.01768 0.01732 1.90591 A50 1.89779 -0.00030 0.00000 0.00784 0.00760 1.90540 A51 1.88851 0.00114 0.00000 0.01767 0.01731 1.90582 A52 2.02283 -0.00537 0.00000 -0.05674 -0.05654 1.96629 A53 1.07247 -0.00008 0.00000 -0.00572 -0.00591 1.06656 A54 1.81226 -0.00011 0.00000 -0.00100 -0.00102 1.81125 A55 1.81212 -0.00011 0.00000 -0.00106 -0.00108 1.81104 D1 -1.15934 0.00332 0.00000 0.01103 0.01133 -1.14801 D2 -2.95323 -0.00062 0.00000 -0.01191 -0.01161 -2.96484 D3 0.61543 0.00368 0.00000 -0.00948 -0.00930 0.60613 D4 1.80881 0.00097 0.00000 -0.02041 -0.02027 1.78854 D5 0.01492 -0.00297 0.00000 -0.04334 -0.04321 -0.02829 D6 -2.69961 0.00134 0.00000 -0.04092 -0.04090 -2.74051 D7 0.00061 0.00001 0.00000 -0.00005 -0.00005 0.00056 D8 2.97031 -0.00233 0.00000 -0.03197 -0.03223 2.93807 D9 -2.96936 0.00233 0.00000 0.03172 0.03200 -2.93737 D10 0.00034 -0.00001 0.00000 -0.00019 -0.00019 0.00015 D11 -1.31404 0.00195 0.00000 0.02336 0.02343 -1.29061 D12 1.01683 -0.00250 0.00000 -0.01745 -0.01720 0.99963 D13 3.02741 -0.00299 0.00000 -0.01348 -0.01354 3.01388 D14 0.81746 0.00211 0.00000 0.01877 0.01890 0.83636 D15 -3.13485 -0.00234 0.00000 -0.02205 -0.02173 3.12660 D16 -1.12428 -0.00284 0.00000 -0.01807 -0.01807 -1.14234 D17 2.84936 0.00168 0.00000 0.02274 0.02295 2.87231 D18 -1.10295 -0.00277 0.00000 -0.01808 -0.01768 -1.12063 D19 0.90763 -0.00326 0.00000 -0.01410 -0.01401 0.89362 D20 -0.58576 -0.00321 0.00000 0.01122 0.01103 -0.57473 D21 -2.74857 -0.00349 0.00000 -0.00007 -0.00009 -2.74866 D22 1.52940 -0.00319 0.00000 0.00298 0.00295 1.53235 D23 1.17324 0.00265 0.00000 0.02749 0.02706 1.20031 D24 -0.98957 0.00238 0.00000 0.01620 0.01594 -0.97363 D25 -2.99478 0.00267 0.00000 0.01926 0.01898 -2.97580 D26 2.95906 0.00121 0.00000 0.01861 0.01846 2.97752 D27 0.79625 0.00094 0.00000 0.00732 0.00734 0.80359 D28 -1.20896 0.00123 0.00000 0.01038 0.01038 -1.19858 D29 1.16052 -0.00335 0.00000 -0.01129 -0.01160 1.14893 D30 -1.80737 -0.00099 0.00000 0.02030 0.02016 -1.78721 D31 2.95494 0.00061 0.00000 0.01139 0.01109 2.96604 D32 -0.01295 0.00297 0.00000 0.04298 0.04285 0.02990 D33 -0.61700 -0.00369 0.00000 0.00959 0.00941 -0.60760 D34 2.69829 -0.00133 0.00000 0.04118 0.04116 2.73946 D35 -1.01692 0.00248 0.00000 0.01737 0.01712 -0.99980 D36 1.31391 -0.00196 0.00000 -0.02340 -0.02347 1.29044 D37 -3.02757 0.00298 0.00000 0.01340 0.01346 -3.01411 D38 3.13478 0.00233 0.00000 0.02194 0.02163 -3.12678 D39 -0.81758 -0.00211 0.00000 -0.01883 -0.01896 -0.83654 D40 1.12412 0.00284 0.00000 0.01798 0.01797 1.14209 D41 1.10282 0.00276 0.00000 0.01802 0.01763 1.12045 D42 -2.84954 -0.00168 0.00000 -0.02276 -0.02296 -2.87250 D43 -0.90783 0.00326 0.00000 0.01405 0.01396 -0.89387 D44 2.75115 0.00348 0.00000 -0.00012 -0.00011 2.75104 D45 -1.52679 0.00319 0.00000 -0.00316 -0.00312 -1.52991 D46 0.58828 0.00322 0.00000 -0.01138 -0.01120 0.57708 D47 0.98954 -0.00238 0.00000 -0.01608 -0.01583 0.97371 D48 2.99478 -0.00267 0.00000 -0.01912 -0.01884 2.97595 D49 -1.17333 -0.00264 0.00000 -0.02734 -0.02691 -1.20024 D50 -0.79677 -0.00094 0.00000 -0.00696 -0.00698 -0.80375 D51 1.20847 -0.00123 0.00000 -0.00999 -0.00999 1.19848 D52 -2.95964 -0.00120 0.00000 -0.01821 -0.01807 -2.97771 D53 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 D54 -1.80862 -0.00098 0.00000 0.02233 0.02202 -1.78660 D55 1.93376 0.00478 0.00000 0.01806 0.01781 1.95157 D56 1.80470 0.00098 0.00000 -0.02164 -0.02133 1.78337 D57 -0.00393 0.00001 0.00000 0.00070 0.00069 -0.00324 D58 -2.54474 0.00577 0.00000 -0.00357 -0.00351 -2.54825 D59 -1.93307 -0.00478 0.00000 -0.01818 -0.01793 -1.95100 D60 2.54148 -0.00576 0.00000 0.00416 0.00409 2.54558 D61 0.00067 0.00001 0.00000 -0.00011 -0.00011 0.00056 D62 -1.95614 -0.00008 0.00000 0.01352 0.01349 -1.94265 D63 2.71219 -0.00651 0.00000 -0.00830 -0.00856 2.70363 D64 0.03562 0.00082 0.00000 0.01273 0.01264 0.04826 D65 1.95627 0.00009 0.00000 -0.01343 -0.01340 1.94287 D66 -0.03669 -0.00083 0.00000 -0.01255 -0.01246 -0.04915 D67 -2.70943 0.00651 0.00000 0.00793 0.00817 -2.70126 D68 -1.72041 0.00040 0.00000 -0.02551 -0.02553 -1.74594 D69 2.53369 0.00023 0.00000 -0.02026 -0.02036 2.51333 D70 0.46477 -0.00052 0.00000 -0.01915 -0.01940 0.44537 D71 -0.00145 0.00000 0.00000 0.00012 0.00012 -0.00133 D72 2.15474 -0.00034 0.00000 0.00929 0.00944 2.16418 D73 -2.10036 0.00001 0.00000 0.00944 0.00949 -2.09087 D74 -2.15772 0.00034 0.00000 -0.00909 -0.00924 -2.16696 D75 -0.00153 0.00000 0.00000 0.00008 0.00008 -0.00146 D76 2.02655 0.00034 0.00000 0.00023 0.00013 2.02668 D77 2.09731 -0.00001 0.00000 -0.00926 -0.00931 2.08800 D78 -2.02969 -0.00035 0.00000 -0.00009 0.00001 -2.02968 D79 -0.00161 0.00000 0.00000 0.00006 0.00006 -0.00154 D80 -0.50904 0.00079 0.00000 0.02374 0.02388 -0.48516 D81 1.20849 0.00070 0.00000 0.02207 0.02217 1.23066 D82 1.72291 -0.00042 0.00000 0.02531 0.02533 1.74824 D83 -0.46225 0.00052 0.00000 0.01899 0.01925 -0.44300 D84 -2.53112 -0.00023 0.00000 0.02012 0.02021 -2.51091 D85 0.50794 -0.00079 0.00000 -0.02370 -0.02384 0.48410 D86 -1.20982 -0.00071 0.00000 -0.02214 -0.02224 -1.23206 D87 0.05739 0.00153 0.00000 0.02042 0.02046 0.07785 D88 -1.98657 -0.00038 0.00000 0.00151 0.00160 -1.98497 D89 2.08581 0.00575 0.00000 0.05527 0.05558 2.14140 D90 -0.05699 -0.00152 0.00000 -0.02048 -0.02052 -0.07751 D91 1.98707 0.00038 0.00000 -0.00160 -0.00169 1.98538 D92 -2.08547 -0.00575 0.00000 -0.05533 -0.05565 -2.14112 D93 0.45632 0.00257 0.00000 0.01371 0.01386 0.47018 D94 1.56447 0.00245 0.00000 0.00744 0.00739 1.57186 D95 -1.56453 -0.00246 0.00000 -0.00748 -0.00743 -1.57197 D96 -0.45638 -0.00258 0.00000 -0.01375 -0.01390 -0.47028 D97 2.58760 0.00006 0.00000 0.00310 0.00320 2.59080 D98 -2.58743 -0.00006 0.00000 -0.00317 -0.00327 -2.59071 Item Value Threshold Converged? Maximum Force 0.015351 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121926 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.917237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073297 -0.700342 -0.678782 2 6 0 -1.136981 -1.360123 0.106147 3 6 0 -1.133267 1.360263 0.109265 4 6 0 -2.071730 0.704837 -0.677007 5 1 0 -2.658062 -1.242543 -1.417837 6 1 0 -2.655344 1.250288 -1.414543 7 6 0 0.689432 -0.694501 -1.004717 8 1 0 0.417939 -1.380377 -1.787222 9 6 0 0.689570 0.697346 -1.002058 10 1 0 0.420515 1.385544 -1.783483 11 1 0 -0.996334 2.436128 0.009307 12 1 0 -1.001684 -2.435834 0.002721 13 6 0 -0.709451 0.773848 1.436871 14 1 0 0.276274 1.166863 1.726895 15 1 0 -1.412774 1.139320 2.203088 16 6 0 -0.710582 -0.778070 1.434720 17 1 0 0.274981 -1.173393 1.722215 18 1 0 -1.413272 -1.144609 2.201028 19 8 0 1.747269 1.153276 -0.208680 20 8 0 1.746260 -1.154120 -0.212745 21 6 0 2.384107 -0.001628 0.350421 22 1 0 2.236871 -0.003533 1.437308 23 1 0 3.445342 -0.001637 0.067143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388565 0.000000 3 C 2.398077 2.720391 0.000000 4 C 1.405181 2.398155 1.388712 0.000000 5 H 1.087260 2.156395 3.381071 2.164464 0.000000 6 H 2.164504 3.381149 2.156572 1.087235 2.492834 7 C 2.781895 2.238941 2.963991 3.112805 3.417124 8 H 2.810221 2.450109 3.676141 3.432076 3.101166 9 C 3.113114 2.966073 2.235449 2.780376 3.891361 10 H 3.433712 3.679019 2.448953 2.810504 4.064255 11 H 3.386851 3.800090 1.089140 2.150551 4.281437 12 H 2.150520 1.089109 3.799872 3.386864 2.487071 13 C 2.917071 2.550969 1.511965 2.515759 4.001534 14 H 3.846326 3.318098 2.154283 3.391951 4.930001 15 H 3.482215 3.274208 2.123920 2.986293 4.509447 16 C 2.515935 1.511856 2.551072 2.917384 3.485039 17 H 3.391604 2.154108 3.317256 3.845916 4.297378 18 H 2.987694 2.123984 3.275403 3.483835 3.828221 19 O 4.272427 3.838645 2.905412 3.873652 5.158387 20 O 3.874548 2.908129 3.836338 4.271804 4.567070 21 C 4.627733 3.781962 3.779526 4.627005 5.485442 22 H 4.851900 3.872364 3.870590 4.851408 5.800636 23 H 5.612484 4.779612 4.777050 5.611680 6.402856 6 7 8 9 10 6 H 0.000000 7 C 3.890718 0.000000 8 H 4.062555 1.075383 0.000000 9 C 3.415309 1.391850 2.237678 0.000000 10 H 3.100857 2.237271 2.765925 1.075468 0.000000 11 H 2.487142 3.697417 4.448977 2.624594 2.515012 12 H 4.281440 2.628126 2.516588 3.699560 4.451529 13 C 3.484832 3.174000 4.038127 2.812736 3.467228 14 H 4.297671 3.331228 4.342525 2.799722 3.520139 15 H 3.826689 4.251139 5.061912 3.858517 4.394806 16 C 4.001829 2.813872 3.466590 3.174141 4.039485 17 H 4.929532 2.799512 3.518441 3.330648 4.342725 18 H 4.511167 3.860151 4.394890 4.251412 5.063672 19 O 4.565799 2.273099 3.267769 1.398588 2.072253 20 O 5.157482 1.398340 2.072343 2.273222 3.267218 21 C 5.484383 2.277805 3.215009 2.277986 3.214574 22 H 5.799904 2.972455 3.949912 2.972521 3.949960 23 H 6.401647 3.037102 3.808512 3.037441 3.807712 11 12 13 14 15 11 H 0.000000 12 H 4.871970 0.000000 13 C 2.209845 3.527641 0.000000 14 H 2.486097 4.193493 1.100103 0.000000 15 H 2.582211 4.218096 1.102417 1.755107 0.000000 16 C 3.527681 2.209874 1.551921 2.200458 2.181708 17 H 4.192725 2.486019 2.200518 2.340261 2.903170 18 H 4.218905 2.582483 2.181692 2.902115 2.283930 19 O 3.036542 4.525832 2.981153 2.431144 3.975260 20 O 4.523386 3.039805 3.531121 3.363039 4.590819 21 C 4.181674 4.184476 3.369248 2.775430 4.376122 22 H 4.294736 4.296786 3.047152 2.301658 3.900313 23 H 5.067005 5.070061 4.442954 3.763398 5.428199 16 17 18 19 20 16 C 0.000000 17 H 1.100121 0.000000 18 H 1.102430 1.755075 0.000000 19 O 3.531557 3.362942 4.590860 0.000000 20 O 2.981884 2.430866 3.976058 2.307401 0.000000 21 C 3.369817 2.775476 4.376213 1.432466 1.432565 22 H 3.047522 2.301903 3.899855 2.070554 2.070562 23 H 4.443514 3.763439 5.428258 2.072041 2.072061 21 22 23 21 C 0.000000 22 H 1.096816 0.000000 23 H 1.098393 1.826953 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068699 -0.700724 -0.709041 2 6 0 -1.143687 -1.360247 0.089392 3 6 0 -1.140372 1.360140 0.092094 4 6 0 -2.067340 0.704456 -0.707486 5 1 0 -2.642700 -1.243129 -1.456339 6 1 0 -2.640353 1.249703 -1.453436 7 6 0 0.698433 -0.694573 -0.995194 8 1 0 0.438316 -1.380618 -1.781406 9 6 0 0.698352 0.697275 -0.992773 10 1 0 0.440478 1.385303 -1.778107 11 1 0 -1.002155 2.436006 -0.006069 12 1 0 -1.006776 -2.435958 -0.011891 13 6 0 -0.735624 0.774008 1.425761 14 1 0 0.245774 1.167202 1.729870 15 1 0 -1.449947 1.139517 2.181717 16 6 0 -0.736522 -0.777912 1.423862 17 1 0 0.244853 -1.173055 1.725576 18 1 0 -1.450118 -1.144413 2.180044 19 8 0 1.744468 1.153481 -0.184338 20 8 0 1.743817 -1.153917 -0.188020 21 6 0 2.373345 -0.001244 0.384066 22 1 0 2.210487 -0.002983 1.468723 23 1 0 3.438547 -0.001160 0.116086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063330 1.0592280 0.9899801 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3016983847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000089 0.006231 -0.000061 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486812784 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.008243153 0.006075394 0.001185095 2 6 0.008673476 0.000590629 -0.003672364 3 6 0.008634569 -0.000575583 -0.003670922 4 6 -0.008274944 -0.006043914 0.001192683 5 1 0.000581126 -0.000239811 -0.001141283 6 1 0.000579980 0.000241573 -0.001149853 7 6 -0.000838978 -0.009583175 0.009134114 8 1 0.001645264 0.002792900 -0.004266319 9 6 -0.000800566 0.009547940 0.009119864 10 1 0.001621314 -0.002791022 -0.004246789 11 1 -0.002391993 0.000221250 0.000487056 12 1 -0.002398143 -0.000235487 0.000486060 13 6 -0.000211493 0.002869023 0.004863990 14 1 -0.003322228 0.000544955 -0.001803220 15 1 0.001510159 -0.000580756 -0.001411652 16 6 -0.000208340 -0.002884743 0.004853562 17 1 -0.003324236 -0.000531770 -0.001798664 18 1 0.001510253 0.000580378 -0.001405464 19 8 0.004060764 -0.005750400 -0.001410097 20 8 0.004070233 0.005748002 -0.001388765 21 6 -0.007255452 0.000018119 -0.007837182 22 1 0.003957829 -0.000005451 0.000138404 23 1 0.000424560 -0.000008049 0.003741747 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583175 RMS 0.004105347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764590 RMS 0.001409690 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15492 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35160 Eigenvalues --- 0.35188 0.36042 0.36147 0.38799 0.38929 Eigenvalues --- 0.40713 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55641 -0.55518 -0.18267 0.18262 0.14323 D63 R13 D54 D56 D34 1 -0.14297 0.13454 -0.11443 0.11434 -0.11019 RFO step: Lambda0=7.686798578D-04 Lambda=-3.69220648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754077 RMS(Int)= 0.00035420 Iteration 2 RMS(Cart)= 0.00034799 RMS(Int)= 0.00016698 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62401 0.00576 0.00000 -0.00463 -0.00476 2.61925 R2 2.65541 -0.00455 0.00000 0.00381 0.00354 2.65895 R3 2.05462 0.00058 0.00000 0.00189 0.00189 2.05651 R4 4.23099 0.00082 0.00000 0.12666 0.12680 4.35778 R5 2.05812 -0.00011 0.00000 -0.00017 -0.00017 2.05794 R6 2.85699 0.00125 0.00000 0.00517 0.00521 2.86220 R7 2.62428 0.00576 0.00000 -0.00486 -0.00499 2.61929 R8 4.22439 0.00084 0.00000 0.13017 0.13031 4.35469 R9 2.05818 -0.00013 0.00000 -0.00023 -0.00023 2.05794 R10 2.85720 0.00125 0.00000 0.00501 0.00506 2.86226 R11 2.05458 0.00059 0.00000 0.00193 0.00193 2.05651 R12 2.03218 0.00091 0.00000 0.00298 0.00298 2.03516 R13 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R14 2.64248 -0.00220 0.00000 -0.01130 -0.01129 2.63119 R15 2.03234 0.00089 0.00000 0.00284 0.00284 2.03518 R16 2.64295 -0.00220 0.00000 -0.01163 -0.01163 2.63131 R17 2.07889 -0.00230 0.00000 -0.00844 -0.00844 2.07045 R18 2.08327 -0.00214 0.00000 -0.00674 -0.00674 2.07653 R19 2.93271 0.00133 0.00000 0.01205 0.01198 2.94468 R20 4.34950 0.00153 0.00000 0.07409 0.07409 4.42359 R21 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R22 2.08329 -0.00213 0.00000 -0.00676 -0.00676 2.07653 R23 4.34997 0.00153 0.00000 0.07353 0.07353 4.42349 R24 2.70697 -0.00402 0.00000 -0.01491 -0.01502 2.69195 R25 2.70716 -0.00402 0.00000 -0.01502 -0.01513 2.69203 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R27 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 A1 2.06427 -0.00014 0.00000 0.00339 0.00327 2.06754 A2 2.10593 -0.00009 0.00000 -0.00657 -0.00679 2.09914 A3 2.09456 0.00001 0.00000 -0.00348 -0.00376 2.09080 A4 1.69949 0.00292 0.00000 0.02292 0.02280 1.72229 A5 2.09370 -0.00069 0.00000 -0.01179 -0.01222 2.08147 A6 2.09902 -0.00030 0.00000 0.00083 0.00107 2.10009 A7 1.71649 0.00018 0.00000 0.01652 0.01674 1.73324 A8 1.66240 -0.00129 0.00000 -0.02506 -0.02503 1.63737 A9 2.01382 0.00020 0.00000 0.00474 0.00484 2.01865 A10 1.70078 0.00292 0.00000 0.02222 0.02209 1.72286 A11 2.09349 -0.00069 0.00000 -0.01161 -0.01203 2.08146 A12 2.09847 -0.00030 0.00000 0.00110 0.00134 2.09981 A13 1.71610 0.00019 0.00000 0.01635 0.01657 1.73266 A14 1.66386 -0.00130 0.00000 -0.02571 -0.02566 1.63820 A15 2.01359 0.00020 0.00000 0.00488 0.00499 2.01858 A16 2.06398 -0.00015 0.00000 0.00355 0.00343 2.06741 A17 2.09466 0.00001 0.00000 -0.00358 -0.00386 2.09080 A18 2.10604 -0.00008 0.00000 -0.00662 -0.00685 2.09919 A19 1.53626 0.00144 0.00000 0.00897 0.00849 1.54475 A20 1.87174 -0.00034 0.00000 -0.00623 -0.00620 1.86554 A21 1.81090 0.00234 0.00000 0.03153 0.03146 1.84235 A22 2.26427 -0.00236 0.00000 -0.03687 -0.03669 2.22758 A23 1.97500 0.00161 0.00000 0.02136 0.02084 1.99584 A24 1.90449 -0.00095 0.00000 -0.00077 -0.00102 1.90346 A25 1.87278 -0.00033 0.00000 -0.00683 -0.00682 1.86596 A26 1.53824 0.00143 0.00000 0.00764 0.00713 1.54537 A27 1.81109 0.00234 0.00000 0.03124 0.03116 1.84225 A28 2.26333 -0.00235 0.00000 -0.03622 -0.03604 2.22729 A29 1.90408 -0.00096 0.00000 -0.00049 -0.00072 1.90337 A30 1.97444 0.00161 0.00000 0.02165 0.02119 1.99563 A31 1.92207 -0.00001 0.00000 -0.00741 -0.00716 1.91491 A32 1.87850 0.00009 0.00000 -0.00031 -0.00035 1.87815 A33 1.96755 -0.00039 0.00000 -0.00010 -0.00029 1.96727 A34 1.84417 -0.00013 0.00000 -0.00042 -0.00048 1.84369 A35 1.93721 0.00030 0.00000 0.01023 0.01009 1.94730 A36 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A37 2.15127 0.00000 0.00000 0.00515 0.00497 2.15624 A38 1.96754 -0.00039 0.00000 -0.00013 -0.00031 1.96722 A39 1.92194 -0.00001 0.00000 -0.00744 -0.00719 1.91475 A40 1.87870 0.00009 0.00000 -0.00032 -0.00035 1.87835 A41 1.93727 0.00030 0.00000 0.01023 0.01009 1.94737 A42 1.90920 0.00015 0.00000 -0.00229 -0.00212 1.90708 A43 1.84408 -0.00013 0.00000 -0.00038 -0.00044 1.84364 A44 2.15145 0.00000 0.00000 0.00521 0.00504 2.15649 A45 1.87004 0.00009 0.00000 -0.00303 -0.00319 1.86685 A46 1.86996 0.00008 0.00000 -0.00299 -0.00314 1.86683 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90551 -0.00011 0.00000 0.01086 0.01091 1.91641 A49 1.90591 0.00048 0.00000 0.01016 0.01008 1.91599 A50 1.90540 -0.00010 0.00000 0.01094 0.01099 1.91638 A51 1.90582 0.00047 0.00000 0.01021 0.01014 1.91596 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92299 A53 1.06656 -0.00019 0.00000 -0.00783 -0.00792 1.05864 A54 1.81125 -0.00015 0.00000 -0.00277 -0.00276 1.80849 A55 1.81104 -0.00015 0.00000 -0.00286 -0.00285 1.80819 D1 -1.14801 0.00143 0.00000 0.00797 0.00809 -1.13992 D2 -2.96484 -0.00042 0.00000 -0.02273 -0.02244 -2.98728 D3 0.60613 0.00163 0.00000 -0.00731 -0.00719 0.59893 D4 1.78854 0.00025 0.00000 -0.02902 -0.02901 1.75953 D5 -0.02829 -0.00160 0.00000 -0.05972 -0.05954 -0.08783 D6 -2.74051 0.00045 0.00000 -0.04431 -0.04429 -2.78480 D7 0.00056 0.00000 0.00000 -0.00040 -0.00039 0.00016 D8 2.93807 -0.00118 0.00000 -0.03739 -0.03755 2.90052 D9 -2.93737 0.00118 0.00000 0.03673 0.03689 -2.90048 D10 0.00015 0.00000 0.00000 -0.00026 -0.00026 -0.00011 D11 -1.29061 0.00100 0.00000 0.02568 0.02573 -1.26488 D12 0.99963 -0.00105 0.00000 -0.01179 -0.01165 0.98798 D13 3.01388 -0.00119 0.00000 -0.00077 -0.00085 3.01303 D14 0.83636 0.00107 0.00000 0.02325 0.02350 0.85985 D15 3.12660 -0.00098 0.00000 -0.01422 -0.01389 3.11271 D16 -1.14234 -0.00112 0.00000 -0.00319 -0.00308 -1.14542 D17 2.87231 0.00103 0.00000 0.02576 0.02590 2.89821 D18 -1.12063 -0.00101 0.00000 -0.01172 -0.01148 -1.13211 D19 0.89362 -0.00115 0.00000 -0.00069 -0.00068 0.89294 D20 -0.57473 -0.00147 0.00000 0.00801 0.00788 -0.56685 D21 -2.74866 -0.00157 0.00000 0.00037 0.00038 -2.74828 D22 1.53235 -0.00146 0.00000 0.00486 0.00481 1.53716 D23 1.20031 0.00110 0.00000 0.01976 0.01954 1.21985 D24 -0.97363 0.00100 0.00000 0.01213 0.01205 -0.96158 D25 -2.97580 0.00111 0.00000 0.01661 0.01647 -2.95933 D26 2.97752 0.00070 0.00000 0.02660 0.02659 3.00412 D27 0.80359 0.00059 0.00000 0.01897 0.01909 0.82268 D28 -1.19858 0.00070 0.00000 0.02345 0.02352 -1.17507 D29 1.14893 -0.00144 0.00000 -0.00829 -0.00841 1.14052 D30 -1.78721 -0.00026 0.00000 0.02857 0.02856 -1.75865 D31 2.96604 0.00042 0.00000 0.02180 0.02152 2.98756 D32 0.02990 0.00160 0.00000 0.05866 0.05849 0.08839 D33 -0.60760 -0.00163 0.00000 0.00812 0.00799 -0.59960 D34 2.73946 -0.00045 0.00000 0.04498 0.04496 2.78442 D35 -0.99980 0.00104 0.00000 0.01171 0.01157 -0.98823 D36 1.29044 -0.00100 0.00000 -0.02575 -0.02579 1.26465 D37 -3.01411 0.00118 0.00000 0.00072 0.00080 -3.01331 D38 -3.12678 0.00097 0.00000 0.01415 0.01382 -3.11295 D39 -0.83654 -0.00107 0.00000 -0.02331 -0.02354 -0.86008 D40 1.14209 0.00111 0.00000 0.00316 0.00306 1.14515 D41 1.12045 0.00101 0.00000 0.01165 0.01141 1.13186 D42 -2.87250 -0.00103 0.00000 -0.02581 -0.02595 -2.89845 D43 -0.89387 0.00115 0.00000 0.00066 0.00064 -0.89323 D44 2.75104 0.00157 0.00000 -0.00124 -0.00126 2.74978 D45 -1.52991 0.00146 0.00000 -0.00575 -0.00570 -1.53561 D46 0.57708 0.00147 0.00000 -0.00891 -0.00880 0.56829 D47 0.97371 -0.00100 0.00000 -0.01184 -0.01176 0.96196 D48 2.97595 -0.00110 0.00000 -0.01634 -0.01620 2.95975 D49 -1.20024 -0.00110 0.00000 -0.01951 -0.01929 -1.21954 D50 -0.80375 -0.00059 0.00000 -0.01820 -0.01832 -0.82207 D51 1.19848 -0.00070 0.00000 -0.02270 -0.02276 1.17572 D52 -2.97771 -0.00069 0.00000 -0.02587 -0.02586 -3.00357 D53 0.00001 0.00000 0.00000 0.00005 0.00006 0.00006 D54 -1.78660 -0.00052 0.00000 0.01381 0.01377 -1.77283 D55 1.95157 0.00209 0.00000 0.03263 0.03246 1.98403 D56 1.78337 0.00053 0.00000 -0.01151 -0.01148 1.77189 D57 -0.00324 0.00001 0.00000 0.00226 0.00224 -0.00100 D58 -2.54825 0.00263 0.00000 0.02108 0.02093 -2.52733 D59 -1.95100 -0.00209 0.00000 -0.03304 -0.03285 -1.98386 D60 2.54558 -0.00261 0.00000 -0.01927 -0.01914 2.52644 D61 0.00056 0.00000 0.00000 -0.00045 -0.00045 0.00011 D62 -1.94265 0.00021 0.00000 0.01920 0.01912 -1.92353 D63 2.70363 -0.00289 0.00000 -0.01073 -0.01127 2.69235 D64 0.04826 0.00057 0.00000 0.02719 0.02721 0.07547 D65 1.94287 -0.00021 0.00000 -0.01919 -0.01912 1.92375 D66 -0.04915 -0.00057 0.00000 -0.02648 -0.02650 -0.07565 D67 -2.70126 0.00289 0.00000 0.00922 0.00971 -2.69155 D68 -1.74594 -0.00017 0.00000 -0.02780 -0.02784 -1.77378 D69 2.51333 -0.00020 0.00000 -0.02358 -0.02369 2.48965 D70 0.44537 -0.00046 0.00000 -0.02596 -0.02618 0.41919 D71 -0.00133 0.00000 0.00000 0.00047 0.00047 -0.00085 D72 2.16418 -0.00007 0.00000 -0.00159 -0.00150 2.16268 D73 -2.09087 0.00004 0.00000 0.00252 0.00256 -2.08831 D74 -2.16696 0.00007 0.00000 0.00247 0.00239 -2.16458 D75 -0.00146 0.00000 0.00000 0.00041 0.00041 -0.00104 D76 2.02668 0.00011 0.00000 0.00452 0.00448 2.03115 D77 2.08800 -0.00003 0.00000 -0.00157 -0.00162 2.08638 D78 -2.02968 -0.00011 0.00000 -0.00364 -0.00359 -2.03327 D79 -0.00154 0.00000 0.00000 0.00047 0.00047 -0.00107 D80 -0.48516 0.00060 0.00000 0.03175 0.03174 -0.45342 D81 1.23066 0.00047 0.00000 0.02858 0.02858 1.25924 D82 1.74824 0.00016 0.00000 0.02697 0.02701 1.77525 D83 -0.44300 0.00046 0.00000 0.02519 0.02542 -0.41759 D84 -2.51091 0.00020 0.00000 0.02275 0.02286 -2.48805 D85 0.48410 -0.00060 0.00000 -0.03140 -0.03139 0.45271 D86 -1.23206 -0.00048 0.00000 -0.02839 -0.02839 -1.26045 D87 0.07785 0.00102 0.00000 0.04291 0.04308 0.12093 D88 -1.98497 0.00028 0.00000 0.02222 0.02224 -1.96274 D89 2.14140 0.00278 0.00000 0.06239 0.06245 2.20385 D90 -0.07751 -0.00102 0.00000 -0.04318 -0.04335 -0.12086 D91 1.98538 -0.00028 0.00000 -0.02254 -0.02256 1.96282 D92 -2.14112 -0.00278 0.00000 -0.06262 -0.06269 -2.20381 D93 0.47018 0.00106 0.00000 0.01267 0.01272 0.48290 D94 1.57186 0.00081 0.00000 0.00367 0.00365 1.57551 D95 -1.57197 -0.00082 0.00000 -0.00364 -0.00361 -1.57557 D96 -0.47028 -0.00106 0.00000 -0.01264 -0.01267 -0.48296 D97 2.59080 0.00012 0.00000 0.00445 0.00449 2.59529 D98 -2.59071 -0.00012 0.00000 -0.00455 -0.00458 -2.59528 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118612 0.001800 NO RMS Displacement 0.027499 0.001200 NO Predicted change in Energy=-1.624991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112231 -0.701199 -0.659535 2 6 0 -1.171390 -1.363690 0.113155 3 6 0 -1.168607 1.364296 0.116820 4 6 0 -2.110902 0.705854 -0.657600 5 1 0 -2.678262 -1.240358 -1.416652 6 1 0 -2.675821 1.248167 -1.413289 7 6 0 0.731178 -0.692743 -1.003931 8 1 0 0.454227 -1.348866 -1.811795 9 6 0 0.731747 0.695002 -1.001651 10 1 0 0.456080 1.353765 -1.807818 11 1 0 -1.059101 2.443349 0.018775 12 1 0 -1.063822 -2.442641 0.011896 13 6 0 -0.720767 0.777158 1.439261 14 1 0 0.262441 1.178995 1.708057 15 1 0 -1.410582 1.139034 2.214294 16 6 0 -0.721714 -0.781097 1.436949 17 1 0 0.261256 -1.184995 1.703516 18 1 0 -1.411142 -1.144432 2.211648 19 8 0 1.798382 1.147888 -0.229607 20 8 0 1.797267 -1.149143 -0.233324 21 6 0 2.415278 -0.001828 0.342092 22 1 0 2.263339 -0.003526 1.429304 23 1 0 3.488931 -0.001989 0.109493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386047 0.000000 3 C 2.399880 2.727990 0.000000 4 C 1.407055 2.399950 1.386071 0.000000 5 H 1.088260 2.150857 3.378583 2.164671 0.000000 6 H 2.164673 3.378631 2.150910 1.088257 2.488529 7 C 2.864202 2.306040 3.016069 3.186446 3.477715 8 H 2.886846 2.519580 3.703295 3.483378 3.159177 9 C 3.186634 3.017108 2.304404 2.863414 3.942843 10 H 3.483913 3.704506 2.518720 2.886553 4.087369 11 H 3.384873 3.809864 1.089018 2.140714 4.272216 12 H 2.140701 1.089017 3.809824 3.384910 2.468329 13 C 2.920045 2.558291 1.514642 2.516821 4.007294 14 H 3.844436 3.326384 2.148085 3.384221 4.925933 15 H 3.483915 3.276526 2.123367 2.987618 4.522421 16 C 2.516976 1.514613 2.558352 2.920274 3.490278 17 H 3.384008 2.147942 3.325808 3.844127 4.287107 18 H 2.988591 2.123494 3.277323 3.485083 3.844393 19 O 4.347051 3.904492 2.994973 3.957407 5.210867 20 O 3.958091 2.996499 3.903381 4.346815 4.630221 21 C 4.689426 3.843341 3.842040 4.688976 5.529131 22 H 4.898531 3.921691 3.920689 4.898200 5.835122 23 H 5.696781 4.855187 4.853808 5.696280 6.472786 6 7 8 9 10 6 H 0.000000 7 C 3.942379 0.000000 8 H 4.086635 1.076960 0.000000 9 C 3.476631 1.387747 2.216021 0.000000 10 H 3.158419 2.215876 2.702634 1.076970 0.000000 11 H 2.468410 3.753145 4.474599 2.702799 2.611399 12 H 4.272207 2.704824 2.612788 3.754484 4.475953 13 C 3.490148 3.199679 4.058319 2.841584 3.501567 14 H 4.287303 3.328363 4.337767 2.792314 3.525538 15 H 3.843448 4.277793 5.086899 3.889606 4.439360 16 C 4.007531 2.841936 3.501362 3.199717 4.058737 17 H 4.925564 2.791668 3.524415 3.327714 4.337364 18 H 4.523728 3.890181 4.439537 4.277942 5.087594 19 O 4.629217 2.264161 3.247129 1.392432 2.082044 20 O 5.210367 1.392365 2.082118 2.264184 3.246900 21 C 5.528394 2.263920 3.209277 2.263955 3.209081 22 H 5.834584 2.956885 3.948107 2.956900 3.948086 23 H 6.471934 3.053204 3.835995 3.053277 3.835666 11 12 13 14 15 11 H 0.000000 12 H 4.885997 0.000000 13 C 2.215500 3.538667 0.000000 14 H 2.489727 4.213334 1.095637 0.000000 15 H 2.577805 4.218909 1.098851 1.748392 0.000000 16 C 3.538658 2.215523 1.558258 2.209982 2.183050 17 H 4.212668 2.489796 2.210033 2.363995 2.908100 18 H 4.219573 2.577768 2.183050 2.907369 2.283468 19 O 3.147240 4.598090 3.044450 2.472777 4.033631 20 O 4.596562 3.149460 3.584504 3.397776 4.638629 21 C 4.260837 4.262714 3.412532 2.809789 4.409525 22 H 4.360664 4.362147 3.084551 2.340865 3.926747 23 H 5.164543 5.166611 4.482958 3.789508 5.453196 16 17 18 19 20 16 C 0.000000 17 H 1.095638 0.000000 18 H 1.098855 1.748359 0.000000 19 O 3.584589 3.397362 4.638480 0.000000 20 O 3.044755 2.472239 4.033831 2.297034 0.000000 21 C 3.412725 2.809478 4.409339 1.424517 1.424560 22 H 3.084675 2.340811 3.926262 2.072179 2.072196 23 H 4.483156 3.789235 5.452976 2.072478 2.072490 21 22 23 21 C 0.000000 22 H 1.097779 0.000000 23 H 1.098560 1.801106 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103972 -0.702521 -0.716869 2 6 0 -1.184369 -1.364026 0.081798 3 6 0 -1.182695 1.363963 0.083328 4 6 0 -2.103216 0.704533 -0.716037 5 1 0 -2.648887 -1.242507 -1.488745 6 1 0 -2.647459 1.246021 -1.487332 7 6 0 0.747789 -0.693226 -0.983385 8 1 0 0.493277 -1.350104 -1.797988 9 6 0 0.747782 0.694520 -0.982214 10 1 0 0.494021 1.352530 -1.796151 11 1 0 -1.070948 2.442980 -0.012560 12 1 0 -1.073672 -2.443015 -0.015608 13 6 0 -0.770970 0.778059 1.417997 14 1 0 0.204370 1.180496 1.713254 15 1 0 -1.481856 1.140284 2.173581 16 6 0 -0.771278 -0.780198 1.416922 17 1 0 0.204184 -1.183498 1.710597 18 1 0 -1.481499 -1.143184 2.172771 19 8 0 1.792737 1.148441 -0.181657 20 8 0 1.792574 -1.148592 -0.183542 21 6 0 2.394194 -0.000576 0.407630 22 1 0 2.212580 -0.001463 1.490281 23 1 0 3.473806 -0.000502 0.204478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097674 1.0247937 0.9593795 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1168638209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000328 0.005299 -0.000108 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546567 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308693 0.000249747 0.000006297 2 6 0.000987474 -0.000049589 -0.000518072 3 6 0.000996827 0.000070124 -0.000508006 4 6 -0.001330468 -0.000253681 -0.000012162 5 1 -0.000001221 0.000008873 -0.000053948 6 1 -0.000002727 -0.000008981 -0.000052601 7 6 -0.000532265 -0.001384672 0.001106112 8 1 0.000294049 0.000358341 -0.000549832 9 6 -0.000537584 0.001374261 0.001111042 10 1 0.000286126 -0.000356151 -0.000555967 11 1 -0.000301985 0.000082862 0.000332235 12 1 -0.000294484 -0.000081479 0.000328022 13 6 -0.000470977 -0.000040075 0.000454303 14 1 -0.000234394 0.000225629 -0.000415205 15 1 0.000007517 -0.000013273 0.000043254 16 6 -0.000471568 0.000033383 0.000442578 17 1 -0.000230389 -0.000220227 -0.000406835 18 1 0.000003000 0.000011329 0.000040725 19 8 0.001358225 -0.000041564 -0.000358817 20 8 0.001347082 0.000040656 -0.000354228 21 6 0.000131969 -0.000001376 -0.000640970 22 1 0.000254829 -0.000002487 0.000346355 23 1 0.000049660 -0.000001652 0.000215719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384672 RMS 0.000543423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021920 RMS 0.000248983 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05275 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15484 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29813 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33977 0.35160 Eigenvalues --- 0.35188 0.36041 0.36145 0.38799 0.38928 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.55844 0.55775 -0.18006 0.17987 0.14545 D67 R13 D56 D54 D3 1 -0.14540 -0.13254 -0.11212 0.11187 -0.10535 RFO step: Lambda0=3.131553361D-06 Lambda=-2.24171779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858460 RMS(Int)= 0.00007682 Iteration 2 RMS(Cart)= 0.00006878 RMS(Int)= 0.00004362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61925 0.00100 0.00000 0.00054 0.00054 2.61979 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00009 0.00009 2.05661 R4 4.35778 0.00064 0.00000 0.02135 0.02138 4.37916 R5 2.05794 0.00002 0.00000 0.00011 0.00011 2.05805 R6 2.86220 0.00009 0.00000 0.00081 0.00078 2.86298 R7 2.61929 0.00102 0.00000 0.00039 0.00038 2.61968 R8 4.35469 0.00065 0.00000 0.02552 0.02555 4.38024 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R10 2.86226 0.00009 0.00000 0.00067 0.00064 2.86290 R11 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R12 2.03516 0.00012 0.00000 0.00061 0.00061 2.03577 R13 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R14 2.63119 0.00053 0.00000 0.00120 0.00126 2.63245 R15 2.03518 0.00013 0.00000 0.00054 0.00054 2.03572 R16 2.63131 0.00053 0.00000 0.00087 0.00094 2.63225 R17 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07023 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42359 0.00052 0.00000 -0.00036 -0.00037 4.42322 R21 2.07046 0.00016 0.00000 -0.00021 -0.00026 2.07020 R22 2.07653 0.00002 0.00000 0.00011 0.00011 2.07665 R23 4.42349 0.00052 0.00000 -0.00003 -0.00004 4.42345 R24 2.69195 -0.00013 0.00000 0.00087 0.00083 2.69278 R25 2.69203 -0.00013 0.00000 0.00073 0.00069 2.69272 R26 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 2.06754 -0.00010 0.00000 0.00015 0.00014 2.06768 A2 2.09914 0.00007 0.00000 0.00015 0.00015 2.09928 A3 2.09080 0.00000 0.00000 -0.00063 -0.00063 2.09017 A4 1.72229 0.00058 0.00000 0.00480 0.00481 1.72710 A5 2.08147 -0.00005 0.00000 -0.00071 -0.00075 2.08073 A6 2.10009 -0.00011 0.00000 -0.00082 -0.00082 2.09926 A7 1.73324 0.00001 0.00000 0.00621 0.00620 1.73944 A8 1.63737 -0.00025 0.00000 -0.00312 -0.00314 1.63424 A9 2.01865 0.00000 0.00000 -0.00192 -0.00192 2.01674 A10 1.72286 0.00058 0.00000 0.00395 0.00397 1.72683 A11 2.08146 -0.00005 0.00000 -0.00063 -0.00066 2.08080 A12 2.09981 -0.00011 0.00000 -0.00039 -0.00039 2.09942 A13 1.73266 0.00002 0.00000 0.00647 0.00646 1.73912 A14 1.63820 -0.00025 0.00000 -0.00413 -0.00415 1.63406 A15 2.01858 0.00000 0.00000 -0.00174 -0.00173 2.01685 A16 2.06741 -0.00011 0.00000 0.00039 0.00039 2.06780 A17 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A18 2.09919 0.00008 0.00000 0.00004 0.00004 2.09923 A19 1.54475 0.00016 0.00000 0.00060 0.00057 1.54531 A20 1.86554 -0.00011 0.00000 -0.00107 -0.00107 1.86447 A21 1.84235 0.00054 0.00000 0.01954 0.01958 1.86193 A22 2.22758 -0.00024 0.00000 -0.00825 -0.00825 2.21933 A23 1.99584 0.00010 0.00000 -0.00098 -0.00106 1.99478 A24 1.90346 -0.00017 0.00000 -0.00095 -0.00107 1.90239 A25 1.86596 -0.00010 0.00000 -0.00182 -0.00182 1.86414 A26 1.54537 0.00016 0.00000 -0.00065 -0.00069 1.54468 A27 1.84225 0.00054 0.00000 0.01944 0.01948 1.86173 A28 2.22729 -0.00024 0.00000 -0.00765 -0.00765 2.21964 A29 1.90337 -0.00017 0.00000 -0.00066 -0.00076 1.90261 A30 1.99563 0.00010 0.00000 -0.00059 -0.00064 1.99498 A31 1.91491 0.00000 0.00000 -0.00501 -0.00503 1.90988 A32 1.87815 -0.00003 0.00000 0.00172 0.00173 1.87989 A33 1.96727 0.00007 0.00000 0.00047 0.00048 1.96774 A34 1.84369 0.00003 0.00000 0.00022 0.00023 1.84393 A35 1.94730 -0.00006 0.00000 0.00256 0.00256 1.94986 A36 1.90709 0.00000 0.00000 0.00004 0.00003 1.90711 A37 2.15624 0.00021 0.00000 -0.00138 -0.00141 2.15483 A38 1.96722 0.00007 0.00000 0.00053 0.00054 1.96776 A39 1.91475 0.00000 0.00000 -0.00487 -0.00489 1.90986 A40 1.87835 -0.00003 0.00000 0.00147 0.00148 1.87984 A41 1.94737 -0.00006 0.00000 0.00248 0.00249 1.94985 A42 1.90708 0.00000 0.00000 0.00006 0.00004 1.90713 A43 1.84364 0.00003 0.00000 0.00033 0.00034 1.84398 A44 2.15649 0.00021 0.00000 -0.00175 -0.00178 2.15472 A45 1.86685 -0.00004 0.00000 -0.00118 -0.00141 1.86544 A46 1.86683 -0.00004 0.00000 -0.00113 -0.00134 1.86548 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91641 -0.00023 0.00000 0.00255 0.00267 1.91908 A49 1.91599 -0.00005 0.00000 -0.00026 -0.00023 1.91576 A50 1.91638 -0.00023 0.00000 0.00264 0.00275 1.91913 A51 1.91596 -0.00005 0.00000 -0.00017 -0.00014 1.91582 A52 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A53 1.05864 -0.00018 0.00000 0.00265 0.00264 1.06128 A54 1.80849 0.00013 0.00000 0.01416 0.01412 1.82260 A55 1.80819 0.00013 0.00000 0.01446 0.01442 1.82262 D1 -1.13992 0.00021 0.00000 0.00107 0.00108 -1.13884 D2 -2.98728 -0.00015 0.00000 -0.00909 -0.00909 -2.99637 D3 0.59893 0.00025 0.00000 0.00013 0.00012 0.59906 D4 1.75953 0.00012 0.00000 -0.00057 -0.00057 1.75897 D5 -0.08783 -0.00025 0.00000 -0.01073 -0.01073 -0.09856 D6 -2.78480 0.00015 0.00000 -0.00151 -0.00152 -2.78632 D7 0.00016 0.00000 0.00000 -0.00045 -0.00045 -0.00029 D8 2.90052 -0.00009 0.00000 -0.00147 -0.00147 2.89906 D9 -2.90048 0.00009 0.00000 0.00107 0.00107 -2.89940 D10 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D11 -1.26488 0.00010 0.00000 0.00712 0.00712 -1.25776 D12 0.98798 -0.00011 0.00000 -0.00168 -0.00169 0.98629 D13 3.01303 -0.00010 0.00000 0.00600 0.00599 3.01901 D14 0.85985 0.00022 0.00000 0.00950 0.00952 0.86938 D15 3.11271 0.00001 0.00000 0.00069 0.00071 3.11342 D16 -1.14542 0.00002 0.00000 0.00838 0.00838 -1.13704 D17 2.89821 0.00017 0.00000 0.00782 0.00784 2.90605 D18 -1.13211 -0.00004 0.00000 -0.00098 -0.00097 -1.13308 D19 0.89294 -0.00003 0.00000 0.00671 0.00670 0.89964 D20 -0.56685 -0.00029 0.00000 -0.00057 -0.00056 -0.56741 D21 -2.74828 -0.00026 0.00000 -0.00049 -0.00048 -2.74876 D22 1.53716 -0.00027 0.00000 0.00082 0.00083 1.53798 D23 1.21985 0.00022 0.00000 0.00300 0.00301 1.22286 D24 -0.96158 0.00025 0.00000 0.00307 0.00309 -0.95849 D25 -2.95933 0.00023 0.00000 0.00439 0.00440 -2.95494 D26 3.00412 0.00011 0.00000 0.00805 0.00805 3.01217 D27 0.82268 0.00014 0.00000 0.00813 0.00813 0.83082 D28 -1.17507 0.00012 0.00000 0.00944 0.00944 -1.16563 D29 1.14052 -0.00022 0.00000 -0.00149 -0.00150 1.13902 D30 -1.75865 -0.00012 0.00000 -0.00037 -0.00038 -1.75902 D31 2.98756 0.00015 0.00000 0.00847 0.00847 2.99603 D32 0.08839 0.00025 0.00000 0.00960 0.00959 0.09798 D33 -0.59960 -0.00025 0.00000 0.00106 0.00106 -0.59854 D34 2.78442 -0.00015 0.00000 0.00218 0.00219 2.78661 D35 -0.98823 0.00011 0.00000 0.00187 0.00187 -0.98636 D36 1.26465 -0.00010 0.00000 -0.00693 -0.00693 1.25772 D37 -3.01331 0.00010 0.00000 -0.00577 -0.00575 -3.01907 D38 -3.11295 -0.00001 0.00000 -0.00042 -0.00044 -3.11340 D39 -0.86008 -0.00023 0.00000 -0.00922 -0.00924 -0.86932 D40 1.14515 -0.00002 0.00000 -0.00806 -0.00807 1.13708 D41 1.13186 0.00004 0.00000 0.00124 0.00123 1.13308 D42 -2.89845 -0.00018 0.00000 -0.00756 -0.00757 -2.90602 D43 -0.89323 0.00003 0.00000 -0.00640 -0.00640 -0.89962 D44 2.74978 0.00025 0.00000 -0.00148 -0.00149 2.74830 D45 -1.53561 0.00027 0.00000 -0.00285 -0.00285 -1.53846 D46 0.56829 0.00028 0.00000 -0.00135 -0.00135 0.56693 D47 0.96196 -0.00025 0.00000 -0.00351 -0.00353 0.95843 D48 2.95975 -0.00023 0.00000 -0.00489 -0.00490 2.95485 D49 -1.21954 -0.00022 0.00000 -0.00339 -0.00340 -1.22293 D50 -0.82207 -0.00014 0.00000 -0.00838 -0.00839 -0.83046 D51 1.17572 -0.00013 0.00000 -0.00976 -0.00976 1.16597 D52 -3.00357 -0.00011 0.00000 -0.00825 -0.00826 -3.01182 D53 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D54 -1.77283 -0.00001 0.00000 0.00597 0.00598 -1.76685 D55 1.98403 0.00049 0.00000 0.02134 0.02135 2.00538 D56 1.77189 0.00001 0.00000 -0.00398 -0.00399 1.76790 D57 -0.00100 0.00000 0.00000 0.00202 0.00202 0.00101 D58 -2.52733 0.00050 0.00000 0.01739 0.01739 -2.50994 D59 -1.98386 -0.00049 0.00000 -0.02176 -0.02176 -2.00562 D60 2.52644 -0.00050 0.00000 -0.01576 -0.01576 2.51068 D61 0.00011 0.00000 0.00000 -0.00039 -0.00038 -0.00027 D62 -1.92353 0.00006 0.00000 0.01612 0.01606 -1.90747 D63 2.69235 -0.00041 0.00000 0.00633 0.00629 2.69865 D64 0.07547 0.00013 0.00000 0.02435 0.02436 0.09982 D65 1.92375 -0.00006 0.00000 -0.01628 -0.01622 1.90752 D66 -0.07565 -0.00014 0.00000 -0.02373 -0.02374 -0.09939 D67 -2.69155 0.00041 0.00000 -0.00785 -0.00781 -2.69936 D68 -1.77378 -0.00016 0.00000 -0.00579 -0.00576 -1.77954 D69 2.48965 -0.00013 0.00000 -0.00550 -0.00548 2.48417 D70 0.41919 -0.00011 0.00000 -0.00705 -0.00703 0.41216 D71 -0.00085 0.00000 0.00000 0.00107 0.00107 0.00022 D72 2.16268 0.00000 0.00000 -0.00305 -0.00308 2.15960 D73 -2.08831 0.00000 0.00000 -0.00116 -0.00117 -2.08948 D74 -2.16458 0.00000 0.00000 0.00537 0.00539 -2.15918 D75 -0.00104 0.00000 0.00000 0.00124 0.00124 0.00020 D76 2.03115 0.00000 0.00000 0.00314 0.00315 2.03430 D77 2.08638 0.00000 0.00000 0.00356 0.00358 2.08996 D78 -2.03327 0.00000 0.00000 -0.00056 -0.00057 -2.03384 D79 -0.00107 0.00000 0.00000 0.00134 0.00134 0.00026 D80 -0.45342 0.00014 0.00000 0.00723 0.00720 -0.44623 D81 1.25924 0.00019 0.00000 0.01687 0.01688 1.27612 D82 1.77525 0.00015 0.00000 0.00406 0.00402 1.77927 D83 -0.41759 0.00011 0.00000 0.00519 0.00517 -0.41242 D84 -2.48805 0.00013 0.00000 0.00359 0.00357 -2.48448 D85 0.45271 -0.00013 0.00000 -0.00640 -0.00637 0.44634 D86 -1.26045 -0.00019 0.00000 -0.01553 -0.01554 -1.27599 D87 0.12093 0.00025 0.00000 0.03836 0.03838 0.15931 D88 -1.96274 0.00043 0.00000 0.03473 0.03469 -1.92805 D89 2.20385 0.00038 0.00000 0.03703 0.03697 2.24082 D90 -0.12086 -0.00025 0.00000 -0.03859 -0.03862 -0.15948 D91 1.96282 -0.00043 0.00000 -0.03502 -0.03498 1.92785 D92 -2.20381 -0.00038 0.00000 -0.03720 -0.03715 -2.24095 D93 0.48290 0.00017 0.00000 -0.00291 -0.00305 0.47985 D94 1.57551 0.00002 0.00000 0.00405 0.00405 1.57956 D95 -1.57557 -0.00002 0.00000 -0.00400 -0.00399 -1.57956 D96 -0.48296 -0.00017 0.00000 0.00297 0.00311 -0.47985 D97 2.59529 0.00007 0.00000 -0.00354 -0.00360 2.59168 D98 -2.59528 -0.00007 0.00000 0.00343 0.00349 -2.59179 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043656 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-1.123972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119494 -0.701736 -0.657242 2 6 0 -1.177397 -1.364386 0.114291 3 6 0 -1.175896 1.365474 0.118627 4 6 0 -2.118554 0.706315 -0.655103 5 1 0 -2.685384 -1.240374 -1.414906 6 1 0 -2.683686 1.247996 -1.411171 7 6 0 0.739421 -0.693493 -1.001877 8 1 0 0.460113 -1.342820 -1.814837 9 6 0 0.740502 0.695336 -0.999901 10 1 0 0.461456 1.347656 -1.810517 11 1 0 -1.073094 2.445689 0.025681 12 1 0 -1.076245 -2.444493 0.018294 13 6 0 -0.725931 0.777446 1.440337 14 1 0 0.257763 1.181799 1.703018 15 1 0 -1.412564 1.139355 2.218274 16 6 0 -0.726948 -0.780977 1.437934 17 1 0 0.256155 -1.187409 1.699559 18 1 0 -1.414252 -1.144397 2.214564 19 8 0 1.821483 1.147175 -0.246533 20 8 0 1.820064 -1.148910 -0.249979 21 6 0 2.426968 -0.002144 0.339097 22 1 0 2.256743 -0.003638 1.424554 23 1 0 3.504559 -0.002462 0.127890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386331 0.000000 3 C 2.401189 2.729864 0.000000 4 C 1.408053 2.401155 1.386273 0.000000 5 H 1.088310 2.151243 3.379456 2.165224 0.000000 6 H 2.165220 3.379420 2.151165 1.088316 2.488374 7 C 2.879624 2.317351 3.027096 3.201209 3.492701 8 H 2.899205 2.530502 3.708054 3.491914 3.172474 9 C 3.201375 3.026915 2.317924 2.879793 3.956753 10 H 3.491612 3.707546 2.530382 2.898750 4.093532 11 H 3.386388 3.812532 1.089069 2.140532 4.273387 12 H 2.140542 1.089073 3.812591 3.386365 2.468460 13 C 2.920588 2.559231 1.514979 2.517007 4.007926 14 H 3.843160 3.326679 2.144623 3.381376 4.924478 15 H 3.486826 3.278836 2.125008 2.990358 4.525835 16 C 2.516987 1.515025 2.559176 2.920515 3.490733 17 H 3.381434 2.144637 3.326759 3.843158 4.284315 18 H 2.990081 2.125004 3.278600 3.486569 3.846823 19 O 4.372466 3.928284 3.027421 3.985622 5.232336 20 O 3.985717 3.027193 3.928584 4.372494 4.654512 21 C 4.706638 3.859753 3.860002 4.706604 5.544897 22 H 4.896189 3.919406 3.919557 4.896145 5.832381 23 H 5.721485 4.876037 4.876269 5.721438 6.498311 6 7 8 9 10 6 H 0.000000 7 C 3.956585 0.000000 8 H 4.093745 1.077285 0.000000 9 C 3.492798 1.388831 2.212875 0.000000 10 H 3.171959 2.213019 2.690480 1.077258 0.000000 11 H 2.468404 3.767698 4.482302 2.721155 2.632896 12 H 4.273373 2.720917 2.633334 3.767734 4.482128 13 C 3.490748 3.205514 4.061820 2.848144 3.507574 14 H 4.284236 3.326435 4.334738 2.788450 3.523340 15 H 3.847132 4.284827 5.092553 3.897370 4.448201 16 C 4.007862 2.847906 3.507891 3.205612 4.061504 17 H 4.924480 2.788414 3.523739 3.326621 4.334667 18 H 4.525590 3.897064 4.448448 4.284900 5.092139 19 O 4.654363 2.264832 3.242373 1.392926 2.082286 20 O 5.232331 1.393034 2.082270 2.264748 3.242520 21 C 5.544824 2.263623 3.210197 2.263529 3.210301 22 H 5.832303 2.943762 3.938901 2.943728 3.938875 23 H 6.498210 3.065924 3.852194 3.065754 3.852365 11 12 13 14 15 11 H 0.000000 12 H 4.890189 0.000000 13 C 2.214680 3.539183 0.000000 14 H 2.486374 4.215195 1.095516 0.000000 15 H 2.574726 4.218648 1.098922 1.748508 0.000000 16 C 3.539160 2.214649 1.558426 2.211881 2.183272 17 H 4.215231 2.486404 2.211864 2.369211 2.909899 18 H 4.218568 2.574510 2.183276 2.910069 2.283755 19 O 3.184151 4.622450 3.077588 2.499434 4.066251 20 O 4.622499 3.184197 3.612492 3.418652 4.666724 21 C 4.282587 4.282579 3.429469 2.822668 4.424515 22 H 4.363927 4.363960 3.083291 2.340668 3.924314 23 H 5.192186 5.192234 4.497535 3.798051 5.463658 16 17 18 19 20 16 C 0.000000 17 H 1.095502 0.000000 18 H 1.098915 1.748525 0.000000 19 O 3.612437 3.418744 4.666721 0.000000 20 O 3.077612 2.499598 4.066299 2.296088 0.000000 21 C 3.429463 2.822790 4.424601 1.424958 1.424927 22 H 3.083318 2.340789 3.924493 2.075175 2.075186 23 H 4.497550 3.798207 5.463784 2.072342 2.072354 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098094 1.799552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110579 -0.704178 -0.723540 2 6 0 -1.193881 -1.364915 0.079582 3 6 0 -1.194201 1.364948 0.079375 4 6 0 -2.110576 0.703875 -0.723739 5 1 0 -2.650988 -1.244453 -1.498446 6 1 0 -2.650944 1.243921 -1.498841 7 6 0 0.758094 -0.694594 -0.974259 8 1 0 0.505993 -1.345456 -1.794848 9 6 0 0.758256 0.694237 -0.974585 10 1 0 0.505540 1.345024 -1.795010 11 1 0 -1.089070 2.445076 -0.011966 12 1 0 -1.088971 -2.445113 -0.011230 13 6 0 -0.787456 0.779417 1.416115 14 1 0 0.186845 1.184864 1.710230 15 1 0 -1.499453 1.142157 2.170510 16 6 0 -0.787437 -0.779009 1.416301 17 1 0 0.186808 -1.184346 1.710704 18 1 0 -1.499614 -1.141598 2.170586 19 8 0 1.813674 1.148050 -0.186937 20 8 0 1.813780 -1.148038 -0.186567 21 6 0 2.400336 0.000111 0.420163 22 1 0 2.194610 0.000305 1.499457 23 1 0 3.484274 0.000164 0.244405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093577 1.0139428 0.9497325 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 650.6369818128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000444 0.002109 -0.000110 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665584 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000058044 -0.000066305 0.000008624 2 6 -0.000370760 0.000053195 -0.000018773 3 6 -0.000334945 -0.000038123 -0.000033539 4 6 0.000022749 0.000061500 0.000005287 5 1 -0.000014698 -0.000007896 0.000023465 6 1 -0.000016761 0.000006572 0.000025616 7 6 0.000312473 0.000244103 0.000041845 8 1 -0.000060402 -0.000007360 0.000053623 9 6 0.000253035 -0.000243054 0.000063686 10 1 -0.000042424 0.000005675 0.000038526 11 1 0.000026983 -0.000004830 0.000017128 12 1 0.000041858 0.000007262 0.000006040 13 6 0.000000996 -0.000015834 0.000022802 14 1 0.000006543 -0.000090347 0.000073849 15 1 -0.000023544 -0.000003290 -0.000049120 16 6 0.000000603 0.000012866 0.000008158 17 1 0.000012934 0.000088339 0.000079548 18 1 -0.000023748 0.000003290 -0.000047663 19 8 0.000170644 -0.000158448 0.000207367 20 8 0.000155339 0.000155708 0.000212573 21 6 0.000090328 -0.000001239 -0.000599280 22 1 -0.000194937 0.000000731 -0.000111121 23 1 -0.000070310 -0.000002515 -0.000028641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599280 RMS 0.000132823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322928 RMS 0.000061821 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09323 0.11184 Eigenvalues --- 0.11770 0.12149 0.12712 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35160 Eigenvalues --- 0.35187 0.36041 0.36145 0.38799 0.38928 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56438 0.56231 0.17314 -0.17288 -0.14714 D63 R13 D54 D56 D33 1 0.14684 -0.13291 0.11399 -0.11374 0.10531 RFO step: Lambda0=2.378592590D-06 Lambda=-7.99081142D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187076 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61979 -0.00007 0.00000 0.00025 0.00025 2.62003 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 R4 4.37916 0.00023 0.00000 0.00023 0.00023 4.37939 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.86298 -0.00004 0.00000 0.00014 0.00014 2.86312 R7 2.61968 -0.00005 0.00000 0.00060 0.00060 2.62028 R8 4.38024 0.00024 0.00000 -0.00498 -0.00498 4.37526 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R10 2.86290 -0.00003 0.00000 0.00040 0.00040 2.86329 R11 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R12 2.03577 -0.00002 0.00000 -0.00005 -0.00005 2.03572 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63245 -0.00001 0.00000 -0.00048 -0.00048 2.63198 R15 2.03572 -0.00001 0.00000 0.00010 0.00010 2.03582 R16 2.63225 -0.00001 0.00000 0.00014 0.00014 2.63239 R17 2.07023 0.00002 0.00000 -0.00001 -0.00001 2.07022 R18 2.07666 -0.00002 0.00000 -0.00010 -0.00010 2.07656 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42322 0.00003 0.00000 0.01149 0.01149 4.43471 R21 2.07020 0.00002 0.00000 0.00007 0.00006 2.07026 R22 2.07665 -0.00002 0.00000 -0.00005 -0.00005 2.07660 R23 4.42345 0.00003 0.00000 0.01143 0.01143 4.43488 R24 2.69278 -0.00032 0.00000 -0.00121 -0.00121 2.69157 R25 2.69272 -0.00032 0.00000 -0.00102 -0.00103 2.69170 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06768 -0.00002 0.00000 -0.00002 -0.00002 2.06766 A2 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A3 2.09017 0.00002 0.00000 0.00026 0.00026 2.09043 A4 1.72710 0.00007 0.00000 -0.00009 -0.00009 1.72701 A5 2.08073 -0.00001 0.00000 0.00006 0.00006 2.08079 A6 2.09926 0.00002 0.00000 -0.00004 -0.00005 2.09922 A7 1.73944 -0.00002 0.00000 0.00034 0.00034 1.73978 A8 1.63424 -0.00006 0.00000 0.00031 0.00031 1.63454 A9 2.01674 -0.00001 0.00000 -0.00026 -0.00026 2.01648 A10 1.72683 0.00007 0.00000 0.00099 0.00099 1.72782 A11 2.08080 -0.00001 0.00000 -0.00016 -0.00016 2.08064 A12 2.09942 0.00002 0.00000 -0.00060 -0.00060 2.09882 A13 1.73912 -0.00001 0.00000 0.00061 0.00061 1.73973 A14 1.63406 -0.00007 0.00000 0.00137 0.00137 1.63543 A15 2.01685 -0.00001 0.00000 -0.00055 -0.00055 2.01630 A16 2.06780 -0.00003 0.00000 -0.00042 -0.00042 2.06737 A17 2.09015 0.00002 0.00000 0.00032 0.00032 2.09048 A18 2.09923 0.00001 0.00000 0.00017 0.00017 2.09941 A19 1.54531 -0.00008 0.00000 -0.00128 -0.00128 1.54404 A20 1.86447 -0.00002 0.00000 -0.00067 -0.00067 1.86380 A21 1.86193 0.00011 0.00000 0.00282 0.00282 1.86475 A22 2.21933 0.00003 0.00000 -0.00053 -0.00053 2.21880 A23 1.99478 -0.00001 0.00000 0.00015 0.00015 1.99493 A24 1.90239 -0.00001 0.00000 0.00005 0.00005 1.90244 A25 1.86414 -0.00001 0.00000 0.00057 0.00057 1.86471 A26 1.54468 -0.00007 0.00000 0.00063 0.00063 1.54530 A27 1.86173 0.00011 0.00000 0.00320 0.00320 1.86493 A28 2.21964 0.00003 0.00000 -0.00149 -0.00150 2.21814 A29 1.90261 -0.00002 0.00000 -0.00057 -0.00058 1.90203 A30 1.99498 -0.00001 0.00000 -0.00046 -0.00046 1.99452 A31 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A32 1.87989 -0.00001 0.00000 -0.00029 -0.00029 1.87959 A33 1.96774 0.00000 0.00000 -0.00014 -0.00013 1.96761 A34 1.84393 0.00003 0.00000 0.00044 0.00044 1.84437 A35 1.94986 -0.00001 0.00000 -0.00083 -0.00083 1.94903 A36 1.90711 -0.00001 0.00000 0.00029 0.00029 1.90740 A37 2.15483 0.00002 0.00000 0.00091 0.00090 2.15573 A38 1.96776 0.00000 0.00000 -0.00020 -0.00020 1.96757 A39 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A40 1.87984 -0.00001 0.00000 -0.00011 -0.00011 1.87972 A41 1.94985 -0.00001 0.00000 -0.00080 -0.00080 1.94905 A42 1.90713 -0.00001 0.00000 0.00024 0.00024 1.90737 A43 1.84398 0.00003 0.00000 0.00030 0.00030 1.84427 A44 2.15472 0.00002 0.00000 0.00115 0.00114 2.15586 A45 1.86544 -0.00006 0.00000 0.00004 0.00005 1.86549 A46 1.86548 -0.00006 0.00000 -0.00007 -0.00007 1.86541 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87430 A48 1.91908 -0.00013 0.00000 -0.00101 -0.00101 1.91807 A49 1.91576 -0.00001 0.00000 0.00045 0.00045 1.91622 A50 1.91913 -0.00013 0.00000 -0.00120 -0.00120 1.91793 A51 1.91582 -0.00001 0.00000 0.00030 0.00030 1.91612 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06128 -0.00005 0.00000 -0.00397 -0.00396 1.05732 A54 1.82260 0.00011 0.00000 0.00123 0.00122 1.82383 A55 1.82262 0.00011 0.00000 0.00105 0.00105 1.82366 D1 -1.13884 0.00002 0.00000 0.00019 0.00019 -1.13865 D2 -2.99637 0.00000 0.00000 -0.00018 -0.00018 -2.99655 D3 0.59906 -0.00001 0.00000 0.00049 0.00049 0.59954 D4 1.75897 0.00003 0.00000 0.00135 0.00135 1.76032 D5 -0.09856 0.00001 0.00000 0.00098 0.00098 -0.09758 D6 -2.78632 0.00000 0.00000 0.00165 0.00165 -2.78467 D7 -0.00029 0.00000 0.00000 0.00080 0.00080 0.00052 D8 2.89906 0.00001 0.00000 0.00117 0.00117 2.90023 D9 -2.89940 -0.00001 0.00000 -0.00032 -0.00032 -2.89972 D10 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D11 -1.25776 0.00000 0.00000 0.00115 0.00115 -1.25661 D12 0.98629 0.00000 0.00000 -0.00002 -0.00002 0.98627 D13 3.01901 0.00002 0.00000 0.00109 0.00109 3.02010 D14 0.86938 0.00001 0.00000 0.00129 0.00129 0.87067 D15 3.11342 0.00000 0.00000 0.00012 0.00012 3.11355 D16 -1.13704 0.00003 0.00000 0.00123 0.00123 -1.13581 D17 2.90605 -0.00002 0.00000 0.00115 0.00115 2.90720 D18 -1.13308 -0.00003 0.00000 -0.00003 -0.00003 -1.13311 D19 0.89964 0.00000 0.00000 0.00108 0.00108 0.90072 D20 -0.56741 0.00000 0.00000 -0.00022 -0.00022 -0.56763 D21 -2.74876 0.00001 0.00000 0.00049 0.00049 -2.74827 D22 1.53798 -0.00002 0.00000 -0.00011 -0.00011 1.53787 D23 1.22286 0.00005 0.00000 -0.00015 -0.00015 1.22271 D24 -0.95849 0.00006 0.00000 0.00056 0.00057 -0.95793 D25 -2.95494 0.00003 0.00000 -0.00004 -0.00004 -2.95498 D26 3.01217 -0.00001 0.00000 0.00035 0.00035 3.01252 D27 0.83082 0.00000 0.00000 0.00106 0.00106 0.83188 D28 -1.16563 -0.00003 0.00000 0.00045 0.00045 -1.16517 D29 1.13902 -0.00002 0.00000 -0.00011 -0.00011 1.13891 D30 -1.75902 -0.00003 0.00000 -0.00050 -0.00050 -1.75952 D31 2.99603 0.00000 0.00000 0.00119 0.00119 2.99721 D32 0.09798 0.00000 0.00000 0.00080 0.00080 0.09878 D33 -0.59854 0.00001 0.00000 -0.00219 -0.00220 -0.60073 D34 2.78661 0.00000 0.00000 -0.00259 -0.00259 2.78402 D35 -0.98636 0.00000 0.00000 -0.00013 -0.00013 -0.98648 D36 1.25772 0.00000 0.00000 -0.00137 -0.00137 1.25635 D37 -3.01907 -0.00002 0.00000 -0.00130 -0.00130 -3.02036 D38 -3.11340 -0.00001 0.00000 -0.00043 -0.00043 -3.11383 D39 -0.86932 -0.00001 0.00000 -0.00167 -0.00167 -0.87100 D40 1.13708 -0.00003 0.00000 -0.00160 -0.00160 1.13548 D41 1.13308 0.00002 0.00000 -0.00026 -0.00026 1.13282 D42 -2.90602 0.00002 0.00000 -0.00151 -0.00151 -2.90753 D43 -0.89962 0.00000 0.00000 -0.00143 -0.00144 -0.90106 D44 2.74830 -0.00001 0.00000 0.00162 0.00161 2.74991 D45 -1.53846 0.00002 0.00000 0.00227 0.00227 -1.53619 D46 0.56693 0.00000 0.00000 0.00235 0.00235 0.56928 D47 0.95843 -0.00006 0.00000 -0.00027 -0.00027 0.95816 D48 2.95485 -0.00003 0.00000 0.00039 0.00039 2.95524 D49 -1.22293 -0.00005 0.00000 0.00046 0.00046 -1.22247 D50 -0.83046 -0.00001 0.00000 -0.00155 -0.00155 -0.83201 D51 1.16597 0.00002 0.00000 -0.00089 -0.00089 1.16507 D52 -3.01182 0.00001 0.00000 -0.00082 -0.00082 -3.01264 D53 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D54 -1.76685 0.00010 0.00000 -0.00060 -0.00060 -1.76745 D55 2.00538 0.00011 0.00000 0.00377 0.00377 2.00915 D56 1.76790 -0.00010 0.00000 -0.00248 -0.00248 1.76542 D57 0.00101 -0.00001 0.00000 -0.00310 -0.00310 -0.00209 D58 -2.50994 0.00001 0.00000 0.00127 0.00127 -2.50867 D59 -2.00562 -0.00011 0.00000 -0.00295 -0.00295 -2.00857 D60 2.51068 -0.00001 0.00000 -0.00357 -0.00357 2.50711 D61 -0.00027 0.00000 0.00000 0.00080 0.00080 0.00053 D62 -1.90747 -0.00008 0.00000 -0.00176 -0.00176 -1.90923 D63 2.69865 -0.00004 0.00000 -0.00171 -0.00171 2.69694 D64 0.09982 -0.00005 0.00000 -0.00104 -0.00104 0.09878 D65 1.90752 0.00008 0.00000 0.00181 0.00181 1.90933 D66 -0.09939 0.00005 0.00000 -0.00023 -0.00023 -0.09962 D67 -2.69936 0.00005 0.00000 0.00393 0.00393 -2.69544 D68 -1.77954 0.00005 0.00000 0.00617 0.00617 -1.77336 D69 2.48417 0.00004 0.00000 0.00600 0.00600 2.49017 D70 0.41216 0.00004 0.00000 0.00584 0.00584 0.41799 D71 0.00022 0.00000 0.00000 -0.00111 -0.00111 -0.00089 D72 2.15960 -0.00001 0.00000 -0.00105 -0.00105 2.15856 D73 -2.08948 0.00001 0.00000 -0.00100 -0.00100 -2.09048 D74 -2.15918 0.00001 0.00000 -0.00115 -0.00115 -2.16033 D75 0.00020 0.00000 0.00000 -0.00108 -0.00108 -0.00088 D76 2.03430 0.00002 0.00000 -0.00104 -0.00104 2.03326 D77 2.08996 -0.00001 0.00000 -0.00137 -0.00137 2.08859 D78 -2.03384 -0.00002 0.00000 -0.00131 -0.00131 -2.03515 D79 0.00026 0.00000 0.00000 -0.00127 -0.00127 -0.00100 D80 -0.44623 -0.00004 0.00000 -0.00544 -0.00544 -0.45167 D81 1.27612 0.00002 0.00000 -0.00557 -0.00557 1.27055 D82 1.77927 -0.00005 0.00000 -0.00453 -0.00453 1.77474 D83 -0.41242 -0.00004 0.00000 -0.00417 -0.00417 -0.41659 D84 -2.48448 -0.00004 0.00000 -0.00421 -0.00421 -2.48868 D85 0.44634 0.00004 0.00000 0.00470 0.00470 0.45104 D86 -1.27599 -0.00002 0.00000 0.00452 0.00452 -1.27146 D87 0.15931 -0.00006 0.00000 -0.00032 -0.00032 0.15899 D88 -1.92805 0.00007 0.00000 0.00130 0.00130 -1.92675 D89 2.24082 0.00002 0.00000 0.00068 0.00068 2.24151 D90 -0.15948 0.00006 0.00000 0.00081 0.00081 -0.15867 D91 1.92785 -0.00007 0.00000 -0.00069 -0.00069 1.92716 D92 -2.24095 -0.00002 0.00000 -0.00029 -0.00029 -2.24125 D93 0.47985 0.00004 0.00000 0.00160 0.00160 0.48145 D94 1.57956 0.00002 0.00000 -0.00218 -0.00218 1.57738 D95 -1.57956 -0.00001 0.00000 0.00211 0.00211 -1.57745 D96 -0.47985 -0.00003 0.00000 -0.00167 -0.00167 -0.48152 D97 2.59168 0.00001 0.00000 0.00201 0.00201 2.59370 D98 -2.59179 -0.00001 0.00000 -0.00177 -0.00177 -2.59356 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009622 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-2.806028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119376 -0.701558 -0.657920 2 6 0 -1.177962 -1.364339 0.114569 3 6 0 -1.175008 1.364938 0.118120 4 6 0 -2.118180 0.706230 -0.655937 5 1 0 -2.685480 -1.240425 -1.415260 6 1 0 -2.683338 1.248226 -1.411730 7 6 0 0.739936 -0.693418 -0.999974 8 1 0 0.459577 -1.342160 -1.813005 9 6 0 0.740218 0.695771 -0.997532 10 1 0 0.461669 1.346951 -1.809302 11 1 0 -1.072544 2.445271 0.026043 12 1 0 -1.076982 -2.444498 0.018963 13 6 0 -0.728002 0.777112 1.441164 14 1 0 0.255399 1.180627 1.706199 15 1 0 -1.416520 1.139365 2.217199 16 6 0 -0.729028 -0.781081 1.438878 17 1 0 0.254086 -1.186698 1.701859 18 1 0 -1.417265 -1.144679 2.214559 19 8 0 1.823383 1.147247 -0.246951 20 8 0 1.822197 -1.148447 -0.250640 21 6 0 2.430261 -0.001812 0.336179 22 1 0 2.261407 -0.003543 1.421777 23 1 0 3.507332 -0.002079 0.122798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386462 0.000000 3 C 2.400932 2.729281 0.000000 4 C 1.407790 2.401030 1.386591 0.000000 5 H 1.088308 2.151358 3.379452 2.165147 0.000000 6 H 2.165165 3.379533 2.151540 1.088295 2.488654 7 C 2.879710 2.317471 3.025553 3.200969 3.493587 8 H 2.897514 2.529341 3.705332 3.489919 3.171740 9 C 3.200804 3.026589 2.315287 2.878756 3.957115 10 H 3.490539 3.706854 2.528634 2.897654 4.093205 11 H 3.386177 3.812096 1.089081 2.140728 4.273554 12 H 2.140699 1.089073 3.811986 3.386247 2.468614 13 C 2.920367 2.558932 1.515189 2.517032 4.007659 14 H 3.843337 3.326359 2.145234 3.382102 4.924811 15 H 3.485587 3.278185 2.124933 2.989121 4.524203 16 C 2.517132 1.515099 2.559041 2.920631 3.490673 17 H 3.381899 2.145182 3.325865 3.843179 4.284900 18 H 2.990059 2.124965 3.279012 3.486673 3.846183 19 O 4.374051 3.930246 3.028368 3.987190 5.234096 20 O 3.987679 3.030007 3.928908 4.373861 4.656603 21 C 4.709254 3.863271 3.861802 4.708921 5.547297 22 H 4.899349 3.922985 3.921888 4.899127 5.835267 23 H 5.723516 4.879324 4.877813 5.723156 6.500003 6 7 8 9 10 6 H 0.000000 7 C 3.957060 0.000000 8 H 4.092558 1.077259 0.000000 9 C 3.492492 1.389192 2.212898 0.000000 10 H 3.171573 2.212589 2.689114 1.077309 0.000000 11 H 2.468758 3.766850 4.480415 2.719294 2.632224 12 H 4.273578 2.721342 2.632920 3.767860 4.481638 13 C 3.490601 3.205691 4.060944 2.847723 3.507928 14 H 4.285117 3.327190 4.334851 2.789318 3.525472 15 H 3.845231 4.284810 5.091193 3.896510 4.447853 16 C 4.007914 2.848427 3.507468 3.205600 4.061644 17 H 4.924607 2.789135 3.524296 3.326669 4.334826 18 H 4.525363 3.897483 4.447787 4.284801 5.092158 19 O 4.655903 2.264718 3.241857 1.393000 2.082087 20 O 5.233738 1.392782 2.082124 2.264877 3.241523 21 C 5.546771 2.262923 3.209224 2.263107 3.208988 22 H 5.834911 2.942053 3.937295 2.942127 3.937354 23 H 6.499418 3.065460 3.851228 3.065788 3.850838 11 12 13 14 15 11 H 0.000000 12 H 4.889775 0.000000 13 C 2.214505 3.538815 0.000000 14 H 2.487103 4.214680 1.095512 0.000000 15 H 2.573883 4.218009 1.098870 1.748754 0.000000 16 C 3.538849 2.214539 1.558195 2.211076 2.183242 17 H 4.214203 2.487155 2.211110 2.367329 2.909823 18 H 4.218551 2.574095 2.183232 2.909172 2.284046 19 O 3.185244 4.624225 3.081606 2.504892 4.070512 20 O 4.622865 3.187110 3.615728 3.421791 4.670503 21 C 4.284161 4.285801 3.435453 2.829335 4.431506 22 H 4.365775 4.367033 3.089718 2.346747 3.932694 23 H 5.193664 5.195394 4.503696 3.805393 5.471173 16 17 18 19 20 16 C 0.000000 17 H 1.095535 0.000000 18 H 1.098888 1.748726 0.000000 19 O 3.615974 3.421674 4.670520 0.000000 20 O 3.081911 2.504533 4.070790 2.295697 0.000000 21 C 3.435740 2.829271 4.431468 1.424317 1.424384 22 H 3.089912 2.346836 3.932343 2.073846 2.073809 23 H 4.503960 3.805308 5.471075 2.072040 2.072027 21 22 23 21 C 0.000000 22 H 1.098652 0.000000 23 H 1.098005 1.799911 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110506 -0.702818 -0.726253 2 6 0 -1.195215 -1.364680 0.077775 3 6 0 -1.193350 1.364600 0.079406 4 6 0 -2.109877 0.704972 -0.725271 5 1 0 -2.650776 -1.242449 -1.501701 6 1 0 -2.649636 1.246204 -1.499941 7 6 0 0.758642 -0.693841 -0.972506 8 1 0 0.505858 -1.343280 -1.793978 9 6 0 0.758349 0.695350 -0.971083 10 1 0 0.506871 1.345833 -1.792195 11 1 0 -1.088247 2.444905 -0.009993 12 1 0 -1.090711 -2.444869 -0.013602 13 6 0 -0.790628 0.777905 1.417091 14 1 0 0.183217 1.181986 1.714564 15 1 0 -1.504841 1.140462 2.169400 16 6 0 -0.791024 -0.780289 1.415923 17 1 0 0.182890 -1.185341 1.711933 18 1 0 -1.504686 -1.143584 2.168425 19 8 0 1.815649 1.147782 -0.185035 20 8 0 1.815402 -1.147915 -0.187065 21 6 0 2.403095 -0.000623 0.418912 22 1 0 2.198034 -0.001629 1.498257 23 1 0 3.486700 -0.000636 0.241667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100575 1.0129569 0.9488554 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 650.5601902277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000483 0.000345 0.000113 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668631 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008556 -0.000049276 -0.000003404 2 6 -0.000072192 0.000003084 0.000015998 3 6 -0.000137276 -0.000017464 0.000030211 4 6 0.000058359 0.000056849 0.000013065 5 1 -0.000005881 -0.000003581 0.000009284 6 1 -0.000004255 0.000005326 0.000007208 7 6 0.000008717 0.000127911 -0.000018683 8 1 -0.000013133 -0.000018167 0.000022433 9 6 0.000099809 -0.000135601 -0.000051024 10 1 -0.000032994 0.000017149 0.000041025 11 1 0.000036847 -0.000007436 -0.000018612 12 1 0.000020331 0.000004305 -0.000009880 13 6 0.000007450 0.000004525 -0.000046274 14 1 0.000001096 -0.000010144 0.000050849 15 1 -0.000013447 0.000001005 -0.000005946 16 6 0.000005273 -0.000000005 -0.000025019 17 1 -0.000007488 0.000011114 0.000043538 18 1 -0.000011024 0.000000365 -0.000007049 19 8 -0.000019779 0.000071077 -0.000014645 20 8 -0.000004206 -0.000068473 -0.000022535 21 6 0.000096151 0.000003724 -0.000005316 22 1 -0.000017456 0.000000271 0.000009896 23 1 -0.000003457 0.000003443 -0.000015119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137276 RMS 0.000041359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056141 RMS 0.000013317 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04022 0.00069 0.00110 0.00210 0.00375 Eigenvalues --- 0.00468 0.01368 0.01437 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03108 0.03309 0.03321 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05002 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06163 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16195 Eigenvalues --- 0.16905 0.18892 0.23025 0.23904 0.25516 Eigenvalues --- 0.26022 0.27567 0.28223 0.29802 0.30384 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35160 Eigenvalues --- 0.35188 0.36041 0.36145 0.38799 0.38928 Eigenvalues --- 0.40703 0.40977 0.43197 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57378 0.55904 -0.17290 0.16588 0.14969 D67 R13 D56 D54 D3 1 -0.14308 -0.13193 -0.12227 0.11273 -0.10732 RFO step: Lambda0=2.248609472D-07 Lambda=-1.52157615D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177627 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62003 -0.00002 0.00000 0.00059 0.00059 2.62063 R2 2.66034 0.00003 0.00000 -0.00003 -0.00003 2.66031 R3 2.05660 0.00000 0.00000 -0.00005 -0.00005 2.05656 R4 4.37939 0.00004 0.00000 -0.00826 -0.00827 4.37112 R5 2.05805 0.00000 0.00000 0.00002 0.00002 2.05806 R6 2.86312 0.00000 0.00000 0.00026 0.00026 2.86338 R7 2.62028 -0.00006 0.00000 -0.00031 -0.00031 2.61997 R8 4.37526 0.00005 0.00000 0.00561 0.00562 4.38087 R9 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 R10 2.86329 -0.00001 0.00000 -0.00037 -0.00037 2.86292 R11 2.05658 0.00000 0.00000 0.00004 0.00004 2.05662 R12 2.03572 0.00000 0.00000 0.00016 0.00016 2.03588 R13 2.62519 -0.00005 0.00000 0.00000 0.00000 2.62519 R14 2.63198 0.00002 0.00000 0.00081 0.00081 2.63278 R15 2.03582 -0.00001 0.00000 -0.00020 -0.00020 2.03562 R16 2.63239 0.00001 0.00000 -0.00073 -0.00072 2.63166 R17 2.07022 0.00002 0.00000 0.00011 0.00011 2.07033 R18 2.07656 0.00000 0.00000 0.00009 0.00009 2.07665 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00008 2.94449 R20 4.43471 0.00001 0.00000 0.01252 0.01252 4.44723 R21 2.07026 0.00001 0.00000 -0.00006 -0.00006 2.07020 R22 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07656 R23 4.43488 0.00002 0.00000 0.01224 0.01224 4.44712 R24 2.69157 0.00003 0.00000 0.00056 0.00056 2.69213 R25 2.69170 0.00004 0.00000 0.00010 0.00009 2.69179 R26 2.07615 0.00005 0.00000 -0.00006 -0.00006 2.07609 R27 2.07493 0.00000 0.00000 0.00004 0.00004 2.07496 A1 2.06766 -0.00001 0.00000 -0.00062 -0.00062 2.06705 A2 2.09928 0.00000 0.00000 0.00027 0.00027 2.09955 A3 2.09043 0.00001 0.00000 0.00015 0.00015 2.09058 A4 1.72701 0.00000 0.00000 0.00130 0.00130 1.72831 A5 2.08079 0.00000 0.00000 -0.00014 -0.00014 2.08065 A6 2.09922 0.00000 0.00000 -0.00104 -0.00104 2.09818 A7 1.73978 -0.00001 0.00000 -0.00030 -0.00030 1.73948 A8 1.63454 0.00000 0.00000 0.00236 0.00236 1.63690 A9 2.01648 0.00000 0.00000 -0.00031 -0.00031 2.01616 A10 1.72782 0.00000 0.00000 -0.00149 -0.00149 1.72633 A11 2.08064 0.00000 0.00000 0.00042 0.00042 2.08106 A12 2.09882 0.00001 0.00000 0.00037 0.00037 2.09919 A13 1.73973 -0.00001 0.00000 -0.00053 -0.00053 1.73920 A14 1.63543 0.00000 0.00000 -0.00057 -0.00057 1.63486 A15 2.01630 0.00000 0.00000 0.00036 0.00036 2.01665 A16 2.06737 0.00001 0.00000 0.00043 0.00043 2.06780 A17 2.09048 0.00000 0.00000 -0.00001 -0.00001 2.09046 A18 2.09941 -0.00001 0.00000 -0.00019 -0.00019 2.09922 A19 1.54404 -0.00002 0.00000 0.00182 0.00182 1.54586 A20 1.86380 0.00000 0.00000 0.00163 0.00163 1.86543 A21 1.86475 0.00000 0.00000 0.00105 0.00105 1.86580 A22 2.21880 0.00001 0.00000 -0.00125 -0.00126 2.21754 A23 1.99493 -0.00002 0.00000 -0.00087 -0.00088 1.99405 A24 1.90244 0.00001 0.00000 -0.00066 -0.00066 1.90178 A25 1.86471 0.00000 0.00000 -0.00153 -0.00153 1.86318 A26 1.54530 -0.00002 0.00000 -0.00284 -0.00284 1.54247 A27 1.86493 0.00000 0.00000 0.00022 0.00022 1.86514 A28 2.21814 0.00001 0.00000 0.00110 0.00109 2.21924 A29 1.90203 0.00002 0.00000 0.00091 0.00091 1.90294 A30 1.99452 -0.00002 0.00000 0.00064 0.00064 1.99516 A31 1.91047 0.00001 0.00000 0.00074 0.00074 1.91121 A32 1.87959 -0.00001 0.00000 -0.00007 -0.00007 1.87952 A33 1.96761 0.00000 0.00000 -0.00012 -0.00012 1.96749 A34 1.84437 0.00000 0.00000 -0.00026 -0.00026 1.84411 A35 1.94903 -0.00001 0.00000 -0.00017 -0.00017 1.94886 A36 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A37 2.15573 0.00001 0.00000 0.00074 0.00074 2.15646 A38 1.96757 0.00000 0.00000 0.00003 0.00003 1.96760 A39 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A40 1.87972 -0.00001 0.00000 -0.00051 -0.00051 1.87922 A41 1.94905 -0.00001 0.00000 -0.00023 -0.00024 1.94881 A42 1.90737 0.00000 0.00000 -0.00002 -0.00002 1.90735 A43 1.84427 0.00000 0.00000 0.00007 0.00007 1.84434 A44 2.15586 0.00001 0.00000 0.00022 0.00021 2.15607 A45 1.86549 -0.00002 0.00000 -0.00007 -0.00007 1.86541 A46 1.86541 -0.00001 0.00000 0.00022 0.00022 1.86563 A47 1.87430 0.00000 0.00000 0.00008 0.00008 1.87438 A48 1.91807 -0.00001 0.00000 -0.00036 -0.00036 1.91771 A49 1.91622 0.00000 0.00000 -0.00019 -0.00019 1.91603 A50 1.91793 -0.00001 0.00000 0.00013 0.00013 1.91806 A51 1.91612 0.00000 0.00000 0.00019 0.00018 1.91630 A52 1.92068 0.00002 0.00000 0.00015 0.00015 1.92083 A53 1.05732 -0.00001 0.00000 -0.00348 -0.00347 1.05385 A54 1.82383 0.00001 0.00000 -0.00134 -0.00135 1.82248 A55 1.82366 0.00001 0.00000 -0.00082 -0.00082 1.82284 D1 -1.13865 0.00000 0.00000 -0.00032 -0.00032 -1.13897 D2 -2.99655 0.00001 0.00000 -0.00074 -0.00074 -2.99729 D3 0.59954 0.00000 0.00000 0.00301 0.00301 0.60256 D4 1.76032 0.00000 0.00000 -0.00122 -0.00122 1.75910 D5 -0.09758 0.00001 0.00000 -0.00164 -0.00163 -0.09922 D6 -2.78467 0.00000 0.00000 0.00212 0.00212 -2.78255 D7 0.00052 0.00000 0.00000 -0.00194 -0.00194 -0.00143 D8 2.90023 0.00000 0.00000 -0.00092 -0.00093 2.89930 D9 -2.89972 0.00000 0.00000 -0.00107 -0.00107 -2.90079 D10 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D11 -1.25661 0.00000 0.00000 0.00076 0.00076 -1.25585 D12 0.98627 0.00000 0.00000 0.00042 0.00042 0.98669 D13 3.02010 0.00002 0.00000 0.00097 0.00098 3.02108 D14 0.87067 -0.00001 0.00000 0.00091 0.00091 0.87158 D15 3.11355 0.00000 0.00000 0.00058 0.00058 3.11412 D16 -1.13581 0.00002 0.00000 0.00113 0.00113 -1.13468 D17 2.90720 0.00000 0.00000 0.00107 0.00107 2.90827 D18 -1.13311 0.00000 0.00000 0.00074 0.00074 -1.13237 D19 0.90072 0.00002 0.00000 0.00129 0.00129 0.90201 D20 -0.56763 0.00000 0.00000 -0.00364 -0.00364 -0.57127 D21 -2.74827 0.00000 0.00000 -0.00385 -0.00384 -2.75211 D22 1.53787 0.00000 0.00000 -0.00398 -0.00398 1.53388 D23 1.22271 0.00000 0.00000 -0.00087 -0.00087 1.22184 D24 -0.95793 0.00000 0.00000 -0.00108 -0.00107 -0.95900 D25 -2.95498 0.00000 0.00000 -0.00122 -0.00122 -2.95620 D26 3.01252 -0.00001 0.00000 -0.00007 -0.00007 3.01244 D27 0.83188 0.00000 0.00000 -0.00028 -0.00028 0.83160 D28 -1.16517 -0.00001 0.00000 -0.00042 -0.00042 -1.16559 D29 1.13891 0.00000 0.00000 -0.00023 -0.00023 1.13868 D30 -1.75952 0.00000 0.00000 -0.00128 -0.00128 -1.76080 D31 2.99721 -0.00001 0.00000 -0.00167 -0.00167 2.99554 D32 0.09878 -0.00002 0.00000 -0.00272 -0.00272 0.09606 D33 -0.60073 0.00000 0.00000 0.00127 0.00127 -0.59947 D34 2.78402 0.00000 0.00000 0.00022 0.00022 2.78424 D35 -0.98648 0.00000 0.00000 0.00016 0.00016 -0.98633 D36 1.25635 0.00000 0.00000 -0.00003 -0.00003 1.25632 D37 -3.02036 -0.00003 0.00000 -0.00025 -0.00025 -3.02061 D38 -3.11383 0.00000 0.00000 0.00031 0.00031 -3.11352 D39 -0.87100 0.00001 0.00000 0.00013 0.00013 -0.87087 D40 1.13548 -0.00002 0.00000 -0.00009 -0.00009 1.13538 D41 1.13282 0.00000 0.00000 0.00015 0.00015 1.13297 D42 -2.90753 0.00001 0.00000 -0.00003 -0.00003 -2.90756 D43 -0.90106 -0.00002 0.00000 -0.00025 -0.00025 -0.90131 D44 2.74991 0.00000 0.00000 -0.00171 -0.00171 2.74820 D45 -1.53619 0.00000 0.00000 -0.00168 -0.00168 -1.53787 D46 0.56928 0.00000 0.00000 -0.00196 -0.00196 0.56732 D47 0.95816 0.00000 0.00000 0.00032 0.00032 0.95847 D48 2.95524 0.00000 0.00000 0.00035 0.00035 2.95559 D49 -1.22247 0.00000 0.00000 0.00006 0.00006 -1.22241 D50 -0.83201 0.00001 0.00000 0.00114 0.00113 -0.83088 D51 1.16507 0.00002 0.00000 0.00117 0.00117 1.16624 D52 -3.01264 0.00001 0.00000 0.00088 0.00088 -3.01176 D53 0.00006 0.00000 0.00000 -0.00014 -0.00015 -0.00009 D54 -1.76745 0.00003 0.00000 0.00441 0.00441 -1.76304 D55 2.00915 0.00000 0.00000 -0.00024 -0.00024 2.00891 D56 1.76542 -0.00002 0.00000 0.00306 0.00306 1.76848 D57 -0.00209 0.00001 0.00000 0.00762 0.00762 0.00553 D58 -2.50867 -0.00001 0.00000 0.00297 0.00296 -2.50571 D59 -2.00857 -0.00001 0.00000 -0.00190 -0.00190 -2.01046 D60 2.50711 0.00002 0.00000 0.00266 0.00266 2.50977 D61 0.00053 -0.00001 0.00000 -0.00199 -0.00199 -0.00147 D62 -1.90923 -0.00001 0.00000 -0.00209 -0.00209 -1.91132 D63 2.69694 0.00002 0.00000 -0.00438 -0.00438 2.69255 D64 0.09878 0.00000 0.00000 0.00004 0.00004 0.09882 D65 1.90933 0.00001 0.00000 0.00192 0.00192 1.91126 D66 -0.09962 0.00001 0.00000 0.00315 0.00315 -0.09647 D67 -2.69544 -0.00002 0.00000 -0.00102 -0.00102 -2.69645 D68 -1.77336 0.00001 0.00000 0.00155 0.00155 -1.77181 D69 2.49017 0.00001 0.00000 0.00142 0.00142 2.49159 D70 0.41799 0.00001 0.00000 0.00182 0.00183 0.41982 D71 -0.00089 0.00000 0.00000 0.00296 0.00296 0.00207 D72 2.15856 0.00001 0.00000 0.00366 0.00366 2.16222 D73 -2.09048 0.00001 0.00000 0.00359 0.00359 -2.08689 D74 -2.16033 -0.00001 0.00000 0.00221 0.00220 -2.15812 D75 -0.00088 0.00000 0.00000 0.00290 0.00290 0.00202 D76 2.03326 0.00000 0.00000 0.00284 0.00283 2.03609 D77 2.08859 -0.00001 0.00000 0.00270 0.00270 2.09130 D78 -2.03515 0.00000 0.00000 0.00340 0.00340 -2.03174 D79 -0.00100 0.00000 0.00000 0.00333 0.00333 0.00233 D80 -0.45167 -0.00001 0.00000 -0.00301 -0.00301 -0.45468 D81 1.27055 -0.00001 0.00000 -0.00386 -0.00386 1.26670 D82 1.77474 -0.00001 0.00000 -0.00603 -0.00603 1.76871 D83 -0.41659 -0.00001 0.00000 -0.00638 -0.00638 -0.42297 D84 -2.48868 -0.00001 0.00000 -0.00627 -0.00627 -2.49495 D85 0.45104 0.00001 0.00000 0.00505 0.00505 0.45609 D86 -1.27146 0.00001 0.00000 0.00679 0.00678 -1.26468 D87 0.15899 -0.00001 0.00000 -0.00311 -0.00311 0.15588 D88 -1.92675 0.00002 0.00000 -0.00311 -0.00311 -1.92986 D89 2.24151 -0.00001 0.00000 -0.00295 -0.00295 2.23856 D90 -0.15867 0.00000 0.00000 0.00189 0.00189 -0.15678 D91 1.92716 -0.00002 0.00000 0.00158 0.00158 1.92874 D92 -2.24125 0.00000 0.00000 0.00196 0.00196 -2.23929 D93 0.48145 -0.00001 0.00000 0.00204 0.00204 0.48348 D94 1.57738 -0.00001 0.00000 -0.00193 -0.00193 1.57545 D95 -1.57745 0.00001 0.00000 0.00208 0.00208 -1.57537 D96 -0.48152 0.00000 0.00000 -0.00189 -0.00189 -0.48340 D97 2.59370 0.00000 0.00000 0.00168 0.00167 2.59537 D98 -2.59356 -0.00001 0.00000 -0.00230 -0.00230 -2.59585 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010100 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-6.483813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118552 -0.701672 -0.658524 2 6 0 -1.175752 -1.363554 0.113608 3 6 0 -1.176772 1.365541 0.119210 4 6 0 -2.118189 0.706099 -0.656065 5 1 0 -2.684069 -1.240748 -1.416118 6 1 0 -2.683437 1.248014 -1.411878 7 6 0 0.738766 -0.694087 -0.998529 8 1 0 0.459883 -1.342054 -1.812794 9 6 0 0.741134 0.695102 -0.997243 10 1 0 0.460371 1.346903 -1.807611 11 1 0 -1.073763 2.445749 0.026519 12 1 0 -1.074260 -2.443707 0.018401 13 6 0 -0.729505 0.777724 1.441945 14 1 0 0.253851 1.181080 1.707632 15 1 0 -1.418141 1.139682 2.218080 16 6 0 -0.730460 -0.780428 1.439361 17 1 0 0.251820 -1.185798 1.705680 18 1 0 -1.421299 -1.144173 2.212631 19 8 0 1.824041 1.146648 -0.247042 20 8 0 1.822114 -1.149389 -0.250140 21 6 0 2.432411 -0.002779 0.334526 22 1 0 2.266751 -0.003907 1.420585 23 1 0 3.508838 -0.003245 0.117821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386776 0.000000 3 C 2.401082 2.729101 0.000000 4 C 1.407773 2.400842 1.386427 0.000000 5 H 1.088283 2.151781 3.379633 2.165205 0.000000 6 H 2.165159 3.379424 2.151297 1.088316 2.488766 7 C 2.877487 2.313096 3.026664 3.199999 3.491277 8 H 2.896680 2.527210 3.707068 3.489901 3.170496 9 C 3.200549 3.024319 2.318258 2.879627 3.956638 10 H 3.488252 3.703317 2.528482 2.895800 4.091052 11 H 3.386315 3.811663 1.089060 2.140824 4.273704 12 H 2.140902 1.089081 3.811961 3.386144 2.469097 13 C 2.920623 2.559040 1.514994 2.516986 4.007877 14 H 3.843403 3.325633 2.145645 3.382194 4.924879 15 H 3.486548 3.279290 2.124742 2.989777 4.525087 16 C 2.516769 1.515237 2.558745 2.919993 3.490307 17 H 3.382677 2.145752 3.326724 3.843703 4.285800 18 H 2.987558 2.124693 3.277327 3.484046 3.843402 19 O 4.373745 3.928096 3.030995 3.987801 5.233493 20 O 3.986989 3.027438 3.931236 4.374197 4.655484 21 C 4.710188 3.862559 3.865859 4.710811 5.547584 22 H 4.903107 3.925259 3.927699 4.903497 5.838431 23 H 5.723464 4.878099 4.881447 5.724116 6.498960 6 7 8 9 10 6 H 0.000000 7 C 3.956525 0.000000 8 H 4.092633 1.077342 0.000000 9 C 3.493611 1.389191 2.212291 0.000000 10 H 3.170159 2.213088 2.688963 1.077204 0.000000 11 H 2.468725 3.767566 4.481361 2.721527 2.631551 12 H 4.273635 2.717053 2.630685 3.765542 4.478631 13 C 3.490463 3.205926 4.062195 2.849429 3.507048 14 H 4.285263 3.327867 4.336133 2.791052 3.525206 15 H 3.845687 4.285036 5.092537 3.898516 4.447239 16 C 4.007276 2.847699 3.508398 3.206216 4.060350 17 H 4.925276 2.791351 3.528082 3.329115 4.336044 18 H 4.522457 3.896153 4.447701 4.285130 5.090038 19 O 4.656659 2.265140 3.241318 1.392617 2.082084 20 O 5.234230 1.393208 2.081990 2.264691 3.242150 21 C 5.548541 2.263488 3.208662 2.262977 3.209258 22 H 5.839051 2.943331 3.938293 2.943130 3.938140 23 H 6.499992 3.065420 3.849132 3.064513 3.850110 11 12 13 14 15 11 H 0.000000 12 H 4.889463 0.000000 13 C 2.214554 3.538779 0.000000 14 H 2.487586 4.213841 1.095570 0.000000 15 H 2.574364 4.218711 1.098917 1.748665 0.000000 16 C 3.538671 2.214458 1.558155 2.210961 2.183147 17 H 4.214841 2.487516 2.210876 2.366879 2.908467 18 H 4.217512 2.573688 2.183169 2.909974 2.283864 19 O 3.187439 4.621824 3.083728 2.507476 4.072913 20 O 4.624680 3.183764 3.617690 3.423946 4.672388 21 C 4.287589 4.284251 3.439953 2.834266 4.436186 22 H 4.370729 4.368192 3.096604 2.353372 3.939826 23 H 5.196744 5.193316 4.508522 3.811177 5.476541 16 17 18 19 20 16 C 0.000000 17 H 1.095502 0.000000 18 H 1.098870 1.748731 0.000000 19 O 3.617050 3.424223 4.672267 0.000000 20 O 3.083210 2.508462 4.072468 2.296040 0.000000 21 C 3.439354 2.834533 4.436343 1.424612 1.424434 22 H 3.096226 2.353315 3.940718 2.073825 2.073922 23 H 4.508008 3.811547 5.476878 2.072178 2.072216 21 22 23 21 C 0.000000 22 H 1.098621 0.000000 23 H 1.098024 1.799993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108925 -0.706306 -0.725833 2 6 0 -1.192049 -1.364448 0.079981 3 6 0 -1.196255 1.364647 0.076277 4 6 0 -2.110191 0.701465 -0.728143 5 1 0 -2.647905 -1.248607 -1.500280 6 1 0 -2.650151 1.240154 -1.504473 7 6 0 0.758247 -0.696398 -0.969051 8 1 0 0.507772 -1.347433 -1.790075 9 6 0 0.759045 0.692789 -0.972403 10 1 0 0.505131 1.341526 -1.794010 11 1 0 -1.091357 2.444662 -0.016545 12 1 0 -1.086209 -2.444791 -0.008071 13 6 0 -0.793330 0.781817 1.415368 14 1 0 0.180035 1.187254 1.712782 15 1 0 -1.508216 1.145542 2.166541 16 6 0 -0.792486 -0.776335 1.418045 17 1 0 0.180671 -1.179618 1.718801 18 1 0 -1.508679 -1.138320 2.168744 19 8 0 1.815465 1.148164 -0.187553 20 8 0 1.816167 -1.147871 -0.182916 21 6 0 2.405083 0.001435 0.418155 22 1 0 2.202792 0.003751 1.497988 23 1 0 3.488223 0.001546 0.237974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100800 1.0125673 0.9484993 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 650.5047611366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001358 0.000212 -0.000322 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668516 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000078861 -0.000006513 0.000017291 2 6 -0.000098024 0.000032887 0.000031105 3 6 0.000087629 0.000019456 -0.000009941 4 6 -0.000076781 -0.000019064 -0.000027812 5 1 0.000003500 -0.000002123 -0.000004359 6 1 -0.000002816 -0.000003132 0.000002916 7 6 0.000147083 0.000000330 -0.000039994 8 1 -0.000033333 -0.000007445 0.000033525 9 6 -0.000123547 0.000021170 0.000048910 10 1 0.000029189 0.000009459 -0.000023026 11 1 -0.000024150 0.000004152 0.000007169 12 1 0.000028027 0.000005602 -0.000022633 13 6 -0.000007251 -0.000002899 0.000041461 14 1 0.000001979 0.000006732 -0.000026928 15 1 0.000006906 -0.000006063 -0.000000551 16 6 -0.000002021 -0.000011678 -0.000022269 17 1 0.000029364 -0.000010117 -0.000003992 18 1 -0.000000585 0.000002079 0.000002826 19 8 0.000036915 -0.000053521 -0.000000662 20 8 -0.000018976 0.000042831 0.000025449 21 6 -0.000039438 -0.000011322 -0.000036931 22 1 -0.000022522 -0.000000549 0.000015871 23 1 -0.000000006 -0.000010271 -0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147083 RMS 0.000037272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052431 RMS 0.000011276 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00076 0.00124 0.00216 0.00392 Eigenvalues --- 0.00509 0.01368 0.01411 0.01472 0.01492 Eigenvalues --- 0.01793 0.01982 0.02294 0.02353 0.02517 Eigenvalues --- 0.02902 0.03110 0.03313 0.03326 0.03728 Eigenvalues --- 0.04110 0.04285 0.04726 0.04997 0.05274 Eigenvalues --- 0.05287 0.05447 0.05467 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09337 0.11185 Eigenvalues --- 0.11770 0.12152 0.12715 0.15481 0.16199 Eigenvalues --- 0.16907 0.18890 0.23010 0.23908 0.25522 Eigenvalues --- 0.26022 0.27565 0.28226 0.29804 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33981 0.35160 Eigenvalues --- 0.35188 0.36041 0.36145 0.38801 0.38928 Eigenvalues --- 0.40717 0.40976 0.43198 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57263 0.55749 -0.17467 0.16788 0.15123 D67 R13 D56 D54 D3 1 -0.14467 -0.13130 -0.12111 0.11212 -0.10787 RFO step: Lambda0=1.567774972D-10 Lambda=-1.03940614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081126 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 -0.00005 0.00000 -0.00039 -0.00039 2.62024 R2 2.66031 0.00000 0.00000 -0.00004 -0.00004 2.66027 R3 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R4 4.37112 0.00000 0.00000 0.00572 0.00572 4.37684 R5 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R6 2.86338 -0.00002 0.00000 -0.00029 -0.00029 2.86309 R7 2.61997 0.00005 0.00000 0.00044 0.00045 2.62041 R8 4.38087 -0.00001 0.00000 -0.00631 -0.00631 4.37457 R9 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R10 2.86292 0.00001 0.00000 0.00028 0.00028 2.86321 R11 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R12 2.03588 -0.00001 0.00000 -0.00017 -0.00017 2.03571 R13 2.62519 0.00000 0.00000 0.00005 0.00005 2.62524 R14 2.63278 -0.00003 0.00000 -0.00072 -0.00072 2.63207 R15 2.03562 0.00002 0.00000 0.00016 0.00016 2.03578 R16 2.63166 0.00000 0.00000 0.00068 0.00068 2.63234 R17 2.07033 0.00000 0.00000 -0.00006 -0.00006 2.07026 R18 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07659 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R20 4.44723 0.00000 0.00000 -0.00251 -0.00251 4.44471 R21 2.07020 0.00001 0.00000 0.00010 0.00010 2.07030 R22 2.07656 0.00000 0.00000 0.00005 0.00005 2.07661 R23 4.44712 -0.00002 0.00000 -0.00201 -0.00201 4.44512 R24 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R25 2.69179 -0.00005 0.00000 0.00011 0.00011 2.69190 R26 2.07609 0.00001 0.00000 0.00007 0.00007 2.07616 R27 2.07496 0.00000 0.00000 -0.00002 -0.00002 2.07495 A1 2.06705 0.00003 0.00000 0.00045 0.00045 2.06749 A2 2.09955 -0.00001 0.00000 -0.00020 -0.00020 2.09935 A3 2.09058 -0.00001 0.00000 -0.00005 -0.00005 2.09053 A4 1.72831 0.00000 0.00000 -0.00121 -0.00121 1.72710 A5 2.08065 0.00000 0.00000 0.00024 0.00024 2.08089 A6 2.09818 0.00001 0.00000 0.00066 0.00065 2.09883 A7 1.73948 -0.00001 0.00000 -0.00032 -0.00032 1.73917 A8 1.63690 0.00000 0.00000 -0.00122 -0.00122 1.63568 A9 2.01616 0.00000 0.00000 0.00033 0.00033 2.01649 A10 1.72633 0.00000 0.00000 0.00125 0.00125 1.72757 A11 2.08106 0.00000 0.00000 -0.00029 -0.00029 2.08077 A12 2.09919 0.00000 0.00000 -0.00056 -0.00056 2.09863 A13 1.73920 0.00001 0.00000 0.00009 0.00009 1.73930 A14 1.63486 0.00000 0.00000 0.00121 0.00121 1.63607 A15 2.01665 0.00000 0.00000 -0.00028 -0.00028 2.01637 A16 2.06780 -0.00003 0.00000 -0.00049 -0.00049 2.06731 A17 2.09046 0.00001 0.00000 0.00010 0.00010 2.09056 A18 2.09922 0.00001 0.00000 0.00020 0.00020 2.09942 A19 1.54586 -0.00001 0.00000 -0.00216 -0.00215 1.54370 A20 1.86543 -0.00001 0.00000 -0.00141 -0.00141 1.86402 A21 1.86580 0.00000 0.00000 -0.00037 -0.00037 1.86543 A22 2.21754 0.00001 0.00000 0.00117 0.00117 2.21871 A23 1.99405 0.00000 0.00000 0.00063 0.00063 1.99468 A24 1.90178 0.00001 0.00000 0.00068 0.00068 1.90247 A25 1.86318 0.00001 0.00000 0.00141 0.00141 1.86459 A26 1.54247 0.00000 0.00000 0.00206 0.00206 1.54453 A27 1.86514 0.00002 0.00000 0.00049 0.00049 1.86563 A28 2.21924 0.00001 0.00000 -0.00093 -0.00093 2.21830 A29 1.90294 -0.00003 0.00000 -0.00078 -0.00078 1.90216 A30 1.99516 0.00001 0.00000 -0.00075 -0.00076 1.99440 A31 1.91121 -0.00001 0.00000 -0.00015 -0.00015 1.91106 A32 1.87952 0.00000 0.00000 -0.00011 -0.00011 1.87941 A33 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A34 1.84411 0.00000 0.00000 0.00017 0.00017 1.84428 A35 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A36 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A37 2.15646 -0.00001 0.00000 -0.00042 -0.00042 2.15604 A38 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A39 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A40 1.87922 0.00000 0.00000 0.00021 0.00021 1.87943 A41 1.94881 0.00000 0.00000 0.00009 0.00008 1.94890 A42 1.90735 0.00000 0.00000 -0.00009 -0.00009 1.90726 A43 1.84434 0.00000 0.00000 -0.00012 -0.00012 1.84423 A44 2.15607 0.00000 0.00000 -0.00012 -0.00012 2.15596 A45 1.86541 0.00001 0.00000 0.00013 0.00013 1.86554 A46 1.86563 0.00000 0.00000 -0.00015 -0.00015 1.86548 A47 1.87438 0.00001 0.00000 -0.00003 -0.00003 1.87435 A48 1.91771 0.00000 0.00000 0.00023 0.00023 1.91794 A49 1.91603 0.00000 0.00000 0.00015 0.00015 1.91618 A50 1.91806 0.00000 0.00000 -0.00022 -0.00022 1.91784 A51 1.91630 -0.00001 0.00000 -0.00019 -0.00019 1.91612 A52 1.92083 0.00000 0.00000 0.00006 0.00006 1.92088 A53 1.05385 0.00001 0.00000 0.00066 0.00066 1.05451 A54 1.82248 0.00000 0.00000 0.00063 0.00063 1.82311 A55 1.82284 0.00000 0.00000 0.00030 0.00030 1.82314 D1 -1.13897 -0.00001 0.00000 0.00015 0.00015 -1.13882 D2 -2.99729 0.00001 0.00000 0.00121 0.00121 -2.99608 D3 0.60256 -0.00001 0.00000 -0.00188 -0.00188 0.60067 D4 1.75910 -0.00001 0.00000 0.00104 0.00104 1.76014 D5 -0.09922 0.00001 0.00000 0.00209 0.00209 -0.09712 D6 -2.78255 0.00000 0.00000 -0.00099 -0.00099 -2.78355 D7 -0.00143 0.00001 0.00000 0.00180 0.00180 0.00037 D8 2.89930 0.00001 0.00000 0.00095 0.00095 2.90025 D9 -2.90079 0.00001 0.00000 0.00094 0.00094 -2.89985 D10 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00004 D11 -1.25585 0.00000 0.00000 -0.00036 -0.00036 -1.25621 D12 0.98669 0.00000 0.00000 -0.00019 -0.00019 0.98650 D13 3.02108 0.00001 0.00000 -0.00028 -0.00028 3.02080 D14 0.87158 -0.00001 0.00000 -0.00055 -0.00055 0.87103 D15 3.11412 -0.00001 0.00000 -0.00039 -0.00039 3.11373 D16 -1.13468 0.00000 0.00000 -0.00047 -0.00047 -1.13515 D17 2.90827 -0.00001 0.00000 -0.00054 -0.00054 2.90773 D18 -1.13237 -0.00001 0.00000 -0.00038 -0.00038 -1.13275 D19 0.90201 -0.00001 0.00000 -0.00046 -0.00046 0.90155 D20 -0.57127 0.00000 0.00000 0.00231 0.00231 -0.56895 D21 -2.75211 0.00000 0.00000 0.00226 0.00226 -2.74984 D22 1.53388 0.00000 0.00000 0.00229 0.00229 1.53617 D23 1.22184 0.00000 0.00000 0.00027 0.00027 1.22211 D24 -0.95900 0.00000 0.00000 0.00023 0.00023 -0.95877 D25 -2.95620 0.00000 0.00000 0.00025 0.00025 -2.95595 D26 3.01244 -0.00001 0.00000 -0.00064 -0.00064 3.01180 D27 0.83160 -0.00001 0.00000 -0.00069 -0.00069 0.83091 D28 -1.16559 -0.00001 0.00000 -0.00066 -0.00067 -1.16626 D29 1.13868 -0.00001 0.00000 0.00014 0.00014 1.13882 D30 -1.76080 0.00000 0.00000 0.00101 0.00101 -1.75980 D31 2.99554 0.00000 0.00000 0.00094 0.00094 2.99649 D32 0.09606 0.00001 0.00000 0.00181 0.00181 0.09787 D33 -0.59947 0.00000 0.00000 -0.00192 -0.00192 -0.60138 D34 2.78424 0.00000 0.00000 -0.00105 -0.00105 2.78319 D35 -0.98633 0.00000 0.00000 -0.00023 -0.00023 -0.98655 D36 1.25632 0.00000 0.00000 -0.00018 -0.00018 1.25614 D37 -3.02061 0.00001 0.00000 -0.00026 -0.00026 -3.02087 D38 -3.11352 -0.00001 0.00000 -0.00032 -0.00032 -3.11384 D39 -0.87087 0.00000 0.00000 -0.00028 -0.00028 -0.87114 D40 1.13538 0.00001 0.00000 -0.00035 -0.00035 1.13503 D41 1.13297 -0.00001 0.00000 -0.00032 -0.00032 1.13266 D42 -2.90756 0.00000 0.00000 -0.00027 -0.00027 -2.90783 D43 -0.90131 0.00001 0.00000 -0.00035 -0.00035 -0.90166 D44 2.74820 0.00000 0.00000 0.00231 0.00231 2.75051 D45 -1.53787 0.00000 0.00000 0.00238 0.00238 -1.53549 D46 0.56732 0.00000 0.00000 0.00235 0.00235 0.56966 D47 0.95847 0.00000 0.00000 0.00022 0.00022 0.95869 D48 2.95559 0.00000 0.00000 0.00028 0.00028 2.95587 D49 -1.22241 0.00000 0.00000 0.00025 0.00025 -1.22215 D50 -0.83088 -0.00001 0.00000 -0.00045 -0.00045 -0.83132 D51 1.16624 -0.00001 0.00000 -0.00038 -0.00038 1.16586 D52 -3.01176 -0.00001 0.00000 -0.00041 -0.00041 -3.01217 D53 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00001 D54 -1.76304 -0.00001 0.00000 -0.00340 -0.00339 -1.76643 D55 2.00891 0.00002 0.00000 0.00102 0.00102 2.00993 D56 1.76848 -0.00002 0.00000 -0.00341 -0.00341 1.76507 D57 0.00553 -0.00003 0.00000 -0.00690 -0.00690 -0.00138 D58 -2.50571 -0.00001 0.00000 -0.00249 -0.00249 -2.50820 D59 -2.01046 0.00001 0.00000 0.00093 0.00093 -2.00954 D60 2.50977 -0.00001 0.00000 -0.00257 -0.00257 2.50720 D61 -0.00147 0.00002 0.00000 0.00185 0.00185 0.00038 D62 -1.91132 -0.00001 0.00000 0.00050 0.00050 -1.91081 D63 2.69255 0.00001 0.00000 0.00295 0.00295 2.69550 D64 0.09882 -0.00002 0.00000 -0.00099 -0.00099 0.09782 D65 1.91126 -0.00001 0.00000 -0.00044 -0.00044 1.91081 D66 -0.09647 -0.00001 0.00000 -0.00196 -0.00196 -0.09843 D67 -2.69645 0.00001 0.00000 0.00190 0.00190 -2.69455 D68 -1.77181 0.00000 0.00000 0.00145 0.00145 -1.77036 D69 2.49159 -0.00001 0.00000 0.00155 0.00155 2.49315 D70 0.41982 -0.00001 0.00000 0.00141 0.00141 0.42123 D71 0.00207 0.00000 0.00000 -0.00241 -0.00241 -0.00034 D72 2.16222 0.00000 0.00000 -0.00241 -0.00241 2.15980 D73 -2.08689 0.00000 0.00000 -0.00256 -0.00256 -2.08946 D74 -2.15812 0.00001 0.00000 -0.00227 -0.00227 -2.16040 D75 0.00202 0.00000 0.00000 -0.00227 -0.00227 -0.00025 D76 2.03609 0.00000 0.00000 -0.00242 -0.00242 2.03367 D77 2.09130 0.00000 0.00000 -0.00251 -0.00251 2.08878 D78 -2.03174 0.00000 0.00000 -0.00251 -0.00251 -2.03426 D79 0.00233 0.00000 0.00000 -0.00266 -0.00266 -0.00033 D80 -0.45468 0.00001 0.00000 -0.00046 -0.00046 -0.45514 D81 1.26670 0.00000 0.00000 -0.00033 -0.00033 1.26636 D82 1.76871 0.00000 0.00000 0.00216 0.00216 1.77087 D83 -0.42297 0.00000 0.00000 0.00221 0.00221 -0.42076 D84 -2.49495 0.00000 0.00000 0.00235 0.00235 -2.49261 D85 0.45609 0.00000 0.00000 -0.00117 -0.00117 0.45492 D86 -1.26468 -0.00001 0.00000 -0.00186 -0.00186 -1.26654 D87 0.15588 0.00001 0.00000 0.00134 0.00134 0.15722 D88 -1.92986 0.00000 0.00000 0.00149 0.00149 -1.92837 D89 2.23856 0.00000 0.00000 0.00118 0.00118 2.23974 D90 -0.15678 0.00001 0.00000 -0.00021 -0.00021 -0.15699 D91 1.92874 0.00001 0.00000 -0.00007 -0.00007 1.92866 D92 -2.23929 0.00001 0.00000 -0.00026 -0.00026 -2.23955 D93 0.48348 0.00001 0.00000 -0.00049 -0.00049 0.48299 D94 1.57545 0.00001 0.00000 0.00035 0.00035 1.57580 D95 -1.57537 0.00000 0.00000 -0.00047 -0.00047 -1.57584 D96 -0.48340 0.00001 0.00000 0.00037 0.00037 -0.48303 D97 2.59537 0.00001 0.00000 -0.00013 -0.00013 2.59524 D98 -2.59585 0.00001 0.00000 0.00071 0.00071 -2.59514 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003386 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-5.196206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118835 -0.701578 -0.658303 2 6 0 -1.177320 -1.364114 0.114464 3 6 0 -1.174980 1.364920 0.118300 4 6 0 -2.117858 0.706171 -0.656210 5 1 0 -2.684651 -1.240564 -1.415767 6 1 0 -2.682934 1.248219 -1.412026 7 6 0 0.739597 -0.693491 -0.999144 8 1 0 0.458978 -1.342168 -1.812130 9 6 0 0.740108 0.695724 -0.996811 10 1 0 0.460991 1.347011 -1.808273 11 1 0 -1.072023 2.445179 0.025993 12 1 0 -1.075620 -2.444182 0.018672 13 6 0 -0.729196 0.777199 1.441750 14 1 0 0.253891 1.180547 1.708306 15 1 0 -1.418716 1.139362 2.216956 16 6 0 -0.730283 -0.780968 1.439447 17 1 0 0.252325 -1.186477 1.704564 18 1 0 -1.420066 -1.144434 2.213827 19 8 0 1.823760 1.147246 -0.247005 20 8 0 1.822399 -1.148685 -0.250606 21 6 0 2.432017 -0.001974 0.334705 22 1 0 2.265629 -0.003633 1.420687 23 1 0 3.508568 -0.002307 0.118656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386570 0.000000 3 C 2.400914 2.729037 0.000000 4 C 1.407752 2.400965 1.386663 0.000000 5 H 1.088303 2.151493 3.379499 2.165170 0.000000 6 H 2.165183 3.379546 2.151614 1.088294 2.488787 7 C 2.878693 2.316124 3.025118 3.200266 3.492612 8 H 2.895996 2.527789 3.704687 3.488829 3.170147 9 C 3.200094 3.025623 2.314921 2.878209 3.956477 10 H 3.489219 3.705560 2.527529 2.896270 4.092025 11 H 3.386171 3.811774 1.089073 2.140868 4.273633 12 H 2.140856 1.089067 3.811700 3.386215 2.468865 13 C 2.920292 2.558853 1.515143 2.516916 4.007565 14 H 3.843575 3.326258 2.145643 3.382479 4.925103 15 H 3.485161 3.278130 2.124768 2.988568 4.523640 16 C 2.516931 1.515085 2.558910 2.920399 3.490420 17 H 3.382406 2.145660 3.326118 3.843584 4.285466 18 H 2.988902 2.124738 3.278438 3.485508 3.844785 19 O 4.373942 3.929894 3.028741 3.987272 5.233871 20 O 3.987411 3.029521 3.929196 4.373858 4.656129 21 C 4.710177 3.864097 3.863374 4.710068 5.547842 22 H 4.902332 3.925688 3.925168 4.902273 5.837872 23 H 5.723662 4.879762 4.879030 5.723550 6.499515 6 7 8 9 10 6 H 0.000000 7 C 3.956567 0.000000 8 H 4.091674 1.077253 0.000000 9 C 3.492116 1.389217 2.212867 0.000000 10 H 3.170337 2.212681 2.689182 1.077289 0.000000 11 H 2.468936 3.766181 4.479582 2.718555 2.630710 12 H 4.273662 2.719538 2.630829 3.766575 4.480184 13 C 3.490414 3.205971 4.060937 2.848171 3.507689 14 H 4.285556 3.328395 4.335853 2.790900 3.526603 15 H 3.844426 4.284969 5.090899 3.896875 4.447346 16 C 4.007661 2.848671 3.507426 3.205936 4.061418 17 H 4.925102 2.791148 3.526199 3.328369 4.336142 18 H 4.523985 3.897522 4.447273 4.284943 5.091459 19 O 4.655938 2.264825 3.241824 1.392976 2.081971 20 O 5.233744 1.392829 2.081997 2.264955 3.241644 21 C 5.547682 2.263103 3.209035 2.263244 3.208903 22 H 5.837780 2.942833 3.937864 2.942892 3.937911 23 H 6.499346 3.065031 3.850086 3.065270 3.849862 11 12 13 14 15 11 H 0.000000 12 H 4.889368 0.000000 13 C 2.214510 3.538709 0.000000 14 H 2.487472 4.214395 1.095537 0.000000 15 H 2.574038 4.218051 1.098883 1.748724 0.000000 16 C 3.538737 2.214530 1.558170 2.210978 2.183146 17 H 4.214311 2.487468 2.210991 2.367027 2.909372 18 H 4.218183 2.574237 2.183135 2.909161 2.283798 19 O 3.185077 4.623348 3.083247 2.507755 4.072445 20 O 4.622774 3.185803 3.617145 3.423869 4.672135 21 C 4.285108 4.285765 3.438884 2.833614 4.435500 22 H 4.368269 4.368739 3.095016 2.352041 3.938893 23 H 5.194283 5.194953 4.507421 3.810387 5.475800 16 17 18 19 20 16 C 0.000000 17 H 1.095556 0.000000 18 H 1.098896 1.748716 0.000000 19 O 3.617355 3.424075 4.672247 0.000000 20 O 3.083452 2.507838 4.072717 2.295934 0.000000 21 C 3.439102 2.833834 4.435635 1.424454 1.424490 22 H 3.095172 2.352254 3.938889 2.073878 2.073842 23 H 4.507622 3.810574 5.475913 2.072139 2.072125 21 22 23 21 C 0.000000 22 H 1.098656 0.000000 23 H 1.098016 1.800051 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109688 -0.703346 -0.727125 2 6 0 -1.194517 -1.364539 0.077774 3 6 0 -1.193581 1.364498 0.078576 4 6 0 -2.109438 0.704405 -0.726605 5 1 0 -2.649331 -1.243468 -1.502663 6 1 0 -2.648901 1.245318 -1.501703 7 6 0 0.758626 -0.694200 -0.971182 8 1 0 0.505944 -1.343932 -1.792446 9 6 0 0.758411 0.695016 -0.970416 10 1 0 0.506572 1.345250 -1.791589 11 1 0 -1.088066 2.444705 -0.011430 12 1 0 -1.089135 -2.444663 -0.013296 13 6 0 -0.792503 0.778490 1.417004 14 1 0 0.180826 1.182632 1.716170 15 1 0 -1.507995 1.141175 2.168052 16 6 0 -0.792785 -0.779679 1.416442 17 1 0 0.180491 -1.184395 1.715076 18 1 0 -1.508175 -1.142622 2.167482 19 8 0 1.815893 1.147926 -0.184932 20 8 0 1.815725 -1.148008 -0.185960 21 6 0 2.404680 -0.000332 0.418311 22 1 0 2.201687 -0.000856 1.498051 23 1 0 3.487917 -0.000365 0.238767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100959 1.0126700 0.9486039 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 650.5223334805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001154 -0.000024 0.000273 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668938 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 -0.000024540 0.000010037 -0.000008295 2 6 0.000035865 -0.000004813 -0.000006237 3 6 -0.000016967 -0.000011004 0.000001243 4 6 0.000019921 -0.000002260 0.000008987 5 1 -0.000000249 0.000001347 0.000000189 6 1 0.000001387 0.000000133 -0.000001886 7 6 -0.000044303 -0.000020684 0.000018843 8 1 0.000010124 -0.000000565 -0.000009523 9 6 0.000033033 0.000013476 -0.000006050 10 1 -0.000005927 -0.000001662 0.000005134 11 1 0.000004974 -0.000001010 -0.000004726 12 1 -0.000009964 -0.000001720 0.000002273 13 6 -0.000001477 0.000004115 -0.000001497 14 1 0.000010563 0.000002262 -0.000005246 15 1 -0.000000001 0.000000268 0.000000945 16 6 -0.000003747 0.000000291 0.000018156 17 1 0.000002894 -0.000001733 -0.000014756 18 1 0.000004314 0.000001025 0.000001543 19 8 0.000000150 -0.000017887 0.000012565 20 8 0.000012680 0.000021897 0.000000844 21 6 -0.000017916 0.000004744 -0.000012065 22 1 -0.000010379 0.000000807 -0.000000169 23 1 -0.000000433 0.000002935 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044303 RMS 0.000012024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019918 RMS 0.000003812 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00090 0.00129 0.00220 0.00482 Eigenvalues --- 0.00512 0.01369 0.01408 0.01471 0.01492 Eigenvalues --- 0.01791 0.01989 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03114 0.03311 0.03336 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05459 0.06148 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09344 0.11188 Eigenvalues --- 0.11770 0.12156 0.12718 0.15487 0.16203 Eigenvalues --- 0.16908 0.18901 0.23024 0.23913 0.25532 Eigenvalues --- 0.26021 0.27569 0.28228 0.29805 0.30384 Eigenvalues --- 0.30980 0.32066 0.33292 0.33987 0.35160 Eigenvalues --- 0.35188 0.36042 0.36146 0.38805 0.38928 Eigenvalues --- 0.40741 0.40979 0.43198 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56646 0.56336 -0.17254 0.17079 0.14975 D67 R13 D56 D54 D3 1 -0.14819 -0.13121 -0.11709 0.11480 -0.10647 RFO step: Lambda0=4.042765001D-09 Lambda=-1.21821893D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040935 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62024 0.00002 0.00000 0.00006 0.00006 2.62030 R2 2.66027 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 4.37684 -0.00001 0.00000 -0.00070 -0.00070 4.37614 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R6 2.86309 0.00001 0.00000 0.00006 0.00006 2.86316 R7 2.62041 -0.00001 0.00000 -0.00012 -0.00012 2.62029 R8 4.37457 0.00000 0.00000 0.00116 0.00116 4.37573 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86321 0.00000 0.00000 -0.00004 -0.00004 2.86317 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.03571 0.00000 0.00000 0.00003 0.00003 2.03575 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63207 0.00000 0.00000 0.00012 0.00012 2.63219 R15 2.03578 0.00000 0.00000 -0.00003 -0.00003 2.03575 R16 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R18 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R19 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R20 4.44471 -0.00001 0.00000 -0.00321 -0.00321 4.44150 R21 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07028 R22 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R23 4.44512 0.00000 0.00000 -0.00392 -0.00392 4.44119 R24 2.69183 -0.00002 0.00000 -0.00006 -0.00006 2.69176 R25 2.69190 -0.00001 0.00000 -0.00011 -0.00011 2.69179 R26 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07492 A1 2.06749 -0.00001 0.00000 -0.00007 -0.00007 2.06742 A2 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A4 1.72710 0.00000 0.00000 0.00022 0.00022 1.72732 A5 2.08089 0.00000 0.00000 -0.00009 -0.00009 2.08081 A6 2.09883 0.00000 0.00000 -0.00002 -0.00002 2.09881 A7 1.73917 0.00000 0.00000 0.00015 0.00015 1.73932 A8 1.63568 0.00000 0.00000 -0.00001 -0.00001 1.63566 A9 2.01649 0.00000 0.00000 -0.00006 -0.00006 2.01643 A10 1.72757 0.00000 0.00000 -0.00018 -0.00018 1.72739 A11 2.08077 0.00000 0.00000 0.00005 0.00005 2.08082 A12 2.09863 0.00000 0.00000 0.00012 0.00012 2.09875 A13 1.73930 0.00000 0.00000 -0.00007 -0.00007 1.73923 A14 1.63607 0.00000 0.00000 -0.00025 -0.00025 1.63582 A15 2.01637 0.00000 0.00000 0.00005 0.00005 2.01642 A16 2.06731 0.00001 0.00000 0.00010 0.00010 2.06741 A17 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A18 2.09942 0.00000 0.00000 -0.00003 -0.00003 2.09939 A19 1.54370 0.00000 0.00000 0.00043 0.00043 1.54413 A20 1.86402 0.00000 0.00000 0.00024 0.00024 1.86427 A21 1.86543 0.00001 0.00000 0.00013 0.00013 1.86556 A22 2.21871 0.00000 0.00000 -0.00016 -0.00016 2.21855 A23 1.99468 0.00000 0.00000 -0.00014 -0.00014 1.99454 A24 1.90247 -0.00001 0.00000 -0.00020 -0.00020 1.90227 A25 1.86459 0.00000 0.00000 -0.00027 -0.00027 1.86432 A26 1.54453 0.00000 0.00000 -0.00034 -0.00034 1.54419 A27 1.86563 0.00000 0.00000 -0.00011 -0.00011 1.86552 A28 2.21830 0.00000 0.00000 0.00020 0.00020 2.21851 A29 1.90216 0.00000 0.00000 0.00012 0.00012 1.90228 A30 1.99440 0.00000 0.00000 0.00012 0.00012 1.99452 A31 1.91106 0.00000 0.00000 -0.00004 -0.00004 1.91102 A32 1.87941 0.00000 0.00000 0.00002 0.00002 1.87944 A33 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A34 1.84428 0.00000 0.00000 0.00001 0.00001 1.84428 A35 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15604 0.00000 0.00000 -0.00038 -0.00038 2.15566 A38 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A39 1.91113 0.00000 0.00000 -0.00017 -0.00017 1.91097 A40 1.87943 0.00000 0.00000 0.00008 0.00008 1.87950 A41 1.94890 0.00000 0.00000 0.00003 0.00003 1.94892 A42 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A43 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A44 2.15596 0.00000 0.00000 -0.00012 -0.00012 2.15583 A45 1.86554 0.00000 0.00000 -0.00009 -0.00009 1.86545 A46 1.86548 0.00000 0.00000 -0.00002 -0.00002 1.86546 A47 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A48 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A49 1.91618 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.91784 0.00000 0.00000 0.00005 0.00005 1.91789 A51 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A52 1.92088 0.00000 0.00000 0.00002 0.00002 1.92090 A53 1.05451 0.00000 0.00000 0.00096 0.00096 1.05547 A54 1.82311 0.00000 0.00000 0.00078 0.00078 1.82389 A55 1.82314 0.00000 0.00000 0.00065 0.00065 1.82379 D1 -1.13882 0.00000 0.00000 0.00006 0.00006 -1.13876 D2 -2.99608 0.00000 0.00000 -0.00023 -0.00023 -2.99632 D3 0.60067 0.00000 0.00000 0.00018 0.00018 0.60085 D4 1.76014 0.00000 0.00000 -0.00008 -0.00008 1.76006 D5 -0.09712 0.00000 0.00000 -0.00037 -0.00037 -0.09749 D6 -2.78355 0.00000 0.00000 0.00004 0.00004 -2.78351 D7 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D8 2.90025 0.00000 0.00000 -0.00019 -0.00019 2.90006 D9 -2.89985 0.00000 0.00000 -0.00024 -0.00024 -2.90008 D10 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 -1.25621 0.00000 0.00000 -0.00006 -0.00006 -1.25626 D12 0.98650 0.00000 0.00000 -0.00002 -0.00002 0.98648 D13 3.02080 -0.00001 0.00000 -0.00006 -0.00006 3.02074 D14 0.87103 0.00000 0.00000 -0.00004 -0.00004 0.87099 D15 3.11373 0.00000 0.00000 0.00000 0.00000 3.11373 D16 -1.13515 -0.00001 0.00000 -0.00004 -0.00004 -1.13519 D17 2.90773 0.00000 0.00000 -0.00007 -0.00007 2.90766 D18 -1.13275 0.00000 0.00000 -0.00003 -0.00003 -1.13279 D19 0.90155 0.00000 0.00000 -0.00008 -0.00008 0.90147 D20 -0.56895 0.00000 0.00000 -0.00007 -0.00007 -0.56902 D21 -2.74984 0.00000 0.00000 0.00002 0.00002 -2.74982 D22 1.53617 0.00000 0.00000 0.00002 0.00002 1.53619 D23 1.22211 0.00000 0.00000 0.00018 0.00018 1.22229 D24 -0.95877 0.00000 0.00000 0.00027 0.00027 -0.95851 D25 -2.95595 0.00000 0.00000 0.00027 0.00027 -2.95568 D26 3.01180 0.00000 0.00000 0.00034 0.00034 3.01214 D27 0.83091 0.00000 0.00000 0.00043 0.00043 0.83134 D28 -1.16626 0.00000 0.00000 0.00042 0.00042 -1.16583 D29 1.13882 0.00000 0.00000 0.00005 0.00005 1.13887 D30 -1.75980 0.00000 0.00000 -0.00013 -0.00013 -1.75993 D31 2.99649 0.00000 0.00000 -0.00013 -0.00013 2.99636 D32 0.09787 0.00000 0.00000 -0.00031 -0.00031 0.09756 D33 -0.60138 0.00000 0.00000 0.00042 0.00042 -0.60096 D34 2.78319 0.00000 0.00000 0.00024 0.00024 2.78343 D35 -0.98655 0.00000 0.00000 0.00002 0.00002 -0.98653 D36 1.25614 0.00000 0.00000 0.00006 0.00006 1.25620 D37 -3.02087 0.00000 0.00000 0.00007 0.00007 -3.02080 D38 -3.11384 0.00000 0.00000 0.00004 0.00004 -3.11380 D39 -0.87114 0.00000 0.00000 0.00008 0.00008 -0.87107 D40 1.13503 0.00000 0.00000 0.00008 0.00008 1.13512 D41 1.13266 0.00000 0.00000 0.00006 0.00006 1.13272 D42 -2.90783 0.00000 0.00000 0.00009 0.00009 -2.90774 D43 -0.90166 0.00000 0.00000 0.00010 0.00010 -0.90156 D44 2.75051 0.00000 0.00000 -0.00032 -0.00032 2.75019 D45 -1.53549 0.00000 0.00000 -0.00031 -0.00031 -1.53581 D46 0.56966 0.00000 0.00000 -0.00030 -0.00030 0.56936 D47 0.95869 0.00000 0.00000 0.00003 0.00003 0.95871 D48 2.95587 0.00000 0.00000 0.00003 0.00003 2.95590 D49 -1.22215 0.00000 0.00000 0.00004 0.00004 -1.22212 D50 -0.83132 0.00000 0.00000 0.00022 0.00022 -0.83111 D51 1.16586 0.00000 0.00000 0.00022 0.00022 1.16608 D52 -3.01217 0.00000 0.00000 0.00023 0.00023 -3.01194 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -1.76643 0.00000 0.00000 0.00058 0.00058 -1.76585 D55 2.00993 0.00000 0.00000 -0.00021 -0.00021 2.00972 D56 1.76507 0.00000 0.00000 0.00071 0.00071 1.76578 D57 -0.00138 0.00001 0.00000 0.00128 0.00128 -0.00009 D58 -2.50820 0.00000 0.00000 0.00050 0.00050 -2.50770 D59 -2.00954 -0.00001 0.00000 -0.00018 -0.00018 -2.00972 D60 2.50720 0.00000 0.00000 0.00040 0.00040 2.50760 D61 0.00038 -0.00001 0.00000 -0.00039 -0.00039 -0.00001 D62 -1.91081 0.00000 0.00000 0.00075 0.00075 -1.91006 D63 2.69550 0.00000 0.00000 0.00025 0.00025 2.69574 D64 0.09782 0.00000 0.00000 0.00101 0.00101 0.09883 D65 1.91081 0.00000 0.00000 -0.00070 -0.00070 1.91012 D66 -0.09843 0.00000 0.00000 -0.00039 -0.00039 -0.09882 D67 -2.69455 0.00000 0.00000 -0.00109 -0.00109 -2.69565 D68 -1.77036 0.00000 0.00000 -0.00077 -0.00077 -1.77113 D69 2.49315 0.00000 0.00000 -0.00078 -0.00078 2.49236 D70 0.42123 0.00000 0.00000 -0.00078 -0.00078 0.42045 D71 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00021 D72 2.15980 0.00000 0.00000 -0.00007 -0.00007 2.15973 D73 -2.08946 0.00000 0.00000 0.00001 0.00001 -2.08944 D74 -2.16040 0.00000 0.00000 0.00017 0.00017 -2.16023 D75 -0.00025 0.00000 0.00000 -0.00003 -0.00003 -0.00029 D76 2.03367 0.00000 0.00000 0.00005 0.00005 2.03372 D77 2.08878 0.00000 0.00000 0.00016 0.00016 2.08894 D78 -2.03426 0.00000 0.00000 -0.00004 -0.00004 -2.03430 D79 -0.00033 0.00000 0.00000 0.00004 0.00004 -0.00029 D80 -0.45514 0.00000 0.00000 0.00070 0.00070 -0.45444 D81 1.26636 0.00000 0.00000 0.00121 0.00121 1.26757 D82 1.77087 0.00000 0.00000 0.00058 0.00058 1.77146 D83 -0.42076 0.00000 0.00000 0.00069 0.00069 -0.42007 D84 -2.49261 0.00000 0.00000 0.00061 0.00061 -2.49199 D85 0.45492 0.00000 0.00000 -0.00064 -0.00064 0.45428 D86 -1.26654 0.00000 0.00000 -0.00137 -0.00137 -1.26791 D87 0.15722 0.00000 0.00000 0.00100 0.00100 0.15822 D88 -1.92837 0.00000 0.00000 0.00099 0.00099 -1.92738 D89 2.23974 0.00000 0.00000 0.00101 0.00101 2.24075 D90 -0.15699 0.00000 0.00000 -0.00124 -0.00124 -0.15823 D91 1.92866 0.00000 0.00000 -0.00129 -0.00129 1.92737 D92 -2.23955 0.00000 0.00000 -0.00121 -0.00121 -2.24076 D93 0.48299 0.00000 0.00000 -0.00062 -0.00062 0.48237 D94 1.57580 0.00000 0.00000 0.00060 0.00061 1.57640 D95 -1.57584 -0.00001 0.00000 -0.00058 -0.00058 -1.57642 D96 -0.48303 0.00000 0.00000 0.00064 0.00064 -0.48239 D97 2.59524 0.00000 0.00000 -0.00067 -0.00067 2.59457 D98 -2.59514 0.00000 0.00000 0.00056 0.00056 -2.59458 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-5.888856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118884 -0.701559 -0.658197 2 6 0 -1.177084 -1.364034 0.114335 3 6 0 -1.175172 1.365023 0.118415 4 6 0 -2.117902 0.706195 -0.656093 5 1 0 -2.684819 -1.240546 -1.415565 6 1 0 -2.683066 1.248230 -1.411860 7 6 0 0.739453 -0.693620 -0.999281 8 1 0 0.459135 -1.342224 -1.812451 9 6 0 0.740311 0.695596 -0.997155 10 1 0 0.460860 1.346994 -1.808389 11 1 0 -1.072162 2.445266 0.026008 12 1 0 -1.075576 -2.444134 0.018647 13 6 0 -0.728932 0.777280 1.441678 14 1 0 0.254211 1.180728 1.707919 15 1 0 -1.418234 1.139328 2.217136 16 6 0 -0.729862 -0.780897 1.439299 17 1 0 0.252866 -1.186344 1.704021 18 1 0 -1.419371 -1.144496 2.213846 19 8 0 1.823880 1.147097 -0.247359 20 8 0 1.822467 -1.148735 -0.250884 21 6 0 2.431486 -0.002083 0.335028 22 1 0 2.263928 -0.003645 1.420842 23 1 0 3.508247 -0.002420 0.120116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400934 2.729061 0.000000 4 C 1.407756 2.400947 1.386599 0.000000 5 H 1.088299 2.151536 3.379514 2.165177 0.000000 6 H 2.165176 3.379523 2.151540 1.088299 2.488779 7 C 2.878626 2.315753 3.025399 3.200271 3.492572 8 H 2.896366 2.527883 3.705184 3.489169 3.170537 9 C 3.200302 3.025540 2.315535 2.878509 3.956669 10 H 3.489211 3.705321 2.527745 2.896277 4.092062 11 H 3.386188 3.811768 1.089070 2.140841 4.273640 12 H 2.140835 1.089071 3.811765 3.386191 2.468856 13 C 2.920344 2.558888 1.515123 2.516930 4.007612 14 H 3.843578 3.326248 2.145606 3.382404 4.925100 15 H 3.485301 3.278224 2.124771 2.988744 4.523777 16 C 2.516975 1.515119 2.558908 2.920405 3.490470 17 H 3.382350 2.145561 3.326096 3.843486 4.285411 18 H 2.989004 2.124817 3.278438 3.485621 3.844894 19 O 4.373981 3.929680 3.029125 3.987368 5.233919 20 O 3.987495 3.029364 3.929530 4.373954 4.656237 21 C 4.709738 3.863340 3.863144 4.709661 5.547517 22 H 4.900870 3.924052 3.923898 4.900813 5.836542 23 H 5.723563 4.879176 4.878967 5.723477 6.499642 6 7 8 9 10 6 H 0.000000 7 C 3.956594 0.000000 8 H 4.091986 1.077271 0.000000 9 C 3.492405 1.389218 2.212799 0.000000 10 H 3.170372 2.212775 2.689222 1.077270 0.000000 11 H 2.468880 3.766400 4.479943 2.719056 2.630849 12 H 4.273631 2.719339 2.631057 3.766590 4.480106 13 C 3.490432 3.205929 4.061178 2.848378 3.507579 14 H 4.285460 3.328298 4.335930 2.790891 3.526296 15 H 3.844642 4.284934 5.091188 3.897164 4.447356 16 C 4.007676 2.848364 3.507518 3.205893 4.061184 17 H 4.924993 2.790589 3.525965 3.328011 4.335676 18 H 4.524136 3.897178 4.447353 4.284938 5.091283 19 O 4.656055 2.264863 3.241722 1.392900 2.081969 20 O 5.233845 1.392892 2.081972 2.264850 3.241676 21 C 5.547390 2.263091 3.209021 2.263083 3.208989 22 H 5.836449 2.942293 3.937418 2.942288 3.937412 23 H 6.499495 3.065458 3.850582 3.065452 3.850535 11 12 13 14 15 11 H 0.000000 12 H 4.889406 0.000000 13 C 2.214521 3.538741 0.000000 14 H 2.487397 4.214451 1.095548 0.000000 15 H 2.574156 4.218053 1.098887 1.748740 0.000000 16 C 3.538740 2.214527 1.558179 2.211002 2.183152 17 H 4.214263 2.487425 2.211011 2.367075 2.909401 18 H 4.218244 2.574131 2.183157 2.909210 2.283827 19 O 3.185441 4.623261 3.083255 2.507609 4.072482 20 O 4.623028 3.185806 3.617173 3.423847 4.672099 21 C 4.284922 4.285229 3.438070 2.832736 4.434580 22 H 4.367175 4.367428 3.093136 2.350343 3.936851 23 H 5.194244 5.194584 4.506456 3.809160 5.474605 16 17 18 19 20 16 C 0.000000 17 H 1.095545 0.000000 18 H 1.098886 1.748727 0.000000 19 O 3.617122 3.423582 4.672002 0.000000 20 O 3.083246 2.507333 4.072398 2.295835 0.000000 21 C 3.438035 2.832490 4.434429 1.424420 1.424432 22 H 3.093096 2.350179 3.936634 2.073823 2.073834 23 H 4.506422 3.808929 5.474437 2.072081 2.072085 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.097999 1.800061 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109704 -0.703744 -0.726725 2 6 0 -1.194170 -1.364537 0.078145 3 6 0 -1.193939 1.364524 0.078335 4 6 0 -2.109589 0.704012 -0.726628 5 1 0 -2.649422 -1.244159 -1.502000 6 1 0 -2.649201 1.244620 -1.501842 7 6 0 0.758520 -0.694538 -0.971051 8 1 0 0.506204 -1.344475 -1.792288 9 6 0 0.758520 0.694680 -0.970909 10 1 0 0.506271 1.344748 -1.792064 11 1 0 -1.088476 2.444697 -0.012102 12 1 0 -1.088876 -2.444710 -0.012495 13 6 0 -0.792331 0.778946 1.416770 14 1 0 0.181027 1.183376 1.715491 15 1 0 -1.507646 1.141678 2.167971 16 6 0 -0.792300 -0.779234 1.416617 17 1 0 0.181151 -1.183699 1.714978 18 1 0 -1.507379 -1.142150 2.167951 19 8 0 1.815882 1.147916 -0.185586 20 8 0 1.815887 -1.147919 -0.185832 21 6 0 2.404113 -0.000058 0.418661 22 1 0 2.199965 -0.000171 1.498195 23 1 0 3.487521 -0.000040 0.240253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100663 1.0127357 0.9486764 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 650.5329557379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000023 -0.000041 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000003990 -0.000003124 0.000005658 2 6 -0.000005291 0.000002586 -0.000000953 3 6 0.000000808 0.000000587 0.000002783 4 6 -0.000002558 0.000001211 -0.000001129 5 1 0.000000831 0.000000012 -0.000000652 6 1 0.000000747 -0.000000233 -0.000000385 7 6 0.000002372 0.000002725 -0.000004532 8 1 -0.000001603 0.000000291 0.000001357 9 6 -0.000005784 -0.000000269 -0.000002657 10 1 -0.000001451 0.000001186 0.000000462 11 1 -0.000000379 -0.000000046 -0.000001771 12 1 0.000001673 0.000000374 -0.000001610 13 6 0.000000252 -0.000000936 0.000002234 14 1 -0.000000421 0.000001141 -0.000001162 15 1 0.000001009 0.000000291 0.000001330 16 6 0.000001112 0.000000315 -0.000001917 17 1 0.000001002 -0.000000817 0.000002295 18 1 -0.000001681 -0.000000628 -0.000000084 19 8 -0.000000243 0.000006684 -0.000003614 20 8 0.000000076 -0.000008179 0.000002176 21 6 0.000006924 -0.000002216 0.000003031 22 1 -0.000001039 -0.000000557 -0.000000546 23 1 -0.000000346 -0.000000398 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008179 RMS 0.000002481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007350 RMS 0.000001091 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00088 0.00114 0.00219 0.00483 Eigenvalues --- 0.00514 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01989 0.02302 0.02350 0.02530 Eigenvalues --- 0.02899 0.03114 0.03309 0.03336 0.03731 Eigenvalues --- 0.04111 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06144 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09350 0.11188 Eigenvalues --- 0.11770 0.12156 0.12718 0.15487 0.16204 Eigenvalues --- 0.16908 0.18908 0.23043 0.23913 0.25532 Eigenvalues --- 0.26021 0.27571 0.28227 0.29805 0.30384 Eigenvalues --- 0.30980 0.32066 0.33294 0.33992 0.35160 Eigenvalues --- 0.35188 0.36042 0.36146 0.38805 0.38928 Eigenvalues --- 0.40741 0.40982 0.43198 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56629 0.56378 -0.17211 0.17043 0.15042 D67 R13 D56 D54 D3 1 -0.14884 -0.13107 -0.11716 0.11456 -0.10689 RFO step: Lambda0=7.699752294D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006874 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 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37614 0.00000 0.00000 -0.00019 -0.00019 4.37595 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00001 0.00001 2.62030 R8 4.37573 0.00000 0.00000 0.00011 0.00011 4.37584 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44150 0.00000 0.00000 -0.00035 -0.00035 4.44115 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44119 0.00000 0.00000 0.00002 0.00002 4.44122 R24 2.69176 0.00001 0.00000 0.00003 0.00003 2.69180 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72732 0.00000 0.00000 0.00002 0.00002 1.72734 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A6 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A7 1.73932 0.00000 0.00000 -0.00006 -0.00006 1.73926 A8 1.63566 0.00000 0.00000 0.00009 0.00009 1.63576 A9 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A10 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72735 A11 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A12 2.09875 0.00000 0.00000 0.00003 0.00003 2.09877 A13 1.73923 0.00000 0.00000 0.00000 0.00000 1.73923 A14 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63579 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54413 0.00000 0.00000 0.00001 0.00001 1.54414 A20 1.86427 0.00000 0.00000 0.00001 0.00001 1.86428 A21 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A22 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A23 1.99454 0.00000 0.00000 -0.00001 -0.00001 1.99453 A24 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A25 1.86432 0.00000 0.00000 -0.00001 -0.00001 1.86431 A26 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54415 A27 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A28 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A29 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A32 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15566 0.00000 0.00000 0.00004 0.00004 2.15570 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A40 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A41 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A44 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A51 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05547 0.00000 0.00000 0.00005 0.00005 1.05552 A54 1.82389 0.00000 0.00000 0.00006 0.00006 1.82396 A55 1.82379 0.00000 0.00000 0.00015 0.00015 1.82394 D1 -1.13876 0.00000 0.00000 -0.00005 -0.00005 -1.13881 D2 -2.99632 0.00000 0.00000 0.00001 0.00001 -2.99630 D3 0.60085 0.00000 0.00000 0.00007 0.00007 0.60092 D4 1.76006 0.00000 0.00000 -0.00010 -0.00010 1.75996 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D6 -2.78351 0.00000 0.00000 0.00001 0.00001 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D9 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -1.25626 0.00000 0.00000 0.00003 0.00003 -1.25623 D12 0.98648 0.00000 0.00000 0.00002 0.00002 0.98650 D13 3.02074 0.00000 0.00000 0.00004 0.00004 3.02078 D14 0.87099 0.00000 0.00000 0.00003 0.00003 0.87102 D15 3.11373 0.00000 0.00000 0.00002 0.00002 3.11375 D16 -1.13519 0.00000 0.00000 0.00004 0.00004 -1.13516 D17 2.90766 0.00000 0.00000 0.00004 0.00004 2.90770 D18 -1.13279 0.00000 0.00000 0.00003 0.00003 -1.13276 D19 0.90147 0.00000 0.00000 0.00005 0.00005 0.90152 D20 -0.56902 0.00000 0.00000 -0.00017 -0.00017 -0.56919 D21 -2.74982 0.00000 0.00000 -0.00020 -0.00020 -2.75002 D22 1.53619 0.00000 0.00000 -0.00020 -0.00020 1.53599 D23 1.22229 0.00000 0.00000 -0.00010 -0.00010 1.22219 D24 -0.95851 0.00000 0.00000 -0.00013 -0.00013 -0.95863 D25 -2.95568 0.00000 0.00000 -0.00013 -0.00013 -2.95581 D26 3.01214 0.00000 0.00000 -0.00012 -0.00012 3.01202 D27 0.83134 0.00000 0.00000 -0.00015 -0.00015 0.83119 D28 -1.16583 0.00000 0.00000 -0.00015 -0.00015 -1.16598 D29 1.13887 0.00000 0.00000 -0.00003 -0.00003 1.13884 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75992 D31 2.99636 0.00000 0.00000 -0.00005 -0.00005 2.99631 D32 0.09756 0.00000 0.00000 -0.00002 -0.00002 0.09755 D33 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D34 2.78343 0.00000 0.00000 0.00006 0.00006 2.78349 D35 -0.98653 0.00000 0.00000 0.00000 0.00000 -0.98653 D36 1.25620 0.00000 0.00000 0.00001 0.00001 1.25621 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02081 D38 -3.11380 0.00000 0.00000 0.00003 0.00003 -3.11377 D39 -0.87107 0.00000 0.00000 0.00003 0.00003 -0.87103 D40 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D41 1.13272 0.00000 0.00000 0.00002 0.00002 1.13273 D42 -2.90774 0.00000 0.00000 0.00002 0.00002 -2.90772 D43 -0.90156 0.00000 0.00000 0.00001 0.00001 -0.90155 D44 2.75019 0.00000 0.00000 -0.00014 -0.00014 2.75005 D45 -1.53581 0.00000 0.00000 -0.00015 -0.00015 -1.53596 D46 0.56936 0.00000 0.00000 -0.00013 -0.00013 0.56923 D47 0.95871 0.00000 0.00000 -0.00008 -0.00008 0.95863 D48 2.95590 0.00000 0.00000 -0.00009 -0.00009 2.95581 D49 -1.22212 0.00000 0.00000 -0.00007 -0.00007 -1.22219 D50 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D51 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D52 -3.01194 0.00000 0.00000 -0.00006 -0.00006 -3.01200 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76580 D55 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76578 0.00000 0.00000 0.00001 0.00001 1.76579 D57 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D58 -2.50770 0.00000 0.00000 0.00006 0.00006 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00001 -0.00001 -2.00973 D60 2.50760 0.00000 0.00000 0.00005 0.00005 2.50765 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D62 -1.91006 0.00000 0.00000 0.00003 0.00003 -1.91003 D63 2.69574 0.00000 0.00000 0.00003 0.00003 2.69577 D64 0.09883 0.00000 0.00000 0.00005 0.00005 0.09889 D65 1.91012 0.00000 0.00000 -0.00010 -0.00010 1.91002 D66 -0.09882 0.00000 0.00000 -0.00010 -0.00010 -0.09892 D67 -2.69565 0.00000 0.00000 -0.00013 -0.00013 -2.69577 D68 -1.77113 0.00000 0.00000 -0.00010 -0.00010 -1.77123 D69 2.49236 0.00000 0.00000 -0.00012 -0.00012 2.49224 D70 0.42045 0.00000 0.00000 -0.00013 -0.00013 0.42032 D71 -0.00021 0.00000 0.00000 0.00019 0.00019 -0.00002 D72 2.15973 0.00000 0.00000 0.00024 0.00024 2.15997 D73 -2.08944 0.00000 0.00000 0.00024 0.00024 -2.08920 D74 -2.16023 0.00000 0.00000 0.00022 0.00022 -2.16001 D75 -0.00029 0.00000 0.00000 0.00027 0.00027 -0.00002 D76 2.03372 0.00000 0.00000 0.00027 0.00027 2.03399 D77 2.08894 0.00000 0.00000 0.00022 0.00022 2.08916 D78 -2.03430 0.00000 0.00000 0.00027 0.00027 -2.03403 D79 -0.00029 0.00000 0.00000 0.00027 0.00027 -0.00002 D80 -0.45444 0.00000 0.00000 0.00002 0.00002 -0.45442 D81 1.26757 0.00000 0.00000 0.00017 0.00017 1.26775 D82 1.77146 0.00000 0.00000 -0.00018 -0.00018 1.77128 D83 -0.42007 0.00000 0.00000 -0.00021 -0.00021 -0.42028 D84 -2.49199 0.00000 0.00000 -0.00020 -0.00020 -2.49219 D85 0.45428 0.00000 0.00000 0.00012 0.00012 0.45440 D86 -1.26791 0.00000 0.00000 0.00012 0.00012 -1.26779 D87 0.15822 0.00000 0.00000 0.00013 0.00013 0.15836 D88 -1.92738 0.00000 0.00000 0.00015 0.00015 -1.92723 D89 2.24075 0.00000 0.00000 0.00014 0.00014 2.24088 D90 -0.15823 0.00000 0.00000 -0.00011 -0.00011 -0.15834 D91 1.92737 0.00000 0.00000 -0.00012 -0.00012 1.92725 D92 -2.24076 0.00000 0.00000 -0.00011 -0.00011 -2.24087 D93 0.48237 0.00000 0.00000 -0.00004 -0.00004 0.48233 D94 1.57640 0.00000 0.00000 0.00005 0.00005 1.57645 D95 -1.57642 0.00000 0.00000 -0.00003 -0.00003 -1.57645 D96 -0.48239 0.00000 0.00000 0.00006 0.00006 -0.48232 D97 2.59457 0.00000 0.00000 -0.00004 -0.00004 2.59453 D98 -2.59458 0.00000 0.00000 0.00005 0.00005 -2.59453 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.819894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3158 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3503 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4545 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2856 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9682 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2215 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.253 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6557 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7167 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5331 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9722 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2224 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2493 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6505 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7258 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5323 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4537 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.779 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2862 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4722 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8147 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1135 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2785 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9921 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8178 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4756 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8862 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.111 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9927 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2777 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4933 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6838 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7311 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6697 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6643 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5103 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7301 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4903 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6876 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6652 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2796 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6688 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5201 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8826 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8829 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3908 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7876 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8871 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7871 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4739 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.5014 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4954 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2463 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6762 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4263 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8441 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5858 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4833 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1614 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1626 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9786 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5211 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0756 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9041 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4038 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0417 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5964 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9039 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6507 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6024 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5529 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0174 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0322 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9183 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.348 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5828 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6324 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.7973 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2524 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8364 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6789 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5901 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4325 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4787 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.524 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9749 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0793 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4073 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9084 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0373 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8999 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6012 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6554 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5744 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9954 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6219 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9302 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3605 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0222 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.619 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8112 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5714 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0008 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.176 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1485 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1716 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0052 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6807 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1483 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.675 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4385 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4547 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6626 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4417 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6618 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4491 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4784 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8018 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0898 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0121 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7436 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7162 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7721 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0163 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5238 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6875 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5568 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0166 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0373 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6265 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.497 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0681 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.7806 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0281 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.646 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0655 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.4308 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3854 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0659 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.4304 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.3861 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6378 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3212 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3221 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6387 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6581 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118884 -0.701559 -0.658197 2 6 0 -1.177084 -1.364034 0.114335 3 6 0 -1.175172 1.365023 0.118415 4 6 0 -2.117902 0.706195 -0.656093 5 1 0 -2.684819 -1.240546 -1.415565 6 1 0 -2.683066 1.248230 -1.411860 7 6 0 0.739453 -0.693620 -0.999281 8 1 0 0.459135 -1.342224 -1.812451 9 6 0 0.740311 0.695596 -0.997155 10 1 0 0.460860 1.346994 -1.808389 11 1 0 -1.072162 2.445266 0.026008 12 1 0 -1.075576 -2.444134 0.018647 13 6 0 -0.728932 0.777280 1.441678 14 1 0 0.254211 1.180728 1.707919 15 1 0 -1.418234 1.139328 2.217136 16 6 0 -0.729862 -0.780897 1.439299 17 1 0 0.252866 -1.186344 1.704021 18 1 0 -1.419371 -1.144496 2.213846 19 8 0 1.823880 1.147097 -0.247359 20 8 0 1.822467 -1.148735 -0.250884 21 6 0 2.431486 -0.002083 0.335028 22 1 0 2.263928 -0.003645 1.420842 23 1 0 3.508247 -0.002420 0.120116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400934 2.729061 0.000000 4 C 1.407756 2.400947 1.386599 0.000000 5 H 1.088299 2.151536 3.379514 2.165177 0.000000 6 H 2.165176 3.379523 2.151540 1.088299 2.488779 7 C 2.878626 2.315753 3.025399 3.200271 3.492572 8 H 2.896366 2.527883 3.705184 3.489169 3.170537 9 C 3.200302 3.025540 2.315535 2.878509 3.956669 10 H 3.489211 3.705321 2.527745 2.896277 4.092062 11 H 3.386188 3.811768 1.089070 2.140841 4.273640 12 H 2.140835 1.089071 3.811765 3.386191 2.468856 13 C 2.920344 2.558888 1.515123 2.516930 4.007612 14 H 3.843578 3.326248 2.145606 3.382404 4.925100 15 H 3.485301 3.278224 2.124771 2.988744 4.523777 16 C 2.516975 1.515119 2.558908 2.920405 3.490470 17 H 3.382350 2.145561 3.326096 3.843486 4.285411 18 H 2.989004 2.124817 3.278438 3.485621 3.844894 19 O 4.373981 3.929680 3.029125 3.987368 5.233919 20 O 3.987495 3.029364 3.929530 4.373954 4.656237 21 C 4.709738 3.863340 3.863144 4.709661 5.547517 22 H 4.900870 3.924052 3.923898 4.900813 5.836542 23 H 5.723563 4.879176 4.878967 5.723477 6.499642 6 7 8 9 10 6 H 0.000000 7 C 3.956594 0.000000 8 H 4.091986 1.077271 0.000000 9 C 3.492405 1.389218 2.212799 0.000000 10 H 3.170372 2.212775 2.689222 1.077270 0.000000 11 H 2.468880 3.766400 4.479943 2.719056 2.630849 12 H 4.273631 2.719339 2.631057 3.766590 4.480106 13 C 3.490432 3.205929 4.061178 2.848378 3.507579 14 H 4.285460 3.328298 4.335930 2.790891 3.526296 15 H 3.844642 4.284934 5.091188 3.897164 4.447356 16 C 4.007676 2.848364 3.507518 3.205893 4.061184 17 H 4.924993 2.790589 3.525965 3.328011 4.335676 18 H 4.524136 3.897178 4.447353 4.284938 5.091283 19 O 4.656055 2.264863 3.241722 1.392900 2.081969 20 O 5.233845 1.392892 2.081972 2.264850 3.241676 21 C 5.547390 2.263091 3.209021 2.263083 3.208989 22 H 5.836449 2.942293 3.937418 2.942288 3.937412 23 H 6.499495 3.065458 3.850582 3.065452 3.850535 11 12 13 14 15 11 H 0.000000 12 H 4.889406 0.000000 13 C 2.214521 3.538741 0.000000 14 H 2.487397 4.214451 1.095548 0.000000 15 H 2.574156 4.218053 1.098887 1.748740 0.000000 16 C 3.538740 2.214527 1.558179 2.211002 2.183152 17 H 4.214263 2.487425 2.211011 2.367075 2.909401 18 H 4.218244 2.574131 2.183157 2.909210 2.283827 19 O 3.185441 4.623261 3.083255 2.507609 4.072482 20 O 4.623028 3.185806 3.617173 3.423847 4.672099 21 C 4.284922 4.285229 3.438070 2.832736 4.434580 22 H 4.367175 4.367428 3.093136 2.350343 3.936851 23 H 5.194244 5.194584 4.506456 3.809160 5.474605 16 17 18 19 20 16 C 0.000000 17 H 1.095545 0.000000 18 H 1.098886 1.748727 0.000000 19 O 3.617122 3.423582 4.672002 0.000000 20 O 3.083246 2.507333 4.072398 2.295835 0.000000 21 C 3.438035 2.832490 4.434429 1.424420 1.424432 22 H 3.093096 2.350179 3.936634 2.073823 2.073834 23 H 4.506422 3.808929 5.474437 2.072081 2.072085 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.097999 1.800061 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109704 -0.703744 -0.726725 2 6 0 -1.194170 -1.364537 0.078145 3 6 0 -1.193939 1.364524 0.078335 4 6 0 -2.109589 0.704012 -0.726628 5 1 0 -2.649422 -1.244159 -1.502000 6 1 0 -2.649201 1.244620 -1.501842 7 6 0 0.758520 -0.694538 -0.971051 8 1 0 0.506204 -1.344475 -1.792288 9 6 0 0.758520 0.694680 -0.970909 10 1 0 0.506271 1.344748 -1.792064 11 1 0 -1.088476 2.444697 -0.012102 12 1 0 -1.088876 -2.444710 -0.012495 13 6 0 -0.792331 0.778946 1.416770 14 1 0 0.181027 1.183376 1.715491 15 1 0 -1.507646 1.141678 2.167971 16 6 0 -0.792300 -0.779234 1.416617 17 1 0 0.181151 -1.183699 1.714978 18 1 0 -1.507379 -1.142150 2.167951 19 8 0 1.815882 1.147916 -0.185586 20 8 0 1.815887 -1.147919 -0.185832 21 6 0 2.404113 -0.000058 0.418661 22 1 0 2.199965 -0.000171 1.498195 23 1 0 3.487521 -0.000040 0.240253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100663 1.0127357 0.9486764 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16021 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13120 4.00623 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48934 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00005 0.00019 0.00041 -0.00110 7 3PX -0.00046 0.00000 0.00024 -0.00002 -0.00054 8 3PY -0.00018 0.00019 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00005 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 17 2S -0.00015 -0.00002 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00003 -0.00079 0.00147 0.00369 22 3PX -0.00004 -0.00012 -0.00019 0.00090 0.00076 23 3PY 0.00049 -0.00005 -0.00067 0.00036 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ 0.00001 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00078 0.00084 -0.00079 0.00149 -0.00368 37 3PX -0.00006 -0.00011 -0.00019 0.00090 -0.00076 38 3PY 0.00037 -0.00031 0.00067 -0.00037 0.00137 39 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 47 2S -0.00006 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00079 -0.00087 0.00019 0.00040 0.00110 52 3PX 0.00032 -0.00033 0.00024 -0.00002 0.00054 53 3PY -0.00027 -0.00001 -0.00025 0.00017 -0.00035 54 3PZ 0.00023 -0.00016 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70085 0.70356 66 2S 0.00026 0.00017 -0.00038 0.03454 0.03566 67 2PX 0.00026 0.00006 0.00006 0.00041 0.00036 68 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 69 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 70 3S -0.00218 -0.00060 0.00089 -0.00713 -0.01900 71 3PX -0.00111 -0.00003 0.00066 0.00005 -0.00024 72 3PY 0.00057 0.00029 0.00057 0.00048 -0.00480 73 3PZ -0.00096 0.00007 0.00080 -0.00080 -0.00265 74 4XX 0.00012 0.00001 0.00007 -0.00638 -0.00612 75 4YY 0.00014 -0.00006 -0.00003 -0.00644 -0.00591 76 4ZZ 0.00006 -0.00001 -0.00003 -0.00634 -0.00606 77 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 78 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 79 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 80 8 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 81 2S -0.00001 0.00012 0.00039 0.00139 0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.70322 -0.70119 83 2S -0.00006 0.00030 -0.00038 0.03466 -0.03555 84 2PX -0.00014 0.00023 0.00006 0.00041 -0.00036 85 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 86 2PZ -0.00011 0.00018 0.00002 0.00060 -0.00067 87 3S 0.00110 -0.00197 0.00089 -0.00719 0.01898 88 3PX 0.00076 -0.00081 0.00066 0.00005 0.00024 89 3PY 0.00019 -0.00061 -0.00057 -0.00046 -0.00480 90 3PZ 0.00072 -0.00064 0.00080 -0.00081 0.00264 91 4XX -0.00008 0.00010 0.00007 -0.00640 0.00610 92 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 93 4ZZ -0.00005 0.00004 -0.00003 -0.00636 0.00603 94 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 95 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 96 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 97 10 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 98 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 -0.00002 -0.00025 -0.00007 0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 106 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 107 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 108 3S 0.00047 0.00016 0.00051 -0.00023 -0.00029 109 3PX 0.00001 0.00012 0.00002 0.00054 -0.00141 110 3PY -0.00014 0.00014 0.00001 -0.00019 0.00084 111 3PZ -0.00038 0.00025 -0.00041 -0.00027 0.00056 112 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 116 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 117 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 118 14 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 119 2S 0.00016 -0.00042 0.00010 -0.00027 0.00023 120 15 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 121 2S 0.00010 -0.00008 0.00012 0.00049 -0.00082 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 123 2S 0.00000 -0.00006 -0.00005 -0.00012 -0.00029 124 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 125 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 126 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 127 3S -0.00021 0.00045 0.00051 -0.00023 0.00029 128 3PX 0.00008 0.00009 0.00001 0.00054 0.00141 129 3PY -0.00020 0.00000 -0.00001 0.00019 0.00084 130 3PZ 0.00045 -0.00010 -0.00041 -0.00027 -0.00056 131 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 132 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 133 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 135 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 136 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 137 17 H 1S 0.00010 0.00000 -0.00007 -0.00004 -0.00018 138 2S -0.00041 -0.00018 0.00010 -0.00027 -0.00023 139 18 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 140 2S -0.00012 0.00002 0.00012 0.00049 0.00083 141 19 O 1S -0.37639 0.91858 -0.00007 -0.00003 0.00014 142 2S -0.00970 0.02384 0.00001 0.00009 0.00035 143 2PX 0.00010 -0.00024 -0.00009 0.00008 -0.00006 144 2PY 0.00035 -0.00081 0.00000 -0.00004 -0.00003 145 2PZ 0.00005 -0.00008 -0.00006 0.00006 -0.00002 146 3S -0.00518 0.01214 0.00114 0.00001 -0.00352 147 3PX 0.00023 -0.00029 0.00053 -0.00028 0.00045 148 3PY 0.00006 -0.00039 0.00039 0.00072 0.00031 149 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 150 4XX 0.00314 -0.00760 -0.00010 -0.00015 0.00038 151 4YY 0.00311 -0.00770 -0.00050 -0.00004 0.00038 152 4ZZ 0.00314 -0.00760 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 154 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 155 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 156 20 O 1S 0.91858 0.37640 -0.00007 -0.00003 -0.00014 157 2S 0.02379 0.00982 0.00001 0.00009 -0.00035 158 2PX -0.00024 -0.00010 -0.00009 0.00008 0.00006 159 2PY 0.00082 0.00031 0.00000 0.00004 -0.00003 160 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 161 3S 0.01228 0.00483 0.00114 0.00000 0.00351 162 3PX -0.00037 -0.00004 0.00053 -0.00028 -0.00045 163 3PY 0.00032 0.00023 -0.00039 -0.00072 0.00031 164 3PZ -0.00014 -0.00005 0.00039 -0.00014 0.00008 165 4XX -0.00762 -0.00310 -0.00010 -0.00015 -0.00038 166 4YY -0.00767 -0.00319 -0.00050 -0.00004 -0.00038 167 4ZZ -0.00762 -0.00310 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 169 4XZ -0.00003 -0.00004 -0.00020 -0.00032 -0.00037 170 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00014 0.00032 0.04864 -0.00058 0.00000 173 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 174 2PY -0.00039 0.00016 0.00000 0.00000 0.00008 175 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 176 3S -0.00110 -0.00264 -0.01350 0.00274 0.00000 177 3PX 0.00016 0.00039 0.00060 -0.00136 0.00000 178 3PY 0.00105 -0.00044 0.00000 0.00000 0.00025 179 3PZ 0.00022 0.00054 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 182 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 184 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 185 4YZ 0.00015 -0.00006 0.00000 0.00000 0.00003 186 22 H 1S 0.00004 0.00010 -0.00007 -0.00013 0.00000 187 2S 0.00006 0.00015 0.00276 -0.00005 0.00000 188 23 H 1S 0.00007 0.00016 -0.00018 -0.00007 0.00000 189 2S 0.00005 0.00012 0.00240 0.00015 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 1 1 C 1S -0.01131 0.01253 -0.00068 -0.00057 0.70476 2 2S -0.00008 0.00020 -0.00022 -0.00022 0.03500 3 2PX -0.00001 -0.00013 -0.00005 -0.00008 0.00024 4 2PY -0.00014 0.00007 -0.00007 0.00004 -0.00013 5 2PZ 0.00012 -0.00017 -0.00010 -0.00007 -0.00002 6 3S -0.01061 0.00365 0.00052 0.00042 -0.00769 7 3PX -0.00397 0.00133 0.00034 0.00050 -0.00093 8 3PY -0.00109 -0.00039 -0.00003 -0.00006 0.00066 9 3PZ -0.00426 0.00126 0.00032 0.00030 -0.00043 10 4XX 0.00021 -0.00024 -0.00007 -0.00004 -0.00674 11 4YY 0.00029 -0.00022 -0.00002 -0.00003 -0.00679 12 4ZZ 0.00024 -0.00027 -0.00004 -0.00003 -0.00668 13 4XY -0.00009 0.00013 -0.00007 -0.00002 -0.00001 14 4XZ 0.00004 -0.00003 0.00005 0.00004 0.00011 15 4YZ -0.00009 0.00009 0.00000 0.00005 0.00001 16 2 C 1S -0.67551 0.72764 -0.01394 -0.01387 -0.01240 17 2S -0.03516 0.03648 -0.00083 -0.00073 -0.00084 18 2PX -0.00031 0.00012 -0.00001 0.00004 0.00019 19 2PY -0.00052 0.00013 -0.00005 0.00002 -0.00009 20 2PZ -0.00005 -0.00001 -0.00012 0.00008 0.00010 21 3S 0.02159 -0.01335 0.00284 0.00392 0.00252 22 3PX -0.00039 -0.00018 0.00061 0.00048 -0.00093 23 3PY 0.00661 -0.00137 0.00038 0.00097 0.00061 24 3PZ 0.00040 -0.00006 0.00167 0.00178 -0.00083 25 4XX 0.00572 -0.00662 -0.00001 0.00007 -0.00002 26 4YY 0.00562 -0.00642 0.00008 0.00004 0.00009 27 4ZZ 0.00577 -0.00656 -0.00013 -0.00010 0.00000 28 4XY 0.00004 -0.00010 -0.00003 -0.00007 0.00003 29 4XZ -0.00004 0.00016 -0.00004 -0.00002 -0.00008 30 4YZ 0.00003 -0.00004 -0.00006 -0.00003 0.00001 31 3 C 1S 0.72793 0.67520 -0.01404 0.01378 -0.01230 32 2S 0.03778 0.03376 -0.00083 0.00072 -0.00083 33 2PX 0.00032 0.00010 -0.00001 -0.00004 0.00019 34 2PY -0.00053 -0.00009 0.00005 0.00002 0.00009 35 2PZ 0.00005 -0.00001 -0.00012 -0.00008 0.00010 36 3S -0.02253 -0.01171 0.00287 -0.00390 0.00248 37 3PX 0.00037 -0.00021 0.00061 -0.00047 -0.00092 38 3PY 0.00670 0.00087 -0.00038 0.00097 -0.00060 39 3PZ -0.00041 -0.00003 0.00168 -0.00177 -0.00083 40 4XX -0.00620 -0.00618 -0.00001 -0.00007 -0.00002 41 4YY -0.00608 -0.00599 0.00008 -0.00004 0.00009 42 4ZZ -0.00624 -0.00611 -0.00013 0.00010 0.00000 43 4XY 0.00004 0.00009 0.00003 -0.00007 -0.00003 44 4XZ 0.00005 0.00016 -0.00004 0.00002 -0.00008 45 4YZ 0.00003 0.00003 0.00006 -0.00003 -0.00001 46 4 C 1S 0.01221 0.01165 -0.00068 0.00056 0.69882 47 2S 0.00009 0.00019 -0.00022 0.00022 0.03470 48 2PX 0.00000 -0.00013 -0.00005 0.00008 0.00024 49 2PY -0.00015 -0.00006 0.00007 0.00004 0.00014 50 2PZ -0.00013 -0.00016 -0.00011 0.00007 -0.00002 51 3S 0.01085 0.00285 0.00052 -0.00042 -0.00755 52 3PX 0.00406 0.00103 0.00034 -0.00050 -0.00091 53 3PY -0.00106 0.00047 0.00003 -0.00006 -0.00069 54 3PZ 0.00434 0.00093 0.00033 -0.00030 -0.00041 55 4XX -0.00023 -0.00022 -0.00007 0.00004 -0.00669 56 4YY -0.00031 -0.00020 -0.00002 0.00003 -0.00674 57 4ZZ -0.00026 -0.00025 -0.00004 0.00003 -0.00662 58 4XY -0.00010 -0.00012 0.00007 -0.00002 0.00000 59 4XZ -0.00004 -0.00003 0.00005 -0.00004 0.00011 60 4YZ -0.00009 -0.00009 0.00000 0.00005 -0.00001 61 5 H 1S -0.00007 -0.00007 0.00001 0.00001 -0.00031 62 2S -0.00112 0.00034 0.00026 0.00024 0.00135 63 6 H 1S 0.00006 -0.00007 0.00001 -0.00001 -0.00031 64 2S 0.00115 0.00026 0.00026 -0.00024 0.00134 65 7 C 1S 0.00019 -0.00011 0.00002 -0.00002 0.00002 66 2S 0.00125 -0.00063 -0.00013 -0.00039 -0.00005 67 2PX -0.00020 0.00011 0.00004 0.00004 0.00015 68 2PY -0.00009 -0.00004 -0.00016 0.00001 0.00000 69 2PZ 0.00006 -0.00003 -0.00015 -0.00021 0.00000 70 3S -0.00914 0.00280 0.00023 0.00368 -0.00015 71 3PX 0.00089 -0.00055 0.00033 0.00112 -0.00081 72 3PY -0.00200 -0.00051 0.00049 0.00201 0.00015 73 3PZ -0.00314 0.00078 0.00080 0.00242 -0.00039 74 4XX 0.00005 -0.00003 -0.00012 -0.00011 -0.00014 75 4YY 0.00025 -0.00017 -0.00008 -0.00005 -0.00006 76 4ZZ 0.00023 -0.00017 -0.00008 -0.00012 -0.00013 77 4XY 0.00005 0.00007 -0.00002 -0.00005 0.00006 78 4XZ 0.00003 -0.00007 0.00005 0.00009 -0.00008 79 4YZ -0.00004 -0.00005 -0.00006 0.00004 0.00006 80 8 H 1S 0.00021 -0.00015 0.00008 0.00014 -0.00011 81 2S -0.00040 -0.00026 0.00057 0.00118 -0.00007 82 9 C 1S -0.00020 -0.00010 0.00002 0.00002 0.00002 83 2S -0.00130 -0.00053 -0.00014 0.00039 -0.00005 84 2PX 0.00020 0.00009 0.00004 -0.00004 0.00014 85 2PY -0.00009 0.00005 0.00016 0.00001 0.00000 86 2PZ -0.00006 -0.00003 -0.00016 0.00021 -0.00001 87 3S 0.00933 0.00211 0.00025 -0.00368 -0.00014 88 3PX -0.00093 -0.00049 0.00034 -0.00111 -0.00079 89 3PY -0.00195 0.00066 -0.00050 0.00201 -0.00015 90 3PZ 0.00319 0.00055 0.00081 -0.00242 -0.00038 91 4XX -0.00005 -0.00003 -0.00012 0.00011 -0.00014 92 4YY -0.00026 -0.00015 -0.00008 0.00005 -0.00006 93 4ZZ -0.00024 -0.00015 -0.00008 0.00012 -0.00013 94 4XY 0.00005 -0.00007 0.00002 -0.00005 -0.00006 95 4XZ -0.00003 -0.00007 0.00005 -0.00009 -0.00008 96 4YZ -0.00004 0.00006 0.00005 0.00004 -0.00006 97 10 H 1S -0.00022 -0.00013 0.00008 -0.00014 -0.00011 98 2S 0.00038 -0.00029 0.00058 -0.00118 -0.00007 99 11 H 1S -0.00021 -0.00011 -0.00011 0.00006 -0.00004 100 2S 0.00031 0.00168 -0.00002 0.00006 0.00009 101 12 H 1S 0.00020 -0.00012 -0.00011 -0.00006 -0.00004 102 2S -0.00019 0.00170 -0.00002 -0.00006 0.00009 103 13 C 1S 0.01419 0.01332 0.70437 -0.69984 0.00037 104 2S 0.00036 0.00049 0.03542 -0.03591 -0.00015 105 2PX 0.00010 0.00003 0.00001 -0.00002 0.00010 106 2PY -0.00007 0.00000 0.00003 0.00003 0.00004 107 2PZ -0.00022 0.00006 -0.00014 0.00020 0.00004 108 3S 0.00764 0.00249 -0.01075 0.01969 0.00035 109 3PX -0.00215 -0.00030 -0.00002 0.00000 -0.00037 110 3PY -0.00036 0.00042 -0.00120 -0.00268 0.00002 111 3PZ -0.00307 -0.00116 0.00086 -0.00191 -0.00019 112 4XX -0.00016 -0.00023 -0.00630 0.00599 -0.00007 113 4YY -0.00022 -0.00024 -0.00666 0.00595 -0.00005 114 4ZZ -0.00020 -0.00032 -0.00639 0.00609 0.00000 115 4XY 0.00005 0.00003 0.00000 0.00000 -0.00001 116 4XZ -0.00008 -0.00006 -0.00003 0.00004 0.00004 117 4YZ 0.00016 0.00016 0.00006 0.00005 -0.00002 118 14 H 1S -0.00013 -0.00009 -0.00010 -0.00031 0.00001 119 2S 0.00060 0.00008 0.00221 -0.00211 0.00030 120 15 H 1S -0.00040 -0.00011 -0.00009 -0.00020 -0.00005 121 2S -0.00013 0.00014 0.00178 -0.00177 -0.00013 122 16 C 1S -0.01315 0.01434 0.69959 0.70461 0.00037 123 2S -0.00032 0.00052 0.03518 0.03615 -0.00015 124 2PX -0.00010 0.00004 0.00001 0.00002 0.00010 125 2PY -0.00007 0.00001 -0.00003 0.00003 -0.00004 126 2PZ 0.00023 0.00004 -0.00014 -0.00020 0.00004 127 3S -0.00744 0.00306 -0.01062 -0.01976 0.00034 128 3PX 0.00212 -0.00046 -0.00002 0.00000 -0.00037 129 3PY -0.00039 -0.00040 0.00121 -0.00267 -0.00002 130 3PZ 0.00298 -0.00139 0.00085 0.00192 -0.00019 131 4XX 0.00015 -0.00024 -0.00625 -0.00603 -0.00007 132 4YY 0.00020 -0.00026 -0.00662 -0.00600 -0.00005 133 4ZZ 0.00018 -0.00033 -0.00635 -0.00613 0.00000 134 4XY 0.00005 -0.00003 0.00000 0.00000 0.00001 135 4XZ 0.00007 -0.00006 -0.00003 -0.00004 0.00004 136 4YZ 0.00015 -0.00017 -0.00006 0.00005 0.00002 137 17 H 1S 0.00012 -0.00010 -0.00010 0.00031 0.00001 138 2S -0.00059 0.00012 0.00219 0.00212 0.00031 139 18 H 1S 0.00039 -0.00014 -0.00009 0.00020 -0.00005 140 2S 0.00014 0.00013 0.00177 0.00178 -0.00014 141 19 O 1S 0.00011 0.00003 0.00006 -0.00003 -0.00004 142 2S 0.00051 0.00012 0.00028 -0.00016 -0.00019 143 2PX -0.00008 -0.00003 -0.00001 -0.00002 0.00000 144 2PY -0.00003 0.00000 -0.00002 -0.00003 0.00001 145 2PZ 0.00002 -0.00003 0.00002 0.00001 0.00003 146 3S -0.00311 -0.00063 -0.00150 0.00145 0.00101 147 3PX 0.00132 0.00043 0.00023 -0.00052 -0.00029 148 3PY 0.00048 -0.00011 0.00044 -0.00020 -0.00015 149 3PZ 0.00022 0.00025 -0.00014 -0.00022 -0.00032 150 4XX 0.00012 0.00002 0.00016 0.00001 -0.00008 151 4YY 0.00032 0.00009 0.00011 -0.00007 -0.00011 152 4ZZ 0.00036 0.00012 0.00019 -0.00006 -0.00009 153 4XY -0.00006 -0.00001 -0.00004 0.00004 0.00004 154 4XZ -0.00002 -0.00002 0.00000 -0.00002 0.00005 155 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 156 20 O 1S -0.00010 0.00003 0.00006 0.00003 -0.00004 157 2S -0.00050 0.00016 0.00028 0.00016 -0.00019 158 2PX 0.00007 -0.00004 -0.00001 0.00002 0.00000 159 2PY -0.00003 0.00000 0.00002 -0.00003 -0.00001 160 2PZ -0.00002 -0.00002 0.00002 0.00000 0.00003 161 3S 0.00305 -0.00086 -0.00149 -0.00146 0.00103 162 3PX -0.00129 0.00053 0.00023 0.00053 -0.00029 163 3PY 0.00048 0.00008 -0.00044 -0.00020 0.00015 164 3PZ -0.00020 0.00027 -0.00015 0.00022 -0.00032 165 4XX -0.00012 0.00003 0.00016 -0.00001 -0.00008 166 4YY -0.00031 0.00011 0.00011 0.00007 -0.00012 167 4ZZ -0.00035 0.00014 0.00019 0.00006 -0.00009 168 4XY -0.00006 0.00001 0.00004 0.00004 -0.00004 169 4XZ 0.00002 -0.00002 0.00000 0.00002 0.00006 170 4YZ 0.00000 -0.00001 -0.00001 0.00004 -0.00004 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00001 0.00018 -0.00003 0.00000 -0.00008 173 2PX 0.00000 -0.00011 0.00002 0.00000 0.00000 174 2PY 0.00012 0.00000 0.00000 -0.00002 0.00000 175 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 176 3S -0.00003 -0.00087 0.00104 0.00000 0.00030 177 3PX 0.00002 0.00065 -0.00041 0.00000 0.00000 178 3PY -0.00024 0.00001 0.00000 0.00026 0.00000 179 3PZ -0.00001 -0.00018 0.00032 0.00000 -0.00006 180 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 181 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 182 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 183 4XY -0.00005 0.00000 0.00000 -0.00003 0.00000 184 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00000 185 4YZ 0.00004 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 0.00009 -0.00004 0.00000 0.00001 187 2S 0.00001 0.00032 -0.00076 0.00000 -0.00006 188 23 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 189 2S -0.00001 -0.00026 0.00013 0.00000 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 1 1 C 1S -0.69911 -0.00034 -0.00002 -0.09538 0.01854 2 2S -0.03543 0.00232 -0.00271 0.18221 -0.03476 3 2PX -0.00026 0.00108 -0.00075 0.03994 -0.00118 4 2PY -0.00029 0.00042 0.00050 0.02997 -0.00676 5 2PZ -0.00005 0.00015 -0.00009 0.03308 -0.00784 6 3S 0.01695 -0.00444 0.02195 0.11188 -0.03009 7 3PX 0.00239 -0.00291 0.00854 0.00064 -0.00202 8 3PY 0.00338 -0.00016 0.01026 0.00183 -0.00013 9 3PZ 0.00171 -0.00115 0.00564 -0.00174 -0.00222 10 4XX 0.00643 0.00025 -0.00018 -0.00440 0.00179 11 4YY 0.00608 0.00030 -0.00009 0.00298 -0.00056 12 4ZZ 0.00634 0.00041 -0.00045 -0.00337 0.00066 13 4XY 0.00012 0.00008 0.00026 -0.00028 0.00023 14 4XZ -0.00014 -0.00007 0.00015 0.00711 -0.00167 15 4YZ 0.00004 0.00005 0.00006 0.00046 -0.00014 16 2 C 1S 0.01200 -0.00188 0.00246 -0.09139 0.01323 17 2S 0.00074 0.00225 -0.00017 0.17062 -0.02628 18 2PX -0.00009 0.00154 -0.00109 -0.02431 0.01434 19 2PY 0.00010 0.00063 0.00058 0.04654 -0.00801 20 2PZ -0.00002 -0.00023 0.00070 0.00318 -0.01050 21 3S -0.00445 0.00685 -0.02163 0.13186 -0.01331 22 3PX 0.00093 0.00007 -0.00423 -0.00049 0.00160 23 3PY -0.00161 0.00219 -0.01160 0.01392 0.00134 24 3PZ 0.00060 -0.00034 -0.00365 0.00078 -0.00606 25 4XX 0.00009 0.00010 0.00015 -0.00551 0.00153 26 4YY 0.00006 -0.00028 0.00082 0.00087 -0.00027 27 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 28 4XY -0.00005 0.00001 -0.00005 -0.00343 0.00112 29 4XZ 0.00016 0.00007 -0.00012 0.00599 -0.00192 30 4YZ -0.00006 -0.00001 -0.00009 0.00073 -0.00092 31 3 C 1S -0.01210 -0.00188 -0.00246 -0.09140 0.01321 32 2S -0.00074 0.00225 0.00017 0.17063 -0.02625 33 2PX 0.00009 0.00154 0.00109 -0.02432 0.01434 34 2PY 0.00010 -0.00063 0.00058 -0.04654 0.00801 35 2PZ 0.00002 -0.00023 -0.00070 0.00317 -0.01051 36 3S 0.00447 0.00685 0.02164 0.13187 -0.01328 37 3PX -0.00093 0.00007 0.00423 -0.00049 0.00160 38 3PY -0.00162 -0.00219 -0.01160 -0.01393 -0.00134 39 3PZ -0.00061 -0.00034 0.00364 0.00078 -0.00607 40 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY -0.00005 -0.00001 -0.00005 0.00343 -0.00111 44 4XZ -0.00016 0.00007 0.00012 0.00599 -0.00192 45 4YZ -0.00006 0.00001 -0.00009 -0.00074 0.00092 46 4 C 1S 0.70505 -0.00034 0.00002 -0.09538 0.01853 47 2S 0.03572 0.00232 0.00271 0.18221 -0.03475 48 2PX 0.00026 0.00108 0.00075 0.03994 -0.00117 49 2PY -0.00029 -0.00042 0.00050 -0.02998 0.00677 50 2PZ 0.00005 0.00015 0.00009 0.03308 -0.00783 51 3S -0.01701 -0.00444 -0.02195 0.11188 -0.03009 52 3PX -0.00240 -0.00292 -0.00854 0.00063 -0.00202 53 3PY 0.00337 0.00016 0.01026 -0.00183 0.00014 54 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 55 4XX -0.00649 0.00025 0.00018 -0.00440 0.00179 56 4YY -0.00614 0.00030 0.00009 0.00298 -0.00056 57 4ZZ -0.00640 0.00041 0.00045 -0.00337 0.00066 58 4XY 0.00012 -0.00008 0.00026 0.00028 -0.00023 59 4XZ 0.00014 -0.00007 -0.00015 0.00711 -0.00167 60 4YZ 0.00004 -0.00005 0.00006 -0.00046 0.00014 61 5 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00830 62 2S -0.00074 -0.00043 0.00320 0.00181 -0.00145 63 6 H 1S -0.00025 0.00012 -0.00004 0.03708 -0.00829 64 2S 0.00075 -0.00043 -0.00320 0.00181 -0.00145 65 7 C 1S -0.00001 -0.05621 0.04408 -0.02570 -0.12240 66 2S -0.00003 0.10426 -0.08664 0.05206 0.24580 67 2PX -0.00007 0.05979 -0.06053 -0.01488 0.02205 68 2PY -0.00003 0.00911 0.04361 0.01419 0.06650 69 2PZ -0.00003 0.04383 -0.04454 0.00150 -0.00991 70 3S 0.00084 0.03495 0.00909 0.03217 0.17211 71 3PX 0.00159 -0.00366 0.01821 -0.00320 -0.00226 72 3PY 0.00011 -0.00021 0.01692 0.00195 0.01028 73 3PZ 0.00139 -0.00408 0.02569 -0.00106 -0.00590 74 4XX 0.00011 0.00382 -0.00644 -0.00140 -0.00970 75 4YY 0.00005 -0.00147 0.00861 0.00137 0.00604 76 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 77 4XY 0.00002 -0.00226 0.00613 -0.00011 -0.00065 78 4XZ 0.00007 0.01131 -0.01155 -0.00055 0.00474 79 4YZ -0.00005 -0.00084 0.00358 0.00100 0.00231 80 8 H 1S 0.00023 0.01251 -0.01447 0.01509 0.06813 81 2S 0.00031 -0.00346 0.00848 0.00255 0.01258 82 9 C 1S 0.00001 -0.05621 -0.04408 -0.02571 -0.12241 83 2S 0.00003 0.10426 0.08664 0.05207 0.24580 84 2PX 0.00007 0.05979 0.06053 -0.01488 0.02205 85 2PY -0.00003 -0.00912 0.04360 -0.01419 -0.06650 86 2PZ 0.00003 0.04382 0.04455 0.00150 -0.00992 87 3S -0.00084 0.03495 -0.00910 0.03217 0.17211 88 3PX -0.00159 -0.00366 -0.01821 -0.00320 -0.00226 89 3PY 0.00011 0.00021 0.01692 -0.00195 -0.01028 90 3PZ -0.00139 -0.00408 -0.02568 -0.00107 -0.00590 91 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 92 4YY -0.00005 -0.00147 -0.00861 0.00137 0.00604 93 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 94 4XY 0.00002 0.00226 0.00613 0.00011 0.00065 95 4XZ -0.00007 0.01131 0.01155 -0.00055 0.00474 96 4YZ -0.00005 0.00084 0.00358 -0.00099 -0.00231 97 10 H 1S -0.00023 0.01251 0.01447 0.01509 0.06814 98 2S -0.00031 -0.00346 -0.00847 0.00255 0.01258 99 11 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00454 100 2S 0.00013 0.00104 0.00364 0.00636 0.00024 101 12 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00455 102 2S -0.00012 0.00104 -0.00364 0.00635 0.00024 103 13 C 1S 0.00027 -0.00166 -0.00115 -0.08158 0.02465 104 2S -0.00014 0.00239 0.00198 0.15286 -0.04710 105 2PX 0.00008 0.00108 0.00111 -0.01409 0.00546 106 2PY -0.00003 0.00017 0.00083 -0.01819 0.00662 107 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 108 3S -0.00017 -0.00019 -0.00794 0.11365 -0.03488 109 3PX -0.00035 0.00161 0.00279 -0.00242 0.00123 110 3PY -0.00006 -0.00162 -0.00171 -0.00282 0.00328 111 3PZ -0.00004 -0.00105 0.00241 -0.00208 0.00027 112 4XX -0.00005 0.00007 0.00018 -0.00223 0.00040 113 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 114 4ZZ -0.00001 -0.00021 -0.00035 0.00107 0.00072 115 4XY 0.00004 0.00001 0.00000 -0.00006 -0.00006 116 4XZ 0.00002 -0.00030 -0.00037 0.00194 -0.00065 117 4YZ 0.00001 -0.00008 -0.00004 -0.00015 -0.00012 118 14 H 1S 0.00002 0.00209 0.00254 0.03706 -0.01329 119 2S 0.00033 0.00186 0.00187 0.00200 -0.00618 120 15 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01537 121 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 122 16 C 1S -0.00026 -0.00166 0.00115 -0.08158 0.02466 123 2S 0.00014 0.00239 -0.00198 0.15285 -0.04711 124 2PX -0.00007 0.00108 -0.00111 -0.01409 0.00546 125 2PY -0.00003 -0.00017 0.00083 0.01820 -0.00662 126 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00014 127 3S 0.00017 -0.00019 0.00794 0.11365 -0.03489 128 3PX 0.00035 0.00161 -0.00280 -0.00241 0.00123 129 3PY -0.00006 0.00162 -0.00171 0.00282 -0.00327 130 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00027 131 4XX 0.00005 0.00007 -0.00018 -0.00223 0.00040 132 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 133 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 134 4XY 0.00004 -0.00001 0.00000 0.00006 0.00006 135 4XZ -0.00002 -0.00030 0.00037 0.00194 -0.00065 136 4YZ 0.00001 0.00008 -0.00004 0.00015 0.00012 137 17 H 1S -0.00002 0.00209 -0.00254 0.03706 -0.01329 138 2S -0.00032 0.00186 -0.00187 0.00200 -0.00618 139 18 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01538 140 2S 0.00007 0.00121 -0.00136 0.00321 -0.00367 141 19 O 1S -0.00006 -0.13125 -0.15242 0.00883 0.01419 142 2S -0.00030 0.28411 0.33479 -0.02049 -0.03359 143 2PX 0.00002 -0.02241 -0.03039 -0.02009 -0.12267 144 2PY 0.00000 -0.08689 -0.06083 0.00854 0.03561 145 2PZ 0.00003 -0.00835 -0.01426 -0.01174 -0.10843 146 3S 0.00184 0.28832 0.35799 -0.02274 -0.03739 147 3PX -0.00052 -0.00923 -0.02341 -0.00987 -0.05543 148 3PY -0.00020 -0.05298 -0.03672 0.00479 0.01555 149 3PZ -0.00040 -0.00214 -0.01099 -0.00502 -0.04936 150 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 151 4YY -0.00019 0.00722 -0.00050 -0.00136 -0.00583 152 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00101 153 4XY 0.00004 0.00045 0.00198 0.00195 0.01122 154 4XZ 0.00005 0.00716 0.00771 0.00022 0.00388 155 4YZ 0.00003 -0.00191 -0.00021 0.00132 0.01023 156 20 O 1S 0.00006 -0.13125 0.15242 0.00883 0.01419 157 2S 0.00030 0.28412 -0.33479 -0.02049 -0.03360 158 2PX -0.00002 -0.02241 0.03039 -0.02008 -0.12267 159 2PY 0.00000 0.08690 -0.06083 -0.00854 -0.03559 160 2PZ -0.00003 -0.00833 0.01425 -0.01174 -0.10844 161 3S -0.00183 0.28833 -0.35799 -0.02274 -0.03739 162 3PX 0.00052 -0.00923 0.02341 -0.00987 -0.05543 163 3PY -0.00020 0.05298 -0.03672 -0.00479 -0.01554 164 3PZ 0.00040 -0.00213 0.01098 -0.00502 -0.04936 165 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 166 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 167 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 168 4XY 0.00004 -0.00045 0.00198 -0.00195 -0.01122 169 4XZ -0.00004 0.00716 -0.00771 0.00022 0.00388 170 4YZ 0.00003 0.00191 -0.00021 -0.00132 -0.01023 171 21 C 1S 0.00000 -0.08320 0.00000 0.01834 0.11738 172 2S 0.00000 0.16015 0.00000 -0.03864 -0.24499 173 2PX 0.00000 -0.06129 0.00000 0.00171 -0.01012 174 2PY -0.00002 0.00001 0.12749 0.00000 0.00000 175 2PZ 0.00000 -0.05993 0.00001 0.00672 -0.00417 176 3S 0.00000 0.02856 0.00000 -0.02224 -0.17824 177 3PX 0.00000 0.00866 0.00000 -0.00494 -0.00891 178 3PY 0.00011 0.00000 0.00620 0.00000 0.00000 179 3PZ 0.00000 0.01227 0.00000 -0.00136 -0.00931 180 4XX 0.00000 -0.00116 0.00000 0.00107 0.00503 181 4YY 0.00000 0.00726 0.00000 -0.00129 -0.00324 182 4ZZ 0.00000 -0.00224 0.00000 0.00059 0.00459 183 4XY 0.00000 0.00000 -0.01755 0.00000 0.00000 184 4XZ 0.00000 0.00959 0.00000 -0.00019 0.00357 185 4YZ -0.00001 0.00000 -0.01777 0.00000 0.00000 186 22 H 1S 0.00000 0.02534 0.00000 -0.00825 -0.07517 187 2S 0.00000 -0.00230 0.00000 0.00196 -0.01513 188 23 H 1S 0.00000 0.02455 0.00000 -0.01041 -0.07732 189 2S 0.00000 0.00139 0.00000 0.00001 -0.01628 16 17 18 19 20 O O O O O Eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 1 1 C 1S 0.10570 -0.06444 0.01274 -0.00727 -0.08066 2 2S -0.20536 0.12813 -0.02554 0.01531 0.16377 3 2PX -0.00705 0.04458 0.01059 0.00456 0.02123 4 2PY -0.05186 -0.07806 -0.00820 -0.00961 -0.10416 5 2PZ 0.01101 0.03742 -0.00022 -0.00673 -0.00048 6 3S -0.15234 0.07291 -0.02503 0.00480 0.12772 7 3PX 0.00249 -0.00658 0.00269 -0.00316 -0.00807 8 3PY -0.00493 -0.02229 -0.00068 -0.00245 -0.03748 9 3PZ 0.00882 -0.01008 -0.00274 -0.00497 -0.01708 10 4XX 0.00670 0.00004 0.00186 0.00029 -0.00146 11 4YY -0.00490 -0.00641 -0.00089 -0.00069 -0.00748 12 4ZZ 0.00601 0.00096 0.00004 -0.00053 -0.00057 13 4XY -0.00085 -0.00408 0.00012 -0.00033 -0.00109 14 4XZ -0.00472 0.00713 -0.00107 0.00002 0.00613 15 4YZ -0.00176 -0.00269 -0.00031 0.00080 0.00192 16 2 C 1S 0.00743 -0.12444 -0.00049 0.00483 -0.02265 17 2S -0.01410 0.24081 0.00018 -0.01122 0.04691 18 2PX 0.05829 -0.02710 0.01392 0.00122 -0.09493 19 2PY -0.01150 0.00554 0.00031 -0.00305 0.00530 20 2PZ 0.09022 0.00671 -0.00710 -0.04277 -0.13780 21 3S -0.01425 0.21043 0.00800 -0.00043 0.04358 22 3PX 0.00996 -0.00285 -0.00010 0.00202 -0.02376 23 3PY -0.00626 0.00250 0.00511 0.00313 -0.00097 24 3PZ 0.01542 -0.00011 -0.00379 -0.01691 -0.03504 25 4XX -0.00218 -0.00700 -0.00029 0.00204 0.00229 26 4YY -0.00061 -0.00073 0.00012 -0.00009 0.00081 27 4ZZ 0.00531 -0.00138 -0.00010 -0.00213 -0.00682 28 4XY 0.00503 -0.00333 0.00124 -0.00048 -0.00396 29 4XZ -0.00163 0.00666 -0.00099 -0.00147 0.00267 30 4YZ 0.00739 0.00133 -0.00059 -0.00148 -0.00523 31 3 C 1S 0.00746 0.12444 -0.00049 -0.00481 0.02264 32 2S -0.01417 -0.24080 0.00018 0.01119 -0.04690 33 2PX 0.05829 0.02710 0.01392 -0.00123 0.09492 34 2PY 0.01148 0.00553 -0.00032 -0.00308 0.00527 35 2PZ 0.09022 -0.00674 -0.00712 0.04278 0.13781 36 3S -0.01430 -0.21043 0.00800 0.00040 -0.04357 37 3PX 0.00996 0.00285 -0.00010 -0.00202 0.02376 38 3PY 0.00625 0.00250 -0.00512 0.00312 -0.00098 39 3PZ 0.01542 0.00010 -0.00379 0.01692 0.03504 40 4XX -0.00218 0.00700 -0.00029 -0.00204 -0.00229 41 4YY -0.00061 0.00073 0.00012 0.00009 -0.00081 42 4ZZ 0.00531 0.00138 -0.00010 0.00213 0.00682 43 4XY -0.00503 -0.00333 -0.00124 -0.00048 -0.00396 44 4XZ -0.00164 -0.00666 -0.00099 0.00147 -0.00268 45 4YZ -0.00739 0.00133 0.00059 -0.00148 -0.00523 46 4 C 1S 0.10572 0.06441 0.01274 0.00726 0.08066 47 2S -0.20539 -0.12806 -0.02553 -0.01529 -0.16378 48 2PX -0.00705 -0.04459 0.01059 -0.00458 -0.02125 49 2PY 0.05185 -0.07807 0.00820 -0.00963 -0.10415 50 2PZ 0.01100 -0.03743 -0.00022 0.00672 0.00047 51 3S -0.15236 -0.07286 -0.02503 -0.00478 -0.12773 52 3PX 0.00249 0.00657 0.00269 0.00315 0.00806 53 3PY 0.00493 -0.02229 0.00068 -0.00246 -0.03748 54 3PZ 0.00882 0.01008 -0.00274 0.00496 0.01708 55 4XX 0.00670 -0.00004 0.00186 -0.00029 0.00146 56 4YY -0.00490 0.00641 -0.00089 0.00069 0.00748 57 4ZZ 0.00601 -0.00096 0.00004 0.00053 0.00057 58 4XY 0.00085 -0.00408 -0.00012 -0.00034 -0.00109 59 4XZ -0.00472 -0.00713 -0.00107 -0.00002 -0.00613 60 4YZ 0.00176 -0.00269 0.00031 0.00080 0.00192 61 5 H 1S -0.06122 0.03837 -0.01005 0.00876 0.08123 62 2S -0.01269 0.00262 -0.00389 0.00344 0.02734 63 6 H 1S -0.06123 -0.03835 -0.01005 -0.00875 -0.08124 64 2S -0.01269 -0.00261 -0.00389 -0.00344 -0.02734 65 7 C 1S -0.00475 -0.01207 -0.07241 -0.09542 0.02250 66 2S 0.00928 0.02324 0.14729 0.19678 -0.04500 67 2PX 0.00302 -0.01226 -0.08531 0.03099 -0.01197 68 2PY 0.00303 -0.01515 0.15595 -0.13077 0.03062 69 2PZ 0.00727 0.00043 -0.08059 -0.01989 -0.00234 70 3S 0.00867 0.02695 0.12859 0.18873 -0.05484 71 3PX 0.00049 -0.00446 -0.02247 -0.00190 -0.00808 72 3PY -0.00014 0.00039 0.02897 -0.02718 0.00269 73 3PZ 0.00264 0.00237 -0.01968 -0.01220 -0.00727 74 4XX -0.00120 -0.00037 -0.01419 -0.00289 0.00136 75 4YY 0.00015 -0.00102 0.00714 -0.00733 0.00180 76 4ZZ 0.00048 -0.00010 -0.00463 0.00003 -0.00050 77 4XY -0.00019 0.00103 0.00809 -0.00478 0.00178 78 4XZ -0.00033 -0.00044 -0.00622 0.00762 -0.00190 79 4YZ 0.00006 0.00039 0.00772 0.00423 -0.00014 80 8 H 1S -0.00058 0.01420 0.05359 0.11567 -0.02284 81 2S -0.00151 0.00614 0.01636 0.04773 -0.01076 82 9 C 1S -0.00474 0.01206 -0.07242 0.09541 -0.02250 83 2S 0.00927 -0.02322 0.14730 -0.19676 0.04501 84 2PX 0.00303 0.01227 -0.08531 -0.03100 0.01198 85 2PY -0.00304 -0.01516 -0.15593 -0.13080 0.03060 86 2PZ 0.00727 -0.00044 -0.08062 0.01986 0.00234 87 3S 0.00866 -0.02694 0.12861 -0.18872 0.05485 88 3PX 0.00050 0.00446 -0.02247 0.00190 0.00808 89 3PY 0.00014 0.00038 -0.02897 -0.02719 0.00268 90 3PZ 0.00263 -0.00237 -0.01968 0.01219 0.00727 91 4XX -0.00120 0.00037 -0.01419 0.00289 -0.00136 92 4YY 0.00015 0.00102 0.00714 0.00733 -0.00180 93 4ZZ 0.00048 0.00010 -0.00463 -0.00003 0.00049 94 4XY 0.00019 0.00103 -0.00809 -0.00478 0.00178 95 4XZ -0.00033 0.00044 -0.00622 -0.00762 0.00190 96 4YZ -0.00006 0.00039 -0.00772 0.00423 -0.00014 97 10 H 1S -0.00059 -0.01419 0.05360 -0.11567 0.02284 98 2S -0.00151 -0.00614 0.01636 -0.04773 0.01076 99 11 H 1S -0.00150 -0.07839 0.00120 0.00006 -0.01615 100 2S -0.00162 -0.01907 0.00015 -0.00331 -0.00473 101 12 H 1S -0.00148 0.07839 0.00120 -0.00008 0.01615 102 2S -0.00162 0.01907 0.00015 0.00330 0.00473 103 13 C 1S -0.11130 0.06712 0.00650 -0.03432 -0.09318 104 2S 0.21417 -0.13012 -0.01235 0.06894 0.18931 105 2PX 0.00844 0.01551 0.00763 -0.00345 0.01268 106 2PY -0.03642 -0.06529 0.00103 0.03475 0.09507 107 2PZ 0.01722 0.04147 -0.00619 0.00551 0.02003 108 3S 0.18755 -0.10780 -0.01229 0.06570 0.17956 109 3PX 0.00519 0.00524 0.00451 0.00040 0.00931 110 3PY -0.00547 -0.01783 -0.00001 0.00860 0.03889 111 3PZ 0.00638 0.00269 -0.00014 0.00279 0.01636 112 4XX -0.00074 -0.00076 0.00011 0.00151 0.00477 113 4YY 0.00374 0.00741 -0.00015 -0.00368 -0.01016 114 4ZZ -0.00473 -0.00513 0.00047 0.00010 -0.00048 115 4XY 0.00066 0.00119 -0.00021 -0.00017 0.00150 116 4XZ -0.00196 -0.00236 -0.00017 -0.00002 -0.00246 117 4YZ 0.00143 0.00346 0.00009 0.00087 0.00254 118 14 H 1S 0.07057 -0.04276 -0.00107 0.03078 0.09334 119 2S 0.01290 -0.00874 -0.00181 0.01474 0.03179 120 15 H 1S 0.06841 -0.04375 -0.00808 0.03305 0.08667 121 2S 0.01612 -0.00724 -0.00284 0.01301 0.03160 122 16 C 1S -0.11131 -0.06709 0.00649 0.03431 0.09318 123 2S 0.21421 0.13007 -0.01233 -0.06893 -0.18931 124 2PX 0.00844 -0.01552 0.00762 0.00345 -0.01269 125 2PY 0.03640 -0.06529 -0.00104 0.03476 0.09508 126 2PZ 0.01721 -0.04148 -0.00619 -0.00549 -0.02001 127 3S 0.18759 0.10776 -0.01226 -0.06569 -0.17956 128 3PX 0.00519 -0.00524 0.00451 -0.00040 -0.00932 129 3PY 0.00546 -0.01783 0.00001 0.00860 0.03889 130 3PZ 0.00638 -0.00270 -0.00014 -0.00278 -0.01636 131 4XX -0.00074 0.00076 0.00011 -0.00151 -0.00477 132 4YY 0.00374 -0.00741 -0.00015 0.00368 0.01016 133 4ZZ -0.00473 0.00513 0.00047 -0.00010 0.00048 134 4XY -0.00066 0.00119 0.00021 -0.00017 0.00150 135 4XZ -0.00196 0.00236 -0.00017 0.00002 0.00246 136 4YZ -0.00143 0.00345 -0.00009 0.00087 0.00255 137 17 H 1S 0.07058 0.04274 -0.00106 -0.03077 -0.09335 138 2S 0.01290 0.00873 -0.00180 -0.01474 -0.03179 139 18 H 1S 0.06843 0.04373 -0.00807 -0.03304 -0.08668 140 2S 0.01613 0.00723 -0.00284 -0.01301 -0.03160 141 19 O 1S 0.00234 -0.00715 0.07106 -0.02547 0.00812 142 2S -0.00547 0.01658 -0.16574 0.05879 -0.01851 143 2PX -0.01378 0.01548 0.07316 0.18530 -0.05829 144 2PY 0.00428 -0.00677 -0.08876 -0.05657 0.01759 145 2PZ -0.00317 0.00675 0.06651 0.16880 -0.04083 146 3S -0.00823 0.02076 -0.22093 0.08043 -0.03085 147 3PX -0.00676 0.00714 0.02849 0.08559 -0.02717 148 3PY 0.00336 -0.00377 -0.04835 -0.02426 0.00915 149 3PZ -0.00012 0.00251 0.02631 0.07956 -0.01597 150 4XX 0.00056 -0.00102 -0.00023 -0.00599 0.00168 151 4YY -0.00086 0.00046 0.01010 0.00336 -0.00115 152 4ZZ 0.00012 -0.00029 0.00085 -0.00284 0.00068 153 4XY 0.00114 -0.00052 -0.00146 -0.00716 0.00216 154 4XZ -0.00032 -0.00003 0.00109 -0.00506 0.00057 155 4YZ 0.00038 -0.00035 -0.00257 -0.00696 0.00167 156 20 O 1S 0.00235 0.00715 0.07106 0.02548 -0.00811 157 2S -0.00547 -0.01658 -0.16573 -0.05881 0.01850 158 2PX -0.01378 -0.01549 0.07317 -0.18529 0.05829 159 2PY -0.00429 -0.00677 0.08875 -0.05653 0.01760 160 2PZ -0.00318 -0.00677 0.06654 -0.16881 0.04083 161 3S -0.00824 -0.02075 -0.22092 -0.08045 0.03083 162 3PX -0.00676 -0.00715 0.02850 -0.08560 0.02718 163 3PY -0.00336 -0.00377 0.04835 -0.02424 0.00915 164 3PZ -0.00012 -0.00252 0.02633 -0.07957 0.01597 165 4XX 0.00056 0.00102 -0.00023 0.00599 -0.00168 166 4YY -0.00086 -0.00046 0.01009 -0.00336 0.00115 167 4ZZ 0.00012 0.00029 0.00085 0.00283 -0.00068 168 4XY -0.00114 -0.00052 0.00146 -0.00716 0.00216 169 4XZ -0.00032 0.00003 0.00109 0.00506 -0.00057 170 4YZ -0.00038 -0.00035 0.00257 -0.00696 0.00167 171 21 C 1S 0.00912 0.00001 -0.12225 0.00000 0.00000 172 2S -0.01980 -0.00002 0.25807 0.00001 0.00001 173 2PX -0.00442 0.00000 0.06481 0.00000 0.00000 174 2PY 0.00000 0.01881 -0.00001 0.21591 -0.06311 175 2PZ 0.00607 0.00000 0.06778 0.00003 -0.00001 176 3S -0.01502 -0.00001 0.24382 0.00001 0.00000 177 3PX -0.00669 0.00000 0.02132 0.00000 0.00000 178 3PY 0.00000 0.00189 -0.00001 0.05678 -0.01520 179 3PZ -0.00182 0.00000 0.02827 0.00001 0.00000 180 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 181 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 182 4ZZ 0.00029 0.00000 0.00146 0.00000 0.00000 183 4XY 0.00000 -0.00129 0.00000 -0.01288 0.00323 184 4XZ -0.00007 0.00000 -0.00553 0.00000 0.00000 185 4YZ 0.00000 -0.00186 0.00000 -0.01405 0.00448 186 22 H 1S -0.00190 -0.00001 0.11587 0.00000 0.00000 187 2S 0.00654 0.00000 0.03555 0.00000 0.00000 188 23 H 1S -0.00771 -0.00001 0.11585 0.00000 0.00000 189 2S 0.00021 0.00000 0.03819 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 1 1 C 1S 0.05700 -0.00370 -0.00458 -0.00524 0.06954 2 2S -0.11519 0.00604 0.00983 0.00986 -0.14349 3 2PX 0.08937 -0.01931 -0.02768 -0.11647 0.06288 4 2PY -0.13463 0.00267 -0.00744 -0.12251 0.08209 5 2PZ 0.08848 -0.03278 -0.05976 -0.14406 0.07087 6 3S -0.10505 0.01671 0.01739 0.01926 -0.15379 7 3PX 0.02722 -0.00291 -0.00620 -0.03703 0.02734 8 3PY -0.02908 -0.00142 -0.00400 -0.03502 0.03357 9 3PZ 0.02889 -0.00949 -0.01936 -0.04669 0.03177 10 4XX 0.00702 -0.00040 0.00076 -0.00090 0.00320 11 4YY -0.00385 0.00038 0.00100 0.00204 0.00904 12 4ZZ 0.00294 -0.00007 -0.00049 0.00341 -0.00280 13 4XY -0.00455 0.00015 0.00021 -0.00210 -0.00786 14 4XZ 0.00046 -0.00054 -0.00003 0.00131 -0.00556 15 4YZ -0.00466 0.00026 0.00027 -0.00046 -0.00926 16 2 C 1S -0.10221 0.01243 0.00593 -0.00757 -0.06160 17 2S 0.20674 -0.02605 -0.01129 0.01797 0.12766 18 2PX 0.00354 0.00928 0.04264 0.01427 0.07384 19 2PY -0.07521 -0.01894 -0.04308 -0.19958 -0.11925 20 2PZ -0.00525 -0.00864 -0.02148 -0.01122 0.01965 21 3S 0.19340 -0.02642 -0.01501 0.01836 0.14637 22 3PX 0.00838 0.00956 0.01711 -0.00486 0.03066 23 3PY -0.03143 -0.00912 -0.02110 -0.08101 -0.04704 24 3PZ -0.00419 -0.00263 -0.00588 -0.01019 0.00077 25 4XX -0.00818 0.00096 0.00300 -0.00020 -0.00863 26 4YY 0.00404 -0.00063 0.00064 0.00238 0.01114 27 4ZZ -0.00854 0.00206 0.00006 0.00181 -0.00992 28 4XY -0.00041 0.00000 0.00187 0.00216 0.00005 29 4XZ -0.00002 -0.00128 0.00078 0.00152 -0.00499 30 4YZ 0.00150 0.00002 -0.00103 0.00081 0.00209 31 3 C 1S -0.10221 0.01243 0.00591 -0.00758 0.06160 32 2S 0.20674 -0.02605 -0.01126 0.01797 -0.12766 33 2PX 0.00355 0.00929 0.04268 0.01431 -0.07388 34 2PY 0.07521 0.01895 0.04310 0.19959 -0.11921 35 2PZ -0.00523 -0.00864 -0.02145 -0.01119 -0.01967 36 3S 0.19341 -0.02642 -0.01499 0.01836 -0.14638 37 3PX 0.00839 0.00957 0.01713 -0.00485 -0.03068 38 3PY 0.03143 0.00912 0.02111 0.08102 -0.04702 39 3PZ -0.00418 -0.00263 -0.00587 -0.01018 -0.00078 40 4XX -0.00818 0.00096 0.00299 -0.00020 0.00863 41 4YY 0.00404 -0.00063 0.00065 0.00238 -0.01114 42 4ZZ -0.00854 0.00206 0.00006 0.00181 0.00992 43 4XY 0.00041 0.00000 -0.00187 -0.00216 0.00004 44 4XZ -0.00002 -0.00128 0.00078 0.00152 0.00499 45 4YZ -0.00150 -0.00002 0.00103 -0.00081 0.00208 46 4 C 1S 0.05700 -0.00370 -0.00456 -0.00525 -0.06954 47 2S -0.11519 0.00603 0.00978 0.00987 0.14349 48 2PX 0.08939 -0.01931 -0.02767 -0.11645 -0.06288 49 2PY 0.13460 -0.00267 0.00743 0.12255 0.08213 50 2PZ 0.08850 -0.03278 -0.05974 -0.14404 -0.07087 51 3S -0.10505 0.01671 0.01736 0.01927 0.15380 52 3PX 0.02722 -0.00291 -0.00619 -0.03702 -0.02733 53 3PY 0.02907 0.00142 0.00399 0.03503 0.03359 54 3PZ 0.02889 -0.00949 -0.01935 -0.04668 -0.03176 55 4XX 0.00703 -0.00040 0.00076 -0.00090 -0.00320 56 4YY -0.00385 0.00038 0.00101 0.00204 -0.00904 57 4ZZ 0.00294 -0.00007 -0.00049 0.00341 0.00280 58 4XY 0.00455 -0.00015 -0.00020 0.00210 -0.00786 59 4XZ 0.00046 -0.00055 -0.00003 0.00131 0.00555 60 4YZ 0.00465 -0.00026 -0.00027 0.00046 -0.00926 61 5 H 1S -0.06453 0.01841 0.03455 0.12050 -0.13842 62 2S -0.02740 0.01176 0.02239 0.08523 -0.08665 63 6 H 1S -0.06454 0.01841 0.03452 0.12050 0.13843 64 2S -0.02740 0.01176 0.02237 0.08523 0.08666 65 7 C 1S 0.00936 -0.01088 -0.00407 0.00035 -0.00589 66 2S -0.02080 0.02184 0.00863 -0.00108 0.01079 67 2PX -0.02354 -0.04638 -0.05098 0.03424 -0.05261 68 2PY -0.04754 -0.19531 -0.06025 0.03873 -0.01150 69 2PZ 0.00369 -0.15381 0.06747 -0.01083 -0.03789 70 3S -0.00963 0.04435 0.01529 -0.00642 0.01817 71 3PX -0.00746 -0.00762 -0.02764 0.01432 -0.01824 72 3PY -0.01394 -0.06105 -0.01983 0.01141 -0.00885 73 3PZ 0.00436 -0.05090 0.03234 -0.00446 -0.00578 74 4XX 0.00152 -0.00174 -0.00691 0.00150 -0.00273 75 4YY -0.00087 0.00133 -0.00001 0.00014 0.00111 76 4ZZ 0.00115 0.00280 0.00727 -0.00239 0.00125 77 4XY -0.00092 -0.00669 -0.00442 0.00440 0.00558 78 4XZ -0.00110 -0.00280 0.00205 0.00093 -0.00325 79 4YZ -0.00074 -0.00165 -0.00110 0.00030 0.00424 80 8 H 1S 0.00747 0.12876 0.00465 -0.00975 0.03703 81 2S 0.00580 0.07793 0.00772 -0.00248 0.02725 82 9 C 1S 0.00937 -0.01088 -0.00407 0.00035 0.00588 83 2S -0.02083 0.02184 0.00862 -0.00108 -0.01078 84 2PX -0.02355 -0.04637 -0.05098 0.03423 0.05262 85 2PY 0.04752 0.19534 0.06024 -0.03873 -0.01149 86 2PZ 0.00371 -0.15377 0.06749 -0.01085 0.03788 87 3S -0.00966 0.04435 0.01529 -0.00642 -0.01816 88 3PX -0.00746 -0.00762 -0.02764 0.01432 0.01824 89 3PY 0.01394 0.06106 0.01983 -0.01141 -0.00885 90 3PZ 0.00437 -0.05090 0.03234 -0.00446 0.00578 91 4XX 0.00152 -0.00174 -0.00691 0.00150 0.00273 92 4YY -0.00087 0.00133 -0.00001 0.00014 -0.00111 93 4ZZ 0.00115 0.00280 0.00727 -0.00239 -0.00125 94 4XY 0.00091 0.00669 0.00442 -0.00441 0.00558 95 4XZ -0.00110 -0.00280 0.00205 0.00093 0.00326 96 4YZ 0.00074 0.00165 0.00110 -0.00030 0.00424 97 10 H 1S 0.00745 0.12876 0.00465 -0.00974 -0.03702 98 2S 0.00579 0.07793 0.00772 -0.00247 -0.02724 99 11 H 1S 0.11678 0.00021 0.02012 0.11151 -0.13178 100 2S 0.05092 0.00380 0.01350 0.06812 -0.08343 101 12 H 1S 0.11678 0.00021 0.02010 0.11150 0.13179 102 2S 0.05092 0.00380 0.01349 0.06812 0.08344 103 13 C 1S 0.04252 -0.00808 0.00682 -0.00557 -0.04544 104 2S -0.08562 0.01802 -0.01495 0.01014 0.09134 105 2PX -0.02395 0.00211 0.09664 0.03188 0.00770 106 2PY 0.07743 -0.00185 0.02338 0.08418 0.03414 107 2PZ -0.10177 0.03755 0.00527 0.10169 0.10454 108 3S -0.08413 0.01120 -0.01994 0.02786 0.12229 109 3PX -0.00902 -0.00468 0.04047 0.01507 0.00725 110 3PY 0.02420 -0.00042 0.00272 0.03835 0.00864 111 3PZ -0.03481 0.01451 -0.00662 0.04013 0.04434 112 4XX -0.00235 0.00083 0.00328 0.00497 0.00641 113 4YY -0.00228 0.00097 -0.00078 0.00096 -0.00754 114 4ZZ 0.00760 -0.00105 -0.00188 -0.00214 -0.00294 115 4XY -0.00165 0.00026 0.00069 -0.00075 0.00126 116 4XZ 0.00378 -0.00097 0.00063 -0.00323 -0.00274 117 4YZ -0.00494 0.00010 -0.00095 -0.00328 0.00987 118 14 H 1S -0.04246 0.01138 0.05536 0.04764 0.06776 119 2S -0.01761 0.01371 0.05148 0.02204 0.03710 120 15 H 1S -0.04640 0.01879 -0.03240 0.04630 0.08455 121 2S -0.02136 0.00974 -0.01512 0.03114 0.05215 122 16 C 1S 0.04252 -0.00808 0.00682 -0.00557 0.04544 123 2S -0.08562 0.01802 -0.01494 0.01014 -0.09134 124 2PX -0.02396 0.00211 0.09665 0.03187 -0.00778 125 2PY -0.07741 0.00185 -0.02338 -0.08420 0.03414 126 2PZ -0.10178 0.03755 0.00527 0.10168 -0.10450 127 3S -0.08413 0.01120 -0.01993 0.02787 -0.12230 128 3PX -0.00902 -0.00468 0.04046 0.01506 -0.00728 129 3PY -0.02419 0.00042 -0.00271 -0.03836 0.00864 130 3PZ -0.03482 0.01451 -0.00661 0.04012 -0.04433 131 4XX -0.00235 0.00082 0.00328 0.00497 -0.00641 132 4YY -0.00228 0.00097 -0.00078 0.00095 0.00754 133 4ZZ 0.00760 -0.00105 -0.00189 -0.00213 0.00294 134 4XY 0.00165 -0.00026 -0.00069 0.00075 0.00126 135 4XZ 0.00378 -0.00097 0.00063 -0.00323 0.00274 136 4YZ 0.00494 -0.00010 0.00095 0.00328 0.00987 137 17 H 1S -0.04246 0.01138 0.05538 0.04762 -0.06777 138 2S -0.01761 0.01371 0.05150 0.02203 -0.03710 139 18 H 1S -0.04641 0.01879 -0.03239 0.04632 -0.08452 140 2S -0.02136 0.00974 -0.01511 0.03115 -0.05213 141 19 O 1S -0.00787 -0.02952 -0.00277 0.01110 -0.00414 142 2S 0.01893 0.06741 0.00643 -0.02494 0.00879 143 2PX 0.00465 0.05352 -0.16047 0.03339 -0.06331 144 2PY 0.02735 0.19860 0.08015 -0.06938 0.01148 145 2PZ 0.00854 -0.05733 0.12569 -0.03150 -0.05849 146 3S 0.02411 0.09922 0.00697 -0.04170 0.02138 147 3PX 0.00461 0.03583 -0.08927 0.01747 -0.03354 148 3PY 0.01586 0.11637 0.04812 -0.04076 0.00388 149 3PZ 0.00535 -0.02719 0.07609 -0.01900 -0.02974 150 4XX 0.00143 0.00629 0.00441 -0.00253 -0.00040 151 4YY -0.00198 -0.01676 -0.00726 0.00596 -0.00110 152 4ZZ 0.00065 0.00841 0.00325 -0.00174 -0.00074 153 4XY -0.00205 -0.01180 0.00815 -0.00047 0.00280 154 4XZ 0.00007 0.00511 -0.00055 -0.00080 -0.00002 155 4YZ -0.00149 -0.00144 -0.01119 0.00382 0.00235 156 20 O 1S -0.00787 -0.02952 -0.00277 0.01110 0.00414 157 2S 0.01892 0.06741 0.00642 -0.02494 -0.00879 158 2PX 0.00462 0.05353 -0.16047 0.03337 0.06326 159 2PY -0.02736 -0.19859 -0.08018 0.06939 0.01145 160 2PZ 0.00850 -0.05737 0.12567 -0.03151 0.05852 161 3S 0.02410 0.09922 0.00696 -0.04169 -0.02137 162 3PX 0.00459 0.03584 -0.08927 0.01746 0.03351 163 3PY -0.01586 -0.11636 -0.04814 0.04077 0.00386 164 3PZ 0.00532 -0.02721 0.07608 -0.01900 0.02976 165 4XX 0.00143 0.00629 0.00441 -0.00253 0.00040 166 4YY -0.00199 -0.01676 -0.00726 0.00596 0.00109 167 4ZZ 0.00065 0.00841 0.00325 -0.00174 0.00074 168 4XY 0.00204 0.01180 -0.00815 0.00046 0.00280 169 4XZ 0.00007 0.00511 -0.00055 -0.00080 0.00002 170 4YZ 0.00149 0.00143 0.01119 -0.00382 0.00236 171 21 C 1S -0.00096 -0.01077 -0.00554 -0.00027 0.00000 172 2S 0.00286 0.02344 0.00836 0.00202 0.00000 173 2PX 0.01562 0.22011 -0.14687 0.00045 -0.00003 174 2PY 0.00002 -0.00001 -0.00003 0.00002 -0.07078 175 2PZ 0.00729 0.07973 0.30139 -0.09947 0.00005 176 3S 0.00474 0.04138 0.02726 -0.00854 0.00001 177 3PX 0.00845 0.08451 -0.07300 0.00355 -0.00001 178 3PY 0.00001 0.00000 -0.00001 0.00001 -0.02804 179 3PZ 0.00408 0.01924 0.11942 -0.04301 0.00002 180 4XX -0.00055 -0.00014 -0.00211 0.00084 0.00000 181 4YY 0.00114 -0.00245 -0.00482 0.00048 0.00000 182 4ZZ -0.00100 -0.00010 0.00614 -0.00098 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00227 184 4XZ -0.00164 -0.01454 -0.00686 0.00449 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S 0.00034 0.02998 0.17195 -0.04819 0.00004 187 2S -0.00428 0.02516 0.10560 -0.02521 0.00002 188 23 H 1S 0.00690 0.10833 -0.09034 0.00870 -0.00002 189 2S 0.00243 0.06408 -0.05003 0.00280 -0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 1 1 C 1S -0.01120 0.00123 -0.00257 0.00504 -0.00674 2 2S 0.02097 -0.00226 0.00789 -0.01054 0.01763 3 2PX -0.01418 0.00932 -0.03104 -0.15432 0.12096 4 2PY -0.01095 0.05724 0.03610 0.19644 0.01494 5 2PZ -0.03531 -0.05807 -0.01678 -0.07678 0.16403 6 3S 0.03569 -0.00525 -0.00336 -0.01432 0.02552 7 3PX 0.00017 0.00838 -0.01600 -0.06151 0.01628 8 3PY 0.00468 0.01738 0.01231 0.07223 0.03694 9 3PZ -0.01228 -0.02817 -0.00606 -0.02507 0.03667 10 4XX 0.00010 0.00217 -0.00088 -0.00437 0.00156 11 4YY -0.00214 0.00037 0.00117 0.00309 -0.00776 12 4ZZ -0.00008 -0.00265 0.00010 0.00260 0.00083 13 4XY 0.00198 0.00173 0.00027 0.00083 -0.00671 14 4XZ 0.00022 -0.00064 0.00069 -0.00131 0.00156 15 4YZ 0.00367 0.00011 0.00047 0.00074 -0.01097 16 2 C 1S 0.02373 -0.00063 -0.00396 -0.00059 -0.02737 17 2S -0.04993 -0.00091 0.00777 0.00098 0.06302 18 2PX 0.01216 0.10545 0.03941 0.12515 -0.10094 19 2PY 0.02920 0.01627 -0.00079 -0.03531 0.25433 20 2PZ -0.02247 0.00101 0.04133 0.23681 0.03114 21 3S -0.05781 0.01178 0.01693 0.01214 0.09502 22 3PX 0.00317 0.04405 0.01134 0.03650 -0.04765 23 3PY 0.00937 0.01973 0.00855 -0.00714 0.07515 24 3PZ -0.02115 -0.00502 0.01306 0.08430 0.01007 25 4XX 0.00268 -0.00005 0.00022 -0.00440 0.00056 26 4YY -0.00332 0.00144 0.00081 0.00260 -0.01169 27 4ZZ 0.00431 -0.00112 -0.00159 0.00350 0.00279 28 4XY 0.00059 0.00365 0.00091 0.00121 -0.00320 29 4XZ -0.00067 0.00387 0.00245 -0.00454 -0.00024 30 4YZ -0.00094 -0.00052 0.00121 0.00457 -0.00081 31 3 C 1S -0.02374 -0.00059 -0.00395 -0.00060 0.02736 32 2S 0.04993 -0.00100 0.00775 0.00100 -0.06302 33 2PX -0.01203 0.10546 0.03941 0.12510 0.10104 34 2PY 0.02919 -0.01635 0.00076 0.03517 0.25433 35 2PZ 0.02250 0.00100 0.04133 0.23683 -0.03099 36 3S 0.05783 0.01167 0.01691 0.01219 -0.09500 37 3PX -0.00312 0.04404 0.01134 0.03647 0.04768 38 3PY 0.00934 -0.01976 -0.00856 0.00709 0.07515 39 3PZ 0.02116 -0.00503 0.01306 0.08431 -0.01002 40 4XX -0.00268 -0.00004 0.00022 -0.00440 -0.00057 41 4YY 0.00332 0.00143 0.00081 0.00260 0.01169 42 4ZZ -0.00431 -0.00111 -0.00159 0.00350 -0.00279 43 4XY 0.00058 -0.00365 -0.00091 -0.00120 -0.00320 44 4XZ 0.00067 0.00388 0.00245 -0.00455 0.00024 45 4YZ -0.00094 0.00053 -0.00121 -0.00457 -0.00081 46 4 C 1S 0.01120 0.00120 -0.00259 0.00504 0.00674 47 2S -0.02097 -0.00220 0.00791 -0.01054 -0.01764 48 2PX 0.01417 0.00927 -0.03107 -0.15430 -0.12103 49 2PY -0.01103 -0.05720 -0.03608 -0.19642 0.01489 50 2PZ 0.03524 -0.05815 -0.01680 -0.07674 -0.16407 51 3S -0.03570 -0.00516 -0.00333 -0.01434 -0.02553 52 3PX -0.00017 0.00837 -0.01601 -0.06152 -0.01630 53 3PY 0.00466 -0.01737 -0.01230 -0.07222 0.03691 54 3PZ 0.01225 -0.02820 -0.00607 -0.02507 -0.03668 55 4XX -0.00010 0.00217 -0.00089 -0.00437 -0.00157 56 4YY 0.00214 0.00037 0.00117 0.00309 0.00777 57 4ZZ 0.00008 -0.00265 0.00010 0.00260 -0.00083 58 4XY 0.00198 -0.00173 -0.00027 -0.00082 -0.00671 59 4XZ -0.00022 -0.00064 0.00069 -0.00131 -0.00156 60 4YZ 0.00367 -0.00012 -0.00047 -0.00073 -0.01097 61 5 H 1S 0.03402 0.00330 0.00878 0.01610 -0.11250 62 2S 0.02852 0.00143 0.00537 0.01593 -0.10979 63 6 H 1S -0.03401 0.00338 0.00881 0.01604 0.11250 64 2S -0.02851 0.00150 0.00539 0.01588 0.10980 65 7 C 1S -0.04334 0.00850 -0.00356 -0.00432 -0.00571 66 2S 0.08672 -0.02298 0.01066 0.00806 0.00806 67 2PX -0.13360 -0.09444 0.13119 -0.02799 0.01140 68 2PY -0.07239 0.02208 -0.00090 0.01148 -0.00266 69 2PZ -0.20088 -0.03041 0.16382 -0.02585 -0.02553 70 3S 0.13910 -0.00863 0.01253 0.01682 0.04801 71 3PX -0.03564 -0.03418 0.04726 -0.00534 0.00373 72 3PY -0.00526 0.00617 -0.00329 -0.00033 0.01917 73 3PZ -0.05305 -0.00396 0.06049 -0.00698 -0.01614 74 4XX -0.01110 0.00028 0.00659 -0.00395 0.00160 75 4YY 0.00182 0.00045 -0.00230 0.00138 -0.00149 76 4ZZ 0.00420 0.00122 -0.00650 0.00176 -0.00185 77 4XY 0.01347 0.00069 -0.00450 0.00022 -0.00121 78 4XZ -0.00595 -0.00537 0.00274 -0.00138 -0.00025 79 4YZ 0.02186 0.00206 -0.00452 0.00011 0.00320 80 8 H 1S 0.18978 0.00995 -0.08956 0.01441 0.01387 81 2S 0.14822 0.01109 -0.07279 0.00770 0.00333 82 9 C 1S 0.04335 0.00846 -0.00357 -0.00432 0.00571 83 2S -0.08674 -0.02289 0.01067 0.00808 -0.00806 84 2PX 0.13351 -0.09457 0.13117 -0.02800 -0.01139 85 2PY -0.07245 -0.02200 0.00089 -0.01147 -0.00262 86 2PZ 0.20086 -0.03062 0.16379 -0.02589 0.02551 87 3S -0.13911 -0.00849 0.01255 0.01685 -0.04802 88 3PX 0.03561 -0.03422 0.04726 -0.00534 -0.00372 89 3PY -0.00528 -0.00616 0.00328 0.00033 0.01918 90 3PZ 0.05306 -0.00403 0.06049 -0.00699 0.01614 91 4XX 0.01110 0.00027 0.00659 -0.00395 -0.00160 92 4YY -0.00183 0.00045 -0.00230 0.00138 0.00149 93 4ZZ -0.00420 0.00122 -0.00650 0.00176 0.00185 94 4XY 0.01347 -0.00070 0.00450 -0.00022 -0.00121 95 4XZ 0.00595 -0.00538 0.00274 -0.00138 0.00025 96 4YZ 0.02186 -0.00208 0.00452 -0.00011 0.00320 97 10 H 1S -0.18978 0.01014 -0.08953 0.01444 -0.01385 98 2S -0.14822 0.01124 -0.07277 0.00772 -0.00330 99 11 H 1S 0.03819 -0.00210 0.00457 0.02002 0.13988 100 2S 0.02417 0.00269 0.00595 0.01913 0.14217 101 12 H 1S -0.03818 -0.00203 0.00459 0.02007 -0.13987 102 2S -0.02416 0.00274 0.00596 0.01917 -0.14216 103 13 C 1S 0.01410 -0.00518 -0.00044 0.00002 0.00885 104 2S -0.03009 0.01145 0.00051 0.00169 -0.01672 105 2PX -0.01786 0.22940 0.07294 -0.12357 0.12741 106 2PY -0.01118 -0.01031 0.01420 0.14020 0.01425 107 2PZ -0.04257 -0.10550 -0.07151 -0.15615 0.07835 108 3S -0.04060 0.01711 0.00841 0.00240 -0.05379 109 3PX 0.00232 0.10343 0.03543 -0.05638 0.06029 110 3PY -0.00919 0.00082 0.01008 0.06579 0.03114 111 3PZ -0.02057 -0.04031 -0.02589 -0.07064 0.02679 112 4XX -0.00244 0.00088 -0.00017 -0.00463 0.00344 113 4YY 0.00212 0.00102 -0.00008 -0.00205 0.00505 114 4ZZ 0.00061 -0.00332 -0.00083 0.00507 -0.00687 115 4XY -0.00150 0.00302 0.00087 -0.00124 0.00780 116 4XZ 0.00134 0.00828 0.00354 -0.00200 -0.00167 117 4YZ -0.00352 -0.00012 -0.00057 -0.00273 0.00142 118 14 H 1S -0.03164 0.09956 0.02825 -0.06372 0.08251 119 2S -0.02290 0.06369 0.00950 -0.04920 0.07450 120 15 H 1S -0.02585 -0.12770 -0.05405 0.01224 -0.02407 121 2S -0.01210 -0.10024 -0.04366 0.00926 -0.01495 122 16 C 1S -0.01410 -0.00515 -0.00043 0.00003 -0.00885 123 2S 0.03010 0.01138 0.00049 0.00168 0.01673 124 2PX 0.01812 0.22936 0.07293 -0.12351 -0.12749 125 2PY -0.01120 0.01036 -0.01417 -0.14017 0.01426 126 2PZ 0.04243 -0.10561 -0.07154 -0.15615 -0.07841 127 3S 0.04061 0.01703 0.00839 0.00238 0.05380 128 3PX -0.00220 0.10343 0.03543 -0.05635 -0.06032 129 3PY -0.00920 -0.00079 -0.01008 -0.06579 0.03114 130 3PZ 0.02052 -0.04036 -0.02591 -0.07065 -0.02681 131 4XX 0.00244 0.00088 -0.00017 -0.00463 -0.00344 132 4YY -0.00212 0.00103 -0.00008 -0.00205 -0.00505 133 4ZZ -0.00061 -0.00332 -0.00083 0.00507 0.00687 134 4XY -0.00150 -0.00302 -0.00087 0.00124 0.00780 135 4XZ -0.00133 0.00827 0.00354 -0.00200 0.00167 136 4YZ -0.00352 0.00013 0.00057 0.00272 0.00142 137 17 H 1S 0.03175 0.09951 0.02825 -0.06366 -0.08256 138 2S 0.02296 0.06365 0.00949 -0.04915 -0.07454 139 18 H 1S 0.02572 -0.12775 -0.05406 0.01220 0.02405 140 2S 0.01199 -0.10026 -0.04367 0.00922 0.01493 141 19 O 1S -0.01680 -0.01266 0.02331 -0.00419 0.00047 142 2S 0.03655 0.02830 -0.05157 0.00895 -0.00286 143 2PX -0.20188 0.12892 -0.15372 0.02091 -0.04590 144 2PY 0.02965 0.00066 0.02250 0.01388 0.02102 145 2PZ -0.12171 0.05273 -0.18957 0.04671 0.05296 146 3S 0.08738 0.04946 -0.10461 0.01779 0.00119 147 3PX -0.10898 0.07181 -0.08058 0.01163 -0.03278 148 3PY 0.00787 0.00891 0.00852 0.00960 0.01277 149 3PZ -0.05877 0.02983 -0.10564 0.03039 0.03688 150 4XX 0.00009 -0.00067 0.00830 -0.00066 0.00101 151 4YY -0.00227 -0.00028 -0.00208 -0.00071 -0.00156 152 4ZZ -0.00539 -0.00300 0.00038 -0.00006 -0.00122 153 4XY 0.00858 -0.00645 0.00493 -0.00083 0.00145 154 4XZ -0.00200 -0.00354 0.00343 -0.00036 -0.00144 155 4YZ 0.00511 -0.00045 0.00949 -0.00241 -0.00199 156 20 O 1S 0.01679 -0.01268 0.02331 -0.00419 -0.00046 157 2S -0.03653 0.02834 -0.05156 0.00895 0.00285 158 2PX 0.20201 0.12871 -0.15375 0.02088 0.04589 159 2PY 0.02964 -0.00070 -0.02246 -0.01390 0.02108 160 2PZ 0.12173 0.05262 -0.18960 0.04672 -0.05295 161 3S -0.08736 0.04955 -0.10461 0.01780 -0.00123 162 3PX 0.10905 0.07170 -0.08060 0.01161 0.03277 163 3PY 0.00785 -0.00893 -0.00850 -0.00961 0.01281 164 3PZ 0.05878 0.02978 -0.10565 0.03040 -0.03688 165 4XX -0.00009 -0.00067 0.00830 -0.00066 -0.00101 166 4YY 0.00227 -0.00028 -0.00208 -0.00071 0.00156 167 4ZZ 0.00539 -0.00301 0.00038 -0.00006 0.00122 168 4XY 0.00859 0.00644 -0.00493 0.00083 0.00145 169 4XZ 0.00199 -0.00354 0.00343 -0.00036 0.00144 170 4YZ 0.00511 0.00045 -0.00949 0.00241 -0.00199 171 21 C 1S 0.00001 0.01987 -0.02040 -0.00014 -0.00001 172 2S -0.00002 -0.04359 0.04007 0.00102 0.00001 173 2PX 0.00004 0.00866 0.29899 -0.03914 -0.00003 174 2PY -0.19148 0.00012 0.00000 0.00001 -0.00993 175 2PZ -0.00014 -0.19840 0.06920 0.01122 0.00000 176 3S -0.00002 -0.05146 0.05405 0.00650 0.00002 177 3PX 0.00001 -0.00575 0.10989 -0.00774 -0.00001 178 3PY -0.08924 0.00006 0.00000 0.00000 0.00178 179 3PZ -0.00006 -0.08660 0.01955 0.01502 0.00000 180 4XX 0.00000 -0.00316 0.02269 -0.00375 0.00000 181 4YY 0.00000 0.01639 -0.02990 0.00468 0.00000 182 4ZZ 0.00000 -0.01230 0.00792 -0.00148 0.00000 183 4XY 0.00391 0.00000 0.00000 0.00000 -0.00212 184 4XZ 0.00000 0.00183 -0.00456 -0.00025 0.00000 185 4YZ 0.00850 0.00000 -0.00001 0.00000 0.00433 186 22 H 1S -0.00008 -0.12927 0.03822 0.00245 0.00001 187 2S -0.00005 -0.07777 0.03194 -0.01651 0.00000 188 23 H 1S 0.00002 -0.00166 0.19585 -0.02668 -0.00001 189 2S 0.00002 0.00843 0.14792 -0.02503 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 1 1 C 1S -0.00999 0.01764 -0.01083 0.00563 -0.00511 2 2S 0.02442 -0.04016 0.02196 -0.00836 0.01106 3 2PX 0.02174 -0.07890 0.05004 -0.02593 -0.06475 4 2PY 0.11434 -0.19124 0.00067 0.00047 -0.08213 5 2PZ 0.06208 -0.09337 0.01749 -0.01615 0.08544 6 3S 0.01833 -0.06649 0.07767 -0.05451 0.01055 7 3PX 0.00346 -0.03126 0.03149 -0.02534 -0.03996 8 3PY 0.03862 -0.05037 0.01266 -0.00305 -0.03212 9 3PZ 0.02360 -0.02975 0.01975 -0.01900 0.04540 10 4XX -0.00311 0.00315 0.00321 -0.00086 -0.00326 11 4YY 0.00326 -0.00571 -0.00484 0.00224 -0.00106 12 4ZZ -0.00360 0.00916 -0.00062 0.00079 0.00378 13 4XY -0.00093 0.00115 -0.00197 0.00123 -0.00182 14 4XZ -0.00264 0.00609 0.00204 -0.00113 0.00290 15 4YZ -0.00076 0.00278 0.00017 0.00078 0.00156 16 2 C 1S -0.00338 -0.00256 -0.00622 0.00442 -0.00778 17 2S 0.00581 0.00655 0.01853 -0.01275 0.01953 18 2PX -0.00248 0.01303 0.05234 -0.01320 -0.09595 19 2PY -0.01291 0.05039 0.13677 -0.05871 0.02133 20 2PZ 0.01548 0.03913 -0.03083 0.01261 0.06732 21 3S 0.01606 0.01080 -0.01224 0.01657 0.01466 22 3PX -0.00157 -0.01050 0.05378 -0.02953 -0.05666 23 3PY -0.00480 0.00966 0.01682 -0.00961 0.00987 24 3PZ 0.00693 -0.01470 -0.01456 0.00025 0.04226 25 4XX -0.00094 0.00035 0.00515 -0.00165 0.00137 26 4YY 0.00197 -0.00347 -0.00663 0.00265 -0.00410 27 4ZZ -0.00151 0.00077 0.00026 0.00010 -0.00218 28 4XY -0.00435 0.00588 0.00128 -0.00025 -0.00135 29 4XZ 0.00133 0.00138 0.00402 -0.00235 0.00624 30 4YZ -0.00222 0.01022 -0.00123 0.00048 0.00250 31 3 C 1S -0.00339 -0.00256 0.00623 -0.00442 -0.00778 32 2S 0.00582 0.00655 -0.01854 0.01276 0.01954 33 2PX -0.00252 0.01299 -0.05238 0.01321 -0.09596 34 2PY 0.01289 -0.05039 0.13677 -0.05870 -0.02132 35 2PZ 0.01550 0.03912 0.03081 -0.01262 0.06735 36 3S 0.01606 0.01082 0.01222 -0.01656 0.01464 37 3PX -0.00159 -0.01053 -0.05380 0.02955 -0.05666 38 3PY 0.00481 -0.00966 0.01683 -0.00961 -0.00985 39 3PZ 0.00692 -0.01470 0.01455 -0.00025 0.04227 40 4XX -0.00094 0.00035 -0.00514 0.00165 0.00137 41 4YY 0.00196 -0.00346 0.00662 -0.00265 -0.00410 42 4ZZ -0.00151 0.00076 -0.00026 -0.00010 -0.00218 43 4XY 0.00435 -0.00588 0.00128 -0.00025 0.00135 44 4XZ 0.00133 0.00137 -0.00401 0.00235 0.00624 45 4YZ 0.00222 -0.01022 -0.00122 0.00048 -0.00250 46 4 C 1S -0.00999 0.01764 0.01083 -0.00563 -0.00511 47 2S 0.02442 -0.04016 -0.02195 0.00835 0.01107 48 2PX 0.02173 -0.07886 -0.05002 0.02593 -0.06474 49 2PY -0.11435 0.19126 0.00072 0.00044 0.08213 50 2PZ 0.06209 -0.09332 -0.01745 0.01614 0.08545 51 3S 0.01834 -0.06651 -0.07765 0.05451 0.01058 52 3PX 0.00345 -0.03126 -0.03148 0.02534 -0.03996 53 3PY -0.03864 0.05038 0.01269 -0.00307 0.03212 54 3PZ 0.02361 -0.02974 -0.01972 0.01899 0.04541 55 4XX -0.00311 0.00315 -0.00321 0.00086 -0.00326 56 4YY 0.00326 -0.00571 0.00484 -0.00224 -0.00106 57 4ZZ -0.00360 0.00916 0.00062 -0.00079 0.00378 58 4XY 0.00093 -0.00115 -0.00197 0.00123 0.00182 59 4XZ -0.00264 0.00609 -0.00205 0.00113 0.00290 60 4YZ 0.00077 -0.00278 0.00017 0.00078 -0.00156 61 5 H 1S -0.06112 0.11469 -0.01201 0.01066 0.01680 62 2S -0.05779 0.11961 -0.00974 0.00875 0.01665 63 6 H 1S -0.06114 0.11467 0.01200 -0.01066 0.01680 64 2S -0.05780 0.11959 0.00973 -0.00875 0.01666 65 7 C 1S 0.01689 0.00694 -0.01729 -0.03095 -0.00027 66 2S -0.03769 -0.01689 0.03517 0.07035 0.00352 67 2PX 0.11954 0.02815 -0.05555 0.07431 0.12390 68 2PY -0.23109 -0.11830 -0.00832 0.00353 0.18252 69 2PZ -0.09961 -0.03291 0.08249 0.04470 -0.12769 70 3S -0.05887 -0.02340 0.07142 0.10611 0.00159 71 3PX 0.05941 0.01761 -0.05557 -0.00860 0.08672 72 3PY -0.05969 -0.02881 0.01931 0.05217 0.05865 73 3PZ -0.04602 -0.00576 0.03759 -0.01250 -0.08091 74 4XX 0.01016 0.00358 -0.00612 0.00543 0.00040 75 4YY -0.00909 -0.00439 -0.00395 -0.01151 0.00544 76 4ZZ 0.00694 0.00473 0.00789 0.00274 -0.00897 77 4XY 0.00675 0.00170 0.00604 0.00330 0.00188 78 4XZ 0.00732 0.00269 0.00250 0.00900 -0.00648 79 4YZ 0.00406 0.00261 -0.00412 0.00351 -0.00620 80 8 H 1S 0.10332 0.05196 -0.00695 0.00528 -0.04079 81 2S 0.09582 0.05554 -0.01356 -0.00958 -0.05590 82 9 C 1S 0.01690 0.00694 0.01728 0.03095 -0.00027 83 2S -0.03769 -0.01690 -0.03516 -0.07035 0.00351 84 2PX 0.11957 0.02817 0.05555 -0.07432 0.12389 85 2PY 0.23111 0.11830 -0.00839 0.00357 -0.18249 86 2PZ -0.09959 -0.03291 -0.08249 -0.04470 -0.12772 87 3S -0.05887 -0.02340 -0.07141 -0.10612 0.00158 88 3PX 0.05942 0.01762 0.05556 0.00859 0.08672 89 3PY 0.05970 0.02881 0.01930 0.05218 -0.05863 90 3PZ -0.04602 -0.00577 -0.03758 0.01251 -0.08091 91 4XX 0.01016 0.00359 0.00612 -0.00543 0.00039 92 4YY -0.00909 -0.00439 0.00395 0.01151 0.00544 93 4ZZ 0.00693 0.00473 -0.00790 -0.00274 -0.00897 94 4XY -0.00675 -0.00170 0.00604 0.00330 -0.00188 95 4XZ 0.00732 0.00269 -0.00250 -0.00900 -0.00648 96 4YZ -0.00407 -0.00262 -0.00412 0.00351 0.00620 97 10 H 1S 0.10333 0.05196 0.00693 -0.00527 -0.04078 98 2S 0.09582 0.05554 0.01353 0.00960 -0.05590 99 11 H 1S 0.01387 -0.03208 0.07864 -0.03235 -0.02008 100 2S 0.01011 -0.03590 0.08717 -0.02906 -0.02220 101 12 H 1S 0.01387 -0.03208 -0.07865 0.03236 -0.02009 102 2S 0.01013 -0.03590 -0.08718 0.02908 -0.02220 103 13 C 1S 0.00305 -0.02069 0.00249 -0.00130 -0.00272 104 2S -0.00755 0.04516 0.00035 0.00386 0.00792 105 2PX 0.08121 -0.04532 -0.15596 0.08158 0.08065 106 2PY 0.07393 -0.21890 0.01050 -0.00259 0.04210 107 2PZ 0.00720 -0.16430 0.09248 -0.04275 -0.06565 108 3S -0.00370 0.08486 -0.04622 -0.00037 -0.00103 109 3PX 0.03274 -0.01868 -0.06141 0.02248 0.03264 110 3PY 0.03467 -0.09032 0.04182 -0.01346 0.01866 111 3PZ 0.01608 -0.08315 0.06037 -0.02688 -0.02497 112 4XX 0.00435 -0.01049 -0.00122 0.00088 0.00329 113 4YY -0.00171 0.00682 0.00236 -0.00078 -0.00059 114 4ZZ -0.00110 -0.00220 0.00012 -0.00014 -0.00286 115 4XY 0.00073 -0.00053 -0.01121 0.00585 0.00004 116 4XZ 0.00447 0.00227 -0.00668 0.00433 0.00978 117 4YZ -0.00023 -0.00022 0.00379 -0.00186 -0.00002 118 14 H 1S 0.06088 -0.08555 -0.08470 0.04659 0.05426 119 2S 0.04164 -0.08611 -0.09765 0.06868 0.05670 120 15 H 1S -0.02004 -0.07969 0.11102 -0.05663 -0.05824 121 2S -0.02532 -0.07532 0.09570 -0.05375 -0.06184 122 16 C 1S 0.00305 -0.02069 -0.00248 0.00130 -0.00272 123 2S -0.00755 0.04516 -0.00037 -0.00386 0.00793 124 2PX 0.08124 -0.04525 0.15597 -0.08159 0.08062 125 2PY -0.07393 0.21893 0.01042 -0.00254 -0.04208 126 2PZ 0.00718 -0.16428 -0.09245 0.04274 -0.06563 127 3S -0.00372 0.08487 0.04619 0.00038 -0.00101 128 3PX 0.03277 -0.01865 0.06140 -0.02248 0.03263 129 3PY -0.03467 0.09034 0.04179 -0.01344 -0.01866 130 3PZ 0.01609 -0.08315 -0.06035 0.02687 -0.02493 131 4XX 0.00435 -0.01048 0.00123 -0.00088 0.00330 132 4YY -0.00171 0.00682 -0.00236 0.00079 -0.00059 133 4ZZ -0.00110 -0.00220 -0.00012 0.00015 -0.00286 134 4XY -0.00073 0.00052 -0.01121 0.00585 -0.00004 135 4XZ 0.00447 0.00227 0.00668 -0.00433 0.00977 136 4YZ 0.00023 0.00023 0.00379 -0.00186 0.00002 137 17 H 1S 0.06090 -0.08548 0.08476 -0.04662 0.05426 138 2S 0.04165 -0.08604 0.09771 -0.06872 0.05667 139 18 H 1S -0.02005 -0.07976 -0.11098 0.05661 -0.05821 140 2S -0.02533 -0.07538 -0.09567 0.05374 -0.06181 141 19 O 1S 0.03751 0.01425 -0.01760 -0.03612 -0.01841 142 2S -0.07463 -0.02607 0.03964 0.07271 0.03595 143 2PX -0.04359 -0.02393 0.17541 0.06751 0.13859 144 2PY -0.20892 -0.08340 0.09714 0.41169 0.10606 145 2PZ -0.11696 -0.03180 -0.20953 0.03334 -0.09783 146 3S -0.17862 -0.07431 0.06343 0.13345 0.08451 147 3PX -0.02994 -0.01449 0.12786 0.04962 0.09595 148 3PY -0.12844 -0.05035 0.06186 0.27483 0.06922 149 3PZ -0.07708 -0.02164 -0.13953 0.02383 -0.06025 150 4XX -0.00403 -0.00040 -0.00513 0.00060 -0.01004 151 4YY 0.01542 0.00641 -0.00348 -0.02028 -0.00698 152 4ZZ 0.00532 0.00242 0.00345 0.00181 0.00747 153 4XY 0.00010 -0.00003 -0.00861 -0.00813 -0.00210 154 4XZ 0.00067 0.00041 0.00242 -0.00199 0.00135 155 4YZ 0.00249 -0.00081 0.00771 -0.00316 0.00640 156 20 O 1S 0.03751 0.01425 0.01759 0.03612 -0.01841 157 2S -0.07463 -0.02607 -0.03962 -0.07271 0.03594 158 2PX -0.04363 -0.02397 -0.17539 -0.06752 0.13864 159 2PY 0.20894 0.08340 0.09703 0.41172 -0.10600 160 2PZ -0.11687 -0.03173 0.20958 -0.03324 -0.09791 161 3S -0.17862 -0.07431 -0.06338 -0.13345 0.08450 162 3PX -0.02996 -0.01452 -0.12784 -0.04962 0.09599 163 3PY 0.12846 0.05035 0.06180 0.27484 -0.06918 164 3PZ -0.07702 -0.02159 0.13956 -0.02377 -0.06031 165 4XX -0.00403 -0.00040 0.00513 -0.00060 -0.01004 166 4YY 0.01542 0.00641 0.00348 0.02029 -0.00698 167 4ZZ 0.00532 0.00242 -0.00345 -0.00181 0.00747 168 4XY -0.00010 0.00003 -0.00861 -0.00813 0.00211 169 4XZ 0.00067 0.00041 -0.00243 0.00199 0.00135 170 4YZ -0.00249 0.00081 0.00771 -0.00315 -0.00640 171 21 C 1S -0.03130 -0.01593 0.00001 0.00000 0.02086 172 2S 0.07641 0.03964 -0.00002 0.00000 -0.05254 173 2PX -0.15448 -0.07158 0.00002 -0.00001 -0.06518 174 2PY 0.00000 0.00000 -0.06914 -0.17973 -0.00003 175 2PZ -0.01808 0.00014 -0.00001 -0.00002 0.17945 176 3S 0.08255 0.04563 -0.00002 0.00001 -0.06788 177 3PX -0.06703 -0.03034 0.00001 -0.00001 -0.00660 178 3PY 0.00000 0.00000 -0.02101 -0.00551 -0.00001 179 3PZ -0.02678 0.00026 0.00000 0.00000 0.04819 180 4XX -0.00403 -0.00156 0.00000 0.00000 -0.01842 181 4YY -0.01126 -0.00388 0.00000 0.00000 0.00293 182 4ZZ 0.01304 0.00461 0.00000 0.00000 0.01775 183 4XY 0.00000 0.00000 0.01651 0.01811 0.00000 184 4XZ 0.00785 0.00305 0.00000 0.00000 -0.00391 185 4YZ 0.00000 0.00000 -0.00762 0.01714 0.00000 186 22 H 1S 0.05619 0.02390 -0.00001 0.00000 0.12007 187 2S 0.05455 0.01111 -0.00001 0.00000 0.15195 188 23 H 1S -0.05864 -0.02633 0.00001 0.00000 -0.10328 189 2S -0.06677 -0.02973 0.00001 0.00000 -0.09892 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 1 1 C 1S -0.00476 -0.00272 0.00196 -0.01120 -0.00590 2 2S 0.00545 0.01588 -0.00791 0.02347 0.01965 3 2PX -0.04988 0.14857 -0.00095 -0.19345 -0.11977 4 2PY 0.00448 -0.01674 -0.21060 0.00891 -0.02878 5 2PZ -0.05529 0.12128 0.02497 0.20518 0.15122 6 3S 0.04963 -0.07021 0.00325 0.05550 -0.04890 7 3PX -0.00352 0.02662 0.00315 -0.12751 -0.12093 8 3PY 0.02035 -0.04058 -0.07791 -0.00527 -0.07359 9 3PZ -0.00506 0.00322 0.02232 0.13574 0.09148 10 4XX 0.00023 0.00152 0.00351 -0.00666 -0.01018 11 4YY -0.00207 0.00041 -0.00856 0.00363 0.00345 12 4ZZ 0.00243 -0.00732 0.00764 0.00066 0.00536 13 4XY 0.00501 -0.01190 0.00292 -0.00789 0.00667 14 4XZ 0.00311 -0.00451 0.00650 -0.00105 -0.00071 15 4YZ 0.00530 -0.00992 0.00311 0.00356 -0.01174 16 2 C 1S -0.01043 -0.00118 -0.00072 0.01248 0.01316 17 2S 0.02695 -0.00314 0.00765 -0.02322 -0.02810 18 2PX 0.08864 -0.10029 -0.06194 -0.12503 -0.25640 19 2PY 0.05356 -0.02340 0.18182 -0.07743 -0.08080 20 2PZ 0.10169 -0.23176 0.05589 0.04047 0.15997 21 3S 0.02194 0.05075 -0.02049 -0.06287 -0.04138 22 3PX 0.04270 -0.04288 -0.02754 -0.07270 -0.19393 23 3PY 0.01133 0.02974 0.04897 -0.05952 -0.02268 24 3PZ 0.03860 -0.09629 0.02306 0.03571 0.14701 25 4XX -0.00064 0.00142 0.00777 0.01107 0.00724 26 4YY -0.00226 0.00267 -0.02073 0.00379 0.00184 27 4ZZ 0.00156 -0.00578 0.00930 -0.01078 -0.00813 28 4XY 0.00278 -0.00455 0.00177 -0.00378 -0.00203 29 4XZ 0.00614 0.00381 0.00469 -0.00194 0.00293 30 4YZ 0.00326 -0.00689 -0.00267 0.00447 0.00138 31 3 C 1S 0.01043 0.00118 -0.00072 0.01248 -0.01316 32 2S -0.02696 0.00313 0.00765 -0.02322 0.02808 33 2PX -0.08861 0.10024 -0.06201 -0.12501 0.25644 34 2PY 0.05357 -0.02356 -0.18182 0.07743 -0.08082 35 2PZ -0.10174 0.23178 0.05573 0.04045 -0.16000 36 3S -0.02197 -0.05078 -0.02049 -0.06291 0.04144 37 3PX -0.04268 0.04287 -0.02755 -0.07268 0.19394 38 3PY 0.01134 0.02969 -0.04898 0.05954 -0.02273 39 3PZ -0.03863 0.09630 0.02300 0.03569 -0.14707 40 4XX 0.00064 -0.00141 0.00777 0.01107 -0.00722 41 4YY 0.00225 -0.00268 -0.02072 0.00379 -0.00184 42 4ZZ -0.00156 0.00579 0.00930 -0.01078 0.00812 43 4XY 0.00278 -0.00455 -0.00177 0.00378 -0.00203 44 4XZ -0.00614 -0.00381 0.00470 -0.00194 -0.00293 45 4YZ 0.00326 -0.00689 0.00267 -0.00447 0.00138 46 4 C 1S 0.00476 0.00273 0.00196 -0.01120 0.00591 47 2S -0.00545 -0.01589 -0.00790 0.02347 -0.01967 48 2PX 0.04992 -0.14856 -0.00083 -0.19343 0.11956 49 2PY 0.00448 -0.01658 0.21061 -0.00890 -0.02875 50 2PZ 0.05528 -0.12127 0.02505 0.20518 -0.15108 51 3S -0.04962 0.07021 0.00323 0.05553 0.04887 52 3PX 0.00355 -0.02662 0.00320 -0.12749 0.12075 53 3PY 0.02036 -0.04053 0.07793 0.00526 -0.07359 54 3PZ 0.00506 -0.00321 0.02233 0.13575 -0.09138 55 4XX -0.00022 -0.00152 0.00351 -0.00665 0.01019 56 4YY 0.00207 -0.00040 -0.00856 0.00362 -0.00345 57 4ZZ -0.00243 0.00732 0.00764 0.00066 -0.00537 58 4XY 0.00501 -0.01190 -0.00292 0.00789 0.00667 59 4XZ -0.00311 0.00451 0.00649 -0.00105 0.00071 60 4YZ 0.00530 -0.00993 -0.00311 -0.00356 -0.01174 61 5 H 1S 0.05628 -0.12070 0.06932 -0.02890 -0.02584 62 2S 0.06642 -0.15110 0.08116 -0.03231 -0.05062 63 6 H 1S -0.05628 0.12073 0.06926 -0.02891 0.02584 64 2S -0.06642 0.15114 0.08108 -0.03232 0.05062 65 7 C 1S 0.00394 0.00532 -0.00345 -0.01309 -0.00048 66 2S -0.01438 -0.00844 0.00540 0.03296 0.00363 67 2PX 0.06827 0.04149 -0.04074 -0.03638 0.07517 68 2PY 0.02131 0.01537 -0.07046 -0.02276 -0.01357 69 2PZ -0.03286 -0.00483 0.01753 -0.00900 -0.10127 70 3S 0.03892 -0.03292 0.01008 0.03755 0.00185 71 3PX 0.06158 0.01580 -0.02908 -0.01482 0.08044 72 3PY 0.04198 0.00391 -0.02062 -0.01829 0.01799 73 3PZ -0.00483 -0.02485 0.01762 0.00808 -0.07053 74 4XX 0.01180 0.00671 -0.00324 -0.01368 -0.00966 75 4YY -0.00250 -0.00149 -0.00236 0.00225 0.00210 76 4ZZ -0.00724 -0.00410 0.00537 0.00947 0.00514 77 4XY -0.00318 -0.00175 -0.00108 0.00084 -0.00517 78 4XZ -0.00162 0.00018 0.00258 0.00409 0.00504 79 4YZ 0.00352 0.00072 0.00251 0.00145 0.00742 80 8 H 1S -0.01309 -0.01727 0.03247 0.04364 0.06506 81 2S -0.00241 -0.01913 0.03077 0.03395 0.06995 82 9 C 1S -0.00394 -0.00532 -0.00345 -0.01309 0.00046 83 2S 0.01437 0.00844 0.00539 0.03296 -0.00360 84 2PX -0.06826 -0.04153 -0.04073 -0.03639 -0.07545 85 2PY 0.02131 0.01543 0.07045 0.02276 -0.01347 86 2PZ 0.03286 0.00484 0.01754 -0.00900 0.10149 87 3S -0.03892 0.03293 0.01008 0.03756 -0.00171 88 3PX -0.06158 -0.01582 -0.02907 -0.01483 -0.08061 89 3PY 0.04198 0.00392 0.02060 0.01828 0.01807 90 3PZ 0.00484 0.02486 0.01761 0.00809 0.07070 91 4XX -0.01180 -0.00671 -0.00323 -0.01368 0.00968 92 4YY 0.00249 0.00149 -0.00236 0.00225 -0.00211 93 4ZZ 0.00724 0.00411 0.00537 0.00947 -0.00515 94 4XY -0.00318 -0.00175 0.00108 -0.00084 -0.00516 95 4XZ 0.00162 -0.00018 0.00258 0.00409 -0.00505 96 4YZ 0.00352 0.00072 -0.00251 -0.00145 0.00740 97 10 H 1S 0.01308 0.01730 0.03246 0.04365 -0.06509 98 2S 0.00241 0.01916 0.03077 0.03396 -0.07002 99 11 H 1S 0.02692 -0.02565 -0.15224 0.03721 -0.02189 100 2S 0.04164 -0.03576 -0.16878 0.04308 -0.05194 101 12 H 1S -0.02693 0.02557 -0.15225 0.03722 0.02187 102 2S -0.04165 0.03567 -0.16879 0.04309 0.05192 103 13 C 1S 0.01000 -0.00302 0.00649 0.00204 -0.00751 104 2S -0.02397 0.00983 -0.01911 -0.00732 0.00931 105 2PX -0.14177 -0.16972 0.00763 0.05502 -0.07888 106 2PY -0.01369 0.01048 0.27372 -0.09271 -0.01319 107 2PZ 0.17318 -0.18132 -0.03433 0.01722 0.03516 108 3S -0.05249 0.02785 -0.00793 -0.01555 0.09904 109 3PX -0.07492 -0.08645 0.00323 0.01733 -0.04011 110 3PY -0.01212 -0.00211 0.13290 -0.06111 -0.01253 111 3PZ 0.06069 -0.11416 -0.03280 -0.01014 0.01889 112 4XX 0.00130 -0.00941 0.00760 0.00246 -0.00619 113 4YY 0.00038 0.00084 -0.01219 0.00278 -0.00399 114 4ZZ 0.00066 0.00559 0.00678 -0.00717 0.00915 115 4XY -0.00981 -0.01125 0.00068 -0.00033 -0.00312 116 4XZ -0.00982 -0.00252 0.00308 0.00570 -0.01276 117 4YZ 0.01006 -0.01132 0.00382 -0.00204 0.00325 118 14 H 1S -0.06149 -0.13918 0.06458 0.01832 -0.06721 119 2S -0.01784 -0.12494 0.06746 0.04701 -0.11832 120 15 H 1S 0.14063 -0.00335 0.03759 -0.04875 0.08658 121 2S 0.14963 0.00232 0.04292 -0.04231 0.10184 122 16 C 1S -0.00999 0.00302 0.00649 0.00204 0.00753 123 2S 0.02397 -0.00984 -0.01910 -0.00731 -0.00935 124 2PX 0.14176 0.16975 0.00746 0.05504 0.07889 125 2PY -0.01371 0.01027 -0.27372 0.09271 -0.01323 126 2PZ -0.17317 0.18129 -0.03446 0.01721 -0.03511 127 3S 0.05250 -0.02785 -0.00792 -0.01557 -0.09910 128 3PX 0.07492 0.08647 0.00316 0.01733 0.04013 129 3PY -0.01213 -0.00222 -0.13289 0.06110 -0.01255 130 3PZ -0.06069 0.11413 -0.03288 -0.01012 -0.01885 131 4XX -0.00129 0.00941 0.00760 0.00247 0.00621 132 4YY -0.00038 -0.00084 -0.01218 0.00278 0.00398 133 4ZZ -0.00066 -0.00559 0.00679 -0.00717 -0.00915 134 4XY -0.00981 -0.01125 -0.00067 0.00033 -0.00312 135 4XZ 0.00982 0.00251 0.00308 0.00570 0.01275 136 4YZ 0.01006 -0.01132 -0.00382 0.00204 0.00325 137 17 H 1S 0.06153 0.13920 0.06445 0.01833 0.06723 138 2S 0.01786 0.12496 0.06734 0.04702 0.11834 139 18 H 1S -0.14061 0.00341 0.03764 -0.04876 -0.08655 140 2S -0.14961 -0.00225 0.04297 -0.04234 -0.10177 141 19 O 1S -0.00440 -0.00152 0.00621 0.00387 -0.00232 142 2S 0.00431 0.00462 -0.01234 -0.00699 0.00183 143 2PX -0.17414 -0.06327 -0.06113 -0.10721 0.07196 144 2PY 0.09829 0.05450 -0.03247 -0.00043 -0.00158 145 2PZ 0.24696 0.11979 0.06055 0.16849 -0.07475 146 3S 0.03609 -0.00560 -0.02748 -0.02268 0.02596 147 3PX -0.13312 -0.04312 -0.04359 -0.07749 0.06062 148 3PY 0.06155 0.03941 -0.02185 0.00020 -0.00651 149 3PZ 0.16747 0.08428 0.04201 0.12561 -0.06624 150 4XX 0.00450 0.00313 0.00401 0.00662 0.00115 151 4YY -0.00626 -0.00197 0.00166 0.00057 -0.00071 152 4ZZ -0.00321 -0.00022 -0.00221 -0.00374 -0.00434 153 4XY 0.00615 0.00148 0.00085 0.00285 -0.00245 154 4XZ -0.00109 -0.00037 -0.00081 -0.00131 -0.00043 155 4YZ -0.01005 -0.00528 -0.00312 -0.00633 0.00288 156 20 O 1S 0.00440 0.00153 0.00621 0.00387 0.00233 157 2S -0.00431 -0.00464 -0.01234 -0.00699 -0.00184 158 2PX 0.17415 0.06323 -0.06115 -0.10718 -0.07168 159 2PY 0.09835 0.05456 0.03245 0.00041 -0.00156 160 2PZ -0.24696 -0.11973 0.06060 0.16845 0.07443 161 3S -0.03609 0.00557 -0.02748 -0.02268 -0.02606 162 3PX 0.13312 0.04308 -0.04360 -0.07747 -0.06039 163 3PY 0.06159 0.03945 0.02184 -0.00023 -0.00651 164 3PZ -0.16747 -0.08423 0.04204 0.12558 0.06598 165 4XX -0.00450 -0.00313 0.00401 0.00662 -0.00115 166 4YY 0.00626 0.00197 0.00166 0.00057 0.00071 167 4ZZ 0.00321 0.00022 -0.00221 -0.00374 0.00435 168 4XY 0.00615 0.00148 -0.00085 -0.00285 -0.00244 169 4XZ 0.00109 0.00036 -0.00081 -0.00131 0.00043 170 4YZ -0.01005 -0.00528 0.00312 0.00633 0.00287 171 21 C 1S 0.00000 0.00000 -0.00483 -0.00072 0.00000 172 2S 0.00000 0.00001 0.01383 0.00372 0.00001 173 2PX 0.00000 0.00001 0.03288 0.07149 -0.00005 174 2PY -0.01506 0.00163 0.00000 0.00001 -0.00730 175 2PZ 0.00000 -0.00004 -0.08194 -0.11324 0.00002 176 3S 0.00000 0.00001 0.01435 0.00063 0.00003 177 3PX 0.00000 0.00000 0.00509 0.00276 -0.00001 178 3PY 0.01074 0.00629 0.00000 0.00000 -0.01241 179 3PZ 0.00000 -0.00001 -0.02067 -0.01324 -0.00004 180 4XX 0.00000 0.00000 0.00861 0.01578 -0.00001 181 4YY 0.00000 0.00000 0.00006 0.00385 0.00000 182 4ZZ 0.00000 0.00000 -0.00936 -0.02004 0.00001 183 4XY -0.00912 -0.00346 0.00000 0.00000 0.00582 184 4XZ 0.00000 0.00000 0.00054 -0.00058 0.00000 185 4YZ 0.01719 0.00728 0.00000 0.00000 -0.00599 186 22 H 1S 0.00000 -0.00003 -0.05915 -0.10844 0.00007 187 2S 0.00000 -0.00003 -0.07279 -0.14170 0.00012 188 23 H 1S 0.00000 0.00002 0.04716 0.08540 -0.00007 189 2S 0.00000 0.00002 0.05042 0.11071 -0.00011 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00699 0.01019 0.08379 0.11232 1 1 C 1S -0.00195 0.00460 0.00662 0.02285 -0.02043 2 2S 0.00987 -0.00466 -0.01375 -0.05096 0.02314 3 2PX 0.15338 -0.12032 0.20348 0.03997 -0.07620 4 2PY 0.02326 -0.03531 0.00586 0.03602 -0.05710 5 2PZ -0.11243 0.10306 -0.15785 0.02654 -0.09757 6 3S 0.02455 -0.03350 0.00392 -0.24365 0.42058 7 3PX 0.12898 -0.17256 0.30038 0.08834 -0.15507 8 3PY 0.00704 -0.02143 0.06005 0.06201 -0.11730 9 3PZ -0.08397 0.14983 -0.17061 0.09418 -0.19305 10 4XX -0.00253 0.01610 0.00009 -0.00056 0.00122 11 4YY 0.00188 -0.00378 0.00175 -0.00387 -0.00097 12 4ZZ 0.00269 -0.00941 0.00077 0.00528 -0.00295 13 4XY 0.00497 -0.00830 -0.01074 0.00493 -0.00732 14 4XZ 0.00085 0.00539 0.00099 0.00230 -0.00122 15 4YZ -0.00559 0.01375 0.00903 0.00596 -0.00807 16 2 C 1S -0.00471 -0.02868 -0.00878 0.02362 -0.04188 17 2S 0.02219 0.05170 0.04379 -0.04895 0.06230 18 2PX -0.03723 0.29286 0.00754 -0.00130 0.03378 19 2PY -0.00643 0.09312 0.01672 0.07478 -0.08531 20 2PZ 0.02575 -0.18158 -0.01156 0.00264 -0.01082 21 3S -0.04328 0.21337 -0.08600 -0.26255 0.59802 22 3PX -0.01532 0.37272 0.00101 0.00394 0.12809 23 3PY -0.03919 0.10306 -0.02712 0.16935 -0.23973 24 3PZ 0.04483 -0.21543 -0.03714 0.04885 0.06926 25 4XX -0.01125 0.00017 -0.01993 -0.00063 -0.00327 26 4YY 0.00295 -0.00194 0.00423 0.00824 -0.00911 27 4ZZ 0.00570 -0.00745 0.01353 -0.00331 0.00293 28 4XY -0.00115 -0.00501 -0.00004 -0.00251 0.00055 29 4XZ 0.00523 0.00385 0.00879 -0.00656 -0.00084 30 4YZ -0.00006 0.00467 0.00027 0.00384 0.00171 31 3 C 1S -0.00473 -0.02868 0.00882 0.02362 -0.04189 32 2S 0.02223 0.05165 -0.04385 -0.04894 0.06231 33 2PX -0.03689 0.29282 -0.00789 -0.00127 0.03382 34 2PY 0.00633 -0.09312 0.01684 -0.07481 0.08531 35 2PZ 0.02553 -0.18156 0.01180 0.00261 -0.01081 36 3S -0.04323 0.21356 0.08576 -0.26265 0.59800 37 3PX -0.01503 0.37270 -0.00152 0.00401 0.12816 38 3PY 0.03918 -0.10312 -0.02698 -0.16937 0.23977 39 3PZ 0.04464 -0.21537 0.03743 0.04879 0.06928 40 4XX -0.01126 0.00020 0.01993 -0.00062 -0.00327 41 4YY 0.00295 -0.00195 -0.00423 0.00824 -0.00911 42 4ZZ 0.00571 -0.00747 -0.01352 -0.00332 0.00293 43 4XY 0.00115 0.00500 -0.00005 0.00252 -0.00055 44 4XZ 0.00523 0.00384 -0.00879 -0.00656 -0.00084 45 4YZ 0.00006 -0.00467 0.00028 -0.00384 -0.00171 46 4 C 1S -0.00195 0.00460 -0.00663 0.02284 -0.02044 47 2S 0.00984 -0.00464 0.01376 -0.05094 0.02314 48 2PX 0.15355 -0.12053 -0.20335 0.03991 -0.07622 49 2PY -0.02331 0.03532 0.00584 -0.03603 0.05712 50 2PZ -0.11264 0.10322 0.15772 0.02658 -0.09754 51 3S 0.02464 -0.03353 -0.00386 -0.24357 0.42069 52 3PX 0.12917 -0.17288 -0.30017 0.08826 -0.15507 53 3PY -0.00716 0.02152 0.06006 -0.06202 0.11732 54 3PZ -0.08409 0.15000 0.17042 0.09428 -0.19300 55 4XX -0.00251 0.01610 -0.00012 -0.00056 0.00123 56 4YY 0.00188 -0.00378 -0.00175 -0.00387 -0.00098 57 4ZZ 0.00268 -0.00941 -0.00075 0.00528 -0.00295 58 4XY -0.00496 0.00829 -0.01075 -0.00494 0.00732 59 4XZ 0.00085 0.00539 -0.00099 0.00230 -0.00121 60 4YZ 0.00558 -0.01374 0.00905 -0.00596 0.00807 61 5 H 1S -0.00342 0.02131 0.01090 0.02993 -0.02733 62 2S -0.00401 0.06251 0.06745 0.37816 -0.61044 63 6 H 1S -0.00339 0.02130 -0.01093 0.02993 -0.02733 64 2S -0.00393 0.06243 -0.06756 0.37815 -0.61045 65 7 C 1S 0.01561 0.01169 0.05211 0.01389 -0.00961 66 2S -0.02636 -0.03790 -0.11163 -0.04163 0.00099 67 2PX 0.22005 0.15883 0.23721 0.01564 -0.06761 68 2PY 0.08634 0.03389 0.07430 0.03084 -0.05608 69 2PZ -0.17716 -0.09921 -0.20972 0.03481 -0.11981 70 3S -0.11583 0.00269 -0.27486 -0.14089 0.29369 71 3PX 0.14342 0.20324 0.31497 0.07921 -0.14867 72 3PY 0.07614 0.00790 0.23625 0.04992 -0.12636 73 3PZ -0.13610 -0.08008 -0.11702 0.10459 -0.27844 74 4XX -0.00839 0.00552 0.00421 0.00188 0.00358 75 4YY 0.00092 -0.00096 0.00407 -0.00079 -0.00558 76 4ZZ 0.01024 0.00183 0.00642 0.00347 -0.00129 77 4XY 0.01161 0.01368 -0.01145 0.00154 -0.00287 78 4XZ 0.00281 -0.01141 0.00576 -0.00155 0.00412 79 4YZ -0.01257 -0.01065 0.00816 0.00258 -0.01277 80 8 H 1S 0.00989 -0.02410 0.06325 0.00918 -0.03360 81 2S 0.04022 -0.05963 0.35374 0.28063 -0.60421 82 9 C 1S 0.01561 0.01163 -0.05213 0.01390 -0.00960 83 2S -0.02637 -0.03776 0.11169 -0.04165 0.00095 84 2PX 0.21995 0.15852 -0.23742 0.01567 -0.06760 85 2PY -0.08633 -0.03378 0.07431 -0.03085 0.05606 86 2PZ -0.17703 -0.09894 0.20983 0.03479 -0.11986 87 3S -0.11585 0.00297 0.27489 -0.14093 0.29367 88 3PX 0.14331 0.20286 -0.31524 0.07928 -0.14862 89 3PY -0.07610 -0.00763 0.23625 -0.04995 0.12629 90 3PZ -0.13601 -0.07994 0.11713 0.10462 -0.27847 91 4XX -0.00837 0.00551 -0.00422 0.00188 0.00358 92 4YY 0.00091 -0.00097 -0.00407 -0.00079 -0.00558 93 4ZZ 0.01024 0.00183 -0.00641 0.00347 -0.00128 94 4XY -0.01162 -0.01369 -0.01143 -0.00153 0.00287 95 4XZ 0.00280 -0.01142 -0.00574 -0.00155 0.00413 96 4YZ 0.01258 0.01067 0.00815 -0.00259 0.01277 97 10 H 1S 0.00980 -0.02419 -0.06323 0.00918 -0.03358 98 2S 0.04013 -0.06006 -0.35371 0.28068 -0.60412 99 11 H 1S 0.01302 -0.01335 -0.01335 0.02888 -0.02885 100 2S 0.00686 -0.05556 -0.01293 0.42890 -0.62084 101 12 H 1S 0.01304 -0.01334 0.01335 0.02888 -0.02885 102 2S 0.00692 -0.05553 0.01293 0.42885 -0.62079 103 13 C 1S -0.01157 0.01411 0.01541 0.05242 0.00920 104 2S 0.02705 -0.02560 -0.03229 -0.07738 -0.00302 105 2PX -0.00745 0.01030 0.02049 -0.09419 -0.10187 106 2PY -0.00756 0.01787 -0.02728 -0.05154 -0.02530 107 2PZ -0.04300 0.02632 0.05412 -0.08097 0.00527 108 3S 0.03924 -0.12995 -0.14370 -0.73834 -0.26471 109 3PX -0.01338 0.01227 0.05386 -0.18145 -0.21141 110 3PY -0.00262 -0.01358 -0.04796 -0.19722 -0.15838 111 3PZ -0.03372 0.01990 0.04196 -0.16108 0.07279 112 4XX -0.00183 -0.00650 0.00244 0.01073 0.00045 113 4YY 0.00255 -0.00565 -0.00081 -0.00369 -0.00067 114 4ZZ -0.00267 0.01495 -0.00076 0.00228 -0.00187 115 4XY 0.00040 0.00587 0.00101 0.00322 0.00055 116 4XZ 0.00392 -0.01388 -0.00243 0.00026 0.00083 117 4YZ -0.00099 0.00202 0.00226 0.00681 -0.00837 118 14 H 1S 0.00218 -0.02834 0.00552 0.03639 0.00738 119 2S 0.02543 -0.04312 0.00654 0.67012 0.35014 120 15 H 1S -0.01959 0.06087 0.01280 0.01248 -0.01631 121 2S -0.04983 0.20041 0.09812 0.34462 -0.17667 122 16 C 1S -0.01156 0.01410 -0.01543 0.05242 0.00920 123 2S 0.02704 -0.02557 0.03233 -0.07737 -0.00302 124 2PX -0.00735 0.01028 -0.02052 -0.09420 -0.10190 125 2PY 0.00756 -0.01793 -0.02724 0.05153 0.02530 126 2PZ -0.04304 0.02624 -0.05414 -0.08094 0.00529 127 3S 0.03907 -0.12986 0.14387 -0.73826 -0.26478 128 3PX -0.01334 0.01219 -0.05390 -0.18145 -0.21140 129 3PY 0.00260 0.01347 -0.04797 0.19718 0.15832 130 3PZ -0.03374 0.01979 -0.04196 -0.16090 0.07298 131 4XX -0.00182 -0.00651 -0.00243 0.01073 0.00045 132 4YY 0.00255 -0.00565 0.00082 -0.00368 -0.00067 133 4ZZ -0.00268 0.01496 0.00074 0.00227 -0.00187 134 4XY -0.00040 -0.00587 0.00102 -0.00322 -0.00055 135 4XZ 0.00394 -0.01387 0.00245 0.00026 0.00083 136 4YZ 0.00100 -0.00202 0.00226 -0.00682 0.00837 137 17 H 1S 0.00228 -0.02837 -0.00547 0.03639 0.00739 138 2S 0.02562 -0.04313 -0.00645 0.66997 0.35017 139 18 H 1S -0.01971 0.06087 -0.01288 0.01247 -0.01632 140 2S -0.04996 0.20033 -0.09843 0.34456 -0.17675 141 19 O 1S -0.00599 0.00575 0.01755 0.01155 -0.00909 142 2S 0.00548 -0.00826 -0.04327 -0.03193 0.00994 143 2PX -0.18577 -0.01605 0.12507 0.01591 -0.06026 144 2PY 0.02662 0.01482 0.01591 0.01248 -0.02724 145 2PZ 0.21705 0.08066 -0.08201 0.00358 -0.00482 146 3S 0.06526 -0.07385 -0.11188 -0.11299 0.12156 147 3PX -0.15616 -0.00513 0.10861 0.03681 -0.07008 148 3PY 0.01185 0.02618 0.00819 0.07042 -0.05142 149 3PZ 0.17788 0.09781 -0.09534 0.04666 0.02239 150 4XX -0.00410 -0.00186 0.01483 -0.00271 -0.00461 151 4YY -0.00348 0.00090 -0.00163 -0.00300 -0.00383 152 4ZZ -0.00104 0.00592 -0.00725 -0.00047 -0.00323 153 4XY 0.00705 -0.00053 -0.00326 -0.00059 -0.00353 154 4XZ 0.00027 -0.00120 0.00156 -0.01156 -0.00506 155 4YZ -0.00293 0.00122 0.00246 0.00326 0.00296 156 20 O 1S -0.00598 0.00573 -0.01756 0.01154 -0.00906 157 2S 0.00548 -0.00821 0.04328 -0.03192 0.00991 158 2PX -0.18586 -0.01622 -0.12506 0.01592 -0.06026 159 2PY -0.02667 -0.01482 0.01592 -0.01248 0.02721 160 2PZ 0.21714 0.08078 0.08192 0.00358 -0.00485 161 3S 0.06520 -0.07374 0.11199 -0.11293 0.12132 162 3PX -0.15623 -0.00527 -0.10861 0.03683 -0.07010 163 3PY -0.01190 -0.02619 0.00821 -0.07041 0.05135 164 3PZ 0.17797 0.09795 0.09523 0.04663 0.02233 165 4XX -0.00410 -0.00188 -0.01483 -0.00271 -0.00460 166 4YY -0.00348 0.00090 0.00163 -0.00300 -0.00382 167 4ZZ -0.00103 0.00593 0.00724 -0.00047 -0.00322 168 4XY -0.00705 0.00053 -0.00326 0.00059 0.00354 169 4XZ 0.00027 -0.00120 -0.00156 -0.01156 -0.00506 170 4YZ 0.00294 -0.00122 0.00246 -0.00326 -0.00296 171 21 C 1S 0.00840 -0.00001 0.00000 0.05871 0.04879 172 2S -0.02049 -0.00328 0.00000 -0.10857 -0.07177 173 2PX 0.07240 0.00106 0.00000 -0.05296 -0.05271 174 2PY -0.00001 0.00003 0.06579 0.00003 -0.00004 175 2PZ -0.02597 0.02195 -0.00001 -0.19215 -0.16880 176 3S -0.04373 0.02255 -0.00002 -0.80837 -0.80857 177 3PX 0.01174 0.01859 -0.00001 -0.17750 -0.14511 178 3PY -0.00002 0.00006 0.11938 0.00008 -0.00010 179 3PZ 0.05638 0.04089 -0.00002 -0.48223 -0.43516 180 4XX 0.01838 0.00011 0.00000 0.01076 0.00338 181 4YY 0.00230 0.00338 0.00000 0.00118 -0.00217 182 4ZZ -0.01983 -0.00331 0.00000 0.00491 0.00638 183 4XY 0.00000 0.00001 0.01363 0.00000 0.00000 184 4XZ 0.00046 0.00052 0.00000 -0.00823 -0.00557 185 4YZ 0.00000 0.00000 -0.00627 0.00000 0.00000 186 22 H 1S -0.08858 -0.01615 0.00001 0.02914 0.04104 187 2S -0.16275 -0.08591 0.00006 0.84944 0.84396 188 23 H 1S 0.09039 0.00386 0.00000 0.03349 0.02901 189 2S 0.14834 0.00358 0.00000 0.46149 0.42994 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12247 0.12316 0.13517 0.14424 1 1 C 1S -0.01469 0.01329 -0.03551 -0.01152 0.01724 2 2S 0.02925 -0.03686 0.05313 0.02270 -0.04592 3 2PX -0.20626 0.06430 -0.03860 -0.04249 -0.01093 4 2PY 0.01538 -0.01238 -0.04977 -0.01765 0.02893 5 2PZ 0.17846 -0.06623 -0.10283 0.00495 0.07770 6 3S 0.08373 -0.07432 0.54973 0.13733 -0.28549 7 3PX -0.36935 0.17293 -0.09696 -0.06048 0.04034 8 3PY -0.00919 0.03514 -0.19857 -0.03519 0.12844 9 3PZ 0.25905 -0.09536 -0.21151 -0.02207 0.10534 10 4XX 0.00911 -0.00566 -0.00668 -0.00170 0.00608 11 4YY -0.00705 0.00493 0.00451 0.00139 -0.00422 12 4ZZ -0.00669 0.00217 -0.00544 -0.00081 -0.00409 13 4XY 0.00975 -0.00313 -0.00603 -0.00813 0.00192 14 4XZ 0.00165 -0.00402 -0.00389 -0.00212 -0.00251 15 4YZ -0.00496 0.00064 -0.00978 0.00140 0.00319 16 2 C 1S -0.01242 0.01043 0.00400 -0.00801 -0.01008 17 2S 0.02189 -0.01827 -0.01692 0.02438 0.01474 18 2PX 0.20674 -0.13170 -0.04390 0.02639 0.03316 19 2PY 0.06489 -0.07534 -0.06340 -0.02526 0.00231 20 2PZ -0.09824 0.06741 -0.02152 -0.02582 0.01731 21 3S 0.13126 -0.09163 -0.00486 0.04225 0.14371 22 3PX 0.26586 -0.25718 -0.07714 0.11182 -0.05452 23 3PY 0.13982 -0.21400 -0.13686 -0.09399 -0.02003 24 3PZ -0.14779 0.00972 0.04863 -0.18960 -0.00185 25 4XX 0.00751 -0.00129 0.00521 -0.00037 -0.00388 26 4YY 0.00258 -0.00277 -0.00863 -0.00710 0.00507 27 4ZZ -0.01374 0.00790 0.00153 0.00657 -0.00244 28 4XY -0.00787 0.00720 0.01053 -0.00574 0.00282 29 4XZ 0.00241 -0.00424 0.00488 0.00070 0.00048 30 4YZ 0.00725 -0.00381 0.00076 0.00432 -0.00346 31 3 C 1S 0.01241 -0.01041 0.00410 -0.00801 -0.01004 32 2S -0.02186 0.01816 -0.01711 0.02439 0.01467 33 2PX -0.20666 0.13135 -0.04525 0.02645 0.03317 34 2PY 0.06481 -0.07483 0.06414 0.02519 -0.00257 35 2PZ 0.09828 -0.06760 -0.02084 -0.02584 0.01731 36 3S -0.13121 0.09176 -0.00568 0.04204 0.14285 37 3PX -0.26570 0.25659 -0.07959 0.11188 -0.05451 38 3PY 0.13966 -0.21288 0.13877 0.09388 0.01927 39 3PZ 0.14775 -0.00936 0.04897 -0.18968 -0.00187 40 4XX -0.00752 0.00134 0.00519 -0.00037 -0.00387 41 4YY -0.00256 0.00270 -0.00865 -0.00709 0.00507 42 4ZZ 0.01374 -0.00789 0.00161 0.00656 -0.00245 43 4XY -0.00785 0.00712 -0.01060 0.00574 -0.00282 44 4XZ -0.00242 0.00428 0.00485 0.00070 0.00048 45 4YZ 0.00725 -0.00381 -0.00073 -0.00433 0.00346 46 4 C 1S 0.01474 -0.01357 -0.03539 -0.01151 0.01726 47 2S -0.02935 0.03730 0.05280 0.02269 -0.04595 48 2PX 0.20628 -0.06461 -0.03775 -0.04253 -0.01093 49 2PY 0.01530 -0.01196 0.04993 0.01763 -0.02902 50 2PZ -0.17829 0.06539 -0.10363 0.00502 0.07782 51 3S -0.08451 0.07877 0.54897 0.13717 -0.28610 52 3PX 0.36946 -0.17371 -0.09500 -0.06047 0.04045 53 3PY -0.00950 0.03676 0.19839 0.03515 -0.12835 54 3PZ -0.25876 0.09365 -0.21269 -0.02187 0.10567 55 4XX -0.00909 0.00561 -0.00674 -0.00169 0.00609 56 4YY 0.00703 -0.00489 0.00456 0.00139 -0.00423 57 4ZZ 0.00669 -0.00222 -0.00541 -0.00081 -0.00409 58 4XY 0.00974 -0.00308 0.00607 0.00813 -0.00192 59 4XZ -0.00164 0.00400 -0.00392 -0.00211 -0.00251 60 4YZ -0.00498 0.00071 0.00977 -0.00140 -0.00318 61 5 H 1S -0.01552 -0.00659 -0.05051 -0.02521 0.00284 62 2S -0.04191 0.04430 -0.71017 -0.19455 0.35498 63 6 H 1S 0.01559 0.00620 -0.05055 -0.02521 0.00284 64 2S 0.04291 -0.05005 -0.70984 -0.19430 0.35558 65 7 C 1S 0.04795 -0.00478 0.00441 0.02435 0.04018 66 2S -0.10826 0.00038 -0.02732 -0.02954 -0.08330 67 2PX 0.06046 -0.25232 0.06402 0.06633 -0.11905 68 2PY 0.09224 0.04990 0.00962 0.09772 0.05143 69 2PZ -0.10925 0.05742 0.07980 0.17976 -0.10598 70 3S -0.37778 0.13561 -0.07424 -0.54020 -0.46643 71 3PX 0.18589 -0.44149 0.14954 0.22743 -0.28794 72 3PY 0.15628 0.23163 0.04309 0.24364 0.21892 73 3PZ 0.02090 0.07149 0.19138 0.38937 -0.20660 74 4XX 0.00753 -0.00246 -0.00619 0.00002 0.00834 75 4YY -0.00150 -0.00781 -0.00047 0.00530 -0.01141 76 4ZZ 0.00678 0.00150 0.00663 0.00097 0.00472 77 4XY 0.00013 0.01187 0.00428 0.01083 -0.01372 78 4XZ 0.00121 0.00904 -0.00762 0.00082 0.01365 79 4YZ 0.00253 -0.00006 0.01331 0.01507 -0.01041 80 8 H 1S 0.04682 0.03246 0.03810 0.05617 -0.00896 81 2S 0.41290 0.11925 0.35409 0.94722 0.08333 82 9 C 1S -0.04793 0.00480 0.00428 0.02437 0.04024 83 2S 0.10827 -0.00056 -0.02712 -0.02955 -0.08338 84 2PX -0.06063 0.25286 0.06194 0.06636 -0.11904 85 2PY 0.09219 0.04988 -0.00987 -0.09778 -0.05144 86 2PZ 0.10914 -0.05681 0.08042 0.17973 -0.10586 87 3S 0.37760 -0.13593 -0.07245 -0.54039 -0.46744 88 3PX -0.18625 0.44272 0.14573 0.22748 -0.28775 89 3PY 0.15622 0.23141 -0.04469 -0.24371 -0.21879 90 3PZ -0.02117 -0.06999 0.19185 0.38937 -0.20608 91 4XX -0.00752 0.00241 -0.00623 0.00002 0.00835 92 4YY 0.00149 0.00781 -0.00052 0.00530 -0.01141 93 4ZZ -0.00679 -0.00145 0.00663 0.00097 0.00473 94 4XY 0.00014 0.01183 -0.00437 -0.01083 0.01372 95 4XZ -0.00119 -0.00910 -0.00756 0.00081 0.01366 96 4YZ 0.00255 -0.00016 -0.01331 -0.01507 0.01041 97 10 H 1S -0.04687 -0.03216 0.03828 0.05617 -0.00896 98 2S -0.41323 -0.11676 0.35424 0.94736 0.08426 99 11 H 1S -0.01966 0.01709 -0.02660 -0.02467 0.01512 100 2S -0.09642 0.19841 -0.19899 -0.22079 -0.05238 101 12 H 1S 0.01970 -0.01731 -0.02643 -0.02469 0.01509 102 2S 0.09666 -0.20015 -0.19717 -0.22105 -0.05370 103 13 C 1S 0.00822 0.02089 0.01863 -0.03955 -0.00564 104 2S -0.00741 -0.00501 -0.01714 0.04340 0.00175 105 2PX -0.04539 -0.02597 0.11934 -0.11345 0.09430 106 2PY 0.05818 -0.05304 -0.02560 0.06762 0.01914 107 2PZ -0.02593 -0.01228 -0.14050 0.08816 0.01753 108 3S -0.13026 -0.44881 -0.39939 0.70599 0.14596 109 3PX -0.14951 -0.08433 0.34186 -0.30784 0.28077 110 3PY 0.15464 -0.10115 -0.13657 0.19192 0.03921 111 3PZ -0.04660 0.01113 -0.36408 0.20458 0.03935 112 4XX 0.00359 0.00006 0.00593 -0.00341 -0.00482 113 4YY 0.00718 -0.00133 0.00095 -0.00205 -0.00171 114 4ZZ -0.00924 0.00874 -0.00223 -0.00287 0.00399 115 4XY -0.00507 0.00117 -0.01140 0.00253 -0.00577 116 4XZ 0.00817 -0.00746 -0.01276 -0.00043 0.00028 117 4YZ -0.00192 0.00065 0.00399 -0.00403 -0.00053 118 14 H 1S 0.02407 -0.01421 -0.03243 0.00355 -0.02959 119 2S 0.18910 0.24126 -0.18619 -0.04949 -0.45192 120 15 H 1S -0.04446 0.03884 0.06327 -0.02405 0.01625 121 2S -0.19432 0.21273 0.88163 -0.81910 0.17510 122 16 C 1S -0.00826 -0.02074 0.01878 -0.03953 -0.00565 123 2S 0.00745 0.00487 -0.01717 0.04339 0.00172 124 2PX 0.04515 0.02691 0.11915 -0.11346 0.09433 125 2PY 0.05814 -0.05284 0.02617 -0.06769 -0.01924 126 2PZ 0.02615 0.01118 -0.14057 0.08817 0.01757 127 3S 0.13092 0.44567 -0.40257 0.70576 0.14639 128 3PX 0.14886 0.08699 0.34118 -0.30782 0.28088 129 3PY 0.15444 -0.10005 0.13781 -0.19210 -0.03918 130 3PZ 0.04724 -0.01401 -0.36403 0.20473 0.03932 131 4XX -0.00361 -0.00001 0.00592 -0.00341 -0.00483 132 4YY -0.00718 0.00134 0.00093 -0.00205 -0.00170 133 4ZZ 0.00925 -0.00876 -0.00214 -0.00287 0.00398 134 4XY -0.00508 0.00126 0.01138 -0.00253 0.00577 135 4XZ -0.00815 0.00736 -0.01283 -0.00043 0.00029 136 4YZ -0.00191 0.00062 -0.00399 0.00403 0.00053 137 17 H 1S -0.02402 0.01396 -0.03258 0.00355 -0.02961 138 2S -0.18871 -0.24268 -0.18449 -0.04942 -0.45219 139 18 H 1S 0.04435 -0.03834 0.06364 -0.02406 0.01624 140 2S 0.19273 -0.20584 0.88354 -0.81921 0.17488 141 19 O 1S 0.04222 0.06544 0.01837 0.00217 -0.04983 142 2S -0.06939 -0.08855 -0.03244 -0.01869 0.07547 143 2PX -0.00195 -0.09425 0.07760 0.07938 -0.09372 144 2PY 0.07130 0.08583 0.04902 -0.00009 -0.07174 145 2PZ -0.07571 -0.04186 0.01119 0.03753 -0.10710 146 3S -0.44586 -0.81522 -0.23381 -0.00215 0.59800 147 3PX -0.05149 -0.13153 0.12613 0.14090 -0.12564 148 3PY 0.13393 0.21725 0.10545 0.02037 -0.15243 149 3PZ -0.13526 -0.06364 0.01458 0.05124 -0.19978 150 4XX 0.02418 0.02284 0.00571 -0.00588 -0.02160 151 4YY 0.00311 0.01306 -0.00006 -0.00295 -0.01108 152 4ZZ 0.01338 0.03608 0.00561 -0.00764 -0.01768 153 4XY 0.00078 -0.00035 0.00395 0.00725 0.00874 154 4XZ 0.00908 0.00780 -0.00541 -0.00309 -0.00243 155 4YZ 0.00293 0.00177 -0.00259 0.00064 -0.00283 156 20 O 1S -0.04228 -0.06529 0.01882 0.00217 -0.04984 157 2S 0.06948 0.08828 -0.03301 -0.01869 0.07547 158 2PX 0.00178 0.09488 0.07686 0.07938 -0.09372 159 2PY 0.07141 0.08544 -0.04957 0.00008 0.07172 160 2PZ 0.07568 0.04201 0.01098 0.03752 -0.10702 161 3S 0.44655 0.81327 -0.23947 -0.00220 0.59817 162 3PX 0.05123 0.13255 0.12518 0.14088 -0.12568 163 3PY 0.13417 0.21641 -0.10693 -0.02040 0.15248 164 3PZ 0.13522 0.06387 0.01428 0.05122 -0.19966 165 4XX -0.02420 -0.02279 0.00584 -0.00588 -0.02160 166 4YY -0.00312 -0.01306 0.00004 -0.00295 -0.01109 167 4ZZ -0.01340 -0.03603 0.00587 -0.00764 -0.01768 168 4XY 0.00078 -0.00038 -0.00395 -0.00725 -0.00875 169 4XZ -0.00908 -0.00784 -0.00536 -0.00309 -0.00242 170 4YZ 0.00293 0.00180 0.00258 -0.00064 0.00283 171 21 C 1S 0.00002 0.00003 0.00922 0.05793 0.06459 172 2S -0.00001 -0.00016 -0.04201 -0.09731 -0.09102 173 2PX 0.00005 -0.00031 -0.09024 -0.07809 -0.24184 174 2PY 0.22812 0.34654 -0.00118 -0.00002 0.00001 175 2PZ -0.00002 0.00018 0.03442 0.03545 0.13727 176 3S -0.00034 -0.00024 -0.08875 -0.79182 -0.99103 177 3PX 0.00022 -0.00123 -0.33428 -0.13279 -0.61809 178 3PY 0.62465 0.89013 -0.00298 -0.00005 0.00000 179 3PZ -0.00004 0.00038 0.07133 0.07102 0.31596 180 4XX 0.00000 0.00001 0.00475 0.00394 0.01355 181 4YY 0.00000 0.00000 0.00131 0.00812 -0.00621 182 4ZZ 0.00001 -0.00001 -0.00352 0.00275 0.00523 183 4XY 0.01713 0.01393 -0.00004 0.00000 0.00000 184 4XZ 0.00001 -0.00002 -0.00444 0.00494 0.00598 185 4YZ 0.01047 0.02310 -0.00008 0.00000 0.00000 186 22 H 1S 0.00003 -0.00006 -0.01377 0.00902 0.02089 187 2S 0.00037 -0.00065 -0.15928 0.24446 -0.09558 188 23 H 1S 0.00000 0.00004 0.01443 0.00763 0.07891 189 2S -0.00011 0.00164 0.46070 0.59980 1.41908 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16394 0.17144 0.17765 0.19270 1 1 C 1S -0.02426 0.01341 0.03540 0.04226 -0.05794 2 2S 0.03792 0.03153 -0.03291 -0.06382 0.07418 3 2PX -0.06624 0.07769 0.04043 -0.02960 -0.07377 4 2PY -0.06668 0.04459 0.08609 -0.01235 -0.06307 5 2PZ -0.06133 0.00046 0.03381 0.05977 -0.06876 6 3S 0.58908 -0.40558 -0.73678 -0.58843 0.87171 7 3PX -0.25318 0.05584 0.05157 0.06337 -0.24377 8 3PY 0.06273 0.14057 0.35774 0.05289 -0.20154 9 3PZ -0.23351 0.02448 0.02644 0.27869 -0.43093 10 4XX -0.00007 -0.00263 -0.00019 -0.00112 -0.00857 11 4YY 0.00806 0.00632 -0.00049 0.01160 -0.00477 12 4ZZ -0.00483 0.00783 0.00684 -0.00001 -0.00218 13 4XY 0.00076 0.00554 0.00138 0.00028 0.00198 14 4XZ 0.00005 0.00677 0.00325 -0.00108 -0.00454 15 4YZ 0.00102 -0.00218 -0.00822 -0.00325 0.00261 16 2 C 1S -0.04502 -0.01274 -0.08277 -0.00567 0.01577 17 2S 0.06343 0.01535 0.10001 0.03023 -0.05212 18 2PX 0.07399 -0.05073 -0.02173 -0.03491 -0.00216 19 2PY -0.20028 -0.00294 -0.07371 -0.05769 -0.07590 20 2PZ -0.04241 0.03330 0.10836 -0.03267 0.03257 21 3S 0.86589 0.25138 1.44161 -0.00790 0.00396 22 3PX 0.12914 -0.09737 -0.09350 -0.07813 0.09263 23 3PY -0.60182 0.06286 -0.25387 -0.33133 -0.02703 24 3PZ -0.00893 0.04845 0.22285 -0.36988 0.04459 25 4XX -0.00487 0.00114 -0.00528 0.00107 0.00506 26 4YY -0.00187 0.00042 -0.00065 0.00267 -0.01113 27 4ZZ -0.00170 -0.00449 -0.01047 -0.00256 0.00737 28 4XY 0.00121 -0.00341 0.00076 0.00455 -0.00474 29 4XZ 0.00652 -0.00018 -0.00084 -0.00032 0.00377 30 4YZ -0.00442 -0.00439 -0.00510 0.01351 -0.00338 31 3 C 1S 0.04504 -0.01272 -0.08276 0.00568 -0.01577 32 2S -0.06345 0.01532 0.09998 -0.03024 0.05213 33 2PX -0.07406 -0.05080 -0.02174 0.03493 0.00215 34 2PY -0.20027 0.00292 0.07367 -0.05771 -0.07587 35 2PZ 0.04234 0.03333 0.10838 0.03263 -0.03257 36 3S -0.86620 0.25124 1.44150 0.00765 -0.00383 37 3PX -0.12921 -0.09752 -0.09352 0.07810 -0.09259 38 3PY -0.60183 -0.06306 0.25372 -0.33142 -0.02690 39 3PZ 0.00885 0.04846 0.22295 0.36972 -0.04451 40 4XX 0.00488 0.00115 -0.00527 -0.00106 -0.00506 41 4YY 0.00187 0.00041 -0.00066 -0.00267 0.01113 42 4ZZ 0.00171 -0.00448 -0.01047 0.00257 -0.00737 43 4XY 0.00122 0.00341 -0.00076 0.00455 -0.00474 44 4XZ -0.00652 -0.00018 -0.00084 0.00032 -0.00377 45 4YZ -0.00442 0.00439 0.00510 0.01351 -0.00338 46 4 C 1S 0.02423 0.01342 0.03540 -0.04226 0.05795 47 2S -0.03787 0.03153 -0.03290 0.06380 -0.07420 48 2PX 0.06622 0.07773 0.04044 0.02960 0.07377 49 2PY -0.06665 -0.04461 -0.08610 -0.01234 -0.06309 50 2PZ 0.06120 0.00044 0.03380 -0.05978 0.06877 51 3S -0.58856 -0.40578 -0.73683 0.58850 -0.87173 52 3PX 0.25311 0.05587 0.05155 -0.06337 0.24378 53 3PY 0.06289 -0.14053 -0.35771 0.05296 -0.20167 54 3PZ 0.23335 0.02437 0.02638 -0.27865 0.43097 55 4XX 0.00007 -0.00263 -0.00019 0.00112 0.00857 56 4YY -0.00806 0.00632 -0.00049 -0.01160 0.00477 57 4ZZ 0.00483 0.00783 0.00684 0.00000 0.00218 58 4XY 0.00076 -0.00554 -0.00138 0.00028 0.00198 59 4XZ -0.00005 0.00677 0.00325 0.00108 0.00454 60 4YZ 0.00102 0.00217 0.00822 -0.00325 0.00261 61 5 H 1S -0.00645 0.03753 0.01574 0.00140 -0.04622 62 2S -0.59166 0.33121 0.60686 0.47285 -1.01043 63 6 H 1S 0.00643 0.03753 0.01574 -0.00140 0.04622 64 2S 0.59104 0.33124 0.60687 -0.47288 1.01058 65 7 C 1S -0.03256 -0.05606 -0.00411 0.01466 0.06493 66 2S 0.03715 0.09081 0.01993 -0.01502 -0.09275 67 2PX 0.05908 0.06276 0.05492 0.02288 -0.02880 68 2PY -0.01607 -0.12469 -0.02488 -0.03174 0.01153 69 2PZ -0.13287 0.01298 0.08416 0.07703 0.20248 70 3S 0.64272 0.90722 -0.10954 -0.25886 -1.08651 71 3PX -0.00631 0.24257 0.12473 0.14355 0.17586 72 3PY 0.04381 -0.44253 0.09524 0.02060 0.01109 73 3PZ -0.45753 0.03544 0.16418 0.30122 0.68650 74 4XX -0.00608 -0.00893 -0.00391 0.00026 0.00874 75 4YY -0.00409 0.00892 -0.00009 0.01066 0.01365 76 4ZZ 0.00078 -0.00113 0.00303 -0.00264 -0.00179 77 4XY -0.00229 0.00448 0.00853 -0.00277 0.00029 78 4XZ -0.00459 -0.01416 -0.00531 0.00129 0.00699 79 4YZ 0.00612 0.01154 0.00978 -0.00383 -0.01065 80 8 H 1S 0.00140 -0.00534 0.04189 -0.00119 0.01944 81 2S -0.65985 -0.66003 0.32090 0.36225 1.14817 82 9 C 1S 0.03252 -0.05606 -0.00412 -0.01466 -0.06492 83 2S -0.03707 0.09083 0.01994 0.01501 0.09272 84 2PX -0.05899 0.06273 0.05490 -0.02287 0.02878 85 2PY -0.01604 0.12471 0.02485 -0.03174 0.01153 86 2PZ 0.13295 0.01305 0.08417 -0.07704 -0.20252 87 3S -0.64220 0.90718 -0.10949 0.25886 1.08638 88 3PX 0.00652 0.24254 0.12468 -0.14354 -0.17592 89 3PY 0.04398 0.44257 -0.09531 0.02068 0.01117 90 3PZ 0.45770 0.03561 0.16418 -0.30122 -0.68658 91 4XX 0.00607 -0.00893 -0.00391 -0.00026 -0.00873 92 4YY 0.00410 0.00892 -0.00009 -0.01066 -0.01365 93 4ZZ -0.00078 -0.00113 0.00303 0.00264 0.00178 94 4XY -0.00230 -0.00448 -0.00853 -0.00277 0.00029 95 4XZ 0.00458 -0.01416 -0.00531 -0.00130 -0.00699 96 4YZ 0.00612 -0.01154 -0.00978 -0.00384 -0.01064 97 10 H 1S -0.00141 -0.00535 0.04189 0.00118 -0.01946 98 2S 0.65965 -0.65999 0.32092 -0.36225 -1.14816 99 11 H 1S 0.02117 0.00172 -0.02368 -0.01787 0.04066 100 2S 1.13263 -0.02808 -0.85861 0.32463 0.14189 101 12 H 1S -0.02118 0.00172 -0.02367 0.01787 -0.04066 102 2S -1.13253 -0.02835 -0.85879 -0.32453 -0.14203 103 13 C 1S 0.00352 -0.00214 0.03763 0.11464 -0.00882 104 2S 0.02170 -0.01214 -0.03723 -0.09203 -0.00021 105 2PX -0.03257 -0.01434 0.09148 -0.00513 0.01488 106 2PY -0.07351 0.00883 -0.04078 0.04690 -0.09719 107 2PZ -0.05412 0.08229 0.06546 -0.10603 0.01340 108 3S -0.25093 0.12611 -0.62796 -2.23038 0.21061 109 3PX -0.11671 0.05131 0.31201 0.07395 0.16639 110 3PY 0.05571 0.03159 -0.28539 0.46150 -0.31944 111 3PZ -0.09327 0.16447 0.27481 -0.21916 -0.05668 112 4XX 0.00716 0.00076 -0.00269 0.00209 0.00103 113 4YY -0.00723 -0.00271 -0.00299 0.01886 -0.00931 114 4ZZ 0.00476 -0.00095 0.01230 0.00190 0.00650 115 4XY -0.00052 -0.00303 -0.01179 0.00046 0.00074 116 4XZ 0.00385 -0.00085 0.00567 -0.00039 0.00394 117 4YZ 0.00037 -0.00452 -0.01440 -0.00166 0.00248 118 14 H 1S 0.02073 -0.01305 -0.03991 0.00289 0.00958 119 2S 0.26025 -0.16324 -0.16954 0.67479 0.00793 120 15 H 1S -0.00951 -0.00345 -0.00524 0.00689 0.01236 121 2S 0.07291 -0.20812 0.31216 0.87861 0.19380 122 16 C 1S -0.00351 -0.00213 0.03761 -0.11465 0.00883 123 2S -0.02171 -0.01216 -0.03722 0.09203 0.00019 124 2PX 0.03250 -0.01433 0.09150 0.00511 -0.01487 125 2PY -0.07348 -0.00882 0.04081 0.04686 -0.09716 126 2PZ 0.05402 0.08228 0.06548 0.10606 -0.01343 127 3S 0.25061 0.12606 -0.62743 2.23061 -0.21088 128 3PX 0.11649 0.05133 0.31207 -0.07403 -0.16636 129 3PY 0.05579 -0.03146 0.28556 0.46138 -0.31935 130 3PZ 0.09308 0.16436 0.27481 0.21922 0.05662 131 4XX -0.00716 0.00076 -0.00269 -0.00209 -0.00103 132 4YY 0.00723 -0.00271 -0.00300 -0.01886 0.00931 133 4ZZ -0.00476 -0.00095 0.01230 -0.00191 -0.00650 134 4XY -0.00052 0.00303 0.01179 0.00046 0.00074 135 4XZ -0.00385 -0.00085 0.00568 0.00039 -0.00394 136 4YZ 0.00037 0.00452 0.01439 -0.00167 0.00249 137 17 H 1S -0.02071 -0.01305 -0.03989 -0.00289 -0.00956 138 2S -0.25971 -0.16313 -0.16964 -0.67474 -0.00782 139 18 H 1S 0.00951 -0.00343 -0.00525 -0.00688 -0.01237 140 2S -0.07284 -0.20796 0.31200 -0.87879 -0.19365 141 19 O 1S 0.00162 0.05755 -0.00666 -0.01643 -0.01098 142 2S 0.00088 -0.07982 0.00192 0.00467 0.00175 143 2PX 0.01523 0.12682 0.05154 0.04747 0.02942 144 2PY -0.03307 0.10928 -0.03792 -0.04560 0.01504 145 2PZ -0.05332 0.05959 0.08771 0.00969 0.07348 146 3S -0.05111 -0.76982 0.12913 0.29199 0.22670 147 3PX 0.04417 0.28572 0.07357 0.02560 -0.00319 148 3PY -0.00786 0.23063 -0.10399 -0.08176 -0.04542 149 3PZ -0.07012 0.10991 0.13188 0.04111 0.11083 150 4XX 0.00042 0.01876 0.00121 -0.01400 -0.00845 151 4YY 0.00369 0.01341 -0.00496 -0.00846 -0.00865 152 4ZZ -0.00377 0.02486 -0.00495 -0.00871 0.00014 153 4XY -0.00259 -0.00366 0.00285 0.00136 0.00432 154 4XZ -0.00418 -0.00495 0.00568 -0.00708 0.00278 155 4YZ 0.00054 -0.00851 0.00259 0.00567 0.00325 156 20 O 1S -0.00156 0.05755 -0.00665 0.01644 0.01098 157 2S -0.00096 -0.07982 0.00192 -0.00468 -0.00175 158 2PX -0.01517 0.12681 0.05153 -0.04747 -0.02947 159 2PY -0.03316 -0.10928 0.03790 -0.04563 0.01500 160 2PZ 0.05341 0.05958 0.08772 -0.00972 -0.07353 161 3S 0.05048 -0.76972 0.12906 -0.29211 -0.22679 162 3PX -0.04412 0.28572 0.07355 -0.02561 0.00309 163 3PY -0.00806 -0.23063 0.10394 -0.08183 -0.04552 164 3PZ 0.07029 0.10989 0.13190 -0.04117 -0.11096 165 4XX -0.00040 0.01876 0.00122 0.01400 0.00845 166 4YY -0.00368 0.01340 -0.00496 0.00846 0.00865 167 4ZZ 0.00379 0.02486 -0.00495 0.00872 -0.00013 168 4XY -0.00258 0.00366 -0.00285 0.00136 0.00432 169 4XZ 0.00419 -0.00495 0.00568 0.00708 -0.00279 170 4YZ 0.00053 0.00850 -0.00258 0.00567 0.00325 171 21 C 1S -0.00005 -0.01527 0.03924 -0.00001 -0.00002 172 2S 0.00007 0.02413 -0.06068 0.00002 0.00003 173 2PX 0.00015 -0.32141 0.16686 -0.00004 -0.00004 174 2PY 0.00270 0.00002 -0.00001 -0.14839 -0.09948 175 2PZ -0.00009 0.03843 -0.04022 0.00000 -0.00001 176 3S 0.00072 -0.02687 -0.49145 0.00014 0.00029 177 3PX 0.00036 -0.87052 0.49203 -0.00013 -0.00013 178 3PY 0.00462 0.00005 -0.00004 -0.27944 -0.20321 179 3PZ -0.00021 0.03032 -0.04332 0.00001 -0.00004 180 4XX -0.00001 0.00021 -0.00486 0.00000 0.00000 181 4YY 0.00000 0.00357 0.01187 0.00000 -0.00001 182 4ZZ 0.00000 -0.00503 -0.00247 0.00000 0.00000 183 4XY -0.00082 0.00000 0.00000 -0.01056 -0.00499 184 4XZ 0.00000 -0.01428 0.00539 0.00000 0.00000 185 4YZ -0.00493 0.00000 0.00000 -0.00687 0.00108 186 22 H 1S -0.00001 -0.02510 -0.00110 -0.00001 0.00000 187 2S 0.00003 -0.41266 0.49972 -0.00015 -0.00018 188 23 H 1S -0.00004 0.01457 -0.03335 0.00001 0.00001 189 2S -0.00091 1.06617 -0.40321 0.00010 0.00002 56 57 58 59 60 V V V V V Eigenvalues -- 0.19777 0.20300 0.22888 0.23612 0.24272 1 1 C 1S 0.00901 0.05859 -0.01516 -0.01033 0.00708 2 2S -0.03624 -0.13600 0.05892 0.00288 0.00098 3 2PX -0.01191 0.02095 0.00003 -0.04956 0.06877 4 2PY 0.01277 0.01848 -0.02985 0.05807 0.09797 5 2PZ 0.02816 0.07635 0.02510 0.02024 0.09178 6 3S -0.05660 -0.42277 0.21112 0.49124 -0.42328 7 3PX 0.04426 0.39523 -0.03038 -0.02997 0.24400 8 3PY 0.08897 0.33954 -0.20711 0.27358 0.33829 9 3PZ 0.06049 0.60403 -0.09377 0.10285 0.42505 10 4XX 0.00059 -0.00135 0.00295 0.00344 -0.00451 11 4YY -0.00387 0.01273 0.00463 -0.00660 0.01302 12 4ZZ 0.00042 -0.00281 -0.00172 0.00599 -0.00900 13 4XY -0.00419 -0.00326 0.00700 0.00144 -0.00905 14 4XZ -0.00138 -0.00016 0.00314 0.00587 -0.01242 15 4YZ -0.00224 -0.00691 0.00326 -0.00123 0.00233 16 2 C 1S -0.03048 -0.05348 0.01361 -0.01862 0.04420 17 2S 0.04319 0.08633 -0.01747 0.04371 -0.05060 18 2PX 0.01099 0.00091 0.00263 0.02467 -0.03688 19 2PY -0.05153 -0.10981 0.09749 0.00634 -0.18659 20 2PZ 0.01418 0.00155 0.07719 0.00932 -0.19020 21 3S 0.45768 0.53109 -0.24706 0.23339 -0.78810 22 3PX 0.11773 0.07096 0.00469 0.38193 -0.21790 23 3PY -0.24786 -0.72508 0.46826 -0.09329 -0.92144 24 3PZ 0.08103 -0.08544 0.25178 0.03322 -0.84019 25 4XX -0.00320 0.00112 0.00294 -0.00542 0.00221 26 4YY -0.00205 -0.00461 -0.00279 0.00545 -0.00024 27 4ZZ -0.00168 -0.00894 0.00262 -0.00160 0.00442 28 4XY -0.00206 0.00611 0.00354 -0.01081 0.00142 29 4XZ -0.00276 -0.00723 0.00844 -0.01200 0.00163 30 4YZ 0.00098 0.00099 -0.00728 0.00212 0.00509 31 3 C 1S -0.03045 0.05350 0.01362 0.01873 0.04416 32 2S 0.04312 -0.08636 -0.01752 -0.04383 -0.05051 33 2PX 0.01099 -0.00094 0.00260 -0.02472 -0.03682 34 2PY 0.05150 -0.10987 -0.09750 0.00687 0.18664 35 2PZ 0.01420 -0.00156 0.07712 -0.00985 -0.19014 36 3S 0.45734 -0.53133 -0.24728 -0.23548 -0.78748 37 3PX 0.11778 -0.07115 0.00424 -0.38237 -0.21689 38 3PY 0.24747 -0.72535 -0.46841 -0.09049 0.92194 39 3PZ 0.08117 0.08533 0.25163 -0.03551 -0.84006 40 4XX -0.00320 -0.00112 0.00295 0.00542 0.00220 41 4YY -0.00205 0.00461 -0.00280 -0.00545 -0.00022 42 4ZZ -0.00167 0.00894 0.00262 0.00162 0.00442 43 4XY 0.00206 0.00611 -0.00355 -0.01081 -0.00140 44 4XZ -0.00275 0.00724 0.00845 0.01199 0.00160 45 4YZ -0.00097 0.00099 0.00728 0.00210 -0.00510 46 4 C 1S 0.00896 -0.05859 -0.01514 0.01036 0.00706 47 2S -0.03614 0.13603 0.05889 -0.00296 0.00097 48 2PX -0.01193 -0.02096 0.00011 0.04978 0.06859 49 2PY -0.01272 0.01852 0.02989 0.05781 -0.09813 50 2PZ 0.02810 -0.07637 0.02512 -0.02003 0.09171 51 3S -0.05608 0.42283 0.21047 -0.49228 -0.42201 52 3PX 0.04399 -0.39524 -0.03023 0.03075 0.24368 53 3PY -0.08870 0.33978 0.20731 0.27262 -0.33894 54 3PZ 0.06004 -0.60407 -0.09365 -0.10152 0.42495 55 4XX 0.00059 0.00135 0.00294 -0.00346 -0.00450 56 4YY -0.00388 -0.01272 0.00464 0.00662 0.01300 57 4ZZ 0.00042 0.00280 -0.00173 -0.00601 -0.00899 58 4XY 0.00419 -0.00326 -0.00700 0.00147 0.00905 59 4XZ -0.00138 0.00016 0.00313 -0.00590 -0.01241 60 4YZ 0.00224 -0.00691 -0.00326 -0.00123 -0.00232 61 5 H 1S -0.00956 0.01868 0.01229 0.02149 -0.03808 62 2S 0.17300 1.03841 -0.22789 0.06198 0.72452 63 6 H 1S -0.00959 -0.01867 0.01227 -0.02158 -0.03803 64 2S 0.17211 -1.03859 -0.22764 -0.05988 0.72421 65 7 C 1S 0.04178 0.03036 -0.00030 0.00393 -0.01075 66 2S -0.08465 -0.07264 -0.02233 -0.00830 0.01291 67 2PX -0.05173 -0.00310 -0.02247 -0.02250 -0.00382 68 2PY 0.12666 0.03613 0.00701 0.02656 -0.02180 69 2PZ -0.00529 0.08504 -0.00850 -0.03455 -0.02699 70 3S -0.53905 -0.21747 0.07222 0.01594 0.18137 71 3PX -0.08829 0.10865 0.04747 0.00886 -0.02843 72 3PY 0.20062 0.38261 -0.05285 0.08068 -0.06331 73 3PZ -0.03349 0.37426 0.00280 -0.06913 -0.00084 74 4XX 0.00132 0.00559 -0.00473 0.00671 -0.00383 75 4YY 0.00335 0.00683 0.00172 -0.00170 0.00111 76 4ZZ 0.00172 -0.00097 0.00022 -0.00121 0.00003 77 4XY -0.01155 0.00105 -0.00284 0.00374 0.00424 78 4XZ -0.00065 0.00173 -0.00252 0.00326 0.00117 79 4YZ -0.01108 -0.00489 -0.00438 0.00103 -0.00162 80 8 H 1S -0.03843 0.01578 -0.00971 0.00110 0.00208 81 2S 0.39791 0.72249 -0.02307 -0.03259 -0.19424 82 9 C 1S 0.04177 -0.03037 -0.00031 -0.00397 -0.01075 83 2S -0.08462 0.07267 -0.02232 0.00835 0.01289 84 2PX -0.05170 0.00312 -0.02243 0.02253 -0.00390 85 2PY -0.12662 0.03619 -0.00698 0.02663 0.02171 86 2PZ -0.00530 -0.08504 -0.00849 0.03448 -0.02708 87 3S -0.53925 0.21771 0.07231 -0.01540 0.18157 88 3PX -0.08826 -0.10862 0.04749 -0.00902 -0.02850 89 3PY -0.20037 0.38278 0.05296 0.08083 0.06297 90 3PZ -0.03355 -0.37421 0.00282 0.06912 -0.00107 91 4XX 0.00132 -0.00559 -0.00473 -0.00671 -0.00381 92 4YY 0.00335 -0.00683 0.00172 0.00170 0.00111 93 4ZZ 0.00173 0.00096 0.00023 0.00121 0.00003 94 4XY 0.01155 0.00104 0.00284 0.00372 -0.00425 95 4XZ -0.00065 -0.00172 -0.00252 -0.00325 0.00118 96 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00161 97 10 H 1S -0.03844 -0.01575 -0.00972 -0.00109 0.00208 98 2S 0.39780 -0.72268 -0.02315 0.03199 -0.19438 99 11 H 1S -0.01806 0.06790 0.00168 -0.02133 -0.00962 100 2S -0.47560 1.09014 0.63456 0.17056 -0.74470 101 12 H 1S -0.01808 -0.06788 0.00172 0.02128 -0.00971 102 2S -0.47615 -1.08974 0.63442 -0.17288 -0.74426 103 13 C 1S 0.01301 -0.06055 -0.03014 -0.01384 -0.06150 104 2S -0.02077 0.09496 0.05547 0.02947 0.05133 105 2PX -0.03120 -0.01281 0.10589 0.29929 0.01818 106 2PY -0.00829 0.00090 0.06482 0.01537 0.07084 107 2PZ 0.03355 0.03290 0.07414 -0.13101 -0.09922 108 3S -0.24241 0.66932 0.47344 0.12272 1.28494 109 3PX -0.06008 0.05726 0.48495 1.18843 -0.09095 110 3PY -0.14204 0.13805 0.19291 0.13324 0.33053 111 3PZ 0.06360 0.24739 0.33295 -0.49884 -0.81790 112 4XX 0.00236 -0.00183 -0.01521 0.00179 0.01029 113 4YY -0.00335 -0.01049 0.00251 -0.00078 0.00189 114 4ZZ 0.00078 -0.00519 0.00888 -0.00325 -0.02398 115 4XY -0.00133 0.00160 -0.01773 0.00761 -0.00053 116 4XZ 0.00081 -0.00284 -0.00776 -0.00146 -0.01388 117 4YZ -0.00610 0.00323 -0.00290 -0.00409 0.01218 118 14 H 1S -0.00007 -0.02509 -0.12092 -0.03213 0.02500 119 2S 0.16800 -0.45039 -1.03038 -1.22606 -0.28904 120 15 H 1S -0.00473 -0.01118 0.03961 0.02677 0.06586 121 2S -0.02502 -0.52558 -0.10329 1.20390 0.08216 122 16 C 1S 0.01305 0.06055 -0.03015 0.01372 -0.06150 123 2S -0.02083 -0.09495 0.05546 -0.02942 0.05136 124 2PX -0.03122 0.01284 0.10558 -0.29932 0.01892 125 2PY 0.00833 0.00091 -0.06476 0.01523 -0.07107 126 2PZ 0.03355 -0.03292 0.07422 0.13078 -0.09948 127 3S -0.24289 -0.66923 0.47366 -0.12015 1.28473 128 3PX -0.06022 -0.05722 0.48374 -1.18915 -0.08814 129 3PY 0.14222 0.13802 -0.19256 0.13252 -0.33154 130 3PZ 0.06348 -0.24733 0.33329 0.49671 -0.81883 131 4XX 0.00236 0.00183 -0.01521 -0.00174 0.01028 132 4YY -0.00335 0.01049 0.00250 0.00078 0.00191 133 4ZZ 0.00078 0.00520 0.00889 0.00318 -0.02399 134 4XY 0.00133 0.00160 0.01774 0.00759 0.00052 135 4XZ 0.00081 0.00284 -0.00775 0.00143 -0.01389 136 4YZ 0.00610 0.00323 0.00290 -0.00412 -0.01217 137 17 H 1S -0.00004 0.02508 -0.12088 0.03233 0.02487 138 2S 0.16854 0.45021 -1.02906 1.22656 -0.29252 139 18 H 1S -0.00472 0.01118 0.03957 -0.02666 0.06592 140 2S -0.02473 0.52564 -0.10467 -1.20358 0.08484 141 19 O 1S 0.03754 -0.00431 0.01619 0.00884 0.00526 142 2S -0.03957 -0.00493 -0.01843 -0.01048 -0.01018 143 2PX -0.15564 0.01292 -0.08247 -0.02227 -0.00961 144 2PY 0.22889 0.01093 0.09692 0.05035 0.02993 145 2PZ -0.14118 0.05275 0.06623 0.01946 0.02162 146 3S -0.57433 0.12557 -0.25945 -0.10873 -0.07834 147 3PX -0.29284 0.01062 -0.10255 -0.00059 -0.01005 148 3PY 0.49011 -0.05547 0.16636 0.03391 0.03132 149 3PZ -0.27038 0.08398 0.09310 -0.00123 0.04710 150 4XX 0.01433 -0.00336 0.00696 0.01039 0.00301 151 4YY 0.01413 -0.00251 0.01073 0.00269 0.00062 152 4ZZ 0.01613 -0.00485 -0.00057 0.00183 -0.00040 153 4XY -0.00568 0.00008 -0.00763 -0.00085 -0.00251 154 4XZ -0.01376 0.00553 -0.00621 0.00775 -0.00282 155 4YZ -0.00571 -0.00204 -0.00121 -0.00675 0.00219 156 20 O 1S 0.03753 0.00428 0.01618 -0.00885 0.00528 157 2S -0.03955 0.00496 -0.01840 0.01048 -0.01020 158 2PX -0.15562 -0.01285 -0.08247 0.02237 -0.00967 159 2PY -0.22884 0.01110 -0.09690 0.05045 -0.03007 160 2PZ -0.14124 -0.05267 0.06619 -0.01947 0.02170 161 3S -0.57418 -0.12514 -0.25931 0.10890 -0.07864 162 3PX -0.29281 -0.01048 -0.10257 0.00072 -0.01001 163 3PY -0.49003 -0.05513 -0.16635 0.03411 -0.03141 164 3PZ -0.27048 -0.08384 0.09306 0.00128 0.04714 165 4XX 0.01433 0.00335 0.00695 -0.01039 0.00304 166 4YY 0.01413 0.00250 0.01073 -0.00270 0.00063 167 4ZZ 0.01613 0.00484 -0.00057 -0.00183 -0.00039 168 4XY 0.00568 0.00008 0.00763 -0.00085 0.00252 169 4XZ -0.01377 -0.00552 -0.00622 -0.00775 -0.00280 170 4YZ 0.00570 -0.00204 0.00121 -0.00676 -0.00217 171 21 C 1S -0.13287 0.00004 0.00656 0.00002 0.01036 172 2S 0.21013 -0.00007 0.02148 -0.00008 -0.03316 173 2PX -0.15661 0.00006 -0.02953 0.00010 0.03798 174 2PY 0.00006 0.00208 0.00009 0.12174 -0.00017 175 2PZ -0.15346 0.00003 -0.33521 0.00002 -0.14483 176 3S 1.81197 -0.00059 -0.42541 -0.00012 -0.21384 177 3PX -0.64711 0.00025 0.08729 0.00014 0.07359 178 3PY 0.00015 -0.15171 0.00013 0.09343 -0.00003 179 3PZ -0.60733 0.00013 -0.96045 0.00014 -0.35279 180 4XX 0.01718 0.00000 -0.00420 0.00000 -0.00520 181 4YY -0.03106 0.00001 -0.00885 0.00000 -0.00538 182 4ZZ 0.00854 0.00000 0.02074 0.00000 0.00606 183 4XY 0.00001 0.00318 0.00001 0.01285 -0.00002 184 4XZ -0.02413 0.00001 -0.00910 0.00000 -0.00454 185 4YZ 0.00000 0.00101 0.00000 0.00586 -0.00001 186 22 H 1S 0.02871 0.00000 0.11739 -0.00001 0.04445 187 2S -0.41094 0.00021 1.47327 -0.00002 0.62652 188 23 H 1S 0.05445 -0.00002 -0.02905 -0.00001 -0.01540 189 2S -0.30234 0.00004 -0.22066 -0.00010 -0.13178 61 62 63 64 65 V V V V V Eigenvalues -- 0.24911 0.30439 0.31363 0.32662 0.37014 1 1 C 1S 0.00770 0.04914 -0.06118 -0.00226 0.00128 2 2S -0.01974 -0.05118 0.03529 -0.00790 -0.02212 3 2PX -0.06484 -0.02932 0.10792 -0.06932 -0.02060 4 2PY -0.01794 -0.19980 -0.04476 0.03376 0.03085 5 2PZ -0.15611 0.04046 0.10434 0.05971 -0.00493 6 3S -0.14000 -1.39654 1.97807 -0.08247 0.13811 7 3PX -0.36005 0.00194 0.90311 -0.13325 -0.04291 8 3PY -0.17680 -1.37880 -0.73137 -0.09867 0.22942 9 3PZ -0.57663 0.29861 0.78982 -0.00013 0.03205 10 4XX -0.00610 -0.00239 -0.01764 0.01091 0.00253 11 4YY 0.00104 0.02470 0.00740 -0.01043 -0.00338 12 4ZZ 0.00482 -0.01758 -0.00115 -0.00623 -0.00019 13 4XY 0.00240 -0.00351 0.02270 0.00382 -0.00020 14 4XZ -0.00234 -0.01440 -0.01144 -0.00795 -0.00113 15 4YZ 0.00641 0.00073 0.02428 -0.00019 0.00158 16 2 C 1S -0.00501 0.05461 0.04989 0.01183 0.00112 17 2S -0.01911 -0.06385 -0.05068 -0.01457 0.03162 18 2PX -0.03122 0.03935 0.16614 0.08599 0.01370 19 2PY -0.04685 -0.04813 -0.13033 0.02964 0.00221 20 2PZ 0.02998 -0.15517 0.17511 -0.02969 -0.00026 21 3S 0.41597 -1.37521 -1.44120 -0.20215 -0.12335 22 3PX -0.26629 0.06278 1.06966 -0.07221 -0.13169 23 3PY -0.13611 -0.13909 -0.85992 0.07406 -0.14653 24 3PZ -0.14008 -0.67728 1.01372 -0.10942 -0.14449 25 4XX -0.00287 0.00930 0.01014 -0.00492 -0.00617 26 4YY 0.00719 -0.02213 -0.00261 0.00404 0.00162 27 4ZZ -0.00575 0.01851 -0.00224 0.00470 0.00847 28 4XY 0.01180 0.01092 -0.01300 0.00593 -0.00776 29 4XZ -0.00620 0.01089 0.00235 -0.00061 -0.00587 30 4YZ 0.01997 0.01499 -0.01318 -0.00466 0.00688 31 3 C 1S 0.00503 -0.05455 0.04997 -0.01183 -0.00112 32 2S 0.01908 0.06379 -0.05074 0.01458 -0.03163 33 2PX 0.03118 -0.03921 0.16620 -0.08600 -0.01372 34 2PY -0.04676 -0.04799 0.13032 0.02966 0.00220 35 2PZ -0.03017 0.15539 0.17497 0.02968 0.00022 36 3S -0.41635 1.37353 -1.44320 0.20233 0.12336 37 3PX 0.26604 -0.06165 1.07015 0.07204 0.13153 38 3PY -0.13569 -0.13816 0.85987 0.07395 -0.14656 39 3PZ 0.13922 0.67850 1.01324 0.10928 0.14430 40 4XX 0.00287 -0.00928 0.01015 0.00493 0.00618 41 4YY -0.00720 0.02212 -0.00265 -0.00404 -0.00162 42 4ZZ 0.00576 -0.01851 -0.00221 -0.00470 -0.00847 43 4XY 0.01179 0.01094 0.01299 0.00593 -0.00777 44 4XZ 0.00620 -0.01088 0.00237 0.00062 0.00587 45 4YZ 0.01996 0.01502 0.01317 -0.00466 0.00688 46 4 C 1S -0.00768 -0.04922 -0.06113 0.00226 -0.00127 47 2S 0.01973 0.05124 0.03524 0.00790 0.02213 48 2PX 0.06483 0.02943 0.10792 0.06932 0.02060 49 2PY -0.01806 -0.19974 0.04499 0.03377 0.03084 50 2PZ 0.15616 -0.04035 0.10443 -0.05971 0.00494 51 3S 0.13943 1.39881 1.97677 0.08221 -0.13829 52 3PX 0.36001 -0.00109 0.90351 0.13315 0.04290 53 3PY -0.17726 -1.37792 0.73282 -0.09879 0.22934 54 3PZ 0.57680 -0.29787 0.79051 0.00002 -0.03207 55 4XX 0.00610 0.00236 -0.01765 -0.01091 -0.00253 56 4YY -0.00103 -0.02469 0.00744 0.01042 0.00338 57 4ZZ -0.00483 0.01758 -0.00118 0.00623 0.00019 58 4XY 0.00241 -0.00355 -0.02268 0.00382 -0.00019 59 4XZ 0.00233 0.01439 -0.01146 0.00795 0.00113 60 4YZ 0.00641 0.00069 -0.02428 -0.00019 0.00158 61 5 H 1S -0.00072 -0.06442 0.08435 -0.04222 -0.00086 62 2S -0.70149 -0.13182 0.19512 -0.06217 0.05948 63 6 H 1S 0.00068 0.06451 0.08427 0.04222 0.00085 64 2S 0.70193 0.13210 0.19509 0.06216 -0.05946 65 7 C 1S -0.00707 -0.00782 -0.00108 -0.02273 0.11316 66 2S -0.00514 0.00677 -0.00359 -0.00745 -0.12507 67 2PX -0.02774 0.03854 -0.00300 -0.12823 -0.15942 68 2PY 0.04317 -0.00896 0.00522 0.24084 -0.14947 69 2PZ 0.00626 -0.05661 0.01932 -0.08466 -0.22711 70 3S 0.28478 0.09030 -0.02084 1.25402 -2.60202 71 3PX -0.05062 0.02083 -0.03801 -0.70801 -1.07764 72 3PY 0.29444 -0.17667 0.02087 1.79289 -1.76994 73 3PZ 0.02143 -0.08866 -0.02229 -0.29474 -0.98312 74 4XX 0.00158 0.00079 -0.00318 0.00393 -0.00537 75 4YY -0.00600 -0.00273 0.00030 -0.02512 0.02342 76 4ZZ 0.00244 -0.00104 0.00005 0.00402 -0.01367 77 4XY 0.00177 0.00144 0.00387 0.00482 -0.00227 78 4XZ 0.00086 -0.00204 0.00058 0.01351 0.01115 79 4YZ 0.00089 0.00266 -0.00372 -0.00093 0.00424 80 8 H 1S 0.00773 -0.01324 -0.01277 0.02445 0.06640 81 2S 0.09417 -0.28182 0.02685 0.34197 -0.96151 82 9 C 1S 0.00707 0.00782 -0.00109 0.02273 -0.11316 83 2S 0.00513 -0.00679 -0.00358 0.00748 0.12507 84 2PX 0.02775 -0.03857 -0.00295 0.12824 0.15941 85 2PY 0.04320 -0.00896 -0.00519 0.24083 -0.14949 86 2PZ -0.00629 0.05664 0.01927 0.08472 0.22707 87 3S -0.28474 -0.09032 -0.02076 -1.25404 2.60202 88 3PX 0.05061 -0.02087 -0.03789 0.70803 1.07758 89 3PY 0.29444 -0.17673 -0.02060 1.79283 -1.77016 90 3PZ -0.02141 0.08860 -0.02237 0.29512 0.98273 91 4XX -0.00157 -0.00080 -0.00318 -0.00393 0.00537 92 4YY 0.00600 0.00272 0.00030 0.02512 -0.02342 93 4ZZ -0.00244 0.00104 0.00005 -0.00402 0.01367 94 4XY 0.00176 0.00144 -0.00388 0.00482 -0.00227 95 4XZ -0.00086 0.00204 0.00058 -0.01351 -0.01115 96 4YZ 0.00090 0.00266 0.00371 -0.00093 0.00423 97 10 H 1S -0.00773 0.01323 -0.01279 -0.02444 -0.06637 98 2S -0.09429 0.28189 0.02654 -0.34195 0.96140 99 11 H 1S -0.04858 0.09262 -0.02689 -0.01843 0.00913 100 2S 0.14674 -0.07498 -0.43576 -0.18361 0.11048 101 12 H 1S 0.04858 -0.09266 -0.02676 0.01844 -0.00913 102 2S -0.14716 0.07446 -0.43583 0.18356 -0.11044 103 13 C 1S 0.04244 0.02517 0.01174 0.00098 0.00753 104 2S -0.04859 -0.02438 -0.00762 -0.00883 0.00490 105 2PX 0.03239 0.14628 0.02905 -0.00401 -0.01000 106 2PY 0.32593 -0.14219 -0.07092 -0.06989 0.01890 107 2PZ 0.12547 0.20180 0.02873 0.00684 0.05847 108 3S -0.69501 -0.42763 -0.49251 -0.01364 -0.20468 109 3PX 0.14530 0.58973 -0.15295 -0.00253 -0.00976 110 3PY 1.37301 -0.47727 -0.29435 -0.28808 0.14405 111 3PZ 0.45293 0.90092 0.04787 0.03161 0.24742 112 4XX -0.01494 0.00164 -0.00573 0.00480 0.00054 113 4YY 0.02627 -0.00809 0.01241 -0.00498 0.00126 114 4ZZ -0.00597 0.01032 -0.00592 -0.00218 0.00275 115 4XY 0.00264 0.00241 0.00662 0.00051 -0.00135 116 4XZ -0.00094 0.01343 -0.00628 0.00208 -0.01221 117 4YZ 0.00509 0.00510 -0.02348 -0.00169 0.00199 118 14 H 1S -0.05916 0.00897 -0.03397 0.01519 -0.03027 119 2S -0.65911 -0.47086 0.15204 0.11684 -0.11293 120 15 H 1S -0.03643 -0.01803 -0.04193 0.00550 0.02145 121 2S -0.53273 0.09852 0.07666 0.09636 -0.19824 122 16 C 1S -0.04248 -0.02515 0.01176 -0.00099 -0.00754 123 2S 0.04862 0.02439 -0.00763 0.00884 -0.00491 124 2PX -0.03245 -0.14627 0.02928 0.00401 0.00997 125 2PY 0.32590 -0.14205 0.07114 -0.06991 0.01891 126 2PZ -0.12548 -0.20178 0.02892 -0.00688 -0.05846 127 3S 0.69590 0.42694 -0.49290 0.01370 0.20485 128 3PX -0.14563 -0.58998 -0.15194 0.00256 0.00969 129 3PY 1.37283 -0.47672 0.29515 -0.28810 0.14403 130 3PZ -0.45325 -0.90089 0.04883 -0.03170 -0.24749 131 4XX 0.01495 -0.00165 -0.00572 -0.00479 -0.00054 132 4YY -0.02628 0.00811 0.01239 0.00497 -0.00126 133 4ZZ 0.00595 -0.01032 -0.00590 0.00218 -0.00275 134 4XY 0.00264 0.00239 -0.00662 0.00051 -0.00136 135 4XZ 0.00093 -0.01344 -0.00626 -0.00208 0.01220 136 4YZ 0.00507 0.00514 0.02348 -0.00169 0.00198 137 17 H 1S 0.05922 -0.00899 -0.03392 -0.01518 0.03026 138 2S 0.65914 0.47099 0.15135 -0.11685 0.11298 139 18 H 1S 0.03646 0.01795 -0.04196 -0.00550 -0.02144 140 2S 0.53276 -0.09829 0.07715 -0.09634 0.19821 141 19 O 1S 0.00214 -0.00067 -0.00131 0.01839 0.04211 142 2S -0.00236 0.01327 -0.02282 -0.05335 -0.03818 143 2PX -0.01728 -0.03929 0.03689 0.18589 0.17938 144 2PY 0.00798 0.02595 -0.03329 -0.08117 0.01772 145 2PZ 0.03257 -0.00829 -0.01283 0.15779 0.16682 146 3S -0.00736 -0.01941 0.09577 -0.17061 -0.92177 147 3PX 0.01097 -0.04496 0.00260 0.44733 0.39737 148 3PY -0.01790 0.03110 -0.03097 -0.21316 0.29185 149 3PZ 0.04119 -0.04895 -0.00671 0.41040 0.27640 150 4XX 0.00245 0.00765 -0.00360 -0.00469 0.02430 151 4YY 0.00397 0.00385 -0.00886 0.00902 -0.00078 152 4ZZ -0.00188 -0.00048 -0.01008 -0.00492 0.01833 153 4XY -0.00587 0.00003 -0.00149 -0.02044 0.02167 154 4XZ 0.00771 0.00505 -0.00143 -0.00122 -0.01204 155 4YZ -0.00537 -0.00456 0.00267 -0.01789 0.01720 156 20 O 1S -0.00214 0.00067 -0.00131 -0.01839 -0.04211 157 2S 0.00236 -0.01330 -0.02278 0.05335 0.03818 158 2PX 0.01728 0.03933 0.03680 -0.18588 -0.17938 159 2PY 0.00801 0.02600 0.03323 -0.08116 0.01776 160 2PZ -0.03257 0.00828 -0.01285 -0.15779 -0.16683 161 3S 0.00742 0.01954 0.09574 0.17059 0.92183 162 3PX -0.01097 0.04497 0.00249 -0.44732 -0.39739 163 3PY -0.01785 0.03114 0.03092 -0.21310 0.29191 164 3PZ -0.04118 0.04895 -0.00681 -0.41044 -0.27636 165 4XX -0.00245 -0.00765 -0.00359 0.00469 -0.02430 166 4YY -0.00397 -0.00386 -0.00885 -0.00901 0.00077 167 4ZZ 0.00188 0.00046 -0.01008 0.00491 -0.01832 168 4XY -0.00587 0.00003 0.00149 -0.02044 0.02167 169 4XZ -0.00772 -0.00505 -0.00142 0.00122 0.01204 170 4YZ -0.00538 -0.00457 -0.00267 -0.01789 0.01720 171 21 C 1S 0.00001 0.00001 0.00678 0.00000 0.00000 172 2S -0.00003 -0.00002 -0.02251 0.00001 -0.00001 173 2PX 0.00004 -0.00001 -0.00888 0.00000 0.00002 174 2PY 0.09126 0.07179 -0.00006 -0.03522 -0.31612 175 2PZ -0.00001 0.00001 0.02875 -0.00001 -0.00003 176 3S -0.00005 -0.00009 -0.05188 0.00000 0.00002 177 3PX 0.00006 0.00006 0.03587 -0.00001 -0.00001 178 3PY -0.07853 0.09361 -0.00012 -0.95934 0.10072 179 3PZ -0.00003 0.00002 0.05969 -0.00011 0.00003 180 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00334 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00191 0.00000 0.00000 183 4XY 0.00726 0.00631 -0.00001 -0.00644 -0.01097 184 4XZ 0.00000 0.00000 0.00287 0.00000 0.00000 185 4YZ 0.00156 0.00332 0.00000 -0.00987 -0.01510 186 22 H 1S 0.00001 0.00002 0.00723 0.00000 0.00000 187 2S 0.00009 0.00003 -0.06127 0.00001 -0.00002 188 23 H 1S 0.00000 -0.00001 -0.01420 0.00000 0.00000 189 2S -0.00006 0.00001 0.04274 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47798 0.49140 0.50831 1 1 C 1S 0.09297 -0.00198 0.03358 -0.00379 -0.00423 2 2S -0.03030 -0.05809 -0.01623 0.06494 -0.33230 3 2PX -0.04082 -0.09849 -0.16354 0.12707 -0.08383 4 2PY -0.15076 -0.04957 0.22076 -0.24796 -0.03588 5 2PZ -0.11610 0.12605 -0.11099 0.13660 -0.06444 6 3S -3.56239 0.18963 -1.45099 -0.00082 0.36867 7 3PX -1.02318 0.08187 -1.81204 -0.14131 0.06481 8 3PY -2.25603 -0.03159 1.70987 0.36863 0.01934 9 3PZ -1.26272 -0.11925 -1.45097 -0.15594 0.07935 10 4XX -0.00255 0.00697 0.01395 0.01030 -0.00994 11 4YY 0.00685 -0.00884 -0.02035 -0.02337 -0.04663 12 4ZZ -0.00741 -0.00206 -0.00209 0.01747 -0.01514 13 4XY 0.00892 0.00697 0.00315 -0.01910 0.00375 14 4XZ -0.00498 -0.00169 0.00252 0.01943 -0.03192 15 4YZ 0.00824 0.00593 0.00459 -0.01976 0.00081 16 2 C 1S -0.08006 0.00719 -0.04117 -0.00013 -0.00067 17 2S 0.05681 -0.09493 -0.01163 0.02360 -0.13256 18 2PX 0.11027 -0.04991 -0.05363 -0.24898 0.09737 19 2PY 0.12926 -0.06150 0.05982 -0.00806 -0.00596 20 2PZ 0.14489 -0.02290 -0.19040 -0.19364 0.07366 21 3S 2.35119 0.01002 2.13759 0.14954 -0.00441 22 3PX -0.28402 0.03816 -1.64569 0.47781 -0.05991 23 3PY 1.87565 0.04177 0.91943 -0.00721 -0.10305 24 3PZ 0.57180 0.19295 -1.79575 0.34788 -0.17729 25 4XX -0.00039 -0.00237 -0.02195 0.01143 -0.00869 26 4YY -0.00202 0.01231 0.00824 -0.00913 -0.00645 27 4ZZ 0.00843 -0.02262 0.01414 -0.01044 -0.00570 28 4XY 0.01698 0.01244 0.00692 -0.02815 0.01019 29 4XZ 0.01030 -0.00887 -0.01367 0.01365 -0.02766 30 4YZ 0.00523 -0.01335 0.01282 -0.02802 0.00001 31 3 C 1S 0.08006 0.00726 0.04116 -0.00014 -0.00065 32 2S -0.05678 -0.09496 0.01186 0.02356 -0.13252 33 2PX -0.11020 -0.04984 0.05354 -0.24900 0.09739 34 2PY 0.12926 0.06163 0.05963 0.00813 0.00593 35 2PZ -0.14486 -0.02262 0.19036 -0.19375 0.07374 36 3S -2.35128 0.00642 -2.13746 0.15018 -0.00508 37 3PX 0.28441 0.04110 1.64586 0.47725 -0.05946 38 3PY 1.87574 -0.04025 0.91897 0.00692 0.10347 39 3PZ -0.57150 0.19623 1.79562 0.34706 -0.17702 40 4XX 0.00039 -0.00233 0.02197 0.01143 -0.00869 41 4YY 0.00201 0.01229 -0.00826 -0.00915 -0.00644 42 4ZZ -0.00842 -0.02266 -0.01411 -0.01042 -0.00569 43 4XY 0.01700 -0.01243 0.00695 0.02815 -0.01018 44 4XZ -0.01030 -0.00884 0.01370 0.01365 -0.02766 45 4YZ 0.00523 0.01338 0.01281 0.02801 -0.00001 46 4 C 1S -0.09297 -0.00203 -0.03357 -0.00378 -0.00425 47 2S 0.03024 -0.05807 0.01638 0.06493 -0.33228 48 2PX 0.04080 -0.09818 0.16383 0.12705 -0.08380 49 2PY -0.15076 0.04996 0.22076 0.24782 0.03593 50 2PZ 0.11604 0.12622 0.11084 0.13662 -0.06439 51 3S 3.56252 0.19214 1.45042 -0.00107 0.36922 52 3PX 1.02283 0.08504 1.81202 -0.14200 0.06524 53 3PY -2.25639 0.03464 1.70899 -0.36944 -0.01911 54 3PZ 1.26244 -0.11669 1.45125 -0.15643 0.07974 55 4XX 0.00255 0.00695 -0.01396 0.01031 -0.00994 56 4YY -0.00687 -0.00880 0.02035 -0.02339 -0.04662 57 4ZZ 0.00742 -0.00206 0.00211 0.01747 -0.01513 58 4XY 0.00892 -0.00697 0.00318 0.01909 -0.00376 59 4XZ 0.00498 -0.00170 -0.00250 0.01944 -0.03193 60 4YZ 0.00823 -0.00592 0.00462 0.01975 -0.00081 61 5 H 1S 0.04078 0.00364 0.03607 -0.01154 -0.07763 62 2S -1.03641 -0.07876 -0.42441 0.04206 -0.04270 63 6 H 1S -0.04078 0.00358 -0.03609 -0.01154 -0.07766 64 2S 1.03638 -0.07801 0.42455 0.04200 -0.04257 65 7 C 1S 0.00851 -0.00400 -0.00859 0.00102 -0.02782 66 2S -0.00017 -0.21673 0.06383 -0.08102 -0.01553 67 2PX -0.01225 0.05408 0.10250 -0.19447 0.16424 68 2PY -0.01547 -0.31641 -0.06932 0.02025 -0.20524 69 2PZ 0.02133 0.10364 0.11312 0.10947 0.29638 70 3S -0.24237 0.06165 -0.06720 0.02908 0.07285 71 3PX 0.06021 -0.04789 0.10803 0.22597 -0.16294 72 3PY -0.09747 0.42491 -0.15112 0.02404 0.19045 73 3PZ -0.03028 -0.22581 0.09985 -0.13177 -0.32412 74 4XX -0.00107 0.00758 0.00259 -0.00457 0.00939 75 4YY 0.00314 -0.07466 0.00912 -0.00700 -0.01798 76 4ZZ -0.00220 0.02589 -0.00884 -0.00177 -0.03215 77 4XY -0.00292 -0.00272 -0.00245 -0.01435 0.02750 78 4XZ -0.00121 -0.02771 -0.00468 -0.00534 -0.02621 79 4YZ -0.00143 -0.00265 0.00129 -0.02036 -0.00775 80 8 H 1S 0.00192 -0.07825 -0.02187 -0.08486 -0.19783 81 2S 0.07233 -0.02436 0.03004 0.08763 -0.04191 82 9 C 1S -0.00851 -0.00397 0.00860 0.00102 -0.02783 83 2S 0.00023 -0.21685 -0.06345 -0.08098 -0.01548 84 2PX 0.01231 0.05384 -0.10271 -0.19443 0.16425 85 2PY -0.01551 0.31628 -0.06987 -0.02020 0.20518 86 2PZ -0.02133 0.10345 -0.11333 0.10952 0.29646 87 3S 0.24237 0.06157 0.06702 0.02891 0.07293 88 3PX -0.06032 -0.04810 -0.10784 0.22598 -0.16292 89 3PY -0.09739 -0.42504 -0.15041 -0.02395 -0.19057 90 3PZ 0.03028 -0.22611 -0.09949 -0.13185 -0.32426 91 4XX 0.00107 0.00758 -0.00262 -0.00457 0.00940 92 4YY -0.00313 -0.07467 -0.00899 -0.00699 -0.01798 93 4ZZ 0.00219 0.02591 0.00881 -0.00177 -0.03214 94 4XY -0.00293 0.00272 -0.00244 0.01435 -0.02750 95 4XZ 0.00122 -0.02770 0.00473 -0.00534 -0.02621 96 4YZ -0.00144 0.00263 0.00129 0.02036 0.00775 97 10 H 1S -0.00191 -0.07817 0.02202 -0.08486 -0.19783 98 2S -0.07239 -0.02450 -0.02993 0.08758 -0.04189 99 11 H 1S 0.08373 0.07550 -0.03352 -0.01002 -0.02087 100 2S -0.74066 0.00018 -0.21713 -0.02505 -0.07779 101 12 H 1S -0.08373 0.07555 0.03342 -0.01003 -0.02089 102 2S 0.74069 0.00056 0.21713 -0.02504 -0.07770 103 13 C 1S -0.05781 -0.00521 -0.00860 0.00041 0.00109 104 2S -0.02159 -0.06905 0.00015 0.06022 0.00093 105 2PX 0.01441 -0.16203 0.01052 0.07791 0.21392 106 2PY 0.02800 0.05286 -0.18924 -0.29523 -0.02149 107 2PZ -0.08587 0.16467 0.15349 0.04027 -0.00802 108 3S 1.82654 0.05271 0.03546 -0.21156 0.08735 109 3PX -0.50895 0.23940 -0.06465 -0.13894 -0.28044 110 3PY -0.40590 -0.05159 -1.14337 0.30683 0.05944 111 3PZ -1.62435 -0.14257 0.40055 -0.03686 -0.01694 112 4XX 0.01908 -0.00219 -0.00424 -0.01283 0.00774 113 4YY 0.00215 -0.01656 -0.00720 0.06120 0.00628 114 4ZZ -0.02746 -0.00826 0.01039 -0.03538 -0.00313 115 4XY 0.00208 -0.02134 0.00250 0.01223 0.02780 116 4XZ -0.01028 -0.02767 -0.02005 -0.00820 0.04330 117 4YZ -0.00175 0.01509 -0.00796 0.01224 -0.00196 118 14 H 1S 0.05307 -0.08396 -0.07733 -0.02359 0.14631 119 2S 0.17287 -0.08884 0.11371 0.07987 0.02162 120 15 H 1S 0.05925 0.13990 0.06606 -0.02979 -0.17010 121 2S 0.28287 -0.06703 -0.03720 0.04891 0.06074 122 16 C 1S 0.05782 -0.00519 0.00860 0.00041 0.00109 123 2S 0.02157 -0.06908 -0.00003 0.06023 0.00092 124 2PX -0.01436 -0.16202 -0.01019 0.07792 0.21392 125 2PY 0.02794 -0.05329 -0.18911 0.29534 0.02149 126 2PZ 0.08589 0.16439 -0.15373 0.04045 -0.00802 127 3S -1.82652 0.05279 -0.03548 -0.21175 0.08719 128 3PX 0.50921 0.23949 0.06405 -0.13884 -0.28033 129 3PY -0.40617 0.04958 -1.14344 -0.30638 -0.05973 130 3PZ 1.62425 -0.14337 -0.40060 -0.03658 -0.01694 131 4XX -0.01906 -0.00220 0.00426 -0.01283 0.00775 132 4YY -0.00216 -0.01654 0.00722 0.06120 0.00627 133 4ZZ 0.02745 -0.00827 -0.01039 -0.03537 -0.00315 134 4XY 0.00209 0.02135 0.00244 -0.01224 -0.02780 135 4XZ 0.01030 -0.02762 0.02009 -0.00821 0.04328 136 4YZ -0.00175 -0.01510 -0.00793 -0.01221 0.00196 137 17 H 1S -0.05311 -0.08385 0.07751 -0.02363 0.14629 138 2S -0.17285 -0.08908 -0.11359 0.07985 0.02162 139 18 H 1S -0.05921 0.13978 -0.06629 -0.02977 -0.17007 140 2S -0.28294 -0.06695 0.03729 0.04887 0.06073 141 19 O 1S 0.00186 0.01079 -0.00850 -0.00174 0.01451 142 2S -0.02441 0.05182 -0.01346 -0.03066 -0.13481 143 2PX 0.04321 0.06606 -0.01182 -0.02346 -0.00453 144 2PY -0.02799 -0.08567 -0.04246 -0.07267 0.11357 145 2PZ -0.01784 0.04844 -0.07979 0.00512 0.13822 146 3S -0.02137 -0.49403 0.13278 0.07022 0.26424 147 3PX -0.00345 -0.04436 -0.11386 -0.07299 -0.06762 148 3PY 0.01733 0.33907 0.01423 0.01391 -0.01208 149 3PZ -0.00914 -0.00443 -0.06745 0.07320 0.03809 150 4XX -0.00513 0.05356 -0.01310 -0.00814 -0.01022 151 4YY -0.01150 -0.05527 -0.01110 -0.01385 -0.02058 152 4ZZ -0.00653 0.04798 -0.01706 -0.02073 -0.02284 153 4XY 0.00423 0.02184 -0.00799 -0.01259 0.00404 154 4XZ -0.00976 -0.01922 -0.01773 -0.01579 0.03917 155 4YZ 0.00900 0.02333 0.00246 -0.00083 0.00754 156 20 O 1S -0.00186 0.01081 0.00848 -0.00174 0.01451 157 2S 0.02440 0.05184 0.01334 -0.03065 -0.13482 158 2PX -0.04318 0.06608 0.01172 -0.02350 -0.00452 159 2PY -0.02800 0.08557 -0.04258 0.07267 -0.11358 160 2PZ 0.01782 0.04864 0.07965 0.00510 0.13818 161 3S 0.02138 -0.49432 -0.13179 0.07018 0.26422 162 3PX 0.00348 -0.04411 0.11391 -0.07299 -0.06760 163 3PY 0.01735 -0.33907 0.01484 -0.01394 0.01209 164 3PZ 0.00912 -0.00436 0.06747 0.07319 0.03811 165 4XX 0.00513 0.05359 0.01300 -0.00814 -0.01022 166 4YY 0.01150 -0.05524 0.01119 -0.01384 -0.02058 167 4ZZ 0.00653 0.04800 0.01695 -0.02073 -0.02284 168 4XY 0.00422 -0.02185 -0.00794 0.01260 -0.00404 169 4XZ 0.00977 -0.01919 0.01775 -0.01580 0.03916 170 4YZ 0.00900 -0.02335 0.00250 0.00084 -0.00754 171 21 C 1S 0.00000 0.01004 -0.00001 0.00756 -0.01609 172 2S 0.00000 -0.36574 0.00033 -0.00675 0.09797 173 2PX 0.00002 0.37671 -0.00035 -0.13863 -0.29038 174 2PY -0.10842 -0.00003 0.00495 -0.00002 0.00000 175 2PZ 0.00001 0.31865 -0.00031 0.05636 0.03596 176 3S 0.00003 0.91961 -0.00086 -0.07159 -0.12252 177 3PX -0.00008 -0.79806 0.00079 0.39766 0.43637 178 3PY 0.12638 0.00018 0.10561 0.00000 0.00004 179 3PZ 0.00005 -0.71012 0.00073 -0.12310 -0.34436 180 4XX 0.00000 -0.01089 0.00000 -0.02611 -0.03731 181 4YY 0.00000 0.03632 -0.00003 0.00515 0.00492 182 4ZZ -0.00001 -0.01434 0.00002 0.02865 0.01858 183 4XY -0.00484 0.00000 -0.00375 0.00000 0.00000 184 4XZ 0.00000 -0.01529 0.00002 0.01364 -0.00821 185 4YZ -0.00822 0.00000 -0.00878 0.00000 0.00000 186 22 H 1S -0.00002 0.03703 -0.00003 0.07921 0.08960 187 2S -0.00007 0.00412 -0.00001 0.07707 0.24454 188 23 H 1S 0.00002 0.05631 -0.00008 -0.11199 -0.15008 189 2S 0.00003 0.05050 -0.00005 -0.09424 -0.07490 71 72 73 74 75 V V V V V Eigenvalues -- 0.52317 0.54653 0.54787 0.54867 0.56891 1 1 C 1S -0.00607 -0.00088 0.00971 -0.00158 -0.04594 2 2S -0.17990 0.02062 0.09667 0.19027 -0.09137 3 2PX 0.01261 -0.01982 0.01818 -0.19930 0.01962 4 2PY -0.18851 -0.05070 -0.00145 0.09626 0.23853 5 2PZ 0.04501 0.03809 -0.16620 0.26782 -0.07347 6 3S 0.37968 0.05699 -0.15395 -0.27942 0.97575 7 3PX 0.09696 0.01578 -0.00245 0.05808 0.66294 8 3PY 0.22957 0.14570 -0.03740 -0.19682 -0.32675 9 3PZ -0.04073 0.00536 0.14586 -0.27110 0.61396 10 4XX 0.01531 -0.00514 -0.00695 0.00154 0.01361 11 4YY -0.04916 0.01491 0.01340 0.04501 -0.06036 12 4ZZ 0.00329 -0.00254 0.02893 -0.01499 -0.00265 13 4XY 0.00936 -0.00420 0.03016 -0.01822 0.00514 14 4XZ -0.00370 0.00462 0.04126 -0.00948 -0.03635 15 4YZ 0.00032 -0.00403 0.03192 0.00185 0.00600 16 2 C 1S 0.00900 0.00573 -0.00060 0.00294 0.01424 17 2S -0.00225 -0.04214 -0.05167 -0.00456 -0.08411 18 2PX 0.10641 -0.08834 -0.06882 -0.10182 0.31253 19 2PY 0.03796 -0.07502 -0.15425 -0.08918 0.03793 20 2PZ -0.12386 -0.08024 -0.04295 0.04514 0.10972 21 3S -0.34172 0.12841 0.16669 0.27665 -1.12941 22 3PX -0.14034 0.16504 0.18599 0.04896 -0.10013 23 3PY -0.32870 0.13182 0.27283 0.41209 -0.75584 24 3PZ 0.35726 -0.01524 0.02049 -0.03820 0.21542 25 4XX 0.01346 -0.00384 -0.02920 0.00056 0.00197 26 4YY 0.01941 0.00481 0.05568 -0.00771 -0.01826 27 4ZZ -0.02599 -0.00236 -0.03666 0.01721 -0.00646 28 4XY -0.00180 0.00196 -0.00009 0.01282 0.00480 29 4XZ -0.01481 0.00897 -0.00280 0.02604 -0.04075 30 4YZ -0.03557 0.01209 0.01245 0.01928 -0.02385 31 3 C 1S 0.00899 -0.00573 -0.00060 0.00296 -0.01426 32 2S -0.00219 0.04224 -0.05164 -0.00470 0.08406 33 2PX 0.10643 0.08835 -0.06878 -0.10170 -0.31261 34 2PY -0.03799 -0.07524 0.15419 0.08922 0.03788 35 2PZ -0.12387 0.08037 -0.04282 0.04503 -0.10964 36 3S -0.34141 -0.12853 0.16678 0.27621 1.12945 37 3PX -0.14066 -0.16522 0.18573 0.04905 0.09996 38 3PY 0.32848 0.13205 -0.27273 -0.41174 -0.75560 39 3PZ 0.35716 0.01515 0.02018 -0.03799 -0.21577 40 4XX 0.01346 0.00388 -0.02920 0.00055 -0.00194 41 4YY 0.01941 -0.00489 0.05568 -0.00772 0.01822 42 4ZZ -0.02599 0.00243 -0.03666 0.01719 0.00643 43 4XY 0.00180 0.00196 0.00011 -0.01283 0.00476 44 4XZ -0.01481 -0.00895 -0.00280 0.02602 0.04070 45 4YZ 0.03559 0.01209 -0.01243 -0.01929 -0.02385 46 4 C 1S -0.00606 0.00086 0.00971 -0.00160 0.04595 47 2S -0.17990 -0.02066 0.09666 0.19024 0.09133 48 2PX 0.01263 0.01971 0.01817 -0.19927 -0.01982 49 2PY 0.18847 -0.05076 0.00141 -0.09632 0.23832 50 2PZ 0.04500 -0.03777 -0.16622 0.26777 0.07355 51 3S 0.37923 -0.05691 -0.15401 -0.27877 -0.97571 52 3PX 0.09659 -0.01575 -0.00260 0.05846 -0.66280 53 3PY -0.22965 0.14576 0.03722 0.19689 -0.32633 54 3PZ -0.04108 -0.00564 0.14578 -0.27068 -0.61405 55 4XX 0.01531 0.00514 -0.00696 0.00155 -0.01362 56 4YY -0.04917 -0.01491 0.01341 0.04499 0.06038 57 4ZZ 0.00329 0.00249 0.02892 -0.01499 0.00265 58 4XY -0.00937 -0.00415 -0.03017 0.01824 0.00517 59 4XZ -0.00370 -0.00468 0.04124 -0.00948 0.03635 60 4YZ -0.00033 -0.00399 -0.03194 -0.00184 0.00603 61 5 H 1S -0.01073 0.01965 0.26235 -0.05646 -0.16828 62 2S -0.04791 0.06556 -0.11994 0.01371 0.20200 63 6 H 1S -0.01072 -0.02004 0.26233 -0.05651 0.16819 64 2S -0.04807 -0.06538 -0.11998 0.01389 -0.20194 65 7 C 1S -0.00944 -0.04597 -0.00658 -0.02134 -0.01978 66 2S 0.01705 0.04474 -0.16620 0.00649 0.08444 67 2PX 0.33505 -0.14700 -0.29045 0.00040 0.43674 68 2PY -0.06248 0.18022 -0.13115 -0.18669 -0.07032 69 2PZ -0.13090 0.03246 0.02814 0.07934 0.05736 70 3S -0.14340 1.08415 0.00951 -0.13957 0.12631 71 3PX -0.40205 0.68378 0.54110 0.14342 -0.89775 72 3PY 0.19267 0.72413 0.38002 0.35638 0.13506 73 3PZ 0.17633 0.27187 0.15260 -0.03073 -0.07749 74 4XX -0.02496 0.00942 -0.00439 0.00145 -0.01654 75 4YY 0.00107 -0.02167 -0.03087 -0.00938 0.00730 76 4ZZ 0.00253 0.00995 0.01540 -0.00801 -0.02195 77 4XY 0.02333 -0.01323 -0.04770 -0.00799 -0.00656 78 4XZ -0.01118 -0.01143 -0.01521 -0.02021 -0.02835 79 4YZ 0.02613 -0.01532 -0.00188 -0.00883 0.00053 80 8 H 1S 0.09121 -0.08760 0.00271 -0.12369 -0.04102 81 2S 0.08670 0.39127 0.31258 0.18629 -0.03406 82 9 C 1S -0.00943 0.04597 -0.00652 -0.02136 0.01977 83 2S 0.01699 -0.04454 -0.16615 0.00650 -0.08469 84 2PX 0.33506 0.14735 -0.29024 0.00048 -0.43680 85 2PY 0.06253 0.18011 0.13142 0.18662 -0.07033 86 2PZ -0.13089 -0.03241 0.02815 0.07935 -0.05747 87 3S -0.14353 -1.08414 0.00763 -0.13888 -0.12589 88 3PX -0.40222 -0.68440 0.54014 0.14345 0.89801 89 3PY -0.19249 0.72461 -0.37897 -0.35685 0.13512 90 3PZ 0.17633 -0.27197 0.15199 -0.03054 0.07760 91 4XX -0.02496 -0.00941 -0.00440 0.00145 0.01655 92 4YY 0.00108 0.02171 -0.03083 -0.00939 -0.00732 93 4ZZ 0.00252 -0.00998 0.01539 -0.00802 0.02192 94 4XY -0.02333 -0.01329 0.04768 0.00801 -0.00655 95 4XZ -0.01118 0.01144 -0.01518 -0.02021 0.02833 96 4YZ -0.02613 -0.01530 0.00184 0.00883 0.00057 97 10 H 1S 0.09125 0.08749 0.00284 -0.12372 0.04078 98 2S 0.08664 -0.39160 0.31195 0.18651 0.03411 99 11 H 1S 0.04056 -0.05772 0.26304 -0.01703 0.11259 100 2S -0.13429 -0.00629 -0.08761 0.20336 0.24332 101 12 H 1S 0.04057 0.05735 0.26309 -0.01701 -0.11285 102 2S -0.13436 0.00650 -0.08759 0.20349 -0.24335 103 13 C 1S 0.00316 0.00388 0.00068 0.00096 -0.00265 104 2S -0.11648 -0.04269 -0.06213 0.09966 0.11665 105 2PX 0.01442 0.10513 0.06494 -0.23188 -0.04360 106 2PY -0.07441 0.07377 0.19316 -0.06757 0.05795 107 2PZ 0.27280 0.11191 0.09897 -0.27069 -0.16935 108 3S 0.15263 0.28503 -0.17527 -0.21766 -0.56035 109 3PX 0.00053 0.04635 -0.11836 0.26072 0.31135 110 3PY 0.04464 -0.15962 -0.25184 0.11944 0.31022 111 3PZ -0.32961 -0.08410 -0.06032 0.35083 0.42702 112 4XX 0.00287 -0.00997 0.02650 -0.03040 -0.00338 113 4YY -0.00476 0.00939 -0.04683 0.02858 0.00367 114 4ZZ -0.01540 0.00898 -0.00721 0.01712 -0.00004 115 4XY -0.00626 -0.00237 0.02250 -0.01523 -0.00002 116 4XZ -0.02149 0.00649 0.00212 -0.01424 -0.01262 117 4YZ 0.00579 -0.00422 0.03309 0.01489 0.00832 118 14 H 1S -0.00184 -0.01453 0.15785 -0.13189 -0.08361 119 2S -0.01815 -0.15942 0.00850 0.10863 -0.22191 120 15 H 1S 0.06272 -0.00697 0.06173 0.05812 0.06038 121 2S -0.05194 0.04581 -0.01763 -0.02807 0.01690 122 16 C 1S 0.00315 -0.00388 0.00067 0.00097 0.00266 123 2S -0.11647 0.04283 -0.06211 0.09966 -0.11672 124 2PX 0.01449 -0.10534 0.06481 -0.23201 0.04361 125 2PY 0.07438 0.07403 -0.19302 0.06751 0.05802 126 2PZ 0.27272 -0.11216 0.09890 -0.27062 0.16950 127 3S 0.15265 -0.28494 -0.17568 -0.21771 0.56054 128 3PX 0.00038 -0.04608 -0.11841 0.26104 -0.31144 129 3PY -0.04444 -0.15994 0.25173 -0.11958 0.31016 130 3PZ -0.32956 0.08435 -0.06017 0.35092 -0.42714 131 4XX 0.00287 0.00992 0.02651 -0.03042 0.00338 132 4YY -0.00476 -0.00932 -0.04684 0.02860 -0.00367 133 4ZZ -0.01540 -0.00896 -0.00723 0.01713 0.00004 134 4XY 0.00627 -0.00234 -0.02250 0.01523 0.00000 135 4XZ -0.02150 -0.00650 0.00208 -0.01420 0.01261 136 4YZ -0.00579 -0.00416 -0.03311 -0.01489 0.00835 137 17 H 1S -0.00185 0.01429 0.15782 -0.13191 0.08356 138 2S -0.01812 0.15948 0.00880 0.10854 0.22204 139 18 H 1S 0.06274 0.00686 0.06180 0.05808 -0.06038 140 2S -0.05189 -0.04574 -0.01777 -0.02806 -0.01687 141 19 O 1S -0.00213 -0.00737 0.00118 0.00435 -0.00342 142 2S -0.13984 0.09616 -0.01247 -0.15661 0.07777 143 2PX 0.10179 0.02729 -0.07685 0.02793 -0.10069 144 2PY 0.15663 -0.21107 0.03936 0.11681 -0.14947 145 2PZ -0.08790 0.05690 -0.03757 -0.04659 -0.04628 146 3S 0.61695 -0.27753 0.07879 0.56908 -0.54573 147 3PX 0.00950 -0.21859 0.05001 -0.00982 -0.04142 148 3PY -0.19739 0.01611 -0.02171 -0.15450 0.09885 149 3PZ -0.12213 -0.25867 0.06367 0.01266 0.02115 150 4XX -0.04010 0.02057 -0.01272 -0.03976 -0.00344 151 4YY 0.00212 -0.00021 0.02101 -0.00635 0.01380 152 4ZZ -0.04400 0.01482 -0.01028 -0.04214 -0.00361 153 4XY 0.00353 0.05394 -0.01822 -0.01260 0.00364 154 4XZ 0.03596 -0.01609 -0.01304 0.02834 -0.05647 155 4YZ -0.00378 0.05932 -0.02249 -0.01786 -0.00427 156 20 O 1S -0.00213 0.00737 0.00119 0.00434 0.00343 157 2S -0.13986 -0.09619 -0.01261 -0.15656 -0.07787 158 2PX 0.10179 -0.02718 -0.07689 0.02792 0.10067 159 2PY -0.15664 -0.21100 -0.03962 -0.11667 -0.14941 160 2PZ -0.08792 -0.05690 -0.03768 -0.04660 0.04620 161 3S 0.61703 0.27754 0.07913 0.56888 0.54589 162 3PX 0.00951 0.21853 0.05036 -0.00994 0.04149 163 3PY 0.19741 0.01607 0.02169 0.15449 0.09892 164 3PZ -0.12204 0.25862 0.06407 0.01260 -0.02105 165 4XX -0.04010 -0.02057 -0.01277 -0.03975 0.00340 166 4YY 0.00212 0.00015 0.02100 -0.00635 -0.01381 167 4ZZ -0.04401 -0.01480 -0.01029 -0.04213 0.00358 168 4XY -0.00353 0.05391 0.01831 0.01257 0.00365 169 4XZ 0.03596 0.01612 -0.01302 0.02832 0.05646 170 4YZ 0.00380 0.05929 0.02258 0.01784 -0.00426 171 21 C 1S -0.01515 0.00000 -0.00357 -0.02240 0.00000 172 2S 0.14613 -0.00006 0.13312 0.25182 0.00002 173 2PX -0.06758 0.00008 -0.17514 -0.28164 -0.00007 174 2PY -0.00002 -0.85350 -0.00059 0.00024 -0.25760 175 2PZ -0.45841 0.00004 -0.22568 -0.30874 -0.00011 176 3S -0.30171 0.00012 -0.23194 -0.34958 -0.00006 177 3PX 0.11480 -0.00032 0.63255 0.66224 0.00028 178 3PY 0.00001 1.46686 0.00099 -0.00045 0.53803 179 3PZ 0.94767 -0.00021 0.72633 0.94788 0.00039 180 4XX 0.02772 0.00000 0.00795 0.01273 0.00000 181 4YY -0.03415 0.00003 -0.02553 -0.01967 0.00000 182 4ZZ -0.03183 -0.00002 0.00560 -0.02082 -0.00001 183 4XY 0.00000 -0.04313 -0.00003 0.00001 -0.03033 184 4XZ 0.00053 -0.00002 0.03054 0.01653 0.00001 185 4YZ 0.00000 -0.05048 -0.00004 0.00001 -0.02434 186 22 H 1S -0.16534 0.00004 -0.13009 -0.23019 -0.00009 187 2S -0.22760 0.00008 -0.19996 -0.31380 -0.00011 188 23 H 1S 0.06056 0.00005 -0.09355 -0.06910 -0.00005 189 2S 0.03877 0.00011 -0.19570 -0.13706 -0.00008 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60743 0.61335 0.61823 0.63631 1 1 C 1S 0.02299 -0.01985 0.00849 -0.02375 -0.02650 2 2S -0.06305 0.14439 0.12635 -0.22296 0.02182 3 2PX -0.22309 -0.05226 -0.48230 0.08611 -0.26959 4 2PY 0.28138 -0.11527 -0.06886 -0.17295 0.07858 5 2PZ -0.12516 0.25449 0.26157 0.06427 0.15257 6 3S -0.04728 -0.00809 -0.11463 0.67917 0.29955 7 3PX 0.19899 0.31548 0.61795 0.09390 0.61328 8 3PY -0.30206 -0.24915 0.23406 0.19725 0.08388 9 3PZ 0.02605 0.02203 -0.09246 0.11244 0.09984 10 4XX -0.01058 -0.00313 -0.01417 -0.02516 -0.02656 11 4YY 0.02674 0.01812 0.00209 -0.04655 -0.01844 12 4ZZ 0.00417 -0.00139 0.06270 0.00915 0.02957 13 4XY -0.01575 0.00196 -0.02490 -0.01466 0.01090 14 4XZ 0.01700 -0.01541 0.04331 -0.03477 -0.01489 15 4YZ -0.02143 0.00098 0.02859 -0.02743 -0.00040 16 2 C 1S -0.04633 0.03202 0.00304 0.02867 -0.00125 17 2S 0.00222 0.03528 0.14759 -0.06691 0.05548 18 2PX 0.02249 -0.01849 -0.15846 -0.19096 -0.12218 19 2PY 0.11247 -0.11490 0.06939 0.08318 -0.01326 20 2PZ 0.00280 0.12829 0.05842 0.22831 0.47157 21 3S -0.11832 0.08124 -0.47097 -0.23580 -0.47032 22 3PX -0.30234 0.45233 0.09889 0.42944 0.18795 23 3PY -0.07606 0.24837 -0.41829 -0.77678 -0.26962 24 3PZ -0.12651 0.32268 -0.05018 -0.09652 -0.60606 25 4XX 0.02318 -0.01965 0.01649 0.03102 0.01819 26 4YY -0.03221 0.03854 0.02962 -0.03256 -0.01884 27 4ZZ -0.04533 0.03158 -0.02857 0.01870 0.00443 28 4XY 0.03577 -0.02174 -0.02099 -0.01420 -0.02066 29 4XZ -0.06397 0.05134 -0.02241 0.00533 -0.01098 30 4YZ -0.01034 0.03615 0.02635 0.01177 0.01811 31 3 C 1S -0.04631 -0.03208 0.00298 0.02861 0.00125 32 2S 0.00215 -0.03539 0.14755 -0.06693 -0.05546 33 2PX 0.02279 0.01911 -0.15839 -0.19082 0.12213 34 2PY -0.11242 -0.11462 -0.06958 -0.08343 -0.01312 35 2PZ 0.00281 -0.12875 0.05836 0.22800 -0.47153 36 3S -0.11925 -0.08018 -0.47133 -0.23601 0.47028 37 3PX -0.30230 -0.45335 0.09812 0.42848 -0.18797 38 3PY 0.07662 0.24653 0.41887 0.77723 -0.26978 39 3PZ -0.12604 -0.32261 -0.05092 -0.09698 0.60588 40 4XX 0.02317 0.01957 0.01652 0.03104 -0.01821 41 4YY -0.03220 -0.03853 0.02955 -0.03262 0.01888 42 4ZZ -0.04532 -0.03157 -0.02862 0.01865 -0.00444 43 4XY -0.03577 -0.02180 0.02096 0.01415 -0.02063 44 4XZ -0.06398 -0.05133 -0.02249 0.00524 0.01099 45 4YZ 0.01036 0.03621 -0.02628 -0.01171 0.01810 46 4 C 1S 0.02294 0.01988 0.00851 -0.02371 0.02650 47 2S -0.06305 -0.14432 0.12613 -0.22322 -0.02178 48 2PX -0.22303 0.05287 -0.48225 0.08629 0.26954 49 2PY -0.28148 -0.11567 0.06864 0.17263 0.07864 50 2PZ -0.12522 -0.25515 0.26115 0.06376 -0.15256 51 3S -0.04646 0.00711 -0.11449 0.67910 -0.29976 52 3PX 0.19967 -0.31665 0.61753 0.09314 -0.61321 53 3PY 0.30237 -0.24841 -0.23462 -0.19769 0.08382 54 3PZ 0.02669 -0.02204 -0.09242 0.11239 -0.09977 55 4XX -0.01057 0.00318 -0.01416 -0.02513 0.02657 56 4YY 0.02669 -0.01806 0.00204 -0.04661 0.01842 57 4ZZ 0.00416 0.00129 0.06271 0.00915 -0.02956 58 4XY 0.01575 0.00188 0.02490 0.01466 0.01088 59 4XZ 0.01697 0.01540 0.04333 -0.03474 0.01491 60 4YZ 0.02142 0.00097 -0.02861 0.02742 -0.00043 61 5 H 1S 0.01120 -0.04069 0.20316 -0.23038 -0.06933 62 2S 0.00005 0.13953 0.08639 0.12283 0.16895 63 6 H 1S 0.01105 0.04078 0.20318 -0.23034 0.06949 64 2S 0.00032 -0.13988 0.08622 0.12253 -0.16895 65 7 C 1S -0.00533 0.01845 0.01201 -0.00896 -0.01498 66 2S -0.34793 0.22839 0.13638 -0.21671 0.14397 67 2PX -0.10747 0.17621 0.12790 -0.03992 -0.01430 68 2PY 0.06075 -0.33711 0.16156 0.06918 0.23765 69 2PZ -0.12513 0.23676 -0.04706 -0.12693 -0.11708 70 3S 0.64555 -0.66068 0.03037 0.46091 -0.68305 71 3PX 0.26554 -0.53533 -0.14804 0.14127 0.17567 72 3PY -0.16221 0.33575 -0.39279 -0.20951 -0.76962 73 3PZ 0.19568 -0.51817 -0.00461 0.06494 -0.15685 74 4XX 0.01626 -0.02779 0.02562 0.00531 0.05021 75 4YY -0.03597 0.06433 0.03868 -0.01181 -0.04350 76 4ZZ -0.01961 -0.00798 -0.02290 -0.02910 0.00401 77 4XY -0.01725 0.00328 0.01258 -0.01359 0.00559 78 4XZ -0.01729 -0.00246 0.01810 -0.01522 -0.00562 79 4YZ -0.04666 0.00513 0.00044 -0.05779 -0.00839 80 8 H 1S -0.17119 0.09541 0.00255 -0.28331 -0.20244 81 2S 0.04863 -0.04638 -0.18007 0.01033 -0.24498 82 9 C 1S -0.00533 -0.01846 0.01196 -0.00899 0.01500 83 2S -0.34786 -0.22839 0.13604 -0.21705 -0.14377 84 2PX -0.10717 -0.17650 0.12755 -0.04013 0.01438 85 2PY -0.06044 -0.33671 -0.16222 -0.06959 0.23752 86 2PZ -0.12500 -0.23651 -0.04745 -0.12719 0.11717 87 3S 0.64567 0.66023 0.03137 0.46226 0.68286 88 3PX 0.26488 0.53557 -0.14701 0.14197 -0.17587 89 3PY 0.16177 0.33478 0.39361 0.20962 -0.76945 90 3PZ 0.19564 0.51818 -0.00377 0.06568 0.15663 91 4XX 0.01623 0.02775 0.02568 0.00533 -0.05020 92 4YY -0.03594 -0.06438 0.03856 -0.01192 0.04354 93 4ZZ -0.01961 0.00805 -0.02287 -0.02908 -0.00402 94 4XY 0.01725 0.00329 -0.01258 0.01360 0.00558 95 4XZ -0.01731 0.00244 0.01810 -0.01522 0.00563 96 4YZ 0.04665 0.00504 -0.00041 0.05780 -0.00840 97 10 H 1S -0.17113 -0.09504 0.00233 -0.28341 0.20256 98 2S 0.04868 0.04667 -0.18007 0.01048 0.24487 99 11 H 1S -0.23793 -0.16242 0.10847 -0.05980 0.02506 100 2S 0.00842 -0.03204 -0.24803 -0.31255 0.05897 101 12 H 1S -0.23793 0.16232 0.10875 -0.05953 -0.02492 102 2S 0.00862 0.03291 -0.24793 -0.31248 -0.05904 103 13 C 1S 0.01475 0.00272 0.00444 -0.00859 -0.02528 104 2S -0.12541 -0.14552 -0.01725 -0.02008 0.23402 105 2PX 0.00932 0.09567 0.16374 0.06147 -0.07816 106 2PY -0.24641 0.04688 0.05497 0.33693 -0.31945 107 2PZ 0.33540 0.38612 0.05368 0.02733 0.01525 108 3S 0.33037 0.51289 0.01915 -0.10222 -1.00021 109 3PX 0.05091 -0.20261 -0.29612 -0.19841 0.18652 110 3PY 0.35136 0.01328 -0.17887 -0.64574 0.75631 111 3PZ -0.39519 -1.03818 -0.28722 -0.19830 0.11158 112 4XX -0.00544 0.01700 0.02318 0.03489 0.03158 113 4YY 0.01431 -0.00217 -0.02675 -0.06351 -0.03133 114 4ZZ -0.00033 -0.02034 0.00269 0.00941 -0.00900 115 4XY -0.01813 -0.00334 0.01066 -0.00903 0.00517 116 4XZ -0.00126 -0.00806 0.00997 -0.01346 -0.02599 117 4YZ -0.00832 0.00062 0.00250 -0.04211 0.01763 118 14 H 1S -0.01262 0.06802 0.15700 0.00614 -0.03305 119 2S -0.01747 0.01840 0.09282 0.12522 -0.13485 120 15 H 1S 0.02453 0.02245 0.06171 0.03828 -0.04347 121 2S 0.03050 0.10381 0.07012 0.06543 -0.16981 122 16 C 1S 0.01476 -0.00271 0.00442 -0.00860 0.02528 123 2S -0.12544 0.14553 -0.01687 -0.01977 -0.23401 124 2PX 0.00944 -0.09605 0.16358 0.06147 0.07828 125 2PY 0.24620 0.04769 -0.05472 -0.33676 -0.31943 126 2PZ 0.33542 -0.38611 0.05302 0.02653 -0.01540 127 3S 0.33030 -0.51261 0.01775 -0.10330 1.00022 128 3PX 0.05090 0.20348 -0.29584 -0.19826 -0.18681 129 3PY -0.35150 0.01159 0.17854 0.64567 0.75630 130 3PZ -0.39522 1.03875 -0.28525 -0.19609 -0.11135 131 4XX -0.00545 -0.01709 0.02317 0.03486 -0.03156 132 4YY 0.01432 0.00232 -0.02676 -0.06352 0.03132 133 4ZZ -0.00033 0.02030 0.00272 0.00947 0.00900 134 4XY 0.01813 -0.00334 -0.01066 0.00904 0.00515 135 4XZ -0.00126 0.00810 0.00996 -0.01346 0.02602 136 4YZ 0.00831 0.00055 -0.00251 0.04209 0.01761 137 17 H 1S -0.01269 -0.06824 0.15686 0.00600 0.03314 138 2S -0.01766 -0.01866 0.09271 0.12504 0.13493 139 18 H 1S 0.02459 -0.02262 0.06166 0.03827 0.04350 140 2S 0.03054 -0.10402 0.06981 0.06520 0.16972 141 19 O 1S 0.00312 0.00518 0.00037 0.00267 -0.00253 142 2S -0.02578 -0.02865 0.01990 -0.06325 0.05444 143 2PX -0.05912 -0.07575 -0.00539 0.02998 0.01939 144 2PY -0.10311 -0.09267 -0.03135 -0.13873 0.02637 145 2PZ -0.03144 -0.05435 0.04671 -0.04803 -0.04084 146 3S -0.12405 -0.39299 -0.09195 0.00181 -0.03976 147 3PX 0.10639 0.16417 0.02315 0.05367 -0.02377 148 3PY 0.01748 0.07622 -0.03002 0.02720 0.03781 149 3PZ 0.10299 0.11049 0.00091 0.02987 -0.03688 150 4XX -0.03160 -0.04997 -0.00157 -0.03268 0.03823 151 4YY -0.00103 0.00504 0.00501 -0.02292 0.00363 152 4ZZ -0.00324 -0.00952 0.00512 -0.01443 0.00613 153 4XY -0.01986 -0.01734 -0.00227 -0.02097 -0.00113 154 4XZ -0.03220 -0.05520 0.00739 -0.01461 0.01014 155 4YZ -0.00811 -0.01179 0.00719 -0.00979 -0.00319 156 20 O 1S 0.00312 -0.00518 0.00036 0.00266 0.00252 157 2S -0.02574 0.02870 0.01996 -0.06315 -0.05439 158 2PX -0.05923 0.07565 -0.00525 0.03003 -0.01940 159 2PY 0.10323 -0.09290 0.03119 0.13867 0.02633 160 2PZ -0.03146 0.05433 0.04678 -0.04789 0.04090 161 3S -0.12448 0.39304 -0.09127 0.00212 0.03974 162 3PX 0.10640 -0.16423 0.02283 0.05342 0.02375 163 3PY -0.01757 0.07620 0.03014 -0.02712 0.03785 164 3PZ 0.10301 -0.11045 0.00069 0.02965 0.03686 165 4XX -0.03163 0.05001 -0.00148 -0.03261 -0.03821 166 4YY -0.00102 -0.00501 0.00500 -0.02291 -0.00361 167 4ZZ -0.00324 0.00952 0.00513 -0.01440 -0.00612 168 4XY 0.01987 -0.01738 0.00224 0.02094 -0.00114 169 4XZ -0.03225 0.05520 0.00749 -0.01454 -0.01012 170 4YZ 0.00811 -0.01178 -0.00722 0.00976 -0.00319 171 21 C 1S 0.00672 -0.00001 0.00311 0.00174 0.00000 172 2S -0.03539 0.00005 -0.00721 -0.03273 0.00003 173 2PX -0.08772 -0.00009 0.02114 0.02755 -0.00001 174 2PY 0.00009 0.04604 0.00004 0.00014 -0.00713 175 2PZ -0.04555 0.00006 0.08452 -0.12316 0.00005 176 3S -0.01868 0.00000 -0.07414 0.07533 -0.00008 177 3PX 0.46560 0.00024 -0.14452 0.05302 -0.00005 178 3PY -0.00022 -0.09954 -0.00009 -0.00032 0.07581 179 3PZ 0.29349 -0.00011 -0.34152 0.52024 -0.00021 180 4XX 0.00061 0.00001 -0.01688 0.00843 -0.00001 181 4YY -0.00666 -0.00002 0.01212 0.01984 0.00000 182 4ZZ 0.00258 0.00001 0.01032 -0.02786 0.00001 183 4XY 0.00001 -0.02055 -0.00002 -0.00001 0.01141 184 4XZ 0.03119 -0.00001 -0.01173 0.03020 -0.00001 185 4YZ 0.00001 -0.00656 0.00000 0.00001 -0.00525 186 22 H 1S -0.08736 0.00002 0.10537 -0.19899 0.00009 187 2S -0.05854 0.00003 0.14870 -0.19918 0.00009 188 23 H 1S -0.08723 -0.00002 -0.00109 -0.02246 0.00000 189 2S -0.20517 -0.00015 0.09486 -0.00116 0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71283 0.72293 0.74094 1 1 C 1S -0.04389 0.04066 -0.02178 -0.00067 -0.02251 2 2S 0.18408 0.01596 -0.19133 0.03952 0.11331 3 2PX 0.42780 0.01923 -0.02952 -0.14881 -0.36928 4 2PY 0.24112 -0.19986 -0.18996 0.00900 0.10184 5 2PZ -0.16973 0.06717 0.12711 0.11318 0.23476 6 3S -0.68015 0.05629 -0.49777 0.33070 -0.36104 7 3PX -0.68453 -0.01971 -0.18008 0.43575 0.95749 8 3PY -0.61386 -0.00944 0.28712 -0.08000 -0.15865 9 3PZ 0.27653 -0.18076 -0.44500 -0.18001 -0.40942 10 4XX 0.01809 0.00021 -0.01717 -0.00206 0.00080 11 4YY -0.05571 0.03385 -0.03662 0.00922 -0.01787 12 4ZZ -0.00470 0.01634 -0.01255 0.00319 0.01677 13 4XY 0.00622 0.00961 0.05108 -0.03837 0.00902 14 4XZ -0.04063 0.04480 -0.05955 0.00281 -0.01298 15 4YZ 0.01271 0.00700 0.03755 -0.01356 0.00665 16 2 C 1S 0.01596 0.00040 0.01539 0.00177 -0.01016 17 2S -0.13193 0.19973 -0.31508 -0.15357 -0.06502 18 2PX 0.20706 -0.02790 0.22031 0.27955 0.33112 19 2PY -0.09175 0.22002 -0.38880 0.10205 0.03107 20 2PZ 0.16106 -0.02597 0.03757 -0.57863 -0.07814 21 3S 0.52175 -0.56591 0.75194 0.51783 -0.17651 22 3PX 0.05431 0.06076 -0.79417 -0.18684 -0.62175 23 3PY 0.31343 -0.59607 0.95255 -0.28799 -0.04450 24 3PZ -0.20151 0.12249 -0.14155 1.37130 0.13266 25 4XX -0.03422 0.01575 -0.00044 0.00463 0.00740 26 4YY 0.02155 0.01496 0.02482 -0.04487 0.00828 27 4ZZ 0.01794 -0.02117 -0.01898 0.02187 -0.03449 28 4XY -0.01044 -0.01118 0.00615 0.01328 0.01575 29 4XZ 0.03370 0.00779 0.01102 0.00163 -0.00899 30 4YZ -0.02063 -0.02493 -0.01127 0.01102 -0.00454 31 3 C 1S -0.01596 -0.00039 0.01539 0.00177 0.01017 32 2S 0.13199 -0.19974 -0.31505 -0.15351 0.06538 33 2PX -0.20699 0.02792 0.22054 0.27930 -0.33054 34 2PY -0.09177 0.22000 0.38881 -0.10198 0.03092 35 2PZ -0.16109 0.02605 0.03773 -0.57859 0.07896 36 3S -0.52201 0.56574 0.75140 0.51816 0.17585 37 3PX -0.05439 -0.06070 -0.79418 -0.18677 0.62051 38 3PY 0.31369 -0.59581 -0.95236 0.28764 -0.04435 39 3PZ 0.20162 -0.12252 -0.14161 1.37115 -0.13477 40 4XX 0.03423 -0.01574 -0.00043 0.00462 -0.00737 41 4YY -0.02155 -0.01495 0.02482 -0.04484 -0.00825 42 4ZZ -0.01795 0.02117 -0.01898 0.02189 0.03448 43 4XY -0.01044 -0.01117 -0.00612 -0.01329 0.01581 44 4XZ -0.03371 -0.00780 0.01103 0.00164 0.00905 45 4YZ -0.02063 -0.02493 0.01128 -0.01103 -0.00451 46 4 C 1S 0.04388 -0.04068 -0.02179 -0.00066 0.02247 47 2S -0.18412 -0.01602 -0.19127 0.03951 -0.11316 48 2PX -0.42790 -0.01925 -0.02954 -0.14849 0.36933 49 2PY 0.24122 -0.19977 0.19010 -0.00909 0.10213 50 2PZ 0.16983 -0.06716 0.12726 0.11295 -0.23442 51 3S 0.68024 -0.05600 -0.49763 0.33048 0.35983 52 3PX 0.68468 0.01981 -0.17958 0.43479 -0.95782 53 3PY -0.61407 -0.00952 -0.28695 0.07999 -0.15933 54 3PZ -0.27665 0.18084 -0.44486 -0.17988 0.40891 55 4XX -0.01811 -0.00021 -0.01720 -0.00203 -0.00083 56 4YY 0.05569 -0.03387 -0.03658 0.00919 0.01783 57 4ZZ 0.00472 -0.01634 -0.01255 0.00319 -0.01675 58 4XY 0.00625 0.00961 -0.05108 0.03838 0.00899 59 4XZ 0.04063 -0.04481 -0.05958 0.00282 0.01291 60 4YZ 0.01271 0.00702 -0.03756 0.01357 0.00661 61 5 H 1S -0.15107 0.17446 -0.03549 -0.04070 -0.03737 62 2S -0.04244 -0.24943 -0.17678 0.10221 0.11777 63 6 H 1S 0.15105 -0.17452 -0.03546 -0.04073 0.03706 64 2S 0.04250 0.24950 -0.17661 0.10202 -0.11770 65 7 C 1S 0.00159 0.01345 0.00636 -0.01662 -0.00627 66 2S -0.09432 -0.02712 -0.16151 -0.11923 -0.33759 67 2PX -0.29351 0.08910 0.01244 -0.09416 -0.31948 68 2PY -0.09445 -0.20687 0.16820 0.02570 -0.38109 69 2PZ 0.10986 0.05376 -0.22060 0.06937 -0.00957 70 3S 0.51557 0.34673 0.49811 0.50503 1.87008 71 3PX 0.68348 -0.25195 0.15922 0.02856 1.00567 72 3PY 0.32282 0.69173 -0.37794 -0.19787 1.04108 73 3PZ -0.05495 0.03165 0.45949 0.00722 0.60739 74 4XX -0.01614 -0.03511 0.03096 -0.02273 -0.01324 75 4YY 0.01973 0.03974 0.00459 -0.01106 0.05510 76 4ZZ 0.00311 0.00450 -0.03594 0.00305 -0.02734 77 4XY -0.00431 -0.00343 -0.03106 -0.02837 -0.01762 78 4XZ 0.00650 -0.00723 0.00862 -0.00055 0.00379 79 4YZ -0.00049 0.00722 0.00739 -0.00892 -0.00470 80 8 H 1S 0.02599 0.17396 0.04818 -0.06177 -0.07831 81 2S 0.06707 0.13579 0.01430 -0.06306 0.39526 82 9 C 1S -0.00160 -0.01345 0.00636 -0.01661 0.00627 83 2S 0.09425 0.02704 -0.16151 -0.11921 0.33762 84 2PX 0.29345 -0.08911 0.01228 -0.09396 0.31908 85 2PY -0.09449 -0.20689 -0.16809 -0.02576 -0.38106 86 2PZ -0.10987 -0.05386 -0.22052 0.06928 0.00957 87 3S -0.51523 -0.34661 0.49832 0.50483 -1.86993 88 3PX -0.68340 0.25202 0.15957 0.02805 -1.00509 89 3PY 0.32304 0.69181 0.37790 0.19775 1.04114 90 3PZ 0.05504 -0.03148 0.45956 0.00732 -0.60711 91 4XX 0.01615 0.03512 0.03097 -0.02274 0.01324 92 4YY -0.01973 -0.03974 0.00460 -0.01106 -0.05510 93 4ZZ -0.00312 -0.00451 -0.03594 0.00306 0.02737 94 4XY -0.00430 -0.00343 0.03107 0.02836 -0.01759 95 4XZ -0.00650 0.00722 0.00864 -0.00056 -0.00374 96 4YZ -0.00047 0.00722 -0.00738 0.00892 -0.00479 97 10 H 1S -0.02609 -0.17401 0.04815 -0.06167 0.07859 98 2S -0.06711 -0.13579 0.01429 -0.06300 -0.39551 99 11 H 1S -0.14274 -0.13516 0.05771 -0.09197 -0.02545 100 2S 0.00291 0.13455 0.31164 -0.05811 0.02084 101 12 H 1S 0.14272 0.13515 0.05765 -0.09197 0.02559 102 2S -0.00301 -0.13465 0.31162 -0.05812 -0.02094 103 13 C 1S -0.01275 -0.02764 0.00406 -0.02146 -0.00405 104 2S 0.06146 0.31582 -0.10743 0.11662 0.02068 105 2PX 0.07098 0.01413 -0.09415 -0.04720 0.06430 106 2PY -0.29713 -0.45348 -0.08288 0.29162 0.06660 107 2PZ 0.11987 -0.24329 -0.14121 -0.10988 -0.12051 108 3S -0.24958 -1.09497 0.30107 -0.91075 0.10662 109 3PX -0.11583 0.11575 0.30537 0.18959 -0.20500 110 3PY 0.62682 1.47124 0.38926 -0.66663 -0.24659 111 3PZ -0.33524 0.97889 0.40945 0.37643 0.37347 112 4XX 0.01801 0.00982 -0.02295 0.03434 -0.00571 113 4YY -0.02990 -0.03741 0.01019 -0.01433 0.00689 114 4ZZ 0.00502 0.02596 0.00647 -0.04538 -0.00187 115 4XY -0.00144 -0.00091 -0.01800 0.02752 0.00016 116 4XZ -0.00003 0.01833 -0.01212 -0.00582 0.00856 117 4YZ 0.00861 0.00199 0.06661 -0.00364 -0.00244 118 14 H 1S -0.02427 -0.14083 -0.07605 0.01291 -0.05499 119 2S -0.07957 -0.35720 -0.19627 -0.08559 0.07321 120 15 H 1S -0.02150 -0.19719 0.07252 -0.18920 0.00235 121 2S -0.05708 -0.36649 -0.28897 0.09130 -0.09132 122 16 C 1S 0.01275 0.02763 0.00405 -0.02146 0.00409 123 2S -0.06148 -0.31582 -0.10740 0.11659 -0.02067 124 2PX -0.07092 -0.01411 -0.09439 -0.04714 -0.06431 125 2PY -0.29714 -0.45360 0.08291 -0.29158 0.06696 126 2PZ -0.11987 0.24321 -0.14120 -0.10985 0.12094 127 3S 0.24958 1.09492 0.30100 -0.91072 -0.10546 128 3PX 0.11576 -0.11595 0.30602 0.18944 0.20490 129 3PY 0.62687 1.47159 -0.38958 0.66660 -0.24723 130 3PZ 0.33519 -0.97862 0.40934 0.37633 -0.37483 131 4XX -0.01801 -0.00983 -0.02297 0.03435 0.00569 132 4YY 0.02989 0.03740 0.01021 -0.01434 -0.00686 133 4ZZ -0.00502 -0.02595 0.00646 -0.04539 0.00194 134 4XY -0.00144 -0.00093 0.01800 -0.02752 0.00018 135 4XZ 0.00004 -0.01834 -0.01213 -0.00582 -0.00854 136 4YZ 0.00863 0.00203 -0.06661 0.00366 -0.00235 137 17 H 1S 0.02429 0.14090 -0.07618 0.01304 0.05517 138 2S 0.07963 0.35714 -0.19645 -0.08553 -0.07302 139 18 H 1S 0.02150 0.19711 0.07257 -0.18932 -0.00221 140 2S 0.05714 0.36660 -0.28896 0.09139 0.09175 141 19 O 1S -0.00051 0.00501 0.00675 0.00640 -0.00806 142 2S -0.03360 -0.00152 -0.02270 0.00864 -0.04026 143 2PX 0.05318 -0.09551 -0.18949 -0.02532 0.09257 144 2PY 0.02597 -0.10270 -0.10304 -0.06963 0.07018 145 2PZ -0.00894 0.10320 0.08253 0.01065 -0.05270 146 3S 0.25037 -0.25318 -0.28664 -0.18790 0.61517 147 3PX -0.04271 0.08568 0.22136 0.10739 -0.24788 148 3PY -0.05040 0.05919 0.07820 0.06088 -0.16545 149 3PZ -0.06207 -0.02943 0.03332 0.01419 -0.09692 150 4XX -0.00803 -0.02371 -0.04354 0.00605 -0.00330 151 4YY -0.00430 0.01188 -0.00046 -0.00066 0.00725 152 4ZZ -0.00240 -0.00409 0.00702 0.00569 -0.02206 153 4XY 0.00575 0.00622 -0.00989 -0.00274 0.02695 154 4XZ 0.01986 -0.01618 -0.02284 -0.00368 0.03064 155 4YZ 0.02322 0.00583 -0.00951 -0.01710 0.04016 156 20 O 1S 0.00051 -0.00501 0.00675 0.00640 0.00806 157 2S 0.03357 0.00149 -0.02278 0.00867 0.04018 158 2PX -0.05319 0.09552 -0.18941 -0.02541 -0.09276 159 2PY 0.02605 -0.10264 0.10301 0.06967 0.07014 160 2PZ 0.00894 -0.10324 0.08248 0.01076 0.05266 161 3S -0.25046 0.25314 -0.28631 -0.18818 -0.61529 162 3PX 0.04279 -0.08566 0.22124 0.10752 0.24809 163 3PY -0.05044 0.05915 -0.07818 -0.06093 -0.16549 164 3PZ 0.06209 0.02944 0.03329 0.01419 0.09699 165 4XX 0.00801 0.02369 -0.04357 0.00605 0.00325 166 4YY 0.00428 -0.01189 -0.00048 -0.00066 -0.00727 167 4ZZ 0.00240 0.00408 0.00700 0.00571 0.02204 168 4XY 0.00576 0.00622 0.00990 0.00274 0.02693 169 4XZ -0.01986 0.01617 -0.02284 -0.00369 -0.03068 170 4YZ 0.02323 0.00583 0.00949 0.01711 0.04015 171 21 C 1S 0.00000 0.00000 -0.00782 -0.00063 -0.00001 172 2S -0.00001 -0.00007 -0.02790 0.03201 -0.00015 173 2PX 0.00001 0.00004 -0.14207 0.04270 0.00002 174 2PY -0.00691 -0.11716 -0.00005 0.00002 0.00317 175 2PZ -0.00001 -0.00007 0.19919 -0.00973 0.00000 176 3S 0.00004 0.00011 0.07487 -0.03195 0.00031 177 3PX 0.00000 -0.00006 0.55976 -0.11930 0.00012 178 3PY 0.02812 0.23169 0.00007 -0.00002 0.09580 179 3PZ 0.00006 0.00014 -0.30152 0.09418 0.00018 180 4XX 0.00000 0.00000 -0.01674 0.00899 -0.00001 181 4YY 0.00001 0.00000 0.00981 0.02204 -0.00003 182 4ZZ -0.00001 -0.00001 0.00295 -0.01697 0.00000 183 4XY 0.01310 -0.01828 -0.00001 0.00001 0.02575 184 4XZ 0.00001 0.00000 0.03375 0.01119 0.00002 185 4YZ 0.00173 -0.01544 0.00000 0.00001 0.01047 186 22 H 1S -0.00004 0.00000 -0.08964 -0.09417 -0.00009 187 2S -0.00002 -0.00008 0.25217 0.00826 -0.00014 188 23 H 1S -0.00002 0.00000 -0.21829 -0.02977 -0.00010 189 2S 0.00000 0.00001 -0.28161 0.08682 -0.00010 86 87 88 89 90 V V V V V Eigenvalues -- 0.75190 0.77536 0.79575 0.79877 0.81070 1 1 C 1S 0.02613 0.00435 0.01006 0.00283 0.00894 2 2S -0.18306 -0.00525 0.02144 0.10202 -0.01144 3 2PX 0.00020 -0.01299 0.15212 0.00884 0.07108 4 2PY 0.17763 0.09365 0.07392 0.41301 0.05480 5 2PZ -0.20890 -0.05863 -0.01443 -0.05192 0.00637 6 3S 0.63212 0.79568 -0.00416 -1.19664 0.04478 7 3PX 0.02079 0.23354 -0.20452 -0.73920 -0.09415 8 3PY -0.45097 -0.33664 -0.08801 -0.93625 -0.05498 9 3PZ 0.28684 0.28225 -0.06381 -0.46148 -0.08840 10 4XX 0.01614 0.00729 0.01225 0.02296 -0.00284 11 4YY 0.00608 0.01566 -0.00025 -0.05607 -0.00167 12 4ZZ -0.01692 -0.00735 -0.00272 0.02454 0.01069 13 4XY 0.00135 -0.03611 0.02546 -0.00660 0.01306 14 4XZ 0.03202 0.01440 0.02364 0.01564 0.01707 15 4YZ -0.01577 -0.05232 0.02052 -0.01729 0.01244 16 2 C 1S -0.00366 0.00522 -0.00440 -0.01244 -0.00369 17 2S -0.17623 0.08618 0.11661 0.14785 -0.00304 18 2PX -0.41615 -0.21897 0.10508 -0.33521 0.05447 19 2PY -0.22942 0.15287 0.07244 -0.01550 0.06705 20 2PZ -0.27866 -0.08721 -0.02460 0.12333 -0.05984 21 3S 0.19720 -0.49497 0.00074 0.06458 0.16031 22 3PX 0.69188 0.69078 -0.20498 0.06803 -0.08306 23 3PY 0.47338 -0.59514 0.02666 0.41690 -0.08742 24 3PZ 0.77567 0.49055 0.10621 -0.62786 0.13229 25 4XX -0.02386 0.01243 -0.01284 0.01379 0.00265 26 4YY -0.00046 -0.00933 0.02459 0.03469 0.00565 27 4ZZ -0.00091 -0.00541 -0.00008 -0.03136 -0.01210 28 4XY 0.03317 0.02528 -0.01054 0.02774 0.00230 29 4XZ -0.03610 0.00903 0.00062 0.01366 0.00640 30 4YZ 0.01606 0.00937 -0.00111 0.00123 -0.00262 31 3 C 1S -0.00365 0.00521 -0.00442 0.01244 -0.00370 32 2S -0.17607 0.08615 0.11676 -0.14765 -0.00288 33 2PX -0.41656 -0.21916 0.10482 0.33541 0.05439 34 2PY 0.22956 -0.15285 -0.07232 -0.01594 -0.06696 35 2PZ -0.27852 -0.08739 -0.02440 -0.12357 -0.05954 36 3S 0.19699 -0.49456 0.00108 -0.06480 0.15996 37 3PX 0.69292 0.69075 -0.20498 -0.06781 -0.08289 38 3PY -0.47345 0.59497 -0.02757 0.41773 0.08691 39 3PZ 0.77548 0.49098 0.10552 0.62914 0.13108 40 4XX -0.02388 0.01241 -0.01283 -0.01375 0.00265 41 4YY -0.00047 -0.00933 0.02461 -0.03471 0.00565 42 4ZZ -0.00085 -0.00541 -0.00010 0.03136 -0.01209 43 4XY -0.03312 -0.02532 0.01054 0.02774 -0.00226 44 4XZ -0.03611 0.00902 0.00064 -0.01365 0.00640 45 4YZ -0.01606 -0.00938 0.00112 0.00120 0.00264 46 4 C 1S 0.02618 0.00436 0.01007 -0.00283 0.00896 47 2S -0.18332 -0.00527 0.02154 -0.10189 -0.01146 48 2PX 0.00070 -0.01308 0.15217 -0.00866 0.07124 49 2PY -0.17732 -0.09390 -0.07421 0.41291 -0.05470 50 2PZ -0.20926 -0.05868 -0.01446 0.05199 0.00635 51 3S 0.63322 0.79554 -0.00561 1.19745 0.04427 52 3PX 0.01965 0.23345 -0.20543 0.73932 -0.09501 53 3PY 0.45051 0.33685 0.08890 -0.93608 0.05490 54 3PZ 0.28772 0.28198 -0.06437 0.46143 -0.08843 55 4XX 0.01613 0.00732 0.01225 -0.02296 -0.00286 56 4YY 0.00612 0.01560 -0.00028 0.05609 -0.00165 57 4ZZ -0.01695 -0.00734 -0.00271 -0.02453 0.01068 58 4XY -0.00134 0.03612 -0.02546 -0.00655 -0.01307 59 4XZ 0.03204 0.01443 0.02363 -0.01563 0.01706 60 4YZ 0.01578 0.05234 -0.02052 -0.01722 -0.01246 61 5 H 1S 0.18821 -0.11643 0.15096 -0.07368 0.09839 62 2S -0.12490 0.15321 -0.24590 -0.49966 -0.18162 63 6 H 1S 0.18830 -0.11648 0.15090 0.07357 0.09841 64 2S -0.12499 0.15301 -0.24641 0.49973 -0.18182 65 7 C 1S 0.00558 0.01482 0.00121 0.00873 -0.00525 66 2S -0.00688 -0.01729 0.27403 -0.08441 0.14414 67 2PX 0.28067 0.13334 0.14402 0.02135 0.03754 68 2PY 0.05666 -0.10274 0.08570 -0.32555 -0.01261 69 2PZ -0.11528 -0.16827 0.21081 -0.30740 0.05116 70 3S -0.20843 -0.44526 -0.11613 0.86630 -0.18020 71 3PX -0.32939 -0.19910 -0.32653 0.36666 -0.11974 72 3PY -0.05231 0.51322 -0.27772 1.44325 0.02895 73 3PZ -0.00294 0.29689 -0.38721 0.97819 -0.01374 74 4XX 0.00317 0.00246 -0.01605 -0.01522 0.01445 75 4YY 0.00808 -0.02457 0.04107 0.05819 0.01678 76 4ZZ -0.02589 0.03922 -0.00116 -0.00833 -0.02625 77 4XY 0.01243 0.03730 -0.04759 -0.00417 -0.00167 78 4XZ -0.03422 0.04486 0.02651 -0.01004 0.01018 79 4YZ -0.04436 0.01523 -0.05743 -0.00395 -0.01675 80 8 H 1S -0.17340 0.27526 -0.17698 -0.01101 -0.05881 81 2S 0.20624 0.17693 -0.06836 0.86371 0.13332 82 9 C 1S 0.00559 0.01483 0.00122 -0.00874 -0.00525 83 2S -0.00622 -0.01734 0.27396 0.08453 0.14422 84 2PX 0.28117 0.13346 0.14398 -0.02134 0.03745 85 2PY -0.05742 0.10271 -0.08545 -0.32561 0.01267 86 2PZ -0.11516 -0.16835 0.21061 0.30758 0.05136 87 3S -0.21213 -0.44550 -0.11540 -0.86625 -0.18045 88 3PX -0.33115 -0.19951 -0.32610 -0.36694 -0.11957 89 3PY 0.05468 -0.51311 0.27664 1.44348 -0.02894 90 3PZ -0.00438 0.29683 -0.38653 -0.97828 -0.01444 91 4XX 0.00320 0.00244 -0.01605 0.01517 0.01446 92 4YY 0.00794 -0.02458 0.04110 -0.05818 0.01678 93 4ZZ -0.02583 0.03922 -0.00115 0.00838 -0.02626 94 4XY -0.01246 -0.03731 0.04759 -0.00416 0.00166 95 4XZ -0.03422 0.04484 0.02651 0.01007 0.01018 96 4YZ 0.04436 -0.01525 0.05744 -0.00393 0.01677 97 10 H 1S -0.17328 0.27530 -0.17702 0.01099 -0.05885 98 2S 0.20526 0.17687 -0.06770 -0.86383 0.13308 99 11 H 1S -0.07065 -0.02067 0.08793 0.06264 0.03390 100 2S 0.19746 -0.22027 -0.03803 -0.13059 -0.09549 101 12 H 1S -0.07056 -0.02057 0.08798 -0.06258 0.03391 102 2S 0.19745 -0.22026 -0.03842 0.13015 -0.09575 103 13 C 1S -0.01432 -0.00145 0.01023 -0.00337 0.00160 104 2S -0.07855 -0.05343 0.08785 0.05474 0.13050 105 2PX 0.00165 0.01241 -0.00135 0.02159 0.23557 106 2PY 0.08169 0.14044 -0.03161 0.15131 0.02867 107 2PZ -0.19756 -0.00084 0.01151 -0.04062 -0.00144 108 3S -0.21573 -0.31072 -0.24863 0.06152 -0.33460 109 3PX 0.06471 -0.22122 0.12711 -0.26930 -0.25732 110 3PY -0.03294 -0.42757 -0.07768 -0.90985 -0.14196 111 3PZ 0.71013 0.01481 -0.13310 0.16198 -0.05245 112 4XX -0.00971 0.01233 0.01484 0.03260 -0.00052 113 4YY -0.00113 -0.03900 -0.00646 0.01821 0.00514 114 4ZZ -0.02406 0.00855 0.01128 -0.04476 0.01805 115 4XY -0.00158 0.01421 -0.05778 0.01103 -0.06492 116 4XZ -0.01087 -0.03288 -0.02163 0.05816 -0.03925 117 4YZ 0.06527 -0.02028 0.01702 -0.00415 0.01556 118 14 H 1S -0.13399 -0.00811 -0.02916 0.24525 -0.17435 119 2S -0.19834 0.24899 0.11665 0.14629 0.40916 120 15 H 1S -0.04973 0.00843 0.28241 -0.21539 0.26227 121 2S -0.31914 -0.06016 -0.05699 0.23127 -0.26260 122 16 C 1S -0.01431 -0.00144 0.01022 0.00339 0.00160 123 2S -0.07859 -0.05346 0.08787 -0.05454 0.13042 124 2PX 0.00133 0.01257 -0.00138 -0.02169 0.23526 125 2PY -0.08156 -0.14039 0.03144 0.15118 -0.02892 126 2PZ -0.19745 -0.00081 0.01143 0.04071 -0.00166 127 3S -0.21603 -0.31072 -0.24824 -0.06273 -0.33421 128 3PX 0.06577 -0.22186 0.12694 0.26952 -0.25627 129 3PY 0.03222 0.42746 0.07872 -0.90896 0.14319 130 3PZ 0.70970 0.01476 -0.13313 -0.16241 -0.05174 131 4XX -0.00971 0.01234 0.01485 -0.03257 -0.00055 132 4YY -0.00112 -0.03901 -0.00643 -0.01825 0.00517 133 4ZZ -0.02407 0.00856 0.01125 0.04478 0.01804 134 4XY 0.00157 -0.01420 0.05778 0.01106 0.06492 135 4XZ -0.01092 -0.03285 -0.02158 -0.05818 -0.03925 136 4YZ -0.06528 0.02028 -0.01703 -0.00414 -0.01558 137 17 H 1S -0.13396 -0.00797 -0.02898 -0.24511 -0.17434 138 2S -0.19869 0.24926 0.11675 -0.14613 0.40871 139 18 H 1S -0.04965 0.00836 0.28227 0.21569 0.26226 140 2S -0.31904 -0.06021 -0.05674 -0.23107 -0.26234 141 19 O 1S -0.00229 -0.00474 0.01091 0.00258 0.00368 142 2S 0.03324 -0.20397 -0.12853 0.00826 -0.03430 143 2PX 0.11630 -0.16464 -0.11467 -0.09445 0.05636 144 2PY -0.05485 0.07720 -0.16280 -0.01585 -0.03946 145 2PZ 0.04610 -0.10421 -0.05933 0.13492 -0.09402 146 3S 0.08801 0.47815 0.21396 0.13084 0.07254 147 3PX -0.14097 -0.04401 0.13156 0.04625 -0.14498 148 3PY 0.01044 -0.00154 0.14894 -0.08605 0.04980 149 3PZ -0.08626 0.10599 0.00526 -0.07978 0.17225 150 4XX 0.02037 -0.04573 0.02146 0.00031 -0.03050 151 4YY -0.00069 -0.05649 -0.09104 0.03289 -0.02238 152 4ZZ 0.01122 -0.08586 -0.03369 -0.01161 0.03292 153 4XY -0.01723 0.00915 -0.03645 0.03031 0.03031 154 4XZ 0.02295 -0.01174 0.05256 0.01334 0.01924 155 4YZ 0.00366 0.03770 -0.00778 0.00412 -0.03298 156 20 O 1S -0.00228 -0.00474 0.01091 -0.00258 0.00368 157 2S 0.03336 -0.20390 -0.12857 -0.00835 -0.03437 158 2PX 0.11614 -0.16474 -0.11469 0.09438 0.05642 159 2PY 0.05492 -0.07720 0.16284 -0.01579 0.03953 160 2PZ 0.04619 -0.10414 -0.05926 -0.13502 -0.09410 161 3S 0.08682 0.47788 0.21418 -0.13056 0.07250 162 3PX -0.14053 -0.04388 0.13156 -0.04622 -0.14493 163 3PY -0.01072 0.00149 -0.14888 -0.08608 -0.04990 164 3PZ -0.08610 0.10599 0.00520 0.07982 0.17227 165 4XX 0.02039 -0.04571 0.02145 -0.00027 -0.03052 166 4YY -0.00070 -0.05646 -0.09103 -0.03295 -0.02240 167 4ZZ 0.01128 -0.08585 -0.03372 0.01156 0.03291 168 4XY 0.01728 -0.00915 0.03643 0.03034 -0.03030 169 4XZ 0.02290 -0.01173 0.05257 -0.01331 0.01921 170 4YZ -0.00359 -0.03769 0.00776 0.00411 0.03297 171 21 C 1S 0.01847 -0.04869 -0.04324 -0.00002 -0.00670 172 2S 0.14076 -0.18598 0.30345 0.00011 0.07997 173 2PX -0.00285 -0.23805 0.30668 0.00009 -0.52062 174 2PY 0.00001 -0.00003 0.00002 -0.03512 -0.00007 175 2PZ -0.03256 0.29843 -0.13168 -0.00002 0.54426 176 3S -0.29020 0.54541 -0.33286 -0.00012 -0.08086 177 3PX -0.17799 1.11622 -0.90202 -0.00018 0.97917 178 3PY 0.00008 0.00007 -0.00001 0.07326 0.00016 179 3PZ -0.18597 -0.59062 0.07573 0.00000 -1.15805 180 4XX -0.00501 -0.09613 -0.12721 -0.00006 0.12259 181 4YY 0.04204 -0.04462 0.11339 0.00003 0.02794 182 4ZZ 0.01958 0.04284 0.01557 0.00002 -0.14223 183 4XY 0.00002 0.00000 0.00000 0.00190 0.00000 184 4XZ -0.01850 0.03494 -0.02840 0.00000 -0.01311 185 4YZ 0.00001 -0.00001 0.00001 -0.00208 0.00003 186 22 H 1S 0.17108 -0.08991 -0.07305 -0.00002 -0.56975 187 2S 0.10706 0.21416 -0.18097 -0.00007 1.38331 188 23 H 1S 0.10126 -0.57519 -0.60241 -0.00029 0.47705 189 2S 0.15666 -0.46906 1.17484 0.00039 -1.23495 91 92 93 94 95 V V V V V Eigenvalues -- 0.82847 0.84210 0.85443 0.86451 0.88061 1 1 C 1S -0.01251 0.00742 -0.02295 0.00879 -0.01514 2 2S 0.12983 -0.05233 0.05660 -0.18444 0.32580 3 2PX -0.04678 -0.08931 -0.20734 0.12074 -0.21632 4 2PY 0.15767 -0.05218 -0.41076 -0.00772 -0.21222 5 2PZ 0.15125 -0.08414 -0.50878 0.14712 -0.32007 6 3S -0.51796 -0.45120 1.39793 0.44322 -0.68938 7 3PX 0.14536 0.06100 1.00490 -0.16214 0.50435 8 3PY -0.33222 0.38299 1.91069 -0.43863 0.43500 9 3PZ -0.87727 0.24478 1.78137 -0.55184 0.66200 10 4XX 0.01216 0.01699 -0.00080 -0.01958 0.00475 11 4YY -0.01565 -0.02275 0.07392 -0.00895 0.02093 12 4ZZ -0.00369 -0.00331 -0.02506 -0.00453 0.02015 13 4XY -0.00727 -0.01077 -0.02289 0.00062 -0.06038 14 4XZ -0.01642 0.01266 -0.02858 -0.00400 -0.02717 15 4YZ -0.01607 0.04151 -0.02384 0.00128 -0.04449 16 2 C 1S 0.00196 0.00720 -0.00750 0.00083 0.00289 17 2S -0.10215 0.10685 0.08911 -0.16351 0.10429 18 2PX 0.12921 -0.06503 -0.00977 0.08901 0.07352 19 2PY -0.17533 -0.05041 -0.00847 -0.09112 0.05717 20 2PZ -0.30212 0.03907 0.01406 -0.21696 -0.02462 21 3S 1.31968 -0.35472 -0.73750 0.80304 -0.42230 22 3PX -0.67052 -0.13434 0.15277 0.31720 0.01984 23 3PY 0.64968 0.02381 -0.58103 0.31146 -0.33001 24 3PZ 1.45870 -0.65455 -0.10361 0.98683 -0.13518 25 4XX 0.02345 -0.03785 0.02422 0.01863 -0.00869 26 4YY -0.02318 0.00517 -0.06660 -0.02640 0.01659 27 4ZZ 0.02703 0.05430 0.03689 -0.00012 -0.00774 28 4XY 0.02866 -0.01254 0.03633 0.01202 0.01122 29 4XZ 0.02592 -0.01191 -0.00299 0.00972 0.01889 30 4YZ 0.00490 -0.00140 0.02488 -0.01346 0.01345 31 3 C 1S -0.00195 0.00721 0.00749 -0.00085 0.00291 32 2S 0.10205 0.10684 -0.08920 0.16353 0.10397 33 2PX -0.12937 -0.06492 0.00979 -0.08899 0.07347 34 2PY -0.17577 0.05019 -0.00851 -0.09079 -0.05758 35 2PZ 0.30205 0.03932 -0.01405 0.21700 -0.02447 36 3S -1.31989 -0.35550 0.73770 -0.80235 -0.42144 37 3PX 0.67156 -0.13431 -0.15287 -0.31724 0.01964 38 3PY 0.65128 -0.02286 -0.58087 0.31023 0.33093 39 3PZ -1.45822 -0.65559 0.10351 -0.98673 -0.13569 40 4XX -0.02344 -0.03789 -0.02421 -0.01859 -0.00875 41 4YY 0.02315 0.00521 0.06658 0.02637 0.01668 42 4ZZ -0.02705 0.05429 -0.03688 0.00014 -0.00779 43 4XY 0.02866 0.01259 0.03636 0.01204 -0.01120 44 4XZ -0.02592 -0.01194 0.00299 -0.00971 0.01887 45 4YZ 0.00489 0.00139 0.02490 -0.01340 -0.01346 46 4 C 1S 0.01250 0.00742 0.02295 -0.00877 -0.01514 47 2S -0.12975 -0.05238 -0.05664 0.18455 0.32579 48 2PX 0.04666 -0.08926 0.20726 -0.12043 -0.21613 49 2PY 0.15776 0.05242 -0.41086 -0.00786 0.21227 50 2PZ -0.15136 -0.08415 0.50876 -0.14671 -0.31992 51 3S 0.51866 -0.45068 -1.39790 -0.44339 -0.68946 52 3PX -0.14474 0.06102 -1.00456 0.16115 0.50380 53 3PY -0.33237 -0.38370 1.91108 -0.43822 -0.43529 54 3PZ 0.87787 0.24530 -1.78118 0.55078 0.66167 55 4XX -0.01216 0.01699 0.00078 0.01959 0.00477 56 4YY 0.01566 -0.02272 -0.07392 0.00899 0.02089 57 4ZZ 0.00371 -0.00332 0.02506 0.00448 0.02016 58 4XY -0.00720 0.01074 -0.02290 0.00055 0.06036 59 4XZ 0.01640 0.01266 0.02857 0.00402 -0.02713 60 4YZ -0.01601 -0.04154 -0.02387 0.00123 0.04447 61 5 H 1S -0.02212 0.18739 -0.33068 0.12669 -0.30980 62 2S -0.20961 0.14411 1.68734 -0.55078 1.02915 63 6 H 1S 0.02184 0.18742 0.33067 -0.12645 -0.30970 64 2S 0.21033 0.14440 -1.68737 0.54969 1.02878 65 7 C 1S -0.00555 0.01307 -0.00609 -0.01816 -0.01109 66 2S 0.01055 -0.08952 0.07036 0.16392 0.50878 67 2PX 0.16009 0.04957 -0.02524 -0.00040 -0.05712 68 2PY 0.21291 0.00310 -0.25658 -0.16925 -0.25838 69 2PZ -0.22363 0.06584 -0.29152 -0.28239 -0.26210 70 3S -0.49654 0.22644 0.51343 0.15078 -1.11494 71 3PX -0.46905 -0.01272 0.26983 0.03934 0.20855 72 3PY -0.67143 -0.03861 1.14465 0.74906 0.63937 73 3PZ 0.70238 -0.10973 1.05203 0.96430 0.66017 74 4XX -0.00822 0.04417 0.01359 0.03291 0.03619 75 4YY -0.03562 -0.02123 0.04281 0.02818 0.02243 76 4ZZ 0.02531 0.01329 -0.01394 -0.03297 0.01203 77 4XY -0.00248 -0.00437 -0.00559 -0.00750 -0.06119 78 4XZ 0.00361 0.06526 -0.00796 -0.00125 -0.00483 79 4YZ 0.01167 0.03942 -0.01747 -0.02245 -0.06392 80 8 H 1S 0.08098 0.10598 -0.17413 -0.29657 -0.25871 81 2S 0.10131 -0.29729 1.03406 1.01038 1.13613 82 9 C 1S 0.00555 0.01307 0.00609 0.01816 -0.01109 83 2S -0.01075 -0.08962 -0.07051 -0.16377 0.50875 84 2PX -0.16019 0.04947 0.02514 0.00045 -0.05708 85 2PY 0.21289 -0.00315 -0.25667 -0.16925 0.25839 86 2PZ 0.22360 0.06614 0.29155 0.28223 -0.26219 87 3S 0.49646 0.22667 -0.51307 -0.15125 -1.11507 88 3PX 0.46920 -0.01251 -0.26968 -0.03934 0.20846 89 3PY -0.67154 0.03886 1.14499 0.74909 -0.63944 90 3PZ -0.70253 -0.11057 -1.05193 -0.96398 0.66038 91 4XX 0.00818 0.04416 -0.01360 -0.03290 0.03618 92 4YY 0.03559 -0.02122 -0.04282 -0.02816 0.02240 93 4ZZ -0.02528 0.01327 0.01393 0.03295 0.01206 94 4XY -0.00255 0.00436 -0.00559 -0.00749 0.06119 95 4XZ -0.00362 0.06527 0.00795 0.00120 -0.00482 96 4YZ 0.01168 -0.03943 -0.01751 -0.02243 0.06393 97 10 H 1S -0.08085 0.10606 0.17416 0.29642 -0.25875 98 2S -0.10140 -0.29790 -1.03430 -1.00996 1.13629 99 11 H 1S 0.12861 -0.00643 0.09359 0.03778 0.09085 100 2S -0.41210 0.07179 -0.04038 -0.16066 -0.21966 101 12 H 1S -0.12852 -0.00664 -0.09361 -0.03802 0.09050 102 2S 0.41124 0.07239 0.04024 0.16166 -0.21853 103 13 C 1S 0.00423 -0.02741 -0.01106 -0.00277 0.00149 104 2S -0.03671 0.15833 0.09054 0.01930 -0.21361 105 2PX 0.44411 0.14798 0.10359 -0.52815 0.14481 106 2PY -0.27027 0.00843 -0.08191 -0.16914 -0.08287 107 2PZ 0.19328 -0.03833 0.05200 0.28770 -0.07692 108 3S 0.28400 0.53428 -0.55443 0.23671 0.68708 109 3PX -1.76145 -0.16813 -0.19830 1.46097 -0.23010 110 3PY 1.12559 0.41226 0.23538 0.90720 0.27318 111 3PZ -1.14768 0.00223 -0.22339 -1.25976 0.15469 112 4XX 0.01211 -0.05665 -0.00739 0.00071 -0.03145 113 4YY -0.02302 0.07265 -0.00058 -0.01251 -0.01318 114 4ZZ 0.01968 0.00385 -0.00271 0.01608 0.02266 115 4XY -0.00127 -0.00800 -0.00340 0.01746 -0.00912 116 4XZ 0.03416 0.05677 -0.02079 0.05665 0.00050 117 4YZ -0.00517 -0.03143 0.00385 -0.00883 0.02761 118 14 H 1S 0.04828 -0.26714 -0.07576 0.13757 -0.10320 119 2S 0.75540 -0.00803 0.29971 -0.96012 0.01218 120 15 H 1S 0.04175 -0.34995 0.07776 -0.18911 0.05100 121 2S -0.37832 0.12341 -0.04880 1.11170 -0.40936 122 16 C 1S -0.00423 -0.02741 0.01106 0.00279 0.00149 123 2S 0.03653 0.15839 -0.09061 -0.01918 -0.21353 124 2PX -0.44438 0.14807 -0.10356 0.52777 0.14531 125 2PY -0.27029 -0.00858 -0.08190 -0.16906 0.08275 126 2PZ -0.19325 -0.03856 -0.05201 -0.28772 -0.07698 127 3S -0.28384 0.53376 0.55455 -0.23754 0.68670 128 3PX 1.76179 -0.16799 0.19822 -1.46037 -0.23125 129 3PY 1.12574 -0.41170 0.23538 0.90699 -0.27263 130 3PZ 1.14753 0.00327 0.22339 1.26022 0.15498 131 4XX -0.01209 -0.05664 0.00740 -0.00067 -0.03147 132 4YY 0.02297 0.07265 0.00057 0.01253 -0.01315 133 4ZZ -0.01968 0.00383 0.00270 -0.01611 0.02265 134 4XY -0.00130 0.00799 -0.00340 0.01741 0.00914 135 4XZ -0.03415 0.05672 0.02078 -0.05666 0.00046 136 4YZ -0.00513 0.03144 0.00385 -0.00880 -0.02760 137 17 H 1S -0.04814 -0.26725 0.07574 -0.13720 -0.10346 138 2S -0.75565 -0.00805 -0.29967 0.95983 0.01330 139 18 H 1S -0.04179 -0.34978 -0.07771 0.18899 0.05124 140 2S 0.37848 0.12299 0.04868 -1.11120 -0.41002 141 19 O 1S -0.00237 0.00789 -0.00258 -0.00554 0.01245 142 2S 0.06282 -0.25676 -0.07321 -0.04116 0.02687 143 2PX -0.06071 -0.11466 0.02358 0.03453 -0.04241 144 2PY 0.04026 -0.16493 -0.01467 0.06051 -0.12139 145 2PZ 0.06628 -0.17192 -0.01511 -0.05704 0.02557 146 3S -0.00302 0.07248 0.34703 0.21154 -0.26354 147 3PX -0.04197 0.21802 -0.09158 -0.12902 0.10918 148 3PY -0.00248 0.33379 -0.07976 -0.14774 0.35091 149 3PZ 0.01073 0.08134 0.06611 0.10988 -0.06773 150 4XX 0.02116 -0.09696 -0.02555 0.00555 0.02677 151 4YY 0.00194 -0.08518 -0.00191 -0.01516 -0.03009 152 4ZZ 0.02917 -0.06049 -0.03116 -0.02669 0.02920 153 4XY -0.00182 0.04626 0.02085 0.02517 -0.00424 154 4XZ 0.01733 -0.02515 -0.00442 -0.02153 0.01474 155 4YZ -0.00593 0.01657 0.00430 -0.00001 -0.01255 156 20 O 1S 0.00235 0.00789 0.00258 0.00554 0.01245 157 2S -0.06273 -0.25677 0.07327 0.04128 0.02688 158 2PX 0.06074 -0.11463 -0.02358 -0.03452 -0.04235 159 2PY 0.04002 0.16501 -0.01476 0.06038 0.12141 160 2PZ -0.06620 -0.17191 0.01515 0.05713 0.02552 161 3S 0.00320 0.07240 -0.34711 -0.21156 -0.26347 162 3PX 0.04186 0.21805 0.09164 0.12893 0.10915 163 3PY -0.00212 -0.33390 -0.07961 -0.14753 -0.35094 164 3PZ -0.01083 0.08119 -0.06615 -0.10995 -0.06768 165 4XX -0.02110 -0.09697 0.02556 -0.00551 0.02676 166 4YY -0.00187 -0.08517 0.00194 0.01519 -0.03008 167 4ZZ -0.02921 -0.06050 0.03117 0.02675 0.02922 168 4XY -0.00178 -0.04624 0.02086 0.02518 0.00423 169 4XZ -0.01735 -0.02516 0.00442 0.02156 0.01475 170 4YZ -0.00597 -0.01658 0.00429 0.00000 0.01254 171 21 C 1S 0.00000 -0.03048 0.00000 0.00000 0.01446 172 2S 0.00008 -0.59696 0.00008 0.00015 -0.09428 173 2PX 0.00014 0.17553 0.00008 -0.00009 -0.01063 174 2PY 0.01728 0.00002 0.01735 -0.05022 -0.00003 175 2PZ -0.00010 -0.18826 -0.00003 0.00012 -0.08004 176 3S -0.00026 1.37951 -0.00023 -0.00035 0.36065 177 3PX -0.00003 -0.66900 -0.00013 0.00030 -0.14472 178 3PY -0.02807 -0.00007 -0.07675 0.08531 0.00011 179 3PZ 0.00035 0.38131 0.00015 -0.00025 -0.06929 180 4XX -0.00006 0.03392 0.00000 -0.00001 0.00607 181 4YY -0.00003 -0.03074 0.00000 0.00001 0.02721 182 4ZZ 0.00008 -0.08757 0.00001 0.00000 -0.00012 183 4XY -0.00196 0.00000 -0.00514 0.02282 0.00002 184 4XZ 0.00002 0.00032 0.00001 0.00000 -0.04135 185 4YZ 0.01319 0.00001 0.00650 0.01569 0.00000 186 22 H 1S 0.00021 -0.26628 0.00000 -0.00003 0.15205 187 2S -0.00041 -0.39470 -0.00008 0.00030 -0.15718 188 23 H 1S -0.00025 0.03566 -0.00004 -0.00003 0.07713 189 2S 0.00039 -0.04206 0.00020 -0.00010 -0.07120 96 97 98 99 100 V V V V V Eigenvalues -- 0.88445 0.88520 0.88709 0.89806 0.91385 1 1 C 1S -0.01243 -0.00132 0.00701 -0.00839 -0.00500 2 2S -0.10206 0.10100 -0.11906 0.22252 -0.10235 3 2PX -0.22317 0.18306 0.33423 -0.08950 0.06201 4 2PY -0.10495 -0.11051 -0.16615 -0.19095 0.06338 5 2PZ -0.26047 0.19916 0.27830 -0.25474 -0.00498 6 3S 0.12336 -1.06131 0.04457 -0.90054 0.46155 7 3PX 0.60378 -1.29194 -1.38389 0.31144 0.05056 8 3PY 0.27030 0.62313 1.08548 0.73568 -0.14613 9 3PZ 0.65591 -1.22354 -1.13697 0.67311 0.08966 10 4XX -0.00047 -0.02077 -0.02334 0.04776 0.01914 11 4YY -0.02602 0.02100 0.01023 -0.00917 -0.01481 12 4ZZ 0.02287 -0.02049 -0.01906 -0.00778 -0.02187 13 4XY -0.03467 -0.00843 0.03019 -0.00219 0.02178 14 4XZ -0.02733 -0.03872 -0.00110 -0.00086 0.00503 15 4YZ -0.03853 -0.00432 0.02876 0.00364 -0.01499 16 2 C 1S 0.00234 -0.02135 0.02359 0.01638 0.00616 17 2S -0.17903 0.37114 -0.21033 -0.23055 -0.11138 18 2PX -0.05687 0.12681 0.11769 -0.05371 0.02011 19 2PY 0.21704 -0.61485 0.14199 0.23596 0.26377 20 2PZ -0.04552 0.11926 0.21383 0.06390 -0.02674 21 3S -0.06090 0.00833 1.22485 0.36633 0.31507 22 3PX 0.19236 -0.87838 -0.94918 -0.23018 0.03592 23 3PY -0.73763 1.85356 -0.13584 -0.79198 -0.44674 24 3PZ 0.07282 -0.93581 -1.13602 -0.41167 0.33567 25 4XX -0.02131 0.06418 -0.01697 -0.05983 -0.03333 26 4YY 0.01011 -0.07690 0.04750 0.01930 0.04421 27 4ZZ -0.02990 0.06002 -0.02157 0.01072 -0.02960 28 4XY 0.00862 -0.03092 -0.04840 -0.01336 0.00581 29 4XZ -0.02331 0.02765 0.00813 -0.03227 -0.00728 30 4YZ 0.03359 -0.05375 -0.02205 -0.00047 0.01769 31 3 C 1S 0.00179 0.02139 -0.02359 0.01639 0.00615 32 2S -0.16901 -0.37593 0.21006 -0.23061 -0.11126 33 2PX -0.05325 -0.12836 -0.11760 -0.05369 0.01985 34 2PY -0.20036 -0.62041 0.14156 -0.23604 -0.26357 35 2PZ -0.04173 -0.12059 -0.21391 0.06374 -0.02680 36 3S -0.05842 -0.00966 -1.22507 0.36649 0.31441 37 3PX 0.16619 0.88338 0.94924 -0.22998 0.03663 38 3PY 0.68653 1.87213 -0.13469 0.79223 0.44621 39 3PZ 0.04489 0.93810 1.13587 -0.41079 0.33614 40 4XX -0.01958 -0.06474 0.01689 -0.05982 -0.03332 41 4YY 0.00811 0.07719 -0.04744 0.01932 0.04421 42 4ZZ -0.02828 -0.06086 0.02150 0.01070 -0.02961 43 4XY -0.00766 -0.03112 -0.04844 0.01336 -0.00576 44 4XZ -0.02252 -0.02830 -0.00817 -0.03225 -0.00732 45 4YZ -0.03207 -0.05462 -0.02214 0.00044 -0.01768 46 4 C 1S -0.01246 0.00099 -0.00704 -0.00839 -0.00499 47 2S -0.09914 -0.10407 0.11897 0.22262 -0.10247 48 2PX -0.21754 -0.18894 -0.33482 -0.08961 0.06205 49 2PY 0.10825 -0.10772 -0.16575 0.19096 -0.06361 50 2PZ -0.25454 -0.20603 -0.27899 -0.25477 -0.00492 51 3S 0.09311 1.06492 -0.04485 -0.90066 0.46153 52 3PX 0.56565 1.30764 1.38542 0.31203 0.05055 53 3PY -0.28940 0.61558 1.08429 -0.73550 0.14734 54 3PZ 0.62028 1.24050 1.13859 0.67334 0.08961 55 4XX -0.00104 0.02073 0.02334 0.04777 0.01913 56 4YY -0.02543 -0.02171 -0.01029 -0.00917 -0.01483 57 4ZZ 0.02228 0.02110 0.01913 -0.00777 -0.02186 58 4XY 0.03484 -0.00754 0.03028 0.00218 -0.02178 59 4XZ -0.02837 0.03796 0.00104 -0.00087 0.00505 60 4YZ 0.03859 -0.00329 0.02884 -0.00363 0.01499 61 5 H 1S -0.17079 0.01861 0.15761 0.01104 0.02032 62 2S 0.73147 -0.46305 -0.73497 0.78913 -0.07387 63 6 H 1S -0.17009 -0.02314 -0.15812 0.01100 0.02045 64 2S 0.71764 0.48205 0.73684 0.78946 -0.07441 65 7 C 1S 0.00213 0.00506 -0.00752 0.00499 0.00011 66 2S -0.38764 0.07725 0.24996 -0.04357 -0.02161 67 2PX -0.07900 -0.03281 0.00767 0.06985 0.09931 68 2PY 0.17733 -0.06379 -0.09102 0.09665 0.06933 69 2PZ 0.28398 0.02697 -0.37501 -0.00123 0.07425 70 3S 0.95790 -0.39130 -0.66130 0.07882 0.08783 71 3PX 0.02949 0.06402 0.00026 -0.17651 -0.23625 72 3PY -0.45222 -0.18828 0.25400 -0.22461 -0.08139 73 3PZ -0.50533 -0.13084 1.04723 -0.11533 -0.15129 74 4XX -0.02986 0.00414 0.03129 -0.00711 -0.01457 75 4YY -0.01579 0.00189 0.01785 0.01745 0.00753 76 4ZZ -0.01386 -0.00117 -0.01031 -0.02252 0.00087 77 4XY 0.04684 -0.00545 -0.00207 0.00815 0.01544 78 4XZ 0.02055 -0.00474 -0.01019 -0.02421 0.03473 79 4YZ 0.06425 0.00580 -0.02100 -0.02716 -0.00866 80 8 H 1S 0.24880 -0.00526 -0.27844 -0.07558 -0.00259 81 2S -0.92052 -0.05634 0.95874 -0.06851 -0.14585 82 9 C 1S 0.00227 -0.00499 0.00751 0.00499 0.00012 83 2S -0.38493 -0.08798 -0.25031 -0.04357 -0.02173 84 2PX -0.07980 0.03070 -0.00794 0.06991 0.09928 85 2PY -0.17556 -0.06881 -0.09121 -0.09680 -0.06927 86 2PZ 0.28385 -0.01901 0.37538 -0.00123 0.07428 87 3S 0.94509 0.41789 0.66233 0.07880 0.08798 88 3PX 0.03121 -0.06336 0.00009 -0.17653 -0.23623 89 3PY 0.45736 -0.17542 0.25454 0.22493 0.08130 90 3PZ -0.50662 0.11653 -1.04770 -0.11506 -0.15165 91 4XX -0.02970 -0.00499 -0.03132 -0.00712 -0.01459 92 4YY -0.01570 -0.00231 -0.01787 0.01742 0.00753 93 4ZZ -0.01388 0.00078 0.01029 -0.02249 0.00087 94 4XY -0.04668 -0.00674 -0.00210 -0.00815 -0.01544 95 4XZ 0.02039 0.00531 0.01023 -0.02419 0.03471 96 4YZ -0.06437 0.00402 -0.02110 0.02715 0.00867 97 10 H 1S 0.24829 0.01216 0.27877 -0.07540 -0.00259 98 2S -0.92023 0.03056 -0.95971 -0.06864 -0.14601 99 11 H 1S 0.12511 0.40186 -0.18785 0.23015 0.27817 100 2S -0.55680 -1.61339 0.50039 -0.77214 -0.58629 101 12 H 1S 0.13574 -0.39832 0.18822 0.23007 0.27833 102 2S -0.59999 1.59789 -0.50167 -0.77195 -0.58675 103 13 C 1S -0.00450 0.00098 -0.00613 -0.00794 0.01277 104 2S -0.25207 -0.11372 0.07341 0.11594 0.04820 105 2PX 0.16281 -0.01503 0.31262 -0.45789 -0.26033 106 2PY -0.05581 0.04112 0.17686 -0.02621 -0.05500 107 2PZ -0.20812 -0.24325 -0.06682 0.10702 -0.08727 108 3S 0.65445 0.53188 -0.30352 0.28214 -0.28330 109 3PX -0.12305 0.05390 -0.62374 0.85914 0.44142 110 3PY 0.10484 -0.60670 -0.91185 0.16109 -0.14832 111 3PZ 0.22590 0.89752 0.51400 -0.35080 0.06872 112 4XX -0.02784 -0.01917 -0.02330 0.00421 0.02411 113 4YY -0.04037 -0.00732 0.01676 0.03688 -0.02473 114 4ZZ 0.01933 0.02124 0.00679 -0.01725 0.01584 115 4XY -0.06982 0.01046 -0.01411 0.01028 0.01561 116 4XZ -0.01376 0.00986 -0.03613 0.07606 0.01084 117 4YZ 0.05823 0.04962 0.00006 0.00325 0.02984 118 14 H 1S -0.21758 -0.04908 -0.24321 0.08343 0.20438 119 2S 0.08875 -0.21155 0.70992 -0.71839 -0.26898 120 15 H 1S 0.31759 0.02022 0.13480 -0.28657 0.11511 121 2S -0.62942 -0.37785 -0.35741 0.78215 0.15340 122 16 C 1S -0.00449 -0.00109 0.00612 -0.00793 0.01276 123 2S -0.25494 0.10684 -0.07400 0.11591 0.04852 124 2PX 0.16353 0.01958 -0.31199 -0.45791 -0.26013 125 2PY 0.05432 0.04261 0.17704 0.02629 0.05494 126 2PZ -0.21502 0.23745 0.06643 0.10727 -0.08719 127 3S 0.66817 -0.51420 0.30540 0.28223 -0.28378 128 3PX -0.12466 -0.05735 0.62298 0.85874 0.44112 129 3PY -0.08602 -0.60907 -0.91225 -0.16150 0.14823 130 3PZ 0.25152 -0.89097 -0.51367 -0.35191 0.06859 131 4XX -0.02841 0.01842 0.02321 0.00428 0.02407 132 4YY -0.04050 0.00618 -0.01684 0.03687 -0.02471 133 4ZZ 0.01990 -0.02067 -0.00674 -0.01731 0.01590 134 4XY 0.06955 0.01241 -0.01395 -0.01031 -0.01560 135 4XZ -0.01358 -0.01028 0.03608 0.07608 0.01081 136 4YZ -0.05960 0.04798 -0.00006 -0.00322 -0.02985 137 17 H 1S -0.21941 0.04317 0.24260 0.08367 0.20402 138 2S 0.08567 0.21394 -0.70951 -0.71842 -0.26831 139 18 H 1S 0.31855 -0.01125 -0.13410 -0.28660 0.11504 140 2S -0.64124 0.36029 0.35565 0.78236 0.15330 141 19 O 1S -0.00684 0.00085 -0.00073 -0.00209 -0.00073 142 2S 0.00242 -0.05289 -0.03025 0.01553 -0.14971 143 2PX 0.03430 -0.00982 0.04327 0.03440 0.00861 144 2PY 0.08662 -0.04946 0.00101 0.07885 -0.21770 145 2PZ -0.00098 0.01231 -0.07995 0.00863 0.02339 146 3S 0.09020 0.04003 0.20296 0.10009 0.12748 147 3PX 0.00524 0.02938 -0.07811 -0.10970 -0.15107 148 3PY -0.23270 0.08633 -0.01143 -0.19049 0.31799 149 3PZ 0.02352 -0.02367 0.18134 0.02405 -0.09460 150 4XX -0.01620 -0.00998 -0.01007 0.01978 -0.04622 151 4YY 0.04409 -0.00958 0.00338 -0.01388 -0.03789 152 4ZZ -0.02306 -0.02968 -0.01246 0.02528 -0.07804 153 4XY 0.00032 -0.00688 0.01240 -0.01127 0.02717 154 4XZ -0.01913 -0.00955 -0.00566 0.01334 -0.01234 155 4YZ 0.01456 0.00526 0.00061 -0.02858 0.02711 156 20 O 1S -0.00682 -0.00103 0.00073 -0.00210 -0.00073 157 2S 0.00094 0.05288 0.03022 0.01562 -0.14978 158 2PX 0.03406 0.01082 -0.04324 0.03431 0.00865 159 2PY -0.08521 -0.05171 0.00102 -0.07890 0.21777 160 2PZ -0.00074 -0.01239 0.07995 0.00875 0.02335 161 3S 0.09166 -0.03744 -0.20302 0.10002 0.12757 162 3PX 0.00595 -0.02935 0.07824 -0.10973 -0.15100 163 3PY 0.23019 0.09265 -0.01139 0.19053 -0.31809 164 3PZ 0.02319 0.02440 -0.18136 0.02391 -0.09455 165 4XX -0.01650 0.00952 0.01003 0.01981 -0.04626 166 4YY 0.04383 0.01077 -0.00333 -0.01388 -0.03788 167 4ZZ -0.02386 0.02902 0.01242 0.02532 -0.07806 168 4XY -0.00014 -0.00689 0.01239 0.01127 -0.02717 169 4XZ -0.01937 0.00902 0.00563 0.01336 -0.01234 170 4YZ -0.01468 0.00486 0.00058 0.02858 -0.02710 171 21 C 1S -0.00138 -0.00002 0.00001 -0.01681 0.00577 172 2S 0.11498 0.00158 -0.00002 0.34449 -0.95896 173 2PX 0.15845 0.00209 0.00018 -0.02489 -0.45040 174 2PY -0.00027 0.01362 0.05816 -0.00001 -0.00002 175 2PZ -0.09565 -0.00128 -0.00020 0.31331 -0.25004 176 3S -0.37849 -0.00515 0.00001 -0.90211 2.60475 177 3PX -0.29826 -0.00401 -0.00052 0.21127 0.67200 178 3PY 0.00016 0.00333 -0.18116 -0.00004 0.00011 179 3PZ 0.50223 0.00675 0.00061 -0.63959 0.15548 180 4XX 0.00015 0.00001 0.00001 0.01002 -0.01699 181 4YY -0.02864 -0.00038 -0.00003 0.05321 -0.06143 182 4ZZ 0.02660 0.00035 0.00003 -0.06110 0.01458 183 4XY 0.00000 0.00197 -0.01273 -0.00001 0.00001 184 4XZ 0.04071 0.00056 0.00002 0.00320 -0.00553 185 4YZ 0.00023 -0.01887 0.01639 0.00002 -0.00001 186 22 H 1S -0.00476 -0.00011 0.00012 -0.39982 0.39555 187 2S -0.32192 -0.00426 -0.00060 1.09915 -0.93585 188 23 H 1S -0.05161 -0.00062 0.00004 -0.12117 0.34702 189 2S 0.41057 0.00548 0.00040 0.03830 -1.26441 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94030 0.95123 1.00793 1.01439 1 1 C 1S 0.00094 0.00626 -0.00336 0.01326 -0.01531 2 2S -0.33694 -0.25491 0.25419 0.46598 -0.49452 3 2PX 0.00614 0.10582 0.04305 -0.12727 -0.10293 4 2PY 0.06970 0.08054 -0.27269 0.27568 0.19443 5 2PZ 0.04226 0.18657 0.06756 -0.14924 0.07540 6 3S 1.22575 0.00834 -0.85467 -1.85089 1.67135 7 3PX 0.12586 -0.23134 -0.91473 1.13479 0.08767 8 3PY -0.46945 0.26314 2.07356 -2.34356 -0.98693 9 3PZ 0.05994 -0.30482 -0.84486 1.23821 -0.24847 10 4XX -0.00624 -0.01926 -0.00079 0.02109 -0.01982 11 4YY -0.01678 -0.04813 0.03739 -0.02623 -0.02324 12 4ZZ -0.02337 0.03342 -0.01375 0.06150 -0.02409 13 4XY -0.01122 0.02313 0.01311 0.00545 0.00858 14 4XZ 0.00252 0.03612 -0.03189 0.06790 -0.02811 15 4YZ -0.00725 0.08448 0.01248 0.03103 -0.05309 16 2 C 1S -0.00661 -0.00251 0.01118 0.00773 0.00070 17 2S -0.19188 -0.44836 -0.08986 0.43194 -0.03847 18 2PX -0.19687 0.04234 0.30452 0.04060 -0.10230 19 2PY 0.04429 0.38596 0.15216 -0.08628 0.05159 20 2PZ -0.10033 0.01498 0.18351 -0.09760 -0.04433 21 3S 0.45123 1.17752 1.33138 -2.11517 -0.29463 22 3PX 0.90195 -0.28354 -1.62852 0.83000 0.60182 23 3PY -0.21553 -0.81332 -0.13521 0.22234 0.44521 24 3PZ 0.83502 -0.55100 -1.55473 0.49998 0.59783 25 4XX -0.03650 -0.04927 -0.00155 -0.04646 -0.04192 26 4YY -0.04186 0.00238 0.02673 0.08329 0.09368 27 4ZZ 0.04562 -0.02316 -0.00243 -0.00305 -0.06585 28 4XY -0.00985 -0.02776 0.01677 -0.05918 0.03021 29 4XZ -0.02717 -0.01994 0.07265 -0.00969 0.02950 30 4YZ 0.01716 -0.00139 -0.01103 0.04281 0.04318 31 3 C 1S 0.00661 -0.00251 -0.01119 -0.00773 0.00070 32 2S 0.19059 -0.44916 0.08923 -0.43174 -0.03875 33 2PX 0.19696 0.04224 -0.30446 -0.04065 -0.10226 34 2PY 0.04316 -0.38640 0.15181 -0.08622 -0.05168 35 2PZ 0.10040 0.01487 -0.18346 0.09760 -0.04413 36 3S -0.44794 1.18121 -1.32974 2.11437 -0.29262 37 3PX -0.90271 -0.28342 1.62789 -0.83009 0.60036 38 3PY -0.21269 0.81457 -0.13483 0.22271 -0.44529 39 3PZ -0.83682 -0.55050 1.55363 -0.50020 0.59616 40 4XX 0.03637 -0.04936 0.00148 0.04643 -0.04191 41 4YY 0.04183 0.00229 -0.02673 -0.08330 0.09367 42 4ZZ -0.04566 -0.02304 0.00241 0.00311 -0.06586 43 4XY -0.00976 0.02777 0.01681 -0.05919 -0.03022 44 4XZ 0.02712 -0.01991 -0.07268 0.00966 0.02953 45 4YZ 0.01719 0.00137 -0.01102 0.04281 -0.04311 46 4 C 1S -0.00091 0.00626 0.00337 -0.01326 -0.01531 47 2S 0.33637 -0.25544 -0.25458 -0.46601 -0.49442 48 2PX -0.00578 0.10590 -0.04302 0.12731 -0.10287 49 2PY 0.06953 -0.08031 -0.27275 0.27572 -0.19422 50 2PZ -0.04178 0.18676 -0.06735 0.14915 0.07555 51 3S -1.22606 0.01072 0.85432 1.85074 1.67096 52 3PX -0.12663 -0.23223 0.91475 -1.13502 0.08639 53 3PY -0.47038 -0.26510 2.07271 -2.34351 0.98478 54 3PZ -0.06073 -0.30587 0.84468 -1.23814 -0.24978 55 4XX 0.00619 -0.01929 0.00076 -0.02104 -0.01981 56 4YY 0.01666 -0.04808 -0.03747 0.02620 -0.02322 57 4ZZ 0.02348 0.03331 0.01381 -0.06150 -0.02411 58 4XY -0.01128 -0.02313 0.01308 0.00548 -0.00858 59 4XZ -0.00241 0.03605 0.03194 -0.06790 -0.02814 60 4YZ -0.00750 -0.08450 0.01232 0.03104 0.05311 61 5 H 1S 0.03606 0.32960 -0.13398 0.22532 -0.25381 62 2S -0.32634 -0.57737 0.29743 0.22931 -0.46390 63 6 H 1S -0.03509 0.32949 0.13447 -0.22522 -0.25401 64 2S 0.32487 -0.57769 -0.29819 -0.22904 -0.46400 65 7 C 1S 0.00268 -0.01082 -0.00758 0.01581 0.00961 66 2S -0.10717 0.13801 0.13138 0.81388 0.22063 67 2PX -0.06126 -0.16642 0.02448 -0.07808 -0.09894 68 2PY -0.19516 -0.15621 0.10324 0.03335 0.02826 69 2PZ 0.04471 -0.26763 -0.05800 -0.15580 -0.01256 70 3S 0.20944 -0.52821 -0.06331 -2.52061 -0.45023 71 3PX -0.08600 0.23862 0.23147 0.17158 0.29542 72 3PY 0.48132 0.37805 -0.16671 -0.52524 0.13318 73 3PZ -0.86742 0.52167 0.70196 0.65592 0.06531 74 4XX 0.00890 0.02846 0.01589 0.03442 -0.02804 75 4YY 0.01794 0.00033 -0.00432 0.01008 0.03106 76 4ZZ -0.04430 -0.01214 0.01945 0.05307 0.02127 77 4XY -0.00079 0.05106 0.00017 0.00128 -0.05776 78 4XZ -0.05263 -0.01027 0.03492 0.04569 -0.03850 79 4YZ -0.02789 -0.04384 0.02373 0.00558 0.03675 80 8 H 1S -0.27765 -0.18532 0.14065 0.02190 0.14010 81 2S -0.00993 0.70107 0.15981 0.71336 0.12595 82 9 C 1S -0.00271 -0.01083 0.00757 -0.01582 0.00960 83 2S 0.10752 0.13790 -0.13122 -0.81405 0.22019 84 2PX 0.06081 -0.16651 -0.02476 0.07808 -0.09886 85 2PY -0.19466 0.15657 0.10342 0.03331 -0.02827 86 2PZ -0.04552 -0.26764 0.05756 0.15582 -0.01255 87 3S -0.21082 -0.52807 0.06244 2.52083 -0.44858 88 3PX 0.08664 0.23853 -0.23105 -0.17174 0.29563 89 3PY 0.48003 -0.37890 -0.16707 -0.52503 -0.13358 90 3PZ 0.86909 0.52032 -0.70130 -0.65613 0.06577 91 4XX -0.00881 0.02851 -0.01587 -0.03440 -0.02808 92 4YY -0.01795 0.00035 0.00432 -0.01009 0.03106 93 4ZZ 0.04427 -0.01223 -0.01945 -0.05312 0.02127 94 4XY -0.00094 -0.05105 0.00009 0.00126 0.05777 95 4XZ 0.05260 -0.01039 -0.03498 -0.04567 -0.03847 96 4YZ -0.02777 0.04389 0.02381 0.00557 -0.03677 97 10 H 1S 0.27710 -0.18597 -0.14089 -0.02196 0.14035 98 2S 0.01196 0.70134 -0.15881 -0.71351 0.12567 99 11 H 1S 0.02915 0.19370 -0.14233 -0.13042 0.39258 100 2S 0.14656 -0.96851 0.38134 -0.15604 -0.14095 101 12 H 1S -0.02873 0.19354 0.14254 0.13026 0.39266 102 2S -0.14934 -0.96727 -0.38249 0.15626 -0.14070 103 13 C 1S 0.02674 -0.02137 0.01202 -0.00231 0.00030 104 2S -0.57993 -0.17060 -0.32982 -0.23172 0.47132 105 2PX 0.06492 0.12027 -0.18173 -0.07886 0.05691 106 2PY -0.27479 -0.03024 0.00176 -0.01402 0.05791 107 2PZ -0.22367 -0.13472 -0.13712 -0.09029 0.24360 108 3S 1.42128 0.73542 0.29213 0.85212 -1.37771 109 3PX -0.13482 -0.30693 0.09394 0.66671 -0.11413 110 3PY 1.15295 0.16323 -0.81272 -0.22150 -0.14954 111 3PZ -0.07749 0.05186 0.71968 0.15272 -0.08901 112 4XX 0.00361 -0.03293 0.06410 -0.02517 -0.07386 113 4YY -0.04817 0.00045 -0.01241 -0.00873 0.07125 114 4ZZ -0.00402 -0.01701 -0.09214 0.00715 0.07070 115 4XY -0.00647 -0.05404 0.03006 -0.02347 0.03536 116 4XZ -0.06433 -0.00471 0.02230 -0.07108 0.00546 117 4YZ 0.01588 -0.01514 0.00659 0.00040 0.03390 118 14 H 1S 0.22113 -0.23321 0.43728 -0.12787 -0.24153 119 2S -0.50141 0.26517 -0.59449 -0.24007 0.60177 120 15 H 1S 0.50816 -0.05413 0.05886 0.23809 -0.19769 121 2S -1.05507 -0.35698 -0.10176 -0.24352 0.44778 122 16 C 1S -0.02680 -0.02127 -0.01207 0.00231 0.00030 123 2S 0.57934 -0.17272 0.32975 0.23117 0.47140 124 2PX -0.06445 0.12033 0.18199 0.07880 0.05703 125 2PY -0.27480 0.03108 0.00172 -0.01393 -0.05805 126 2PZ 0.22325 -0.13555 0.13701 0.09007 0.24353 127 3S -1.41903 0.73968 -0.29101 -0.85063 -1.37835 128 3PX 0.13370 -0.30771 -0.09453 -0.66652 -0.11448 129 3PY 1.15260 -0.16568 -0.81305 -0.22180 0.15026 130 3PZ 0.07770 0.05252 -0.71982 -0.15256 -0.08837 131 4XX -0.00365 -0.03282 -0.06421 0.02524 -0.07384 132 4YY 0.04815 0.00029 0.01247 0.00866 0.07127 133 4ZZ 0.00392 -0.01715 0.09214 -0.00724 0.07067 134 4XY -0.00629 0.05401 0.03015 -0.02348 -0.03539 135 4XZ 0.06432 -0.00484 -0.02223 0.07107 0.00552 136 4YZ 0.01596 0.01509 0.00661 0.00041 -0.03391 137 17 H 1S -0.22180 -0.23192 -0.43785 0.12810 -0.24147 138 2S 0.50234 0.26314 0.59494 0.23926 0.60194 139 18 H 1S -0.50830 -0.05256 -0.05923 -0.23791 -0.19775 140 2S 1.05397 -0.36026 0.10149 0.24310 0.44775 141 19 O 1S 0.00954 -0.00332 -0.00862 -0.00800 -0.00260 142 2S 0.01614 0.02239 0.14153 -0.09462 0.01565 143 2PX -0.13682 0.00554 -0.10099 -0.01813 0.06745 144 2PY -0.01911 0.14674 0.11254 0.05907 -0.12803 145 2PZ 0.04493 0.05057 0.21540 0.06373 -0.01973 146 3S -0.33819 -0.02684 -0.05006 0.15612 0.13127 147 3PX 0.38673 0.03396 -0.11443 0.00535 -0.10989 148 3PY 0.05692 -0.16091 -0.18481 -0.08456 0.12179 149 3PZ 0.00671 -0.08057 -0.32897 -0.00440 0.05006 150 4XX 0.01960 0.00591 0.07372 -0.04060 0.00250 151 4YY 0.03571 0.02163 0.00350 -0.06418 -0.00332 152 4ZZ -0.03845 0.00240 0.02749 0.00579 0.00199 153 4XY 0.01737 -0.00601 -0.00554 -0.01219 -0.04038 154 4XZ -0.00834 -0.02936 0.01714 -0.04141 0.00379 155 4YZ 0.00040 0.02008 -0.00113 -0.02119 -0.01870 156 20 O 1S -0.00955 -0.00331 0.00861 0.00800 -0.00260 157 2S -0.01604 0.02260 -0.14146 0.09454 0.01581 158 2PX 0.13676 0.00498 0.10116 0.01814 0.06761 159 2PY -0.01956 -0.14680 0.11223 0.05904 0.12804 160 2PZ -0.04477 0.05095 -0.21541 -0.06361 -0.01975 161 3S 0.33799 -0.02779 0.05020 -0.15603 0.13122 162 3PX -0.38650 0.03491 0.11430 -0.00539 -0.11032 163 3PY 0.05741 0.16090 -0.18431 -0.08454 -0.12177 164 3PZ -0.00693 -0.08094 0.32897 0.00418 0.04996 165 4XX -0.01957 0.00606 -0.07368 0.04055 0.00253 166 4YY -0.03564 0.02174 -0.00346 0.06418 -0.00327 167 4ZZ 0.03847 0.00230 -0.02746 -0.00581 0.00206 168 4XY 0.01737 0.00597 -0.00548 -0.01222 0.04038 169 4XZ 0.00826 -0.02935 -0.01719 0.04140 0.00385 170 4YZ 0.00032 -0.02007 -0.00114 -0.02117 0.01868 171 21 C 1S 0.00000 0.00221 0.00000 -0.00001 0.03072 172 2S -0.00015 -0.06393 0.00036 -0.00007 0.54759 173 2PX 0.00020 0.13801 0.00025 0.00004 0.00662 174 2PY 0.01830 0.00003 -0.11487 -0.01185 0.00002 175 2PZ -0.00001 0.00187 0.00013 0.00003 -0.00336 176 3S 0.00001 -0.07015 -0.00118 0.00013 -1.11930 177 3PX 0.00014 0.08395 -0.00004 -0.00013 0.03297 178 3PY -0.12192 -0.00013 0.44937 -0.05073 -0.00018 179 3PZ 0.00050 0.31983 0.00006 -0.00002 -0.07548 180 4XX -0.00002 -0.01128 0.00000 0.00002 -0.00455 181 4YY -0.00009 -0.05703 -0.00001 0.00000 0.05958 182 4ZZ 0.00006 0.04845 0.00003 -0.00002 0.04987 183 4XY 0.04028 -0.00009 0.04891 -0.01247 0.00002 184 4XZ 0.00003 0.02223 0.00003 0.00002 -0.00604 185 4YZ -0.02861 0.00004 -0.01800 0.01850 -0.00001 186 22 H 1S 0.00015 0.09050 -0.00010 -0.00014 0.13860 187 2S -0.00063 -0.37457 0.00025 0.00018 0.11049 188 23 H 1S -0.00024 -0.15621 -0.00026 0.00000 0.00060 189 2S 0.00017 0.14025 0.00053 0.00001 0.32646 106 107 108 109 110 V V V V V Eigenvalues -- 1.02295 1.02724 1.09209 1.09920 1.11414 1 1 C 1S -0.00452 -0.01307 0.00845 0.01558 -0.01726 2 2S -0.29742 -0.43704 0.29835 0.56392 -0.48740 3 2PX 0.02353 0.00583 0.01875 0.08140 -0.10456 4 2PY -0.00016 0.15819 0.03455 0.01725 -0.00852 5 2PZ -0.01078 0.05172 0.01734 0.12153 0.00932 6 3S 1.19556 1.78074 -0.82584 -1.77977 0.98279 7 3PX 0.09718 0.20074 -0.10728 -0.69594 0.27234 8 3PY -0.21652 -0.73773 0.17782 0.14265 -0.16499 9 3PZ 0.23035 0.11072 -0.03174 -0.70128 0.04842 10 4XX 0.00145 0.00944 -0.00592 -0.00588 -0.04627 11 4YY -0.00555 -0.04087 0.00483 0.09245 -0.05713 12 4ZZ -0.02816 -0.03223 0.03390 -0.01846 0.05678 13 4XY -0.00584 -0.01966 0.00361 0.08275 -0.01809 14 4XZ -0.00395 -0.00936 0.01786 0.01966 -0.02807 15 4YZ -0.01054 -0.04162 0.00543 -0.01702 0.01904 16 2 C 1S 0.01108 0.00052 0.01209 -0.02076 -0.01141 17 2S 0.20564 0.22176 -0.11939 -0.82652 0.05665 18 2PX -0.13599 -0.11949 -0.05071 0.03404 -0.00573 19 2PY -0.06601 0.10444 0.05029 0.03923 -0.11154 20 2PZ 0.01930 -0.06905 0.05442 0.10209 -0.05827 21 3S -0.97105 -1.03206 0.35027 2.75086 -0.52996 22 3PX 0.49668 0.72828 -0.16088 -0.40473 0.17689 23 3PY 0.01544 -0.02814 -0.36687 0.61584 0.13551 24 3PZ 0.26054 0.58430 -0.38357 -0.35620 0.16127 25 4XX -0.00482 -0.01551 0.03852 0.02446 -0.01704 26 4YY 0.01067 0.04116 -0.02374 -0.02312 0.02738 27 4ZZ 0.02253 -0.01532 -0.00608 -0.09209 -0.01679 28 4XY 0.00822 -0.00153 -0.00931 0.02559 -0.03086 29 4XZ -0.01036 -0.01611 0.02321 0.01902 -0.03527 30 4YZ 0.00529 0.00431 0.00482 -0.02569 0.05501 31 3 C 1S -0.01109 0.00052 -0.01217 -0.02073 -0.01140 32 2S -0.20580 0.22189 0.11646 -0.82687 0.05616 33 2PX 0.13602 -0.11941 0.05087 0.03380 -0.00565 34 2PY -0.06595 -0.10429 0.05023 -0.03961 0.11179 35 2PZ -0.01930 -0.06912 -0.05411 0.10225 -0.05804 36 3S 0.97164 -1.03298 -0.34070 2.75247 -0.52956 37 3PX -0.49686 0.72851 0.15952 -0.40538 0.17666 38 3PY 0.01531 0.02765 -0.36937 -0.61363 -0.13572 39 3PZ -0.26053 0.58420 0.38243 -0.35771 0.15985 40 4XX 0.00485 -0.01553 -0.03847 0.02459 -0.01696 41 4YY -0.01069 0.04118 0.02370 -0.02325 0.02731 42 4ZZ -0.02254 -0.01533 0.00574 -0.09206 -0.01682 43 4XY 0.00821 0.00158 -0.00938 -0.02558 0.03094 44 4XZ 0.01038 -0.01612 -0.02315 0.01913 -0.03535 45 4YZ 0.00528 -0.00430 0.00487 0.02569 -0.05503 46 4 C 1S 0.00453 -0.01306 -0.00841 0.01560 -0.01725 47 2S 0.29762 -0.43677 -0.29674 0.56468 -0.48700 48 2PX -0.02354 0.00576 -0.01857 0.08152 -0.10450 49 2PY -0.00012 -0.15828 0.03449 -0.01737 0.00856 50 2PZ 0.01074 0.05166 -0.01691 0.12168 0.00936 51 3S -1.19614 1.77962 0.82029 -1.78103 0.98130 52 3PX -0.09733 0.20132 0.10504 -0.69688 0.27259 53 3PY -0.21654 0.73850 0.17750 -0.14394 0.16431 54 3PZ -0.23052 0.11137 0.02925 -0.70209 0.04921 55 4XX -0.00146 0.00945 0.00587 -0.00592 -0.04632 56 4YY 0.00559 -0.04089 -0.00455 0.09249 -0.05712 57 4ZZ 0.02817 -0.03218 -0.03392 -0.01838 0.05687 58 4XY -0.00586 0.01964 0.00332 -0.08271 0.01806 59 4XZ 0.00394 -0.00932 -0.01781 0.01970 -0.02805 60 4YZ -0.01053 0.04160 0.00548 0.01704 -0.01912 61 5 H 1S -0.03486 -0.04333 0.08710 -0.10266 -0.02535 62 2S -0.14765 -0.34999 0.09953 -0.10684 -0.16518 63 6 H 1S 0.03476 -0.04317 -0.08755 -0.10258 -0.02483 64 2S 0.14777 -0.34984 -0.10004 -0.10678 -0.16478 65 7 C 1S 0.01055 -0.00076 0.00466 0.00902 0.01456 66 2S -0.10633 0.04418 -0.08659 -0.21102 0.32920 67 2PX 0.18613 -0.06352 0.06199 0.13916 -0.16813 68 2PY -0.18762 -0.06821 0.01286 -0.00801 0.05681 69 2PZ 0.04738 -0.09595 -0.13361 0.01336 0.05964 70 3S 1.28436 -0.24388 0.37815 0.44903 -0.04745 71 3PX -0.36664 0.03979 0.16601 0.21809 0.43529 72 3PY 1.23308 0.18486 0.21603 0.03834 -0.33801 73 3PZ 0.10718 0.17247 1.10065 0.11774 -0.13387 74 4XX 0.01128 0.00968 -0.04097 0.05148 -0.02847 75 4YY 0.01929 -0.00776 0.00388 -0.05474 0.04719 76 4ZZ 0.02235 0.00410 0.05036 0.04390 0.02866 77 4XY 0.00688 -0.01583 0.01314 0.01723 -0.01440 78 4XZ 0.07232 0.01514 0.01459 -0.01273 0.00873 79 4YZ 0.00019 0.04933 0.00204 -0.05331 -0.08911 80 8 H 1S 0.07752 -0.00132 0.24523 0.08651 -0.02636 81 2S 0.14375 0.16882 0.29772 -0.04658 -0.02399 82 9 C 1S -0.01055 -0.00075 -0.00461 0.00904 0.01456 83 2S 0.10634 0.04444 0.08629 -0.21118 0.32846 84 2PX -0.18608 -0.06365 -0.06168 0.13935 -0.16800 85 2PY -0.18767 0.06822 0.01282 0.00795 -0.05665 86 2PZ -0.04731 -0.09599 0.13374 0.01293 0.05946 87 3S -1.28422 -0.24504 -0.37703 0.44976 -0.04389 88 3PX 0.36669 0.04010 -0.16485 0.21852 0.43656 89 3PY 1.23321 -0.18440 0.21626 -0.03901 0.33629 90 3PZ -0.10707 0.17241 -1.10034 0.12118 -0.13198 91 4XX -0.01128 0.00969 0.04115 0.05132 -0.02848 92 4YY -0.01928 -0.00774 -0.00401 -0.05474 0.04717 93 4ZZ -0.02235 0.00409 -0.05022 0.04411 0.02874 94 4XY 0.00691 0.01584 0.01311 -0.01728 0.01438 95 4XZ -0.07234 0.01512 -0.01464 -0.01268 0.00874 96 4YZ 0.00021 -0.04933 0.00228 0.05328 0.08911 97 10 H 1S -0.07747 -0.00138 -0.24491 0.08734 -0.02593 98 2S -0.14389 0.16898 -0.29779 -0.04568 -0.02355 99 11 H 1S -0.03655 0.12749 0.05144 0.10770 -0.09525 100 2S -0.20901 0.00678 0.25232 -0.29710 0.19259 101 12 H 1S 0.03654 0.12748 -0.05103 0.10807 -0.09514 102 2S 0.20906 0.00656 -0.25329 -0.29591 0.19247 103 13 C 1S -0.00743 0.00466 0.01167 0.00039 -0.01171 104 2S -0.10465 -0.35552 -0.24817 -0.10917 -0.32137 105 2PX 0.06242 -0.01801 -0.07771 0.16496 -0.13863 106 2PY -0.06486 -0.23734 -0.11588 -0.08605 -0.02998 107 2PZ -0.05817 -0.26298 -0.10668 -0.06425 -0.03522 108 3S 0.35355 0.97482 0.33758 0.07133 0.77792 109 3PX 0.04605 0.02494 0.45721 -0.24435 0.42580 110 3PY 0.19414 0.39329 0.34387 0.18690 0.19198 111 3PZ 0.15271 0.59327 0.32407 0.51677 0.12899 112 4XX -0.01653 0.01522 0.02898 -0.01052 -0.01837 113 4YY -0.00416 -0.03541 -0.02047 -0.00060 -0.04198 114 4ZZ -0.00475 -0.02507 -0.03151 -0.00565 0.00569 115 4XY -0.01186 0.11388 0.01252 0.09024 0.03027 116 4XZ -0.01822 0.01736 0.02198 -0.02390 0.05806 117 4YZ 0.00532 0.01915 0.02021 0.04151 0.05642 118 14 H 1S -0.07047 0.43259 0.29362 0.14116 0.09246 119 2S -0.09354 -1.12762 -0.88226 -0.22740 -0.75499 120 15 H 1S 0.06500 0.07307 0.17684 -0.05093 -0.00860 121 2S -0.28531 -0.46947 -0.23059 -0.37989 -0.01494 122 16 C 1S 0.00743 0.00467 -0.01167 0.00042 -0.01165 123 2S 0.10490 -0.35530 0.24785 -0.11012 -0.32085 124 2PX -0.06237 -0.01817 0.07829 0.16467 -0.13885 125 2PY -0.06501 0.23732 -0.11566 0.08646 0.03002 126 2PZ 0.05837 -0.26283 0.10654 -0.06464 -0.03502 127 3S -0.35453 0.97429 -0.33775 0.07246 0.77559 128 3PX -0.04614 0.02574 -0.45803 -0.24248 0.42699 129 3PY 0.19450 -0.39304 0.34336 -0.18870 -0.19184 130 3PZ -0.15294 0.59316 -0.32220 0.51838 0.12819 131 4XX 0.01653 0.01521 -0.02906 -0.01044 -0.01833 132 4YY 0.00418 -0.03539 0.02046 -0.00067 -0.04195 133 4ZZ 0.00476 -0.02504 0.03153 -0.00576 0.00571 134 4XY -0.01183 -0.11387 0.01225 -0.09029 -0.03029 135 4XZ 0.01819 0.01729 -0.02203 -0.02384 0.05798 136 4YZ 0.00533 -0.01914 0.02002 -0.04160 -0.05642 137 17 H 1S 0.07027 0.43242 -0.29332 0.14206 0.09265 138 2S 0.09421 -1.12758 0.88178 -0.23074 -0.75506 139 18 H 1S -0.06504 0.07307 -0.17705 -0.05044 -0.00812 140 2S 0.28561 -0.46913 0.22944 -0.38087 -0.01427 141 19 O 1S 0.00630 -0.00082 0.00161 0.00673 0.01303 142 2S 0.45998 -0.12922 -0.00484 0.07655 0.21742 143 2PX 0.26732 -0.05526 0.34311 -0.03233 0.07790 144 2PY 0.37358 -0.06677 -0.25229 -0.11432 0.13233 145 2PZ -0.03927 0.06640 -0.26413 -0.31385 -0.41626 146 3S -1.13274 0.11682 0.18379 -0.24516 -0.75854 147 3PX -0.45546 0.15902 -0.71527 0.24938 -0.11782 148 3PY -0.65950 0.21068 0.38843 0.20248 -0.16327 149 3PZ 0.00460 -0.18367 0.30508 0.61836 0.73103 150 4XX 0.12947 -0.07380 -0.09937 0.01263 0.14776 151 4YY 0.09194 -0.03562 0.04629 0.03100 -0.03218 152 4ZZ 0.21128 -0.01682 0.04753 0.00712 0.08802 153 4XY -0.01518 0.05141 0.01387 -0.00632 -0.04811 154 4XZ 0.00425 -0.00415 0.06630 0.02065 0.00923 155 4YZ -0.01380 -0.04619 0.00125 0.01450 0.02437 156 20 O 1S -0.00630 -0.00082 -0.00158 0.00674 0.01302 157 2S -0.45990 -0.12946 0.00527 0.07665 0.21756 158 2PX -0.26731 -0.05546 -0.34320 -0.03115 0.07812 159 2PY 0.37359 0.06688 -0.25204 0.11522 -0.13208 160 2PZ 0.03927 0.06656 0.26278 -0.31475 -0.41606 161 3S 1.13266 0.11738 -0.18501 -0.24497 -0.75806 162 3PX 0.45543 0.15932 0.71606 0.24702 -0.11876 163 3PY -0.65946 -0.21087 0.38799 -0.20392 0.16299 164 3PZ -0.00456 -0.18384 -0.30250 0.61946 0.73038 165 4XX -0.12943 -0.07386 0.09951 0.01231 0.14776 166 4YY -0.09192 -0.03569 -0.04621 0.03119 -0.03208 167 4ZZ -0.21127 -0.01691 -0.04742 0.00734 0.08804 168 4XY -0.01514 -0.05142 0.01397 0.00627 0.04810 169 4XZ -0.00423 -0.00417 -0.06621 0.02088 0.00936 170 4YZ -0.01378 0.04619 0.00118 -0.01450 -0.02438 171 21 C 1S 0.00000 -0.00095 0.00004 0.02843 -0.03479 172 2S 0.00001 0.28443 0.00086 0.55416 -0.49355 173 2PX -0.00009 0.33915 0.00013 0.10080 -0.03318 174 2PY -0.25326 -0.00007 0.00511 0.00001 0.00000 175 2PZ -0.00006 0.09395 -0.00007 -0.02676 0.02138 176 3S 0.00006 -0.94704 -0.00265 -1.65186 0.76603 177 3PX 0.00021 -1.00436 -0.00035 -0.29859 0.20747 178 3PY 0.75507 0.00019 0.36904 -0.00063 -0.00043 179 3PZ 0.00011 -0.17244 -0.00053 -0.32282 -0.47154 180 4XX -0.00003 0.12183 -0.00001 0.01972 -0.10753 181 4YY -0.00002 0.04724 0.00004 0.02850 0.00342 182 4ZZ 0.00005 -0.11855 0.00004 0.01461 -0.03349 183 4XY 0.00346 -0.00001 -0.14952 0.00026 0.00006 184 4XZ -0.00002 0.04078 -0.00017 -0.05193 -0.15572 185 4YZ 0.10161 0.00005 0.05829 -0.00011 0.00003 186 22 H 1S 0.00014 -0.47960 0.00023 0.10590 -0.03817 187 2S -0.00022 1.02128 0.00080 0.55910 0.19924 188 23 H 1S 0.00002 0.03442 0.00016 0.10106 -0.05009 189 2S -0.00011 0.62688 0.00071 0.47184 -0.32659 111 112 113 114 115 V V V V V Eigenvalues -- 1.14921 1.15186 1.18945 1.20405 1.25127 1 1 C 1S -0.00258 -0.00062 -0.00168 -0.00950 -0.04031 2 2S -0.01268 -0.04054 -0.18464 -0.35364 -0.90598 3 2PX -0.00668 0.01643 0.00068 -0.08107 -0.03399 4 2PY -0.05869 0.07556 -0.04393 -0.07626 -0.00019 5 2PZ -0.05684 0.02508 0.05197 -0.11858 0.15844 6 3S -0.39035 0.43684 0.02655 -0.07458 3.44780 7 3PX 0.62469 -0.05077 0.10554 0.45833 -0.04303 8 3PY 0.22400 -0.32266 0.42690 -0.85428 0.19736 9 3PZ 1.03985 -0.08799 0.14488 0.27917 -0.77002 10 4XX -0.05808 -0.02299 -0.00625 -0.02536 -0.04049 11 4YY 0.00408 0.00955 -0.02821 -0.01241 -0.01615 12 4ZZ 0.06676 0.00560 0.02306 -0.00040 -0.03168 13 4XY 0.03516 0.01166 -0.11168 0.02829 -0.06137 14 4XZ -0.01241 0.00412 0.00687 -0.05161 -0.07668 15 4YZ 0.05339 -0.04280 0.12674 0.00002 -0.01153 16 2 C 1S 0.00785 -0.00321 0.00506 0.02080 0.00097 17 2S -0.40084 -0.27156 0.07656 0.20135 0.26907 18 2PX 0.03843 -0.16546 -0.02935 0.02831 -0.02109 19 2PY -0.29273 0.05712 0.10116 -0.33586 0.05161 20 2PZ 0.14125 -0.01280 0.08615 -0.02008 -0.06982 21 3S -0.28203 0.38335 -0.77780 -1.58299 -0.88654 22 3PX 0.01348 0.43393 -0.17019 -0.24600 0.56113 23 3PY 0.60805 -0.03939 -0.87357 1.77552 -0.14112 24 3PZ -0.62985 0.26849 -0.95580 0.38238 0.33266 25 4XX 0.02632 0.03268 -0.05384 -0.00352 -0.04309 26 4YY -0.02242 -0.01585 -0.01833 0.13680 -0.00395 27 4ZZ -0.02477 -0.04194 0.06175 -0.08046 0.04668 28 4XY -0.04118 -0.01481 -0.01877 0.05778 -0.05126 29 4XZ -0.10575 -0.00318 0.00814 -0.01903 -0.02187 30 4YZ 0.03876 -0.01713 -0.00911 0.02209 0.07802 31 3 C 1S -0.00788 -0.00315 0.00510 -0.02077 -0.00101 32 2S 0.39963 -0.27369 0.07679 -0.20106 -0.26963 33 2PX -0.03944 -0.16535 -0.02926 -0.02842 0.02090 34 2PY -0.29290 -0.05514 -0.10042 -0.33617 0.05172 35 2PZ -0.14150 -0.01208 0.08612 0.02021 0.06974 36 3S 0.28259 0.37976 -0.78070 1.58084 0.88839 37 3PX -0.01061 0.43450 -0.17058 0.24568 -0.56027 38 3PY 0.60806 0.03454 0.86998 1.77758 -0.14153 39 3PZ 0.63182 0.26587 -0.95499 -0.38431 -0.33128 40 4XX -0.02625 0.03282 -0.05384 0.00352 0.04302 41 4YY 0.02240 -0.01590 -0.01806 -0.13687 0.00391 42 4ZZ 0.02458 -0.04211 0.06157 0.08052 -0.04659 43 4XY -0.04106 0.01500 0.01864 0.05780 -0.05129 44 4XZ 0.10567 -0.00382 0.00811 0.01914 0.02173 45 4YZ 0.03879 0.01690 0.00907 0.02207 0.07809 46 4 C 1S 0.00255 -0.00065 -0.00168 0.00951 0.04030 47 2S 0.01163 -0.04108 -0.18495 0.35354 0.90575 48 2PX 0.00656 0.01627 0.00052 0.08119 0.03383 49 2PY -0.05913 -0.07520 0.04407 -0.07626 -0.00013 50 2PZ 0.05692 0.02458 0.05164 0.11871 -0.15859 51 3S 0.39467 0.43545 0.02478 0.07431 -3.44714 52 3PX -0.62432 -0.04620 0.10668 -0.45846 0.04332 53 3PY 0.22640 0.32255 -0.42494 -0.85500 0.19754 54 3PZ -1.03998 -0.08113 0.14604 -0.27912 0.77029 55 4XX 0.05796 -0.02335 -0.00626 0.02528 0.04060 56 4YY -0.00417 0.00955 -0.02823 0.01239 0.01611 57 4ZZ -0.06669 0.00598 0.02306 0.00047 0.03162 58 4XY 0.03513 -0.01187 0.11159 0.02853 -0.06149 59 4XZ 0.01240 0.00402 0.00679 0.05167 0.07661 60 4YZ 0.05359 0.04250 -0.12677 -0.00020 -0.01151 61 5 H 1S 0.39906 -0.07421 0.14152 -0.05154 -0.37783 62 2S 0.39217 -0.13897 -0.02468 0.02728 -0.65740 63 6 H 1S -0.39952 -0.07194 0.14166 0.05185 0.37772 64 2S -0.39308 -0.13660 -0.02423 -0.02741 0.65760 65 7 C 1S -0.00041 0.02009 -0.00438 -0.00221 0.00742 66 2S -0.58257 0.13964 0.00689 -0.10231 0.25537 67 2PX 0.10246 0.04459 0.03910 0.09924 -0.16317 68 2PY -0.09970 0.07475 -0.06247 0.13995 0.04372 69 2PZ -0.10517 0.14743 0.11887 -0.07862 -0.13909 70 3S 2.40197 0.24156 0.10806 -0.94560 -0.57702 71 3PX 0.78405 0.09947 0.27704 -0.81585 1.00096 72 3PY 1.00074 -0.32247 0.36148 -0.65083 -0.10680 73 3PZ 0.95063 -0.09256 0.12099 -0.13891 1.11286 74 4XX 0.01208 0.09077 -0.08421 -0.02732 -0.08929 75 4YY 0.00074 0.00651 -0.02578 -0.00740 0.00790 76 4ZZ 0.01215 -0.04737 0.10292 -0.02347 0.11836 77 4XY 0.00256 -0.10454 -0.12494 -0.01400 -0.00725 78 4XZ -0.01122 -0.03148 -0.02069 -0.05660 0.02440 79 4YZ 0.00622 0.00931 0.02986 0.01880 0.03739 80 8 H 1S 0.19144 0.04845 0.24760 -0.01452 0.33499 81 2S 0.19927 -0.18529 -0.10052 -0.16723 0.34032 82 9 C 1S 0.00054 0.02009 -0.00439 0.00221 -0.00739 83 2S 0.58386 0.13607 0.00662 0.10218 -0.25500 84 2PX -0.10250 0.04532 0.03935 -0.09901 0.16301 85 2PY -0.10022 -0.07431 0.06221 0.13996 0.04376 86 2PZ 0.10608 0.14676 0.11882 0.07902 0.13906 87 3S -2.40075 0.25471 0.10632 0.94620 0.57646 88 3PX -0.78297 0.10301 0.27508 0.81596 -1.00052 89 3PY 1.00317 0.31728 -0.36013 -0.65130 -0.10668 90 3PZ -0.95117 -0.08752 0.12002 0.13880 -1.11277 91 4XX -0.01165 0.09081 -0.08421 0.02715 0.08955 92 4YY -0.00062 0.00651 -0.02579 0.00735 -0.00791 93 4ZZ -0.01239 -0.04733 0.10280 0.02364 -0.11848 94 4XY 0.00319 0.10454 0.12498 -0.01367 -0.00749 95 4XZ 0.01106 -0.03159 -0.02079 0.05653 -0.02435 96 4YZ 0.00625 -0.00933 -0.02990 0.01875 0.03742 97 10 H 1S -0.19120 0.04945 0.24735 0.01501 -0.33506 98 2S -0.20035 -0.18444 -0.10106 0.16666 -0.33985 99 11 H 1S -0.09827 0.04767 -0.13526 -0.54273 -0.05632 100 2S -0.29833 -0.20000 -0.30573 -0.82823 -0.06710 101 12 H 1S 0.09847 0.04666 -0.13635 0.54256 0.05619 102 2S 0.29749 -0.20239 -0.30744 0.82750 0.06721 103 13 C 1S 0.02840 -0.00268 -0.03865 -0.01362 0.01254 104 2S 0.38565 -0.05562 -0.80658 -0.18869 0.28773 105 2PX -0.08592 -0.01433 -0.11810 0.00185 -0.15119 106 2PY 0.01182 0.04198 0.04730 -0.04682 0.01423 107 2PZ 0.12810 0.10655 0.03637 -0.16533 0.03506 108 3S -1.27786 -0.35047 2.25889 1.55630 -0.92144 109 3PX 0.42670 -0.06879 0.05038 -0.38277 0.81683 110 3PY -0.53927 -0.16420 0.30116 -1.06492 0.24154 111 3PZ -0.56752 -0.04822 -0.52423 0.43462 -0.39189 112 4XX -0.01106 0.00151 0.00532 0.00940 -0.00442 113 4YY 0.01730 0.01411 -0.07309 0.01420 0.01322 114 4ZZ 0.05084 -0.02504 -0.05725 -0.03765 0.02260 115 4XY -0.00167 0.00971 -0.06091 -0.00516 -0.00760 116 4XZ -0.06516 -0.04509 -0.00097 0.04323 -0.09957 117 4YZ -0.03498 0.00111 -0.08687 -0.06308 -0.00478 118 14 H 1S -0.00134 -0.08636 -0.10671 0.14341 -0.08661 119 2S 0.46208 0.23953 -0.36869 -0.08329 0.02851 120 15 H 1S 0.25503 -0.04490 -0.13630 -0.08336 0.18566 121 2S 0.49822 0.06567 -0.13506 -0.21036 0.35754 122 16 C 1S -0.02843 -0.00253 -0.03869 0.01351 -0.01247 123 2S -0.38650 -0.05358 -0.80711 0.18671 -0.28665 124 2PX 0.08551 -0.01479 -0.11801 -0.00204 0.15104 125 2PY 0.01169 -0.04198 -0.04722 -0.04702 0.01426 126 2PZ -0.12755 0.10714 0.03602 0.16552 -0.03509 127 3S 1.27733 -0.35639 2.26259 -1.55084 0.91786 128 3PX -0.42615 -0.06663 0.04919 0.38271 -0.81630 129 3PY -0.53887 0.16775 -0.29868 -1.06556 0.24224 130 3PZ 0.56730 -0.05128 -0.52339 -0.43639 0.39269 131 4XX 0.01107 0.00143 0.00534 -0.00949 0.00460 132 4YY -0.01725 0.01422 -0.07310 -0.01433 -0.01311 133 4ZZ -0.05104 -0.02475 -0.05731 0.03756 -0.02270 134 4XY -0.00178 -0.00968 0.06094 -0.00513 -0.00751 135 4XZ 0.06498 -0.04545 -0.00086 -0.04334 0.09960 136 4YZ -0.03502 -0.00086 0.08699 -0.06286 -0.00486 137 17 H 1S 0.00098 -0.08626 -0.10643 -0.14393 0.08692 138 2S -0.46213 0.24209 -0.36880 0.08285 -0.02836 139 18 H 1S -0.25529 -0.04349 -0.13650 0.08296 -0.18539 140 2S -0.49776 0.06831 -0.13561 0.21007 -0.35698 141 19 O 1S -0.00264 0.01389 0.01444 0.00268 -0.00398 142 2S 0.07025 0.27682 0.18834 0.02866 -0.01556 143 2PX 0.01600 -0.42869 -0.05318 -0.14128 -0.02077 144 2PY -0.03236 0.16113 -0.23457 -0.02815 -0.10514 145 2PZ 0.25418 0.11272 0.00058 -0.24969 0.09644 146 3S 0.37606 -0.66856 -0.37355 -0.15553 0.48107 147 3PX -0.37831 0.80473 0.10575 0.46154 -0.17343 148 3PY -0.01513 -0.27334 0.48003 0.08532 0.17043 149 3PZ -0.59748 -0.13505 0.11828 0.65387 -0.22146 150 4XX 0.03634 0.09320 0.09072 -0.00370 -0.08662 151 4YY 0.04295 -0.04873 0.04918 0.00812 0.01470 152 4ZZ -0.01469 0.20004 0.00764 0.00435 0.05313 153 4XY 0.00153 0.01896 -0.01814 0.03715 0.00459 154 4XZ 0.05764 0.05010 0.05263 0.02294 0.06195 155 4YZ -0.00754 -0.05375 -0.06416 0.03442 0.00279 156 20 O 1S 0.00274 0.01388 0.01445 -0.00265 0.00395 157 2S -0.06844 0.27728 0.18840 -0.02814 0.01540 158 2PX -0.01836 -0.42862 -0.05342 0.14085 0.02056 159 2PY -0.03337 -0.16090 0.23459 -0.02791 -0.10514 160 2PZ -0.25392 0.11386 0.00011 0.25004 -0.09667 161 3S -0.38083 -0.66680 -0.37412 0.15445 -0.48027 162 3PX 0.38268 0.80286 0.10666 -0.46081 0.17397 163 3PY -0.01357 0.27324 -0.48020 0.08477 0.17063 164 3PZ 0.59730 -0.13779 0.11947 -0.65433 0.22202 165 4XX -0.03562 0.09338 0.09076 0.00397 0.08641 166 4YY -0.04329 -0.04846 0.04917 -0.00814 -0.01459 167 4ZZ 0.01594 0.20000 0.00763 -0.00416 -0.05324 168 4XY 0.00148 -0.01902 0.01807 0.03716 0.00454 169 4XZ -0.05735 0.05045 0.05264 -0.02280 -0.06193 170 4YZ -0.00725 0.05372 0.06411 0.03466 0.00264 171 21 C 1S -0.00009 -0.02223 0.04279 0.00002 0.00002 172 2S -0.00130 -0.30616 0.74453 0.00049 0.00030 173 2PX -0.00018 -0.06280 -0.29019 -0.00032 0.00011 174 2PY 0.03742 -0.00011 -0.00001 0.00609 0.05644 175 2PZ -0.00051 -0.17969 -0.02059 -0.00009 0.00000 176 3S 0.00234 0.52521 -1.16635 -0.00047 -0.00123 177 3PX -0.00135 -0.47158 0.39173 0.00016 -0.00017 178 3PY 0.44391 -0.00111 0.00061 -0.60854 0.11052 179 3PZ 0.00186 0.72158 -0.41071 -0.00009 0.00025 180 4XX -0.00007 -0.00507 -0.00723 0.00000 0.00004 181 4YY 0.00015 0.04362 0.11027 0.00014 -0.00008 182 4ZZ -0.00049 -0.15096 0.01028 -0.00008 0.00006 183 4XY -0.00362 0.00005 -0.00004 0.01961 -0.07458 184 4XZ -0.00067 -0.20509 0.00412 -0.00007 0.00003 185 4YZ -0.07041 0.00019 -0.00003 0.06269 0.01599 186 22 H 1S -0.00019 -0.03251 0.16188 0.00006 0.00011 187 2S -0.00159 -0.59732 0.58140 0.00026 -0.00003 188 23 H 1S 0.00064 0.23478 0.17272 0.00022 0.00010 189 2S -0.00034 -0.03985 -0.11351 -0.00019 0.00035 116 117 118 119 120 V V V V V Eigenvalues -- 1.26439 1.36727 1.37045 1.39833 1.42706 1 1 C 1S 0.01225 0.00317 0.02934 -0.00468 0.01971 2 2S 0.34791 0.08460 0.56189 -0.12335 0.40192 3 2PX 0.10636 0.06333 0.03744 0.02795 0.00540 4 2PY 0.08212 0.00690 -0.01944 -0.06957 -0.02612 5 2PZ 0.10533 0.03867 0.07500 -0.05105 0.09507 6 3S -0.62454 -0.20595 -1.90760 0.03718 -2.71386 7 3PX -0.43460 -0.22685 -0.59720 0.29136 -0.89847 8 3PY -0.20084 -0.02252 -0.41182 0.41527 -1.27138 9 3PZ -0.40524 -0.17220 -0.25791 0.40007 -1.29800 10 4XX -0.00590 -0.15221 0.12107 -0.19835 0.08171 11 4YY 0.06995 0.04888 0.00241 -0.04168 -0.00144 12 4ZZ -0.05187 0.09904 -0.07739 0.22899 -0.07051 13 4XY -0.00329 0.04172 -0.00457 0.02390 0.01587 14 4XZ 0.04863 0.05815 0.05497 -0.06697 -0.00709 15 4YZ -0.01382 -0.05333 0.02842 -0.11096 -0.01241 16 2 C 1S 0.02392 -0.00361 0.00677 0.03049 -0.00198 17 2S 0.22099 -0.04090 0.01090 0.38702 -0.13123 18 2PX 0.09513 0.00166 -0.04871 0.08875 -0.04657 19 2PY -0.00763 -0.08496 0.06346 0.07753 -0.07141 20 2PZ 0.03992 0.00414 0.04318 0.00881 -0.01694 21 3S -0.72349 -0.19977 0.47699 -1.03808 1.48664 22 3PX -0.49192 -0.09176 0.14353 -0.30301 -0.17439 23 3PY 0.42572 0.06771 -0.29092 -0.47760 1.33069 24 3PZ -0.58810 -0.41993 -0.46489 -0.25097 0.27855 25 4XX -0.00535 0.08832 -0.09568 0.19323 -0.03478 26 4YY 0.06296 0.05502 -0.02929 -0.05802 0.06509 27 4ZZ -0.04321 -0.15758 0.12055 -0.07223 0.00190 28 4XY 0.00110 -0.05286 -0.03363 -0.04500 0.05942 29 4XZ 0.07337 0.05169 -0.01892 -0.00074 -0.01858 30 4YZ 0.00024 0.09306 -0.07960 0.16047 -0.08185 31 3 C 1S 0.02392 -0.00354 -0.00682 0.03049 0.00200 32 2S 0.22063 -0.04052 -0.01152 0.38668 0.13153 33 2PX 0.09520 0.00141 0.04859 0.08851 0.04664 34 2PY 0.00789 0.08461 0.06421 -0.07733 -0.07146 35 2PZ 0.04001 0.00441 -0.04322 0.00867 0.01689 36 3S -0.72271 -0.19819 -0.47765 -1.03543 -1.48755 37 3PX -0.49296 -0.09080 -0.14349 -0.30342 0.17438 38 3PY -0.42704 -0.06565 -0.29274 0.47425 1.33070 39 3PZ -0.58860 -0.42294 0.46274 -0.24960 -0.27843 40 4XX -0.00532 0.08771 0.09592 0.19343 0.03488 41 4YY 0.06305 0.05489 0.02980 -0.05780 -0.06510 42 4ZZ -0.04332 -0.15684 -0.12145 -0.07254 -0.00195 43 4XY -0.00121 0.05303 -0.03329 0.04475 0.05937 44 4XZ 0.07339 0.05159 0.01914 -0.00069 0.01863 45 4YZ -0.00014 -0.09252 -0.07994 -0.16039 -0.08191 46 4 C 1S 0.01230 0.00336 -0.02932 -0.00467 -0.01971 47 2S 0.34893 0.08819 -0.56120 -0.12305 -0.40203 48 2PX 0.10634 0.06356 -0.03710 0.02795 -0.00539 49 2PY -0.08207 -0.00679 -0.01964 0.06955 -0.02610 50 2PZ 0.10507 0.03907 -0.07465 -0.05097 -0.09513 51 3S -0.62958 -0.21782 1.90682 0.03298 2.71400 52 3PX -0.43452 -0.23021 0.59522 0.28977 0.89841 53 3PY 0.20168 0.02527 -0.41063 -0.41264 -1.27182 54 3PZ -0.40438 -0.17314 0.25610 0.39725 1.29804 55 4XX -0.00585 -0.15144 -0.12171 -0.19839 -0.08181 56 4YY 0.06996 0.04889 -0.00206 -0.04170 0.00142 57 4ZZ -0.05183 0.09856 0.07766 0.22901 0.07061 58 4XY 0.00320 -0.04167 -0.00488 -0.02390 0.01593 59 4XZ 0.04868 0.05852 -0.05451 -0.06703 0.00705 60 4YZ 0.01381 0.05312 0.02872 0.11104 -0.01238 61 5 H 1S -0.06949 -0.04138 0.01212 0.19164 -0.23537 62 2S -0.22158 -0.14759 -0.04722 0.24217 -0.43643 63 6 H 1S -0.06908 -0.04120 -0.01282 0.19101 0.23545 64 2S -0.22076 -0.14764 0.04577 0.24115 0.43653 65 7 C 1S -0.01130 0.01618 -0.02497 -0.02892 -0.00973 66 2S -0.31823 0.38327 -0.34775 -0.50959 -0.36852 67 2PX 0.13196 -0.07682 0.03589 0.15001 0.07918 68 2PY 0.11107 0.03980 -0.00239 -0.04258 0.06975 69 2PZ 0.01294 0.17821 -0.08730 -0.10668 0.00334 70 3S 0.36079 -0.58316 1.52422 1.15174 1.28485 71 3PX -0.44493 -0.20510 -0.42078 0.05020 0.35557 72 3PY -0.23828 -0.11861 1.91608 -0.10595 -0.33881 73 3PZ -0.24801 -0.51328 0.13973 0.49897 -0.18221 74 4XX -0.14374 -0.02729 -0.15324 -0.13943 0.01118 75 4YY 0.02602 0.05747 0.01400 -0.09250 -0.00074 76 4ZZ 0.02879 -0.01630 0.08818 0.22966 0.00624 77 4XY -0.12675 0.24428 0.03444 -0.07523 -0.01120 78 4XZ -0.04357 0.17126 -0.07109 -0.01109 -0.02497 79 4YZ -0.00764 -0.10539 0.00022 -0.09713 -0.09735 80 8 H 1S -0.00520 -0.04502 0.14563 -0.04183 -0.15845 81 2S -0.37731 -0.19657 0.29855 -0.02618 -0.29771 82 9 C 1S -0.01131 0.01600 0.02511 -0.02888 0.00971 83 2S -0.31856 0.38093 0.35091 -0.50955 0.36825 84 2PX 0.13218 -0.07656 -0.03663 0.15018 -0.07912 85 2PY -0.11109 -0.03985 -0.00276 0.04252 0.06978 86 2PZ 0.01304 0.17767 0.08859 -0.10660 -0.00338 87 3S 0.36107 -0.57321 -1.52927 1.15064 -1.28407 88 3PX -0.44632 -0.20833 0.41948 0.05057 -0.35551 89 3PY 0.23850 0.10631 1.91693 0.10869 -0.33871 90 3PZ -0.24906 -0.51268 -0.14333 0.49932 0.18245 91 4XX -0.14363 -0.02830 0.15322 -0.13903 -0.01108 92 4YY 0.02601 0.05752 -0.01349 -0.09255 0.00073 93 4ZZ 0.02862 -0.01573 -0.08857 0.22942 -0.00632 94 4XY 0.12677 -0.24453 0.03267 0.07527 -0.01111 95 4XZ -0.04360 0.17075 0.07224 -0.01107 0.02495 96 4YZ 0.00765 0.10539 0.00084 0.09703 -0.09741 97 10 H 1S -0.00553 -0.04413 -0.14590 -0.04201 0.15838 98 2S -0.37771 -0.19480 -0.29982 -0.02661 0.29772 99 11 H 1S 0.24053 -0.08024 0.12267 0.04840 -0.16428 100 2S 0.14727 0.05351 0.12092 -0.05558 -0.33934 101 12 H 1S 0.24027 -0.07951 -0.12307 0.04780 0.16442 102 2S 0.14685 0.05410 -0.12017 -0.05646 0.33945 103 13 C 1S -0.04200 -0.03932 0.02420 0.00605 -0.02051 104 2S -0.63812 -0.62041 0.27170 0.37969 -0.22963 105 2PX 0.18520 -0.11385 -0.14734 -0.00646 -0.08326 106 2PY -0.01361 0.10143 0.05254 -0.06498 -0.01099 107 2PZ 0.00064 0.20090 0.08347 -0.15531 -0.03374 108 3S 1.87358 1.34983 -1.31100 0.00387 1.58529 109 3PX -0.37774 0.22562 0.85242 -0.05254 0.28358 110 3PY 0.53943 0.18539 0.30627 0.18254 -0.32670 111 3PZ -0.11666 -0.40752 -0.29680 -0.02047 -0.36266 112 4XX -0.07912 -0.08717 -0.02664 -0.07004 -0.05196 113 4YY -0.04829 -0.05724 -0.01125 0.00785 0.00257 114 4ZZ 0.01809 0.07220 0.07509 0.09489 0.03745 115 4XY 0.09061 0.07396 0.04423 0.07261 0.02524 116 4XZ -0.00978 -0.00397 -0.08840 0.00101 -0.00860 117 4YZ -0.01380 0.13559 0.04156 0.00571 -0.02391 118 14 H 1S -0.15631 -0.17594 -0.07147 -0.03523 -0.13027 119 2S -0.12886 -0.30961 -0.06301 0.14660 -0.17678 120 15 H 1S -0.17090 -0.21697 0.17182 0.02061 -0.00125 121 2S -0.47060 0.11024 0.39347 0.00496 0.05604 122 16 C 1S -0.04203 -0.03915 -0.02448 0.00598 0.02051 123 2S -0.63867 -0.61850 -0.27639 0.37894 0.22973 124 2PX 0.18533 -0.11475 0.14665 -0.00634 0.08323 125 2PY 0.01366 -0.10181 0.05183 0.06510 -0.01093 126 2PZ 0.00046 0.20145 -0.08198 -0.15554 0.03365 127 3S 1.87609 1.34066 1.31995 0.00893 -1.58501 128 3PX -0.37863 0.23098 -0.85095 -0.05334 -0.28339 129 3PY -0.53833 -0.18714 0.30506 -0.18141 -0.32704 130 3PZ -0.11584 -0.40934 0.29455 -0.02073 0.36263 131 4XX -0.07913 -0.08728 0.02630 -0.07008 0.05196 132 4YY -0.04831 -0.05726 0.01082 0.00787 -0.00259 133 4ZZ 0.01806 0.07260 -0.07485 0.09485 -0.03741 134 4XY -0.09062 -0.07424 0.04398 -0.07258 0.02518 135 4XZ -0.00962 -0.00450 0.08845 0.00124 0.00851 136 4YZ 0.01383 -0.13585 0.04065 -0.00560 -0.02382 137 17 H 1S -0.15621 -0.17630 0.07036 -0.03539 0.13020 138 2S -0.12917 -0.30993 0.06069 0.14640 0.17671 139 18 H 1S -0.17116 -0.21583 -0.17331 0.02047 0.00126 140 2S -0.47111 0.11283 -0.39292 0.00439 -0.05607 141 19 O 1S 0.01454 -0.01718 -0.00045 0.01509 -0.01366 142 2S 0.05290 -0.18728 0.11815 0.14255 -0.27642 143 2PX 0.21548 -0.03649 -0.30937 -0.07793 0.05408 144 2PY 0.04579 -0.02643 0.10714 0.03037 0.03011 145 2PZ 0.11018 0.11122 -0.23783 -0.01692 0.19737 146 3S -0.51389 0.73267 -0.07468 -0.51226 0.78431 147 3PX -0.58280 -0.03276 0.94655 0.49803 -0.27085 148 3PY 0.07601 -0.04072 -0.50152 -0.07323 -0.00214 149 3PZ -0.39623 -0.28200 0.85899 0.18141 -0.64928 150 4XX 0.11633 -0.05516 -0.01961 0.19791 -0.23075 151 4YY -0.11170 0.05180 -0.03148 0.00875 -0.05928 152 4ZZ 0.09476 -0.18605 0.12741 -0.06343 0.07481 153 4XY -0.06690 0.08963 0.06603 0.06223 0.20186 154 4XZ -0.02393 -0.00118 0.10050 -0.04637 -0.06393 155 4YZ -0.07716 0.01129 0.05919 -0.12308 -0.19159 156 20 O 1S 0.01454 -0.01718 0.00032 0.01508 0.01366 157 2S 0.05293 -0.18638 -0.11955 0.14213 0.27646 158 2PX 0.21543 -0.03853 0.30922 -0.07738 -0.05415 159 2PY -0.04593 0.02573 0.10728 -0.03026 0.03010 160 2PZ 0.10995 0.10957 0.23850 -0.01658 -0.19742 161 3S -0.51440 0.73174 0.08009 -0.51143 -0.78444 162 3PX -0.58243 -0.02644 -0.94731 0.49630 0.27120 163 3PY -0.07575 0.04399 -0.50106 0.07259 -0.00210 164 3PZ -0.39570 -0.27614 -0.86093 0.18012 0.64961 165 4XX 0.11649 -0.05524 0.01902 0.19810 0.23070 166 4YY -0.11175 0.05165 0.03181 0.00866 0.05938 167 4ZZ 0.09468 -0.18520 -0.12855 -0.06383 -0.07482 168 4XY 0.06692 -0.09006 0.06554 -0.06205 0.20185 169 4XZ -0.02398 -0.00053 -0.10044 -0.04662 0.06400 170 4YZ 0.07707 -0.01165 0.05898 0.12315 -0.19160 171 21 C 1S -0.05236 -0.00936 -0.00005 0.02836 0.00001 172 2S -0.82047 0.04663 -0.00006 0.32653 0.00017 173 2PX -0.05161 0.02870 0.00013 -0.04112 0.00000 174 2PY 0.00004 0.00058 -0.17749 -0.00013 0.06162 175 2PZ 0.00186 0.03013 0.00008 0.01053 0.00003 176 3S 2.59778 -0.03963 0.00042 -1.08406 -0.00065 177 3PX 0.02731 -0.30917 -0.00117 0.26547 0.00013 178 3PY 0.00021 0.00326 -0.98906 -0.00074 0.27175 179 3PZ -0.30547 0.12320 0.00026 0.05735 0.00002 180 4XX -0.08369 0.07471 0.00019 0.08341 0.00000 181 4YY 0.10587 -0.07446 -0.00029 -0.00384 -0.00007 182 4ZZ -0.08516 -0.01013 0.00004 -0.05402 0.00007 183 4XY -0.00007 -0.00025 0.06787 -0.00006 -0.36294 184 4XZ -0.07624 0.12741 0.00045 -0.04464 -0.00004 185 4YZ 0.00004 -0.00056 0.16872 0.00025 0.29101 186 22 H 1S -0.24467 -0.12868 -0.00050 0.14244 0.00007 187 2S -0.15172 0.08194 0.00019 0.16886 0.00010 188 23 H 1S -0.23103 0.05452 0.00016 0.04444 0.00004 189 2S -0.48219 0.12574 0.00043 -0.00442 0.00004 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43859 1.47574 1.49204 1.52642 1 1 C 1S -0.00004 -0.03417 0.00421 0.00385 0.00339 2 2S -0.06334 -0.63089 -0.15325 0.09939 -0.13745 3 2PX 0.05032 -0.00838 -0.08895 0.03791 -0.19638 4 2PY -0.06090 -0.00122 -0.08888 0.00140 -0.07033 5 2PZ -0.08111 -0.14281 -0.10374 0.05474 -0.03981 6 3S -0.34331 4.16427 -0.46573 -1.29806 -0.48081 7 3PX 0.08343 1.46171 0.15002 -0.99534 0.17994 8 3PY 0.50029 2.49358 0.53948 0.16390 0.59540 9 3PZ 0.27712 2.11265 0.14271 -1.13884 0.31882 10 4XX -0.21135 -0.12300 0.07436 -0.14260 0.17059 11 4YY 0.00853 0.00996 0.00940 0.01632 -0.07035 12 4ZZ 0.16887 0.11249 -0.07832 0.12418 -0.07495 13 4XY -0.03954 -0.01263 -0.09506 -0.01610 0.42476 14 4XZ 0.00128 -0.00778 -0.00426 -0.04651 0.09820 15 4YZ -0.03349 0.02786 0.17963 -0.03408 -0.26615 16 2 C 1S -0.00106 0.00078 -0.03062 -0.03115 -0.00606 17 2S 0.01623 0.20854 -0.35359 -0.64146 0.04279 18 2PX 0.05035 0.19399 -0.06788 -0.11833 -0.00946 19 2PY 0.07918 0.06686 0.03654 -0.04191 0.03943 20 2PZ -0.00570 0.09659 0.03727 0.03274 0.02641 21 3S -0.02427 -2.13747 1.31299 2.40679 -0.17843 22 3PX -0.27398 -0.16702 -0.12611 -0.12816 -0.23796 23 3PY -0.49710 -1.88634 -0.33190 0.76050 -0.54538 24 3PZ -0.38856 -0.68842 0.03822 -0.54800 -0.83968 25 4XX 0.14743 0.03005 -0.03528 0.20762 0.05017 26 4YY -0.04502 -0.07781 0.03738 -0.07442 0.00717 27 4ZZ -0.11623 0.00352 -0.03370 -0.14440 -0.06461 28 4XY 0.01039 -0.03761 0.25407 -0.00261 0.01534 29 4XZ 0.10687 0.01945 0.18615 0.00471 0.01448 30 4YZ 0.10271 0.14830 -0.08585 0.09064 -0.06501 31 3 C 1S -0.00106 -0.00084 -0.03064 0.03113 -0.00608 32 2S 0.01585 -0.20937 -0.35380 0.64120 0.04245 33 2PX 0.04996 -0.19430 -0.06781 0.11831 -0.00951 34 2PY -0.07899 0.06709 -0.03645 -0.04192 -0.03939 35 2PZ -0.00593 -0.09653 0.03730 -0.03272 0.02642 36 3S -0.02010 2.13980 1.31276 -2.40571 -0.17752 37 3PX -0.27386 0.16775 -0.12658 0.12803 -0.23781 38 3PY 0.49285 -1.88724 0.33197 0.76037 0.54527 39 3PZ -0.38703 0.68928 0.03768 0.54786 -0.83996 40 4XX 0.14735 -0.03057 -0.03528 -0.20758 0.05015 41 4YY -0.04477 0.07792 0.03738 0.07438 0.00710 42 4ZZ -0.11629 -0.00317 -0.03375 0.14438 -0.06456 43 4XY -0.01060 -0.03767 -0.25411 -0.00258 -0.01530 44 4XZ 0.10687 -0.01960 0.18618 -0.00470 0.01444 45 4YZ -0.10238 0.14876 0.08571 0.09061 0.06500 46 4 C 1S 0.00003 0.03418 0.00419 -0.00385 0.00339 47 2S -0.06206 0.63112 -0.15369 -0.09942 -0.13750 48 2PX 0.05032 0.00821 -0.08897 -0.03803 -0.19639 49 2PY 0.06090 -0.00138 0.08891 0.00148 0.07038 50 2PZ -0.08085 0.14300 -0.10384 -0.05482 -0.03978 51 3S -0.35217 -4.16377 -0.46413 1.29728 -0.48113 52 3PX 0.08037 -1.46167 0.15040 0.99537 0.17956 53 3PY -0.49512 2.49521 -0.54100 0.16307 -0.59562 54 3PZ 0.27272 -2.11321 0.14335 1.13897 0.31849 55 4XX -0.21108 0.12368 0.07424 0.14264 0.17045 56 4YY 0.00850 -0.00993 0.00943 -0.01635 -0.07029 57 4ZZ 0.16863 -0.11313 -0.07824 -0.12416 -0.07486 58 4XY 0.03954 -0.01268 0.09505 -0.01632 -0.42480 59 4XZ 0.00130 0.00789 -0.00432 0.04652 0.09816 60 4YZ 0.03353 0.02760 -0.17961 -0.03402 0.26610 61 5 H 1S 0.17074 0.44228 0.09228 -0.12971 0.09591 62 2S 0.18696 0.85188 0.23688 -0.35037 0.29644 63 6 H 1S 0.16982 -0.44276 0.09248 0.12977 0.09590 64 2S 0.18526 -0.85240 0.23727 0.35062 0.29635 65 7 C 1S -0.00382 -0.01656 0.00715 0.02111 -0.00048 66 2S 0.00450 0.08878 0.14022 0.09088 0.17223 67 2PX 0.01491 -0.10471 -0.06915 0.00586 -0.07966 68 2PY -0.03603 -0.01771 0.00618 -0.03436 -0.05613 69 2PZ 0.01504 0.08289 0.02817 0.02016 0.02916 70 3S -0.11216 0.18810 -0.34412 0.74527 -0.30813 71 3PX -0.06447 0.01947 0.08177 0.98326 0.21194 72 3PY 0.12253 0.28152 0.09971 0.90166 0.22865 73 3PZ -0.07496 -0.57181 -0.02729 0.70293 0.03631 74 4XX 0.21489 -0.10744 -0.09949 0.02313 -0.07300 75 4YY -0.00058 -0.00392 0.03983 0.00395 0.03297 76 4ZZ -0.22854 0.06507 0.04313 0.06365 0.00139 77 4XY -0.14661 -0.01596 0.06085 -0.00413 -0.02556 78 4XZ -0.02634 0.04686 0.02052 -0.01961 0.01797 79 4YZ 0.19402 -0.04305 -0.07855 0.04873 0.01807 80 8 H 1S -0.01361 -0.10265 0.05905 0.24376 0.04604 81 2S 0.03319 -0.14225 0.06980 0.38032 0.11074 82 9 C 1S -0.00379 0.01662 0.00717 -0.02111 -0.00046 83 2S 0.00437 -0.08796 0.14044 -0.09075 0.17238 84 2PX 0.01515 0.10447 -0.06918 -0.00591 -0.07967 85 2PY 0.03594 -0.01784 -0.00621 -0.03429 0.05616 86 2PZ 0.01497 -0.08277 0.02824 -0.02018 0.02919 87 3S -0.11293 -0.18971 -0.34497 -0.74562 -0.30808 88 3PX -0.06456 -0.01945 0.08200 -0.98312 0.21254 89 3PY -0.12091 0.28150 -0.09902 0.90150 -0.22918 90 3PZ -0.07433 0.57121 -0.02757 -0.70267 0.03665 91 4XX 0.21520 0.10714 -0.09944 -0.02331 -0.07298 92 4YY -0.00050 0.00408 0.03981 -0.00396 0.03298 93 4ZZ -0.22882 -0.06489 0.04312 -0.06350 0.00142 94 4XY 0.14661 -0.01639 -0.06082 -0.00403 0.02555 95 4XZ -0.02638 -0.04677 0.02054 0.01962 0.01797 96 4YZ -0.19402 -0.04277 0.07853 0.04871 -0.01810 97 10 H 1S -0.01358 0.10275 0.05903 -0.24373 0.04620 98 2S 0.03310 0.14219 0.06961 -0.38011 0.11099 99 11 H 1S -0.06432 0.25047 -0.19617 0.00850 -0.13874 100 2S -0.21953 0.43208 -0.27307 -0.00674 -0.19655 101 12 H 1S -0.06498 -0.25069 -0.19619 -0.00863 -0.13873 102 2S -0.22061 -0.43201 -0.27308 0.00663 -0.19656 103 13 C 1S -0.00877 0.01124 0.02546 0.00802 -0.01519 104 2S -0.07676 0.10872 0.31933 0.14603 -0.17871 105 2PX -0.11633 0.14132 -0.01986 -0.00554 -0.05065 106 2PY -0.01536 0.00995 -0.01876 -0.03492 0.04838 107 2PZ -0.02673 0.05518 0.00839 -0.10765 -0.09700 108 3S 0.60442 -1.66271 -0.92360 0.13069 0.98809 109 3PX 0.27226 -0.75707 0.16034 0.29076 0.03774 110 3PY 0.14049 0.05607 -0.25688 -0.06404 0.19483 111 3PZ -0.15500 0.73096 0.07755 -0.12536 -0.26380 112 4XX -0.08169 0.09654 -0.16001 -0.01251 0.03920 113 4YY -0.02741 0.00418 0.03121 0.01741 0.05398 114 4ZZ 0.09943 -0.10375 0.15503 0.01153 -0.09881 115 4XY 0.16097 -0.02421 0.28770 -0.04547 0.05580 116 4XZ -0.09814 0.01808 -0.20220 0.06220 -0.13133 117 4YZ -0.04302 0.01002 -0.06549 -0.02542 -0.19126 118 14 H 1S -0.01736 0.18255 0.06167 0.03247 -0.07642 119 2S -0.28445 0.32837 0.15925 -0.17293 -0.09892 120 15 H 1S -0.01890 -0.13083 0.14754 0.17151 -0.01194 121 2S 0.07824 -0.20101 0.12162 0.03239 -0.03454 122 16 C 1S -0.00881 -0.01122 0.02547 -0.00800 -0.01518 123 2S -0.07705 -0.10889 0.31945 -0.14568 -0.17842 124 2PX -0.11653 -0.14114 -0.01971 0.00555 -0.05066 125 2PY 0.01541 0.00976 0.01879 -0.03490 -0.04835 126 2PZ -0.02690 -0.05489 0.00829 0.10759 -0.09708 127 3S 0.60837 1.66090 -0.92401 -0.13140 0.98745 128 3PX 0.27323 0.75651 0.15953 -0.29060 0.03764 129 3PY -0.14006 0.05719 0.25720 -0.06403 -0.19489 130 3PZ -0.15622 -0.73082 0.07825 0.12547 -0.26382 131 4XX -0.08190 -0.09639 -0.16002 0.01247 0.03912 132 4YY -0.02743 -0.00407 0.03118 -0.01736 0.05392 133 4ZZ 0.09965 0.10349 0.15506 -0.01151 -0.09866 134 4XY -0.16099 -0.02392 -0.28760 -0.04558 -0.05577 135 4XZ -0.09808 -0.01789 -0.20209 -0.06232 -0.13136 136 4YZ 0.04306 0.00989 0.06551 -0.02529 0.19128 137 17 H 1S -0.01767 -0.18237 0.06182 -0.03251 -0.07632 138 2S -0.28512 -0.32788 0.15949 0.17314 -0.09892 139 18 H 1S -0.01873 0.13089 0.14744 -0.17135 -0.01186 140 2S 0.07839 0.20105 0.12130 -0.03231 -0.03451 141 19 O 1S -0.00041 -0.00262 -0.00127 -0.05075 0.01117 142 2S -0.04563 -0.00011 0.00746 -0.82330 0.14891 143 2PX 0.08871 -0.12806 0.00095 -0.02272 0.03665 144 2PY -0.02570 0.04644 -0.00155 0.19766 -0.05605 145 2PZ -0.02736 -0.03045 0.04203 -0.07309 -0.00268 146 3S 0.09514 -0.03200 -0.00525 2.36675 -0.47614 147 3PX -0.27565 0.39605 -0.05284 0.04322 -0.15557 148 3PY 0.09956 -0.14693 0.02822 -0.79099 0.27422 149 3PZ 0.13931 0.08106 -0.17951 0.16039 -0.03711 150 4XX -0.22372 -0.16248 0.08906 -0.13910 0.05503 151 4YY 0.02319 -0.01325 -0.04495 -0.39743 0.04844 152 4ZZ 0.15876 0.16955 -0.04356 -0.10226 0.01051 153 4XY -0.08467 0.11695 0.01308 -0.03637 -0.01812 154 4XZ 0.08447 0.00766 -0.03141 -0.15586 0.03351 155 4YZ 0.12885 -0.05707 -0.06723 0.03007 -0.01965 156 20 O 1S -0.00041 0.00259 -0.00128 0.05076 0.01114 157 2S -0.04579 -0.00003 0.00723 0.82337 0.14846 158 2PX 0.08910 0.12795 0.00101 0.02281 0.03665 159 2PY 0.02581 0.04643 0.00151 0.19768 0.05594 160 2PZ -0.02720 0.03056 0.04205 0.07317 -0.00274 161 3S 0.09537 0.03273 -0.00481 -2.36707 -0.47490 162 3PX -0.27679 -0.39615 -0.05294 -0.04344 -0.15551 163 3PY -0.10005 -0.14678 -0.02813 -0.79117 -0.27377 164 3PZ 0.13872 -0.08171 -0.17967 -0.16071 -0.03702 165 4XX -0.22346 0.16267 0.08900 0.13922 0.05496 166 4YY 0.02325 0.01320 -0.04506 0.39742 0.04820 167 4ZZ 0.15835 -0.16985 -0.04356 0.10223 0.01048 168 4XY 0.08482 0.11684 -0.01309 -0.03642 0.01814 169 4XZ 0.08438 -0.00776 -0.03151 0.15582 0.03343 170 4YZ -0.12889 -0.05691 0.06727 0.03023 0.01965 171 21 C 1S 0.00074 -0.00002 -0.00743 -0.00001 -0.00682 172 2S 0.01638 -0.00025 -0.12545 -0.00010 -0.07198 173 2PX -0.00488 0.00005 0.01571 -0.00002 -0.06207 174 2PY -0.00007 -0.03476 0.00000 -0.22520 0.00007 175 2PZ 0.03081 -0.00005 -0.04164 -0.00004 -0.01871 176 3S 0.03840 0.00072 0.46528 0.00046 0.66555 177 3PX 0.12275 -0.00036 -0.11292 0.00006 0.01762 178 3PY -0.00043 -0.28263 -0.00002 -0.72634 0.00023 179 3PZ -0.34182 0.00032 0.18414 -0.00012 -0.18303 180 4XX -0.09718 0.00006 0.02630 0.00001 -0.03334 181 4YY 0.02023 -0.00007 0.02671 -0.00001 0.04152 182 4ZZ 0.08015 0.00000 -0.04830 0.00001 -0.00090 183 4XY -0.00013 -0.21205 0.00005 0.06645 -0.00002 184 4XZ 0.03035 -0.00003 -0.04431 0.00001 0.03235 185 4YZ 0.00022 0.27132 -0.00002 0.09130 -0.00003 186 22 H 1S 0.01682 -0.00013 -0.03691 -0.00001 -0.03042 187 2S 0.19135 -0.00033 -0.23560 -0.00010 -0.00644 188 23 H 1S -0.02911 0.00000 -0.03792 -0.00006 -0.03859 189 2S -0.02217 0.00005 -0.00248 -0.00010 -0.13443 126 127 128 129 130 V V V V V Eigenvalues -- 1.58528 1.63998 1.66109 1.72044 1.72342 1 1 C 1S 0.00886 -0.01622 -0.01320 0.00182 0.00715 2 2S 0.08472 -0.44150 -0.29776 0.04333 0.01887 3 2PX -0.01938 -0.14540 -0.08124 0.00715 -0.00719 4 2PY -0.03677 -0.02993 0.00643 0.10095 0.03016 5 2PZ -0.01437 -0.03085 -0.01758 -0.01872 -0.04833 6 3S -0.58757 1.82309 1.23457 0.06769 -0.30116 7 3PX -0.22952 1.09048 0.48710 -0.06855 -0.19692 8 3PY 0.24781 0.85200 0.67236 -0.29168 -0.08664 9 3PZ -0.11415 1.25691 0.61073 -0.08970 -0.08355 10 4XX -0.04481 0.24400 0.08634 -0.01737 -0.17757 11 4YY 0.03283 -0.01246 0.00086 -0.09011 -0.00037 12 4ZZ 0.04293 -0.20709 -0.08507 0.12008 0.20264 13 4XY 0.07914 0.01585 -0.01734 -0.12183 -0.03193 14 4XZ 0.03922 -0.06683 -0.03822 -0.04705 -0.02542 15 4YZ 0.04077 0.09575 0.05269 0.01506 0.00589 16 2 C 1S -0.06585 -0.00882 -0.02090 -0.00381 -0.00652 17 2S -0.86167 -0.21245 -0.24309 0.00559 -0.14041 18 2PX -0.12202 -0.04604 -0.02963 0.01773 0.00291 19 2PY 0.03379 -0.05600 -0.01735 0.01728 -0.04929 20 2PZ 0.06056 0.11514 0.03249 0.09031 -0.03226 21 3S 2.89507 -0.70241 0.02447 0.21473 0.44593 22 3PX 0.56280 0.18105 0.19361 0.07326 0.04812 23 3PY -0.24602 -0.40140 -0.29771 0.31255 0.55993 24 3PZ 0.09328 -0.11825 -0.17433 0.12342 -0.11898 25 4XX 0.01447 -0.21302 -0.09796 0.05660 0.09130 26 4YY -0.05874 0.01235 -0.03551 -0.02378 -0.08408 27 4ZZ -0.01455 0.20036 0.09827 -0.01153 0.00684 28 4XY -0.13096 0.18247 0.08486 -0.04371 -0.02074 29 4XZ -0.08633 -0.04653 0.01109 -0.09260 -0.04596 30 4YZ 0.10397 -0.21167 -0.09620 -0.16255 0.01206 31 3 C 1S -0.06584 0.00887 0.02091 -0.00381 -0.00654 32 2S -0.86141 0.21316 0.24328 0.00562 -0.14056 33 2PX -0.12195 0.04612 0.02964 0.01771 0.00296 34 2PY -0.03390 -0.05602 -0.01737 -0.01735 0.04924 35 2PZ 0.06050 -0.11514 -0.03248 0.09036 -0.03215 36 3S 2.89472 0.70006 -0.02509 0.21420 0.44724 37 3PX 0.56273 -0.18153 -0.19379 0.07350 0.04838 38 3PY 0.24678 -0.40106 -0.29758 -0.31203 -0.56009 39 3PZ 0.09278 0.11802 0.17421 0.12351 -0.11862 40 4XX 0.01475 0.21307 0.09801 0.05661 0.09139 41 4YY -0.05883 -0.01229 0.03551 -0.02388 -0.08409 42 4ZZ -0.01479 -0.20042 -0.09832 -0.01143 0.00683 43 4XY 0.13110 0.18227 0.08481 0.04361 0.02066 44 4XZ -0.08617 0.04662 -0.01103 -0.09256 -0.04614 45 4YZ -0.10424 -0.21153 -0.09614 0.16258 -0.01215 46 4 C 1S 0.00886 0.01621 0.01320 0.00181 0.00714 47 2S 0.08480 0.44144 0.29772 0.04309 0.01884 48 2PX -0.01925 0.14539 0.08123 0.00711 -0.00714 49 2PY 0.03670 -0.02996 0.00642 -0.10099 -0.03014 50 2PZ -0.01439 0.03088 0.01757 -0.01875 -0.04829 51 3S -0.58696 -1.82263 -1.23452 0.06918 -0.30099 52 3PX -0.22999 -1.09003 -0.48688 -0.06785 -0.19688 53 3PY -0.24844 0.85235 0.67246 0.29123 0.08671 54 3PZ -0.11441 -1.25658 -0.61051 -0.08894 -0.08356 55 4XX -0.04512 -0.24387 -0.08634 -0.01732 -0.17763 56 4YY 0.03290 0.01239 -0.00089 -0.09013 -0.00036 57 4ZZ 0.04317 0.20701 0.08510 0.12007 0.20271 58 4XY -0.07908 0.01589 -0.01732 0.12184 0.03194 59 4XZ 0.03925 0.06684 0.03821 -0.04709 -0.02549 60 4YZ -0.04070 0.09580 0.05271 -0.01509 -0.00589 61 5 H 1S -0.02222 0.27182 0.14165 -0.03431 -0.03780 62 2S 0.01968 0.52932 0.24172 -0.09418 -0.04104 63 6 H 1S -0.02227 -0.27174 -0.14159 -0.03417 -0.03778 64 2S 0.01957 -0.52925 -0.24165 -0.09393 -0.04106 65 7 C 1S 0.04040 0.01149 0.02962 0.00009 0.02804 66 2S 0.60441 0.17799 0.43686 -0.06977 0.23458 67 2PX -0.05272 -0.03000 -0.15246 0.05049 -0.06222 68 2PY -0.06547 0.02314 -0.05151 -0.06824 -0.02242 69 2PZ 0.00401 -0.03320 0.03689 -0.00786 0.05295 70 3S -1.95203 -0.16059 -1.51062 0.29615 -1.27091 71 3PX -0.02004 0.73269 0.44845 0.16606 -0.11009 72 3PY 0.80044 -0.35714 0.20483 0.04407 0.70105 73 3PZ -0.31277 0.42166 0.50454 0.12428 0.00408 74 4XX -0.13151 -0.09407 0.25050 0.00279 0.10734 75 4YY 0.01154 0.00610 0.00870 0.02810 -0.02759 76 4ZZ 0.14566 0.11788 -0.23973 -0.03007 -0.03006 77 4XY -0.13909 -0.06846 0.04777 0.04262 0.33929 78 4XZ -0.05062 0.04517 -0.06149 0.05939 -0.19650 79 4YZ 0.14718 0.01664 0.15471 0.04104 -0.13433 80 8 H 1S 0.16771 0.00451 0.34686 -0.04653 0.33494 81 2S 0.33038 0.10390 0.44361 0.02328 0.31072 82 9 C 1S 0.04040 -0.01153 -0.02963 0.00010 0.02806 83 2S 0.60419 -0.17845 -0.43707 -0.06981 0.23478 84 2PX -0.05266 0.03004 0.15245 0.05047 -0.06224 85 2PY 0.06552 0.02311 -0.05145 0.06827 0.02253 86 2PZ 0.00407 0.03321 -0.03688 -0.00788 0.05291 87 3S -1.95107 0.16217 1.51099 0.29654 -1.27169 88 3PX -0.02038 -0.73266 -0.44840 0.16643 -0.10987 89 3PY -0.80112 -0.35645 0.20484 -0.04451 -0.70153 90 3PZ -0.31332 -0.42153 -0.50434 0.12487 0.00450 91 4XX -0.13148 0.09413 -0.25045 0.00284 0.10741 92 4YY 0.01158 -0.00610 -0.00873 0.02811 -0.02766 93 4ZZ 0.14557 -0.11800 0.23970 -0.03010 -0.03001 94 4XY 0.13905 -0.06846 0.04768 -0.04266 -0.33934 95 4XZ -0.05060 -0.04509 0.06149 0.05934 -0.19667 96 4YZ -0.14716 0.01669 0.15472 -0.04106 0.13427 97 10 H 1S 0.16764 -0.00469 -0.34682 -0.04641 0.33517 98 2S 0.33026 -0.10417 -0.44357 0.02357 0.31119 99 11 H 1S -0.40059 -0.01162 0.04647 0.09532 0.09138 100 2S -0.42929 0.12558 0.12485 0.08822 0.24724 101 12 H 1S -0.40043 0.01185 -0.04640 0.09534 0.09148 102 2S -0.42908 -0.12547 -0.12483 0.08842 0.24729 103 13 C 1S 0.02591 0.00192 0.01448 0.01471 0.00473 104 2S 0.33614 0.04584 0.26295 0.19196 0.08354 105 2PX 0.02978 0.06848 0.04866 0.04067 0.00003 106 2PY 0.00503 -0.00559 0.01056 0.07047 -0.04914 107 2PZ 0.05336 -0.03427 -0.02593 -0.06391 -0.05713 108 3S -1.44917 -0.34835 -0.94776 -0.58023 -0.14231 109 3PX 0.02074 -0.41038 -0.21799 -0.11534 0.01453 110 3PY -0.48968 0.20969 0.30306 -0.12945 0.17269 111 3PZ 0.32274 0.20095 0.00165 0.24915 0.19644 112 4XX -0.03714 0.00066 -0.00063 -0.04790 0.08662 113 4YY 0.01472 -0.02183 -0.01094 0.20154 0.05124 114 4ZZ 0.03348 0.01296 0.01292 -0.13286 -0.14689 115 4XY -0.00065 0.05655 0.00547 0.04790 -0.05449 116 4XZ 0.12915 0.07509 0.04105 -0.07504 -0.04493 117 4YZ 0.21144 0.06630 0.06006 0.10748 -0.20462 118 14 H 1S 0.10229 0.11402 0.05490 0.01360 0.05463 119 2S 0.14289 0.01875 0.21781 0.17249 -0.08191 120 15 H 1S 0.13086 -0.04111 0.04351 0.00965 0.03409 121 2S 0.13295 -0.18524 -0.02274 -0.03765 -0.05561 122 16 C 1S 0.02593 -0.00195 -0.01448 0.01469 0.00464 123 2S 0.33643 -0.04610 -0.26297 0.19169 0.08233 124 2PX 0.02974 -0.06849 -0.04866 0.04068 0.00003 125 2PY -0.00506 -0.00565 0.01055 -0.07045 0.04921 126 2PZ 0.05335 0.03425 0.02590 -0.06388 -0.05704 127 3S -1.45067 0.34952 0.94803 -0.57955 -0.13793 128 3PX 0.02144 0.41019 0.21793 -0.11523 0.01434 129 3PY 0.48953 0.20951 0.30297 0.12947 -0.17197 130 3PZ 0.32311 -0.20136 -0.00170 0.24907 0.19591 131 4XX -0.03703 -0.00069 0.00058 -0.04789 0.08655 132 4YY 0.01481 0.02180 0.01096 0.20157 0.05120 133 4ZZ 0.03329 -0.01290 -0.01289 -0.13293 -0.14682 134 4XY 0.00071 0.05658 0.00545 -0.04787 0.05447 135 4XZ 0.12914 -0.07521 -0.04113 -0.07506 -0.04509 136 4YZ -0.21144 0.06641 0.06015 -0.10742 0.20478 137 17 H 1S 0.10231 -0.11413 -0.05489 0.01345 0.05434 138 2S 0.14278 -0.01867 -0.21782 0.17252 -0.08211 139 18 H 1S 0.13102 0.04097 -0.04353 0.00958 0.03375 140 2S 0.13314 0.18517 0.02270 -0.03769 -0.05592 141 19 O 1S -0.00354 -0.02179 0.00016 0.05705 -0.00353 142 2S -0.06711 -0.45273 0.05970 0.82005 0.01007 143 2PX 0.13682 0.07069 -0.01648 0.03088 0.04635 144 2PY -0.08831 0.05006 -0.02751 -0.07828 -0.15138 145 2PZ 0.12580 0.05564 -0.10644 -0.02427 0.07609 146 3S 0.23685 1.24067 -0.04580 -2.75067 0.08995 147 3PX -0.73383 -0.35952 0.25323 -0.19720 -0.55418 148 3PY 0.42538 -0.15287 -0.05188 0.89597 0.48373 149 3PZ -0.60164 -0.22862 0.24521 -0.12238 -0.58463 150 4XX 0.00869 -0.20360 0.27269 0.14540 0.00283 151 4YY -0.08096 -0.11498 -0.10895 0.38280 -0.10195 152 4ZZ 0.02453 0.01760 -0.14056 0.03622 0.11397 153 4XY 0.01823 -0.13343 0.15328 0.04180 -0.14759 154 4XZ -0.05819 -0.10990 -0.00995 0.24447 -0.08146 155 4YZ -0.08771 0.15779 -0.29331 -0.07008 -0.05603 156 20 O 1S -0.00354 0.02180 -0.00014 0.05704 -0.00353 157 2S -0.06709 0.45284 -0.05948 0.81994 0.01015 158 2PX 0.13681 -0.07078 0.01649 0.03087 0.04633 159 2PY 0.08827 0.04999 -0.02748 0.07829 0.15142 160 2PZ 0.12576 -0.05571 0.10642 -0.02425 0.07609 161 3S 0.23669 -1.24107 0.04500 -2.75014 0.08989 162 3PX -0.73369 0.36008 -0.25328 -0.19721 -0.55400 163 3PY -0.42514 -0.15263 -0.05213 -0.89583 -0.48360 164 3PZ -0.60152 0.22906 -0.24523 -0.12256 -0.58450 165 4XX 0.00876 0.20356 -0.27267 0.14544 0.00296 166 4YY -0.08101 0.11503 0.10914 0.38269 -0.10206 167 4ZZ 0.02452 -0.01755 0.14052 0.03620 0.11397 168 4XY -0.01820 -0.13345 0.15333 -0.04187 0.14758 169 4XZ -0.05819 0.10996 0.01008 0.24448 -0.08129 170 4YZ 0.08770 0.15774 -0.29332 0.07023 0.05609 171 21 C 1S -0.04133 0.00001 0.00000 -0.05846 -0.02176 172 2S -0.49555 0.00015 -0.00008 -0.84510 -0.20398 173 2PX 0.01203 -0.00001 -0.00001 -0.02730 -0.06454 174 2PY 0.00004 -0.01600 -0.08178 0.00004 0.00005 175 2PZ -0.09206 0.00004 -0.00003 -0.07450 -0.13688 176 3S 2.24359 -0.00071 0.00040 3.62918 1.59537 177 3PX -0.26798 0.00010 -0.00007 -0.60225 -0.20653 178 3PY 0.00009 0.03159 -0.23339 0.00014 0.00009 179 3PZ -0.11181 0.00000 -0.00010 -0.76147 0.11171 180 4XX 0.02132 -0.00001 -0.00003 -0.00184 -0.11157 181 4YY 0.05037 -0.00002 0.00003 0.14151 0.23103 182 4ZZ -0.03712 0.00002 0.00000 -0.11813 -0.09470 183 4XY -0.00004 0.03202 -0.10560 -0.00003 -0.00001 184 4XZ -0.01873 0.00004 -0.00001 0.19775 -0.22700 185 4YZ 0.00004 -0.04265 0.13029 0.00003 0.00003 186 22 H 1S -0.18729 0.00007 -0.00001 -0.12664 -0.17703 187 2S -0.33603 0.00010 -0.00003 -0.33256 -0.27287 188 23 H 1S -0.23759 0.00008 -0.00002 -0.28536 -0.09737 189 2S -0.17540 0.00004 -0.00003 -0.31584 -0.10224 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77089 1.79419 1.86001 1.87778 1 1 C 1S 0.01121 0.00161 0.00062 0.01332 0.01749 2 2S 0.12790 -0.04620 0.03934 -0.04278 0.13387 3 2PX -0.01439 0.02879 0.06885 -0.03678 0.04030 4 2PY 0.00455 -0.10434 -0.07965 -0.10485 0.01528 5 2PZ -0.01999 0.05754 0.12895 -0.06136 0.05684 6 3S -0.66110 0.03779 0.15153 -1.12886 -0.50261 7 3PX -0.42113 -0.01451 0.38247 -0.36612 -0.20986 8 3PY -0.18810 0.12040 0.49039 -0.44255 0.04652 9 3PZ -0.38477 -0.05050 0.43198 -0.50687 -0.15012 10 4XX -0.00176 -0.02479 0.17804 -0.03272 0.00842 11 4YY -0.01875 0.17841 -0.02463 -0.12601 0.01553 12 4ZZ -0.02495 -0.15693 -0.15852 0.13243 0.04056 13 4XY -0.03984 0.08698 0.00660 0.05160 0.00715 14 4XZ 0.11753 -0.10992 -0.22747 0.01528 -0.28995 15 4YZ 0.01840 0.01902 -0.20110 -0.00360 -0.00602 16 2 C 1S 0.02083 0.00893 0.01303 -0.01184 -0.00029 17 2S 0.21972 -0.15010 0.42500 0.02935 -0.08287 18 2PX -0.01567 -0.10627 0.05183 0.04976 -0.09431 19 2PY -0.08107 -0.01616 0.17805 0.05532 0.03127 20 2PZ -0.16315 -0.16008 0.07988 0.02012 -0.01121 21 3S -1.44471 0.16665 -1.04032 0.80936 0.31629 22 3PX -0.50910 0.19387 0.05030 -0.53067 0.05444 23 3PY -0.00395 0.12648 -1.23977 0.64399 0.40508 24 3PZ -0.64820 0.22930 -0.24859 0.03772 -0.19188 25 4XX -0.03789 0.00116 0.03394 0.00819 0.15842 26 4YY 0.00264 -0.04581 -0.07298 -0.12199 -0.12119 27 4ZZ -0.01895 0.08852 0.02364 0.11683 0.04443 28 4XY -0.13079 0.12444 0.15849 -0.36446 0.14583 29 4XZ 0.14287 0.03968 -0.01974 -0.33675 -0.15233 30 4YZ -0.03590 0.24410 -0.06017 -0.09692 -0.01498 31 3 C 1S -0.02082 0.00895 0.01306 0.01184 -0.00027 32 2S -0.21947 -0.15002 0.42533 -0.02969 -0.08270 33 2PX 0.01549 -0.10631 0.05178 -0.04968 -0.09435 34 2PY -0.08134 0.01628 -0.17801 0.05549 -0.03123 35 2PZ 0.16308 -0.16024 0.07976 -0.02021 -0.01128 36 3S 1.44364 0.16590 -1.04301 -0.80889 0.31471 37 3PX 0.50947 0.19337 0.05057 0.53080 0.05495 38 3PY -0.00201 -0.12674 1.24072 0.64343 -0.40429 39 3PZ 0.64801 0.22881 -0.24917 -0.03703 -0.19191 40 4XX 0.03787 0.00108 0.03388 -0.00855 0.15835 41 4YY -0.00260 -0.04570 -0.07293 0.12220 -0.12112 42 4ZZ 0.01896 0.08845 0.02358 -0.11676 0.04440 43 4XY -0.13110 -0.12424 -0.15875 -0.36423 -0.14621 44 4XZ -0.14278 0.03969 -0.01932 0.33698 -0.15195 45 4YZ -0.03612 -0.24405 0.06025 -0.09699 0.01482 46 4 C 1S -0.01122 0.00162 0.00062 -0.01334 0.01747 47 2S -0.12814 -0.04605 0.03929 0.04246 0.13393 48 2PX 0.01444 0.02878 0.06882 0.03661 0.04034 49 2PY 0.00484 0.10434 0.07952 -0.10489 -0.01546 50 2PZ 0.02013 0.05754 0.12894 0.06122 0.05691 51 3S 0.66163 0.03668 0.15279 1.12954 -0.50128 52 3PX 0.42180 -0.01511 0.38277 0.36609 -0.20941 53 3PY -0.18928 -0.11991 -0.49109 -0.44224 -0.04671 54 3PZ 0.38552 -0.05120 0.43258 0.50665 -0.14954 55 4XX 0.00201 -0.02479 0.17810 0.03257 0.00841 56 4YY 0.01891 0.17840 -0.02463 0.12611 0.01567 57 4ZZ 0.02453 -0.15697 -0.15860 -0.13248 0.04044 58 4XY -0.04002 -0.08691 -0.00652 0.05160 -0.00699 59 4XZ -0.11782 -0.10980 -0.22734 -0.01469 -0.28998 60 4YZ 0.01854 -0.01898 0.20115 -0.00361 0.00607 61 5 H 1S -0.12063 0.05688 0.39233 -0.13925 0.12559 62 2S -0.17637 0.00027 0.22478 -0.18618 -0.04276 63 6 H 1S 0.12112 0.05669 0.39244 0.13885 0.12574 64 2S 0.17683 -0.00003 0.22499 0.18602 -0.04262 65 7 C 1S -0.00438 0.00093 -0.01067 0.00721 0.01815 66 2S 0.02510 -0.01288 -0.11723 0.15393 0.34234 67 2PX -0.00486 -0.01377 -0.05844 -0.03458 0.09214 68 2PY 0.10173 -0.04666 -0.07247 0.00407 -0.02094 69 2PZ 0.09576 -0.03150 -0.02692 0.01802 0.19957 70 3S -0.55918 0.02122 -0.05551 -0.62416 -0.43737 71 3PX -0.66872 0.11356 0.00089 -0.02063 -0.01792 72 3PY -0.83862 0.08815 0.39910 -0.30300 0.01117 73 3PZ -0.98661 0.07822 0.28759 -0.09397 -0.18489 74 4XX 0.00615 0.01902 0.05973 0.01994 -0.08686 75 4YY 0.01857 0.02047 -0.03289 -0.00552 0.11508 76 4ZZ -0.08155 -0.05417 -0.03534 -0.03319 -0.06616 77 4XY -0.10625 0.07393 0.16397 -0.04420 -0.20445 78 4XZ 0.09141 0.07366 -0.11058 -0.00121 -0.13700 79 4YZ -0.02593 0.05059 0.00500 0.04269 -0.26332 80 8 H 1S -0.17732 -0.04766 0.09557 0.00909 0.26072 81 2S -0.60102 0.10223 0.21704 -0.01297 -0.08187 82 9 C 1S 0.00437 0.00094 -0.01068 -0.00722 0.01815 83 2S -0.02508 -0.01281 -0.11723 -0.15432 0.34199 84 2PX 0.00479 -0.01378 -0.05846 0.03453 0.09225 85 2PY 0.10181 0.04658 0.07233 0.00404 0.02090 86 2PZ -0.09579 -0.03141 -0.02685 -0.01819 0.19954 87 3S 0.55940 0.02045 -0.05576 0.62476 -0.43610 88 3PX 0.66891 0.11298 0.00032 0.02074 -0.01800 89 3PY -0.83880 -0.08736 -0.39872 -0.30281 -0.01150 90 3PZ 0.98653 0.07733 0.28689 0.09404 -0.18455 91 4XX -0.00620 0.01905 0.05969 -0.01985 -0.08683 92 4YY -0.01849 0.02050 -0.03283 0.00549 0.11499 93 4ZZ 0.08143 -0.05429 -0.03541 0.03316 -0.06603 94 4XY -0.10613 -0.07384 -0.16385 -0.04431 0.20443 95 4XZ -0.09129 0.07372 -0.11052 0.00142 -0.13705 96 4YZ -0.02611 -0.05057 -0.00495 0.04259 0.26344 97 10 H 1S 0.17716 -0.04778 0.09548 -0.00926 0.26072 98 2S 0.60108 0.10172 0.21662 0.01292 -0.08186 99 11 H 1S -0.13482 0.06212 -0.09438 -0.13472 0.14743 100 2S -0.17828 -0.00710 -0.38270 -0.15256 0.13365 101 12 H 1S 0.13452 0.06200 -0.09445 0.13472 0.14745 102 2S 0.17746 -0.00727 -0.38264 0.15268 0.13379 103 13 C 1S 0.12517 -0.00040 -0.00851 -0.00077 -0.00965 104 2S 1.56374 0.14078 -0.14236 -0.27124 -0.08527 105 2PX 0.02245 0.05757 0.02213 0.12185 0.03203 106 2PY 0.06201 -0.22717 0.09258 0.00460 -0.05461 107 2PZ -0.12563 0.09404 0.00634 0.05121 0.02301 108 3S -5.60504 -0.22193 0.62062 0.87222 0.29402 109 3PX -0.03132 -0.14680 -0.25702 -1.41125 -0.03019 110 3PY 0.91703 0.24858 -0.20224 -0.29284 0.22979 111 3PZ 0.81718 0.02732 -0.31838 -0.05388 0.08174 112 4XX 0.02084 0.10455 -0.10927 -0.23054 0.11886 113 4YY -0.02781 -0.30971 -0.03434 -0.03627 -0.07208 114 4ZZ 0.05508 0.19209 0.16318 0.28336 -0.03557 115 4XY -0.00588 -0.11450 0.01455 0.26249 0.02221 116 4XZ 0.08606 0.09071 0.10690 0.01462 -0.06953 117 4YZ 0.13270 -0.16752 0.36412 0.03452 -0.02343 118 14 H 1S 0.43473 0.00243 -0.03728 0.28164 -0.05719 119 2S 0.33048 0.06379 0.15437 0.34541 -0.13399 120 15 H 1S 0.40223 -0.04117 -0.08488 -0.20793 -0.09666 121 2S 0.24804 -0.03889 -0.04000 -0.39225 -0.06920 122 16 C 1S -0.12519 -0.00029 -0.00840 0.00079 -0.00965 123 2S -1.56392 0.14220 -0.14087 0.27152 -0.08489 124 2PX -0.02243 0.05763 0.02203 -0.12188 0.03187 125 2PY 0.06205 0.22710 -0.09267 0.00468 0.05458 126 2PZ 0.12579 0.09397 0.00626 -0.05123 0.02294 127 3S 5.60590 -0.22690 0.61480 -0.87316 0.29276 128 3PX 0.03085 -0.14706 -0.25563 1.41135 -0.02854 129 3PY 0.91732 -0.24953 0.20136 -0.29277 -0.23016 130 3PZ -0.81759 0.02796 -0.31767 0.05388 0.08188 131 4XX -0.02101 0.10453 -0.10902 0.23054 0.11907 132 4YY 0.02742 -0.30980 -0.03426 0.03635 -0.07206 133 4ZZ -0.05451 0.19224 0.16287 -0.28348 -0.03583 134 4XY -0.00571 0.11444 -0.01433 0.26266 -0.02198 135 4XZ -0.08587 0.09079 0.10715 -0.01468 -0.06963 136 4YZ 0.13237 0.16727 -0.36435 0.03501 0.02337 137 17 H 1S -0.43472 0.00287 -0.03719 -0.28149 -0.05748 138 2S -0.33038 0.06414 0.15435 -0.34536 -0.13445 139 18 H 1S -0.40238 -0.04082 -0.08432 0.20811 -0.09645 140 2S -0.24801 -0.03873 -0.03928 0.39226 -0.06873 141 19 O 1S 0.01605 0.02679 0.00078 0.00054 0.00939 142 2S 0.12762 0.43373 0.07296 -0.01538 0.12945 143 2PX 0.01719 0.01194 -0.05323 0.01837 0.00220 144 2PY 0.04212 -0.02621 -0.06275 0.00854 -0.03897 145 2PZ -0.02563 -0.01218 0.00890 -0.00866 0.05845 146 3S -0.74963 -1.41931 -0.10790 -0.04145 -0.41780 147 3PX 0.02006 -0.14219 -0.02442 0.00800 0.09697 148 3PY 0.13133 0.46519 0.19548 0.00521 0.16541 149 3PZ -0.02614 -0.09728 -0.15995 0.01432 -0.09800 150 4XX -0.00925 0.05154 -0.01733 0.02089 0.00730 151 4YY 0.16028 0.18224 -0.03400 -0.01700 0.08551 152 4ZZ -0.01572 0.03329 0.09926 -0.00429 0.00958 153 4XY 0.02336 0.06685 -0.12537 -0.00408 -0.02795 154 4XZ -0.13648 0.16416 0.01428 -0.05729 -0.07932 155 4YZ 0.05578 -0.10450 0.00211 0.01793 0.15679 156 20 O 1S -0.01604 0.02680 0.00080 -0.00055 0.00938 157 2S -0.12738 0.43379 0.07327 0.01526 0.12932 158 2PX -0.01724 0.01197 -0.05326 -0.01835 0.00225 159 2PY 0.04208 0.02616 0.06273 0.00846 0.03896 160 2PZ 0.02559 -0.01222 0.00891 0.00861 0.05847 161 3S 0.74890 -1.41991 -0.10891 0.04164 -0.41735 162 3PX -0.01990 -0.14217 -0.02434 -0.00796 0.09677 163 3PY 0.13124 -0.46526 -0.19565 0.00544 -0.16531 164 3PZ 0.02633 -0.09736 -0.16002 -0.01412 -0.09807 165 4XX 0.00922 0.05156 -0.01735 -0.02087 0.00727 166 4YY -0.16018 0.18233 -0.03373 0.01694 0.08553 167 4ZZ 0.01579 0.03328 0.09923 0.00424 0.00950 168 4XY 0.02325 -0.06690 0.12529 -0.00416 0.02797 169 4XZ 0.13666 0.16399 0.01426 0.05741 -0.07931 170 4YZ 0.05576 0.10450 -0.00220 0.01805 -0.15679 171 21 C 1S 0.00000 -0.02977 0.01145 0.00001 -0.03005 172 2S -0.00006 -0.45862 0.14942 0.00005 -0.28450 173 2PX 0.00003 0.02921 -0.09250 0.00002 0.07302 174 2PY 0.10022 -0.00003 -0.00006 0.01890 0.00001 175 2PZ 0.00001 -0.06274 -0.04586 0.00000 0.02807 176 3S 0.00011 1.87830 0.00931 -0.00042 0.93777 177 3PX -0.00007 -0.31837 0.12480 0.00018 -0.72108 178 3PY 0.19503 -0.00003 -0.00014 -0.01323 -0.00002 179 3PZ -0.00010 -0.47313 0.13215 -0.00002 0.04953 180 4XX 0.00003 0.03864 -0.15260 0.00000 0.15355 181 4YY 0.00002 0.15513 0.19580 0.00012 -0.39597 182 4ZZ -0.00005 -0.17949 -0.04509 -0.00012 0.27176 183 4XY -0.09815 0.00004 0.00004 -0.03609 -0.00006 184 4XZ 0.00003 0.05057 -0.12548 -0.00006 0.20778 185 4YZ 0.00609 0.00004 0.00006 0.06807 -0.00005 186 22 H 1S 0.00004 -0.00295 0.01395 0.00016 -0.36274 187 2S 0.00004 -0.09475 -0.09021 0.00004 -0.08653 188 23 H 1S -0.00003 -0.20712 0.07898 0.00000 -0.03280 189 2S 0.00002 -0.14017 -0.06810 -0.00001 0.20161 136 137 138 139 140 V V V V V Eigenvalues -- 1.88534 1.90842 1.93561 1.95824 1.97652 1 1 C 1S 0.00129 -0.01174 0.00808 -0.00055 0.00030 2 2S -0.06142 -0.33200 -0.05935 -0.08515 0.04750 3 2PX -0.03103 -0.04515 0.02097 -0.05784 0.01303 4 2PY -0.04200 -0.10028 -0.08215 0.17771 0.07810 5 2PZ -0.02365 0.00542 0.01655 -0.05956 0.00784 6 3S -0.13794 0.61199 -0.13705 0.17764 -0.20609 7 3PX -0.05612 0.25426 -0.13867 0.34552 0.05878 8 3PY -0.15304 0.10506 0.10861 -0.33969 -0.05109 9 3PZ -0.19341 0.21529 -0.02331 0.46800 0.09407 10 4XX 0.01903 -0.15564 -0.20995 -0.10444 0.10910 11 4YY -0.03072 0.21576 0.20241 0.01466 -0.12265 12 4ZZ -0.00115 -0.14541 0.00760 0.05823 -0.00006 13 4XY 0.03812 -0.03270 0.01406 -0.09668 -0.19698 14 4XZ 0.06259 0.12714 -0.14358 -0.11625 0.04779 15 4YZ 0.01233 -0.14869 -0.00701 -0.15039 -0.20396 16 2 C 1S -0.00093 0.00090 -0.00047 0.02239 0.00863 17 2S 0.06231 -0.07407 -0.00391 0.45071 -0.13981 18 2PX 0.02043 0.03816 -0.06482 0.04135 0.10342 19 2PY -0.06494 0.02102 0.06637 0.15543 -0.12418 20 2PZ -0.04864 -0.01931 0.02271 0.05147 0.06877 21 3S -0.27083 -0.14566 0.11401 -1.31314 -0.14861 22 3PX -0.18392 0.20345 0.21472 0.07898 -0.24013 23 3PY 0.21497 -0.34619 0.24204 0.16916 0.17912 24 3PZ -0.03384 0.25699 -0.17276 -0.13906 -0.15929 25 4XX -0.03811 -0.09742 0.18857 0.25766 -0.00297 26 4YY 0.10529 -0.03107 -0.08204 -0.40740 0.00000 27 4ZZ -0.08164 0.07863 -0.04251 0.09329 -0.03662 28 4XY -0.04944 0.01422 0.29704 0.13373 -0.06835 29 4XZ 0.01287 0.25152 -0.00993 0.11373 0.09546 30 4YZ -0.07507 0.04742 -0.10435 -0.15460 -0.06201 31 3 C 1S 0.00093 0.00088 -0.00047 -0.02240 0.00846 32 2S -0.06237 -0.07426 -0.00413 -0.45081 -0.14161 33 2PX -0.02047 0.03815 -0.06485 -0.04123 0.10322 34 2PY -0.06496 -0.02099 -0.06617 0.15553 0.12441 35 2PZ 0.04862 -0.01929 0.02253 -0.05140 0.06938 36 3S 0.27078 -0.14493 0.11414 1.31342 -0.14299 37 3PX 0.18412 0.20335 0.21442 -0.07924 -0.23889 38 3PY 0.21518 0.34598 -0.24164 0.16948 -0.17794 39 3PZ 0.03384 0.25687 -0.17249 0.13908 -0.16120 40 4XX 0.03809 -0.09739 0.18804 -0.25775 -0.00259 41 4YY -0.10524 -0.03094 -0.08162 0.40749 0.00135 42 4ZZ 0.08160 0.07848 -0.04240 -0.09338 -0.03819 43 4XY -0.04951 -0.01414 -0.29690 0.13418 0.06853 44 4XZ -0.01277 0.25132 -0.00999 -0.11375 0.09535 45 4YZ -0.07513 -0.04731 0.10396 -0.15453 0.06325 46 4 C 1S -0.00130 -0.01173 0.00808 0.00055 0.00031 47 2S 0.06125 -0.33209 -0.05913 0.08538 0.04625 48 2PX 0.03099 -0.04516 0.02109 0.05788 0.01264 49 2PY -0.04194 0.10042 0.08226 0.17752 -0.07738 50 2PZ 0.02363 0.00539 0.01667 0.05959 0.00746 51 3S 0.13820 0.61166 -0.13706 -0.17792 -0.20386 52 3PX 0.05619 0.25406 -0.13895 -0.34545 0.05860 53 3PY -0.15319 -0.10521 -0.10880 -0.33952 0.04845 54 3PZ 0.19352 0.21507 -0.02371 -0.46800 0.09406 55 4XX -0.01913 -0.15558 -0.20985 0.10480 0.10955 56 4YY 0.03081 0.21562 0.20245 -0.01498 -0.12322 57 4ZZ 0.00113 -0.14533 0.00749 -0.05823 0.00007 58 4XY 0.03810 0.03264 -0.01393 -0.09661 0.19607 59 4XZ -0.06250 0.12723 -0.14348 0.11625 0.04859 60 4YZ 0.01236 0.14873 0.00686 -0.15034 0.20388 61 5 H 1S -0.10295 0.10259 0.07332 0.19718 0.17407 62 2S -0.07095 0.01805 -0.02615 0.03625 0.02129 63 6 H 1S 0.10294 0.10248 0.07316 -0.19711 0.17338 64 2S 0.07099 0.01803 -0.02619 -0.03617 0.02172 65 7 C 1S -0.00834 0.01017 -0.00142 -0.01408 -0.00148 66 2S -0.12234 0.02875 0.13484 -0.13352 0.21093 67 2PX 0.01877 0.08771 -0.07046 0.06267 0.12021 68 2PY -0.18556 0.00132 -0.00900 0.04380 -0.02250 69 2PZ 0.02114 0.05417 -0.04892 -0.02413 0.07393 70 3S -0.22281 0.10131 -0.25664 0.61524 0.17482 71 3PX 0.07278 -0.01352 0.06513 0.08255 -0.17772 72 3PY -0.80629 -0.07291 -0.04009 -0.01404 -0.29262 73 3PZ -0.63149 0.06614 -0.25022 0.35392 -0.34263 74 4XX 0.00754 0.04182 -0.13789 -0.01650 -0.10743 75 4YY -0.04543 0.02474 0.08116 0.04654 0.10528 76 4ZZ 0.03299 -0.02749 0.00746 0.00816 -0.01190 77 4XY 0.27381 -0.03982 -0.00619 0.03157 0.09436 78 4XZ 0.17033 -0.18001 0.14904 -0.05900 -0.22134 79 4YZ 0.05624 -0.13139 0.22154 -0.02825 0.22518 80 8 H 1S -0.36617 0.12234 -0.22667 -0.01823 -0.25911 81 2S -0.35122 -0.04390 0.01600 0.05899 -0.19269 82 9 C 1S 0.00835 0.01018 -0.00142 0.01408 -0.00139 83 2S 0.12244 0.02919 0.13454 0.13343 0.21422 84 2PX -0.01877 0.08759 -0.07042 -0.06258 0.12010 85 2PY -0.18558 -0.00126 0.00907 0.04384 0.02212 86 2PZ -0.02118 0.05424 -0.04889 0.02421 0.07456 87 3S 0.22268 0.09919 -0.25596 -0.61516 0.16615 88 3PX -0.07281 -0.01368 0.06487 -0.08260 -0.17713 89 3PY -0.80634 0.07376 0.04023 -0.01421 0.29405 90 3PZ 0.63125 0.06513 -0.25067 -0.35362 -0.34486 91 4XX -0.00754 0.04176 -0.13777 0.01662 -0.10815 92 4YY 0.04542 0.02467 0.08119 -0.04660 0.10593 93 4ZZ -0.03297 -0.02745 0.00735 -0.00819 -0.01187 94 4XY 0.27387 0.03983 0.00608 0.03156 -0.09337 95 4XZ -0.17028 -0.17980 0.14911 0.05878 -0.22193 96 4YZ 0.05625 0.13135 -0.22152 -0.02802 -0.22529 97 10 H 1S 0.36613 0.12218 -0.22683 0.01853 -0.25838 98 2S 0.35119 -0.04419 0.01570 -0.05894 -0.19301 99 11 H 1S 0.00722 -0.00969 0.16404 -0.51612 0.04151 100 2S -0.15110 -0.14775 0.07186 -0.05859 0.06058 101 12 H 1S -0.00726 -0.00955 0.16450 0.51587 0.04340 102 2S 0.15100 -0.14776 0.07188 0.05845 0.06123 103 13 C 1S 0.03184 0.03099 0.00552 0.00094 -0.01535 104 2S 0.31296 -0.12493 -0.24113 -0.14929 -0.04512 105 2PX 0.02999 0.00920 -0.06670 -0.02873 -0.05584 106 2PY -0.00271 0.08247 0.11094 0.10592 -0.05530 107 2PZ -0.01176 0.02290 0.01425 0.08718 0.03099 108 3S -1.12387 -0.29520 0.19026 0.13736 0.32721 109 3PX -0.19271 -0.10194 -0.10142 0.52023 0.16802 110 3PY 0.21081 -0.29200 -0.05808 -0.60684 0.18088 111 3PZ 0.16974 -0.03773 0.05734 -0.36513 -0.12748 112 4XX -0.01102 -0.29051 -0.00258 -0.07564 0.10334 113 4YY -0.02386 0.32143 0.22704 -0.05298 -0.18748 114 4ZZ 0.03323 -0.02367 -0.18616 0.16051 0.08904 115 4XY -0.01942 -0.13197 -0.24616 -0.05104 -0.00597 116 4XZ 0.06175 0.21206 -0.09419 0.16619 -0.05303 117 4YZ -0.00767 -0.04110 0.01615 0.30079 -0.02989 118 14 H 1S 0.12395 0.25369 0.17356 -0.12599 -0.08074 119 2S 0.13141 -0.00171 -0.06385 0.03149 -0.07963 120 15 H 1S 0.09043 0.22361 -0.12151 0.12720 -0.08459 121 2S -0.01339 -0.03382 -0.02093 0.28869 0.07757 122 16 C 1S -0.03183 0.03103 0.00553 -0.00095 -0.01522 123 2S -0.31309 -0.12476 -0.24055 0.14962 -0.04559 124 2PX -0.03002 0.00931 -0.06667 0.02881 -0.05571 125 2PY -0.00277 -0.08243 -0.11086 0.10609 0.05555 126 2PZ 0.01177 0.02295 0.01399 -0.08719 0.03175 127 3S 1.12396 -0.29610 0.18900 -0.13752 0.32519 128 3PX 0.19262 -0.10265 -0.10219 -0.52025 0.16937 129 3PY 0.21096 0.29171 0.05731 -0.60702 -0.18284 130 3PZ -0.16979 -0.03764 0.05847 0.36511 -0.12932 131 4XX 0.01088 -0.29055 -0.00247 0.07560 0.10337 132 4YY 0.02404 0.32139 0.22714 0.05252 -0.18787 133 4ZZ -0.03326 -0.02359 -0.18642 -0.16004 0.08950 134 4XY -0.01925 0.13195 0.24596 -0.05121 0.00749 135 4XZ -0.06171 0.21226 -0.09449 -0.16619 -0.05221 136 4YZ -0.00762 0.04125 -0.01577 0.30068 0.03043 137 17 H 1S -0.12378 0.25395 0.17380 0.12582 -0.08079 138 2S -0.13147 -0.00145 -0.06383 -0.03136 -0.07965 139 18 H 1S -0.09039 0.22366 -0.12169 -0.12718 -0.08383 140 2S 0.01339 -0.03396 -0.02133 -0.28875 0.07789 141 19 O 1S -0.01508 0.01040 -0.01791 -0.01365 -0.01441 142 2S 0.01771 0.26971 -0.24354 0.03229 0.28771 143 2PX -0.00857 -0.05238 0.06135 0.03507 -0.05810 144 2PY -0.21165 -0.03264 0.02567 -0.07739 -0.09231 145 2PZ 0.05542 -0.00188 -0.07242 0.09214 -0.13670 146 3S 0.17660 -0.76108 0.83137 0.28163 -0.27488 147 3PX 0.05457 0.15206 -0.20864 -0.15319 -0.06858 148 3PY 0.29770 0.19171 -0.27840 0.07089 0.02725 149 3PZ -0.14134 -0.01412 0.20851 -0.18090 0.27714 150 4XX 0.07846 0.05577 -0.05240 -0.00805 -0.03676 151 4YY -0.44200 0.11111 -0.10653 -0.08115 0.07360 152 4ZZ 0.29936 -0.01677 0.01173 0.03817 0.05491 153 4XY -0.24524 -0.00652 0.11411 0.05707 0.15843 154 4XZ 0.17122 -0.00821 -0.07730 0.04333 -0.21486 155 4YZ -0.12702 0.06817 -0.13198 0.02416 -0.12451 156 20 O 1S 0.01508 0.01041 -0.01791 0.01368 -0.01447 157 2S -0.01770 0.27002 -0.24380 -0.03194 0.28986 158 2PX 0.00857 -0.05246 0.06139 -0.03515 -0.05734 159 2PY -0.21165 0.03273 -0.02569 -0.07732 0.09348 160 2PZ -0.05547 -0.00190 -0.07251 -0.09207 -0.13567 161 3S -0.17660 -0.76207 0.83169 -0.28275 -0.27874 162 3PX -0.05458 0.15241 -0.20873 0.15339 -0.06852 163 3PY 0.29770 -0.19200 0.27843 0.07042 -0.02866 164 3PZ 0.14142 -0.01409 0.20866 0.18061 0.27610 165 4XX -0.07847 0.05582 -0.05238 0.00811 -0.03644 166 4YY 0.44207 0.11112 -0.10669 0.08128 0.07370 167 4ZZ -0.29941 -0.01668 0.01180 -0.03814 0.05524 168 4XY -0.24525 0.00659 -0.11393 0.05722 -0.15981 169 4XZ -0.17127 -0.00813 -0.07743 -0.04325 -0.21512 170 4YZ -0.12687 -0.06808 0.13197 0.02406 0.12346 171 21 C 1S 0.00000 -0.01995 0.01313 -0.00001 -0.02276 172 2S -0.00005 -0.21817 0.13210 -0.00013 -0.06183 173 2PX 0.00002 0.01870 0.04900 -0.00002 -0.00807 174 2PY -0.04620 -0.00001 0.00006 0.10073 -0.00104 175 2PZ 0.00000 -0.00155 -0.00198 0.00000 -0.03359 176 3S 0.00008 0.83136 -0.80851 0.00067 0.47140 177 3PX -0.00005 -0.40623 0.51732 -0.00036 0.37573 178 3PY -0.19169 0.00002 0.00001 -0.04589 0.00061 179 3PZ -0.00004 -0.04819 -0.11543 0.00005 -0.39550 180 4XX 0.00003 0.08994 0.10175 -0.00004 0.28099 181 4YY -0.00005 -0.16363 -0.00987 -0.00001 -0.30432 182 4ZZ 0.00003 0.09569 -0.09591 0.00007 0.02628 183 4XY 0.05571 0.00002 0.00007 0.16918 -0.00136 184 4XZ 0.00001 0.10489 -0.11037 0.00009 -0.07872 185 4YZ 0.10776 -0.00005 0.00004 0.09147 -0.00148 186 22 H 1S -0.00002 -0.16464 0.21636 -0.00013 0.02266 187 2S 0.00001 -0.10733 0.17346 -0.00014 0.12475 188 23 H 1S -0.00002 -0.05472 -0.13271 0.00006 -0.38091 189 2S 0.00002 0.06044 -0.06758 0.00004 -0.19195 141 142 143 144 145 V V V V V Eigenvalues -- 1.97838 1.98101 2.00054 2.01937 2.04160 1 1 C 1S 0.00030 0.00209 0.01314 -0.00284 0.01247 2 2S -0.16836 -0.20901 0.04749 -0.06075 0.08286 3 2PX -0.04708 -0.07233 -0.00703 -0.02303 0.00575 4 2PY -0.09987 -0.07485 0.11710 0.01895 0.06560 5 2PZ -0.04779 -0.07082 0.05063 0.02864 0.03878 6 3S 0.34212 0.16112 -0.65756 0.06140 -0.45327 7 3PX -0.01797 -0.05741 -0.13786 0.11163 -0.18132 8 3PY 0.37262 0.35367 -0.05285 0.05202 -0.10240 9 3PZ 0.00224 -0.00182 -0.09393 0.08027 -0.20335 10 4XX 0.05243 0.02196 0.08289 0.06096 0.03497 11 4YY -0.05993 -0.07518 -0.10621 -0.08431 -0.02090 12 4ZZ 0.01076 0.04638 0.05033 0.04575 0.01063 13 4XY 0.10835 0.11631 -0.24342 -0.02822 -0.08004 14 4XZ 0.10180 0.07863 -0.08651 0.00268 -0.14117 15 4YZ 0.01516 -0.05122 -0.32325 -0.08100 -0.12308 16 2 C 1S -0.02234 -0.02588 -0.01441 -0.00222 -0.00016 17 2S -0.24388 -0.16050 -0.71185 0.00312 -0.31267 18 2PX -0.02979 0.00249 0.05452 0.04534 -0.01670 19 2PY -0.04194 0.00824 -0.15628 -0.01485 -0.08942 20 2PZ 0.06768 0.13065 0.08246 0.04350 -0.02943 21 3S 0.71120 0.76849 1.44815 -0.11384 0.58129 22 3PX 0.14715 0.12372 -0.01445 -0.00469 -0.12304 23 3PY -0.17750 0.01927 0.63539 -0.17892 0.64197 24 3PZ -0.23545 -0.47739 -0.12623 -0.17878 0.01685 25 4XX 0.02463 0.15909 0.02126 -0.03446 0.00176 26 4YY 0.19629 0.07318 -0.15631 0.05914 -0.07031 27 4ZZ -0.20064 -0.23523 0.14225 -0.05463 0.11677 28 4XY -0.03921 0.02465 -0.10299 0.07687 0.00347 29 4XZ -0.01616 -0.02107 0.03524 0.07355 -0.00928 30 4YZ -0.14691 -0.26568 -0.05065 -0.06670 -0.00900 31 3 C 1S 0.02241 0.02589 -0.01446 -0.00220 -0.00017 32 2S 0.24222 0.15976 -0.71214 0.00319 -0.31270 33 2PX 0.03064 -0.00233 0.05457 0.04534 -0.01667 34 2PY -0.04080 0.00857 0.15624 0.01483 0.08941 35 2PZ -0.06714 -0.13060 0.08273 0.04344 -0.02935 36 3S -0.71145 -0.76780 1.44945 -0.11406 0.58147 37 3PX -0.14911 -0.12405 -0.01440 -0.00480 -0.12294 38 3PY -0.17935 0.01870 -0.63500 0.17858 -0.64166 39 3PZ 0.23430 0.47756 -0.12727 -0.17856 0.01659 40 4XX -0.02475 -0.15924 0.02147 -0.03449 0.00181 41 4YY -0.19636 -0.07323 -0.15612 0.05898 -0.07020 42 4ZZ 0.20052 0.23536 0.14183 -0.05443 0.11662 43 4XY -0.03850 0.02502 0.10303 -0.07689 -0.00353 44 4XZ 0.01691 0.02120 0.03521 0.07354 -0.00926 45 4YZ -0.14657 -0.26577 0.05108 0.06659 0.00908 46 4 C 1S -0.00029 -0.00208 0.01314 -0.00284 0.01247 47 2S 0.16879 0.20911 0.04694 -0.06053 0.08271 48 2PX 0.04718 0.07234 -0.00721 -0.02298 0.00571 49 2PY -0.10058 -0.07507 -0.11691 -0.01904 -0.06556 50 2PZ 0.04790 0.07089 0.05045 0.02869 0.03874 51 3S -0.34408 -0.16154 -0.65651 0.06063 -0.45268 52 3PX 0.01844 0.05758 -0.13778 0.11144 -0.18117 53 3PY 0.37312 0.35387 0.05181 -0.05158 0.10215 54 3PZ -0.00153 0.00191 -0.09368 0.08003 -0.20315 55 4XX -0.05143 -0.02163 0.08301 0.06096 0.03499 56 4YY 0.05886 0.07491 -0.10654 -0.08428 -0.02097 57 4ZZ -0.01078 -0.04647 0.05054 0.04570 0.01070 58 4XY 0.11012 0.11677 0.24317 0.02829 0.07998 59 4XZ -0.10146 -0.07860 -0.08624 0.00261 -0.14110 60 4YZ 0.01707 -0.05065 0.32328 0.08099 0.12311 61 5 H 1S -0.09497 -0.05798 0.30286 0.06114 0.12987 62 2S 0.06166 0.04391 -0.07940 0.02745 -0.10687 63 6 H 1S 0.09658 0.05843 0.30273 0.06121 0.12984 64 2S -0.06158 -0.04396 -0.07920 0.02732 -0.10678 65 7 C 1S 0.01324 0.01663 0.00847 0.00491 0.00220 66 2S 0.43806 0.27170 -0.04443 0.16478 0.30814 67 2PX -0.00898 -0.12696 -0.12059 -0.04870 -0.03441 68 2PY 0.04907 -0.03950 -0.09398 0.20063 0.19568 69 2PZ 0.08676 -0.02059 -0.04856 0.05660 -0.01685 70 3S -1.16064 -1.15448 -0.52408 -0.20942 -0.08198 71 3PX 0.05044 0.25864 0.27712 0.15646 0.01623 72 3PY -0.20679 0.00819 0.39404 -0.09560 -0.43809 73 3PZ -0.30911 -0.16949 0.07150 0.09142 -0.23716 74 4XX -0.08940 -0.08102 -0.09502 0.33024 0.02772 75 4YY 0.07888 -0.05453 0.18172 -0.35599 -0.29935 76 4ZZ 0.00897 0.07435 -0.14915 0.05701 0.28470 77 4XY -0.12857 -0.00521 -0.07231 -0.12476 0.02136 78 4XZ -0.08534 0.09648 0.23364 0.06510 0.17927 79 4YZ 0.02072 0.02352 -0.11076 -0.25490 0.18325 80 8 H 1S 0.09471 0.07571 0.16447 0.28148 -0.27926 81 2S -0.05069 0.07066 0.21017 -0.03570 -0.09321 82 9 C 1S -0.01325 -0.01664 0.00851 0.00491 0.00220 83 2S -0.43677 -0.27188 -0.04374 0.16468 0.30814 84 2PX 0.00979 0.12697 -0.12071 -0.04869 -0.03443 85 2PY 0.04938 -0.03941 0.09399 -0.20063 -0.19566 86 2PZ -0.08627 0.02055 -0.04849 0.05653 -0.01691 87 3S 1.16191 1.15483 -0.52621 -0.20954 -0.08175 88 3PX -0.05163 -0.25864 0.27754 0.15624 0.01651 89 3PY -0.20495 0.00817 -0.39403 0.09593 0.43784 90 3PZ 0.30671 0.16959 0.07127 0.09130 -0.23692 91 4XX 0.08847 0.08093 -0.09517 0.33029 0.02770 92 4YY -0.07787 0.05467 0.18170 -0.35610 -0.29931 93 4ZZ -0.00919 -0.07442 -0.14902 0.05706 0.28469 94 4XY -0.12931 -0.00530 0.07242 0.12471 -0.02140 95 4XZ 0.08381 -0.09649 0.23358 0.06520 0.17923 96 4YZ 0.01914 0.02353 0.11076 0.25482 -0.18337 97 10 H 1S -0.09652 -0.07578 0.16473 0.28138 -0.27921 98 2S 0.04941 -0.07063 0.21030 -0.03579 -0.09311 99 11 H 1S 0.26719 0.11427 0.07283 -0.05698 0.14400 100 2S 0.08944 0.06286 0.06729 -0.07643 0.16280 101 12 H 1S -0.26680 -0.11420 0.07322 -0.05722 0.14415 102 2S -0.08891 -0.06279 0.06749 -0.07653 0.16293 103 13 C 1S 0.01810 0.02102 0.01873 -0.00579 0.00655 104 2S -0.03485 -0.17856 0.10136 -0.02134 -0.13095 105 2PX 0.01991 0.00586 0.00914 -0.03796 0.01764 106 2PY -0.03406 -0.02577 -0.06329 0.02082 -0.02107 107 2PZ 0.08638 0.14536 0.05686 -0.00169 0.07398 108 3S -0.33436 -0.09299 -0.61323 0.16369 -0.07762 109 3PX 0.13498 0.39242 0.03444 -0.06048 0.12346 110 3PY 0.28756 0.07649 0.01299 -0.01467 0.08603 111 3PZ -0.17811 -0.39854 0.17312 -0.07529 0.00382 112 4XX 0.01365 -0.06816 -0.03371 0.02152 -0.05647 113 4YY -0.05038 -0.06903 -0.00790 -0.03813 0.05096 114 4ZZ 0.04496 0.16871 0.06957 0.01609 0.03155 115 4XY -0.18417 -0.21446 -0.05176 -0.10348 0.03719 116 4XZ 0.09369 0.20571 0.01138 -0.03184 0.00571 117 4YZ -0.08449 0.00991 -0.10399 0.04272 -0.13139 118 14 H 1S 0.00087 -0.01225 0.10611 0.03097 0.01853 119 2S 0.01050 -0.11445 0.02933 0.04756 -0.10339 120 15 H 1S 0.08676 0.16863 0.05724 -0.08964 0.07390 121 2S 0.02248 0.12248 0.03638 0.02516 0.02160 122 16 C 1S -0.01819 -0.02100 0.01877 -0.00580 0.00656 123 2S 0.03453 0.17859 0.10101 -0.02118 -0.13109 124 2PX -0.02030 -0.00585 0.00920 -0.03797 0.01764 125 2PY -0.03358 -0.02564 0.06334 -0.02086 0.02109 126 2PZ -0.08608 -0.14526 0.05715 -0.00180 0.07408 127 3S 0.33626 0.09241 -0.61363 0.16375 -0.07760 128 3PX -0.13368 -0.39231 0.03477 -0.06074 0.12381 129 3PY 0.28620 0.07642 -0.01328 0.01489 -0.08620 130 3PZ 0.17723 0.39854 0.17253 -0.07501 0.00351 131 4XX -0.01313 0.06780 -0.03384 0.02150 -0.05648 132 4YY 0.04905 0.06897 -0.00807 -0.03807 0.05088 133 4ZZ -0.04408 -0.16825 0.06993 0.01604 0.03165 134 4XY -0.18412 -0.21444 0.05215 0.10333 -0.03705 135 4XZ -0.09399 -0.20563 0.01172 -0.03190 0.00577 136 4YZ -0.08406 0.01013 0.10401 -0.04277 0.13143 137 17 H 1S -0.00131 0.01242 0.10618 0.03101 0.01850 138 2S -0.01108 0.11450 0.02928 0.04764 -0.10354 139 18 H 1S -0.08720 -0.16841 0.05746 -0.08970 0.07397 140 2S -0.02187 -0.12243 0.03648 0.02510 0.02171 141 19 O 1S -0.00905 0.01999 -0.00314 0.02232 0.00281 142 2S 0.28805 0.06891 -0.39962 0.05191 0.17517 143 2PX 0.11769 -0.16888 0.06288 0.24742 0.05483 144 2PY -0.16581 0.14820 0.06934 -0.00235 -0.03525 145 2PZ 0.14119 -0.09045 0.01792 0.08266 0.12265 146 3S -0.50511 -0.47942 0.83475 -0.45838 -0.38188 147 3PX -0.01645 0.37174 -0.07086 -0.42618 -0.07621 148 3PY 0.19406 -0.08815 -0.17946 0.20334 0.08831 149 3PZ -0.14148 0.15455 0.01036 -0.01446 -0.29302 150 4XX 0.05284 -0.08549 0.01654 -0.09488 0.10442 151 4YY 0.00554 0.19266 -0.13291 -0.01320 0.09061 152 4ZZ 0.04000 -0.03397 -0.04853 0.18365 -0.14711 153 4XY 0.19237 -0.03967 -0.06295 0.26877 -0.02653 154 4XZ -0.04051 0.11386 0.08630 0.02820 -0.01750 155 4YZ 0.14726 -0.09463 -0.06436 -0.06528 0.22759 156 20 O 1S 0.00894 -0.01999 -0.00314 0.02233 0.00281 157 2S -0.28628 -0.06886 -0.39935 0.05194 0.17507 158 2PX -0.11819 0.16877 0.06287 0.24741 0.05479 159 2PY -0.16517 0.14818 -0.06934 0.00236 0.03516 160 2PZ -0.14223 0.09045 0.01797 0.08263 0.12265 161 3S 0.50388 0.47934 0.83407 -0.45849 -0.38163 162 3PX 0.01619 -0.37149 -0.07060 -0.42618 -0.07617 163 3PY 0.19407 -0.08809 0.17943 -0.20344 -0.08811 164 3PZ 0.14355 -0.15457 0.01041 -0.01448 -0.29304 165 4XX -0.05304 0.08559 0.01653 -0.09486 0.10435 166 4YY -0.00514 -0.19260 -0.13278 -0.01327 0.09072 167 4ZZ -0.03967 0.03381 -0.04854 0.18371 -0.14721 168 4XY 0.19143 -0.03949 0.06275 -0.26871 0.02654 169 4XZ 0.03908 -0.11385 0.08636 0.02813 -0.01747 170 4YZ 0.14815 -0.09474 0.06428 0.06527 -0.22753 171 21 C 1S -0.00006 0.00000 0.03155 -0.02234 -0.03147 172 2S -0.00018 0.00001 0.08924 0.02839 -0.02702 173 2PX 0.00001 0.00000 0.09464 -0.04565 -0.12537 174 2PY 0.29435 -0.17855 -0.00006 0.00002 0.00004 175 2PZ -0.00003 0.00001 0.03844 -0.15602 -0.01715 176 3S 0.00106 -0.00014 -0.97399 0.82026 0.86618 177 3PX 0.00124 -0.00014 0.03282 0.54405 -0.39813 178 3PY -0.16735 0.13989 0.00003 0.00003 -0.00006 179 3PZ -0.00127 0.00015 0.15120 -0.47363 0.46208 180 4XX 0.00090 -0.00008 -0.04339 0.31224 -0.24921 181 4YY -0.00108 0.00008 0.15806 -0.06856 -0.06597 182 4ZZ 0.00017 -0.00002 -0.12891 -0.19937 0.34014 183 4XY 0.39321 -0.32304 -0.00007 0.00004 0.00007 184 4XZ -0.00016 -0.00001 0.11001 -0.11670 -0.35836 185 4YZ 0.41268 -0.30114 -0.00005 0.00004 -0.00001 186 22 H 1S 0.00013 -0.00005 0.21910 0.19792 -0.60092 187 2S 0.00045 -0.00004 0.00903 0.03181 -0.13659 188 23 H 1S -0.00116 0.00012 0.16960 -0.50498 0.10668 189 2S -0.00058 0.00006 0.13289 -0.24570 0.04497 146 147 148 149 150 V V V V V Eigenvalues -- 2.08890 2.12023 2.14082 2.16021 2.23012 1 1 C 1S -0.02419 0.00766 0.00694 0.00306 -0.00496 2 2S -0.50734 0.37216 -0.10816 0.03801 0.03609 3 2PX -0.05221 0.14157 -0.00797 0.00351 -0.00809 4 2PY -0.16457 0.05260 -0.06211 0.02745 0.07313 5 2PZ -0.06287 0.11548 -0.02163 0.00765 -0.03318 6 3S 0.61272 -0.94809 -0.35081 -0.08759 -0.28753 7 3PX 0.36085 -0.37275 -0.04531 -0.05120 0.09277 8 3PY 0.22645 -0.32689 0.19151 -0.08936 -0.22248 9 3PZ 0.36910 -0.32233 -0.14608 0.00186 -0.13513 10 4XX -0.07835 0.04202 0.05237 -0.01359 0.09962 11 4YY 0.24079 0.11404 0.18202 -0.03683 0.03297 12 4ZZ -0.22865 -0.11386 -0.25473 0.06712 -0.18378 13 4XY -0.17195 0.08373 -0.04910 -0.05173 0.09621 14 4XZ 0.21383 -0.18804 -0.15466 0.01408 0.06074 15 4YZ -0.07716 -0.08034 0.00165 -0.06113 -0.18872 16 2 C 1S -0.00634 -0.00564 -0.00624 0.00599 0.00036 17 2S -0.02755 -0.18559 0.02829 -0.13031 -0.16855 18 2PX 0.11302 -0.10393 0.02678 -0.00507 0.01193 19 2PY 0.01539 0.04339 0.03270 -0.07841 -0.03851 20 2PZ 0.21723 -0.01091 0.02861 -0.00454 -0.02008 21 3S -0.13280 0.69319 0.20512 -0.00821 0.26063 22 3PX 0.16412 0.42034 -0.44417 0.05203 -0.04402 23 3PY -0.18432 0.14824 0.35802 0.25383 0.29814 24 3PZ -0.09362 -0.06926 0.07519 -0.06426 0.18481 25 4XX 0.19730 0.22889 0.08155 0.02948 0.14378 26 4YY -0.02407 -0.09736 -0.17622 0.06589 -0.14406 27 4ZZ -0.20300 -0.06116 0.12686 -0.07177 0.00853 28 4XY 0.04161 0.27302 -0.16235 0.11529 -0.06997 29 4XZ 0.10175 -0.19419 -0.08325 0.06188 0.02307 30 4YZ -0.09039 0.06873 0.09289 -0.05988 0.00263 31 3 C 1S -0.00632 0.00566 -0.00621 0.00599 -0.00035 32 2S -0.02709 0.18585 0.02886 -0.13022 0.16857 33 2PX 0.11311 0.10395 0.02680 -0.00504 -0.01196 34 2PY -0.01551 0.04338 -0.03282 0.07840 -0.03848 35 2PZ 0.21729 0.01085 0.02863 -0.00450 0.02004 36 3S -0.13407 -0.69419 0.20331 -0.00856 -0.26082 37 3PX 0.16397 -0.42057 -0.44381 0.05201 0.04417 38 3PY 0.18494 0.14847 -0.35664 -0.25367 0.29824 39 3PZ -0.09346 0.06944 0.07509 -0.06427 -0.18479 40 4XX 0.19717 -0.22896 0.08152 0.02947 -0.14378 41 4YY -0.02410 0.09729 -0.17598 0.06587 0.14418 42 4ZZ -0.20290 0.06131 0.12666 -0.07175 -0.00866 43 4XY -0.04154 0.27311 0.16204 -0.11526 -0.06999 44 4XZ 0.10180 0.19426 -0.08327 0.06189 -0.02304 45 4YZ 0.09039 0.06866 -0.09300 0.05992 0.00265 46 4 C 1S -0.02420 -0.00767 0.00693 0.00305 0.00496 47 2S -0.50752 -0.37218 -0.10823 0.03796 -0.03595 48 2PX -0.05221 -0.14156 -0.00785 0.00349 0.00813 49 2PY 0.16458 0.05265 0.06215 -0.02745 0.07306 50 2PZ -0.06287 -0.11547 -0.02157 0.00764 0.03321 51 3S 0.61398 0.94840 -0.34881 -0.08732 0.28760 52 3PX 0.36131 0.37281 -0.04479 -0.05101 -0.09283 53 3PY -0.22688 -0.32693 -0.19210 0.08935 -0.22235 54 3PZ 0.36953 0.32233 -0.14524 0.00200 0.13507 55 4XX -0.07828 -0.04202 0.05225 -0.01351 -0.09953 56 4YY 0.24069 -0.11405 0.18208 -0.03687 -0.03309 57 4ZZ -0.22863 0.11385 -0.25458 0.06708 0.18381 58 4XY 0.17206 0.08364 0.04905 0.05175 0.09623 59 4XZ 0.21390 0.18809 -0.15473 0.01411 -0.06074 60 4YZ 0.07716 -0.08042 -0.00156 0.06111 -0.18878 61 5 H 1S 0.09188 0.09756 0.14126 0.02327 0.04703 62 2S 0.12192 -0.14752 -0.03604 -0.01540 -0.05371 63 6 H 1S 0.09191 -0.09763 0.14131 0.02330 -0.04710 64 2S 0.12206 0.14753 -0.03576 -0.01536 0.05368 65 7 C 1S 0.00262 0.00049 0.00371 0.02931 0.00926 66 2S 0.03006 0.33163 0.22717 0.49910 0.01172 67 2PX -0.07179 -0.14976 -0.01853 0.01350 -0.02888 68 2PY -0.00542 0.00773 0.11556 0.20720 -0.07010 69 2PZ -0.04591 0.02248 0.03370 0.07229 -0.00189 70 3S -0.18347 -1.23135 -0.07222 -0.52684 -0.67302 71 3PX 0.23757 0.15628 -0.08330 -0.35567 -0.19315 72 3PY 0.15399 -0.12923 -0.30746 -0.47170 -0.42167 73 3PZ 0.20116 -0.63355 -0.20196 -0.40964 -0.26801 74 4XX 0.01382 -0.06099 0.04929 -0.15263 0.09902 75 4YY -0.04353 0.01533 -0.10314 -0.22272 -0.06342 76 4ZZ 0.02232 -0.09790 0.03648 0.42235 -0.03404 77 4XY -0.05163 -0.05826 0.05419 0.03065 -0.19498 78 4XZ 0.02505 0.41777 -0.01211 -0.16802 -0.07752 79 4YZ -0.04532 0.00706 0.01939 0.00813 0.34121 80 8 H 1S 0.09720 -0.04067 -0.07799 -0.13455 -0.14455 81 2S 0.15444 -0.04312 -0.09116 -0.18510 -0.08775 82 9 C 1S 0.00260 -0.00051 0.00369 0.02931 -0.00927 83 2S 0.02963 -0.33180 0.22697 0.49904 -0.01189 84 2PX -0.07170 0.14981 -0.01852 0.01354 0.02888 85 2PY 0.00541 0.00769 -0.11559 -0.20722 -0.07004 86 2PZ -0.04595 -0.02246 0.03368 0.07225 0.00185 87 3S -0.18170 1.23202 -0.07077 -0.52649 0.67316 88 3PX 0.23754 -0.15642 -0.08323 -0.35564 0.19316 89 3PY -0.15450 -0.12908 0.30681 0.47174 -0.42183 90 3PZ 0.20182 0.63362 -0.20143 -0.40947 0.26802 91 4XX 0.01392 0.06115 0.04930 -0.15264 -0.09901 92 4YY -0.04354 -0.01540 -0.10312 -0.22271 0.06337 93 4ZZ 0.02232 0.09782 0.03647 0.42237 0.03410 94 4XY 0.05157 -0.05825 -0.05420 -0.03067 -0.19499 95 4XZ 0.02492 -0.41790 -0.01218 -0.16810 0.07749 96 4YZ 0.04536 0.00709 -0.01937 -0.00820 0.34123 97 10 H 1S 0.09723 0.04066 -0.07792 -0.13456 0.14460 98 2S 0.15455 0.04298 -0.09102 -0.18509 0.08775 99 11 H 1S 0.01160 -0.04468 0.16786 0.02316 -0.12667 100 2S -0.10637 0.06173 0.14998 0.08958 -0.03823 101 12 H 1S 0.01161 0.04473 0.16810 0.02315 0.12660 102 2S -0.10628 -0.06169 0.15026 0.08961 0.03824 103 13 C 1S -0.00782 0.01015 0.01554 -0.01199 -0.00444 104 2S 0.42802 0.26072 -0.19531 -0.04677 -0.11278 105 2PX -0.01443 -0.00897 0.02598 -0.02386 -0.03454 106 2PY -0.12057 -0.03418 0.08265 -0.03308 0.02767 107 2PZ -0.09789 -0.05369 0.09484 0.00022 0.00950 108 3S -0.16633 -0.44312 -0.12581 0.24008 0.51283 109 3PX 0.06205 0.09140 0.57235 -0.00733 0.04642 110 3PY 0.21707 0.15912 -0.09745 0.15043 -0.11277 111 3PZ 0.33244 0.00006 -0.17820 0.01196 -0.03820 112 4XX 0.41129 -0.14033 0.15283 0.01583 0.12119 113 4YY -0.21640 0.07225 0.17038 -0.06555 -0.01470 114 4ZZ -0.24208 0.03001 -0.24564 0.02975 -0.07161 115 4XY 0.00432 0.13832 0.42622 -0.10209 -0.10172 116 4XZ 0.03475 -0.05556 0.17105 -0.01755 -0.12119 117 4YZ 0.15240 -0.13881 -0.07740 -0.04715 0.00660 118 14 H 1S -0.21128 0.04521 -0.40554 0.05405 -0.05603 119 2S -0.06027 0.05267 0.02616 -0.15334 -0.00841 120 15 H 1S -0.10243 0.12166 0.36350 -0.08138 -0.12642 121 2S -0.02388 -0.01785 0.17090 -0.01670 0.05199 122 16 C 1S -0.00784 -0.01015 0.01555 -0.01199 0.00443 123 2S 0.42775 -0.26099 -0.19529 -0.04681 0.11278 124 2PX -0.01442 0.00897 0.02601 -0.02387 0.03453 125 2PY 0.12061 -0.03427 -0.08261 0.03309 0.02767 126 2PZ -0.09779 0.05373 0.09494 0.00025 -0.00953 127 3S -0.16594 0.44342 -0.12681 0.24005 -0.51270 128 3PX 0.06186 -0.09128 0.57246 -0.00720 -0.04653 129 3PY -0.21694 0.15925 0.09723 -0.15049 -0.11282 130 3PZ 0.33239 -0.00033 -0.17845 0.01196 0.03817 131 4XX 0.41128 0.14015 0.15278 0.01584 -0.12118 132 4YY -0.21634 -0.07207 0.17037 -0.06556 0.01468 133 4ZZ -0.24212 -0.02997 -0.24560 0.02975 0.07161 134 4XY -0.00438 0.13824 -0.42646 0.10224 -0.10164 135 4XZ 0.03458 0.05561 0.17073 -0.01749 0.12128 136 4YZ -0.15238 -0.13879 0.07766 0.04714 0.00662 137 17 H 1S -0.21123 -0.04518 -0.40549 0.05407 0.05611 138 2S -0.06025 -0.05269 0.02625 -0.15345 0.00838 139 18 H 1S -0.10251 -0.12152 0.36361 -0.08136 0.12638 140 2S -0.02396 0.01790 0.17099 -0.01668 -0.05204 141 19 O 1S 0.00837 -0.00358 -0.00121 0.01026 0.00638 142 2S 0.02729 0.40730 -0.09741 -0.16432 0.09723 143 2PX 0.02095 -0.12333 0.01855 -0.10027 -0.04290 144 2PY -0.00426 -0.11676 0.03751 0.13016 -0.01730 145 2PZ 0.04382 -0.05933 -0.05915 -0.07371 0.06364 146 3S -0.26009 -0.82604 0.30500 0.11085 -0.36363 147 3PX 0.03721 0.33794 -0.15680 -0.05112 0.24589 148 3PY 0.11364 0.20457 -0.14627 -0.09945 0.13457 149 3PZ -0.12566 0.09418 0.17306 -0.12504 -0.17422 150 4XX 0.13463 0.00350 -0.09115 -0.21684 0.11200 151 4YY 0.02521 0.08758 -0.06105 0.01730 0.00468 152 4ZZ -0.12147 0.04416 0.11947 0.19806 -0.08556 153 4XY -0.09781 0.02215 0.15992 -0.00512 -0.29770 154 4XZ 0.04815 -0.06934 -0.03871 0.05671 0.05781 155 4YZ 0.09329 0.01357 -0.10207 -0.01147 0.24725 156 20 O 1S 0.00837 0.00358 -0.00122 0.01025 -0.00638 157 2S 0.02703 -0.40722 -0.09753 -0.16442 -0.09721 158 2PX 0.02101 0.12335 0.01857 -0.10023 0.04290 159 2PY 0.00422 -0.11675 -0.03753 -0.13015 -0.01727 160 2PZ 0.04382 0.05926 -0.05917 -0.07372 -0.06362 161 3S -0.25931 0.82588 0.30543 0.11111 0.36364 162 3PX 0.03692 -0.33793 -0.15693 -0.05125 -0.24582 163 3PY -0.11346 0.20462 0.14640 0.09951 0.13454 164 3PZ -0.12572 -0.09390 0.17310 -0.12505 0.17423 165 4XX 0.13464 -0.00354 -0.09113 -0.21687 -0.11198 166 4YY 0.02517 -0.08758 -0.06110 0.01727 -0.00476 167 4ZZ -0.12154 -0.04409 0.11946 0.19810 0.08560 168 4XY 0.09783 0.02203 -0.15996 0.00506 -0.29767 169 4XZ 0.04812 0.06928 -0.03878 0.05673 -0.05785 170 4YZ -0.09326 0.01362 0.10203 0.01146 0.24722 171 21 C 1S 0.00181 0.00000 -0.00352 -0.02379 0.00000 172 2S -0.06293 0.00009 0.11901 -0.54516 0.00002 173 2PX 0.01956 -0.00003 -0.08061 0.08807 0.00001 174 2PY 0.00002 0.09742 0.00002 0.00000 0.02688 175 2PZ 0.00598 -0.00001 -0.03119 0.05957 0.00001 176 3S 0.19879 -0.00014 -0.19511 0.89112 -0.00010 177 3PX -0.36928 0.00029 0.56846 -0.79418 -0.00001 178 3PY -0.00004 -0.07224 0.00005 0.00004 0.03456 179 3PZ 0.29273 -0.00015 -0.40681 -0.46874 0.00008 180 4XX -0.07063 0.00009 0.01243 -0.37006 0.00002 181 4YY 0.05359 -0.00007 0.04663 0.32823 -0.00011 182 4ZZ 0.04970 -0.00003 -0.10223 0.04594 0.00010 183 4XY 0.00000 0.05182 -0.00004 -0.00012 -0.49483 184 4XZ -0.07261 -0.00002 0.17971 0.59083 -0.00011 185 4YZ 0.00002 0.11398 0.00004 0.00007 0.43032 186 22 H 1S -0.18784 0.00010 0.31873 0.05123 -0.00004 187 2S -0.11894 0.00007 0.06770 0.04141 0.00001 188 23 H 1S 0.11011 -0.00012 -0.08772 0.37352 -0.00001 189 2S 0.14948 -0.00010 -0.26593 0.05182 0.00003 151 152 153 154 155 V V V V V Eigenvalues -- 2.25488 2.26202 2.27990 2.29193 2.30961 1 1 C 1S 0.00532 -0.02238 0.00025 0.01260 -0.02775 2 2S 0.29583 -0.28981 -0.03825 0.17020 -0.54357 3 2PX 0.06236 0.02085 -0.01866 -0.03324 -0.11282 4 2PY 0.06910 0.02377 -0.03760 -0.04658 0.05100 5 2PZ 0.07940 -0.02847 0.01432 0.04477 -0.11638 6 3S -0.32105 3.02071 -0.05332 -1.29025 2.45110 7 3PX -0.23198 0.88000 -0.07224 -0.80749 1.07143 8 3PY -0.03486 1.01089 0.01036 -0.62379 0.85811 9 3PZ -0.03612 1.37655 -0.03858 -0.43933 0.91858 10 4XX -0.14087 -0.20815 -0.13566 -0.32782 0.16179 11 4YY -0.15657 0.06723 0.10491 -0.06413 -0.03639 12 4ZZ 0.28966 0.20331 0.00967 0.34037 -0.12926 13 4XY 0.02781 0.01995 0.03288 -0.34214 0.02173 14 4XZ -0.10417 0.02015 -0.02588 -0.00218 0.17984 15 4YZ -0.08144 -0.06058 -0.05745 0.30649 -0.22919 16 2 C 1S -0.00557 0.02999 -0.00758 -0.00581 0.01777 17 2S -0.15806 0.63353 -0.02571 -0.14965 0.21057 18 2PX -0.02929 0.06890 0.00084 -0.06023 0.14278 19 2PY -0.01436 0.11311 0.00623 0.00793 -0.01613 20 2PZ -0.04410 0.04559 -0.00838 -0.01427 0.14964 21 3S 0.43578 -2.75539 0.11660 1.10639 -1.60978 22 3PX 0.19248 0.53665 0.00361 0.18820 -0.05104 23 3PY -0.15518 -1.82937 0.18173 0.50858 -0.87234 24 3PZ -0.23989 -0.43075 -0.01534 -0.01475 -0.25106 25 4XX -0.18970 -0.06227 -0.12243 -0.13258 0.09614 26 4YY 0.33472 0.21190 -0.07675 0.03793 -0.09343 27 4ZZ -0.11999 -0.24589 0.19514 0.14485 -0.08833 28 4XY 0.27605 0.29406 -0.03596 0.05688 -0.13908 29 4XZ 0.10758 0.20818 -0.09787 -0.04929 0.20194 30 4YZ -0.11992 -0.14938 -0.08344 -0.22446 -0.12102 31 3 C 1S -0.00563 -0.03001 -0.00758 0.00581 -0.01774 32 2S -0.15904 -0.63340 -0.02562 0.14974 -0.21026 33 2PX -0.02938 -0.06881 0.00077 0.06025 -0.14261 34 2PY 0.01451 0.11304 -0.00628 0.00791 -0.01619 35 2PZ -0.04415 -0.04548 -0.00851 0.01430 -0.14955 36 3S 0.44046 2.75554 0.11675 -1.10653 1.60839 37 3PX 0.19169 -0.53754 0.00392 -0.18819 0.05136 38 3PY 0.15233 -1.83001 -0.18165 0.50845 -0.87140 39 3PZ -0.23892 0.43082 -0.01550 0.01492 0.25077 40 4XX -0.18967 0.06238 -0.12252 0.13269 -0.09729 41 4YY 0.33448 -0.21261 -0.07664 -0.03799 0.09349 42 4ZZ -0.11961 0.24647 0.19515 -0.14492 0.08939 43 4XY -0.27555 0.29465 0.03571 0.05695 -0.13908 44 4XZ 0.10727 -0.20844 -0.09800 0.04923 -0.20255 45 4YZ 0.11953 -0.14950 0.08350 -0.22454 -0.12006 46 4 C 1S 0.00535 0.02238 0.00027 -0.01260 0.02770 47 2S 0.29641 0.28910 -0.03790 -0.17027 0.54284 48 2PX 0.06238 -0.02103 -0.01855 0.03323 0.11269 49 2PY -0.06914 0.02399 0.03766 -0.04657 0.05145 50 2PZ 0.07947 0.02832 0.01443 -0.04479 0.11652 51 3S -0.32572 -3.02060 -0.05417 1.29030 -2.44955 52 3PX -0.23329 -0.87963 -0.07290 0.80744 -1.07089 53 3PY 0.03634 1.01092 -0.00996 -0.62398 0.85811 54 3PZ -0.03832 -1.37641 -0.03889 0.43922 -0.91766 55 4XX -0.14046 0.20803 -0.13597 0.32783 -0.16312 56 4YY -0.15656 -0.06667 0.10493 0.06420 0.03717 57 4ZZ 0.28918 -0.20375 0.00999 -0.34045 0.12965 58 4XY -0.02786 0.01991 -0.03282 -0.34217 0.02164 59 4XZ -0.10426 -0.02014 -0.02598 0.00219 -0.17947 60 4YZ 0.08135 -0.06056 0.05733 0.30653 -0.22871 61 5 H 1S 0.03570 0.08599 0.01525 -0.16548 0.11643 62 2S -0.05403 0.44754 -0.03297 -0.25765 0.33526 63 6 H 1S 0.03564 -0.08592 0.01514 0.16550 -0.11648 64 2S -0.05469 -0.44747 -0.03314 0.25764 -0.33507 65 7 C 1S 0.00915 -0.00587 0.01447 -0.00439 -0.03591 66 2S 0.06237 -0.06727 0.41249 -0.33279 -0.81810 67 2PX 0.03244 0.02025 0.01618 -0.05086 -0.11572 68 2PY -0.01081 -0.02196 0.15951 0.00246 0.05840 69 2PZ 0.00216 0.04074 0.03535 -0.10882 -0.22822 70 3S -0.24701 0.58195 -0.42718 0.88600 3.33735 71 3PX -0.02446 -0.12285 -0.08081 0.32865 0.96863 72 3PY 0.10598 0.24376 -0.23356 0.65616 1.54203 73 3PZ -0.16549 0.03456 -0.40183 0.37855 1.84026 74 4XX 0.08595 0.02572 0.33006 0.17207 0.14928 75 4YY 0.02626 -0.01463 -0.20867 -0.01943 0.02547 76 4ZZ -0.10181 0.01320 -0.14994 -0.10852 -0.07795 77 4XY -0.03442 -0.03345 -0.04765 -0.01950 0.00133 78 4XZ 0.00413 -0.14631 -0.16188 0.20568 0.20463 79 4YZ 0.08967 0.07218 0.14667 0.02121 -0.06618 80 8 H 1S -0.00901 -0.01745 -0.00113 0.06388 0.22742 81 2S -0.01735 -0.05169 -0.15336 0.23154 0.60900 82 9 C 1S 0.00917 0.00587 0.01449 0.00438 0.03589 83 2S 0.06265 0.06736 0.41297 0.33279 0.81754 84 2PX 0.03248 -0.02030 0.01624 0.05084 0.11571 85 2PY 0.01078 -0.02204 -0.15947 0.00244 0.05859 86 2PZ 0.00216 -0.04074 0.03545 0.10881 0.22821 87 3S -0.24872 -0.58172 -0.42896 -0.88595 -3.33666 88 3PX -0.02460 0.12296 -0.08125 -0.32860 -0.96826 89 3PY -0.10511 0.24411 0.23428 0.65621 1.54203 90 3PZ -0.16605 -0.03443 -0.40284 -0.37833 -1.83927 91 4XX 0.08591 -0.02579 0.33003 -0.17198 -0.14982 92 4YY 0.02633 0.01452 -0.20865 0.01938 -0.02516 93 4ZZ -0.10186 -0.01306 -0.14998 0.10848 0.07824 94 4XY 0.03434 -0.03355 0.04766 -0.01945 0.00134 95 4XZ 0.00418 0.14637 -0.16198 -0.20574 -0.20428 96 4YZ -0.08955 0.07230 -0.14667 0.02119 -0.06595 97 10 H 1S -0.00905 0.01744 -0.00121 -0.06384 -0.22741 98 2S -0.01747 0.05167 -0.15368 -0.23149 -0.60872 99 11 H 1S -0.24465 0.21699 0.06737 -0.00604 -0.01332 100 2S -0.09998 0.41341 0.06033 -0.08682 0.18067 101 12 H 1S -0.24492 -0.21648 0.06746 0.00612 0.01339 102 2S -0.10062 -0.41319 0.06036 0.08691 -0.18106 103 13 C 1S -0.00898 0.04520 -0.00309 -0.00477 -0.00361 104 2S -0.01593 0.23782 -0.13698 -0.32452 -0.38946 105 2PX 0.04411 0.02992 -0.02811 -0.03935 -0.02857 106 2PY 0.02307 0.00239 -0.01280 0.05412 0.02499 107 2PZ -0.00951 0.12407 0.05873 0.04406 0.13812 108 3S 0.07604 -2.46542 0.15483 0.95021 0.09785 109 3PX -0.00268 0.42899 0.12907 0.40323 0.46813 110 3PY -0.03134 0.59304 0.02632 -0.00662 -0.10954 111 3PZ -0.13562 0.41343 -0.03983 -0.34840 0.10704 112 4XX 0.18299 -0.12509 -0.03180 0.22132 0.14639 113 4YY -0.02483 -0.09671 -0.04741 -0.13076 -0.09747 114 4ZZ -0.18500 0.22755 0.11087 -0.00522 0.02690 115 4XY 0.12655 0.41848 0.00494 -0.10465 0.03554 116 4XZ 0.45748 -0.18586 -0.21456 0.01849 -0.21798 117 4YZ -0.10132 -0.11226 0.04529 -0.03132 -0.12397 118 14 H 1S -0.26141 0.06716 0.05960 -0.20427 -0.07164 119 2S 0.12487 -0.01811 -0.17054 -0.13578 -0.21279 120 15 H 1S 0.26839 0.19072 -0.11773 -0.03171 -0.08333 121 2S -0.02698 0.06614 0.08278 0.08546 0.11648 122 16 C 1S -0.00906 -0.04516 -0.00306 0.00477 0.00359 123 2S -0.01621 -0.23778 -0.13669 0.32446 0.39015 124 2PX 0.04406 -0.02994 -0.02810 0.03932 0.02855 125 2PY -0.02302 0.00251 0.01277 0.05411 0.02524 126 2PZ -0.00974 -0.12393 0.05871 -0.04405 -0.13821 127 3S 0.08005 2.46484 0.15380 -0.95019 -0.09809 128 3PX -0.00369 -0.42872 0.12924 -0.40321 -0.46806 129 3PY 0.03237 0.59314 -0.02674 -0.00672 -0.10956 130 3PZ -0.13663 -0.41298 -0.03962 0.34855 -0.10713 131 4XX 0.18309 0.12503 -0.03188 -0.22145 -0.14629 132 4YY -0.02462 0.09676 -0.04744 0.13083 0.09690 133 4ZZ -0.18535 -0.22745 0.11097 0.00532 -0.02664 134 4XY -0.12587 0.41826 -0.00500 -0.10457 0.03511 135 4XZ 0.45761 0.18512 -0.21456 -0.01871 0.21790 136 4YZ 0.10114 -0.11246 -0.04535 -0.03136 -0.12422 137 17 H 1S -0.26131 -0.06701 0.05961 0.20444 0.07139 138 2S 0.12502 0.01798 -0.17061 0.13567 0.21301 139 18 H 1S 0.26807 -0.19097 -0.11766 0.03153 0.08329 140 2S -0.02702 -0.06599 0.08276 -0.08546 -0.11626 141 19 O 1S -0.00069 0.00382 0.01179 -0.01386 -0.02469 142 2S -0.02161 -0.11118 -0.11460 0.16135 -0.08517 143 2PX -0.01404 0.03730 0.00226 -0.11125 -0.07198 144 2PY 0.00735 0.03273 0.05181 -0.05840 -0.06715 145 2PZ 0.00966 0.02404 -0.05037 -0.03607 -0.09267 146 3S 0.11287 0.14869 0.07842 0.08800 1.26640 147 3PX -0.04684 -0.03963 -0.20909 0.15680 -0.32664 148 3PY 0.01683 -0.08062 0.02033 -0.01629 -0.15830 149 3PZ -0.04913 -0.03890 0.01838 -0.01349 0.02195 150 4XX 0.15569 0.05804 0.44489 -0.02992 -0.07641 151 4YY -0.03045 -0.00527 -0.04912 0.04236 -0.07274 152 4ZZ -0.13760 -0.06461 -0.35878 -0.02556 0.06424 153 4XY -0.02976 -0.06690 -0.10010 -0.11046 0.04037 154 4XZ -0.03547 0.02318 -0.13981 -0.11865 -0.32508 155 4YZ -0.01269 0.07509 0.01338 0.13120 -0.08729 156 20 O 1S -0.00068 -0.00381 0.01180 0.01386 0.02468 157 2S -0.02149 0.11115 -0.11457 -0.16136 0.08551 158 2PX -0.01404 -0.03723 0.00229 0.11126 0.07200 159 2PY -0.00734 0.03274 -0.05184 -0.05840 -0.06708 160 2PZ 0.00968 -0.02408 -0.05034 0.03606 0.09273 161 3S 0.11236 -0.14880 0.07776 -0.08802 -1.26702 162 3PX -0.04675 0.03954 -0.20888 -0.15682 0.32697 163 3PY -0.01699 -0.08059 -0.02036 -0.01631 -0.15841 164 3PZ -0.04912 0.03908 0.01841 0.01351 -0.02190 165 4XX 0.15561 -0.05820 0.44488 0.03001 0.07565 166 4YY -0.03044 0.00524 -0.04904 -0.04241 0.07279 167 4ZZ -0.13749 0.06485 -0.35881 0.02550 -0.06349 168 4XY 0.02971 -0.06701 0.10015 -0.11045 0.03996 169 4XZ -0.03540 -0.02321 -0.13963 0.11861 0.32528 170 4YZ 0.01279 0.07513 -0.01338 0.13120 -0.08709 171 21 C 1S -0.00306 0.00000 -0.01734 0.00000 0.00001 172 2S -0.02634 0.00006 -0.22521 0.00000 0.00031 173 2PX -0.01467 -0.00003 -0.00265 0.00001 -0.00007 174 2PY -0.00002 -0.02986 0.00001 0.02849 -0.00325 175 2PZ -0.00714 -0.00001 -0.00542 0.00001 -0.00003 176 3S 0.14809 -0.00008 0.59244 -0.00003 -0.00045 177 3PX -0.09926 0.00021 -0.38702 -0.00001 0.00044 178 3PY -0.00001 0.00449 0.00003 -0.05828 -0.00061 179 3PZ 0.03676 -0.00013 -0.23914 0.00000 0.00005 180 4XX 0.05838 -0.00006 0.22080 0.00002 -0.00033 181 4YY 0.02481 -0.00004 0.17278 -0.00003 -0.00015 182 4ZZ -0.08588 0.00008 -0.39354 0.00001 0.00044 183 4XY -0.00007 -0.12313 0.00000 -0.12018 0.18046 184 4XZ 0.07833 -0.00002 0.33381 -0.00002 -0.00018 185 4YZ 0.00009 0.11206 0.00003 0.20555 -0.11502 186 22 H 1S 0.04252 0.00003 0.21635 0.00001 -0.00021 187 2S -0.10818 0.00008 -0.07882 0.00001 0.00017 188 23 H 1S 0.00466 -0.00002 -0.01863 0.00000 0.00007 189 2S 0.02716 -0.00010 0.07718 0.00001 -0.00018 156 157 158 159 160 V V V V V Eigenvalues -- 2.31855 2.37117 2.40151 2.43436 2.44809 1 1 C 1S 0.01653 0.00557 0.00277 -0.03289 0.01158 2 2S 0.20280 0.04837 0.02189 -0.20624 0.07412 3 2PX 0.04258 -0.07420 0.03284 -0.12591 0.00402 4 2PY 0.14734 0.04618 -0.07464 0.16098 -0.02582 5 2PZ -0.05296 -0.04208 0.00967 -0.08314 0.00886 6 3S -0.48207 -1.15319 -0.53318 -0.60392 -0.43487 7 3PX -0.10735 -0.29314 -0.32170 -0.39582 -0.15653 8 3PY -0.08465 -0.70943 -0.16978 0.16551 0.10247 9 3PZ -0.24345 -0.28088 -0.36040 -0.42420 -0.11032 10 4XX 0.43989 -0.02163 -0.22372 -0.14418 -0.08016 11 4YY -0.22129 -0.03266 -0.03912 0.25313 0.08839 12 4ZZ -0.16267 -0.01996 0.27727 -0.13169 -0.01215 13 4XY -0.06887 -0.17700 0.44809 -0.15906 -0.02555 14 4XZ -0.12263 0.08338 0.11321 0.29302 -0.14920 15 4YZ 0.15310 -0.04236 -0.19936 0.12991 -0.07027 16 2 C 1S -0.01278 -0.00979 0.01346 -0.05952 -0.02224 17 2S -0.11647 -0.49824 -0.39341 -1.20331 -0.07224 18 2PX -0.04345 -0.06017 -0.08597 0.02545 0.00561 19 2PY -0.03139 -0.14164 -0.11424 -0.20250 0.03008 20 2PZ -0.01802 -0.05727 -0.20372 0.13348 0.04889 21 3S 0.56716 0.59597 0.55161 3.64226 0.75613 22 3PX -0.12453 0.09678 0.11125 0.01040 -0.11025 23 3PY 0.33117 0.76928 0.42871 1.91217 0.19577 24 3PZ 0.10489 -0.00652 -0.15124 0.47507 0.09199 25 4XX 0.39097 0.17611 -0.12078 0.05264 -0.25174 26 4YY -0.00087 -0.20289 0.13970 0.05620 0.21218 27 4ZZ -0.38209 0.08511 0.12916 0.08232 0.04074 28 4XY -0.03390 -0.06830 0.11109 0.02438 -0.08588 29 4XZ 0.19144 -0.00708 -0.08931 0.23879 0.05755 30 4YZ 0.31863 -0.21514 -0.07696 0.14005 0.09965 31 3 C 1S -0.01287 0.00981 -0.01344 0.05974 -0.02219 32 2S -0.11759 0.49848 0.39365 1.20391 -0.07093 33 2PX -0.04388 0.06014 0.08592 -0.02549 0.00556 34 2PY 0.03142 -0.14165 -0.11430 -0.20216 -0.03032 35 2PZ -0.01839 0.05724 0.20363 -0.13385 0.04880 36 3S 0.57435 -0.59700 -0.55261 -3.64878 0.75236 37 3PX -0.12471 -0.09676 -0.11131 -0.00957 -0.11034 38 3PY -0.33530 0.76954 0.42884 1.91377 -0.19376 39 3PZ 0.10604 0.00661 0.15122 -0.47526 0.09154 40 4XX 0.39074 -0.17611 0.12078 -0.05104 -0.25173 41 4YY -0.00071 0.20290 -0.13999 -0.05765 0.21212 42 4ZZ -0.38174 -0.08514 -0.12888 -0.08233 0.04055 43 4XY 0.03357 -0.06819 0.11105 0.02363 0.08606 44 4XZ 0.19079 0.00701 0.08915 -0.23935 0.05737 45 4YZ -0.31906 -0.21508 -0.07672 0.14086 -0.09951 46 4 C 1S 0.01662 -0.00558 -0.00279 0.03280 0.01162 47 2S 0.20461 -0.04843 -0.02198 0.20609 0.07429 48 2PX 0.04282 0.07421 -0.03291 0.12602 0.00412 49 2PY -0.14724 0.04618 -0.07462 0.16080 0.02599 50 2PZ -0.05264 0.04207 -0.00969 0.08322 0.00892 51 3S -0.49153 1.15358 0.53353 0.60704 -0.43432 52 3PX -0.11120 0.29318 0.32174 0.39690 -0.15605 53 3PY 0.08805 -0.70949 -0.16984 0.16629 -0.10224 54 3PZ -0.24702 0.28091 0.36044 0.42497 -0.10977 55 4XX 0.43952 0.02159 0.22370 0.14456 -0.07989 56 4YY -0.22116 0.03270 0.03908 -0.25376 0.08806 57 4ZZ -0.16251 0.01993 -0.27725 0.13190 -0.01205 58 4XY 0.06913 -0.17701 0.44794 -0.15924 0.02557 59 4XZ -0.12316 -0.08331 -0.11306 -0.29178 -0.14955 60 4YZ -0.15398 -0.04239 -0.19934 0.12949 0.07036 61 5 H 1S 0.02380 -0.00514 -0.18331 -0.13608 0.11059 62 2S -0.04843 -0.19332 -0.09158 -0.02025 -0.03317 63 6 H 1S 0.02340 0.00507 0.18317 0.13525 0.11080 64 2S -0.04973 0.19337 0.09159 0.02045 -0.03310 65 7 C 1S 0.00617 0.02961 0.01474 0.03472 0.00277 66 2S 0.10960 0.67428 0.06280 0.35744 -0.06152 67 2PX -0.00171 0.02420 -0.06266 0.00325 -0.01799 68 2PY 0.04720 -0.04966 -0.03670 -0.07568 0.00725 69 2PZ -0.00460 0.14793 -0.03061 0.01445 -0.01524 70 3S -0.18143 -2.73298 -0.64389 -1.86862 -0.02233 71 3PX -0.07439 -0.45867 0.12508 0.26814 -0.16549 72 3PY -0.06343 -1.25617 -0.13858 -0.59211 -0.04467 73 3PZ -0.14618 -1.20175 -0.05226 -0.40860 0.02820 74 4XX 0.09672 -0.22699 -0.02313 0.08747 -0.28025 75 4YY -0.05343 -0.02313 -0.04601 -0.07932 0.03296 76 4ZZ -0.04832 0.14144 0.06388 -0.03189 0.26977 77 4XY -0.01202 -0.07968 -0.09014 -0.17185 0.04691 78 4XZ -0.07000 -0.02422 0.06039 0.10254 0.01964 79 4YZ 0.05564 0.06458 0.06176 0.15491 0.00576 80 8 H 1S -0.01127 -0.15672 0.01289 0.00702 -0.11072 81 2S -0.03508 -0.40363 0.02575 -0.00616 0.03430 82 9 C 1S 0.00629 -0.02962 -0.01475 -0.03476 0.00273 83 2S 0.11223 -0.67443 -0.06288 -0.35718 -0.06201 84 2PX -0.00133 -0.02422 0.06266 -0.00339 -0.01798 85 2PY -0.04702 -0.04965 -0.03670 -0.07571 -0.00733 86 2PZ -0.00390 -0.14795 0.03061 -0.01438 -0.01528 87 3S -0.19238 2.73332 0.64417 1.86891 -0.01995 88 3PX -0.07743 0.45855 -0.12508 -0.26814 -0.16582 89 3PY 0.06859 -1.25629 -0.13856 -0.59213 0.04389 90 3PZ -0.15214 1.20162 0.05231 0.40852 0.02878 91 4XX 0.09623 0.22697 0.02321 -0.08748 -0.28042 92 4YY -0.05348 0.02311 0.04598 0.07914 0.03306 93 4ZZ -0.04811 -0.14139 -0.06393 0.03188 0.26988 94 4XY 0.01204 -0.07972 -0.09014 -0.17186 -0.04713 95 4XZ -0.07051 0.02413 -0.06042 -0.10257 0.01952 96 4YZ -0.05585 0.06467 0.06180 0.15486 -0.00560 97 10 H 1S -0.01203 0.15673 -0.01287 -0.00701 -0.11076 98 2S -0.03703 0.40356 -0.02578 0.00606 0.03437 99 11 H 1S -0.02983 -0.21463 0.02776 -0.01637 -0.15615 100 2S 0.11560 -0.17120 -0.11879 -0.36955 0.05439 101 12 H 1S -0.02999 0.21473 -0.02751 0.01762 -0.15612 102 2S 0.11475 0.17120 0.11878 0.36917 0.05478 103 13 C 1S 0.00910 0.03634 0.01017 -0.08731 0.01629 104 2S -0.14292 0.30683 0.04523 -0.54298 0.09253 105 2PX 0.00441 0.07039 -0.01125 0.00256 0.01847 106 2PY 0.05597 0.08808 0.06828 -0.06164 -0.01353 107 2PZ 0.02289 -0.08783 -0.01363 -0.13763 0.05356 108 3S -0.08371 -0.74545 -0.00226 4.01456 -0.50162 109 3PX -0.06677 -0.12562 0.19944 -0.77288 0.05926 110 3PY -0.01925 0.46701 -0.08534 -0.99649 -0.07733 111 3PZ 0.13324 0.51246 0.12020 -1.13604 0.18667 112 4XX 0.00228 0.41689 0.31060 -0.37366 0.08992 113 4YY 0.18348 -0.17465 -0.12091 0.21762 0.05247 114 4ZZ -0.13449 -0.23385 -0.15791 0.14979 -0.13867 115 4XY -0.13953 0.32190 0.11040 0.11688 0.03279 116 4XZ 0.02801 0.05784 -0.08452 -0.01596 -0.14668 117 4YZ -0.06206 -0.28812 0.41440 0.14871 0.03430 118 14 H 1S 0.09801 -0.23931 -0.21534 -0.05902 -0.02837 119 2S -0.04199 0.08096 0.02160 0.20926 0.13079 120 15 H 1S -0.00853 0.12704 -0.10413 -0.23169 -0.01652 121 2S -0.08631 -0.28069 0.06005 -0.08807 0.01989 122 16 C 1S 0.00906 -0.03635 -0.01019 0.08720 0.01637 123 2S -0.14198 -0.30690 -0.04534 0.54228 0.09305 124 2PX 0.00446 -0.07043 0.01123 -0.00274 0.01849 125 2PY -0.05584 0.08806 0.06827 -0.06184 0.01346 126 2PZ 0.02236 0.08785 0.01363 0.13734 0.05369 127 3S -0.08167 0.74588 0.00270 -4.01146 -0.50566 128 3PX -0.06841 0.12551 -0.19940 0.77291 0.06003 129 3PY 0.01943 0.46705 -0.08535 -0.99699 0.07625 130 3PZ 0.13227 -0.51258 -0.12051 1.13372 0.18774 131 4XX 0.00170 -0.41707 -0.31073 0.37301 0.09019 132 4YY 0.18395 0.17473 0.12069 -0.21800 0.05227 133 4ZZ -0.13463 0.23395 0.15828 -0.14874 -0.13873 134 4XY 0.14004 0.32200 0.11031 0.11688 -0.03272 135 4XZ 0.02894 -0.05776 0.08468 0.01712 -0.14666 136 4YZ 0.06175 -0.28817 0.41438 0.14914 -0.03400 137 17 H 1S 0.09824 0.23947 0.21530 0.05885 -0.02832 138 2S -0.04137 -0.08106 -0.02161 -0.20926 0.13065 139 18 H 1S -0.00830 -0.12718 0.10417 0.23218 -0.01620 140 2S -0.08666 0.28075 -0.05998 0.08826 0.01993 141 19 O 1S -0.00070 0.01629 0.00067 -0.01017 -0.01357 142 2S -0.09077 0.07085 0.09545 0.11042 -0.05391 143 2PX -0.00616 0.05278 -0.02078 -0.05449 -0.04953 144 2PY 0.02221 0.02578 -0.02713 -0.03278 0.00411 145 2PZ -0.01259 0.02569 -0.02205 0.01994 0.03763 146 3S 0.18125 -0.84513 -0.19596 -0.22121 0.33989 147 3PX -0.06649 0.13223 0.06453 0.21247 0.13770 148 3PY -0.04591 0.16201 0.07936 0.05655 -0.15553 149 3PZ -0.04351 0.05419 0.06393 -0.05579 -0.23231 150 4XX 0.15014 0.03307 -0.03749 -0.22017 -0.18494 151 4YY 0.01098 0.01459 -0.00467 0.03518 0.04267 152 4ZZ -0.17864 0.02768 0.06716 0.15266 0.07314 153 4XY -0.08725 0.09225 0.03310 0.02663 -0.24402 154 4XZ -0.02602 0.17217 -0.04473 0.16065 0.10065 155 4YZ 0.04761 -0.10953 -0.07849 -0.03239 0.35394 156 20 O 1S -0.00063 -0.01630 -0.00067 0.01017 -0.01356 157 2S -0.09040 -0.07087 -0.09541 -0.11028 -0.05401 158 2PX -0.00597 -0.05279 0.02079 0.05449 -0.04947 159 2PY -0.02239 0.02579 -0.02712 -0.03272 -0.00415 160 2PZ -0.01228 -0.02569 0.02204 -0.01990 0.03762 161 3S 0.17713 0.84527 0.19591 0.22105 0.34014 162 3PX -0.06537 -0.13216 -0.06453 -0.21246 0.13743 163 3PY 0.04535 0.16212 0.07937 0.05640 0.15562 164 3PZ -0.04363 -0.05412 -0.06382 0.05575 -0.23222 165 4XX 0.15039 -0.03315 0.03750 0.22026 -0.18459 166 4YY 0.01125 -0.01452 0.00467 -0.03530 0.04274 167 4ZZ -0.17890 -0.02769 -0.06718 -0.15264 0.07275 168 4XY 0.08741 0.09230 0.03303 0.02682 0.24402 169 4XZ -0.02494 -0.17210 0.04472 -0.16065 0.10049 170 4YZ -0.04787 -0.10958 -0.07840 -0.03266 -0.35398 171 21 C 1S -0.00229 0.00000 0.00000 -0.00001 0.00406 172 2S -0.17429 0.00004 0.00009 0.00028 -0.01212 173 2PX 0.05153 0.00001 -0.00003 -0.00011 0.03026 174 2PY -0.00002 0.00368 0.01965 -0.01621 -0.00002 175 2PZ 0.02230 0.00002 0.00000 -0.00006 -0.00126 176 3S 0.19959 -0.00019 -0.00012 -0.00012 -0.14568 177 3PX -0.24715 0.00008 0.00013 0.00028 0.04775 178 3PY 0.00001 0.03442 -0.01722 -0.10847 -0.00009 179 3PZ 0.02395 0.00000 -0.00005 -0.00011 0.23891 180 4XX 0.14740 0.00004 -0.00004 0.00032 0.64461 181 4YY 0.08178 0.00001 -0.00001 -0.00004 0.01966 182 4ZZ -0.19885 -0.00006 0.00003 -0.00038 -0.64573 183 4XY 0.00030 0.06847 0.09077 0.15301 0.00012 184 4XZ 0.06409 -0.00003 0.00000 0.00005 -0.10441 185 4YZ -0.00020 -0.12408 -0.08203 -0.03669 0.00004 186 22 H 1S 0.07229 0.00003 0.00000 0.00024 0.33253 187 2S -0.08986 0.00006 0.00006 0.00000 -0.28899 188 23 H 1S -0.02664 -0.00003 0.00001 -0.00021 -0.34725 189 2S 0.11129 0.00000 -0.00006 -0.00006 0.17197 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48408 2.52226 2.54538 2.59890 1 1 C 1S 0.02257 0.00317 -0.00735 0.00396 0.00823 2 2S 0.09577 -0.06937 -0.30697 0.10870 0.07344 3 2PX -0.01363 -0.02449 -0.06988 0.07491 -0.03988 4 2PY -0.00918 0.00226 0.00298 -0.03049 0.07357 5 2PZ -0.00591 -0.00907 -0.05347 0.03730 -0.03024 6 3S -0.80034 -0.16797 0.41290 0.71865 -0.26846 7 3PX -0.29726 -0.11881 0.28552 0.31750 -0.12928 8 3PY 0.16651 0.05134 0.02274 -0.10363 -0.01908 9 3PZ -0.25965 -0.17659 0.13651 0.37576 -0.06745 10 4XX -0.06660 0.00702 0.09891 0.04650 -0.02790 11 4YY 0.12654 -0.01317 -0.00122 -0.04094 -0.06583 12 4ZZ -0.05654 0.02220 -0.01882 -0.00887 0.08425 13 4XY -0.02833 0.08755 0.08443 0.05400 0.08150 14 4XZ -0.31931 -0.02694 0.11488 -0.08569 -0.00762 15 4YZ -0.07883 -0.10158 -0.01048 0.01103 0.03904 16 2 C 1S -0.05681 -0.01408 -0.02278 0.01261 -0.00751 17 2S -0.15384 -0.27706 -0.29599 0.67661 -0.01977 18 2PX -0.01056 -0.03318 0.00383 -0.00812 -0.03735 19 2PY 0.07906 -0.03914 -0.06418 0.15923 0.00600 20 2PZ 0.07232 -0.04804 0.08621 0.03368 -0.02237 21 3S 1.69144 0.51923 0.92581 -1.33228 0.15553 22 3PX -0.09724 0.08493 0.32159 0.36661 -0.06661 23 3PY 0.43084 0.12740 0.48794 -0.98460 0.15553 24 3PZ 0.17029 -0.24174 0.24970 0.14850 -0.07575 25 4XX -0.37518 0.05332 -0.01634 -0.11712 0.03210 26 4YY 0.36606 -0.02819 0.03784 0.00345 -0.18669 27 4ZZ -0.02290 0.01895 -0.00733 -0.07047 0.15715 28 4XY -0.17721 -0.01730 -0.06975 -0.04207 0.02838 29 4XZ 0.17533 -0.02671 0.10181 -0.03914 0.09889 30 4YZ 0.21376 -0.08793 0.12823 0.10908 -0.05457 31 3 C 1S -0.05662 0.01409 0.02279 -0.01258 -0.00751 32 2S -0.14977 0.27710 0.29610 -0.67645 -0.02005 33 2PX -0.01067 0.03312 -0.00382 0.00821 -0.03727 34 2PY -0.07976 -0.03915 -0.06415 0.15929 -0.00589 35 2PZ 0.07187 0.04799 -0.08622 -0.03367 -0.02228 36 3S 1.67922 -0.51972 -0.92618 1.33112 0.15559 37 3PX -0.09761 -0.08491 -0.32160 -0.36678 -0.06645 38 3PY -0.42441 0.12754 0.48803 -0.98424 -0.15578 39 3PZ 0.16847 0.24170 -0.24973 -0.14896 -0.07556 40 4XX -0.37529 -0.05327 0.01645 0.11735 0.03212 41 4YY 0.36589 0.02811 -0.03791 -0.00361 -0.18677 42 4ZZ -0.02333 -0.01891 0.00725 0.07037 0.15732 43 4XY 0.17741 -0.01734 -0.06977 -0.04216 -0.02854 44 4XZ 0.17466 0.02670 -0.10187 0.03895 0.09884 45 4YZ -0.21315 -0.08778 0.12824 0.10917 0.05444 46 4 C 1S 0.02269 -0.00318 0.00735 -0.00398 0.00819 47 2S 0.09646 0.06931 0.30704 -0.10887 0.07322 48 2PX -0.01326 0.02446 0.06992 -0.07488 -0.03990 49 2PY 0.00973 0.00225 0.00296 -0.03040 -0.07368 50 2PZ -0.00566 0.00905 0.05347 -0.03731 -0.03025 51 3S -0.79868 0.16817 -0.41293 -0.71816 -0.26697 52 3PX -0.29607 0.11889 -0.28552 -0.31729 -0.12890 53 3PY -0.16594 0.05130 0.02281 -0.10354 0.01865 54 3PZ -0.25824 0.17670 -0.13651 -0.37551 -0.06710 55 4XX -0.06609 -0.00705 -0.09884 -0.04645 -0.02809 56 4YY 0.12561 0.01316 0.00118 0.04093 -0.06555 57 4ZZ -0.05606 -0.02217 0.01877 0.00885 0.08416 58 4XY 0.02808 0.08749 0.08447 0.05406 -0.08155 59 4XZ -0.32038 0.02700 -0.11483 0.08587 -0.00732 60 4YZ 0.07929 -0.10161 -0.01050 0.01102 -0.03907 61 5 H 1S 0.19007 0.00535 -0.05267 0.03153 -0.03702 62 2S -0.08714 -0.06928 0.08892 0.07051 -0.00651 63 6 H 1S 0.19062 -0.00541 0.05265 -0.03158 -0.03715 64 2S -0.08707 0.06932 -0.08892 -0.07041 -0.00633 65 7 C 1S 0.00846 -0.01126 -0.00394 -0.01698 0.03374 66 2S -0.12479 0.51022 -0.11122 -0.54565 0.01600 67 2PX 0.03148 0.09577 -0.00972 -0.06933 -0.22957 68 2PY -0.02424 0.16256 0.01933 -0.01111 0.15527 69 2PZ -0.03393 0.09473 -0.07570 -0.10301 -0.09650 70 3S -0.05181 -0.01780 0.83541 1.62248 -0.72253 71 3PX 0.02447 0.66300 0.75473 -0.05481 -0.40346 72 3PY 0.07874 0.40200 0.73933 0.67722 -0.21194 73 3PZ 0.01245 -0.27169 0.74665 0.52692 -0.53838 74 4XX 0.10304 0.29379 -0.01524 0.30040 -0.09027 75 4YY 0.04506 0.23432 0.00377 -0.03091 0.09031 76 4ZZ -0.07615 -0.62805 0.04118 -0.17382 0.03602 77 4XY -0.03143 0.29756 0.31637 -0.32423 -0.04150 78 4XZ -0.03633 -0.02306 0.13622 -0.14556 -0.39517 79 4YZ -0.02662 -0.11506 -0.23715 0.26324 0.00610 80 8 H 1S 0.05364 0.23426 0.20465 0.01249 0.01939 81 2S 0.02915 0.00316 0.36679 0.13968 -0.19930 82 9 C 1S 0.00835 0.01126 0.00394 0.01697 0.03375 83 2S -0.12600 -0.51017 0.11100 0.54566 0.01617 84 2PX 0.03148 -0.09575 0.00965 0.06935 -0.22957 85 2PY 0.02401 0.16255 0.01933 -0.01111 -0.15522 86 2PZ -0.03397 -0.09468 0.07566 0.10303 -0.09652 87 3S -0.04585 0.01797 -0.83532 -1.62227 -0.72304 88 3PX 0.02327 -0.66301 -0.75482 0.05495 -0.40319 89 3PY -0.08051 0.40205 0.73942 0.67734 0.21222 90 3PZ 0.01363 0.27174 -0.74642 -0.52664 -0.53830 91 4XX 0.10260 -0.29373 0.01515 -0.30046 -0.09032 92 4YY 0.04530 -0.23433 -0.00364 0.03079 0.09025 93 4ZZ -0.07587 0.62798 -0.04117 0.17397 0.03609 94 4XY 0.03078 0.29754 0.31640 -0.32429 0.04146 95 4XZ -0.03667 0.02311 -0.13624 0.14560 -0.39511 96 4YZ 0.02727 -0.11530 -0.23713 0.26321 -0.00599 97 10 H 1S 0.05356 -0.23433 -0.20467 -0.01251 0.01943 98 2S 0.02909 -0.00318 -0.36674 -0.13966 -0.19926 99 11 H 1S -0.32040 0.03205 0.05156 0.09868 0.11055 100 2S 0.12239 -0.03066 -0.11483 0.25479 0.02792 101 12 H 1S -0.32034 -0.03195 -0.05150 -0.09853 0.11046 102 2S 0.12364 0.03058 0.11485 -0.25485 0.02781 103 13 C 1S 0.02626 0.01996 -0.05256 -0.00484 0.00356 104 2S 0.16645 0.23768 -0.42390 -0.09530 -0.24067 105 2PX 0.05138 0.01960 -0.03156 -0.04955 -0.03304 106 2PY -0.04579 0.03116 -0.05659 -0.04511 0.03159 107 2PZ 0.06972 -0.02882 0.01272 0.09530 0.10860 108 3S -0.77918 -0.74668 2.12679 -0.32333 0.06776 109 3PX 0.02699 -0.09963 0.48370 0.90812 0.19668 110 3PY -0.07177 0.27886 -0.64346 0.11162 -0.08499 111 3PZ 0.54255 0.24595 -0.90349 -0.32896 -0.21683 112 4XX 0.16144 0.09302 -0.01379 0.04843 0.08433 113 4YY 0.09040 -0.09080 0.18749 0.10951 0.01261 114 4ZZ -0.25572 -0.03805 -0.15177 -0.14374 -0.00201 115 4XY -0.03623 0.02023 0.32902 0.16395 0.06082 116 4XZ -0.31639 -0.09016 0.41008 0.42667 0.02384 117 4YZ 0.10909 -0.03784 0.06754 -0.10372 0.03729 118 14 H 1S 0.07904 0.01582 -0.46446 -0.31682 -0.11702 119 2S -0.05418 0.09441 0.07207 -0.10224 0.06654 120 15 H 1S -0.13348 -0.02072 0.28846 0.42936 0.03841 121 2S -0.06043 -0.07878 0.13403 0.20611 0.15178 122 16 C 1S 0.02656 -0.01997 0.05255 0.00482 0.00354 123 2S 0.16836 -0.23774 0.42391 0.09529 -0.24081 124 2PX 0.05139 -0.01962 0.03153 0.04952 -0.03300 125 2PY 0.04556 0.03116 -0.05660 -0.04512 -0.03161 126 2PZ 0.07015 0.02882 -0.01276 -0.09543 0.10858 127 3S -0.79315 0.74698 -2.12658 0.32398 0.06863 128 3PX 0.02941 0.09962 -0.48353 -0.90815 0.19636 129 3PY 0.06808 0.27888 -0.64372 0.11139 0.08534 130 3PZ 0.54675 -0.24609 0.90335 0.32883 -0.21714 131 4XX 0.16242 -0.09301 0.01356 -0.04875 0.08429 132 4YY 0.08963 0.09075 -0.18752 -0.10952 0.01268 133 4ZZ -0.25592 0.03809 0.15201 0.14403 -0.00204 134 4XY 0.03683 0.02020 0.32911 0.16398 -0.06088 135 4XZ -0.31675 0.09027 -0.40993 -0.42640 0.02381 136 4YZ -0.10847 -0.03781 0.06741 -0.10376 -0.03726 137 17 H 1S 0.07953 -0.01584 0.46445 0.31677 -0.11705 138 2S -0.05499 -0.09446 -0.07207 0.10225 0.06674 139 18 H 1S -0.13292 0.02073 -0.28845 -0.42930 0.03837 140 2S -0.06025 0.07882 -0.13402 -0.20614 0.15173 141 19 O 1S 0.00138 -0.00299 -0.02145 -0.00520 -0.06144 142 2S -0.08075 -0.21695 -0.01894 0.11456 -0.92390 143 2PX 0.02046 -0.00672 -0.06428 -0.05074 -0.01494 144 2PY 0.01412 0.08674 -0.00864 -0.02708 0.08657 145 2PZ -0.02205 0.05664 0.02612 -0.01070 -0.02236 146 3S 0.11480 0.43899 0.63179 0.06571 3.05724 147 3PX -0.05061 0.10935 0.04514 0.01809 -0.25908 148 3PY -0.05125 -0.32728 -0.19760 0.05736 -1.28062 149 3PZ 0.09517 -0.24643 -0.10320 -0.03736 -0.01314 150 4XX 0.02424 -0.38466 0.11896 -0.26096 -0.22176 151 4YY 0.04360 0.12822 0.07771 -0.08048 0.37414 152 4ZZ -0.05982 0.21920 -0.31349 0.30764 -0.42538 153 4XY 0.11154 0.02707 -0.05750 -0.04566 0.09096 154 4XZ -0.00736 0.23574 -0.06006 -0.03261 0.31723 155 4YZ -0.20543 0.24650 0.16022 -0.04147 -0.09783 156 20 O 1S 0.00142 0.00300 0.02142 0.00521 -0.06144 157 2S -0.08112 0.21702 0.01875 -0.11434 -0.92394 158 2PX 0.02069 0.00672 0.06427 0.05074 -0.01495 159 2PY -0.01422 0.08675 -0.00864 -0.02705 -0.08656 160 2PZ -0.02213 -0.05664 -0.02611 0.01072 -0.02237 161 3S 0.11534 -0.43928 -0.63106 -0.06632 3.05742 162 3PX -0.05138 -0.10935 -0.04511 -0.01801 -0.25907 163 3PY 0.05136 -0.32742 -0.19732 0.05710 1.28066 164 3PZ 0.09548 0.24642 0.10311 0.03736 -0.01291 165 4XX 0.02519 0.38473 -0.11907 0.26097 -0.22169 166 4YY 0.04339 -0.12834 -0.07769 0.08037 0.37413 167 4ZZ -0.06041 -0.21910 0.31347 -0.30753 -0.42547 168 4XY -0.11143 0.02712 -0.05746 -0.04561 -0.09103 169 4XZ -0.00800 -0.23579 0.06017 0.03257 0.31723 170 4YZ 0.20536 0.24652 0.16006 -0.04147 0.09801 171 21 C 1S 0.01004 0.00000 0.00001 -0.00001 0.07428 172 2S -0.17435 0.00002 0.00000 0.00012 -0.43901 173 2PX 0.08380 -0.00002 0.00003 -0.00007 0.37895 174 2PY -0.00004 -0.08063 -0.00674 0.02809 -0.00004 175 2PZ 0.05889 -0.00002 0.00005 -0.00005 0.41715 176 3S -0.06263 0.00010 -0.00036 0.00015 -2.14702 177 3PX -0.11047 -0.00002 0.00018 0.00002 0.79020 178 3PY -0.00019 -0.05022 -0.12129 0.02708 -0.00002 179 3PZ 0.03597 -0.00008 0.00010 -0.00006 0.57041 180 4XX -0.36938 -0.00002 0.00010 0.00007 0.10357 181 4YY 0.01284 0.00001 -0.00007 0.00000 0.02704 182 4ZZ 0.41684 0.00000 -0.00002 -0.00011 0.04168 183 4XY 0.00029 0.03658 -0.16068 0.09178 0.00006 184 4XZ -0.04238 0.00005 -0.00013 0.00007 -0.56707 185 4YZ -0.00015 0.00437 0.31426 -0.17754 -0.00007 186 22 H 1S -0.23319 0.00000 0.00006 0.00005 0.09796 187 2S 0.09446 0.00003 -0.00002 -0.00002 0.06376 188 23 H 1S 0.21996 0.00001 -0.00006 -0.00005 -0.01726 189 2S -0.01296 -0.00002 0.00001 -0.00002 0.04487 166 167 168 169 170 V V V V V Eigenvalues -- 2.62741 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.03648 -0.09126 0.00238 -0.05541 -0.02251 2 2S -0.07596 -0.29576 0.03105 -0.06224 0.08169 3 2PX -0.27690 0.11499 0.01124 0.02937 0.16186 4 2PY 0.27543 0.18510 -0.12223 0.22588 -0.03492 5 2PZ -0.20685 0.07068 0.02523 0.04584 0.16246 6 3S -0.95990 4.83464 -0.18203 2.09020 0.93761 7 3PX -0.41313 1.32207 0.09891 0.44907 0.33377 8 3PY 0.05293 1.45784 -0.45522 0.74325 -0.40947 9 3PZ -0.39067 1.40746 0.32146 0.36692 0.28444 10 4XX -0.07538 -0.19364 -0.09686 -0.37145 0.13302 11 4YY -0.08979 0.44850 -0.24082 0.44385 -0.21184 12 4ZZ 0.16406 -0.23926 0.26501 -0.09708 0.19729 13 4XY 0.31770 0.10293 -0.11044 0.11532 -0.10515 14 4XZ -0.24091 0.46377 0.11148 0.17666 0.39424 15 4YZ 0.24382 0.23604 -0.32458 -0.27947 -0.13576 16 2 C 1S -0.05662 0.05185 0.01606 -0.00469 -0.00415 17 2S 0.00755 0.62631 0.01420 0.19380 -0.06956 18 2PX -0.18044 0.13251 0.07449 0.14235 0.18529 19 2PY 0.15224 0.03955 -0.04990 0.03489 -0.06837 20 2PZ -0.10569 0.11435 0.06752 0.12213 0.26054 21 3S 1.49216 -3.28238 -0.56703 -0.85157 -0.12206 22 3PX -0.28991 0.49598 0.24093 0.09827 0.61635 23 3PY 0.66635 -1.76864 -0.22714 -0.50867 -0.01719 24 3PZ -0.09895 0.14098 -0.18553 0.10842 0.86533 25 4XX 0.03676 0.08738 -0.19049 -0.30248 -0.21069 26 4YY -0.39024 -0.18185 -0.02169 -0.13903 -0.24483 27 4ZZ 0.29625 0.00324 0.14612 0.34400 0.39567 28 4XY -0.19816 0.21186 0.07160 0.09081 0.43575 29 4XZ 0.63495 -0.23513 -0.05579 -0.08748 -0.03647 30 4YZ -0.18476 0.10319 -0.17728 -0.02380 0.52157 31 3 C 1S -0.05664 -0.05182 -0.01609 0.00465 -0.00420 32 2S 0.00728 -0.62626 -0.01427 -0.19459 -0.06762 33 2PX -0.18051 -0.13242 -0.07435 -0.14021 0.18698 34 2PY -0.15216 0.03965 -0.04987 0.03573 0.06797 35 2PZ -0.10576 -0.11431 -0.06727 -0.11912 0.26203 36 3S 1.49348 3.28154 0.56770 0.84984 -0.13115 37 3PX -0.29023 -0.49615 -0.24049 -0.09118 0.61761 38 3PY -0.66699 -1.76816 -0.22753 -0.50825 0.02240 39 3PZ -0.09922 -0.14125 0.18653 -0.09862 0.86646 40 4XX 0.03657 -0.08726 0.19032 0.30014 -0.21460 41 4YY -0.39028 0.18178 0.02116 0.13608 -0.24613 42 4ZZ 0.29650 -0.00328 -0.14553 -0.33942 0.39977 43 4XY 0.19803 0.21175 0.07116 0.08569 -0.43679 44 4XZ 0.63514 0.23492 0.05613 0.08711 -0.03767 45 4YZ 0.18469 0.10313 -0.17784 -0.02968 -0.52118 46 4 C 1S 0.03653 0.09124 -0.00238 0.05515 -0.02314 47 2S -0.07575 0.29578 -0.03106 0.06312 0.08115 48 2PX -0.27700 -0.11485 -0.01123 -0.02749 0.16219 49 2PY -0.27522 0.18523 -0.12235 0.22627 0.03236 50 2PZ -0.20692 -0.07058 -0.02519 -0.04395 0.16300 51 3S -0.96244 -4.83416 0.18263 -2.07915 0.96029 52 3PX -0.41381 -1.32162 -0.09877 -0.44501 0.33868 53 3PY -0.05193 1.45829 -0.45471 0.74803 0.40153 54 3PZ -0.39126 -1.40702 -0.32138 -0.36341 0.28864 55 4XX -0.07555 0.19369 0.09701 0.37300 0.12857 56 4YY -0.08993 -0.44859 0.24061 -0.44625 -0.20697 57 4ZZ 0.16433 0.23930 -0.26476 0.09932 0.19647 58 4XY -0.31767 0.10299 -0.11043 0.11637 0.10385 59 4XZ -0.24120 -0.46357 -0.11119 -0.17209 0.39633 60 4YZ -0.24346 0.23609 -0.32446 -0.27795 0.13928 61 5 H 1S -0.09985 -0.20979 0.07966 -0.00905 -0.11825 62 2S -0.07845 0.56186 -0.02350 0.12879 0.10368 63 6 H 1S -0.09970 0.20979 -0.07986 0.00767 -0.11821 64 2S -0.07875 -0.56178 0.02361 -0.12753 0.10497 65 7 C 1S -0.00063 -0.03921 -0.02974 0.03027 0.00169 66 2S -0.05830 -0.17733 -0.08304 0.10953 0.00206 67 2PX 0.10503 -0.08490 -0.01829 0.00629 -0.00621 68 2PY -0.02339 0.24135 0.18955 -0.23518 0.00075 69 2PZ 0.02046 -0.06662 -0.03224 0.03735 -0.02253 70 3S 0.22427 1.67132 1.23709 -1.21735 -0.07099 71 3PX 0.08612 0.03249 0.12162 0.01673 -0.00564 72 3PY -0.04081 0.89111 0.76093 -0.74859 0.05641 73 3PZ 0.09806 0.46059 0.27567 -0.09576 0.02035 74 4XX 0.01285 -0.21787 -0.22583 0.23831 -0.01148 75 4YY -0.00213 0.43717 0.37420 -0.48161 0.00919 76 4ZZ 0.05126 -0.17942 -0.11277 0.16595 -0.00985 77 4XY 0.01039 0.10109 0.03287 0.02067 0.02987 78 4XZ 0.14134 -0.13144 0.01460 -0.02462 0.00844 79 4YZ 0.00161 0.05114 0.13370 -0.15476 0.02749 80 8 H 1S -0.05734 0.00429 -0.07120 0.11209 -0.00998 81 2S 0.02615 0.19599 0.19772 -0.15444 0.06786 82 9 C 1S -0.00064 0.03922 0.02974 -0.03024 0.00201 83 2S -0.05825 0.17743 0.08305 -0.10931 0.00334 84 2PX 0.10509 0.08482 0.01835 -0.00640 -0.00620 85 2PY 0.02330 0.24126 0.18957 -0.23523 0.00167 86 2PZ 0.02049 0.06666 0.03228 -0.03764 -0.02216 87 3S 0.22455 -1.67156 -1.23698 1.21618 -0.08449 88 3PX 0.08607 -0.03264 -0.12157 -0.01690 -0.00554 89 3PY 0.04067 0.89138 0.76101 -0.74908 -0.04838 90 3PZ 0.09792 -0.46069 -0.27544 0.09555 0.01913 91 4XX 0.01273 0.21783 0.22584 -0.23843 -0.00912 92 4YY -0.00194 -0.43719 -0.37425 0.48172 0.00423 93 4ZZ 0.05118 0.17942 0.11282 -0.16615 -0.00809 94 4XY -0.01043 0.10107 0.03284 0.02037 -0.03019 95 4XZ 0.14138 0.13132 -0.01449 0.02462 0.00812 96 4YZ -0.00168 0.05099 0.13356 -0.15492 -0.02588 97 10 H 1S -0.05742 -0.00431 0.07114 -0.11219 -0.00881 98 2S 0.02613 -0.19611 -0.19763 0.15507 0.06622 99 11 H 1S 0.20369 -0.05723 -0.01448 -0.06844 0.12427 100 2S 0.03408 0.33771 0.13676 0.13013 -0.05910 101 12 H 1S 0.20371 0.05723 0.01479 0.06992 0.12347 102 2S 0.03398 -0.33779 -0.13682 -0.13086 -0.05759 103 13 C 1S 0.02346 0.02591 -0.04802 0.00130 0.04186 104 2S 0.03988 -0.03625 -0.01577 0.28971 -0.04331 105 2PX 0.04960 0.01443 -0.02156 0.00956 0.06553 106 2PY -0.11852 0.01562 -0.20954 0.01894 -0.08284 107 2PZ 0.11415 0.11237 0.02068 -0.06837 0.18461 108 3S -0.49002 -1.44582 0.82934 -0.89761 -0.80325 109 3PX -0.03153 0.28928 0.31654 -0.25691 0.07227 110 3PY 0.04176 0.42378 -0.69453 0.43126 -0.20196 111 3PZ 0.33173 0.32337 0.11539 0.22023 0.46030 112 4XX 0.20409 0.12016 -0.36905 -0.12569 0.22787 113 4YY -0.04520 -0.07532 0.65248 -0.02175 0.13056 114 4ZZ -0.11227 0.03902 -0.40751 0.03191 -0.29288 115 4XY -0.00313 -0.01514 -0.08522 -0.16066 0.07823 116 4XZ 0.00041 0.04235 -0.02760 0.13439 -0.16339 117 4YZ 0.20614 -0.04412 -0.11821 -0.32953 0.25613 118 14 H 1S -0.02369 0.01140 0.07778 0.16892 -0.03636 119 2S 0.04287 -0.05050 -0.15062 0.06216 -0.04651 120 15 H 1S -0.06355 0.07367 0.10673 0.08895 -0.03632 121 2S -0.05819 0.03255 0.01690 -0.15828 -0.03049 122 16 C 1S 0.02344 -0.02592 0.04808 -0.00083 0.04180 123 2S 0.03999 0.03614 0.01571 -0.29029 -0.04006 124 2PX 0.04961 -0.01447 0.02169 -0.00881 0.06565 125 2PY 0.11858 0.01557 -0.20937 0.01984 0.08280 126 2PZ 0.11410 -0.11238 -0.02043 0.07051 0.18376 127 3S -0.48938 1.44616 -0.83062 0.88855 -0.81169 128 3PX -0.03162 -0.28935 -0.31642 0.25776 0.06952 129 3PY -0.04155 0.42391 -0.69428 0.43364 0.19771 130 3PZ 0.33177 -0.32354 -0.11474 -0.21507 0.46279 131 4XX 0.20383 -0.12022 0.36944 0.12828 0.22584 132 4YY -0.04488 0.07533 -0.65228 0.02335 0.13109 133 4ZZ -0.11242 -0.03898 0.40705 -0.03534 -0.29287 134 4XY 0.00309 -0.01519 -0.08531 -0.16159 -0.07625 135 4XZ 0.00017 -0.04226 0.02738 -0.13630 -0.16203 136 4YZ -0.20606 -0.04403 -0.11888 -0.33239 -0.25199 137 17 H 1S -0.02354 -0.01148 -0.07785 -0.16938 -0.03427 138 2S 0.04280 0.05059 0.15059 -0.06270 -0.04601 139 18 H 1S -0.06360 -0.07363 -0.10680 -0.08934 -0.03526 140 2S -0.05825 -0.03250 -0.01696 0.15800 -0.03241 141 19 O 1S 0.01854 0.02776 0.01418 -0.01326 0.00103 142 2S 0.21356 0.11727 0.06540 -0.19056 0.10168 143 2PX 0.00911 0.04493 0.02453 -0.00812 -0.01141 144 2PY -0.01352 0.02125 0.01435 -0.01864 -0.00584 145 2PZ -0.00170 0.01135 0.01156 -0.01806 0.00436 146 3S -0.78541 -0.39767 -0.19374 0.50960 -0.27829 147 3PX 0.09436 -0.18577 -0.13886 0.10503 -0.02484 148 3PY 0.29185 0.22034 0.11383 -0.21785 0.15141 149 3PZ 0.03317 -0.07101 -0.08066 0.13527 -0.08547 150 4XX 0.04061 0.11736 0.07684 -0.05940 0.04850 151 4YY -0.06710 -0.13529 -0.09234 0.16042 -0.10029 152 4ZZ 0.11391 0.10234 0.04312 -0.08544 0.04354 153 4XY -0.05758 0.05751 0.08110 -0.10452 0.03482 154 4XZ -0.08964 -0.21058 -0.10421 0.09144 0.02005 155 4YZ 0.01682 0.08574 0.06949 -0.09987 0.04056 156 20 O 1S 0.01855 -0.02778 -0.01416 0.01326 0.00092 157 2S 0.21352 -0.11757 -0.06514 0.19148 0.09976 158 2PX 0.00914 -0.04495 -0.02455 0.00799 -0.01146 159 2PY 0.01350 0.02121 0.01435 -0.01861 0.00605 160 2PZ -0.00168 -0.01136 -0.01156 0.01809 0.00417 161 3S -0.78548 0.39869 0.19289 -0.51204 -0.27345 162 3PX 0.09429 0.18565 0.13892 -0.10541 -0.02372 163 3PY -0.29186 0.22078 0.11348 -0.21922 -0.14929 164 3PZ 0.03305 0.07105 0.08063 -0.13628 -0.08400 165 4XX 0.04064 -0.11743 -0.07678 0.05992 0.04797 166 4YY -0.06711 0.13541 0.09220 -0.16137 -0.09859 167 4ZZ 0.11392 -0.10247 -0.04301 0.08576 0.04266 168 4XY 0.05755 0.05739 0.08106 -0.10493 -0.03372 169 4XZ -0.08960 0.21067 0.10416 -0.09122 0.02087 170 4YZ -0.01689 0.08581 0.06947 -0.10036 -0.03955 171 21 C 1S -0.01677 0.00001 -0.00001 -0.00006 -0.01206 172 2S 0.00898 -0.00005 -0.00001 -0.00018 -0.01433 173 2PX -0.06133 0.00005 -0.00004 -0.00016 -0.03735 174 2PY -0.00001 0.25157 0.17474 -0.26574 0.00135 175 2PZ -0.08973 0.00009 -0.00004 -0.00035 -0.06563 176 3S 0.59954 -0.00034 0.00042 0.00220 0.41512 177 3PX -0.27691 0.00016 -0.00023 -0.00133 -0.24200 178 3PY -0.00003 0.35152 0.23149 -0.32587 0.00166 179 3PZ -0.12395 0.00011 -0.00004 -0.00026 -0.04757 180 4XX 0.00334 0.00001 -0.00002 -0.00014 -0.02295 181 4YY -0.01663 0.00008 0.00006 0.00005 0.00875 182 4ZZ 0.00411 -0.00007 -0.00002 0.00027 0.03940 183 4XY 0.00001 -0.26246 -0.17505 0.26200 -0.00134 184 4XZ 0.14428 -0.00012 0.00007 0.00050 0.09201 185 4YZ 0.00003 -0.26601 -0.18247 0.26983 -0.00138 186 22 H 1S -0.03130 0.00003 -0.00004 -0.00032 -0.05775 187 2S -0.06395 0.00001 -0.00004 -0.00019 -0.03433 188 23 H 1S -0.00072 -0.00001 0.00002 0.00014 0.02312 189 2S 0.02562 -0.00001 0.00003 0.00024 0.04221 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76593 2.80389 2.86687 2.87995 1 1 C 1S 0.03644 0.00322 0.00784 0.00507 0.00694 2 2S 0.29416 0.05989 0.04155 -0.01534 0.13543 3 2PX -0.12048 -0.00289 -0.03304 -0.00523 -0.01194 4 2PY 0.19060 0.00780 0.00858 -0.03252 0.04022 5 2PZ -0.08422 -0.01758 -0.01749 0.00478 -0.02914 6 3S -3.14577 -0.20735 -1.03525 -0.26934 -0.42644 7 3PX -1.23007 -0.08246 -0.40707 -0.03819 -0.19546 8 3PY -0.53645 0.05193 -0.22289 -0.14426 0.04310 9 3PZ -1.31421 -0.02235 -0.38906 -0.03334 -0.09451 10 4XX -0.22844 -0.02247 0.00534 0.01805 -0.04931 11 4YY 0.29242 0.00205 -0.00567 -0.04840 -0.01553 12 4ZZ -0.05809 -0.00929 -0.01545 0.05294 0.00265 13 4XY 0.06451 0.00881 -0.03098 -0.01534 0.02451 14 4XZ -0.34521 -0.03731 -0.02876 0.03097 -0.06114 15 4YZ -0.20034 0.00520 0.01931 -0.04912 0.01943 16 2 C 1S -0.07983 -0.00422 -0.01699 -0.00218 -0.01092 17 2S -0.83723 -0.03441 -0.48234 -0.16640 -0.07345 18 2PX -0.12907 -0.01673 -0.04251 0.00102 -0.02468 19 2PY 0.01613 0.00267 -0.08054 -0.02809 0.00838 20 2PZ 0.01718 -0.01862 -0.09843 0.04599 -0.02223 21 3S 4.27787 0.16083 1.05774 0.35910 0.44523 22 3PX -0.17207 -0.02297 -0.05188 0.08366 -0.04706 23 3PY 1.92052 0.03034 0.68728 0.18285 0.15637 24 3PZ 0.39739 -0.11332 -0.18535 0.05312 -0.17443 25 4XX -0.23994 0.02704 0.18553 -0.01999 0.03293 26 4YY 0.16952 0.01125 0.00208 0.02500 0.00311 27 4ZZ 0.29020 -0.03069 -0.05338 0.06297 -0.02619 28 4XY -0.19860 -0.03005 0.03041 0.01940 -0.04589 29 4XZ 0.28953 0.00058 -0.04620 0.01703 0.03654 30 4YZ 0.07349 -0.02829 -0.12956 0.04423 -0.04030 31 3 C 1S 0.07982 -0.00424 0.01700 0.00219 -0.01092 32 2S 0.83723 -0.03466 0.48232 0.16643 -0.07337 33 2PX 0.12910 -0.01676 0.04247 -0.00102 -0.02463 34 2PY 0.01610 -0.00265 -0.08054 -0.02809 -0.00836 35 2PZ -0.01712 -0.01863 0.09845 -0.04599 -0.02221 36 3S -4.27758 0.16203 -1.05799 -0.35918 0.44494 37 3PX 0.17260 -0.02299 0.05197 -0.08362 -0.04700 38 3PY 1.92034 -0.03090 0.68732 0.18290 -0.15625 39 3PZ -0.39680 -0.11324 0.18556 -0.05300 -0.17436 40 4XX 0.23977 0.02706 -0.18561 0.01999 0.03293 41 4YY -0.16954 0.01129 -0.00200 -0.02502 0.00305 42 4ZZ -0.29003 -0.03067 0.05341 -0.06295 -0.02618 43 4XY -0.19877 0.03010 0.03041 0.01938 0.04583 44 4XZ -0.28935 0.00067 0.04614 -0.01699 0.03652 45 4YZ 0.07344 0.02825 -0.12961 0.04423 0.04023 46 4 C 1S -0.03644 0.00324 -0.00785 -0.00508 0.00694 47 2S -0.29405 0.05996 -0.04153 0.01532 0.13544 48 2PX 0.12051 -0.00293 0.03306 0.00522 -0.01191 49 2PY 0.19050 -0.00779 0.00859 -0.03252 -0.04015 50 2PZ 0.08428 -0.01761 0.01753 -0.00478 -0.02912 51 3S 3.14586 -0.20848 1.03539 0.26945 -0.42641 52 3PX 1.22995 -0.08282 0.40708 0.03822 -0.19534 53 3PY -0.53666 -0.05162 -0.22297 -0.14425 -0.04288 54 3PZ 1.31406 -0.02273 0.38905 0.03333 -0.09443 55 4XX 0.22847 -0.02244 -0.00536 -0.01804 -0.04925 56 4YY -0.29251 0.00202 0.00568 0.04841 -0.01563 57 4ZZ 0.05812 -0.00928 0.01546 -0.05295 0.00268 58 4XY 0.06432 -0.00880 -0.03097 -0.01532 -0.02447 59 4XZ 0.34523 -0.03741 0.02879 -0.03097 -0.06109 60 4YZ -0.20047 -0.00518 0.01933 -0.04910 -0.01939 61 5 H 1S 0.12364 0.02201 -0.01169 0.00244 0.02007 62 2S -0.42552 -0.00032 -0.13490 -0.01615 -0.02759 63 6 H 1S -0.12370 0.02204 0.01168 -0.00244 0.02007 64 2S 0.42548 -0.00045 0.13489 0.01615 -0.02758 65 7 C 1S 0.02040 0.02611 0.10186 -0.01587 0.02802 66 2S 0.15107 -0.09146 0.64205 0.06174 -0.18668 67 2PX -0.04676 -0.25701 -0.27623 -0.09537 -0.32202 68 2PY 0.13904 0.17847 -0.23354 0.28263 0.08274 69 2PZ -0.05914 -0.16149 -0.03076 -0.07265 -0.22880 70 3S -1.07849 -0.60933 -5.68246 0.43077 -0.97006 71 3PX -0.11837 -0.18938 -0.75616 -0.02178 -0.37010 72 3PY -0.02874 0.16192 -2.30585 0.29552 0.32772 73 3PZ -0.50481 -0.19697 -1.89565 -0.01314 -0.33061 74 4XX -0.21064 -0.03746 0.18631 -0.23071 -0.22113 75 4YY 0.32780 -0.04503 -0.47818 0.55703 0.21568 76 4ZZ -0.03546 0.09115 0.11927 -0.30823 -0.07969 77 4XY 0.04318 0.25631 0.00801 -0.44739 0.13241 78 4XZ -0.00893 -0.18771 -0.42152 -0.10646 -0.37876 79 4YZ 0.05479 0.18866 -0.38962 -0.50467 0.10491 80 8 H 1S -0.04896 -0.02768 0.25014 0.27605 0.05042 81 2S 0.04069 0.05113 -0.71663 -0.10441 0.01789 82 9 C 1S -0.02040 0.02612 -0.10187 0.01586 0.02803 83 2S -0.15127 -0.09138 -0.64209 -0.06171 -0.18665 84 2PX 0.04674 -0.25702 0.27623 0.09547 -0.32195 85 2PY 0.13906 -0.17845 -0.23358 0.28264 -0.08260 86 2PZ 0.05913 -0.16153 0.03071 0.07277 -0.22877 87 3S 1.07863 -0.60985 5.68263 -0.43046 -0.97024 88 3PX 0.11841 -0.18942 0.75606 0.02189 -0.37010 89 3PY -0.02902 -0.16178 -2.30612 0.29561 -0.32752 90 3PZ 0.50501 -0.19724 1.89519 0.01332 -0.33075 91 4XX 0.21066 -0.03747 -0.18627 0.23078 -0.22104 92 4YY -0.32779 -0.04493 0.47829 -0.55692 0.21553 93 4ZZ 0.03552 0.09108 -0.11940 0.30810 -0.07964 94 4XY 0.04313 -0.25624 0.00792 -0.44736 -0.13247 95 4XZ 0.00899 -0.18778 0.42148 0.10647 -0.37873 96 4YZ 0.05468 -0.18869 -0.38947 -0.50483 -0.10501 97 10 H 1S 0.04896 -0.02768 -0.25012 -0.27606 0.05032 98 2S -0.04057 0.05110 0.71654 0.10441 0.01789 99 11 H 1S 0.11626 -0.02565 -0.04149 0.01883 -0.02166 100 2S -0.44609 0.01674 -0.11993 -0.05355 0.03661 101 12 H 1S -0.11622 -0.02562 0.04148 -0.01883 -0.02169 102 2S 0.44613 0.01659 0.11994 0.05353 0.03662 103 13 C 1S -0.03529 -0.00444 0.01176 -0.00772 -0.00607 104 2S -0.21544 -0.04661 0.27635 -0.03907 0.02168 105 2PX -0.06097 -0.00917 0.05048 -0.01277 0.01709 106 2PY 0.12105 0.01043 -0.04003 0.01735 -0.00858 107 2PZ -0.20584 -0.00093 -0.06668 -0.02577 -0.00322 108 3S 2.28323 0.12416 -0.19916 0.33561 0.04018 109 3PX -0.34301 0.03079 -0.49663 0.02462 -0.05190 110 3PY 0.21074 0.01823 -0.04633 -0.02014 0.04521 111 3PZ -0.97258 -0.04562 0.40371 -0.15961 0.01749 112 4XX -0.01232 -0.00318 -0.06136 -0.01236 -0.01494 113 4YY -0.35539 -0.00819 0.13331 -0.04037 -0.02519 114 4ZZ 0.36182 0.01973 -0.14067 0.04831 0.00306 115 4XY -0.04692 -0.00772 0.04526 -0.00380 -0.02317 116 4XZ 0.17534 -0.00250 -0.08612 0.02021 -0.01353 117 4YZ -0.15774 -0.01570 0.03244 -0.01508 -0.01006 118 14 H 1S -0.09127 0.00559 0.11182 -0.02477 0.02015 119 2S -0.08267 -0.05640 0.10172 -0.00538 0.00226 120 15 H 1S -0.08222 -0.00729 -0.06371 -0.00165 -0.02117 121 2S -0.07225 0.01781 -0.22399 0.01487 -0.02810 122 16 C 1S 0.03531 -0.00445 -0.01175 0.00772 -0.00607 123 2S 0.21549 -0.04668 -0.27638 0.03907 0.02174 124 2PX 0.06103 -0.00919 -0.05047 0.01277 0.01709 125 2PY 0.12106 -0.01046 -0.04004 0.01734 0.00855 126 2PZ 0.20593 -0.00097 0.06670 0.02578 -0.00323 127 3S -2.28371 0.12478 0.19917 -0.33569 0.03989 128 3PX 0.34320 0.03077 0.49664 -0.02457 -0.05186 129 3PY 0.21059 -0.01823 -0.04623 -0.02015 -0.04539 130 3PZ 0.97285 -0.04592 -0.40384 0.15963 0.01753 131 4XX 0.01236 -0.00314 0.06141 0.01236 -0.01492 132 4YY 0.35549 -0.00830 -0.13331 0.04039 -0.02528 133 4ZZ -0.36194 0.01981 0.14062 -0.04831 0.00312 134 4XY -0.04694 0.00769 0.04526 -0.00380 0.02318 135 4XZ -0.17551 -0.00244 0.08611 -0.02023 -0.01350 136 4YZ -0.15768 0.01568 0.03240 -0.01508 0.01006 137 17 H 1S 0.09127 0.00552 -0.11181 0.02477 0.02015 138 2S 0.08265 -0.05642 -0.10175 0.00538 0.00223 139 18 H 1S 0.08220 -0.00730 0.06372 0.00165 -0.02115 140 2S 0.07224 0.01782 0.22403 -0.01486 -0.02809 141 19 O 1S 0.02198 -0.04852 0.03128 -0.03037 0.00136 142 2S 0.42710 -0.32933 0.85414 -0.04177 0.00699 143 2PX -0.00657 0.00129 -0.05072 -0.02991 0.04382 144 2PY 0.00614 -0.07699 -0.04191 -0.02985 -0.05007 145 2PZ 0.01053 0.00312 -0.01565 -0.02246 0.03256 146 3S -1.35571 1.35356 -2.86352 0.44224 -0.02062 147 3PX 0.11320 -0.25812 0.65492 0.18023 -1.07637 148 3PY 0.45666 -0.17199 0.96872 -0.06274 0.44114 149 3PZ -0.05624 -0.12551 0.17176 0.15493 -0.86896 150 4XX 0.07413 0.23282 -0.02379 0.04079 0.31481 151 4YY -0.17123 -0.51151 -0.23124 -0.15070 -0.30420 152 4ZZ 0.09901 0.06917 0.25487 -0.07253 0.05403 153 4XY 0.11084 -0.11505 -0.06521 -0.43310 0.64987 154 4XZ -0.16066 0.60833 -0.24009 0.17635 0.18676 155 4YZ 0.13747 -0.14054 0.12991 -0.28911 0.54302 156 20 O 1S -0.02198 -0.04852 -0.03128 0.03037 0.00137 157 2S -0.42699 -0.32919 -0.85416 0.04177 0.00700 158 2PX 0.00657 0.00127 0.05071 0.02990 0.04383 159 2PY 0.00617 0.07699 -0.04191 -0.02986 0.05006 160 2PZ -0.01052 0.00314 0.01563 0.02244 0.03258 161 3S 1.35543 1.35318 2.86356 -0.44222 -0.02075 162 3PX -0.11319 -0.25806 -0.65490 -0.17991 -1.07646 163 3PY 0.45644 0.17189 0.96878 -0.06258 -0.44100 164 3PZ 0.05631 -0.12549 -0.17151 -0.15468 -0.86914 165 4XX -0.07406 0.23281 0.02380 -0.04088 0.31483 166 4YY 0.17099 -0.51161 0.23118 0.15088 -0.30398 167 4ZZ -0.09886 0.06925 -0.25481 0.07241 0.05387 168 4XY 0.11084 0.11492 -0.06526 -0.43286 -0.65007 169 4XZ 0.16075 0.60833 0.24009 -0.17647 0.18661 170 4YZ 0.13754 0.14037 0.13006 -0.28892 -0.54321 171 21 C 1S 0.00000 0.02773 0.00000 0.00001 -0.07866 172 2S 0.00008 -0.01874 0.00000 -0.00004 0.25249 173 2PX -0.00004 0.05926 0.00000 0.00005 -0.29571 174 2PY 0.39084 -0.00006 0.51828 -0.34026 -0.00002 175 2PZ 0.00000 0.07560 0.00006 0.00002 -0.32732 176 3S 0.00006 -0.75676 -0.00007 -0.00033 2.15268 177 3PX -0.00001 0.00929 0.00001 0.00007 -0.37839 178 3PY 0.38418 -0.00004 0.28905 -0.32210 -0.00003 179 3PZ 0.00002 -0.03201 0.00002 0.00002 -0.35544 180 4XX 0.00003 0.39413 0.00002 0.00006 -0.35328 181 4YY -0.00002 -0.74232 0.00003 -0.00015 0.56671 182 4ZZ -0.00002 0.40247 -0.00003 0.00009 -0.24792 183 4XY -0.35235 0.00003 -0.39845 0.12349 0.00001 184 4XZ 0.00001 0.14358 -0.00004 -0.00001 0.16513 185 4YZ -0.31670 -0.00011 -0.32476 0.27975 0.00016 186 22 H 1S -0.00001 -0.09324 -0.00001 0.00001 -0.05901 187 2S -0.00001 0.22034 0.00003 0.00002 -0.15265 188 23 H 1S -0.00001 -0.07779 0.00000 0.00000 0.00246 189 2S 0.00000 0.16848 0.00001 0.00002 -0.15178 176 177 178 179 180 V V V V V Eigenvalues -- 2.94457 3.10576 3.13120 4.00623 4.10577 1 1 C 1S 0.00099 0.00436 -0.05714 -0.03378 0.00883 2 2S -0.02739 0.22682 0.08204 0.31077 -0.39487 3 2PX -0.17675 0.01770 0.08614 -0.02376 0.02797 4 2PY 0.40581 -0.01750 0.07878 0.03270 0.02159 5 2PZ -0.16364 -0.00505 0.04918 -0.03624 0.03557 6 3S 0.11102 -1.02779 2.10619 -0.18955 1.45253 7 3PX -0.68040 -0.37073 0.61997 -0.12018 0.55502 8 3PY 1.46908 -0.34317 0.58822 0.03475 0.60842 9 3PZ -0.45999 -0.21241 0.71495 -0.05089 0.45541 10 4XX -0.35288 -0.04140 -0.14046 -0.18799 0.14961 11 4YY 0.64459 -0.00437 0.38801 -0.14225 0.22087 12 4ZZ -0.26140 -0.05614 -0.35631 -0.15351 0.09977 13 4XY 0.27756 -0.13535 -0.55061 0.01526 -0.01981 14 4XZ -0.38715 -0.03622 0.02793 -0.03909 0.07219 15 4YZ 0.31034 -0.08215 -0.45038 0.01224 -0.04286 16 2 C 1S -0.00270 -0.00736 0.05162 0.01873 -0.02619 17 2S 0.22325 -0.37737 0.10001 -0.25477 0.58103 18 2PX -0.21131 -0.01240 0.17930 -0.02143 0.05976 19 2PY 0.14422 -0.05424 -0.05561 -0.00595 0.00031 20 2PZ -0.24007 -0.02623 0.11043 -0.02751 0.03781 21 3S 0.36155 0.85253 -1.91494 0.29235 -1.23075 22 3PX -0.85923 0.08796 0.11716 -0.05147 -0.09023 23 3PY -0.03515 0.47491 -0.86086 0.18170 -0.81116 24 3PZ -1.12971 0.03592 -0.21918 -0.07135 -0.20553 25 4XX 0.15717 0.07170 -0.09824 0.13844 -0.26089 26 4YY 0.04315 0.11047 0.46046 0.10330 -0.20114 27 4ZZ -0.17133 -0.02604 -0.34369 0.09654 -0.23237 28 4XY -0.39093 0.01015 -0.01677 -0.03131 0.01394 29 4XZ 0.17239 -0.07736 -0.44756 0.01483 -0.08638 30 4YZ -0.46127 0.01156 0.00075 -0.04408 -0.00809 31 3 C 1S 0.00270 0.00737 -0.05161 0.01872 0.02604 32 2S -0.22327 0.37735 -0.09999 -0.25466 -0.58014 33 2PX 0.21135 0.01236 -0.17930 -0.02142 -0.05977 34 2PY 0.14415 -0.05425 -0.05555 0.00596 0.00029 35 2PZ 0.24010 0.02623 -0.11043 -0.02750 -0.03780 36 3S -0.36152 -0.85273 1.91476 0.29246 1.23140 37 3PX 0.85912 -0.08785 -0.11736 -0.05162 0.08996 38 3PY -0.03547 0.47501 -0.86081 -0.18177 -0.81123 39 3PZ 1.12976 -0.03576 0.21901 -0.07158 0.20525 40 4XX -0.15730 -0.07175 0.09824 0.13839 0.26039 41 4YY -0.04290 -0.11043 -0.46045 0.10322 0.20053 42 4ZZ 0.17122 0.02610 0.34369 0.09648 0.23188 43 4XY -0.39085 0.01010 -0.01695 0.03131 0.01395 44 4XZ -0.17258 0.07736 0.44747 0.01484 0.08643 45 4YZ -0.46130 0.01151 0.00052 0.04410 -0.00811 46 4 C 1S -0.00099 -0.00436 0.05714 -0.03378 -0.00899 47 2S 0.02735 -0.22677 -0.08204 0.31076 0.39605 48 2PX 0.17683 -0.01768 -0.08611 -0.02377 -0.02796 49 2PY 0.40578 -0.01750 0.07884 -0.03270 0.02157 50 2PZ 0.16370 0.00506 -0.04916 -0.03625 -0.03556 51 3S -0.11102 1.02795 -2.10615 -0.18969 -1.45258 52 3PX 0.68069 0.37071 -0.61984 -0.12028 -0.55505 53 3PY 1.46886 -0.34321 0.58839 -0.03483 0.60850 54 3PZ 0.46021 0.21238 -0.71483 -0.05097 -0.45543 55 4XX 0.35299 0.04134 0.14029 -0.18800 -0.15026 56 4YY -0.64473 0.00440 -0.38774 -0.14222 -0.22145 57 4ZZ 0.26146 0.05612 0.35620 -0.15352 -0.10042 58 4XY 0.27734 -0.13536 -0.55069 -0.01525 -0.01981 59 4XZ 0.38725 0.03621 -0.02806 -0.03910 -0.07222 60 4YZ 0.31014 -0.08216 -0.45048 -0.01223 -0.04286 61 5 H 1S 0.00031 0.07454 0.29570 0.03218 0.00490 62 2S 0.02805 -0.12663 0.07931 -0.03814 0.21906 63 6 H 1S -0.00030 -0.07455 -0.29569 0.03219 -0.00480 64 2S -0.02803 0.12663 -0.07929 -0.03815 -0.21920 65 7 C 1S -0.01522 0.05495 -0.02322 -0.01588 0.08282 66 2S -0.20087 0.14355 -0.05598 0.24717 -0.76955 67 2PX 0.01443 -0.40498 0.06183 -0.05286 0.15491 68 2PY 0.06655 0.23588 -0.03995 0.04192 0.10388 69 2PZ -0.03107 -0.19923 0.03809 -0.00440 0.06218 70 3S 1.13278 -2.85761 1.07669 -0.87303 2.53947 71 3PX 0.19109 -1.00641 0.26735 -0.33972 1.11904 72 3PY 0.48961 -0.28836 0.34378 0.07252 0.49187 73 3PZ 0.48593 -1.49302 0.47250 -0.33713 1.34328 74 4XX -0.03890 -0.30784 0.04768 -0.04396 0.40529 75 4YY 0.12584 0.24497 -0.04002 -0.07705 0.50448 76 4ZZ -0.00490 0.00966 -0.03496 -0.05320 0.37493 77 4XY -0.02564 0.44149 -0.06496 -0.08594 0.01244 78 4XZ 0.03150 -0.47074 0.07871 -0.05439 0.12126 79 4YZ -0.01452 0.33449 -0.07147 -0.06456 0.03972 80 8 H 1S 0.01791 -0.14803 0.05657 0.08759 -0.07012 81 2S 0.14513 -0.20840 0.09789 -0.04071 0.39987 82 9 C 1S 0.01522 -0.05496 0.02322 -0.01586 -0.08304 83 2S 0.20096 -0.14361 0.05602 0.24704 0.77110 84 2PX -0.01435 0.40499 -0.06182 -0.05283 -0.15500 85 2PY 0.06655 0.23584 -0.03996 -0.04194 0.10379 86 2PZ 0.03115 0.19928 -0.03809 -0.00440 -0.06219 87 3S -1.13257 2.85784 -1.07667 -0.87254 -2.53937 88 3PX -0.19102 1.00640 -0.26736 -0.33944 -1.11910 89 3PY 0.48984 -0.28857 0.34394 -0.07260 0.49213 90 3PZ -0.48582 1.49303 -0.47248 -0.33687 -1.34340 91 4XX 0.03893 0.30786 -0.04768 -0.04391 -0.40621 92 4YY -0.12589 -0.24510 0.04003 -0.07696 -0.50530 93 4ZZ 0.00489 -0.00954 0.03492 -0.05311 -0.37582 94 4XY -0.02560 0.44139 -0.06495 0.08594 0.01246 95 4XZ -0.03142 0.47085 -0.07873 -0.05434 -0.12130 96 4YZ -0.01453 0.33445 -0.07147 0.06454 0.03969 97 10 H 1S -0.01794 0.14801 -0.05658 0.08758 0.07025 98 2S -0.14516 0.20836 -0.09793 -0.04060 -0.40008 99 11 H 1S 0.03106 0.04416 0.20523 -0.01767 -0.00161 100 2S 0.00283 -0.14007 0.04755 0.08717 0.23773 101 12 H 1S -0.03106 -0.04417 -0.20522 -0.01769 0.00168 102 2S -0.00284 0.14005 -0.04757 0.08715 -0.23788 103 13 C 1S 0.00107 0.00689 0.03691 0.06651 0.01607 104 2S -0.06635 0.19564 -0.02989 -0.46087 0.06897 105 2PX 0.03444 0.02767 0.02569 -0.01904 0.03805 106 2PY -0.12632 0.00899 -0.05811 0.02753 -0.01920 107 2PZ 0.12789 -0.05875 0.14380 0.00923 0.03085 108 3S -0.24496 -0.11457 -1.19792 -0.20585 -0.86951 109 3PX 0.09388 -0.34142 0.16165 0.12594 0.03447 110 3PY -0.72622 0.15678 0.02063 -0.03479 0.17303 111 3PZ 0.55362 0.09808 0.32376 0.00222 0.47734 112 4XX -0.01176 -0.01194 0.20102 0.28880 0.05188 113 4YY 0.36522 -0.06424 0.00086 0.24082 0.00084 114 4ZZ -0.34534 -0.00599 -0.07846 0.24865 -0.04260 115 4XY 0.04030 0.02393 0.06244 -0.00048 -0.00707 116 4XZ -0.11565 -0.00296 0.01337 -0.02081 -0.06515 117 4YZ 0.10588 0.03775 0.31211 0.00150 0.01851 118 14 H 1S 0.01114 0.03982 -0.04582 -0.01861 0.10078 119 2S -0.00861 0.10170 0.09747 -0.03426 -0.14559 120 15 H 1S 0.00178 -0.03759 0.01599 -0.02332 -0.01829 121 2S 0.00278 -0.13849 0.07821 0.11744 -0.06028 122 16 C 1S -0.00107 -0.00688 -0.03692 0.06653 -0.01624 123 2S 0.06638 -0.19565 0.02991 -0.46104 -0.06790 124 2PX -0.03447 -0.02766 -0.02573 -0.01904 -0.03806 125 2PY -0.12628 0.00897 -0.05810 -0.02752 -0.01919 126 2PZ -0.12792 0.05877 -0.14383 0.00922 -0.03088 127 3S 0.24497 0.11453 1.19806 -0.20578 0.87006 128 3PX -0.09392 0.34142 -0.16173 0.12602 -0.03457 129 3PY -0.72615 0.15684 0.02067 0.03493 0.17309 130 3PZ -0.55371 -0.09813 -0.32378 0.00229 -0.47724 131 4XX 0.01180 0.01195 -0.20103 0.28890 -0.05255 132 4YY -0.36527 0.06424 -0.00097 0.24092 -0.00144 133 4ZZ 0.34533 0.00599 0.07855 0.24870 0.04191 134 4XY 0.04032 0.02393 0.06248 0.00049 -0.00706 135 4XZ 0.11574 0.00295 -0.01326 -0.02083 0.06518 136 4YZ 0.10571 0.03777 0.31211 -0.00152 0.01854 137 17 H 1S -0.01115 -0.03981 0.04579 -0.01863 -0.10072 138 2S 0.00857 -0.10169 -0.09746 -0.03434 0.14548 139 18 H 1S -0.00178 0.03760 -0.01599 -0.02333 0.01837 140 2S -0.00279 0.13851 -0.07823 0.11745 0.06007 141 19 O 1S -0.00778 -0.00147 0.00816 -0.38216 -0.40011 142 2S -0.14684 0.41007 -0.13669 -0.38928 -0.57631 143 2PX -0.00762 0.00746 0.00147 0.05582 0.07598 144 2PY 0.00949 0.02954 -0.00258 0.13498 0.17068 145 2PZ -0.00771 0.00940 -0.00617 0.02058 0.00399 146 3S 0.59130 -1.45546 0.40969 4.65284 5.24341 147 3PX -0.06246 1.36961 -0.28295 -0.18038 -0.81937 148 3PY -0.20479 -0.03408 -0.06796 -0.95519 -0.82561 149 3PZ 0.02835 0.98153 -0.16664 -0.01592 -0.39218 150 4XX 0.00144 -0.50050 0.12350 -1.23296 -1.20365 151 4YY 0.04094 0.38776 -0.02783 -1.13371 -1.25970 152 4ZZ -0.04668 -0.13372 0.04523 -1.29775 -1.35598 153 4XY -0.04410 -0.42485 0.07225 -0.03978 0.14551 154 4XZ 0.02096 -0.40048 0.06597 0.08290 0.23287 155 4YZ -0.07279 -0.38076 0.05788 -0.08586 0.07049 156 20 O 1S 0.00778 0.00147 -0.00816 -0.38225 0.39998 157 2S 0.14689 -0.41004 0.13669 -0.38939 0.57610 158 2PX 0.00760 -0.00747 -0.00148 0.05583 -0.07601 159 2PY 0.00946 0.02955 -0.00259 -0.13503 0.17063 160 2PZ 0.00772 -0.00940 0.00617 0.02056 -0.00398 161 3S -0.59138 1.45537 -0.40968 4.65394 -5.24157 162 3PX 0.06272 -1.36954 0.28295 -0.18054 0.81925 163 3PY -0.20470 -0.03388 -0.06798 0.95536 -0.82523 164 3PZ -0.02824 -0.98145 0.16663 -0.01579 0.39197 165 4XX -0.00154 0.50051 -0.12351 -1.23323 1.20329 166 4YY -0.04085 -0.38762 0.02781 -1.13402 1.25927 167 4ZZ 0.04662 0.13359 -0.04523 -1.29802 1.35558 168 4XY -0.04398 -0.42490 0.07226 0.03973 0.14549 169 4XZ -0.02102 0.40038 -0.06596 0.08296 -0.23272 170 4YZ -0.07272 -0.38085 0.05790 0.08589 0.07045 171 21 C 1S 0.00000 0.00000 0.00000 -0.11845 0.00002 172 2S -0.00004 0.00000 -0.00001 0.95149 -0.00005 173 2PX 0.00003 0.00001 0.00000 0.13754 0.00002 174 2PY -0.14723 -0.36051 0.02391 0.00000 -0.06091 175 2PZ 0.00001 -0.00003 0.00000 0.11878 0.00002 176 3S -0.00017 -0.00006 0.00001 -2.06042 -0.00069 177 3PX -0.00002 0.00002 -0.00002 0.55611 0.00017 178 3PY -0.11069 -0.80261 0.11819 -0.00002 -0.41055 179 3PZ 0.00002 -0.00009 0.00001 0.60161 0.00011 180 4XX 0.00002 0.00000 0.00000 -0.55714 0.00006 181 4YY -0.00005 -0.00008 0.00001 -0.37550 0.00012 182 4ZZ 0.00003 0.00007 -0.00001 -0.55295 0.00004 183 4XY 0.09552 0.36568 -0.03349 0.00001 -0.04181 184 4XZ 0.00000 0.00004 0.00000 -0.05093 -0.00003 185 4YZ 0.09448 0.34654 -0.03852 0.00003 -0.11135 186 22 H 1S -0.00001 0.00001 0.00000 0.22973 0.00003 187 2S 0.00002 0.00001 0.00001 -0.03667 0.00005 188 23 H 1S 0.00001 0.00000 0.00000 0.22760 0.00003 189 2S 0.00003 -0.00001 0.00001 0.00609 0.00004 181 182 183 184 185 V V V V V Eigenvalues -- 4.12766 4.25202 4.26809 4.36206 4.37017 1 1 C 1S -0.19909 0.26094 -0.08449 -0.04560 0.23401 2 2S 1.36049 -1.42331 0.52514 0.31119 -1.43983 3 2PX -0.01081 0.10546 -0.01636 0.01667 0.05131 4 2PY 0.05854 -0.05468 0.03040 -0.00806 0.17045 5 2PZ 0.00892 0.06995 0.00811 0.04121 0.01015 6 3S 0.35561 -1.13006 0.30757 -0.08014 -0.43241 7 3PX -0.04335 -0.24742 0.00209 -0.07942 0.22246 8 3PY -0.02115 0.03254 -0.08942 0.01373 -0.12384 9 3PZ -0.07027 -0.16175 -0.04681 -0.08683 0.35803 10 4XX -0.78735 1.01451 -0.31937 -0.15139 0.89754 11 4YY -0.73425 0.88739 -0.30655 -0.16440 1.13764 12 4ZZ -0.78838 1.02361 -0.33896 -0.17388 0.89927 13 4XY 0.00318 -0.02562 0.00045 -0.02791 -0.02960 14 4XZ -0.01742 0.02810 -0.01099 0.00841 0.00805 15 4YZ -0.00182 -0.03113 -0.00869 -0.04186 0.00220 16 2 C 1S -0.10990 -0.06745 -0.02803 -0.12723 0.19379 17 2S 0.69586 0.34272 0.06255 0.55915 -0.67718 18 2PX -0.05144 0.09099 -0.03153 -0.00733 0.09421 19 2PY 0.04694 -0.05455 0.00655 -0.02421 0.04395 20 2PZ -0.00562 0.10238 -0.00150 0.01734 0.02713 21 3S 0.23834 0.50307 0.05729 0.68094 -1.49616 22 3PX -0.03886 -0.16180 0.10904 0.07494 0.08008 23 3PY 0.00540 0.15514 0.10796 0.10265 -0.70487 24 3PZ -0.03936 -0.19915 0.06650 -0.13903 -0.01806 25 4XX -0.38357 -0.31932 -0.04988 -0.40258 0.61304 26 4YY -0.43490 -0.27938 -0.10348 -0.49542 0.60495 27 4ZZ -0.33211 -0.22082 -0.01376 -0.40696 0.54930 28 4XY -0.03499 0.07467 0.01681 0.03137 0.05354 29 4XZ 0.07336 -0.04740 0.02945 -0.03606 -0.13774 30 4YZ 0.00684 0.09565 0.01763 0.00651 0.01181 31 3 C 1S -0.10992 -0.06751 -0.02798 -0.12694 -0.19390 32 2S 0.69641 0.34306 0.06229 0.55803 0.67753 33 2PX -0.05138 0.09100 -0.03153 -0.00717 -0.09424 34 2PY -0.04692 0.05454 -0.00655 0.02415 0.04398 35 2PZ -0.00558 0.10239 -0.00149 0.01741 -0.02711 36 3S 0.23700 0.50308 0.05722 0.67900 1.49665 37 3PX -0.03903 -0.16182 0.10913 0.07508 -0.08009 38 3PY -0.00453 -0.15500 -0.10802 -0.10178 -0.70494 39 3PZ -0.03961 -0.19928 0.06661 -0.13908 0.01768 40 4XX -0.38381 -0.31957 -0.04973 -0.40165 -0.61329 41 4YY -0.43510 -0.27954 -0.10331 -0.49448 -0.60540 42 4ZZ -0.33233 -0.22107 -0.01359 -0.40609 -0.54955 43 4XY 0.03496 -0.07465 -0.01683 -0.03146 0.05349 44 4XZ 0.07324 -0.04745 0.02943 -0.03628 0.13772 45 4YZ -0.00687 -0.09564 -0.01769 -0.00657 0.01177 46 4 C 1S -0.19906 0.26092 -0.08445 -0.04520 -0.23414 47 2S 1.35996 -1.42320 0.52489 0.30875 1.44065 48 2PX -0.01080 0.10548 -0.01636 0.01676 -0.05131 49 2PY -0.05858 0.05467 -0.03043 0.00777 0.17045 50 2PZ 0.00894 0.06996 0.00810 0.04123 -0.01010 51 3S 0.35713 -1.12980 0.30737 -0.08131 0.43261 52 3PX -0.04274 -0.24737 0.00212 -0.07920 -0.22253 53 3PY 0.02045 -0.03261 0.08958 -0.01337 -0.12376 54 3PZ -0.06976 -0.16169 -0.04677 -0.08640 -0.35812 55 4XX -0.78713 1.01444 -0.31921 -0.14985 -0.89805 56 4YY -0.73391 0.88729 -0.30636 -0.16248 -1.13811 57 4ZZ -0.78822 1.02353 -0.33880 -0.17234 -0.89979 58 4XY -0.00314 0.02560 -0.00044 0.02795 -0.02963 59 4XZ -0.01734 0.02813 -0.01099 0.00844 -0.00806 60 4YZ 0.00188 0.03112 0.00869 0.04187 0.00221 61 5 H 1S 0.08719 -0.09946 0.02928 0.04035 -0.06153 62 2S -0.18591 0.14604 -0.12013 -0.09069 0.28238 63 6 H 1S 0.08720 -0.09945 0.02926 0.04024 0.06161 64 2S -0.18564 0.14606 -0.12011 -0.09028 -0.28256 65 7 C 1S -0.19133 -0.07306 0.14511 0.25567 0.11814 66 2S 1.23058 0.54303 -0.63388 -1.30882 -0.92872 67 2PX -0.05224 -0.01536 0.00531 0.01096 0.03726 68 2PY 0.06968 0.06630 0.00612 -0.03778 0.08653 69 2PZ -0.03588 -0.00414 0.04880 0.08641 0.03199 70 3S 0.46599 -0.12368 -0.41161 -1.23907 -0.31706 71 3PX 0.05133 -0.27430 0.01888 0.02035 -0.32891 72 3PY -0.03796 -0.04783 -0.18476 0.09209 0.03820 73 3PZ -0.00299 -0.29395 -0.16520 -0.24568 0.02331 74 4XX -0.77691 -0.32377 0.50692 0.99676 0.56035 75 4YY -0.69183 -0.27531 0.44715 0.87237 0.64123 76 4ZZ -0.76269 -0.32102 0.52709 0.98179 0.52033 77 4XY 0.01169 0.00352 -0.02671 -0.04983 -0.03223 78 4XZ -0.01774 -0.06143 -0.00858 0.06508 0.00597 79 4YZ -0.00494 0.02030 0.00693 0.00398 0.00791 80 8 H 1S 0.09950 0.01257 -0.08136 -0.07084 -0.08967 81 2S -0.18712 -0.17314 0.01688 0.20796 0.13732 82 9 C 1S -0.19123 -0.07303 0.14510 0.25583 -0.11775 83 2S 1.22959 0.54279 -0.63384 -1.31003 0.92669 84 2PX -0.05206 -0.01532 0.00531 0.01101 -0.03723 85 2PY -0.06980 -0.06633 -0.00612 0.03765 0.08658 86 2PZ -0.03582 -0.00413 0.04880 0.08646 -0.03184 87 3S 0.46869 -0.12325 -0.41163 -1.23945 0.31535 88 3PX 0.05251 -0.27397 0.01882 0.01989 0.32898 89 3PY 0.03747 0.04781 0.18476 -0.09215 0.03819 90 3PZ -0.00150 -0.29366 -0.16522 -0.24570 -0.02366 91 4XX -0.77639 -0.32362 0.50688 0.99747 -0.55881 92 4YY -0.69119 -0.27513 0.44712 0.87320 -0.63989 93 4ZZ -0.76220 -0.32089 0.52705 0.98247 -0.51881 94 4XY -0.01170 -0.00350 0.02672 0.04987 -0.03217 95 4XZ -0.01760 -0.06139 -0.00859 0.06509 -0.00587 96 4YZ 0.00491 -0.02029 -0.00695 -0.00402 0.00788 97 10 H 1S 0.09941 0.01256 -0.08136 -0.07098 0.08953 98 2S -0.18668 -0.17306 0.01688 0.20814 -0.13705 99 11 H 1S 0.06190 0.03234 0.03187 0.04761 0.07625 100 2S -0.09588 -0.01856 0.01564 -0.11208 0.06922 101 12 H 1S 0.06190 0.03232 0.03189 0.04773 -0.07619 102 2S -0.09563 -0.01850 0.01559 -0.11205 -0.06934 103 13 C 1S -0.14562 -0.21554 -0.11479 -0.13164 -0.11925 104 2S 0.90777 1.08832 0.64768 0.60472 0.82049 105 2PX -0.00342 0.01853 -0.01039 -0.04724 -0.01358 106 2PY -0.02242 -0.00012 -0.01533 0.01488 0.03981 107 2PZ -0.01944 0.03379 0.03518 0.03759 0.02211 108 3S 0.48780 0.94701 0.35346 0.53385 -0.07830 109 3PX 0.01737 -0.02346 0.07095 0.18554 0.21861 110 3PY 0.06760 0.06730 0.01881 0.02663 0.13382 111 3PZ 0.08568 -0.04610 0.02136 -0.07468 0.30246 112 4XX -0.57848 -0.82316 -0.44183 -0.48395 -0.48378 113 4YY -0.50049 -0.70358 -0.39442 -0.42612 -0.56267 114 4ZZ -0.56878 -0.80139 -0.46398 -0.45533 -0.46948 115 4XY -0.00709 0.00234 0.00011 0.00631 -0.01885 116 4XZ 0.00280 0.01462 -0.01214 0.01366 0.02761 117 4YZ -0.01477 -0.01444 -0.00122 -0.04838 -0.03774 118 14 H 1S 0.06188 0.06900 0.03401 0.02826 0.03718 119 2S -0.18192 -0.21803 -0.14861 -0.26740 -0.21424 120 15 H 1S 0.05450 0.05962 0.04199 0.05715 0.08184 121 2S -0.17670 -0.22839 -0.07695 -0.01551 -0.14865 122 16 C 1S -0.14560 -0.21552 -0.11478 -0.13175 0.11900 123 2S 0.90786 1.08829 0.64751 0.60549 -0.81929 124 2PX -0.00338 0.01853 -0.01041 -0.04728 0.01353 125 2PY 0.02245 0.00013 0.01532 -0.01493 0.03979 126 2PZ -0.01940 0.03379 0.03517 0.03762 -0.02203 127 3S 0.48686 0.94673 0.35356 0.53358 0.07944 128 3PX 0.01736 -0.02332 0.07106 0.18595 -0.21845 129 3PY -0.06778 -0.06738 -0.01886 -0.02676 0.13381 130 3PZ 0.08621 -0.04598 0.02121 -0.07446 -0.30257 131 4XX -0.57842 -0.82309 -0.44176 -0.48439 0.48284 132 4YY -0.50051 -0.70351 -0.39434 -0.42666 0.56186 133 4ZZ -0.56883 -0.80138 -0.46388 -0.45575 0.46855 134 4XY 0.00710 -0.00234 -0.00012 -0.00628 -0.01888 135 4XZ 0.00274 0.01461 -0.01211 0.01374 -0.02760 136 4YZ 0.01475 0.01446 0.00125 0.04844 -0.03767 137 17 H 1S 0.06201 0.06902 0.03398 0.02827 -0.03714 138 2S -0.18207 -0.21814 -0.14864 -0.26766 0.21386 139 18 H 1S 0.05447 0.05964 0.04200 0.05729 -0.08174 140 2S -0.17678 -0.22837 -0.07690 -0.01561 0.14855 141 19 O 1S -0.01875 -0.09692 0.06214 -0.11352 0.05519 142 2S -0.04168 -0.20525 -0.03597 -0.09097 0.03455 143 2PX -0.03451 -0.00228 0.04232 0.04606 -0.02267 144 2PY 0.00353 0.02741 -0.05073 0.07975 -0.03097 145 2PZ -0.03322 -0.00119 0.03426 0.01605 -0.02039 146 3S 0.27425 1.47796 -0.67492 1.52583 -0.68432 147 3PX -0.02068 -0.14829 0.04660 -0.11361 -0.04068 148 3PY -0.10371 -0.36480 -0.07377 -0.10071 0.06044 149 3PZ 0.01879 -0.05683 0.08283 0.00381 0.00987 150 4XX -0.00354 -0.26607 0.16921 -0.44048 0.23223 151 4YY -0.07045 -0.25332 0.41473 -0.46468 0.18842 152 4ZZ -0.03446 -0.31320 0.17556 -0.43541 0.19886 153 4XY 0.04934 0.01883 -0.14323 0.02005 0.03238 154 4XZ 0.06870 0.07565 0.01345 -0.13461 0.04361 155 4YZ 0.02814 -0.01147 -0.14874 0.02485 0.02479 156 20 O 1S -0.01918 -0.09700 0.06215 -0.11346 -0.05533 157 2S -0.04232 -0.20540 -0.03595 -0.09093 -0.03465 158 2PX -0.03443 -0.00227 0.04231 0.04604 0.02273 159 2PY -0.00370 -0.02745 0.05073 -0.07972 -0.03109 160 2PZ -0.03322 -0.00120 0.03427 0.01601 0.02040 161 3S 0.27988 1.47911 -0.67510 1.52498 0.68623 162 3PX -0.02161 -0.14851 0.04663 -0.11366 0.04058 163 3PY 0.10460 0.36499 0.07372 0.10064 0.06058 164 3PZ 0.01839 -0.05686 0.08287 0.00387 -0.00980 165 4XX -0.00480 -0.26631 0.16923 -0.44020 -0.23281 166 4YY -0.07177 -0.25359 0.41471 -0.46445 -0.18900 167 4ZZ -0.03591 -0.31347 0.17565 -0.43518 -0.19940 168 4XY -0.04952 -0.01889 0.14323 -0.02006 0.03236 169 4XZ 0.06895 0.07570 0.01346 -0.13456 -0.04382 170 4YZ -0.02823 0.01146 0.14880 -0.02489 0.02476 171 21 C 1S 0.06725 -0.05261 -0.40596 0.21151 0.00016 172 2S -0.25835 0.36997 2.24843 -1.34948 -0.00100 173 2PX 0.00837 0.05112 0.11166 -0.04492 -0.00004 174 2PY 0.00004 0.00000 -0.00002 0.00001 -0.00150 175 2PZ 0.00504 0.06349 0.10707 -0.04133 -0.00003 176 3S -0.67833 -0.51281 2.05263 -1.32853 -0.00096 177 3PX 0.13189 0.20292 -0.09302 -0.02951 -0.00001 178 3PY 0.00020 0.00001 0.00000 -0.00008 0.14476 179 3PZ 0.09211 0.13856 -0.02567 -0.04794 -0.00004 180 4XX 0.21285 -0.22386 -1.53756 0.88455 0.00066 181 4YY 0.23200 -0.21245 -1.73846 0.98677 0.00072 182 4ZZ 0.22391 -0.24319 -1.56230 0.85060 0.00063 183 4XY 0.00002 0.00001 0.00001 -0.00001 0.00711 184 4XZ -0.03895 -0.03609 -0.03272 0.07873 0.00006 185 4YZ 0.00006 0.00002 -0.00002 0.00001 0.00642 186 22 H 1S 0.00037 0.06939 0.08064 -0.02108 -0.00002 187 2S 0.12999 0.03755 -0.44942 0.33234 0.00025 188 23 H 1S 0.00424 0.05870 0.08714 -0.02326 -0.00002 189 2S 0.07082 -0.04058 -0.42373 0.27732 0.00019 186 187 188 189 V V V V Eigenvalues -- 4.44857 4.48934 4.64965 4.87451 1 1 C 1S 0.04291 0.24213 0.03738 -0.11025 2 2S -0.21274 -1.19004 -0.30004 0.33665 3 2PX 0.09760 0.08941 0.01815 -0.05854 4 2PY -0.08015 0.11208 0.02022 0.02657 5 2PZ 0.08309 0.06551 0.01300 -0.07668 6 3S -0.59621 -2.23729 -0.13889 3.99622 7 3PX -0.15498 -0.42202 0.08788 1.25065 8 3PY 0.05337 -0.47933 0.09219 0.81448 9 3PZ -0.11886 -0.33623 0.07148 1.24695 10 4XX 0.21947 0.88213 0.17579 -0.40032 11 4YY 0.18410 1.09634 0.25494 -0.47323 12 4ZZ 0.22504 0.90346 0.16789 -0.40664 13 4XY -0.10515 -0.05591 -0.05225 0.12982 14 4XZ 0.07638 0.02437 0.04120 -0.07578 15 4YZ -0.07637 -0.05260 0.00127 0.11044 16 2 C 1S -0.31016 -0.01762 -0.06328 0.39728 17 2S 1.68115 0.20851 0.63530 -0.86945 18 2PX 0.01700 0.06181 0.02305 0.03931 19 2PY -0.09744 -0.04325 -0.02358 0.23823 20 2PZ 0.00166 0.06095 0.02870 -0.00257 21 3S 2.08438 0.18075 0.58302 -5.57560 22 3PX 0.10543 -0.23122 -0.07554 -0.02242 23 3PY 0.20667 0.16622 0.01751 -2.17160 24 3PZ 0.09638 -0.15249 0.18176 -0.16696 25 4XX -1.20500 -0.20719 -0.35215 1.24847 26 4YY -1.18903 -0.11207 -0.29714 1.23880 27 4ZZ -1.30351 -0.06057 -0.44314 1.26343 28 4XY 0.03526 0.04980 -0.04074 -0.05453 29 4XZ -0.10811 -0.04971 -0.03874 0.08150 30 4YZ -0.01137 0.09008 -0.02055 -0.02982 31 3 C 1S -0.31021 0.01776 0.06333 -0.39728 32 2S 1.68119 -0.20932 -0.63561 0.86930 33 2PX 0.01695 -0.06182 -0.02303 -0.03924 34 2PY 0.09742 -0.04328 -0.02359 0.23822 35 2PZ 0.00164 -0.06096 -0.02872 0.00259 36 3S 2.08475 -0.18182 -0.58323 5.57590 37 3PX 0.10557 0.23124 0.07555 0.02213 38 3PY -0.20670 0.16629 0.01746 -2.17155 39 3PZ 0.09639 0.15237 -0.18173 0.16653 40 4XX -1.20507 0.20781 0.35238 -1.24837 41 4YY -1.18915 0.11258 0.29740 -1.23878 42 4ZZ -1.30362 0.06123 0.44337 -1.26341 43 4XY -0.03522 0.04980 -0.04074 -0.05449 44 4XZ -0.10804 0.04980 0.03871 -0.08153 45 4YZ 0.01146 0.09008 -0.02058 -0.02980 46 4 C 1S 0.04270 -0.24219 -0.03738 0.11022 47 2S -0.21166 1.19032 0.30003 -0.33651 48 2PX 0.09756 -0.08946 -0.01816 0.05852 49 2PY 0.08024 0.11207 0.02021 0.02656 50 2PZ 0.08307 -0.06554 -0.01301 0.07666 51 3S -0.59474 2.23775 0.13893 -3.99617 52 3PX -0.15481 0.42206 -0.08787 -1.25049 53 3PY -0.05368 -0.47945 0.09227 0.81478 54 3PZ -0.11876 0.33627 -0.07151 -1.24674 55 4XX 0.21876 -0.88240 -0.17579 0.40022 56 4YY 0.18310 -1.09654 -0.25492 0.47305 57 4ZZ 0.22430 -0.90372 -0.16790 0.40655 58 4XY 0.10508 -0.05600 -0.05228 0.12983 59 4XZ 0.07640 -0.02443 -0.04123 0.07582 60 4YZ 0.07633 -0.05266 0.00125 0.11044 61 5 H 1S 0.00534 -0.07285 -0.00564 0.04273 62 2S 0.02413 0.06611 0.11383 0.30479 63 6 H 1S 0.00539 0.07287 0.00563 -0.04269 64 2S 0.02402 -0.06614 -0.11386 -0.30476 65 7 C 1S 0.00626 -0.17830 -0.24161 -0.21136 66 2S 0.16553 0.98133 0.91672 0.15205 67 2PX -0.00816 -0.01938 0.00519 0.08700 68 2PY -0.00341 -0.09665 -0.10305 -0.04913 69 2PZ -0.01512 -0.02678 -0.11077 -0.04975 70 3S -0.34534 1.01610 3.28317 5.19196 71 3PX 0.09549 -0.41259 0.36043 0.33788 72 3PY 0.12765 0.07954 1.05942 1.23577 73 3PZ -0.04671 -0.34426 0.93879 1.67724 74 4XX -0.07593 -0.72280 -0.85733 -0.48359 75 4YY -0.01761 -0.85051 -0.97510 -0.67533 76 4ZZ -0.02182 -0.68676 -0.83961 -0.56735 77 4XY -0.01692 0.02066 -0.00859 -0.00885 78 4XZ 0.01701 -0.07021 0.00944 0.01515 79 4YZ 0.00894 0.04284 0.04804 0.04246 80 8 H 1S 0.03105 -0.03384 0.07912 -0.01538 81 2S 0.07576 -0.31709 0.14420 0.19381 82 9 C 1S 0.00637 0.17839 0.24159 0.21140 83 2S 0.16507 -0.98180 -0.91669 -0.15208 84 2PX -0.00812 0.01937 -0.00520 -0.08698 85 2PY 0.00336 -0.09665 -0.10304 -0.04917 86 2PZ -0.01511 0.02680 0.11074 0.04975 87 3S -0.34604 -1.01645 -3.28306 -5.19239 88 3PX 0.09586 0.41258 -0.36038 -0.33779 89 3PY -0.12753 0.07951 1.05951 1.23614 90 3PZ -0.04658 0.34421 -0.93846 -1.67718 91 4XX -0.07555 0.72317 0.85727 0.48368 92 4YY -0.01716 0.85080 0.97504 0.67542 93 4ZZ -0.02145 0.68712 0.83957 0.56750 94 4XY 0.01693 0.02066 -0.00859 -0.00884 95 4XZ 0.01707 0.07022 -0.00944 -0.01513 96 4YZ -0.00892 0.04288 0.04808 0.04247 97 10 H 1S 0.03108 0.03381 -0.07910 0.01535 98 2S 0.07591 0.31714 -0.14414 -0.19379 99 11 H 1S 0.05467 -0.03351 -0.00482 0.08320 100 2S -0.29992 -0.04590 0.07291 0.13425 101 12 H 1S 0.05468 0.03348 0.00481 -0.08322 102 2S -0.29986 0.04603 -0.07281 -0.13433 103 13 C 1S 0.16800 0.21048 -0.29790 0.02103 104 2S -0.86766 -1.00740 1.24074 -0.07127 105 2PX -0.01012 -0.02444 -0.02140 -0.03681 106 2PY 0.02351 -0.03248 0.02922 0.01343 107 2PZ -0.07698 -0.03355 0.10518 0.09486 108 3S -1.27597 -1.69215 2.92595 -2.19365 109 3PX 0.00803 0.11101 0.25116 0.69991 110 3PY -0.12526 0.16538 -0.45994 0.12979 111 3PZ 0.23331 0.09177 -0.39000 0.65231 112 4XX 0.64210 0.75599 -1.00222 0.04237 113 4YY 0.57657 0.86653 -1.18728 0.08411 114 4ZZ 0.75192 0.74089 -1.07432 0.10623 115 4XY -0.02900 -0.02892 0.00100 -0.03453 116 4XZ 0.05156 -0.00090 -0.01518 0.05016 117 4YZ -0.09803 -0.01049 0.07549 -0.09364 118 14 H 1S -0.01869 -0.00392 -0.06363 0.04793 119 2S 0.21774 0.17494 -0.41160 -0.18190 120 15 H 1S -0.01389 0.00438 0.00312 0.14580 121 2S 0.13798 0.27340 -0.14866 0.16920 122 16 C 1S 0.16796 -0.21060 0.29791 -0.02102 123 2S -0.86749 1.00801 -1.24074 0.07124 124 2PX -0.01012 0.02443 0.02139 0.03682 125 2PY -0.02349 -0.03248 0.02925 0.01345 126 2PZ -0.07698 0.03358 -0.10518 -0.09487 127 3S -1.27549 1.69309 -2.92601 2.19356 128 3PX 0.00799 -0.11092 -0.25118 -0.70015 129 3PY 0.12519 0.16529 -0.46003 0.12995 130 3PZ 0.23326 -0.09188 0.39000 -0.65217 131 4XX 0.64199 -0.75647 1.00223 -0.04234 132 4YY 0.57638 -0.86694 1.18728 -0.08406 133 4ZZ 0.75180 -0.74142 1.07435 -0.10622 134 4XY 0.02899 -0.02894 0.00100 -0.03455 135 4XZ 0.05160 0.00087 0.01518 -0.05014 136 4YZ 0.09798 -0.01055 0.07548 -0.09365 137 17 H 1S -0.01871 0.00393 0.06364 -0.04795 138 2S 0.21773 -0.17518 0.41166 0.18204 139 18 H 1S -0.01389 -0.00434 -0.00314 -0.14580 140 2S 0.13787 -0.27348 0.14862 -0.16924 141 19 O 1S 0.02247 -0.02135 -0.07043 -0.15857 142 2S 0.01413 0.04378 -0.12983 -0.41044 143 2PX 0.00745 0.03176 0.02758 0.06403 144 2PY -0.01810 0.02829 0.03197 0.06994 145 2PZ 0.01784 0.00970 0.01486 0.00949 146 3S -0.30182 0.07692 1.41344 3.01490 147 3PX -0.05689 0.15152 -0.21133 -0.68384 148 3PY 0.08099 0.00397 -0.18122 -0.45750 149 3PZ -0.09210 0.14396 -0.03799 -0.20518 150 4XX 0.09217 -0.15373 -0.24671 -0.44274 151 4YY 0.09750 -0.07922 -0.24794 -0.51732 152 4ZZ 0.06834 -0.10335 -0.25732 -0.55334 153 4XY -0.02042 -0.06393 -0.02899 0.03263 154 4XZ 0.02568 -0.09107 -0.09142 0.00222 155 4YZ -0.01584 -0.05792 -0.02230 -0.00449 156 20 O 1S 0.02245 0.02130 0.07046 0.15858 157 2S 0.01406 -0.04383 0.12988 0.41042 158 2PX 0.00745 -0.03175 -0.02759 -0.06404 159 2PY 0.01809 0.02827 0.03198 0.06994 160 2PZ 0.01785 -0.00969 -0.01485 -0.00946 161 3S -0.30146 -0.07634 -1.41380 -3.01490 162 3PX -0.05703 -0.15154 0.21136 0.68384 163 3PY -0.08092 0.00408 -0.18131 -0.45749 164 3PZ -0.09224 -0.14390 0.03791 0.20504 165 4XX 0.09216 0.15357 0.24680 0.44275 166 4YY 0.09743 0.07908 0.24802 0.51738 167 4ZZ 0.06828 0.10317 0.25740 0.55335 168 4XY 0.02037 -0.06395 -0.02901 0.03263 169 4XZ 0.02575 0.09101 0.09142 -0.00221 170 4YZ 0.01581 -0.05792 -0.02231 -0.00449 171 21 C 1S -0.08864 0.00003 0.00001 -0.00001 172 2S 0.39751 -0.00015 -0.00003 0.00001 173 2PX 0.04051 -0.00001 -0.00001 0.00001 174 2PY -0.00001 -0.01241 -0.02389 -0.07390 175 2PZ -0.00769 0.00000 -0.00001 0.00000 176 3S 0.79373 -0.00027 0.00003 0.00011 177 3PX -0.21544 0.00004 0.00001 -0.00005 178 3PY -0.00002 -0.15142 -0.07404 -0.10263 179 3PZ 0.06610 -0.00004 -0.00002 0.00000 180 4XX -0.33206 0.00011 0.00003 -0.00002 181 4YY -0.33345 0.00012 0.00004 -0.00003 182 4ZZ -0.31767 0.00010 0.00003 -0.00004 183 4XY 0.00000 0.01474 -0.01886 0.00688 184 4XZ 0.00226 0.00001 0.00000 0.00001 185 4YZ 0.00000 -0.00054 -0.02227 -0.04361 186 22 H 1S -0.02609 0.00001 -0.00001 -0.00001 187 2S -0.23885 0.00008 0.00000 -0.00004 188 23 H 1S 0.02022 0.00000 -0.00001 0.00000 189 2S -0.02663 0.00002 -0.00001 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.06213 0.32496 3 2PX 0.00133 0.00226 0.36896 4 2PY 0.00053 0.00162 0.00011 0.41335 5 2PZ -0.00083 0.00777 0.03333 -0.00266 0.39022 6 3S -0.16067 0.24765 -0.01951 0.01123 -0.02947 7 3PX 0.00664 -0.02276 0.18139 0.01273 -0.07523 8 3PY 0.00378 -0.01621 0.01321 0.13842 -0.02578 9 3PZ 0.00494 -0.01459 -0.05968 -0.00572 0.16792 10 4XX -0.01431 -0.00947 0.00801 -0.00593 -0.00344 11 4YY -0.01700 -0.00308 -0.00427 0.01307 -0.00039 12 4ZZ -0.01612 -0.00535 -0.00689 -0.01026 -0.00257 13 4XY -0.00088 0.00123 -0.00498 0.00025 -0.01075 14 4XZ -0.00455 0.00944 -0.00068 -0.00920 -0.00219 15 4YZ -0.00203 0.00342 -0.00949 -0.00195 -0.01031 16 2 C 1S 0.01788 -0.03602 -0.05991 0.03621 -0.04301 17 2S -0.03384 0.06176 0.12166 -0.07536 0.08347 18 2PX 0.05514 -0.11749 0.00710 0.13526 -0.24258 19 2PY -0.03906 0.07547 0.13787 -0.05076 0.06405 20 2PZ 0.04364 -0.08980 -0.21174 0.08013 -0.01511 21 3S -0.00917 0.03347 0.13110 -0.05002 0.09080 22 3PX 0.01230 -0.03508 0.04975 0.06232 -0.12907 23 3PY -0.00984 0.02574 0.05357 -0.00541 0.02378 24 3PZ 0.00436 -0.01208 -0.09571 0.03267 0.02879 25 4XX -0.00196 0.00317 -0.01090 -0.00515 0.00700 26 4YY 0.00153 -0.00338 -0.00154 0.01234 -0.00144 27 4ZZ 0.00017 -0.00118 0.00180 -0.00099 -0.01328 28 4XY 0.00334 -0.00665 -0.00345 -0.00259 -0.00806 29 4XZ -0.00415 0.00766 0.00321 -0.00661 0.00046 30 4YZ 0.00299 -0.00599 -0.00806 -0.00166 -0.00179 31 3 C 1S -0.00340 0.00831 0.00083 0.01224 0.00587 32 2S 0.00823 -0.01879 -0.00174 -0.03290 -0.01501 33 2PX -0.00832 0.02655 -0.00638 0.03169 0.02711 34 2PY -0.01167 0.02675 0.00246 0.03374 0.00710 35 2PZ -0.00446 0.01369 0.02038 0.01505 -0.00551 36 3S 0.00597 -0.02039 -0.03770 -0.02415 -0.04547 37 3PX -0.00436 0.01395 -0.00490 0.01849 0.03621 38 3PY -0.00283 0.01068 0.00152 -0.00564 0.01117 39 3PZ -0.00411 0.00852 0.03958 0.02545 -0.01414 40 4XX 0.00055 -0.00122 -0.00654 -0.00245 0.00489 41 4YY -0.00184 0.00439 0.00163 0.00978 0.00043 42 4ZZ 0.00071 -0.00116 0.00388 -0.00241 -0.00350 43 4XY -0.00099 0.00185 -0.00106 0.00569 0.00147 44 4XZ 0.00063 -0.00122 0.00247 -0.00138 -0.00179 45 4YZ -0.00075 0.00145 0.00231 0.00452 -0.00111 46 4 C 1S 0.01672 -0.03254 0.00478 -0.07797 -0.00360 47 2S -0.03254 0.05577 -0.01027 0.16058 0.00092 48 2PX 0.00479 -0.01029 0.11572 -0.00853 -0.08833 49 2PY 0.07797 -0.16058 0.00847 -0.31237 -0.00042 50 2PZ -0.00359 0.00090 -0.08833 0.00038 0.08702 51 3S -0.00468 0.03451 -0.00796 0.12660 0.05755 52 3PX 0.00094 0.00533 0.08530 -0.01488 -0.03723 53 3PY 0.01400 -0.04349 0.01551 -0.09114 -0.01192 54 3PZ -0.00371 0.00939 -0.04784 -0.01856 0.07391 55 4XX 0.00249 -0.00552 0.00010 -0.00873 -0.00017 56 4YY -0.00695 0.01218 0.00109 0.00580 0.00050 57 4ZZ 0.00269 -0.00612 0.00091 -0.00925 -0.00155 58 4XY -0.00016 -0.00021 -0.01297 -0.00145 0.00018 59 4XZ 0.00058 -0.00150 0.00061 -0.00312 0.00043 60 4YZ -0.00018 -0.00010 -0.00005 0.00022 -0.01358 61 5 H 1S -0.06016 0.11224 -0.13266 -0.13074 -0.18749 62 2S -0.01303 0.02496 -0.12152 -0.11783 -0.18087 63 6 H 1S 0.01228 -0.02562 0.01875 -0.04295 0.01318 64 2S 0.01464 -0.02568 0.03388 -0.08634 0.03937 65 7 C 1S -0.00178 0.00269 0.00919 0.00007 -0.00379 66 2S 0.00265 -0.00452 -0.02100 0.00007 0.01060 67 2PX -0.00503 0.01912 0.03137 0.00231 -0.00562 68 2PY -0.00170 0.00504 0.01827 0.00155 -0.01159 69 2PZ 0.00224 -0.00609 -0.00582 -0.00213 -0.00874 70 3S 0.00362 -0.01131 -0.05395 0.00009 0.02764 71 3PX -0.00660 0.01009 0.00585 0.00333 0.00107 72 3PY -0.00256 0.00680 0.01974 -0.00114 -0.01112 73 3PZ 0.00154 -0.01149 -0.02471 -0.00222 -0.00968 74 4XX -0.00079 0.00083 0.00598 0.00039 -0.00412 75 4YY -0.00013 -0.00023 -0.00212 0.00021 0.00109 76 4ZZ -0.00029 0.00012 -0.00135 0.00021 0.00082 77 4XY 0.00016 -0.00026 0.00433 0.00101 -0.00386 78 4XZ -0.00048 0.00093 -0.00196 -0.00047 0.00187 79 4YZ 0.00029 -0.00044 -0.00517 -0.00091 0.00430 80 8 H 1S 0.00083 -0.00296 -0.02682 -0.00212 0.02058 81 2S 0.00005 -0.00132 -0.01967 -0.00411 0.00494 82 9 C 1S -0.00069 0.00137 0.01089 0.00262 -0.00738 83 2S 0.00058 -0.00173 -0.02272 -0.00401 0.01701 84 2PX -0.00297 0.00820 0.07780 0.01576 -0.05629 85 2PY -0.00009 -0.00136 -0.01162 -0.00430 0.01176 86 2PZ 0.00128 -0.00391 -0.05906 -0.01021 0.04328 87 3S 0.00390 -0.00677 -0.05255 -0.01291 0.03694 88 3PX -0.00129 0.00638 0.05985 0.01204 -0.04004 89 3PY -0.00151 0.00182 -0.02886 -0.00197 0.02420 90 3PZ 0.00188 -0.00093 -0.04678 -0.01428 0.04463 91 4XX -0.00022 0.00029 0.00077 0.00019 0.00000 92 4YY -0.00006 0.00020 -0.00040 0.00036 0.00041 93 4ZZ -0.00029 0.00039 0.00168 0.00028 -0.00081 94 4XY 0.00007 -0.00073 -0.00112 -0.00003 -0.00003 95 4XZ -0.00015 0.00017 0.00113 0.00034 -0.00070 96 4YZ -0.00021 0.00063 0.00166 0.00047 -0.00061 97 10 H 1S 0.00040 -0.00107 0.00591 -0.00079 -0.00432 98 2S 0.00059 -0.00059 0.02536 -0.00062 -0.01693 99 11 H 1S -0.00849 0.01865 0.00146 0.03521 0.00130 100 2S -0.01195 0.02528 0.01056 0.06878 0.00305 101 12 H 1S 0.01211 -0.02454 -0.02454 0.03576 -0.01200 102 2S 0.01361 -0.02472 -0.04780 0.07143 -0.01045 103 13 C 1S -0.00267 0.00503 0.00128 0.00375 0.00577 104 2S 0.00479 -0.00883 0.00214 -0.00681 -0.01508 105 2PX -0.00207 0.00444 -0.00674 0.00763 0.00881 106 2PY -0.00390 0.00856 0.02848 -0.01161 0.00381 107 2PZ -0.00787 0.01255 -0.01132 0.02367 0.02037 108 3S 0.01324 -0.02297 -0.02357 -0.03017 -0.00945 109 3PX -0.00105 0.00171 -0.00051 0.00183 0.00166 110 3PY -0.00348 0.00737 0.02761 -0.00892 -0.00192 111 3PZ -0.00485 0.00736 -0.00614 0.02432 0.00452 112 4XX -0.00029 0.00034 -0.00037 -0.00022 0.00077 113 4YY -0.00010 0.00024 0.00061 0.00192 -0.00177 114 4ZZ 0.00024 -0.00041 0.00010 -0.00197 0.00059 115 4XY 0.00007 -0.00035 -0.00023 0.00100 -0.00059 116 4XZ 0.00019 -0.00044 0.00102 -0.00088 -0.00064 117 4YZ 0.00020 -0.00081 -0.00128 0.00015 -0.00008 118 14 H 1S -0.00059 0.00017 0.00193 0.00229 -0.00061 119 2S -0.00092 -0.00024 0.00533 0.00698 -0.00760 120 15 H 1S -0.00137 0.00184 -0.00285 -0.00018 0.00657 121 2S -0.00228 0.00336 -0.01502 -0.00379 0.01956 122 16 C 1S -0.00300 0.00562 0.00514 -0.00155 0.01145 123 2S 0.00649 -0.01505 -0.01444 0.00592 -0.02805 124 2PX -0.00840 0.02187 -0.00068 -0.01088 0.03290 125 2PY -0.00131 0.00318 0.00228 0.00421 0.00688 126 2PZ -0.01208 0.03132 0.04903 -0.00703 0.02307 127 3S 0.00759 -0.01647 0.00174 -0.01091 -0.07811 128 3PX -0.00455 0.00904 -0.00128 -0.00744 0.01497 129 3PY -0.00411 0.00872 0.00734 0.00450 0.02096 130 3PZ -0.00802 0.01864 0.04076 0.00837 0.02261 131 4XX -0.00114 0.00235 -0.00086 -0.00219 0.00526 132 4YY 0.00068 -0.00152 -0.00310 0.00171 -0.00200 133 4ZZ -0.00030 0.00016 0.00630 -0.00095 -0.00133 134 4XY 0.00024 -0.00073 -0.00134 -0.00013 0.00012 135 4XZ -0.00130 0.00292 -0.00157 -0.00304 0.00928 136 4YZ 0.00054 -0.00141 -0.00384 0.00173 -0.00056 137 17 H 1S -0.00759 0.01927 0.00233 -0.01533 0.03244 138 2S -0.01116 0.02904 -0.00206 -0.02105 0.07096 139 18 H 1S 0.00157 -0.00346 0.02933 0.00309 -0.02865 140 2S 0.00141 -0.00404 0.02931 -0.00014 -0.02535 141 19 O 1S 0.00003 0.00038 -0.00239 -0.00041 0.00198 142 2S 0.00010 -0.00105 0.00425 0.00032 -0.00298 143 2PX 0.00146 -0.00392 -0.04302 -0.00710 0.03014 144 2PY 0.00082 0.00067 0.00103 -0.00082 -0.00200 145 2PZ -0.00083 0.00297 0.03259 0.00411 -0.02205 146 3S -0.00062 -0.00216 0.01710 0.00387 -0.01806 147 3PX 0.00134 -0.00261 -0.03878 -0.00824 0.03032 148 3PY 0.00076 0.00013 0.00031 -0.00031 -0.00157 149 3PZ -0.00103 0.00346 0.03012 0.00421 -0.01983 150 4XX 0.00009 -0.00010 -0.00275 -0.00069 0.00236 151 4YY 0.00004 0.00005 -0.00045 -0.00012 0.00073 152 4ZZ 0.00015 -0.00011 0.00128 -0.00009 -0.00096 153 4XY -0.00003 0.00009 0.00141 0.00026 -0.00123 154 4XZ 0.00002 -0.00004 0.00042 0.00002 -0.00035 155 4YZ -0.00002 0.00009 -0.00003 0.00013 0.00002 156 20 O 1S 0.00025 -0.00139 -0.00322 0.00047 0.00087 157 2S -0.00129 0.00317 0.00263 -0.00153 0.00027 158 2PX 0.00317 -0.01246 -0.00852 0.00184 -0.00689 159 2PY 0.00082 0.00223 0.00005 0.00070 -0.00066 160 2PZ -0.00062 0.00105 0.00173 0.00194 0.00446 161 3S 0.00114 0.00790 0.03873 -0.00182 -0.01429 162 3PX 0.00189 -0.01050 -0.01370 0.00021 -0.00372 163 3PY 0.00093 0.00179 0.00430 0.00012 -0.00182 164 3PZ -0.00173 0.00208 -0.00205 0.00177 0.00526 165 4XX -0.00008 -0.00055 -0.00230 -0.00019 0.00099 166 4YY -0.00033 -0.00005 -0.00142 -0.00003 0.00070 167 4ZZ -0.00035 0.00000 -0.00131 -0.00040 0.00115 168 4XY 0.00003 -0.00064 -0.00059 0.00017 -0.00032 169 4XZ 0.00017 0.00006 0.00018 -0.00001 0.00009 170 4YZ -0.00007 -0.00021 -0.00132 -0.00016 0.00089 171 21 C 1S -0.00034 0.00050 0.00186 -0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00525 0.00022 0.00168 173 2PX -0.00089 0.00226 0.00497 -0.00063 -0.00143 174 2PY -0.00109 0.00156 0.00104 -0.00156 0.00200 175 2PZ 0.00032 0.00003 0.00697 0.00135 -0.00802 176 3S 0.00165 -0.00332 -0.01102 0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 -0.00139 -0.00356 178 3PY -0.00028 0.00057 0.00141 -0.00024 -0.00167 179 3PZ -0.00027 0.00123 0.01152 0.00190 -0.00960 180 4XX -0.00023 0.00067 0.00161 -0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 -0.00012 0.00031 183 4XY -0.00002 0.00031 -0.00120 -0.00028 0.00135 184 4XZ -0.00003 0.00015 0.00061 0.00025 -0.00047 185 4YZ 0.00011 -0.00011 0.00132 0.00029 -0.00148 186 22 H 1S 0.00063 -0.00138 -0.00488 -0.00007 0.00085 187 2S 0.00066 -0.00226 -0.01325 -0.00431 0.00874 188 23 H 1S -0.00094 0.00273 0.00763 0.00022 -0.00253 189 2S -0.00200 0.00547 0.01683 0.00112 -0.00554 6 7 8 9 10 6 3S 0.25008 7 3PX -0.00530 0.11998 8 3PY 0.00772 0.02130 0.06236 9 3PZ -0.01273 -0.06577 -0.01395 0.09329 10 4XX -0.00562 0.00526 0.00006 -0.00248 0.00092 11 4YY -0.00311 -0.00157 0.00297 0.00079 -0.00023 12 4ZZ -0.00246 -0.00264 -0.00301 0.00047 0.00022 13 4XY 0.00261 0.00016 -0.00037 -0.00330 -0.00019 14 4XZ 0.00814 -0.00040 -0.00261 -0.00111 -0.00007 15 4YZ 0.00706 -0.00159 0.00072 -0.00212 0.00003 16 2 C 1S 0.01166 -0.00739 0.00605 0.00475 -0.00160 17 2S 0.01682 0.03363 -0.00950 0.00613 0.00278 18 2PX -0.04580 0.07529 0.09236 -0.09987 0.00836 19 2PY 0.10482 0.06145 0.00966 0.00562 0.00424 20 2PZ -0.05015 -0.08999 0.03205 0.03879 -0.00521 21 3S -0.02630 0.02878 -0.00108 0.00199 0.00396 22 3PX 0.00785 0.06574 0.05178 -0.06093 0.00568 23 3PY 0.01881 0.01760 0.00217 -0.00261 0.00159 24 3PZ -0.00662 -0.05089 -0.00022 0.03337 -0.00483 25 4XX 0.00431 -0.00751 -0.00330 0.00592 -0.00025 26 4YY -0.00596 -0.00072 0.00312 -0.00082 -0.00024 27 4ZZ 0.00226 0.00471 0.00133 -0.00632 0.00025 28 4XY -0.00401 0.00042 0.00006 -0.00233 0.00028 29 4XZ 0.00598 0.00115 -0.00283 -0.00064 -0.00009 30 4YZ -0.00437 -0.00323 0.00034 0.00096 0.00001 31 3 C 1S -0.00303 -0.00672 0.00510 -0.00511 0.00018 32 2S -0.01977 0.00622 -0.01885 -0.00130 -0.00040 33 2PX -0.05034 -0.04990 -0.02123 -0.00967 -0.00314 34 2PY 0.09132 0.00085 0.05079 -0.00106 0.00096 35 2PZ -0.01050 0.00961 0.00766 -0.02947 0.00187 36 3S -0.00893 -0.00719 -0.01227 -0.00388 0.00002 37 3PX -0.03722 -0.03354 -0.01960 0.00655 -0.00305 38 3PY 0.02368 -0.00136 0.00590 0.00062 -0.00037 39 3PZ 0.01302 0.03089 0.01855 -0.02248 0.00162 40 4XX -0.00039 -0.00408 -0.00039 0.00387 0.00008 41 4YY 0.00672 0.00057 0.00498 -0.00061 -0.00015 42 4ZZ -0.00419 0.00209 -0.00247 -0.00267 0.00001 43 4XY 0.00341 0.00024 0.00201 0.00151 -0.00021 44 4XZ -0.00159 0.00231 -0.00038 -0.00107 0.00001 45 4YZ 0.00237 0.00190 0.00139 -0.00022 -0.00008 46 4 C 1S -0.00467 0.00094 -0.01400 -0.00371 0.00249 47 2S 0.03450 0.00533 0.04348 0.00940 -0.00552 48 2PX -0.00798 0.08530 -0.01553 -0.04784 0.00011 49 2PY -0.12660 0.01486 -0.09114 0.01854 0.00873 50 2PZ 0.05752 -0.03723 0.01190 0.07391 -0.00017 51 3S -0.01750 -0.01591 0.01403 0.02529 -0.00630 52 3PX -0.01591 0.04726 -0.01988 -0.03342 -0.00086 53 3PY -0.01404 0.01987 -0.01363 0.00058 0.00383 54 3PZ 0.02529 -0.03342 -0.00058 0.04481 0.00015 55 4XX -0.00630 -0.00086 -0.00383 0.00015 0.00022 56 4YY 0.01205 -0.00009 0.00269 -0.00090 -0.00029 57 4ZZ -0.00574 0.00114 -0.00259 -0.00106 0.00036 58 4XY 0.00225 -0.00623 -0.00083 0.00341 -0.00031 59 4XZ -0.00359 0.00029 -0.00186 0.00022 0.00000 60 4YZ 0.00428 0.00435 0.00192 -0.00545 0.00020 61 5 H 1S 0.11509 -0.03242 -0.03911 -0.05972 -0.00192 62 2S 0.05423 -0.01789 -0.02557 -0.05144 0.00069 63 6 H 1S -0.06039 -0.00249 -0.01989 -0.00279 0.00081 64 2S -0.06761 -0.00573 -0.03824 0.00226 0.00160 65 7 C 1S 0.00660 0.00950 -0.00149 -0.00354 -0.00071 66 2S -0.01526 -0.02240 0.00030 0.00661 0.00088 67 2PX -0.01134 0.02165 -0.01372 -0.02091 -0.00527 68 2PY 0.00914 0.01859 -0.00229 -0.01558 -0.00107 69 2PZ -0.00462 -0.01002 0.00721 0.00057 0.00439 70 3S -0.00266 -0.04284 0.01054 0.02490 0.00169 71 3PX -0.00190 0.00789 -0.00921 -0.00564 -0.00394 72 3PY 0.00725 0.01495 -0.00064 -0.01187 -0.00085 73 3PZ 0.00412 -0.01272 0.00996 0.00643 0.00308 74 4XX -0.00147 0.00315 0.00123 -0.00385 0.00026 75 4YY 0.00113 -0.00074 -0.00027 0.00119 -0.00010 76 4ZZ 0.00123 -0.00018 -0.00052 0.00131 -0.00016 77 4XY 0.00143 0.00423 0.00157 -0.00243 0.00005 78 4XZ -0.00108 -0.00206 -0.00124 0.00098 -0.00017 79 4YZ -0.00187 -0.00491 -0.00049 0.00297 -0.00001 80 8 H 1S -0.00649 -0.02163 -0.00339 0.01689 -0.00102 81 2S -0.00201 -0.01155 -0.00512 0.00920 -0.00139 82 9 C 1S 0.00207 0.00807 0.00240 -0.00513 -0.00017 83 2S 0.00405 -0.01432 -0.00315 0.01321 0.00011 84 2PX 0.03490 0.07598 0.02113 -0.03844 -0.00104 85 2PY -0.00095 -0.01105 0.00159 0.01328 0.00105 86 2PZ -0.02182 -0.05767 -0.01044 0.03310 0.00011 87 3S -0.01672 -0.04058 -0.01632 0.02603 0.00024 88 3PX 0.01873 0.05287 0.01492 -0.03147 0.00003 89 3PY 0.00030 -0.02554 0.00055 0.01794 0.00019 90 3PZ -0.02369 -0.04984 -0.01446 0.02776 -0.00002 91 4XX -0.00099 -0.00035 -0.00038 0.00045 -0.00005 92 4YY -0.00034 -0.00066 0.00015 -0.00027 0.00002 93 4ZZ 0.00145 0.00194 0.00056 -0.00077 -0.00002 94 4XY 0.00062 -0.00072 0.00100 0.00075 0.00027 95 4XZ 0.00230 0.00173 0.00120 0.00001 0.00005 96 4YZ 0.00014 0.00124 -0.00023 -0.00098 -0.00026 97 10 H 1S 0.00813 0.00939 0.00345 -0.00179 0.00094 98 2S 0.00617 0.02183 0.00527 -0.01227 0.00117 99 11 H 1S 0.05609 0.00088 0.03258 -0.00069 -0.00029 100 2S 0.06422 0.00666 0.04800 -0.00210 -0.00007 101 12 H 1S -0.06200 -0.01712 0.00229 -0.00667 -0.00145 102 2S -0.05922 -0.02896 0.00593 -0.00120 -0.00308 103 13 C 1S 0.01091 0.00010 0.00349 0.00343 0.00000 104 2S -0.02105 0.00217 -0.00597 -0.00990 0.00002 105 2PX 0.01311 -0.00580 0.01726 0.00098 0.00032 106 2PY 0.01905 0.01993 -0.00709 -0.00331 0.00082 107 2PZ 0.07872 0.00222 0.02448 0.03398 -0.00066 108 3S -0.06109 -0.01894 -0.02945 -0.00435 -0.00152 109 3PX 0.00820 -0.00075 0.00912 -0.00002 0.00052 110 3PY 0.01690 0.01748 -0.00055 -0.00540 0.00108 111 3PZ 0.04098 0.00212 0.01699 0.01556 -0.00033 112 4XX 0.00343 0.00067 0.00109 0.00115 0.00006 113 4YY 0.00111 0.00062 0.00183 -0.00139 0.00004 114 4ZZ -0.00283 -0.00075 -0.00254 0.00033 -0.00006 115 4XY -0.00078 -0.00013 0.00123 -0.00081 -0.00002 116 4XZ -0.00001 0.00164 0.00060 -0.00082 0.00009 117 4YZ 0.00127 0.00001 0.00086 0.00131 0.00003 118 14 H 1S 0.01949 0.00705 0.01407 0.00038 0.00055 119 2S 0.02803 0.01616 0.02154 -0.00397 0.00080 120 15 H 1S 0.02056 0.00050 -0.00488 0.01533 -0.00054 121 2S 0.01847 -0.01192 -0.00768 0.02316 -0.00055 122 16 C 1S 0.00522 0.00086 -0.00403 0.00805 -0.00046 123 2S -0.00898 0.00033 0.00849 -0.01522 0.00036 124 2PX 0.02769 -0.00836 -0.02937 0.02849 -0.00027 125 2PY -0.00917 -0.00778 0.00648 0.00236 -0.00009 126 2PZ 0.00219 0.01027 -0.03196 -0.00731 -0.00133 127 3S 0.01674 0.02532 0.02143 -0.03850 0.00276 128 3PX 0.00630 -0.00640 -0.01540 0.01190 -0.00006 129 3PY 0.01091 -0.00283 0.00708 0.00932 0.00007 130 3PZ -0.00609 0.00784 -0.01122 -0.00484 -0.00042 131 4XX 0.00156 -0.00186 -0.00297 0.00260 -0.00019 132 4YY -0.00276 -0.00146 -0.00003 -0.00033 -0.00015 133 4ZZ 0.00089 0.00367 0.00189 -0.00193 0.00036 134 4XY -0.00124 -0.00085 0.00104 -0.00037 -0.00004 135 4XZ 0.00203 -0.00284 -0.00235 0.00493 -0.00027 136 4YZ 0.00073 -0.00128 0.00183 0.00127 -0.00005 137 17 H 1S 0.01769 -0.00669 -0.02873 0.01867 -0.00089 138 2S 0.02302 -0.01669 -0.03782 0.03878 -0.00252 139 18 H 1S -0.01229 0.01935 0.00435 -0.03018 0.00081 140 2S -0.01121 0.01789 0.00455 -0.02564 0.00164 141 19 O 1S -0.00543 -0.00314 -0.00232 0.00044 0.00000 142 2S 0.01365 0.00674 0.00621 0.00084 0.00009 143 2PX -0.02271 -0.04385 -0.01548 0.02318 0.00031 144 2PY -0.01673 -0.00767 -0.00397 -0.01234 0.00001 145 2PZ 0.01044 0.03157 0.00332 -0.02613 -0.00068 146 3S 0.01897 0.01955 0.00641 -0.00832 -0.00044 147 3PX -0.01852 -0.03920 -0.01307 0.02231 0.00021 148 3PY -0.01304 -0.00583 -0.00226 -0.00875 0.00012 149 3PZ 0.01211 0.02957 0.00470 -0.02175 -0.00053 150 4XX -0.00048 -0.00241 -0.00063 0.00160 0.00002 151 4YY 0.00033 -0.00017 0.00018 0.00088 0.00002 152 4ZZ -0.00012 0.00105 0.00029 -0.00081 0.00007 153 4XY 0.00098 0.00170 0.00061 -0.00083 -0.00003 154 4XZ 0.00059 0.00058 0.00016 -0.00001 0.00001 155 4YZ 0.00005 -0.00005 -0.00005 0.00032 -0.00003 156 20 O 1S 0.00079 -0.00142 0.00426 0.00192 0.00007 157 2S -0.00745 -0.00210 -0.00988 -0.00330 -0.00017 158 2PX -0.01265 -0.00816 0.01627 -0.00863 0.00235 159 2PY -0.03844 -0.01578 0.00470 -0.01122 0.00047 160 2PZ 0.04570 0.02053 -0.00925 0.01853 -0.00184 161 3S 0.00169 0.02452 -0.01277 -0.01834 -0.00011 162 3PX -0.01066 -0.01122 0.01247 -0.00387 0.00200 163 3PY -0.02535 -0.00766 0.00281 -0.00921 0.00036 164 3PZ 0.03136 0.01283 -0.00865 0.01389 -0.00202 165 4XX 0.00069 -0.00147 0.00013 0.00156 0.00013 166 4YY -0.00216 -0.00173 0.00044 0.00007 0.00000 167 4ZZ -0.00044 -0.00103 -0.00032 0.00067 -0.00012 168 4XY 0.00004 -0.00020 0.00066 -0.00002 0.00009 169 4XZ -0.00101 -0.00032 -0.00012 -0.00034 -0.00002 170 4YZ 0.00163 -0.00030 -0.00037 0.00151 -0.00002 171 21 C 1S 0.00279 0.00243 -0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00495 0.00172 0.00179 0.00027 173 2PX 0.01184 0.00675 -0.00378 -0.00028 -0.00038 174 2PY 0.00972 0.00404 -0.00215 0.00347 -0.00024 175 2PZ -0.00517 0.00460 0.00089 -0.00843 -0.00017 176 3S -0.00761 -0.00954 0.00351 0.00353 0.00052 177 3PX 0.00088 0.00233 -0.00134 -0.00239 0.00000 178 3PY -0.00171 0.00068 -0.00043 -0.00243 0.00004 179 3PZ 0.00307 0.01175 0.00035 -0.00791 -0.00057 180 4XX 0.00205 0.00194 -0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 -0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 0.00042 -0.00013 0.00010 183 4XY -0.00118 -0.00160 -0.00109 0.00084 -0.00006 184 4XZ -0.00047 0.00030 0.00028 -0.00039 -0.00001 185 4YZ -0.00189 0.00040 0.00074 -0.00206 0.00009 186 22 H 1S -0.01206 -0.00794 0.00186 -0.00143 0.00039 187 2S -0.01737 -0.01861 0.00056 0.00370 0.00096 188 23 H 1S 0.01089 0.00929 -0.00200 -0.00085 -0.00050 189 2S 0.01796 0.01861 -0.00258 -0.00354 -0.00101 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00019 0.00089 13 4XY 0.00000 0.00032 0.00095 14 4XZ -0.00048 0.00026 0.00017 0.00067 15 4YZ -0.00014 0.00011 0.00042 0.00028 0.00117 16 2 C 1S 0.00118 -0.00024 0.00373 -0.00330 0.00332 17 2S -0.00343 0.00008 -0.00671 0.00637 -0.00626 18 2PX 0.00219 -0.00219 0.00235 -0.00296 0.00857 19 2PY -0.01331 0.00189 0.00163 0.00724 0.00162 20 2PZ 0.00246 0.01017 0.00838 0.00074 0.00096 21 3S -0.00287 -0.00161 -0.00854 0.00402 -0.00762 22 3PX -0.00025 -0.00269 -0.00001 -0.00054 0.00548 23 3PY -0.00408 -0.00056 0.00027 0.00162 0.00012 24 3PZ 0.00198 0.00448 0.00455 0.00042 -0.00162 25 4XX -0.00020 0.00012 0.00005 0.00004 0.00034 26 4YY 0.00096 -0.00047 -0.00024 -0.00056 -0.00029 27 4ZZ -0.00037 0.00030 0.00056 0.00018 0.00043 28 4XY -0.00009 0.00028 0.00027 -0.00003 0.00026 29 4XZ -0.00031 0.00010 0.00010 0.00045 -0.00003 30 4YZ 0.00002 0.00044 0.00010 0.00005 0.00013 31 3 C 1S -0.00096 -0.00025 -0.00180 -0.00009 -0.00116 32 2S 0.00214 0.00080 0.00376 0.00016 0.00224 33 2PX -0.00147 0.00075 0.00179 -0.00173 -0.01077 34 2PY -0.00421 -0.00076 -0.00591 0.00001 -0.00219 35 2PZ -0.00324 -0.00147 -0.00819 -0.00049 0.00079 36 3S 0.00135 0.00112 0.00563 0.00037 0.00433 37 3PX 0.00079 0.00046 0.00236 -0.00133 -0.00703 38 3PY -0.00088 0.00001 -0.00276 -0.00020 -0.00146 39 3PZ -0.00087 -0.00208 -0.00457 -0.00042 0.00175 40 4XX 0.00005 -0.00004 -0.00039 -0.00001 0.00032 41 4YY -0.00003 -0.00027 -0.00013 -0.00009 -0.00012 42 4ZZ -0.00001 0.00015 0.00015 -0.00001 -0.00047 43 4XY 0.00031 -0.00018 0.00009 -0.00005 0.00023 44 4XZ 0.00021 0.00003 0.00008 0.00004 0.00001 45 4YZ 0.00023 -0.00018 0.00029 -0.00004 0.00003 46 4 C 1S -0.00695 0.00269 0.00016 0.00058 0.00018 47 2S 0.01218 -0.00612 0.00021 -0.00150 0.00010 48 2PX 0.00108 0.00091 0.01297 0.00061 0.00005 49 2PY -0.00580 0.00925 -0.00146 0.00312 0.00021 50 2PZ 0.00050 -0.00155 -0.00018 0.00043 0.01358 51 3S 0.01205 -0.00574 -0.00225 -0.00359 -0.00428 52 3PX -0.00009 0.00114 0.00623 0.00029 -0.00435 53 3PY -0.00269 0.00259 -0.00083 0.00186 0.00192 54 3PZ -0.00090 -0.00105 -0.00341 0.00022 0.00545 55 4XX -0.00029 0.00036 0.00031 0.00000 -0.00020 56 4YY -0.00016 -0.00028 -0.00013 0.00023 0.00009 57 4ZZ -0.00028 0.00033 -0.00028 0.00005 -0.00003 58 4XY 0.00013 0.00028 0.00043 0.00005 0.00050 59 4XZ 0.00023 0.00005 -0.00005 0.00004 -0.00011 60 4YZ -0.00009 0.00003 0.00050 0.00011 0.00081 61 5 H 1S -0.00407 0.00550 0.00785 0.00828 0.01087 62 2S -0.00362 0.00647 0.00774 0.00608 0.01062 63 6 H 1S 0.00186 0.00079 -0.00512 -0.00002 -0.00716 64 2S -0.00151 0.00192 -0.00529 0.00049 -0.00783 65 7 C 1S 0.00004 -0.00029 0.00017 0.00039 -0.00066 66 2S -0.00016 0.00024 -0.00053 -0.00088 0.00094 67 2PX 0.00263 0.00290 0.00297 0.00048 -0.00435 68 2PY 0.00085 0.00015 0.00044 0.00018 -0.00114 69 2PZ -0.00130 -0.00243 -0.00268 0.00039 0.00363 70 3S -0.00170 0.00040 -0.00083 -0.00036 0.00242 71 3PX 0.00184 0.00224 0.00266 0.00043 -0.00313 72 3PY -0.00011 0.00089 0.00134 0.00057 -0.00123 73 3PZ -0.00116 -0.00129 -0.00150 0.00028 0.00358 74 4XX -0.00010 -0.00022 -0.00008 0.00007 0.00014 75 4YY 0.00008 0.00001 0.00001 -0.00004 -0.00004 76 4ZZ 0.00007 0.00017 0.00011 0.00001 -0.00009 77 4XY 0.00004 -0.00002 -0.00003 0.00000 0.00001 78 4XZ 0.00010 0.00012 0.00007 -0.00003 -0.00009 79 4YZ -0.00007 0.00000 0.00001 -0.00008 0.00002 80 8 H 1S 0.00002 0.00110 0.00076 -0.00068 -0.00057 81 2S 0.00026 0.00140 0.00166 -0.00025 -0.00089 82 9 C 1S -0.00007 -0.00009 0.00015 0.00014 -0.00012 83 2S 0.00011 0.00012 -0.00040 -0.00022 0.00031 84 2PX 0.00086 0.00078 0.00033 0.00094 -0.00042 85 2PY -0.00089 -0.00044 -0.00083 0.00027 0.00109 86 2PZ -0.00024 -0.00055 0.00062 -0.00048 -0.00030 87 3S 0.00068 -0.00088 -0.00199 -0.00100 0.00083 88 3PX 0.00029 0.00002 -0.00069 0.00051 0.00006 89 3PY -0.00078 0.00009 -0.00034 0.00015 0.00064 90 3PZ -0.00031 -0.00039 -0.00057 -0.00056 -0.00063 91 4XX 0.00003 -0.00002 0.00023 0.00002 -0.00018 92 4YY 0.00000 -0.00001 -0.00009 -0.00003 0.00004 93 4ZZ -0.00001 0.00004 -0.00008 0.00004 0.00003 94 4XY -0.00012 -0.00015 -0.00017 0.00000 0.00028 95 4XZ -0.00001 -0.00003 -0.00010 0.00003 0.00011 96 4YZ 0.00010 0.00014 0.00022 -0.00001 -0.00028 97 10 H 1S -0.00043 -0.00017 -0.00129 0.00016 0.00121 98 2S -0.00052 -0.00024 -0.00125 0.00024 0.00070 99 11 H 1S -0.00127 -0.00082 -0.00167 -0.00028 -0.00090 100 2S -0.00118 -0.00192 -0.00249 -0.00048 -0.00055 101 12 H 1S 0.00806 -0.00273 -0.00411 -0.00313 -0.00349 102 2S 0.00889 -0.00329 -0.00215 -0.00474 -0.00262 103 13 C 1S -0.00020 -0.00037 0.00004 0.00009 0.00021 104 2S 0.00036 0.00057 -0.00040 -0.00017 -0.00066 105 2PX 0.00065 -0.00085 -0.00037 -0.00006 0.00122 106 2PY -0.00190 0.00047 0.00034 0.00073 -0.00083 107 2PZ 0.00059 -0.00074 0.00159 0.00000 0.00019 108 3S 0.00205 0.00193 0.00050 -0.00079 -0.00335 109 3PX -0.00004 -0.00043 -0.00021 0.00014 0.00073 110 3PY -0.00223 0.00055 0.00015 0.00102 -0.00066 111 3PZ 0.00057 -0.00069 0.00145 -0.00003 0.00060 112 4XX 0.00000 -0.00005 -0.00006 0.00003 0.00020 113 4YY -0.00008 0.00000 -0.00012 0.00001 0.00000 114 4ZZ 0.00004 0.00005 0.00026 -0.00002 -0.00013 115 4XY 0.00002 0.00008 0.00008 0.00002 0.00000 116 4XZ 0.00005 -0.00005 -0.00014 0.00004 0.00038 117 4YZ -0.00008 0.00019 0.00027 0.00018 0.00006 118 14 H 1S 0.00013 -0.00008 0.00000 0.00035 0.00131 119 2S 0.00006 -0.00013 -0.00028 0.00060 0.00304 120 15 H 1S -0.00031 0.00069 0.00159 0.00023 -0.00150 121 2S -0.00064 0.00071 0.00181 0.00036 -0.00143 122 16 C 1S 0.00081 -0.00156 -0.00079 -0.00073 -0.00027 123 2S -0.00158 0.00302 0.00173 0.00157 0.00069 124 2PX 0.00138 -0.00378 -0.00102 -0.00129 -0.00015 125 2PY 0.00124 -0.00210 -0.00250 -0.00115 0.00024 126 2PZ 0.00397 -0.00733 -0.00401 -0.00608 -0.00074 127 3S -0.00435 0.00350 0.00172 0.00278 0.00357 128 3PX 0.00070 -0.00170 -0.00039 -0.00060 -0.00017 129 3PY -0.00008 -0.00119 -0.00209 -0.00026 -0.00024 130 3PZ 0.00203 -0.00434 -0.00270 -0.00305 -0.00127 131 4XX 0.00007 -0.00013 -0.00006 -0.00013 -0.00012 132 4YY 0.00035 -0.00005 0.00000 -0.00017 -0.00008 133 4ZZ -0.00033 0.00002 -0.00010 0.00024 0.00004 134 4XY 0.00002 0.00015 0.00001 0.00004 -0.00002 135 4XZ -0.00010 0.00019 0.00001 0.00024 -0.00032 136 4YZ 0.00011 0.00019 0.00008 0.00012 -0.00005 137 17 H 1S 0.00033 -0.00156 -0.00015 -0.00073 -0.00083 138 2S 0.00077 -0.00124 -0.00045 -0.00081 -0.00265 139 18 H 1S -0.00014 -0.00072 -0.00062 -0.00133 0.00077 140 2S -0.00013 -0.00169 -0.00141 -0.00151 0.00146 141 19 O 1S -0.00004 0.00000 -0.00015 -0.00004 0.00002 142 2S 0.00004 -0.00011 0.00016 0.00009 0.00007 143 2PX -0.00041 -0.00058 0.00003 -0.00051 -0.00033 144 2PY 0.00024 0.00028 0.00001 -0.00026 -0.00006 145 2PZ 0.00034 0.00066 -0.00025 0.00007 -0.00020 146 3S 0.00028 0.00054 0.00178 0.00022 -0.00067 147 3PX -0.00031 -0.00046 -0.00025 -0.00043 -0.00026 148 3PY 0.00018 0.00004 -0.00020 -0.00024 0.00007 149 3PZ 0.00030 0.00051 -0.00043 0.00015 -0.00008 150 4XX -0.00002 -0.00001 -0.00007 -0.00002 0.00004 151 4YY -0.00002 -0.00004 -0.00007 0.00000 0.00003 152 4ZZ -0.00002 -0.00003 -0.00009 0.00001 0.00008 153 4XY 0.00003 0.00003 0.00002 0.00002 0.00001 154 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 155 4YZ 0.00002 0.00000 0.00006 0.00000 -0.00005 156 20 O 1S -0.00006 -0.00013 0.00001 -0.00007 0.00018 157 2S 0.00022 0.00056 0.00003 0.00008 -0.00030 158 2PX -0.00167 -0.00253 -0.00170 -0.00035 0.00253 159 2PY 0.00014 0.00020 -0.00006 -0.00047 0.00051 160 2PZ 0.00100 0.00209 0.00139 0.00009 -0.00235 161 3S 0.00019 0.00009 -0.00011 0.00016 -0.00123 162 3PX -0.00128 -0.00180 -0.00141 -0.00017 0.00239 163 3PY 0.00012 0.00005 -0.00014 -0.00034 0.00031 164 3PZ 0.00108 0.00199 0.00138 0.00012 -0.00209 165 4XX -0.00005 -0.00002 -0.00009 0.00000 0.00014 166 4YY 0.00002 0.00003 0.00000 -0.00002 0.00005 167 4ZZ 0.00001 0.00007 0.00009 0.00001 -0.00008 168 4XY -0.00007 -0.00009 -0.00006 0.00000 0.00010 169 4XZ 0.00001 0.00003 0.00001 -0.00002 -0.00002 170 4YZ 0.00000 0.00006 0.00002 0.00001 -0.00002 171 21 C 1S -0.00001 -0.00005 0.00008 0.00009 -0.00010 172 2S -0.00017 0.00000 -0.00016 -0.00011 0.00026 173 2PX 0.00030 0.00020 0.00013 0.00023 -0.00037 174 2PY -0.00004 -0.00020 -0.00006 0.00024 -0.00019 175 2PZ 0.00010 0.00011 0.00029 0.00014 -0.00024 176 3S -0.00031 -0.00026 -0.00027 -0.00021 0.00048 177 3PX -0.00001 0.00012 0.00013 0.00011 -0.00014 178 3PY 0.00003 -0.00003 -0.00009 0.00008 0.00011 179 3PZ 0.00029 0.00067 0.00046 0.00021 -0.00057 180 4XX 0.00009 0.00013 0.00005 0.00004 -0.00009 181 4YY -0.00002 0.00000 -0.00001 -0.00002 -0.00002 182 4ZZ -0.00006 -0.00011 -0.00004 -0.00001 0.00009 183 4XY 0.00004 0.00008 0.00006 -0.00002 -0.00010 184 4XZ 0.00002 0.00001 0.00002 0.00000 -0.00001 185 4YZ -0.00003 -0.00004 -0.00007 -0.00001 0.00012 186 22 H 1S -0.00023 -0.00041 -0.00014 -0.00006 0.00038 187 2S -0.00051 -0.00114 -0.00053 -0.00017 0.00089 188 23 H 1S 0.00037 0.00047 0.00021 0.00017 -0.00044 189 2S 0.00070 0.00082 0.00047 0.00027 -0.00086 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.06133 0.32633 18 2PX 0.00315 -0.00483 0.35439 19 2PY 0.00191 0.00376 -0.02301 0.41151 20 2PZ 0.00214 0.00093 0.04001 0.00391 0.38399 21 3S -0.19780 0.29069 0.01223 -0.00350 -0.02807 22 3PX -0.00758 0.01604 0.19638 0.01982 -0.03218 23 3PY -0.00758 -0.00821 -0.00468 0.13002 -0.01758 24 3PZ 0.00297 -0.00462 -0.04854 -0.01429 0.17020 25 4XX -0.01132 -0.01296 -0.00888 0.00494 -0.00137 26 4YY -0.01838 0.00158 0.00429 -0.02195 -0.00253 27 4ZZ -0.01398 -0.00730 0.00781 0.01079 0.00470 28 4XY 0.00161 -0.00345 0.00762 0.00004 0.00415 29 4XZ -0.00249 0.00560 -0.00453 0.00528 -0.00115 30 4YZ -0.00081 0.00153 0.00335 -0.00230 0.01081 31 3 C 1S -0.00468 0.00678 0.00444 0.01024 -0.00218 32 2S 0.00678 -0.01943 -0.01494 -0.02846 0.00306 33 2PX 0.00443 -0.01493 -0.09410 -0.02686 0.03865 34 2PY -0.01024 0.02846 0.02688 0.03618 -0.01452 35 2PZ -0.00218 0.00306 0.03865 0.01453 -0.06998 36 3S 0.02825 -0.03182 0.02300 -0.03183 0.02405 37 3PX 0.00346 -0.01217 -0.08553 -0.02904 0.03407 38 3PY -0.01062 0.00751 -0.01955 -0.01164 -0.01761 39 3PZ -0.00234 0.00645 0.04464 0.01710 -0.05610 40 4XX -0.00045 -0.00045 0.00092 -0.00052 -0.00105 41 4YY -0.00084 0.00068 0.00196 0.00122 -0.00053 42 4ZZ -0.00046 0.00014 -0.00232 -0.00074 0.00066 43 4XY 0.00044 -0.00070 0.00076 -0.00097 0.00146 44 4XZ 0.00005 0.00038 0.00001 0.00024 0.00002 45 4YZ -0.00001 0.00004 0.00161 0.00042 0.00128 46 4 C 1S -0.00340 0.00823 -0.00832 0.01167 -0.00446 47 2S 0.00831 -0.01879 0.02655 -0.02675 0.01368 48 2PX 0.00083 -0.00174 -0.00638 -0.00246 0.02038 49 2PY -0.01224 0.03290 -0.03169 0.03375 -0.01505 50 2PZ 0.00587 -0.01501 0.02711 -0.00710 -0.00551 51 3S -0.00303 -0.01977 -0.05037 -0.09131 -0.01050 52 3PX -0.00672 0.00622 -0.04990 -0.00083 0.00962 53 3PY -0.00509 0.01885 0.02126 0.05080 -0.00765 54 3PZ -0.00511 -0.00130 -0.00967 0.00108 -0.02947 55 4XX 0.00018 -0.00040 -0.00314 -0.00096 0.00187 56 4YY -0.00096 0.00214 -0.00147 0.00422 -0.00324 57 4ZZ -0.00025 0.00080 0.00075 0.00076 -0.00147 58 4XY 0.00180 -0.00376 -0.00179 -0.00591 0.00819 59 4XZ -0.00008 0.00016 -0.00173 -0.00001 -0.00049 60 4YZ 0.00116 -0.00224 0.01077 -0.00219 -0.00079 61 5 H 1S 0.01338 -0.02791 0.03271 -0.00422 0.03215 62 2S 0.01887 -0.03229 0.07741 0.00141 0.06793 63 6 H 1S -0.00753 0.01707 -0.03031 0.01511 -0.01497 64 2S -0.01234 0.02410 -0.06563 0.03045 -0.02983 65 7 C 1S -0.00195 0.00260 -0.00843 -0.00428 0.00244 66 2S 0.00085 -0.01172 0.01025 0.00287 -0.00672 67 2PX 0.00438 -0.00253 -0.10006 -0.03472 0.05650 68 2PY -0.00057 0.00518 -0.02520 -0.01766 0.00963 69 2PZ -0.00771 0.01090 0.08811 0.02311 -0.05946 70 3S 0.01939 -0.00897 0.03369 0.03755 0.01772 71 3PX -0.00116 0.00241 -0.06898 -0.02648 0.05827 72 3PY 0.00042 0.00593 -0.01876 0.00967 0.01998 73 3PZ 0.00289 0.00279 0.07191 0.01844 -0.02544 74 4XX -0.00166 0.00291 0.00639 0.00236 -0.00506 75 4YY -0.00015 -0.00072 -0.00200 -0.00233 0.00114 76 4ZZ 0.00005 -0.00093 -0.00300 -0.00031 0.00308 77 4XY -0.00065 0.00175 0.00232 -0.00081 -0.00135 78 4XZ 0.00087 -0.00215 -0.00444 -0.00155 0.00101 79 4YZ 0.00069 -0.00189 -0.00161 0.00050 0.00103 80 8 H 1S 0.00600 -0.01491 -0.02504 -0.00207 0.02148 81 2S 0.00674 -0.01323 -0.02735 -0.00707 0.02820 82 9 C 1S -0.00096 0.00324 0.00345 0.00441 -0.00066 83 2S 0.00309 -0.00397 -0.00801 -0.00650 0.00422 84 2PX -0.00602 0.01970 0.00551 0.00668 -0.00167 85 2PY -0.00166 0.00256 0.02186 0.01610 -0.01217 86 2PZ 0.00542 -0.01607 -0.01141 -0.00645 0.00572 87 3S -0.00390 -0.01546 -0.01235 -0.04105 -0.01992 88 3PX -0.00525 0.01582 0.01447 0.00810 -0.01701 89 3PY 0.00344 -0.00096 0.00299 0.01500 0.01066 90 3PZ 0.00095 -0.01385 -0.02189 -0.00944 -0.00461 91 4XX -0.00015 0.00009 -0.00100 0.00028 0.00082 92 4YY 0.00008 -0.00002 0.00030 -0.00010 -0.00048 93 4ZZ -0.00011 0.00080 0.00016 0.00085 0.00001 94 4XY -0.00037 0.00017 0.00560 0.00230 -0.00325 95 4XZ -0.00016 0.00052 0.00162 0.00076 -0.00149 96 4YZ 0.00043 -0.00030 -0.00505 -0.00154 0.00330 97 10 H 1S -0.00217 0.00569 0.01887 0.00820 -0.01269 98 2S -0.00428 0.00822 0.02244 0.01240 -0.02171 99 11 H 1S -0.00252 0.00795 0.01088 0.00924 -0.00291 100 2S -0.00361 0.01394 0.03433 0.02541 -0.00578 101 12 H 1S -0.05969 0.11295 0.02938 -0.26416 -0.02266 102 2S -0.01311 0.02597 0.00925 -0.24493 -0.02201 103 13 C 1S -0.00202 0.00420 0.00310 0.00914 0.00490 104 2S 0.00459 -0.00918 -0.00431 -0.01813 -0.01663 105 2PX -0.00180 0.00337 0.00565 0.00361 0.00160 106 2PY -0.01024 0.02611 0.00236 0.03528 0.03068 107 2PZ -0.00336 0.01375 0.00369 0.00754 0.02388 108 3S -0.00082 -0.01381 -0.04770 -0.07649 0.00218 109 3PX 0.00044 0.00408 0.00897 0.00859 -0.00185 110 3PY -0.00685 0.01928 0.00923 0.05188 0.01857 111 3PZ 0.00016 0.00716 0.01327 0.00333 0.01589 112 4XX -0.00043 0.00105 0.00160 0.00085 -0.00003 113 4YY -0.00057 0.00088 0.00257 0.00192 0.00052 114 4ZZ 0.00018 -0.00091 -0.00295 -0.00150 0.00092 115 4XY -0.00034 0.00060 -0.00054 0.00070 0.00295 116 4XZ -0.00007 0.00013 0.00227 0.00068 -0.00232 117 4YZ -0.00151 0.00341 0.00257 0.00453 0.00723 118 14 H 1S -0.00421 0.01109 0.01223 0.01109 0.01093 119 2S -0.00628 0.01443 0.02775 0.02016 0.01336 120 15 H 1S -0.00193 0.00810 -0.00892 0.00399 0.02444 121 2S -0.00257 0.00828 -0.01197 0.01246 0.03386 122 16 C 1S 0.01252 -0.02297 -0.02144 -0.02955 -0.05185 123 2S -0.02336 0.03914 0.04301 0.05546 0.10797 124 2PX 0.01710 -0.03376 0.00048 -0.02750 -0.08306 125 2PY 0.02349 -0.04866 -0.02057 -0.03153 -0.11037 126 2PZ 0.06432 -0.13740 -0.10112 -0.12203 -0.23453 127 3S 0.00258 0.02396 0.09363 0.11179 0.08684 128 3PX 0.00271 -0.01329 -0.00004 -0.01604 -0.03738 129 3PY 0.00571 -0.01147 -0.01358 0.00262 -0.05337 130 3PZ 0.01309 -0.04403 -0.04353 -0.05772 -0.11715 131 4XX 0.00197 -0.00450 -0.00736 -0.00166 -0.00375 132 4YY 0.00081 -0.00222 -0.00072 -0.00983 -0.00225 133 4ZZ -0.00456 0.00848 0.00574 0.00738 0.00103 134 4XY -0.00115 0.00204 -0.00143 -0.00103 0.00361 135 4XZ -0.00264 0.00525 -0.00784 0.00344 0.00571 136 4YZ -0.00410 0.00767 0.00393 -0.00341 0.00869 137 17 H 1S 0.00809 -0.01963 -0.02500 -0.00183 -0.02344 138 2S 0.01421 -0.02689 -0.08201 -0.01218 -0.02897 139 18 H 1S 0.00810 -0.02346 -0.00302 -0.00514 -0.02614 140 2S 0.01254 -0.02988 0.00774 -0.01030 -0.05903 141 19 O 1S -0.00022 -0.00083 -0.00029 -0.00057 -0.00038 142 2S -0.00032 0.00189 0.00260 0.00159 -0.00241 143 2PX 0.00196 -0.01053 -0.00512 -0.00636 0.00385 144 2PY 0.00012 -0.00069 -0.00505 -0.00592 0.00207 145 2PZ -0.00038 0.00618 -0.01085 -0.00505 0.00366 146 3S 0.00417 0.00260 -0.00467 0.00354 0.01629 147 3PX 0.00087 -0.00950 -0.00800 -0.00668 0.00037 148 3PY -0.00084 -0.00063 -0.00068 -0.00534 -0.00212 149 3PZ -0.00100 0.00695 -0.00652 -0.00313 0.00013 150 4XX 0.00013 -0.00070 -0.00054 -0.00032 -0.00035 151 4YY -0.00035 0.00001 0.00039 0.00001 -0.00100 152 4ZZ -0.00059 0.00049 0.00161 0.00047 -0.00143 153 4XY 0.00006 0.00032 -0.00006 -0.00005 0.00023 154 4XZ -0.00001 0.00012 0.00024 0.00009 -0.00015 155 4YZ 0.00000 -0.00005 -0.00046 -0.00022 0.00048 156 20 O 1S -0.00006 0.00124 0.00404 0.00016 0.00063 157 2S 0.00144 -0.00357 -0.00921 -0.00011 0.00160 158 2PX -0.00871 0.01381 0.06018 0.01144 -0.01992 159 2PY -0.00185 0.00158 0.00861 -0.00100 -0.00435 160 2PZ 0.00815 -0.00917 -0.05232 -0.01312 0.02773 161 3S -0.00560 -0.00091 -0.01760 -0.00057 -0.01791 162 3PX -0.00393 0.01000 0.05169 0.01067 -0.01445 163 3PY -0.00167 0.00082 0.00515 -0.00137 -0.00722 164 3PZ 0.00724 -0.00760 -0.04912 -0.01409 0.03125 165 4XX 0.00024 -0.00022 0.00249 0.00102 -0.00083 166 4YY 0.00041 0.00028 0.00014 -0.00053 0.00077 167 4ZZ 0.00077 -0.00013 -0.00221 -0.00025 0.00242 168 4XY -0.00030 0.00069 0.00263 0.00048 -0.00036 169 4XZ 0.00009 -0.00043 -0.00078 -0.00003 0.00006 170 4YZ 0.00035 -0.00059 -0.00104 0.00015 0.00079 171 21 C 1S 0.00031 0.00016 -0.00230 -0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 -0.00129 0.00106 174 2PY 0.00029 -0.00035 -0.00361 0.00069 -0.00186 175 2PZ -0.00089 0.00172 -0.00116 -0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 0.00313 -0.00050 177 3PX 0.00070 0.00067 -0.00054 0.00011 0.00161 178 3PY -0.00010 0.00080 0.00120 -0.00034 -0.00116 179 3PZ -0.00013 0.00145 -0.01062 -0.00169 0.00866 180 4XX 0.00047 -0.00028 -0.00260 -0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 -0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 0.00051 -0.00089 183 4XY 0.00036 -0.00075 -0.00234 -0.00068 0.00100 184 4XZ -0.00011 0.00015 0.00004 -0.00017 -0.00005 185 4YZ -0.00050 0.00078 0.00242 0.00047 -0.00097 186 22 H 1S -0.00145 0.00102 0.00985 0.00186 -0.00338 187 2S -0.00191 0.00050 0.01929 0.00327 -0.01360 188 23 H 1S 0.00142 -0.00087 -0.01077 -0.00153 0.00282 189 2S 0.00191 -0.00083 -0.02156 -0.00370 0.00566 21 22 23 24 25 21 3S 0.30059 22 3PX 0.02129 0.12488 23 3PY 0.00563 0.00623 0.05321 24 3PZ -0.02580 -0.05272 -0.01514 0.09658 25 4XX -0.01129 -0.00518 0.00167 0.00075 0.00149 26 4YY 0.00386 0.00113 -0.00652 -0.00038 -0.00052 27 4ZZ -0.00678 0.00449 0.00330 -0.00006 0.00007 28 4XY -0.00321 0.00319 -0.00011 0.00028 0.00000 29 4XZ 0.00351 -0.00169 0.00145 0.00063 -0.00001 30 4YZ 0.00061 0.00006 -0.00162 0.00357 -0.00014 31 3 C 1S 0.02825 0.00346 0.01062 -0.00234 -0.00045 32 2S -0.03182 -0.01217 -0.00751 0.00645 -0.00045 33 2PX 0.02300 -0.08552 0.01954 0.04464 0.00092 34 2PY 0.03182 0.02906 -0.01165 -0.01710 0.00052 35 2PZ 0.02406 0.03407 0.01762 -0.05610 -0.00105 36 3S -0.04410 0.00581 -0.00615 0.01062 0.00048 37 3PX 0.00580 -0.07056 0.00673 0.04023 0.00074 38 3PY 0.00615 -0.00673 -0.01300 -0.00671 0.00022 39 3PZ 0.01062 0.04022 0.00672 -0.04212 -0.00188 40 4XX 0.00048 0.00074 -0.00022 -0.00188 0.00045 41 4YY 0.00050 0.00168 -0.00039 -0.00021 -0.00016 42 4ZZ 0.00055 -0.00204 0.00018 0.00145 -0.00017 43 4XY -0.00203 0.00098 -0.00099 0.00105 -0.00001 44 4XZ -0.00018 -0.00004 -0.00026 -0.00009 -0.00019 45 4YZ -0.00050 0.00116 0.00007 0.00136 -0.00007 46 4 C 1S 0.00597 -0.00436 0.00283 -0.00411 0.00055 47 2S -0.02038 0.01394 -0.01068 0.00852 -0.00122 48 2PX -0.03771 -0.00491 -0.00154 0.03958 -0.00654 49 2PY 0.02416 -0.01849 -0.00563 -0.02546 0.00245 50 2PZ -0.04545 0.03621 -0.01117 -0.01414 0.00489 51 3S -0.00893 -0.03723 -0.02368 0.01303 -0.00039 52 3PX -0.00720 -0.03355 0.00135 0.03090 -0.00408 53 3PY 0.01227 0.01961 0.00591 -0.01856 0.00039 54 3PZ -0.00387 0.00655 -0.00062 -0.02248 0.00387 55 4XX 0.00001 -0.00305 0.00037 0.00163 0.00008 56 4YY 0.00135 0.00079 0.00088 -0.00087 0.00005 57 4ZZ 0.00112 0.00046 -0.00001 -0.00208 -0.00004 58 4XY -0.00563 -0.00236 -0.00276 0.00456 0.00039 59 4XZ 0.00036 -0.00133 0.00020 -0.00042 -0.00001 60 4YZ -0.00433 0.00703 -0.00146 -0.00175 -0.00032 61 5 H 1S -0.05772 0.01769 -0.01041 0.00730 0.00307 62 2S -0.05899 0.03768 -0.01146 0.01283 0.00158 63 6 H 1S 0.04153 -0.02563 0.00660 -0.01358 0.00034 64 2S 0.04888 -0.04372 0.01574 -0.01523 0.00109 65 7 C 1S 0.00479 0.00166 -0.00191 0.00396 -0.00149 66 2S 0.00189 -0.00231 0.00685 -0.00721 0.00264 67 2PX -0.00879 -0.06592 -0.01520 0.05403 -0.00496 68 2PY -0.00297 -0.01542 -0.00272 0.01961 -0.00346 69 2PZ 0.03432 0.06243 0.01958 -0.05024 0.00291 70 3S 0.00633 0.00810 0.01662 -0.00658 0.00472 71 3PX -0.01131 -0.04891 -0.01405 0.04815 -0.00307 72 3PY -0.00142 -0.01364 -0.00006 0.01789 -0.00193 73 3PZ 0.01276 0.04703 0.01040 -0.03220 0.00247 74 4XX 0.00712 0.00462 0.00312 -0.00457 -0.00044 75 4YY -0.00221 -0.00123 -0.00109 0.00142 0.00004 76 4ZZ -0.00431 -0.00194 -0.00251 0.00257 0.00018 77 4XY -0.00026 0.00166 -0.00187 -0.00108 -0.00038 78 4XZ -0.00174 -0.00304 -0.00075 0.00144 0.00023 79 4YZ 0.00001 -0.00252 0.00115 -0.00021 0.00043 80 8 H 1S -0.01939 -0.02450 -0.00643 0.01187 0.00237 81 2S -0.02509 -0.02492 -0.01125 0.01827 0.00128 82 9 C 1S -0.00040 0.00317 -0.00096 -0.00133 -0.00050 83 2S -0.00631 -0.00580 -0.00158 0.00434 0.00121 84 2PX -0.01556 0.01644 -0.02124 -0.00019 -0.00642 85 2PY 0.00888 0.01834 0.00077 -0.01980 0.00218 86 2PZ 0.00403 -0.02240 0.01483 -0.00082 0.00550 87 3S -0.00131 -0.00671 -0.00009 -0.00728 0.00314 88 3PX -0.00104 0.01959 -0.01034 -0.00997 -0.00457 89 3PY 0.00791 -0.00144 0.00611 -0.00096 0.00247 90 3PZ 0.00824 -0.02259 0.01129 -0.00260 0.00448 91 4XX 0.00048 -0.00095 0.00073 0.00042 0.00002 92 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 93 4ZZ -0.00076 0.00059 -0.00107 -0.00012 -0.00011 94 4XY 0.00075 0.00377 0.00101 -0.00331 0.00023 95 4XZ -0.00094 0.00169 -0.00101 -0.00148 -0.00002 96 4YZ -0.00172 -0.00388 -0.00112 0.00305 -0.00021 97 10 H 1S 0.00326 0.01990 -0.00385 -0.01165 -0.00039 98 2S 0.00517 0.02251 -0.00369 -0.01651 -0.00119 99 11 H 1S 0.00542 0.01175 -0.00990 -0.00326 -0.00021 100 2S 0.01443 0.02816 -0.00402 -0.00905 -0.00090 101 12 H 1S 0.11234 0.00497 -0.08410 -0.00407 -0.00852 102 2S 0.03320 -0.01110 -0.07232 0.00215 -0.00501 103 13 C 1S 0.00385 0.00368 0.00396 0.00182 0.00030 104 2S -0.00945 -0.00480 -0.00899 -0.00699 -0.00104 105 2PX 0.01294 -0.00201 0.00016 -0.00415 0.00016 106 2PY 0.02809 0.00942 0.01240 0.02231 0.00101 107 2PZ -0.00622 0.01452 -0.02514 0.02493 0.00235 108 3S -0.01020 -0.04237 -0.02365 0.01384 -0.00084 109 3PX 0.00772 0.00407 0.00201 -0.00494 0.00010 110 3PY 0.01837 0.01155 0.01565 0.00894 0.00038 111 3PZ -0.00339 0.01372 -0.01143 0.01345 0.00078 112 4XX 0.00059 0.00185 -0.00079 -0.00002 0.00012 113 4YY 0.00051 0.00138 0.00036 -0.00118 -0.00021 114 4ZZ -0.00049 -0.00226 0.00067 0.00161 0.00010 115 4XY 0.00114 -0.00075 0.00018 0.00084 -0.00020 116 4XZ -0.00027 0.00192 0.00021 -0.00237 -0.00014 117 4YZ 0.00211 0.00124 0.00038 0.00342 -0.00004 118 14 H 1S 0.01103 0.00908 -0.00455 0.00279 -0.00024 119 2S 0.01062 0.02204 -0.00342 -0.00197 -0.00114 120 15 H 1S -0.00361 -0.00075 -0.00944 0.02497 0.00137 121 2S 0.00097 -0.00617 -0.00178 0.02866 0.00250 122 16 C 1S -0.00158 -0.00447 -0.00707 -0.00574 0.00165 123 2S 0.01520 0.01064 0.01663 0.02430 -0.00383 124 2PX -0.03859 0.00010 -0.00297 -0.01551 0.00730 125 2PY -0.03619 -0.00743 -0.01297 -0.05083 0.00064 126 2PZ -0.11063 -0.03885 -0.01882 -0.09077 0.00544 127 3S 0.00025 0.04852 0.02853 -0.00064 -0.00365 128 3PX -0.01154 -0.00165 0.00036 -0.00755 0.00317 129 3PY -0.00988 -0.00132 -0.00475 -0.02377 0.00081 130 3PZ -0.02320 -0.01622 -0.00274 -0.04786 0.00129 131 4XX -0.00464 -0.00411 0.00008 0.00010 0.00055 132 4YY -0.00177 -0.00125 -0.00342 -0.00014 -0.00011 133 4ZZ 0.00861 0.00456 0.00229 -0.00148 -0.00043 134 4XY 0.00249 -0.00119 -0.00060 0.00105 -0.00026 135 4XZ 0.00331 -0.00505 0.00034 0.00512 0.00024 136 4YZ 0.00612 0.00155 -0.00276 0.00415 -0.00030 137 17 H 1S -0.03206 -0.01669 0.00582 0.00221 0.00458 138 2S -0.04475 -0.04622 -0.00375 0.01694 0.00610 139 18 H 1S -0.01620 0.00408 0.00732 -0.02954 -0.00244 140 2S -0.01437 0.01446 0.00678 -0.04306 -0.00103 141 19 O 1S 0.00478 0.00034 0.00292 -0.00037 0.00005 142 2S -0.01174 0.00062 -0.00710 -0.00261 0.00009 143 2PX 0.01339 -0.00598 0.01718 0.00465 0.00284 144 2PY 0.01503 -0.01028 0.00351 0.00626 -0.00057 145 2PZ -0.00939 -0.00676 -0.01291 0.01133 -0.00300 146 3S -0.02205 -0.00577 -0.01076 0.01417 -0.00127 147 3PX 0.00989 -0.00764 0.01268 0.00164 0.00285 148 3PY 0.01202 -0.00555 0.00296 0.00118 -0.00037 149 3PZ -0.00809 -0.00206 -0.01199 0.00636 -0.00270 150 4XX -0.00027 -0.00061 0.00014 -0.00022 0.00027 151 4YY -0.00009 0.00059 -0.00005 -0.00109 0.00006 152 4ZZ 0.00112 0.00155 0.00034 -0.00116 -0.00011 153 4XY -0.00078 -0.00003 -0.00066 0.00012 -0.00012 154 4XZ -0.00042 0.00039 -0.00024 -0.00009 -0.00002 155 4YZ -0.00012 -0.00021 0.00012 0.00030 -0.00002 156 20 O 1S -0.00072 -0.00230 -0.00274 -0.00410 0.00035 157 2S 0.00712 0.00371 0.00817 0.00911 -0.00046 158 2PX 0.06012 0.03304 0.03525 -0.03603 -0.00293 159 2PY 0.03806 -0.01207 0.00555 -0.01762 -0.00032 160 2PZ -0.09375 -0.02385 -0.05511 0.04420 0.00201 161 3S 0.00112 0.00863 0.00729 0.00832 -0.00246 162 3PX 0.04690 0.02864 0.02789 -0.02875 -0.00148 163 3PY 0.02465 -0.00708 0.00347 -0.01326 -0.00033 164 3PZ -0.06962 -0.02555 -0.04139 0.04031 0.00128 165 4XX -0.00102 0.00166 -0.00027 -0.00089 0.00033 166 4YY 0.00234 -0.00115 0.00011 -0.00071 -0.00001 167 4ZZ 0.00015 -0.00189 0.00023 0.00145 -0.00001 168 4XY 0.00189 0.00172 0.00110 -0.00119 -0.00010 169 4XZ 0.00061 -0.00060 0.00050 0.00008 -0.00002 170 4YZ -0.00343 -0.00027 -0.00176 0.00116 0.00021 171 21 C 1S -0.00427 -0.00077 -0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 0.00097 -0.00391 0.00020 173 2PX -0.01577 -0.00104 -0.00454 0.00864 0.00021 174 2PY -0.00790 0.00267 0.00141 0.00227 0.00035 175 2PZ 0.01037 -0.00059 0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 0.00155 0.00251 -0.00030 178 3PY 0.00407 0.00170 0.00207 -0.00056 -0.00023 179 3PZ -0.00685 -0.00525 -0.00533 0.00992 -0.00113 180 4XX -0.00397 -0.00129 -0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 -0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 0.00301 -0.00210 -0.00004 183 4XY -0.00072 -0.00172 -0.00061 0.00133 0.00015 184 4XZ 0.00050 -0.00014 -0.00009 -0.00040 -0.00006 185 4YZ 0.00382 0.00104 0.00135 -0.00158 -0.00024 186 22 H 1S 0.02158 0.00373 0.01273 -0.00671 -0.00017 187 2S 0.03436 0.00894 0.02261 -0.01663 0.00052 188 23 H 1S -0.01834 -0.00437 -0.01006 0.00827 0.00012 189 2S -0.02969 -0.00959 -0.01784 0.01473 -0.00027 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00073 0.00145 28 4XY -0.00013 0.00035 0.00042 29 4XZ -0.00039 0.00006 -0.00009 0.00069 30 4YZ 0.00011 0.00004 0.00027 -0.00008 0.00065 31 3 C 1S -0.00084 -0.00046 -0.00044 0.00005 0.00001 32 2S 0.00068 0.00014 0.00070 0.00038 -0.00004 33 2PX 0.00196 -0.00232 -0.00076 0.00001 -0.00161 34 2PY -0.00122 0.00074 -0.00097 -0.00024 0.00042 35 2PZ -0.00053 0.00066 -0.00146 0.00002 -0.00128 36 3S 0.00050 0.00055 0.00203 -0.00018 0.00050 37 3PX 0.00168 -0.00204 -0.00098 -0.00004 -0.00116 38 3PY 0.00039 -0.00018 -0.00099 0.00026 0.00007 39 3PZ -0.00021 0.00145 -0.00105 -0.00010 -0.00136 40 4XX -0.00016 -0.00017 0.00001 -0.00019 0.00007 41 4YY 0.00037 -0.00008 -0.00015 -0.00005 0.00004 42 4ZZ -0.00008 0.00018 0.00005 0.00012 -0.00014 43 4XY 0.00015 -0.00005 -0.00013 -0.00004 -0.00005 44 4XZ -0.00005 0.00012 0.00004 0.00005 0.00000 45 4YZ -0.00004 0.00014 -0.00005 0.00000 -0.00025 46 4 C 1S -0.00184 0.00071 0.00099 0.00063 0.00075 47 2S 0.00439 -0.00116 -0.00185 -0.00123 -0.00145 48 2PX 0.00163 0.00388 0.00106 0.00247 -0.00232 49 2PY -0.00978 0.00242 0.00569 0.00138 0.00452 50 2PZ 0.00043 -0.00350 -0.00147 -0.00179 0.00111 51 3S 0.00673 -0.00419 -0.00341 -0.00159 -0.00237 52 3PX 0.00057 0.00209 -0.00024 0.00231 -0.00190 53 3PY -0.00498 0.00247 0.00201 0.00038 0.00139 54 3PZ -0.00061 -0.00267 -0.00151 -0.00107 0.00022 55 4XX -0.00015 0.00001 0.00021 0.00001 0.00008 56 4YY -0.00003 -0.00001 -0.00031 0.00021 -0.00023 57 4ZZ -0.00027 0.00015 0.00018 0.00003 0.00018 58 4XY 0.00013 -0.00015 0.00009 -0.00008 0.00029 59 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 60 4YZ 0.00012 0.00047 0.00023 -0.00001 0.00003 61 5 H 1S -0.00535 0.00632 0.00349 0.00387 0.00211 62 2S -0.00515 0.00695 0.00520 0.00176 0.00393 63 6 H 1S -0.00257 0.00002 0.00085 0.00030 0.00058 64 2S -0.00387 -0.00050 0.00037 0.00117 0.00017 65 7 C 1S 0.00012 -0.00031 -0.00016 0.00082 0.00007 66 2S -0.00134 -0.00051 0.00064 -0.00233 -0.00042 67 2PX 0.00229 0.00005 -0.00256 0.00541 0.00117 68 2PY 0.00230 -0.00012 0.00041 0.00262 -0.00042 69 2PZ -0.00079 -0.00138 0.00185 -0.00200 -0.00099 70 3S -0.00364 -0.00023 0.00142 -0.00285 0.00038 71 3PX 0.00184 -0.00015 -0.00135 0.00369 0.00132 72 3PY -0.00001 0.00089 0.00003 0.00203 0.00012 73 3PZ -0.00113 -0.00026 0.00168 -0.00204 0.00000 74 4XX 0.00003 0.00011 -0.00002 0.00022 -0.00008 75 4YY 0.00015 -0.00007 0.00001 -0.00004 0.00001 76 4ZZ -0.00003 0.00003 -0.00004 -0.00003 0.00010 77 4XY 0.00013 0.00018 -0.00002 0.00006 -0.00001 78 4XZ -0.00003 -0.00010 -0.00009 -0.00003 0.00000 79 4YZ -0.00015 -0.00011 0.00003 -0.00023 -0.00001 80 8 H 1S -0.00130 0.00016 -0.00041 -0.00177 0.00041 81 2S -0.00061 0.00053 -0.00025 -0.00071 0.00067 82 9 C 1S -0.00011 0.00057 -0.00027 0.00026 0.00015 83 2S 0.00040 -0.00090 0.00041 -0.00034 -0.00011 84 2PX 0.00097 0.00319 -0.00142 0.00302 0.00055 85 2PY -0.00126 -0.00002 -0.00056 -0.00109 0.00046 86 2PZ -0.00060 -0.00255 0.00099 -0.00228 -0.00052 87 3S 0.00159 -0.00306 0.00029 -0.00172 -0.00055 88 3PX 0.00070 0.00203 -0.00087 0.00155 0.00013 89 3PY -0.00134 -0.00063 0.00000 -0.00055 0.00041 90 3PZ -0.00045 -0.00256 0.00032 -0.00176 -0.00045 91 4XX -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 92 4YY 0.00000 -0.00004 0.00001 -0.00003 -0.00001 93 4ZZ 0.00000 0.00012 -0.00007 0.00008 0.00007 94 4XY -0.00013 0.00002 0.00010 -0.00023 -0.00004 95 4XZ -0.00001 0.00009 -0.00005 -0.00002 0.00000 96 4YZ 0.00009 0.00009 -0.00009 0.00015 0.00003 97 10 H 1S -0.00023 0.00048 -0.00024 0.00001 0.00028 98 2S -0.00023 0.00102 -0.00025 0.00013 0.00010 99 11 H 1S 0.00086 -0.00008 -0.00059 -0.00023 0.00041 100 2S 0.00150 -0.00030 -0.00078 -0.00062 0.00057 101 12 H 1S 0.01671 -0.00993 -0.00154 -0.00194 0.00170 102 2S 0.01588 -0.00874 -0.00135 -0.00309 0.00104 103 13 C 1S -0.00148 0.00048 -0.00034 0.00008 -0.00110 104 2S 0.00319 -0.00116 0.00074 -0.00026 0.00199 105 2PX -0.00054 0.00018 0.00001 -0.00082 -0.00032 106 2PY -0.00818 0.00392 -0.00174 0.00099 -0.00724 107 2PZ -0.00101 0.00006 -0.00056 -0.00056 -0.00107 108 3S 0.00541 -0.00338 0.00077 -0.00033 0.00250 109 3PX -0.00059 0.00022 0.00018 -0.00058 -0.00018 110 3PY -0.00566 0.00313 -0.00046 0.00110 -0.00318 111 3PZ 0.00002 -0.00023 -0.00014 -0.00060 -0.00055 112 4XX -0.00023 0.00006 -0.00006 -0.00005 -0.00021 113 4YY 0.00009 0.00022 0.00008 0.00008 0.00034 114 4ZZ -0.00009 -0.00005 -0.00001 0.00003 -0.00021 115 4XY -0.00003 0.00017 -0.00002 -0.00028 0.00007 116 4XZ -0.00003 0.00008 -0.00002 0.00001 0.00004 117 4YZ -0.00020 0.00002 0.00012 0.00009 0.00018 118 14 H 1S -0.00155 0.00123 -0.00019 -0.00082 -0.00098 119 2S -0.00211 0.00239 -0.00041 -0.00093 -0.00075 120 15 H 1S -0.00100 -0.00013 -0.00010 0.00069 -0.00105 121 2S -0.00204 -0.00038 0.00006 0.00099 -0.00117 122 16 C 1S 0.00169 -0.00512 -0.00133 -0.00200 -0.00340 123 2S -0.00346 0.00885 0.00249 0.00368 0.00664 124 2PX 0.00096 -0.00570 0.00081 0.00911 -0.00319 125 2PY 0.00950 -0.00772 0.00065 -0.00272 0.00439 126 2PZ 0.00365 0.00068 -0.00406 -0.00359 -0.00853 127 3S -0.00684 0.01172 0.00382 0.00373 0.00654 128 3PX 0.00064 -0.00266 0.00044 0.00421 -0.00139 129 3PY 0.00362 -0.00391 -0.00012 -0.00107 0.00183 130 3PZ 0.00256 -0.00033 -0.00239 -0.00117 -0.00426 131 4XX -0.00029 0.00004 -0.00017 0.00027 -0.00039 132 4YY 0.00085 -0.00055 0.00004 -0.00019 0.00020 133 4ZZ -0.00039 0.00029 -0.00001 -0.00011 -0.00009 134 4XY 0.00005 0.00009 -0.00006 -0.00038 0.00013 135 4XZ -0.00016 -0.00052 -0.00012 0.00062 0.00011 136 4YZ 0.00031 -0.00033 0.00008 0.00002 0.00031 137 17 H 1S -0.00287 0.00115 -0.00002 0.00707 -0.00220 138 2S -0.00199 -0.00220 -0.00147 0.00574 -0.00327 139 18 H 1S -0.00242 0.00811 -0.00106 -0.00401 -0.00144 140 2S -0.00166 0.00535 -0.00102 -0.00503 -0.00280 141 19 O 1S -0.00013 -0.00024 0.00001 -0.00001 -0.00001 142 2S 0.00025 0.00047 -0.00007 -0.00013 -0.00003 143 2PX -0.00074 -0.00252 0.00087 -0.00149 -0.00036 144 2PY 0.00051 -0.00016 0.00024 0.00050 0.00001 145 2PZ 0.00126 0.00186 -0.00054 0.00179 0.00037 146 3S 0.00029 0.00151 0.00019 0.00050 0.00001 147 3PX -0.00057 -0.00228 0.00059 -0.00134 -0.00031 148 3PY 0.00046 -0.00020 0.00018 0.00030 -0.00001 149 3PZ 0.00101 0.00155 -0.00056 0.00155 0.00033 150 4XX -0.00002 -0.00012 0.00002 -0.00009 0.00000 151 4YY -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 152 4ZZ -0.00001 0.00003 -0.00002 0.00003 0.00001 153 4XY 0.00005 0.00008 -0.00001 0.00007 0.00001 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 156 20 O 1S 0.00017 0.00016 0.00005 -0.00011 0.00000 157 2S -0.00051 -0.00055 -0.00017 0.00025 0.00013 158 2PX 0.00016 0.00088 0.00094 0.00017 -0.00009 159 2PY 0.00000 0.00000 -0.00031 0.00046 -0.00005 160 2PZ 0.00057 0.00045 0.00014 -0.00175 0.00007 161 3S 0.00011 0.00027 -0.00047 0.00070 -0.00070 162 3PX -0.00020 0.00035 0.00083 -0.00011 0.00009 163 3PY 0.00005 0.00008 -0.00030 0.00019 -0.00017 164 3PZ 0.00055 0.00015 -0.00014 -0.00076 0.00036 165 4XX -0.00011 -0.00007 0.00008 -0.00020 0.00001 166 4YY 0.00002 -0.00005 -0.00002 0.00001 0.00004 167 4ZZ -0.00003 -0.00002 -0.00004 0.00007 0.00006 168 4XY -0.00001 0.00005 0.00003 -0.00002 0.00002 169 4XZ -0.00003 0.00000 -0.00003 -0.00005 0.00000 170 4YZ -0.00004 0.00000 0.00003 -0.00017 0.00002 171 21 C 1S 0.00013 0.00003 -0.00003 0.00016 -0.00007 172 2S -0.00018 0.00009 -0.00003 -0.00059 0.00011 173 2PX 0.00006 -0.00010 0.00012 0.00040 -0.00005 174 2PY -0.00002 -0.00026 -0.00017 0.00029 -0.00002 175 2PZ 0.00037 0.00014 -0.00013 0.00018 0.00016 176 3S -0.00020 -0.00002 0.00016 -0.00112 0.00013 177 3PX -0.00012 0.00010 0.00009 0.00002 -0.00009 178 3PY 0.00008 -0.00009 -0.00006 0.00014 0.00004 179 3PZ 0.00041 0.00051 -0.00026 0.00024 0.00028 180 4XX 0.00002 0.00004 -0.00004 0.00007 0.00002 181 4YY 0.00002 0.00002 0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 0.00001 0.00000 -0.00001 183 4XY -0.00002 -0.00010 0.00001 -0.00004 -0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 185 4YZ 0.00002 0.00009 0.00000 0.00009 0.00001 186 22 H 1S -0.00012 -0.00023 0.00000 -0.00017 -0.00002 187 2S -0.00042 -0.00084 0.00028 -0.00005 -0.00029 188 23 H 1S 0.00009 0.00020 -0.00012 0.00031 0.00004 189 2S 0.00042 0.00041 -0.00035 0.00087 0.00012 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX 0.00315 -0.00483 0.35439 34 2PY -0.00191 -0.00376 0.02302 0.41151 35 2PZ 0.00214 0.00093 0.04001 -0.00391 0.38399 36 3S -0.19781 0.29070 0.01225 0.00351 -0.02807 37 3PX -0.00758 0.01604 0.19637 -0.01982 -0.03217 38 3PY 0.00758 0.00820 0.00467 0.13002 0.01757 39 3PZ 0.00298 -0.00462 -0.04853 0.01429 0.17020 40 4XX -0.01132 -0.01296 -0.00889 -0.00494 -0.00137 41 4YY -0.01838 0.00158 0.00429 0.02195 -0.00252 42 4ZZ -0.01398 -0.00730 0.00781 -0.01079 0.00470 43 4XY -0.00162 0.00345 -0.00761 0.00005 -0.00415 44 4XZ -0.00249 0.00560 -0.00453 -0.00528 -0.00116 45 4YZ 0.00081 -0.00153 -0.00335 -0.00229 -0.01081 46 4 C 1S 0.01788 -0.03384 0.05515 0.03904 0.04364 47 2S -0.03602 0.06176 -0.11750 -0.07544 -0.08981 48 2PX -0.05992 0.12167 0.00705 -0.13784 -0.21177 49 2PY -0.03620 0.07533 -0.13524 -0.05069 -0.08010 50 2PZ -0.04301 0.08348 -0.24261 -0.06401 -0.01514 51 3S 0.01167 0.01681 -0.04583 -0.10480 -0.05017 52 3PX -0.00739 0.03363 0.07526 -0.06144 -0.09000 53 3PY -0.00604 0.00949 -0.09235 0.00969 -0.03204 54 3PZ 0.00475 0.00613 -0.09989 -0.00561 0.03878 55 4XX -0.00161 0.00278 0.00836 -0.00424 -0.00521 56 4YY 0.00118 -0.00344 0.00220 0.01331 0.00246 57 4ZZ -0.00024 0.00008 -0.00219 -0.00190 0.01017 58 4XY -0.00373 0.00671 -0.00236 0.00163 -0.00838 59 4XZ -0.00330 0.00637 -0.00296 -0.00724 0.00074 60 4YZ -0.00332 0.00625 -0.00857 0.00162 -0.00096 61 5 H 1S -0.00753 0.01707 -0.03031 -0.01510 -0.01497 62 2S -0.01234 0.02410 -0.06563 -0.03044 -0.02984 63 6 H 1S 0.01338 -0.02791 0.03271 0.00421 0.03215 64 2S 0.01887 -0.03229 0.07741 -0.00143 0.06794 65 7 C 1S -0.00096 0.00324 0.00345 -0.00441 -0.00066 66 2S 0.00309 -0.00397 -0.00801 0.00651 0.00422 67 2PX -0.00602 0.01970 0.00550 -0.00668 -0.00167 68 2PY 0.00166 -0.00257 -0.02186 0.01611 0.01217 69 2PZ 0.00543 -0.01608 -0.01141 0.00646 0.00573 70 3S -0.00390 -0.01547 -0.01235 0.04106 -0.01991 71 3PX -0.00525 0.01582 0.01447 -0.00809 -0.01702 72 3PY -0.00344 0.00096 -0.00298 0.01500 -0.01066 73 3PZ 0.00095 -0.01385 -0.02189 0.00945 -0.00461 74 4XX -0.00015 0.00009 -0.00100 -0.00029 0.00082 75 4YY 0.00008 -0.00002 0.00029 0.00010 -0.00048 76 4ZZ -0.00011 0.00080 0.00016 -0.00085 0.00001 77 4XY 0.00037 -0.00017 -0.00560 0.00230 0.00325 78 4XZ -0.00016 0.00052 0.00162 -0.00076 -0.00149 79 4YZ -0.00043 0.00030 0.00505 -0.00154 -0.00330 80 8 H 1S -0.00217 0.00570 0.01886 -0.00820 -0.01269 81 2S -0.00428 0.00822 0.02243 -0.01240 -0.02170 82 9 C 1S -0.00195 0.00260 -0.00844 0.00428 0.00245 83 2S 0.00085 -0.01172 0.01025 -0.00287 -0.00673 84 2PX 0.00438 -0.00254 -0.10007 0.03473 0.05651 85 2PY 0.00057 -0.00518 0.02519 -0.01767 -0.00962 86 2PZ -0.00771 0.01090 0.08812 -0.02312 -0.05946 87 3S 0.01939 -0.00898 0.03369 -0.03756 0.01772 88 3PX -0.00116 0.00241 -0.06897 0.02648 0.05827 89 3PY -0.00042 -0.00593 0.01876 0.00967 -0.01997 90 3PZ 0.00289 0.00279 0.07191 -0.01844 -0.02544 91 4XX -0.00166 0.00291 0.00639 -0.00236 -0.00506 92 4YY -0.00015 -0.00072 -0.00200 0.00233 0.00114 93 4ZZ 0.00005 -0.00093 -0.00300 0.00031 0.00308 94 4XY 0.00065 -0.00175 -0.00232 -0.00081 0.00135 95 4XZ 0.00087 -0.00215 -0.00444 0.00155 0.00101 96 4YZ -0.00069 0.00189 0.00161 0.00050 -0.00103 97 10 H 1S 0.00600 -0.01492 -0.02504 0.00206 0.02148 98 2S 0.00674 -0.01323 -0.02736 0.00706 0.02822 99 11 H 1S -0.05969 0.11295 0.02942 0.26416 -0.02262 100 2S -0.01311 0.02596 0.00928 0.24494 -0.02196 101 12 H 1S -0.00252 0.00795 0.01087 -0.00924 -0.00291 102 2S -0.00361 0.01394 0.03432 -0.02541 -0.00578 103 13 C 1S 0.01252 -0.02297 -0.02143 0.02956 -0.05184 104 2S -0.02336 0.03914 0.04299 -0.05548 0.10796 105 2PX 0.01708 -0.03373 0.00050 0.02749 -0.08299 106 2PY -0.02350 0.04868 0.02058 -0.03157 0.11041 107 2PZ 0.06431 -0.13740 -0.10107 0.12208 -0.23452 108 3S 0.00258 0.02396 0.09359 -0.11182 0.08683 109 3PX 0.00270 -0.01328 -0.00003 0.01603 -0.03734 110 3PY -0.00571 0.01148 0.01359 0.00260 0.05339 111 3PZ 0.01309 -0.04402 -0.04350 0.05775 -0.11715 112 4XX 0.00197 -0.00450 -0.00736 0.00167 -0.00375 113 4YY 0.00081 -0.00222 -0.00072 0.00983 -0.00224 114 4ZZ -0.00456 0.00848 0.00573 -0.00739 0.00103 115 4XY 0.00115 -0.00204 0.00143 -0.00103 -0.00361 116 4XZ -0.00264 0.00524 -0.00785 -0.00344 0.00571 117 4YZ 0.00410 -0.00767 -0.00393 -0.00341 -0.00869 118 14 H 1S 0.00809 -0.01963 -0.02500 0.00184 -0.02345 119 2S 0.01421 -0.02688 -0.08199 0.01218 -0.02899 120 15 H 1S 0.00810 -0.02346 -0.00301 0.00515 -0.02613 121 2S 0.01255 -0.02988 0.00775 0.01032 -0.05902 122 16 C 1S -0.00202 0.00420 0.00310 -0.00914 0.00489 123 2S 0.00459 -0.00918 -0.00431 0.01813 -0.01663 124 2PX -0.00180 0.00337 0.00565 -0.00361 0.00159 125 2PY 0.01024 -0.02612 -0.00236 0.03529 -0.03068 126 2PZ -0.00336 0.01374 0.00368 -0.00754 0.02387 127 3S -0.00082 -0.01381 -0.04768 0.07650 0.00219 128 3PX 0.00044 0.00408 0.00897 -0.00860 -0.00185 129 3PY 0.00685 -0.01928 -0.00922 0.05188 -0.01857 130 3PZ 0.00016 0.00716 0.01325 -0.00332 0.01589 131 4XX -0.00043 0.00105 0.00160 -0.00085 -0.00003 132 4YY -0.00057 0.00088 0.00257 -0.00192 0.00053 133 4ZZ 0.00018 -0.00091 -0.00295 0.00150 0.00092 134 4XY 0.00034 -0.00060 0.00054 0.00070 -0.00295 135 4XZ -0.00007 0.00012 0.00227 -0.00068 -0.00232 136 4YZ 0.00151 -0.00341 -0.00257 0.00454 -0.00723 137 17 H 1S -0.00421 0.01109 0.01223 -0.01109 0.01091 138 2S -0.00628 0.01442 0.02776 -0.02015 0.01333 139 18 H 1S -0.00194 0.00810 -0.00892 -0.00400 0.02445 140 2S -0.00257 0.00829 -0.01196 -0.01247 0.03388 141 19 O 1S -0.00006 0.00124 0.00404 -0.00016 0.00063 142 2S 0.00144 -0.00357 -0.00922 0.00011 0.00160 143 2PX -0.00871 0.01382 0.06018 -0.01144 -0.01992 144 2PY 0.00185 -0.00158 -0.00860 -0.00101 0.00434 145 2PZ 0.00815 -0.00917 -0.05232 0.01312 0.02773 146 3S -0.00560 -0.00092 -0.01762 0.00057 -0.01791 147 3PX -0.00393 0.01001 0.05169 -0.01067 -0.01445 148 3PY 0.00167 -0.00082 -0.00514 -0.00137 0.00722 149 3PZ 0.00725 -0.00761 -0.04912 0.01409 0.03125 150 4XX 0.00024 -0.00022 0.00249 -0.00102 -0.00083 151 4YY 0.00041 0.00028 0.00014 0.00053 0.00077 152 4ZZ 0.00077 -0.00013 -0.00221 0.00025 0.00242 153 4XY 0.00030 -0.00069 -0.00263 0.00048 0.00036 154 4XZ 0.00009 -0.00043 -0.00078 0.00004 0.00006 155 4YZ -0.00035 0.00059 0.00104 0.00015 -0.00079 156 20 O 1S -0.00022 -0.00083 -0.00029 0.00057 -0.00038 157 2S -0.00032 0.00189 0.00260 -0.00159 -0.00241 158 2PX 0.00196 -0.01053 -0.00511 0.00636 0.00385 159 2PY -0.00012 0.00069 0.00506 -0.00592 -0.00207 160 2PZ -0.00038 0.00618 -0.01086 0.00506 0.00367 161 3S 0.00417 0.00260 -0.00467 -0.00354 0.01629 162 3PX 0.00087 -0.00950 -0.00800 0.00668 0.00037 163 3PY 0.00084 0.00063 0.00068 -0.00534 0.00212 164 3PZ -0.00100 0.00695 -0.00653 0.00313 0.00013 165 4XX 0.00013 -0.00070 -0.00054 0.00032 -0.00035 166 4YY -0.00035 0.00001 0.00039 -0.00001 -0.00100 167 4ZZ -0.00059 0.00049 0.00161 -0.00047 -0.00143 168 4XY -0.00006 -0.00032 0.00006 -0.00005 -0.00023 169 4XZ -0.00001 0.00012 0.00024 -0.00009 -0.00015 170 4YZ 0.00000 0.00005 0.00046 -0.00022 -0.00048 171 21 C 1S 0.00031 0.00016 -0.00230 0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 -0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 0.00129 0.00106 174 2PY -0.00029 0.00035 0.00362 0.00069 0.00186 175 2PZ -0.00089 0.00172 -0.00117 0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 -0.00313 -0.00050 177 3PX 0.00070 0.00067 -0.00054 -0.00011 0.00161 178 3PY 0.00010 -0.00080 -0.00120 -0.00034 0.00116 179 3PZ -0.00012 0.00145 -0.01063 0.00170 0.00866 180 4XX 0.00047 -0.00028 -0.00260 0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 -0.00051 -0.00089 183 4XY -0.00036 0.00075 0.00234 -0.00068 -0.00100 184 4XZ -0.00011 0.00015 0.00004 0.00017 -0.00005 185 4YZ 0.00050 -0.00078 -0.00242 0.00047 0.00097 186 22 H 1S -0.00145 0.00102 0.00985 -0.00186 -0.00338 187 2S -0.00191 0.00050 0.01930 -0.00327 -0.01360 188 23 H 1S 0.00142 -0.00087 -0.01077 0.00153 0.00282 189 2S 0.00191 -0.00083 -0.02156 0.00370 0.00565 36 37 38 39 40 36 3S 0.30063 37 3PX 0.02129 0.12487 38 3PY -0.00563 -0.00624 0.05321 39 3PZ -0.02581 -0.05271 0.01513 0.09658 40 4XX -0.01129 -0.00518 -0.00167 0.00075 0.00149 41 4YY 0.00386 0.00114 0.00652 -0.00038 -0.00052 42 4ZZ -0.00678 0.00449 -0.00330 -0.00006 0.00007 43 4XY 0.00321 -0.00319 -0.00011 -0.00028 0.00000 44 4XZ 0.00351 -0.00169 -0.00145 0.00063 -0.00001 45 4YZ -0.00060 -0.00006 -0.00162 -0.00357 0.00014 46 4 C 1S -0.00917 0.01230 0.00984 0.00436 -0.00196 47 2S 0.03347 -0.03508 -0.02573 -0.01209 0.00317 48 2PX 0.13112 0.04974 -0.05356 -0.09572 -0.01089 49 2PY 0.04998 -0.06231 -0.00538 -0.03266 0.00515 50 2PZ 0.09079 -0.12909 -0.02376 0.02877 0.00700 51 3S -0.02632 0.00784 -0.01880 -0.00661 0.00431 52 3PX 0.02878 0.06573 -0.01759 -0.05088 -0.00751 53 3PY 0.00108 -0.05178 0.00218 0.00023 0.00330 54 3PZ 0.00197 -0.06094 0.00262 0.03337 0.00592 55 4XX 0.00396 0.00568 -0.00159 -0.00484 -0.00025 56 4YY -0.00287 -0.00025 0.00408 0.00198 -0.00020 57 4ZZ -0.00161 -0.00269 0.00056 0.00448 0.00012 58 4XY 0.00854 0.00000 0.00027 -0.00454 -0.00005 59 4XZ 0.00402 -0.00055 -0.00162 0.00042 0.00004 60 4YZ 0.00762 -0.00548 0.00013 0.00162 -0.00034 61 5 H 1S 0.04153 -0.02563 -0.00659 -0.01358 0.00034 62 2S 0.04889 -0.04372 -0.01573 -0.01523 0.00109 63 6 H 1S -0.05771 0.01770 0.01040 0.00730 0.00307 64 2S -0.05898 0.03769 0.01145 0.01283 0.00157 65 7 C 1S -0.00040 0.00317 0.00096 -0.00133 -0.00050 66 2S -0.00631 -0.00581 0.00158 0.00434 0.00121 67 2PX -0.01557 0.01646 0.02125 -0.00020 -0.00642 68 2PY -0.00887 -0.01834 0.00077 0.01981 -0.00219 69 2PZ 0.00404 -0.02242 -0.01484 -0.00081 0.00551 70 3S -0.00131 -0.00672 0.00009 -0.00727 0.00314 71 3PX -0.00105 0.01960 0.01035 -0.00998 -0.00457 72 3PY -0.00791 0.00146 0.00611 0.00096 -0.00247 73 3PZ 0.00824 -0.02260 -0.01130 -0.00260 0.00448 74 4XX 0.00048 -0.00095 -0.00073 0.00042 0.00002 75 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 76 4ZZ -0.00076 0.00059 0.00107 -0.00013 -0.00011 77 4XY -0.00075 -0.00377 0.00101 0.00331 -0.00023 78 4XZ -0.00094 0.00169 0.00101 -0.00148 -0.00002 79 4YZ 0.00172 0.00388 -0.00112 -0.00305 0.00021 80 8 H 1S 0.00326 0.01990 0.00386 -0.01165 -0.00039 81 2S 0.00516 0.02250 0.00370 -0.01651 -0.00119 82 9 C 1S 0.00479 0.00167 0.00191 0.00396 -0.00149 83 2S 0.00189 -0.00231 -0.00686 -0.00722 0.00264 84 2PX -0.00880 -0.06592 0.01521 0.05403 -0.00496 85 2PY 0.00295 0.01541 -0.00271 -0.01961 0.00346 86 2PZ 0.03434 0.06242 -0.01960 -0.05024 0.00291 87 3S 0.00633 0.00808 -0.01663 -0.00658 0.00472 88 3PX -0.01131 -0.04890 0.01405 0.04815 -0.00307 89 3PY 0.00142 0.01363 -0.00005 -0.01788 0.00193 90 3PZ 0.01276 0.04702 -0.01041 -0.03220 0.00247 91 4XX 0.00712 0.00462 -0.00312 -0.00457 -0.00044 92 4YY -0.00221 -0.00123 0.00109 0.00142 0.00004 93 4ZZ -0.00431 -0.00194 0.00251 0.00257 0.00018 94 4XY 0.00026 -0.00166 -0.00187 0.00108 0.00038 95 4XZ -0.00174 -0.00304 0.00075 0.00144 0.00023 96 4YZ -0.00001 0.00253 0.00115 0.00021 -0.00043 97 10 H 1S -0.01940 -0.02450 0.00643 0.01187 0.00237 98 2S -0.02511 -0.02492 0.01126 0.01827 0.00128 99 11 H 1S 0.11235 0.00498 0.08410 -0.00405 -0.00852 100 2S 0.03320 -0.01110 0.07232 0.00217 -0.00501 101 12 H 1S 0.00543 0.01174 0.00990 -0.00326 -0.00021 102 2S 0.01443 0.02815 0.00401 -0.00904 -0.00090 103 13 C 1S -0.00158 -0.00447 0.00708 -0.00574 0.00165 104 2S 0.01520 0.01064 -0.01664 0.02430 -0.00383 105 2PX -0.03857 0.00011 0.00297 -0.01549 0.00730 106 2PY 0.03620 0.00744 -0.01298 0.05084 -0.00065 107 2PZ -0.11064 -0.03885 0.01884 -0.09077 0.00545 108 3S 0.00025 0.04851 -0.02853 -0.00063 -0.00365 109 3PX -0.01153 -0.00165 -0.00036 -0.00754 0.00317 110 3PY 0.00988 0.00133 -0.00475 0.02377 -0.00081 111 3PZ -0.02319 -0.01622 0.00275 -0.04787 0.00129 112 4XX -0.00464 -0.00411 -0.00008 0.00009 0.00055 113 4YY -0.00177 -0.00125 0.00342 -0.00014 -0.00011 114 4ZZ 0.00861 0.00455 -0.00229 -0.00148 -0.00043 115 4XY -0.00249 0.00119 -0.00060 -0.00105 0.00026 116 4XZ 0.00331 -0.00505 -0.00034 0.00512 0.00024 117 4YZ -0.00613 -0.00155 -0.00276 -0.00415 0.00030 118 14 H 1S -0.03206 -0.01668 -0.00582 0.00220 0.00458 119 2S -0.04475 -0.04620 0.00375 0.01692 0.00610 120 15 H 1S -0.01620 0.00408 -0.00731 -0.02954 -0.00244 121 2S -0.01438 0.01446 -0.00676 -0.04306 -0.00103 122 16 C 1S 0.00385 0.00368 -0.00396 0.00182 0.00030 123 2S -0.00945 -0.00480 0.00899 -0.00699 -0.00104 124 2PX 0.01291 -0.00201 -0.00014 -0.00416 0.00016 125 2PY -0.02808 -0.00942 0.01240 -0.02231 -0.00101 126 2PZ -0.00623 0.01452 0.02513 0.02494 0.00235 127 3S -0.01019 -0.04237 0.02364 0.01384 -0.00084 128 3PX 0.00770 0.00407 -0.00201 -0.00494 0.00010 129 3PY -0.01837 -0.01155 0.01565 -0.00894 -0.00038 130 3PZ -0.00340 0.01371 0.01143 0.01345 0.00079 131 4XX 0.00059 0.00185 0.00079 -0.00002 0.00012 132 4YY 0.00051 0.00138 -0.00036 -0.00117 -0.00021 133 4ZZ -0.00049 -0.00227 -0.00067 0.00161 0.00010 134 4XY -0.00113 0.00075 0.00018 -0.00084 0.00020 135 4XZ -0.00028 0.00192 -0.00021 -0.00237 -0.00014 136 4YZ -0.00211 -0.00124 0.00039 -0.00342 0.00004 137 17 H 1S 0.01101 0.00909 0.00455 0.00278 -0.00024 138 2S 0.01060 0.02205 0.00342 -0.00199 -0.00114 139 18 H 1S -0.00359 -0.00075 0.00943 0.02498 0.00137 140 2S 0.00099 -0.00617 0.00177 0.02867 0.00250 141 19 O 1S -0.00071 -0.00230 0.00275 -0.00410 0.00035 142 2S 0.00712 0.00370 -0.00818 0.00912 -0.00046 143 2PX 0.06015 0.03303 -0.03526 -0.03603 -0.00294 144 2PY -0.03805 0.01208 0.00552 0.01762 0.00032 145 2PZ -0.09379 -0.02382 0.05511 0.04421 0.00201 146 3S 0.00111 0.00863 -0.00729 0.00833 -0.00246 147 3PX 0.04693 0.02864 -0.02790 -0.02875 -0.00148 148 3PY -0.02464 0.00709 0.00345 0.01326 0.00033 149 3PZ -0.06965 -0.02554 0.04139 0.04032 0.00128 150 4XX -0.00102 0.00166 0.00027 -0.00089 0.00033 151 4YY 0.00234 -0.00115 -0.00011 -0.00071 -0.00001 152 4ZZ 0.00016 -0.00189 -0.00023 0.00145 -0.00001 153 4XY -0.00189 -0.00172 0.00110 0.00119 0.00010 154 4XZ 0.00061 -0.00060 -0.00050 0.00008 -0.00002 155 4YZ 0.00343 0.00027 -0.00176 -0.00116 -0.00021 156 20 O 1S 0.00478 0.00034 -0.00292 -0.00037 0.00005 157 2S -0.01174 0.00062 0.00710 -0.00261 0.00009 158 2PX 0.01340 -0.00598 -0.01719 0.00465 0.00284 159 2PY -0.01504 0.01029 0.00351 -0.00627 0.00057 160 2PZ -0.00940 -0.00676 0.01292 0.01134 -0.00300 161 3S -0.02205 -0.00577 0.01075 0.01418 -0.00127 162 3PX 0.00990 -0.00764 -0.01269 0.00164 0.00285 163 3PY -0.01203 0.00555 0.00296 -0.00118 0.00037 164 3PZ -0.00810 -0.00205 0.01200 0.00637 -0.00270 165 4XX -0.00027 -0.00061 -0.00014 -0.00022 0.00027 166 4YY -0.00009 0.00059 0.00005 -0.00109 0.00006 167 4ZZ 0.00112 0.00155 -0.00034 -0.00116 -0.00011 168 4XY 0.00078 0.00003 -0.00066 -0.00012 0.00012 169 4XZ -0.00042 0.00039 0.00024 -0.00009 -0.00002 170 4YZ 0.00012 0.00021 0.00012 -0.00030 0.00002 171 21 C 1S -0.00427 -0.00077 0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 -0.00097 -0.00391 0.00020 173 2PX -0.01578 -0.00103 0.00453 0.00865 0.00021 174 2PY 0.00790 -0.00267 0.00141 -0.00228 -0.00035 175 2PZ 0.01037 -0.00060 -0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 -0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 -0.00155 0.00251 -0.00030 178 3PY -0.00407 -0.00169 0.00206 0.00055 0.00023 179 3PZ -0.00685 -0.00525 0.00533 0.00993 -0.00113 180 4XX -0.00398 -0.00129 0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 -0.00301 -0.00210 -0.00004 183 4XY 0.00072 0.00172 -0.00061 -0.00133 -0.00015 184 4XZ 0.00051 -0.00014 0.00009 -0.00040 -0.00006 185 4YZ -0.00382 -0.00104 0.00135 0.00158 0.00024 186 22 H 1S 0.02159 0.00372 -0.01273 -0.00671 -0.00017 187 2S 0.03437 0.00893 -0.02261 -0.01664 0.00052 188 23 H 1S -0.01834 -0.00436 0.01006 0.00827 0.00012 189 2S -0.02970 -0.00958 0.01785 0.01473 -0.00027 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY 0.00013 -0.00035 0.00042 44 4XZ -0.00039 0.00006 0.00009 0.00069 45 4YZ -0.00011 -0.00004 0.00027 0.00008 0.00065 46 4 C 1S 0.00153 0.00017 -0.00334 -0.00415 -0.00299 47 2S -0.00338 -0.00118 0.00665 0.00766 0.00599 48 2PX -0.00154 0.00180 0.00346 0.00321 0.00806 49 2PY -0.01234 0.00099 -0.00260 0.00661 -0.00167 50 2PZ -0.00144 -0.01328 0.00806 0.00046 0.00180 51 3S -0.00597 0.00227 0.00401 0.00598 0.00437 52 3PX -0.00072 0.00471 -0.00042 0.00115 0.00323 53 3PY -0.00312 -0.00133 0.00006 0.00283 0.00034 54 3PZ -0.00082 -0.00632 0.00233 -0.00064 -0.00096 55 4XX -0.00024 0.00025 -0.00028 -0.00010 -0.00001 56 4YY 0.00096 -0.00037 0.00009 -0.00031 -0.00002 57 4ZZ -0.00047 0.00030 -0.00028 0.00010 -0.00044 58 4XY 0.00024 -0.00056 0.00027 -0.00010 0.00010 59 4XZ -0.00056 0.00018 0.00003 0.00045 -0.00005 60 4YZ 0.00029 -0.00043 0.00026 0.00003 0.00013 61 5 H 1S -0.00257 0.00002 -0.00085 0.00030 -0.00058 62 2S -0.00387 -0.00050 -0.00037 0.00117 -0.00017 63 6 H 1S -0.00534 0.00632 -0.00350 0.00387 -0.00211 64 2S -0.00515 0.00695 -0.00520 0.00176 -0.00393 65 7 C 1S -0.00011 0.00057 0.00027 0.00026 -0.00015 66 2S 0.00040 -0.00090 -0.00041 -0.00034 0.00011 67 2PX 0.00097 0.00319 0.00142 0.00302 -0.00055 68 2PY 0.00126 0.00002 -0.00056 0.00109 0.00046 69 2PZ -0.00060 -0.00255 -0.00099 -0.00228 0.00052 70 3S 0.00159 -0.00306 -0.00029 -0.00172 0.00055 71 3PX 0.00070 0.00203 0.00087 0.00155 -0.00013 72 3PY 0.00134 0.00063 0.00000 0.00055 0.00041 73 3PZ -0.00045 -0.00256 -0.00032 -0.00176 0.00045 74 4XX -0.00003 -0.00003 0.00001 -0.00002 0.00004 75 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00001 76 4ZZ 0.00000 0.00012 0.00007 0.00008 -0.00007 77 4XY 0.00013 -0.00002 0.00010 0.00023 -0.00004 78 4XZ -0.00001 0.00009 0.00005 -0.00002 0.00000 79 4YZ -0.00009 -0.00009 -0.00009 -0.00015 0.00003 80 8 H 1S -0.00023 0.00048 0.00024 0.00001 -0.00028 81 2S -0.00023 0.00102 0.00025 0.00013 -0.00010 82 9 C 1S 0.00012 -0.00031 0.00016 0.00082 -0.00007 83 2S -0.00134 -0.00051 -0.00064 -0.00233 0.00042 84 2PX 0.00229 0.00005 0.00256 0.00541 -0.00117 85 2PY -0.00230 0.00012 0.00041 -0.00262 -0.00042 86 2PZ -0.00079 -0.00138 -0.00185 -0.00200 0.00099 87 3S -0.00364 -0.00023 -0.00142 -0.00285 -0.00038 88 3PX 0.00184 -0.00015 0.00135 0.00369 -0.00132 89 3PY 0.00001 -0.00089 0.00003 -0.00203 0.00012 90 3PZ -0.00113 -0.00026 -0.00168 -0.00204 0.00000 91 4XX 0.00003 0.00011 0.00002 0.00022 0.00008 92 4YY 0.00015 -0.00007 -0.00001 -0.00004 -0.00001 93 4ZZ -0.00003 0.00003 0.00004 -0.00003 -0.00010 94 4XY -0.00013 -0.00018 -0.00002 -0.00006 -0.00001 95 4XZ -0.00003 -0.00010 0.00009 -0.00003 0.00000 96 4YZ 0.00015 0.00011 0.00003 0.00023 -0.00001 97 10 H 1S -0.00130 0.00016 0.00041 -0.00177 -0.00041 98 2S -0.00061 0.00053 0.00025 -0.00071 -0.00067 99 11 H 1S 0.01671 -0.00993 0.00155 -0.00194 -0.00169 100 2S 0.01588 -0.00874 0.00135 -0.00309 -0.00104 101 12 H 1S 0.00086 -0.00008 0.00059 -0.00023 -0.00041 102 2S 0.00150 -0.00030 0.00078 -0.00062 -0.00057 103 13 C 1S 0.00168 -0.00512 0.00133 -0.00200 0.00340 104 2S -0.00345 0.00885 -0.00249 0.00368 -0.00664 105 2PX 0.00095 -0.00570 -0.00081 0.00911 0.00319 106 2PY -0.00950 0.00773 0.00065 0.00272 0.00438 107 2PZ 0.00364 0.00068 0.00406 -0.00358 0.00854 108 3S -0.00684 0.01172 -0.00382 0.00373 -0.00655 109 3PX 0.00064 -0.00266 -0.00044 0.00421 0.00139 110 3PY -0.00362 0.00391 -0.00012 0.00107 0.00182 111 3PZ 0.00256 -0.00033 0.00239 -0.00117 0.00426 112 4XX -0.00029 0.00004 0.00017 0.00026 0.00039 113 4YY 0.00085 -0.00055 -0.00004 -0.00019 -0.00020 114 4ZZ -0.00039 0.00029 0.00001 -0.00011 0.00009 115 4XY -0.00005 -0.00009 -0.00006 0.00038 0.00013 116 4XZ -0.00016 -0.00052 0.00012 0.00062 -0.00011 117 4YZ -0.00031 0.00033 0.00008 -0.00002 0.00031 118 14 H 1S -0.00287 0.00116 0.00001 0.00707 0.00220 119 2S -0.00199 -0.00220 0.00147 0.00575 0.00328 120 15 H 1S -0.00242 0.00811 0.00106 -0.00401 0.00144 121 2S -0.00166 0.00535 0.00102 -0.00503 0.00280 122 16 C 1S -0.00148 0.00048 0.00034 0.00008 0.00110 123 2S 0.00319 -0.00116 -0.00074 -0.00025 -0.00199 124 2PX -0.00054 0.00019 -0.00001 -0.00082 0.00032 125 2PY 0.00818 -0.00393 -0.00173 -0.00099 -0.00724 126 2PZ -0.00101 0.00006 0.00056 -0.00056 0.00107 127 3S 0.00541 -0.00338 -0.00077 -0.00033 -0.00250 128 3PX -0.00059 0.00022 -0.00018 -0.00058 0.00018 129 3PY 0.00566 -0.00313 -0.00045 -0.00110 -0.00317 130 3PZ 0.00002 -0.00023 0.00014 -0.00060 0.00055 131 4XX -0.00023 0.00006 0.00006 -0.00005 0.00021 132 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 133 4ZZ -0.00009 -0.00005 0.00001 0.00003 0.00021 134 4XY 0.00003 -0.00017 -0.00002 0.00028 0.00007 135 4XZ -0.00003 0.00008 0.00002 0.00001 -0.00004 136 4YZ 0.00020 -0.00002 0.00012 -0.00009 0.00018 137 17 H 1S -0.00155 0.00123 0.00019 -0.00082 0.00098 138 2S -0.00210 0.00239 0.00041 -0.00093 0.00075 139 18 H 1S -0.00100 -0.00013 0.00010 0.00069 0.00105 140 2S -0.00204 -0.00038 -0.00006 0.00099 0.00117 141 19 O 1S 0.00017 0.00016 -0.00005 -0.00011 0.00000 142 2S -0.00051 -0.00055 0.00017 0.00025 -0.00013 143 2PX 0.00016 0.00088 -0.00094 0.00017 0.00009 144 2PY 0.00000 0.00000 -0.00031 -0.00046 -0.00005 145 2PZ 0.00057 0.00045 -0.00014 -0.00175 -0.00007 146 3S 0.00010 0.00027 0.00047 0.00071 0.00070 147 3PX -0.00019 0.00035 -0.00083 -0.00011 -0.00009 148 3PY -0.00005 -0.00008 -0.00030 -0.00019 -0.00017 149 3PZ 0.00055 0.00015 0.00014 -0.00076 -0.00036 150 4XX -0.00011 -0.00007 -0.00008 -0.00020 -0.00001 151 4YY 0.00002 -0.00005 0.00002 0.00001 -0.00004 152 4ZZ -0.00003 -0.00002 0.00004 0.00007 -0.00006 153 4XY 0.00001 -0.00005 0.00003 0.00002 0.00002 154 4XZ -0.00003 0.00000 0.00003 -0.00005 0.00000 155 4YZ 0.00004 0.00000 0.00003 0.00017 0.00002 156 20 O 1S -0.00013 -0.00024 -0.00001 -0.00001 0.00001 157 2S 0.00025 0.00047 0.00007 -0.00013 0.00003 158 2PX -0.00074 -0.00252 -0.00087 -0.00149 0.00036 159 2PY -0.00051 0.00016 0.00024 -0.00050 0.00001 160 2PZ 0.00126 0.00186 0.00054 0.00179 -0.00037 161 3S 0.00029 0.00151 -0.00019 0.00050 -0.00001 162 3PX -0.00057 -0.00228 -0.00059 -0.00134 0.00031 163 3PY -0.00046 0.00020 0.00018 -0.00030 -0.00001 164 3PZ 0.00102 0.00155 0.00056 0.00155 -0.00033 165 4XX -0.00002 -0.00012 -0.00002 -0.00009 0.00000 166 4YY -0.00002 -0.00004 0.00003 -0.00004 0.00001 167 4ZZ -0.00001 0.00003 0.00002 0.00003 -0.00001 168 4XY -0.00005 -0.00008 -0.00001 -0.00007 0.00001 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00004 0.00001 -0.00002 -0.00002 171 21 C 1S 0.00013 0.00003 0.00003 0.00016 0.00007 172 2S -0.00018 0.00009 0.00003 -0.00059 -0.00011 173 2PX 0.00006 -0.00010 -0.00012 0.00040 0.00005 174 2PY 0.00002 0.00026 -0.00017 -0.00029 -0.00002 175 2PZ 0.00037 0.00014 0.00013 0.00018 -0.00016 176 3S -0.00020 -0.00002 -0.00016 -0.00113 -0.00013 177 3PX -0.00012 0.00010 -0.00009 0.00002 0.00009 178 3PY -0.00008 0.00009 -0.00006 -0.00014 0.00004 179 3PZ 0.00041 0.00050 0.00026 0.00024 -0.00028 180 4XX 0.00002 0.00004 0.00004 0.00007 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 -0.00001 0.00000 0.00001 183 4XY 0.00002 0.00010 0.00001 0.00004 -0.00001 184 4XZ 0.00002 0.00001 0.00002 0.00002 0.00000 185 4YZ -0.00002 -0.00009 0.00000 -0.00009 0.00001 186 22 H 1S -0.00012 -0.00023 0.00000 -0.00017 0.00002 187 2S -0.00042 -0.00084 -0.00028 -0.00005 0.00029 188 23 H 1S 0.00009 0.00020 0.00012 0.00031 -0.00004 189 2S 0.00042 0.00041 0.00035 0.00087 -0.00012 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.06213 0.32496 48 2PX 0.00133 0.00226 0.36897 49 2PY -0.00053 -0.00162 -0.00011 0.41335 50 2PZ -0.00083 0.00777 0.03332 0.00266 0.39023 51 3S -0.16067 0.24765 -0.01951 -0.01122 -0.02947 52 3PX 0.00664 -0.02275 0.18140 -0.01273 -0.07523 53 3PY -0.00378 0.01622 -0.01321 0.13842 0.02579 54 3PZ 0.00494 -0.01459 -0.05969 0.00573 0.16793 55 4XX -0.01431 -0.00947 0.00801 0.00593 -0.00344 56 4YY -0.01700 -0.00308 -0.00428 -0.01307 -0.00040 57 4ZZ -0.01612 -0.00535 -0.00689 0.01026 -0.00256 58 4XY 0.00088 -0.00123 0.00498 0.00024 0.01075 59 4XZ -0.00455 0.00944 -0.00068 0.00920 -0.00219 60 4YZ 0.00203 -0.00343 0.00949 -0.00196 0.01031 61 5 H 1S 0.01228 -0.02562 0.01876 0.04294 0.01319 62 2S 0.01464 -0.02568 0.03389 0.08633 0.03938 63 6 H 1S -0.06016 0.11224 -0.13264 0.13079 -0.18747 64 2S -0.01303 0.02496 -0.12150 0.11787 -0.18085 65 7 C 1S -0.00069 0.00137 0.01089 -0.00262 -0.00738 66 2S 0.00058 -0.00173 -0.02273 0.00401 0.01701 67 2PX -0.00297 0.00820 0.07781 -0.01577 -0.05630 68 2PY 0.00009 0.00136 0.01163 -0.00430 -0.01177 69 2PZ 0.00128 -0.00390 -0.05907 0.01022 0.04329 70 3S 0.00390 -0.00677 -0.05254 0.01290 0.03693 71 3PX -0.00129 0.00638 0.05986 -0.01205 -0.04005 72 3PY 0.00151 -0.00182 0.02888 -0.00199 -0.02421 73 3PZ 0.00188 -0.00093 -0.04678 0.01428 0.04464 74 4XX -0.00022 0.00029 0.00077 -0.00019 0.00000 75 4YY -0.00006 0.00020 -0.00040 -0.00036 0.00041 76 4ZZ -0.00029 0.00039 0.00168 -0.00028 -0.00081 77 4XY -0.00007 0.00073 0.00112 -0.00003 0.00003 78 4XZ -0.00015 0.00017 0.00113 -0.00034 -0.00070 79 4YZ 0.00021 -0.00063 -0.00166 0.00047 0.00061 80 8 H 1S 0.00040 -0.00107 0.00591 0.00079 -0.00432 81 2S 0.00059 -0.00059 0.02536 0.00061 -0.01693 82 9 C 1S -0.00178 0.00269 0.00919 -0.00007 -0.00379 83 2S 0.00265 -0.00452 -0.02100 -0.00007 0.01060 84 2PX -0.00503 0.01912 0.03137 -0.00231 -0.00562 85 2PY 0.00170 -0.00504 -0.01828 0.00155 0.01159 86 2PZ 0.00224 -0.00609 -0.00582 0.00214 -0.00873 87 3S 0.00362 -0.01131 -0.05397 -0.00008 0.02765 88 3PX -0.00660 0.01009 0.00586 -0.00333 0.00106 89 3PY 0.00256 -0.00679 -0.01974 -0.00115 0.01112 90 3PZ 0.00154 -0.01149 -0.02472 0.00222 -0.00967 91 4XX -0.00079 0.00083 0.00598 -0.00039 -0.00412 92 4YY -0.00013 -0.00023 -0.00213 -0.00021 0.00109 93 4ZZ -0.00029 0.00012 -0.00135 -0.00021 0.00082 94 4XY -0.00016 0.00026 -0.00434 0.00101 0.00386 95 4XZ -0.00048 0.00093 -0.00196 0.00047 0.00187 96 4YZ -0.00029 0.00044 0.00517 -0.00091 -0.00430 97 10 H 1S 0.00083 -0.00296 -0.02683 0.00212 0.02058 98 2S 0.00005 -0.00132 -0.01968 0.00411 0.00495 99 11 H 1S 0.01211 -0.02454 -0.02455 -0.03575 -0.01201 100 2S 0.01361 -0.02472 -0.04781 -0.07142 -0.01046 101 12 H 1S -0.00849 0.01865 0.00145 -0.03521 0.00130 102 2S -0.01195 0.02528 0.01054 -0.06878 0.00305 103 13 C 1S -0.00300 0.00562 0.00514 0.00155 0.01145 104 2S 0.00650 -0.01505 -0.01444 -0.00591 -0.02805 105 2PX -0.00839 0.02187 -0.00068 0.01087 0.03290 106 2PY 0.00131 -0.00319 -0.00229 0.00421 -0.00689 107 2PZ -0.01208 0.03132 0.04903 0.00702 0.02307 108 3S 0.00759 -0.01647 0.00175 0.01090 -0.07810 109 3PX -0.00454 0.00903 -0.00129 0.00744 0.01496 110 3PY 0.00411 -0.00873 -0.00735 0.00451 -0.02097 111 3PZ -0.00802 0.01863 0.04076 -0.00838 0.02260 112 4XX -0.00114 0.00235 -0.00086 0.00219 0.00526 113 4YY 0.00068 -0.00152 -0.00310 -0.00171 -0.00200 114 4ZZ -0.00030 0.00016 0.00630 0.00095 -0.00133 115 4XY -0.00024 0.00073 0.00134 -0.00013 -0.00012 116 4XZ -0.00130 0.00293 -0.00156 0.00304 0.00928 117 4YZ -0.00054 0.00141 0.00384 0.00173 0.00056 118 14 H 1S -0.00759 0.01927 0.00234 0.01532 0.03244 119 2S -0.01116 0.02904 -0.00204 0.02105 0.07097 120 15 H 1S 0.00158 -0.00347 0.02933 -0.00309 -0.02866 121 2S 0.00142 -0.00405 0.02929 0.00013 -0.02535 122 16 C 1S -0.00267 0.00503 0.00128 -0.00375 0.00577 123 2S 0.00479 -0.00883 0.00214 0.00681 -0.01508 124 2PX -0.00207 0.00444 -0.00674 -0.00763 0.00881 125 2PY 0.00390 -0.00856 -0.02849 -0.01160 -0.00380 126 2PZ -0.00786 0.01255 -0.01133 -0.02367 0.02037 127 3S 0.01324 -0.02298 -0.02357 0.03019 -0.00944 128 3PX -0.00106 0.00172 -0.00051 -0.00183 0.00167 129 3PY 0.00348 -0.00738 -0.02760 -0.00891 0.00192 130 3PZ -0.00485 0.00736 -0.00616 -0.02432 0.00454 131 4XX -0.00029 0.00034 -0.00037 0.00022 0.00077 132 4YY -0.00010 0.00024 0.00060 -0.00192 -0.00177 133 4ZZ 0.00024 -0.00041 0.00010 0.00197 0.00059 134 4XY -0.00007 0.00035 0.00023 0.00100 0.00059 135 4XZ 0.00019 -0.00044 0.00102 0.00088 -0.00064 136 4YZ -0.00020 0.00082 0.00128 0.00015 0.00008 137 17 H 1S -0.00059 0.00017 0.00194 -0.00229 -0.00061 138 2S -0.00092 -0.00024 0.00535 -0.00699 -0.00763 139 18 H 1S -0.00137 0.00184 -0.00285 0.00018 0.00657 140 2S -0.00228 0.00336 -0.01502 0.00379 0.01956 141 19 O 1S 0.00025 -0.00140 -0.00322 -0.00047 0.00086 142 2S -0.00129 0.00318 0.00264 0.00153 0.00027 143 2PX 0.00317 -0.01246 -0.00852 -0.00185 -0.00690 144 2PY -0.00082 -0.00223 -0.00005 0.00070 0.00067 145 2PZ -0.00062 0.00105 0.00173 -0.00194 0.00447 146 3S 0.00114 0.00790 0.03874 0.00181 -0.01429 147 3PX 0.00189 -0.01051 -0.01370 -0.00021 -0.00372 148 3PY -0.00093 -0.00179 -0.00430 0.00012 0.00182 149 3PZ -0.00173 0.00208 -0.00205 -0.00177 0.00526 150 4XX -0.00008 -0.00055 -0.00230 0.00019 0.00099 151 4YY -0.00033 -0.00005 -0.00142 0.00003 0.00070 152 4ZZ -0.00035 0.00000 -0.00131 0.00040 0.00115 153 4XY -0.00003 0.00064 0.00059 0.00017 0.00032 154 4XZ 0.00017 0.00006 0.00018 0.00001 0.00009 155 4YZ 0.00007 0.00021 0.00132 -0.00016 -0.00089 156 20 O 1S 0.00003 0.00038 -0.00238 0.00041 0.00198 157 2S 0.00010 -0.00105 0.00425 -0.00032 -0.00298 158 2PX 0.00146 -0.00392 -0.04303 0.00710 0.03015 159 2PY -0.00082 -0.00067 -0.00103 -0.00082 0.00201 160 2PZ -0.00083 0.00297 0.03260 -0.00412 -0.02206 161 3S -0.00062 -0.00216 0.01710 -0.00387 -0.01805 162 3PX 0.00134 -0.00261 -0.03878 0.00824 0.03033 163 3PY -0.00076 -0.00013 -0.00032 -0.00031 0.00157 164 3PZ -0.00103 0.00346 0.03012 -0.00421 -0.01983 165 4XX 0.00009 -0.00010 -0.00275 0.00069 0.00236 166 4YY 0.00004 0.00005 -0.00045 0.00012 0.00073 167 4ZZ 0.00015 -0.00011 0.00128 0.00009 -0.00096 168 4XY 0.00003 -0.00009 -0.00141 0.00026 0.00123 169 4XZ 0.00002 -0.00004 0.00042 -0.00002 -0.00035 170 4YZ 0.00002 -0.00009 0.00003 0.00013 -0.00002 171 21 C 1S -0.00034 0.00050 0.00186 0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00525 -0.00021 0.00168 173 2PX -0.00090 0.00227 0.00497 0.00063 -0.00143 174 2PY 0.00109 -0.00156 -0.00104 -0.00156 -0.00200 175 2PZ 0.00032 0.00003 0.00697 -0.00135 -0.00801 176 3S 0.00165 -0.00332 -0.01102 -0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 0.00139 -0.00356 178 3PY 0.00028 -0.00057 -0.00142 -0.00024 0.00167 179 3PZ -0.00027 0.00123 0.01152 -0.00190 -0.00960 180 4XX -0.00023 0.00067 0.00161 0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 -0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 0.00012 0.00031 183 4XY 0.00002 -0.00031 0.00120 -0.00028 -0.00135 184 4XZ -0.00003 0.00015 0.00061 -0.00025 -0.00047 185 4YZ -0.00011 0.00011 -0.00132 0.00029 0.00148 186 22 H 1S 0.00063 -0.00138 -0.00488 0.00007 0.00086 187 2S 0.00066 -0.00226 -0.01326 0.00431 0.00874 188 23 H 1S -0.00094 0.00273 0.00763 -0.00022 -0.00253 189 2S -0.00200 0.00547 0.01683 -0.00112 -0.00555 51 52 53 54 55 51 3S 0.25010 52 3PX -0.00529 0.11999 53 3PY -0.00772 -0.02131 0.06237 54 3PZ -0.01273 -0.06578 0.01396 0.09330 55 4XX -0.00562 0.00526 -0.00006 -0.00248 0.00092 56 4YY -0.00311 -0.00157 -0.00297 0.00079 -0.00023 57 4ZZ -0.00246 -0.00263 0.00301 0.00047 0.00022 58 4XY -0.00261 -0.00016 -0.00037 0.00330 0.00019 59 4XZ 0.00814 -0.00040 0.00261 -0.00111 -0.00007 60 4YZ -0.00706 0.00159 0.00072 0.00212 -0.00003 61 5 H 1S -0.06039 -0.00249 0.01989 -0.00279 0.00081 62 2S -0.06761 -0.00572 0.03824 0.00226 0.00160 63 6 H 1S 0.11509 -0.03241 0.03912 -0.05971 -0.00192 64 2S 0.05423 -0.01788 0.02559 -0.05144 0.00069 65 7 C 1S 0.00207 0.00807 -0.00240 -0.00513 -0.00017 66 2S 0.00404 -0.01433 0.00315 0.01321 0.00011 67 2PX 0.03492 0.07600 -0.02114 -0.03845 -0.00104 68 2PY 0.00094 0.01106 0.00159 -0.01329 -0.00105 69 2PZ -0.02184 -0.05769 0.01045 0.03310 0.00011 70 3S -0.01673 -0.04058 0.01633 0.02602 0.00024 71 3PX 0.01874 0.05288 -0.01493 -0.03147 0.00003 72 3PY -0.00029 0.02556 0.00054 -0.01794 -0.00019 73 3PZ -0.02371 -0.04985 0.01447 0.02776 -0.00002 74 4XX -0.00099 -0.00035 0.00038 0.00045 -0.00005 75 4YY -0.00034 -0.00066 -0.00015 -0.00027 0.00002 76 4ZZ 0.00145 0.00195 -0.00056 -0.00077 -0.00002 77 4XY -0.00062 0.00072 0.00100 -0.00074 -0.00027 78 4XZ 0.00230 0.00173 -0.00120 0.00001 0.00005 79 4YZ -0.00015 -0.00124 -0.00023 0.00098 0.00026 80 8 H 1S 0.00813 0.00940 -0.00345 -0.00179 0.00094 81 2S 0.00618 0.02183 -0.00528 -0.01227 0.00117 82 9 C 1S 0.00660 0.00950 0.00149 -0.00354 -0.00071 83 2S -0.01527 -0.02241 -0.00030 0.00661 0.00088 84 2PX -0.01132 0.02167 0.01371 -0.02091 -0.00527 85 2PY -0.00913 -0.01859 -0.00229 0.01558 0.00107 86 2PZ -0.00465 -0.01003 -0.00720 0.00056 0.00439 87 3S -0.00268 -0.04286 -0.01053 0.02490 0.00169 88 3PX -0.00189 0.00790 0.00921 -0.00564 -0.00394 89 3PY -0.00725 -0.01495 -0.00065 0.01187 0.00084 90 3PZ 0.00410 -0.01274 -0.00995 0.00643 0.00308 91 4XX -0.00147 0.00315 -0.00123 -0.00385 0.00026 92 4YY 0.00113 -0.00075 0.00027 0.00119 -0.00010 93 4ZZ 0.00123 -0.00017 0.00052 0.00131 -0.00016 94 4XY -0.00143 -0.00423 0.00158 0.00243 -0.00005 95 4XZ -0.00108 -0.00206 0.00124 0.00098 -0.00017 96 4YZ 0.00187 0.00492 -0.00049 -0.00297 0.00001 97 10 H 1S -0.00649 -0.02163 0.00339 0.01690 -0.00102 98 2S -0.00200 -0.01156 0.00512 0.00921 -0.00140 99 11 H 1S -0.06200 -0.01712 -0.00229 -0.00667 -0.00145 100 2S -0.05922 -0.02896 -0.00593 -0.00120 -0.00308 101 12 H 1S 0.05609 0.00088 -0.03258 -0.00069 -0.00029 102 2S 0.06422 0.00664 -0.04800 -0.00210 -0.00007 103 13 C 1S 0.00523 0.00086 0.00403 0.00806 -0.00046 104 2S -0.00899 0.00033 -0.00849 -0.01522 0.00036 105 2PX 0.02770 -0.00835 0.02936 0.02850 -0.00027 106 2PY 0.00917 0.00778 0.00647 -0.00236 0.00009 107 2PZ 0.00220 0.01028 0.03196 -0.00730 -0.00133 108 3S 0.01674 0.02532 -0.02144 -0.03851 0.00276 109 3PX 0.00631 -0.00640 0.01540 0.01190 -0.00006 110 3PY -0.01091 0.00284 0.00708 -0.00932 -0.00007 111 3PZ -0.00610 0.00785 0.01123 -0.00484 -0.00042 112 4XX 0.00156 -0.00185 0.00296 0.00260 -0.00019 113 4YY -0.00276 -0.00146 0.00003 -0.00033 -0.00015 114 4ZZ 0.00089 0.00367 -0.00188 -0.00192 0.00036 115 4XY 0.00124 0.00085 0.00104 0.00037 0.00004 116 4XZ 0.00203 -0.00284 0.00235 0.00493 -0.00027 117 4YZ -0.00073 0.00128 0.00183 -0.00127 0.00005 118 14 H 1S 0.01770 -0.00667 0.02873 0.01867 -0.00089 119 2S 0.02303 -0.01667 0.03781 0.03879 -0.00252 120 15 H 1S -0.01230 0.01935 -0.00436 -0.03019 0.00081 121 2S -0.01121 0.01788 -0.00456 -0.02564 0.00164 122 16 C 1S 0.01091 0.00010 -0.00349 0.00343 0.00000 123 2S -0.02105 0.00217 0.00597 -0.00989 0.00002 124 2PX 0.01314 -0.00580 -0.01727 0.00099 0.00032 125 2PY -0.01907 -0.01994 -0.00707 0.00331 -0.00082 126 2PZ 0.07871 0.00221 -0.02449 0.03397 -0.00066 127 3S -0.06109 -0.01894 0.02946 -0.00434 -0.00151 128 3PX 0.00821 -0.00075 -0.00912 -0.00002 0.00052 129 3PY -0.01691 -0.01748 -0.00054 0.00540 -0.00108 130 3PZ 0.04098 0.00210 -0.01699 0.01557 -0.00033 131 4XX 0.00343 0.00067 -0.00109 0.00115 0.00006 132 4YY 0.00111 0.00062 -0.00183 -0.00139 0.00004 133 4ZZ -0.00283 -0.00075 0.00254 0.00033 -0.00006 134 4XY 0.00078 0.00013 0.00123 0.00081 0.00002 135 4XZ -0.00001 0.00164 -0.00060 -0.00082 0.00009 136 4YZ -0.00127 -0.00001 0.00086 -0.00131 -0.00003 137 17 H 1S 0.01950 0.00705 -0.01408 0.00038 0.00055 138 2S 0.02803 0.01618 -0.02155 -0.00398 0.00080 139 18 H 1S 0.02055 0.00050 0.00488 0.01533 -0.00054 140 2S 0.01847 -0.01192 0.00768 0.02316 -0.00055 141 19 O 1S 0.00079 -0.00142 -0.00426 0.00192 0.00007 142 2S -0.00745 -0.00210 0.00989 -0.00330 -0.00017 143 2PX -0.01267 -0.00817 -0.01627 -0.00864 0.00236 144 2PY 0.03843 0.01578 0.00470 0.01122 -0.00047 145 2PZ 0.04573 0.02055 0.00925 0.01854 -0.00184 146 3S 0.00170 0.02453 0.01277 -0.01834 -0.00011 147 3PX -0.01068 -0.01123 -0.01246 -0.00388 0.00200 148 3PY 0.02535 0.00766 0.00281 0.00921 -0.00036 149 3PZ 0.03139 0.01284 0.00864 0.01390 -0.00202 150 4XX 0.00069 -0.00147 -0.00013 0.00156 0.00013 151 4YY -0.00216 -0.00173 -0.00044 0.00007 0.00000 152 4ZZ -0.00044 -0.00103 0.00032 0.00067 -0.00012 153 4XY -0.00004 0.00020 0.00066 0.00002 -0.00009 154 4XZ -0.00101 -0.00032 0.00012 -0.00034 -0.00002 155 4YZ -0.00164 0.00030 -0.00037 -0.00151 0.00002 156 20 O 1S -0.00543 -0.00314 0.00232 0.00044 0.00000 157 2S 0.01365 0.00674 -0.00621 0.00084 0.00009 158 2PX -0.02272 -0.04386 0.01549 0.02318 0.00031 159 2PY 0.01674 0.00766 -0.00397 0.01235 -0.00001 160 2PZ 0.01046 0.03159 -0.00332 -0.02613 -0.00068 161 3S 0.01897 0.01954 -0.00641 -0.00831 -0.00044 162 3PX -0.01853 -0.03921 0.01308 0.02231 0.00021 163 3PY 0.01304 0.00582 -0.00226 0.00876 -0.00012 164 3PZ 0.01212 0.02959 -0.00470 -0.02175 -0.00053 165 4XX -0.00048 -0.00241 0.00063 0.00160 0.00002 166 4YY 0.00033 -0.00017 -0.00018 0.00088 0.00002 167 4ZZ -0.00012 0.00105 -0.00029 -0.00081 0.00007 168 4XY -0.00099 -0.00170 0.00061 0.00083 0.00003 169 4XZ 0.00059 0.00058 -0.00016 -0.00001 0.00001 170 4YZ -0.00005 0.00005 -0.00005 -0.00032 0.00003 171 21 C 1S 0.00279 0.00243 0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00496 -0.00172 0.00179 0.00027 173 2PX 0.01185 0.00676 0.00378 -0.00028 -0.00038 174 2PY -0.00972 -0.00404 -0.00215 -0.00347 0.00025 175 2PZ -0.00518 0.00459 -0.00088 -0.00843 -0.00017 176 3S -0.00761 -0.00954 -0.00351 0.00353 0.00052 177 3PX 0.00088 0.00233 0.00135 -0.00239 0.00000 178 3PY 0.00171 -0.00068 -0.00043 0.00243 -0.00004 179 3PZ 0.00308 0.01175 -0.00035 -0.00791 -0.00057 180 4XX 0.00206 0.00194 0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 -0.00041 -0.00013 0.00010 183 4XY 0.00118 0.00160 -0.00109 -0.00084 0.00006 184 4XZ -0.00047 0.00030 -0.00028 -0.00039 -0.00001 185 4YZ 0.00189 -0.00040 0.00074 0.00206 -0.00009 186 22 H 1S -0.01207 -0.00795 -0.00186 -0.00143 0.00039 187 2S -0.01738 -0.01862 -0.00055 0.00369 0.00096 188 23 H 1S 0.01090 0.00930 0.00200 -0.00084 -0.00050 189 2S 0.01797 0.01862 0.00257 -0.00354 -0.00101 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00019 0.00089 58 4XY 0.00000 -0.00032 0.00095 59 4XZ -0.00048 0.00026 -0.00017 0.00067 60 4YZ 0.00014 -0.00011 0.00042 -0.00028 0.00117 61 5 H 1S 0.00186 0.00080 0.00512 -0.00002 0.00716 62 2S -0.00151 0.00192 0.00529 0.00049 0.00782 63 6 H 1S -0.00407 0.00550 -0.00785 0.00827 -0.01087 64 2S -0.00362 0.00647 -0.00774 0.00608 -0.01062 65 7 C 1S -0.00007 -0.00009 -0.00015 0.00014 0.00012 66 2S 0.00011 0.00012 0.00040 -0.00022 -0.00031 67 2PX 0.00086 0.00078 -0.00032 0.00094 0.00042 68 2PY 0.00089 0.00044 -0.00083 -0.00027 0.00109 69 2PZ -0.00024 -0.00055 -0.00062 -0.00048 0.00030 70 3S 0.00068 -0.00088 0.00199 -0.00100 -0.00082 71 3PX 0.00029 0.00002 0.00069 0.00051 -0.00006 72 3PY 0.00078 -0.00009 -0.00034 -0.00015 0.00064 73 3PZ -0.00031 -0.00039 0.00057 -0.00056 0.00063 74 4XX 0.00003 -0.00002 -0.00023 0.00002 0.00018 75 4YY 0.00000 -0.00001 0.00009 -0.00003 -0.00004 76 4ZZ -0.00001 0.00004 0.00008 0.00004 -0.00003 77 4XY 0.00012 0.00015 -0.00017 0.00000 0.00028 78 4XZ -0.00001 -0.00003 0.00010 0.00003 -0.00011 79 4YZ -0.00010 -0.00014 0.00022 0.00001 -0.00028 80 8 H 1S -0.00043 -0.00018 0.00129 0.00016 -0.00121 81 2S -0.00052 -0.00024 0.00125 0.00024 -0.00070 82 9 C 1S 0.00004 -0.00029 -0.00017 0.00039 0.00066 83 2S -0.00016 0.00024 0.00053 -0.00088 -0.00094 84 2PX 0.00263 0.00291 -0.00297 0.00048 0.00435 85 2PY -0.00085 -0.00015 0.00044 -0.00018 -0.00114 86 2PZ -0.00130 -0.00243 0.00268 0.00039 -0.00363 87 3S -0.00169 0.00040 0.00083 -0.00036 -0.00243 88 3PX 0.00184 0.00224 -0.00266 0.00043 0.00313 89 3PY 0.00011 -0.00090 0.00134 -0.00057 -0.00123 90 3PZ -0.00116 -0.00129 0.00150 0.00028 -0.00358 91 4XX -0.00010 -0.00022 0.00008 0.00007 -0.00014 92 4YY 0.00008 0.00001 -0.00001 -0.00004 0.00004 93 4ZZ 0.00007 0.00017 -0.00011 0.00001 0.00009 94 4XY -0.00004 0.00002 -0.00003 0.00000 0.00001 95 4XZ 0.00010 0.00012 -0.00007 -0.00003 0.00009 96 4YZ 0.00007 0.00000 0.00001 0.00008 0.00002 97 10 H 1S 0.00002 0.00110 -0.00076 -0.00068 0.00057 98 2S 0.00026 0.00140 -0.00166 -0.00025 0.00089 99 11 H 1S 0.00806 -0.00273 0.00411 -0.00313 0.00349 100 2S 0.00889 -0.00329 0.00215 -0.00474 0.00263 101 12 H 1S -0.00127 -0.00082 0.00167 -0.00027 0.00090 102 2S -0.00118 -0.00192 0.00249 -0.00048 0.00055 103 13 C 1S 0.00081 -0.00156 0.00079 -0.00073 0.00027 104 2S -0.00158 0.00302 -0.00173 0.00157 -0.00069 105 2PX 0.00138 -0.00377 0.00102 -0.00129 0.00015 106 2PY -0.00124 0.00210 -0.00250 0.00116 0.00024 107 2PZ 0.00397 -0.00733 0.00402 -0.00607 0.00075 108 3S -0.00435 0.00350 -0.00172 0.00278 -0.00357 109 3PX 0.00070 -0.00170 0.00039 -0.00059 0.00017 110 3PY 0.00008 0.00119 -0.00209 0.00026 -0.00024 111 3PZ 0.00203 -0.00434 0.00270 -0.00305 0.00127 112 4XX 0.00007 -0.00013 0.00006 -0.00013 0.00012 113 4YY 0.00035 -0.00004 0.00000 -0.00017 0.00008 114 4ZZ -0.00033 0.00002 0.00010 0.00024 -0.00004 115 4XY -0.00002 -0.00015 0.00001 -0.00004 -0.00002 116 4XZ -0.00010 0.00019 -0.00001 0.00024 0.00032 117 4YZ -0.00011 -0.00019 0.00008 -0.00013 -0.00005 118 14 H 1S 0.00033 -0.00156 0.00015 -0.00073 0.00083 119 2S 0.00077 -0.00124 0.00046 -0.00081 0.00265 120 15 H 1S -0.00014 -0.00072 0.00062 -0.00133 -0.00077 121 2S -0.00013 -0.00169 0.00141 -0.00151 -0.00146 122 16 C 1S -0.00020 -0.00037 -0.00004 0.00009 -0.00021 123 2S 0.00036 0.00057 0.00040 -0.00017 0.00066 124 2PX 0.00065 -0.00085 0.00037 -0.00006 -0.00122 125 2PY 0.00190 -0.00047 0.00034 -0.00073 -0.00083 126 2PZ 0.00059 -0.00074 -0.00159 0.00000 -0.00019 127 3S 0.00205 0.00193 -0.00050 -0.00078 0.00335 128 3PX -0.00004 -0.00043 0.00021 0.00014 -0.00073 129 3PY 0.00223 -0.00055 0.00015 -0.00102 -0.00066 130 3PZ 0.00057 -0.00069 -0.00145 -0.00003 -0.00060 131 4XX 0.00000 -0.00005 0.00006 0.00003 -0.00020 132 4YY -0.00008 0.00000 0.00012 0.00001 0.00000 133 4ZZ 0.00004 0.00005 -0.00026 -0.00002 0.00013 134 4XY -0.00002 -0.00008 0.00008 -0.00002 0.00000 135 4XZ 0.00005 -0.00005 0.00014 0.00004 -0.00038 136 4YZ 0.00008 -0.00019 0.00027 -0.00018 0.00006 137 17 H 1S 0.00013 -0.00008 0.00000 0.00035 -0.00131 138 2S 0.00006 -0.00013 0.00028 0.00060 -0.00304 139 18 H 1S -0.00031 0.00069 -0.00159 0.00023 0.00150 140 2S -0.00064 0.00071 -0.00181 0.00036 0.00143 141 19 O 1S -0.00006 -0.00013 -0.00001 -0.00007 -0.00018 142 2S 0.00022 0.00056 -0.00003 0.00008 0.00030 143 2PX -0.00167 -0.00254 0.00169 -0.00035 -0.00253 144 2PY -0.00014 -0.00020 -0.00006 0.00047 0.00051 145 2PZ 0.00100 0.00209 -0.00139 0.00009 0.00235 146 3S 0.00019 0.00009 0.00011 0.00016 0.00123 147 3PX -0.00128 -0.00180 0.00141 -0.00017 -0.00239 148 3PY -0.00012 -0.00005 -0.00014 0.00034 0.00031 149 3PZ 0.00108 0.00199 -0.00138 0.00012 0.00209 150 4XX -0.00005 -0.00002 0.00009 0.00000 -0.00014 151 4YY 0.00002 0.00003 0.00000 -0.00002 -0.00005 152 4ZZ 0.00001 0.00007 -0.00009 0.00001 0.00008 153 4XY 0.00007 0.00009 -0.00006 0.00000 0.00010 154 4XZ 0.00001 0.00003 -0.00001 -0.00002 0.00002 155 4YZ 0.00000 -0.00006 0.00002 -0.00001 -0.00002 156 20 O 1S -0.00004 0.00000 0.00015 -0.00004 -0.00002 157 2S 0.00004 -0.00011 -0.00016 0.00009 -0.00007 158 2PX -0.00041 -0.00058 -0.00003 -0.00051 0.00033 159 2PY -0.00024 -0.00028 0.00001 0.00026 -0.00006 160 2PZ 0.00034 0.00066 0.00025 0.00007 0.00020 161 3S 0.00028 0.00054 -0.00178 0.00022 0.00067 162 3PX -0.00031 -0.00046 0.00025 -0.00043 0.00026 163 3PY -0.00018 -0.00004 -0.00020 0.00024 0.00007 164 3PZ 0.00030 0.00051 0.00043 0.00015 0.00008 165 4XX -0.00002 -0.00001 0.00007 -0.00002 -0.00004 166 4YY -0.00002 -0.00004 0.00007 0.00000 -0.00003 167 4ZZ -0.00002 -0.00003 0.00009 0.00001 -0.00008 168 4XY -0.00003 -0.00003 0.00002 -0.00002 0.00001 169 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 170 4YZ -0.00002 0.00000 0.00006 0.00000 -0.00005 171 21 C 1S -0.00001 -0.00005 -0.00008 0.00009 0.00010 172 2S -0.00017 0.00000 0.00016 -0.00011 -0.00026 173 2PX 0.00030 0.00020 -0.00013 0.00023 0.00037 174 2PY 0.00004 0.00020 -0.00006 -0.00024 -0.00019 175 2PZ 0.00010 0.00011 -0.00029 0.00014 0.00024 176 3S -0.00031 -0.00026 0.00027 -0.00021 -0.00048 177 3PX -0.00001 0.00012 -0.00013 0.00011 0.00014 178 3PY -0.00003 0.00003 -0.00009 -0.00008 0.00011 179 3PZ 0.00029 0.00067 -0.00046 0.00021 0.00057 180 4XX 0.00009 0.00013 -0.00005 0.00004 0.00009 181 4YY -0.00002 0.00000 0.00001 -0.00002 0.00002 182 4ZZ -0.00006 -0.00011 0.00004 -0.00001 -0.00009 183 4XY -0.00004 -0.00008 0.00006 0.00002 -0.00010 184 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 185 4YZ 0.00003 0.00004 -0.00007 0.00001 0.00012 186 22 H 1S -0.00023 -0.00041 0.00014 -0.00006 -0.00038 187 2S -0.00051 -0.00114 0.00053 -0.00017 -0.00089 188 23 H 1S 0.00037 0.00047 -0.00021 0.00017 0.00044 189 2S 0.00070 0.00082 -0.00047 0.00027 0.00086 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.17899 0.17164 63 6 H 1S -0.02222 -0.02568 0.21693 64 2S -0.02568 -0.03291 0.17899 0.17164 65 7 C 1S -0.00015 -0.00151 -0.00005 0.00058 2.05255 66 2S -0.00040 0.00010 -0.00019 -0.00103 -0.06339 67 2PX -0.00505 -0.01516 0.00044 0.00607 0.01203 68 2PY -0.00069 -0.00607 -0.00075 -0.00444 -0.00506 69 2PZ 0.00682 0.00957 -0.00028 -0.00384 0.01511 70 3S 0.00376 0.00975 -0.00200 -0.00662 -0.17203 71 3PX -0.00141 -0.00671 -0.00181 0.00104 0.01878 72 3PY 0.00192 -0.00049 -0.00061 -0.00090 -0.00736 73 3PZ 0.01246 0.01872 -0.00424 -0.00986 0.00255 74 4XX 0.00035 0.00029 -0.00016 -0.00018 -0.01177 75 4YY -0.00008 -0.00018 -0.00019 -0.00042 -0.01725 76 4ZZ 0.00003 0.00021 -0.00006 0.00012 -0.01571 77 4XY -0.00004 0.00046 -0.00041 -0.00102 -0.00020 78 4XZ 0.00002 -0.00056 0.00004 0.00048 -0.00345 79 4YZ -0.00023 -0.00024 0.00040 0.00077 -0.00424 80 8 H 1S -0.00193 -0.00036 0.00095 0.00362 -0.06820 81 2S 0.00431 0.00495 -0.00010 0.00234 -0.02048 82 9 C 1S -0.00005 0.00058 -0.00015 -0.00151 0.01947 83 2S -0.00019 -0.00103 -0.00040 0.00010 -0.04084 84 2PX 0.00044 0.00607 -0.00505 -0.01516 0.01341 85 2PY 0.00075 0.00444 0.00069 0.00607 0.08014 86 2PZ -0.00028 -0.00384 0.00682 0.00956 -0.01089 87 3S -0.00200 -0.00661 0.00376 0.00975 0.00180 88 3PX -0.00181 0.00104 -0.00141 -0.00671 0.00344 89 3PY 0.00061 0.00090 -0.00193 0.00048 0.00105 90 3PZ -0.00424 -0.00986 0.01246 0.01872 -0.00661 91 4XX -0.00016 -0.00018 0.00035 0.00029 0.00325 92 4YY -0.00019 -0.00042 -0.00008 -0.00018 -0.00653 93 4ZZ -0.00006 0.00012 0.00003 0.00021 0.00346 94 4XY 0.00041 0.00102 0.00004 -0.00046 -0.00007 95 4XZ 0.00004 0.00048 0.00002 -0.00056 0.00133 96 4YZ -0.00040 -0.00077 0.00023 0.00024 -0.00081 97 10 H 1S 0.00095 0.00361 -0.00193 -0.00035 0.01654 98 2S -0.00010 0.00234 0.00432 0.00495 0.02040 99 11 H 1S -0.00941 -0.01833 -0.02289 -0.02724 -0.00154 100 2S -0.02008 -0.02682 -0.02758 -0.03410 -0.00261 101 12 H 1S -0.02290 -0.02724 -0.00941 -0.01833 0.00408 102 2S -0.02758 -0.03410 -0.02008 -0.02682 0.00291 103 13 C 1S -0.00090 -0.00047 -0.00710 -0.00909 -0.00135 104 2S 0.00147 -0.00004 0.01561 0.02150 0.00331 105 2PX 0.00009 0.00382 -0.01137 -0.02682 0.00010 106 2PY -0.00103 -0.00098 0.01107 0.01593 -0.00131 107 2PZ -0.00298 0.00410 -0.03375 -0.06649 -0.00447 108 3S 0.00354 -0.00168 0.04176 0.05147 0.00485 109 3PX 0.00130 0.00383 -0.00462 -0.01220 -0.00199 110 3PY 0.00023 0.00067 0.01304 0.01570 0.00085 111 3PZ -0.00070 0.00421 -0.02990 -0.04622 -0.00127 112 4XX 0.00044 0.00114 -0.00119 -0.00276 -0.00017 113 4YY -0.00008 -0.00033 0.00007 -0.00017 0.00005 114 4ZZ 0.00018 -0.00007 -0.00017 0.00099 0.00010 115 4XY 0.00020 0.00069 -0.00039 -0.00092 0.00010 116 4XZ 0.00062 0.00148 -0.00149 -0.00196 0.00018 117 4YZ 0.00110 0.00253 -0.00084 -0.00199 -0.00019 118 14 H 1S 0.00342 0.01033 -0.00882 -0.02287 0.00009 119 2S 0.00712 0.01814 -0.02135 -0.03821 -0.00157 120 15 H 1S -0.00063 -0.00022 -0.00034 -0.00360 -0.00124 121 2S -0.00021 -0.00044 -0.00120 -0.00328 -0.00321 122 16 C 1S -0.00710 -0.00909 -0.00090 -0.00047 -0.00160 123 2S 0.01561 0.02150 0.00147 -0.00005 0.00237 124 2PX -0.01138 -0.02683 0.00009 0.00382 0.00275 125 2PY -0.01106 -0.01592 0.00103 0.00097 0.00037 126 2PZ -0.03375 -0.06649 -0.00298 0.00410 -0.00219 127 3S 0.04177 0.05147 0.00354 -0.00168 0.00255 128 3PX -0.00463 -0.01221 0.00130 0.00383 0.00447 129 3PY -0.01304 -0.01569 -0.00023 -0.00067 0.00152 130 3PZ -0.02991 -0.04622 -0.00070 0.00421 -0.00311 131 4XX -0.00119 -0.00276 0.00044 0.00114 -0.00041 132 4YY 0.00007 -0.00017 -0.00008 -0.00033 0.00002 133 4ZZ -0.00017 0.00099 0.00018 -0.00007 -0.00071 134 4XY 0.00039 0.00092 -0.00020 -0.00069 -0.00011 135 4XZ -0.00149 -0.00196 0.00062 0.00148 0.00080 136 4YZ 0.00084 0.00199 -0.00110 -0.00253 0.00005 137 17 H 1S -0.00882 -0.02287 0.00342 0.01033 0.00211 138 2S -0.02135 -0.03822 0.00712 0.01814 0.00287 139 18 H 1S -0.00035 -0.00361 -0.00063 -0.00022 -0.00263 140 2S -0.00121 -0.00328 -0.00020 -0.00043 -0.00281 141 19 O 1S -0.00010 -0.00077 0.00019 0.00148 -0.00177 142 2S 0.00005 0.00190 0.00028 -0.00269 0.00716 143 2PX -0.00034 -0.00462 0.00315 0.00741 -0.01256 144 2PY -0.00008 -0.00423 0.00017 0.00120 -0.02271 145 2PZ -0.00141 -0.00298 -0.00405 -0.00151 0.00199 146 3S 0.00234 0.00493 -0.00398 -0.00955 -0.00338 147 3PX -0.00114 -0.00489 0.00455 0.00835 -0.00941 148 3PY -0.00026 -0.00317 0.00079 0.00169 -0.01410 149 3PZ -0.00126 -0.00198 -0.00269 -0.00183 0.00235 150 4XX -0.00010 -0.00028 0.00028 0.00063 0.00027 151 4YY -0.00015 0.00000 0.00012 0.00018 0.00139 152 4ZZ 0.00007 0.00022 0.00003 -0.00002 0.00102 153 4XY 0.00012 0.00030 -0.00020 -0.00051 -0.00070 154 4XZ 0.00005 0.00015 -0.00012 -0.00021 -0.00006 155 4YZ -0.00001 -0.00001 -0.00002 -0.00026 -0.00092 156 20 O 1S 0.00019 0.00148 -0.00010 -0.00077 0.00537 157 2S 0.00028 -0.00269 0.00005 0.00190 -0.00988 158 2PX 0.00315 0.00741 -0.00034 -0.00462 0.05683 159 2PY -0.00017 -0.00120 0.00008 0.00423 -0.02548 160 2PZ -0.00405 -0.00151 -0.00141 -0.00298 0.03477 161 3S -0.00398 -0.00954 0.00234 0.00493 0.01403 162 3PX 0.00455 0.00836 -0.00114 -0.00489 0.02658 163 3PY -0.00079 -0.00169 0.00026 0.00317 -0.01946 164 3PZ -0.00269 -0.00184 -0.00126 -0.00198 0.01512 165 4XX 0.00028 0.00063 -0.00010 -0.00028 -0.00369 166 4YY 0.00012 0.00018 -0.00015 0.00000 -0.00126 167 4ZZ 0.00003 -0.00002 0.00007 0.00022 -0.00089 168 4XY 0.00020 0.00051 -0.00012 -0.00030 0.00464 169 4XZ -0.00012 -0.00021 0.00005 0.00015 -0.00489 170 4YZ 0.00002 0.00026 0.00001 0.00001 0.00277 171 21 C 1S 0.00003 -0.00020 0.00003 -0.00020 -0.00316 172 2S 0.00031 0.00145 0.00031 0.00145 0.00672 173 2PX -0.00016 -0.00178 -0.00016 -0.00178 -0.01114 174 2PY -0.00010 -0.00108 0.00010 0.00108 -0.00217 175 2PZ 0.00118 0.00027 0.00118 0.00026 -0.00867 176 3S 0.00015 0.00175 0.00015 0.00175 0.00988 177 3PX 0.00114 0.00061 0.00114 0.00061 -0.00779 178 3PY 0.00068 0.00008 -0.00068 -0.00008 -0.00139 179 3PZ 0.00049 0.00033 0.00049 0.00033 -0.00626 180 4XX -0.00009 -0.00015 -0.00009 -0.00015 -0.00162 181 4YY -0.00008 -0.00005 -0.00008 -0.00005 0.00217 182 4ZZ 0.00028 0.00025 0.00028 0.00025 -0.00094 183 4XY -0.00019 -0.00050 0.00019 0.00050 -0.00103 184 4XZ -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 185 4YZ 0.00017 0.00019 -0.00017 -0.00019 0.00000 186 22 H 1S 0.00108 0.00093 0.00108 0.00093 -0.00289 187 2S 0.00129 0.00051 0.00129 0.00051 -0.00328 188 23 H 1S -0.00069 -0.00122 -0.00069 -0.00122 -0.00481 189 2S -0.00180 -0.00266 -0.00180 -0.00266 -0.00436 66 67 68 69 70 66 2S 0.33288 67 2PX -0.01861 0.34621 68 2PY 0.01303 0.04016 0.43070 69 2PZ -0.02721 -0.02220 0.02891 0.37882 70 3S 0.27247 -0.09834 -0.01737 -0.02416 0.30237 71 3PX -0.03666 0.16687 0.03759 -0.08371 -0.06511 72 3PY 0.00397 0.05104 0.12294 -0.01636 0.00109 73 3PZ -0.01649 -0.08141 -0.01244 0.16317 0.01250 74 4XX -0.01308 0.01164 -0.00701 0.01131 -0.01110 75 4YY -0.00102 -0.00623 0.01259 -0.00557 -0.00002 76 4ZZ -0.00410 -0.00185 -0.01309 -0.00482 -0.00313 77 4XY 0.00034 -0.00113 0.00496 -0.01134 0.00070 78 4XZ 0.00809 0.01110 -0.00916 0.00702 0.00262 79 4YZ 0.00860 -0.01262 -0.00768 -0.00937 0.01358 80 8 H 1S 0.13566 -0.06571 -0.16920 -0.19078 0.13824 81 2S 0.04650 -0.03958 -0.13844 -0.15451 0.05310 82 9 C 1S -0.04084 0.01342 -0.08014 -0.01091 0.00180 83 2S 0.07592 -0.02567 0.16580 0.01983 0.02807 84 2PX -0.02567 0.16094 0.01946 -0.09938 -0.06625 85 2PY -0.16581 -0.01944 -0.32465 0.03383 -0.12946 86 2PZ 0.01979 -0.09938 -0.03391 0.11880 0.07403 87 3S 0.02807 -0.06626 0.12944 0.07408 -0.02100 88 3PX -0.00368 0.09438 0.01941 -0.05076 -0.03376 89 3PY -0.01886 -0.02433 -0.10079 0.02186 0.01283 90 3PZ 0.01818 -0.06395 -0.03852 0.08165 0.04415 91 4XX -0.00759 -0.00048 -0.01313 -0.00040 -0.00418 92 4YY 0.01193 0.00092 0.00799 0.00075 0.01064 93 4ZZ -0.00793 0.00234 -0.01007 -0.00380 -0.00858 94 4XY 0.00037 -0.01259 -0.00563 0.00419 0.00612 95 4XZ -0.00307 0.00017 -0.00448 -0.00034 -0.00377 96 4YZ 0.00171 0.00512 -0.00037 -0.01435 0.00373 97 10 H 1S -0.03648 0.00832 -0.04030 0.00080 -0.06701 98 2S -0.04063 0.02370 -0.06419 0.00812 -0.06604 99 11 H 1S 0.00206 0.00479 0.00970 -0.00401 0.02037 100 2S 0.00376 -0.00464 0.01643 0.00638 0.02623 101 12 H 1S -0.00633 0.01726 0.01446 -0.00486 -0.02949 102 2S -0.00296 0.02258 0.01731 -0.01181 -0.02846 103 13 C 1S 0.00251 -0.00749 -0.00026 0.00676 0.00525 104 2S -0.00446 0.01643 0.00226 -0.01383 -0.02179 105 2PX -0.00034 -0.00554 -0.00294 0.00340 -0.00053 106 2PY 0.00181 -0.00835 -0.00295 0.00670 0.00379 107 2PZ 0.00621 -0.02317 0.00041 0.01780 0.04389 108 3S -0.00904 0.04192 -0.00884 -0.03613 -0.04200 109 3PX 0.00102 -0.01623 -0.00246 0.00601 0.00318 110 3PY -0.00100 -0.00750 -0.00146 0.01048 0.00213 111 3PZ 0.00195 -0.01814 0.00012 0.01476 0.02033 112 4XX 0.00043 -0.00142 0.00011 0.00137 0.00139 113 4YY -0.00014 0.00112 0.00098 -0.00090 0.00026 114 4ZZ -0.00004 -0.00045 -0.00111 0.00048 -0.00033 115 4XY 0.00004 -0.00026 -0.00047 0.00017 -0.00040 116 4XZ -0.00024 0.00165 0.00062 -0.00135 -0.00187 117 4YZ -0.00007 -0.00050 -0.00021 0.00023 0.00164 118 14 H 1S 0.00017 -0.00264 -0.00031 0.00231 0.00045 119 2S 0.00337 0.00526 0.00815 -0.00187 0.00730 120 15 H 1S 0.00104 -0.00605 -0.00206 0.00384 0.01568 121 2S 0.00341 -0.02198 -0.00740 0.01342 0.02780 122 16 C 1S 0.00232 -0.00601 -0.00138 0.00522 0.00606 123 2S -0.00724 0.01600 0.00411 -0.01807 -0.00124 124 2PX -0.00839 0.01449 0.00285 -0.01389 -0.00166 125 2PY 0.00112 0.00147 0.00184 0.00169 -0.00812 126 2PZ 0.01167 -0.01969 -0.00129 0.01864 -0.01872 127 3S -0.00748 0.01136 -0.00172 -0.00087 0.00822 128 3PX -0.00430 0.01167 0.00523 0.00415 -0.00073 129 3PY 0.00070 -0.00823 0.00236 0.00977 -0.00021 130 3PZ 0.00600 -0.00175 0.00096 0.00680 -0.00599 131 4XX 0.00046 0.00106 -0.00006 -0.00135 0.00009 132 4YY -0.00044 0.00241 0.00090 -0.00246 -0.00193 133 4ZZ 0.00039 -0.00460 -0.00118 0.00367 0.00176 134 4XY 0.00043 -0.00026 0.00006 0.00017 0.00003 135 4XZ -0.00161 0.00571 0.00109 -0.00603 -0.00100 136 4YZ -0.00026 0.00064 0.00024 -0.00063 0.00124 137 17 H 1S -0.00548 0.01758 0.00282 -0.01903 -0.00477 138 2S -0.00627 0.01630 0.00554 -0.03807 -0.01426 139 18 H 1S 0.00805 -0.02530 -0.00457 0.02412 -0.00339 140 2S 0.01140 -0.05155 -0.00982 0.05074 0.00314 141 19 O 1S 0.00495 0.00446 0.00162 0.00858 -0.01912 142 2S -0.01548 -0.01396 -0.01727 -0.01590 0.03953 143 2PX 0.02728 -0.07077 0.03230 0.04712 0.05189 144 2PY 0.05458 0.02754 0.05833 0.01347 0.11866 145 2PZ -0.00189 0.04870 0.05124 -0.05768 -0.02256 146 3S -0.00398 -0.01642 0.03057 -0.06696 0.06991 147 3PX 0.02046 -0.05944 0.01727 0.04762 0.04012 148 3PY 0.03728 0.01911 0.03996 0.01437 0.07833 149 3PZ -0.00387 0.04773 0.04116 -0.05146 -0.02361 150 4XX 0.00014 -0.00368 -0.00416 0.00503 0.00129 151 4YY -0.00234 -0.00091 -0.00258 0.00125 -0.00668 152 4ZZ -0.00120 0.00256 -0.00250 -0.00056 -0.00190 153 4XY 0.00154 0.00302 0.00608 -0.00086 -0.00119 154 4XZ 0.00020 0.00117 0.00136 0.00027 -0.00024 155 4YZ 0.00213 0.00170 0.00473 0.00040 0.00089 156 20 O 1S -0.00687 -0.02953 0.00841 -0.02341 0.03365 157 2S 0.01073 0.06594 -0.03095 0.05396 -0.08565 158 2PX -0.12361 -0.16693 0.10827 -0.18560 -0.03605 159 2PY 0.05165 0.09862 -0.03173 0.06630 0.06384 160 2PZ -0.06519 -0.17836 0.07011 -0.08071 -0.07378 161 3S -0.02641 0.06859 0.04043 0.04689 -0.14501 162 3PX -0.06226 -0.10153 0.05729 -0.09088 -0.00386 163 3PY 0.03878 0.07145 -0.02507 0.04914 0.04535 164 3PZ -0.02655 -0.08266 0.04075 -0.05658 -0.04402 165 4XX 0.00605 -0.00641 -0.00823 0.00739 0.00707 166 4YY 0.00120 0.00465 -0.00050 0.00290 0.00255 167 4ZZ 0.00060 0.00146 -0.00487 -0.00969 0.00268 168 4XY -0.00907 -0.00889 -0.00340 -0.01056 -0.00459 169 4XZ 0.00780 0.00431 -0.00310 -0.00128 0.00512 170 4YZ -0.00504 -0.01130 -0.00410 -0.00184 -0.00392 171 21 C 1S 0.00630 0.00913 0.01013 0.00381 0.00669 172 2S -0.01756 -0.02191 -0.03218 -0.01022 -0.01117 173 2PX 0.02806 0.02079 0.01614 0.02271 0.04028 174 2PY 0.00474 0.03531 -0.02090 0.03815 -0.01438 175 2PZ 0.02121 0.03432 0.02129 0.00270 0.03383 176 3S -0.01226 -0.04433 -0.05397 -0.00800 0.00698 177 3PX 0.01317 0.01209 0.01700 0.01129 0.01714 178 3PY 0.00393 0.03154 -0.00044 0.03294 -0.00616 179 3PZ 0.01180 0.03283 0.02178 -0.00869 0.00195 180 4XX 0.00400 0.00735 -0.00167 0.00611 0.00033 181 4YY -0.00464 -0.00888 0.00517 -0.00718 -0.00421 182 4ZZ 0.00176 0.00479 -0.00206 0.00340 0.00360 183 4XY 0.00239 0.00015 0.00067 0.00422 0.00110 184 4XZ 0.00046 0.00444 0.00026 0.00260 -0.00244 185 4YZ -0.00012 0.00418 0.00250 -0.00145 0.00005 186 22 H 1S 0.00540 0.00914 -0.00538 0.00812 0.02075 187 2S 0.00505 -0.00170 -0.00261 0.02479 0.03060 188 23 H 1S 0.01265 0.02126 -0.00579 0.01276 0.00897 189 2S 0.01311 0.04174 0.00554 0.00479 -0.00498 71 72 73 74 75 71 3PX 0.10752 72 3PY 0.03278 0.05313 73 3PZ -0.06593 -0.02382 0.09326 74 4XX 0.00269 -0.00135 0.00336 0.00284 75 4YY 0.00019 0.00171 -0.00081 -0.00081 0.00124 76 4ZZ -0.00075 -0.00225 -0.00239 -0.00057 -0.00025 77 4XY 0.00125 0.00301 -0.00445 -0.00068 0.00016 78 4XZ 0.00148 -0.00128 -0.00019 0.00036 -0.00086 79 4YZ -0.00464 -0.00212 -0.00057 -0.00059 0.00001 80 8 H 1S -0.01463 -0.04024 -0.06420 -0.01030 -0.00133 81 2S 0.00285 -0.02942 -0.05323 -0.00710 -0.00114 82 9 C 1S 0.00344 -0.00105 -0.00661 0.00325 -0.00653 83 2S -0.00368 0.01885 0.01819 -0.00759 0.01193 84 2PX 0.09438 0.02433 -0.06395 -0.00048 0.00092 85 2PY -0.01940 -0.10079 0.03849 0.01313 -0.00799 86 2PZ -0.05076 -0.02189 0.08165 -0.00040 0.00075 87 3S -0.03377 -0.01284 0.04416 -0.00418 0.01065 88 3PX 0.04460 0.01943 -0.04240 -0.00003 -0.00134 89 3PY -0.01943 -0.02619 0.02098 0.00387 -0.00339 90 3PZ -0.04241 -0.02099 0.04847 0.00090 -0.00132 91 4XX -0.00003 -0.00386 0.00090 0.00057 -0.00034 92 4YY -0.00134 0.00339 -0.00132 -0.00034 -0.00010 93 4ZZ 0.00231 -0.00223 -0.00162 0.00024 -0.00026 94 4XY -0.00720 -0.00241 0.00480 -0.00016 0.00009 95 4XZ 0.00085 -0.00203 0.00145 0.00000 0.00023 96 4YZ 0.00559 0.00309 -0.00723 -0.00047 0.00007 97 10 H 1S -0.00165 -0.02501 0.00188 0.00286 0.00067 98 2S 0.00133 -0.02217 -0.00048 0.00382 -0.00248 99 11 H 1S 0.00386 0.01136 -0.00076 -0.00022 0.00017 100 2S -0.00368 0.01246 0.00671 0.00028 0.00015 101 12 H 1S 0.01402 -0.00485 -0.00815 0.00033 0.00113 102 2S 0.01788 -0.00477 -0.01338 -0.00067 0.00161 103 13 C 1S -0.00501 -0.00098 0.00473 0.00003 -0.00008 104 2S 0.00780 -0.00160 -0.01516 0.00002 0.00002 105 2PX -0.01195 -0.00919 0.00205 -0.00010 -0.00039 106 2PY -0.01242 -0.00419 0.00047 0.00020 -0.00053 107 2PZ -0.01016 0.00923 0.02307 -0.00037 0.00052 108 3S 0.02840 -0.00535 -0.03139 -0.00109 0.00032 109 3PX -0.01262 -0.00702 0.00618 -0.00048 0.00016 110 3PY -0.00969 -0.00077 0.00395 0.00025 -0.00050 111 3PZ -0.00942 0.00151 0.01531 -0.00021 0.00046 112 4XX -0.00147 -0.00037 0.00129 0.00000 0.00000 113 4YY 0.00079 0.00090 -0.00035 0.00006 -0.00001 114 4ZZ 0.00014 -0.00036 -0.00008 0.00003 -0.00001 115 4XY -0.00082 -0.00055 -0.00005 -0.00005 -0.00002 116 4XZ 0.00007 -0.00044 -0.00093 0.00004 -0.00006 117 4YZ 0.00037 0.00061 0.00080 0.00002 -0.00002 118 14 H 1S -0.00973 -0.00532 0.00139 0.00007 -0.00030 119 2S -0.00637 0.00234 0.00014 0.00073 -0.00071 120 15 H 1S 0.00285 0.00665 0.00496 -0.00012 0.00032 121 2S -0.00369 0.00430 0.01380 0.00000 0.00033 122 16 C 1S -0.00470 -0.00098 0.00664 -0.00063 0.00003 123 2S 0.01726 0.01047 -0.00698 0.00056 -0.00028 124 2PX 0.02393 0.00749 -0.00779 0.00092 -0.00017 125 2PY 0.00042 -0.00131 -0.00013 0.00003 0.00039 126 2PZ -0.03174 -0.02065 0.00119 -0.00036 0.00086 127 3S 0.00614 0.01295 0.00620 0.00265 -0.00173 128 3PX 0.01151 0.00524 -0.00038 0.00163 -0.00055 129 3PY -0.00630 -0.00020 0.00482 -0.00103 0.00030 130 3PZ -0.01038 -0.00827 -0.00124 0.00221 -0.00003 131 4XX 0.00075 -0.00012 -0.00115 -0.00015 0.00004 132 4YY 0.00187 0.00015 -0.00175 -0.00006 0.00009 133 4ZZ -0.00344 -0.00076 0.00268 0.00024 -0.00008 134 4XY -0.00086 -0.00052 0.00002 -0.00009 0.00002 135 4XZ 0.00534 0.00189 -0.00366 -0.00014 0.00004 136 4YZ 0.00131 0.00081 0.00021 -0.00006 0.00002 137 17 H 1S 0.02015 0.00650 -0.01303 -0.00031 0.00002 138 2S 0.02389 0.00533 -0.02558 -0.00458 0.00154 139 18 H 1S -0.03165 -0.01292 0.01169 0.00042 -0.00006 140 2S -0.05085 -0.02065 0.02778 0.00044 -0.00015 141 19 O 1S -0.00040 -0.00866 0.00034 0.00017 -0.00113 142 2S -0.00018 0.01381 0.00415 -0.00013 0.00172 143 2PX -0.06280 -0.00293 0.01592 0.00181 -0.00322 144 2PY -0.01224 0.07006 -0.02565 0.00128 -0.00525 145 2PZ 0.04580 0.04206 -0.04493 -0.00149 -0.00191 146 3S 0.00818 0.04760 -0.02588 -0.00333 0.00284 147 3PX -0.05125 -0.00649 0.02007 0.00099 -0.00167 148 3PY -0.00944 0.04593 -0.01464 0.00137 -0.00393 149 3PZ 0.03962 0.03261 -0.03820 -0.00131 -0.00071 150 4XX -0.00203 -0.00205 0.00335 -0.00005 0.00009 151 4YY -0.00009 -0.00370 0.00190 0.00012 0.00005 152 4ZZ 0.00056 -0.00107 -0.00081 0.00028 -0.00010 153 4XY 0.00307 0.00152 -0.00019 -0.00034 0.00045 154 4XZ 0.00084 -0.00009 0.00043 -0.00007 0.00027 155 4YZ 0.00049 0.00056 0.00013 -0.00012 0.00028 156 20 O 1S 0.00189 0.00926 0.00881 -0.00408 0.00187 157 2S -0.00925 -0.02010 -0.02161 0.01019 -0.00417 158 2PX -0.02842 0.01432 -0.03341 0.00967 0.00837 159 2PY -0.00553 0.04340 0.00081 0.01247 -0.01670 160 2PZ -0.06529 0.02437 -0.03147 -0.02966 0.00734 161 3S -0.00221 -0.00576 -0.03622 0.00915 -0.00037 162 3PX -0.02098 0.00217 -0.00671 0.00838 0.00484 163 3PY -0.00213 0.02759 0.00144 0.00827 -0.01109 164 3PZ -0.02601 0.01818 -0.02935 -0.02041 0.00453 165 4XX -0.00484 -0.00343 0.00474 -0.00053 -0.00009 166 4YY 0.00001 0.00238 0.00049 0.00073 -0.00086 167 4ZZ 0.00309 -0.00096 -0.00347 -0.00006 0.00012 168 4XY -0.00132 -0.00224 -0.00177 0.00044 0.00033 169 4XZ 0.00089 -0.00065 -0.00175 0.00015 -0.00020 170 4YZ -0.00492 -0.00177 0.00035 -0.00104 0.00016 171 21 C 1S 0.00601 0.00710 0.00104 -0.00035 0.00097 172 2S -0.01084 -0.01567 0.00196 0.00108 -0.00241 173 2PX 0.01474 0.00224 0.01112 -0.00362 0.00310 174 2PY 0.02862 -0.02780 0.02414 0.00023 0.00266 175 2PZ 0.02619 0.00358 -0.00501 -0.00250 0.00292 176 3S -0.01789 -0.02482 0.01202 -0.00051 -0.00182 177 3PX 0.00544 0.00311 0.00396 0.00005 0.00128 178 3PY 0.00958 -0.00234 0.00880 0.00246 -0.00101 179 3PZ 0.02106 0.01080 -0.01369 -0.00320 0.00132 180 4XX 0.00299 0.00046 0.00146 -0.00073 -0.00007 181 4YY -0.00355 0.00211 -0.00332 -0.00023 0.00019 182 4ZZ 0.00141 -0.00190 0.00199 0.00112 -0.00013 183 4XY -0.00345 0.00190 -0.00079 -0.00018 -0.00054 184 4XZ 0.00084 0.00049 0.00027 0.00044 -0.00030 185 4YZ 0.00060 0.00299 -0.00240 0.00103 -0.00052 186 22 H 1S 0.00567 -0.00940 0.00565 0.00242 0.00013 187 2S -0.00489 -0.01304 0.01770 0.00650 0.00011 188 23 H 1S 0.01226 -0.00076 0.00418 -0.00346 0.00043 189 2S 0.02404 0.00972 -0.00721 -0.00561 0.00070 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00042 0.00146 78 4XZ 0.00048 -0.00038 0.00147 79 4YZ 0.00006 0.00045 -0.00023 0.00192 80 8 H 1S 0.00728 0.00491 0.00219 0.01375 0.21549 81 2S 0.00780 0.00503 0.00106 0.00999 0.15285 82 9 C 1S 0.00346 0.00007 0.00133 0.00081 0.01654 83 2S -0.00793 -0.00037 -0.00307 -0.00171 -0.03648 84 2PX 0.00233 0.01259 0.00017 -0.00512 0.00832 85 2PY 0.01007 -0.00563 0.00448 -0.00038 0.04030 86 2PZ -0.00379 -0.00419 -0.00034 0.01435 0.00081 87 3S -0.00858 -0.00612 -0.00378 -0.00373 -0.06701 88 3PX 0.00231 0.00720 0.00085 -0.00559 -0.00165 89 3PY 0.00223 -0.00241 0.00203 0.00309 0.02500 90 3PZ -0.00162 -0.00480 0.00145 0.00723 0.00188 91 4XX 0.00024 0.00016 0.00000 0.00047 0.00286 92 4YY -0.00026 -0.00009 0.00023 -0.00007 0.00066 93 4ZZ 0.00074 -0.00004 0.00019 -0.00022 0.00200 94 4XY 0.00004 0.00000 -0.00036 0.00055 0.00225 95 4XZ 0.00019 0.00036 0.00004 0.00017 0.00135 96 4YZ 0.00022 0.00055 -0.00017 0.00062 0.00732 97 10 H 1S 0.00200 -0.00225 0.00135 -0.00732 -0.01120 98 2S 0.00396 -0.00105 0.00287 -0.00649 -0.00665 99 11 H 1S -0.00023 0.00116 -0.00024 -0.00057 -0.00202 100 2S -0.00083 0.00147 -0.00089 -0.00104 -0.00894 101 12 H 1S -0.00055 0.00137 -0.00012 -0.00127 -0.00804 102 2S -0.00050 0.00017 0.00046 -0.00062 -0.00415 103 13 C 1S -0.00049 -0.00020 0.00000 0.00011 -0.00132 104 2S 0.00104 0.00069 -0.00019 -0.00086 0.00099 105 2PX 0.00049 0.00069 -0.00064 -0.00045 -0.00111 106 2PY -0.00051 0.00008 -0.00001 -0.00028 -0.00171 107 2PZ -0.00123 -0.00080 0.00047 0.00108 -0.00124 108 3S 0.00204 0.00000 0.00124 0.00020 0.01425 109 3PX 0.00013 0.00060 -0.00079 0.00027 0.00070 110 3PY -0.00008 0.00040 -0.00020 -0.00075 -0.00473 111 3PZ -0.00077 -0.00015 -0.00018 0.00029 -0.00305 112 4XX -0.00004 0.00007 -0.00003 -0.00007 -0.00050 113 4YY -0.00001 0.00012 -0.00006 -0.00013 -0.00037 114 4ZZ -0.00004 -0.00024 0.00009 0.00020 0.00053 115 4XY 0.00004 0.00000 0.00003 -0.00001 0.00014 116 4XZ 0.00010 0.00029 -0.00008 -0.00030 -0.00044 117 4YZ -0.00001 -0.00005 -0.00005 0.00005 0.00009 118 14 H 1S 0.00031 0.00088 -0.00045 -0.00090 -0.00256 119 2S 0.00002 0.00118 -0.00037 -0.00185 -0.00622 120 15 H 1S -0.00055 -0.00128 0.00051 0.00126 0.00248 121 2S -0.00111 -0.00256 0.00036 0.00282 0.00447 122 16 C 1S -0.00062 -0.00037 0.00066 0.00023 0.00046 123 2S 0.00051 0.00055 -0.00101 -0.00046 0.00109 124 2PX 0.00050 -0.00007 -0.00114 0.00049 0.00160 125 2PY 0.00048 0.00037 0.00007 -0.00025 -0.00109 126 2PZ -0.00154 -0.00068 0.00209 0.00104 -0.00102 127 3S 0.00031 0.00252 -0.00127 -0.00140 -0.00630 128 3PX -0.00056 -0.00074 -0.00019 0.00029 -0.00653 129 3PY 0.00096 0.00040 0.00011 -0.00086 -0.00366 130 3PZ -0.00250 -0.00077 0.00054 0.00121 -0.00269 131 4XX 0.00005 -0.00009 0.00012 0.00013 0.00098 132 4YY 0.00005 0.00006 0.00001 -0.00004 0.00039 133 4ZZ -0.00017 0.00003 -0.00016 0.00000 -0.00090 134 4XY 0.00000 0.00001 0.00005 0.00000 0.00011 135 4XZ 0.00017 0.00001 -0.00002 0.00001 0.00130 136 4YZ 0.00005 0.00004 -0.00003 -0.00004 0.00010 137 17 H 1S 0.00078 -0.00019 -0.00020 0.00044 0.00507 138 2S 0.00305 -0.00009 0.00037 -0.00013 0.01532 139 18 H 1S -0.00121 -0.00009 0.00067 0.00002 -0.00511 140 2S -0.00139 -0.00071 0.00051 0.00017 -0.01065 141 19 O 1S -0.00041 -0.00019 0.00019 -0.00025 -0.00352 142 2S 0.00103 0.00005 -0.00040 0.00048 0.00990 143 2PX -0.00312 -0.00571 -0.00061 -0.00497 -0.02878 144 2PY -0.00022 -0.00352 0.00129 -0.00300 -0.01996 145 2PZ 0.00376 -0.00395 0.00219 -0.00360 -0.00586 146 3S 0.00163 0.00090 -0.00219 0.00023 0.01898 147 3PX -0.00235 -0.00407 -0.00033 -0.00223 -0.02012 148 3PY -0.00032 -0.00219 0.00114 -0.00193 -0.01569 149 3PZ 0.00283 -0.00122 0.00133 -0.00308 -0.00330 150 4XX -0.00001 -0.00046 0.00004 0.00020 -0.00004 151 4YY 0.00004 0.00039 0.00013 0.00029 0.00060 152 4ZZ -0.00004 -0.00010 -0.00003 -0.00046 -0.00074 153 4XY -0.00018 0.00033 -0.00009 0.00023 -0.00076 154 4XZ -0.00014 0.00002 -0.00007 -0.00020 -0.00092 155 4YZ -0.00037 0.00037 -0.00016 -0.00002 -0.00109 156 20 O 1S -0.00015 0.00472 -0.00482 0.00418 0.01458 157 2S 0.00085 -0.01094 0.01112 -0.00916 -0.02981 158 2PX -0.01393 0.00470 -0.02047 0.01404 0.01401 159 2PY 0.00483 0.01114 0.01396 0.00988 0.01735 160 2PZ 0.02319 0.01508 -0.00360 -0.00087 0.04332 161 3S -0.00055 -0.01372 0.00833 -0.01643 -0.07740 162 3PX -0.01120 0.00028 -0.01239 0.00876 0.00237 163 3PY 0.00301 0.00645 0.00952 0.00552 0.00923 164 3PZ 0.01586 0.00910 -0.00057 -0.00239 0.03206 165 4XX 0.00032 -0.00036 0.00026 0.00009 0.00288 166 4YY 0.00021 0.00086 0.00067 0.00082 0.00091 167 4ZZ -0.00011 0.00000 -0.00029 0.00035 0.00570 168 4XY -0.00031 0.00003 -0.00095 0.00054 0.00313 169 4XZ -0.00014 -0.00023 0.00045 0.00007 0.00366 170 4YZ 0.00112 0.00036 -0.00013 0.00011 0.00319 171 21 C 1S -0.00113 -0.00146 -0.00001 -0.00168 -0.00735 172 2S 0.00264 0.00346 0.00075 0.00394 0.02026 173 2PX -0.00371 -0.00387 -0.00315 -0.00431 -0.01911 174 2PY -0.00409 -0.00847 -0.00029 -0.00716 -0.03006 175 2PZ -0.00353 -0.00433 -0.00327 -0.00376 -0.01936 176 3S 0.00211 0.00259 -0.00119 0.00486 0.02999 177 3PX -0.00287 -0.00192 -0.00119 -0.00177 -0.01339 178 3PY -0.00153 -0.00349 0.00166 -0.00356 -0.02407 179 3PZ 0.00096 -0.00042 0.00022 -0.00290 -0.00664 180 4XX 0.00058 0.00016 0.00060 -0.00033 -0.00057 181 4YY 0.00040 0.00003 -0.00024 -0.00008 0.00081 182 4ZZ -0.00110 -0.00034 -0.00016 0.00022 -0.00195 183 4XY 0.00069 0.00038 0.00063 -0.00005 0.00002 184 4XZ 0.00005 0.00031 0.00052 0.00015 -0.00069 185 4YZ -0.00027 0.00013 0.00022 0.00040 -0.00063 186 22 H 1S -0.00360 -0.00183 -0.00183 0.00070 -0.00729 187 2S -0.00765 -0.00380 -0.00289 0.00148 -0.01839 188 23 H 1S 0.00137 0.00038 0.00037 -0.00170 -0.00083 189 2S 0.00374 0.00106 0.00177 -0.00353 -0.00207 81 82 83 84 85 81 2S 0.12396 82 9 C 1S 0.02040 2.05255 83 2S -0.04063 -0.06338 0.33288 84 2PX 0.02370 0.01203 -0.01861 0.34621 85 2PY 0.06419 0.00506 -0.01302 -0.04015 0.43071 86 2PZ 0.00813 0.01511 -0.02721 -0.02221 -0.02890 87 3S -0.06604 -0.17203 0.27248 -0.09835 0.01738 88 3PX 0.00134 0.01878 -0.03665 0.16687 -0.03758 89 3PY 0.02217 0.00736 -0.00397 -0.05102 0.12294 90 3PZ -0.00048 0.00255 -0.01649 -0.08141 0.01243 91 4XX 0.00382 -0.01177 -0.01308 0.01163 0.00700 92 4YY -0.00248 -0.01725 -0.00101 -0.00623 -0.01259 93 4ZZ 0.00396 -0.01571 -0.00410 -0.00184 0.01309 94 4XY 0.00105 0.00020 -0.00034 0.00113 0.00496 95 4XZ 0.00287 -0.00345 0.00809 0.01110 0.00916 96 4YZ 0.00649 0.00424 -0.00860 0.01262 -0.00769 97 10 H 1S -0.00665 -0.06820 0.13566 -0.06570 0.16923 98 2S 0.00087 -0.02048 0.04650 -0.03957 0.13846 99 11 H 1S -0.00284 0.00408 -0.00634 0.01726 -0.01446 100 2S -0.01062 0.00292 -0.00297 0.02258 -0.01732 101 12 H 1S -0.00434 -0.00154 0.00205 0.00479 -0.00969 102 2S -0.00116 -0.00261 0.00376 -0.00464 -0.01642 103 13 C 1S -0.00232 -0.00160 0.00232 -0.00601 0.00138 104 2S 0.00125 0.00237 -0.00724 0.01600 -0.00410 105 2PX -0.00626 0.00275 -0.00839 0.01449 -0.00285 106 2PY -0.00757 -0.00037 -0.00112 -0.00147 0.00184 107 2PZ -0.00091 -0.00219 0.01167 -0.01969 0.00129 108 3S 0.01824 0.00255 -0.00749 0.01137 0.00174 109 3PX -0.00230 0.00447 -0.00430 0.01166 -0.00524 110 3PY -0.00674 -0.00152 -0.00069 0.00822 0.00237 111 3PZ -0.00338 -0.00310 0.00600 -0.00175 -0.00097 112 4XX -0.00091 -0.00041 0.00046 0.00106 0.00006 113 4YY -0.00020 0.00002 -0.00044 0.00241 -0.00090 114 4ZZ 0.00066 -0.00071 0.00039 -0.00460 0.00118 115 4XY -0.00005 0.00011 -0.00043 0.00026 0.00006 116 4XZ -0.00083 0.00080 -0.00161 0.00571 -0.00109 117 4YZ 0.00029 -0.00005 0.00026 -0.00064 0.00024 118 14 H 1S -0.00697 0.00211 -0.00547 0.01758 -0.00282 119 2S -0.01088 0.00286 -0.00626 0.01628 -0.00553 120 15 H 1S 0.00465 -0.00263 0.00805 -0.02530 0.00456 121 2S 0.00591 -0.00281 0.01140 -0.05155 0.00981 122 16 C 1S 0.00048 -0.00135 0.00251 -0.00749 0.00026 123 2S 0.00573 0.00331 -0.00446 0.01643 -0.00225 124 2PX 0.00505 0.00010 -0.00034 -0.00554 0.00294 125 2PY 0.00098 0.00131 -0.00182 0.00836 -0.00296 126 2PZ -0.00801 -0.00447 0.00621 -0.02316 -0.00042 127 3S -0.00091 0.00485 -0.00903 0.04190 0.00883 128 3PX -0.00371 -0.00199 0.00102 -0.01623 0.00246 129 3PY -0.00287 -0.00085 0.00100 0.00751 -0.00146 130 3PZ -0.00755 -0.00127 0.00195 -0.01812 -0.00012 131 4XX 0.00068 -0.00017 0.00043 -0.00142 -0.00011 132 4YY 0.00064 0.00005 -0.00014 0.00112 -0.00098 133 4ZZ -0.00135 0.00010 -0.00004 -0.00045 0.00111 134 4XY -0.00020 -0.00010 -0.00003 0.00026 -0.00047 135 4XZ 0.00175 0.00018 -0.00024 0.00165 -0.00062 136 4YZ 0.00041 0.00019 0.00007 0.00050 -0.00021 137 17 H 1S 0.00721 0.00009 0.00017 -0.00263 0.00031 138 2S 0.01713 -0.00157 0.00337 0.00527 -0.00815 139 18 H 1S -0.00977 -0.00124 0.00104 -0.00605 0.00206 140 2S -0.01717 -0.00321 0.00341 -0.02198 0.00740 141 19 O 1S -0.00324 0.00537 -0.00687 -0.02953 -0.00841 142 2S 0.00967 -0.00988 0.01073 0.06593 0.03094 143 2PX -0.05948 0.05683 -0.12361 -0.16693 -0.10823 144 2PY -0.04326 0.02547 -0.05164 -0.09859 -0.03170 145 2PZ 0.00656 0.03477 -0.06520 -0.17837 -0.07010 146 3S 0.01363 0.01404 -0.02641 0.06860 -0.04044 147 3PX -0.04088 0.02658 -0.06226 -0.10154 -0.05727 148 3PY -0.03098 0.01946 -0.03878 -0.07144 -0.02505 149 3PZ 0.00721 0.01512 -0.02656 -0.08267 -0.04074 150 4XX 0.00016 -0.00369 0.00605 -0.00641 0.00823 151 4YY 0.00204 -0.00126 0.00120 0.00465 0.00050 152 4ZZ -0.00140 -0.00089 0.00060 0.00146 0.00487 153 4XY 0.00066 -0.00464 0.00906 0.00889 -0.00340 154 4XZ -0.00084 -0.00489 0.00780 0.00431 0.00310 155 4YZ -0.00143 -0.00277 0.00504 0.01130 -0.00410 156 20 O 1S 0.01572 -0.00177 0.00495 0.00446 -0.00162 157 2S -0.03188 0.00716 -0.01548 -0.01397 0.01727 158 2PX 0.01598 -0.01256 0.02728 -0.07078 -0.03231 159 2PY 0.02196 0.02271 -0.05458 -0.02756 0.05834 160 2PZ 0.07308 0.00200 -0.00190 0.04870 -0.05122 161 3S -0.06866 -0.00338 -0.00398 -0.01643 -0.03055 162 3PX -0.00175 -0.00941 0.02046 -0.05944 -0.01728 163 3PY 0.01053 0.01410 -0.03728 -0.01912 0.03997 164 3PZ 0.04917 0.00235 -0.00388 0.04773 -0.04114 165 4XX 0.00109 0.00027 0.00014 -0.00368 0.00416 166 4YY 0.00185 0.00139 -0.00234 -0.00091 0.00258 167 4ZZ 0.00403 0.00102 -0.00120 0.00256 0.00250 168 4XY 0.00327 0.00070 -0.00154 -0.00303 0.00608 169 4XZ 0.00123 -0.00006 0.00020 0.00117 -0.00136 170 4YZ 0.00428 0.00092 -0.00213 -0.00170 0.00473 171 21 C 1S -0.00777 -0.00316 0.00630 0.00913 -0.01013 172 2S 0.02246 0.00672 -0.01756 -0.02191 0.03219 173 2PX -0.02698 -0.01114 0.02806 0.02079 -0.01614 174 2PY -0.03201 0.00217 -0.00474 -0.03532 -0.02089 175 2PZ -0.03247 -0.00866 0.02121 0.03431 -0.02129 176 3S 0.02716 0.00988 -0.01226 -0.04432 0.05397 177 3PX -0.01775 -0.00779 0.01318 0.01209 -0.01700 178 3PY -0.02345 0.00139 -0.00393 -0.03155 -0.00043 179 3PZ -0.00698 -0.00626 0.01180 0.03282 -0.02178 180 4XX 0.00090 -0.00162 0.00400 0.00735 0.00167 181 4YY 0.00129 0.00217 -0.00464 -0.00888 -0.00517 182 4ZZ -0.00371 -0.00094 0.00176 0.00479 0.00206 183 4XY -0.00015 0.00103 -0.00239 -0.00015 0.00067 184 4XZ 0.00044 -0.00005 0.00046 0.00444 -0.00026 185 4YZ -0.00038 0.00000 0.00012 -0.00419 0.00250 186 22 H 1S -0.01728 -0.00289 0.00540 0.00914 0.00538 187 2S -0.03270 -0.00328 0.00505 -0.00170 0.00260 188 23 H 1S 0.00156 -0.00481 0.01265 0.02127 0.00579 189 2S 0.00583 -0.00436 0.01310 0.04174 -0.00554 86 87 88 89 90 86 2PZ 0.37881 87 3S -0.02415 0.30240 88 3PX -0.08371 -0.06511 0.10751 89 3PY 0.01635 -0.00109 -0.03277 0.05313 90 3PZ 0.16317 0.01251 -0.06592 0.02381 0.09326 91 4XX 0.01131 -0.01110 0.00269 0.00135 0.00336 92 4YY -0.00557 -0.00002 0.00019 -0.00171 -0.00081 93 4ZZ -0.00482 -0.00313 -0.00075 0.00225 -0.00239 94 4XY 0.01133 -0.00070 -0.00125 0.00301 0.00445 95 4XZ 0.00703 0.00261 0.00148 0.00128 -0.00019 96 4YZ 0.00937 -0.01358 0.00465 -0.00212 0.00057 97 10 H 1S -0.19076 0.13824 -0.01463 0.04025 -0.06419 98 2S -0.15449 0.05310 0.00285 0.02943 -0.05323 99 11 H 1S -0.00486 -0.02949 0.01402 0.00486 -0.00815 100 2S -0.01181 -0.02846 0.01788 0.00477 -0.01338 101 12 H 1S -0.00401 0.02037 0.00386 -0.01136 -0.00076 102 2S 0.00638 0.02622 -0.00368 -0.01245 0.00671 103 13 C 1S 0.00522 0.00606 -0.00470 0.00098 0.00664 104 2S -0.01807 -0.00124 0.01725 -0.01047 -0.00698 105 2PX -0.01389 -0.00166 0.02393 -0.00749 -0.00779 106 2PY -0.00170 0.00814 -0.00042 -0.00132 0.00013 107 2PZ 0.01865 -0.01872 -0.03174 0.02065 0.00120 108 3S -0.00090 0.00820 0.00615 -0.01295 0.00618 109 3PX 0.00415 -0.00074 0.01150 -0.00524 -0.00038 110 3PY -0.00976 0.00022 0.00630 -0.00020 -0.00481 111 3PZ 0.00681 -0.00599 -0.01038 0.00827 -0.00124 112 4XX -0.00134 0.00009 0.00074 0.00012 -0.00115 113 4YY -0.00246 -0.00193 0.00187 -0.00015 -0.00175 114 4ZZ 0.00367 0.00176 -0.00344 0.00076 0.00268 115 4XY -0.00017 -0.00003 0.00086 -0.00052 -0.00002 116 4XZ -0.00603 -0.00100 0.00534 -0.00189 -0.00366 117 4YZ 0.00063 -0.00124 -0.00131 0.00081 -0.00021 118 14 H 1S -0.01902 -0.00477 0.02014 -0.00649 -0.01303 119 2S -0.03805 -0.01425 0.02387 -0.00532 -0.02556 120 15 H 1S 0.02412 -0.00338 -0.03165 0.01292 0.01169 121 2S 0.05074 0.00315 -0.05085 0.02064 0.02778 122 16 C 1S 0.00676 0.00525 -0.00501 0.00098 0.00473 123 2S -0.01383 -0.02180 0.00780 0.00160 -0.01516 124 2PX 0.00340 -0.00052 -0.01195 0.00919 0.00205 125 2PY -0.00671 -0.00381 0.01243 -0.00419 -0.00048 126 2PZ 0.01780 0.04389 -0.01015 -0.00924 0.02306 127 3S -0.03611 -0.04199 0.02838 0.00535 -0.03137 128 3PX 0.00601 0.00318 -0.01262 0.00702 0.00619 129 3PY -0.01048 -0.00214 0.00969 -0.00077 -0.00395 130 3PZ 0.01474 0.02033 -0.00941 -0.00151 0.01530 131 4XX 0.00136 0.00139 -0.00147 0.00037 0.00129 132 4YY -0.00090 0.00026 0.00079 -0.00090 -0.00035 133 4ZZ 0.00048 -0.00033 0.00014 0.00036 -0.00008 134 4XY -0.00017 0.00040 0.00082 -0.00055 0.00005 135 4XZ -0.00135 -0.00187 0.00007 0.00044 -0.00093 136 4YZ -0.00023 -0.00164 -0.00037 0.00061 -0.00080 137 17 H 1S 0.00231 0.00045 -0.00973 0.00532 0.00139 138 2S -0.00188 0.00729 -0.00637 -0.00235 0.00013 139 18 H 1S 0.00385 0.01568 0.00285 -0.00665 0.00497 140 2S 0.01342 0.02781 -0.00370 -0.00430 0.01380 141 19 O 1S -0.02341 0.03365 0.00189 -0.00926 0.00881 142 2S 0.05397 -0.08565 -0.00925 0.02010 -0.02161 143 2PX -0.18561 -0.03606 -0.02842 -0.01431 -0.03342 144 2PY -0.06629 -0.06383 0.00555 0.04341 -0.00080 145 2PZ -0.08075 -0.07379 -0.06530 -0.02436 -0.03147 146 3S 0.04687 -0.14502 -0.00220 0.00576 -0.03622 147 3PX -0.09088 -0.00386 -0.02098 -0.00217 -0.00671 148 3PY -0.04913 -0.04535 0.00213 0.02760 -0.00143 149 3PZ -0.05661 -0.04402 -0.02602 -0.01818 -0.02935 150 4XX 0.00739 0.00707 -0.00484 0.00343 0.00474 151 4YY 0.00290 0.00255 0.00001 -0.00238 0.00049 152 4ZZ -0.00969 0.00268 0.00309 0.00096 -0.00347 153 4XY 0.01056 0.00459 0.00132 -0.00224 0.00177 154 4XZ -0.00127 0.00512 0.00089 0.00065 -0.00174 155 4YZ 0.00184 0.00392 0.00492 -0.00177 -0.00035 156 20 O 1S 0.00858 -0.01912 -0.00040 0.00866 0.00034 157 2S -0.01590 0.03953 -0.00018 -0.01381 0.00415 158 2PX 0.04711 0.05189 -0.06279 0.00293 0.01592 159 2PY -0.01344 -0.11865 0.01223 0.07006 0.02568 160 2PZ -0.05769 -0.02259 0.04580 -0.04205 -0.04494 161 3S -0.06695 0.06991 0.00817 -0.04760 -0.02588 162 3PX 0.04762 0.04012 -0.05124 0.00649 0.02007 163 3PY -0.01435 -0.07832 0.00943 0.04594 0.01465 164 3PZ -0.05147 -0.02364 0.03962 -0.03260 -0.03821 165 4XX 0.00503 0.00129 -0.00203 0.00205 0.00335 166 4YY 0.00125 -0.00668 -0.00009 0.00370 0.00190 167 4ZZ -0.00056 -0.00190 0.00056 0.00107 -0.00081 168 4XY 0.00086 0.00119 -0.00307 0.00152 0.00019 169 4XZ 0.00027 -0.00024 0.00084 0.00009 0.00043 170 4YZ -0.00040 -0.00089 -0.00049 0.00056 -0.00013 171 21 C 1S 0.00381 0.00669 0.00601 -0.00710 0.00104 172 2S -0.01021 -0.01117 -0.01084 0.01566 0.00196 173 2PX 0.02271 0.04028 0.01474 -0.00225 0.01112 174 2PY -0.03815 0.01437 -0.02863 -0.02780 -0.02414 175 2PZ 0.00269 0.03383 0.02618 -0.00358 -0.00501 176 3S -0.00799 0.00698 -0.01789 0.02482 0.01202 177 3PX 0.01129 0.01714 0.00544 -0.00312 0.00396 178 3PY -0.03294 0.00616 -0.00959 -0.00233 -0.00879 179 3PZ -0.00871 0.00195 0.02105 -0.01080 -0.01370 180 4XX 0.00611 0.00033 0.00299 -0.00046 0.00146 181 4YY -0.00719 -0.00421 -0.00355 -0.00211 -0.00332 182 4ZZ 0.00340 0.00360 0.00141 0.00190 0.00199 183 4XY -0.00422 -0.00110 0.00345 0.00190 0.00079 184 4XZ 0.00260 -0.00244 0.00084 -0.00049 0.00028 185 4YZ 0.00145 -0.00005 -0.00061 0.00299 0.00240 186 22 H 1S 0.00812 0.02075 0.00568 0.00940 0.00565 187 2S 0.02480 0.03060 -0.00489 0.01305 0.01770 188 23 H 1S 0.01276 0.00897 0.01225 0.00075 0.00418 189 2S 0.00479 -0.00498 0.02404 -0.00973 -0.00721 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00081 0.00124 93 4ZZ -0.00057 -0.00025 0.00166 94 4XY 0.00068 -0.00016 -0.00042 0.00146 95 4XZ 0.00036 -0.00086 0.00048 0.00038 0.00147 96 4YZ 0.00059 -0.00001 -0.00006 0.00045 0.00023 97 10 H 1S -0.01030 -0.00133 0.00727 -0.00491 0.00219 98 2S -0.00710 -0.00114 0.00780 -0.00503 0.00106 99 11 H 1S 0.00033 0.00113 -0.00055 -0.00137 -0.00012 100 2S -0.00067 0.00161 -0.00050 -0.00017 0.00046 101 12 H 1S -0.00022 0.00017 -0.00023 -0.00116 -0.00024 102 2S 0.00028 0.00015 -0.00083 -0.00147 -0.00089 103 13 C 1S -0.00063 0.00003 -0.00062 0.00037 0.00066 104 2S 0.00056 -0.00028 0.00051 -0.00055 -0.00101 105 2PX 0.00092 -0.00017 0.00050 0.00007 -0.00114 106 2PY -0.00003 -0.00039 -0.00048 0.00037 -0.00007 107 2PZ -0.00036 0.00086 -0.00154 0.00068 0.00209 108 3S 0.00265 -0.00173 0.00032 -0.00252 -0.00127 109 3PX 0.00163 -0.00055 -0.00056 0.00074 -0.00019 110 3PY 0.00103 -0.00030 -0.00096 0.00040 -0.00011 111 3PZ 0.00221 -0.00003 -0.00250 0.00078 0.00054 112 4XX -0.00015 0.00004 0.00005 0.00009 0.00012 113 4YY -0.00006 0.00009 0.00005 -0.00006 0.00001 114 4ZZ 0.00024 -0.00008 -0.00017 -0.00003 -0.00016 115 4XY 0.00009 -0.00002 0.00000 0.00001 -0.00005 116 4XZ -0.00014 0.00004 0.00017 -0.00001 -0.00002 117 4YZ 0.00006 -0.00002 -0.00005 0.00004 0.00003 118 14 H 1S -0.00031 0.00002 0.00078 0.00019 -0.00020 119 2S -0.00458 0.00153 0.00304 0.00010 0.00037 120 15 H 1S 0.00042 -0.00006 -0.00121 0.00009 0.00067 121 2S 0.00044 -0.00015 -0.00139 0.00071 0.00051 122 16 C 1S 0.00003 -0.00008 -0.00049 0.00020 0.00000 123 2S 0.00002 0.00002 0.00104 -0.00069 -0.00019 124 2PX -0.00010 -0.00039 0.00049 -0.00069 -0.00064 125 2PY -0.00020 0.00053 0.00051 0.00008 0.00001 126 2PZ -0.00037 0.00052 -0.00123 0.00080 0.00047 127 3S -0.00109 0.00032 0.00204 0.00000 0.00124 128 3PX -0.00048 0.00016 0.00013 -0.00060 -0.00079 129 3PY -0.00025 0.00050 0.00008 0.00040 0.00020 130 3PZ -0.00021 0.00046 -0.00077 0.00015 -0.00018 131 4XX 0.00000 0.00000 -0.00004 -0.00007 -0.00003 132 4YY 0.00006 -0.00001 -0.00001 -0.00012 -0.00006 133 4ZZ 0.00003 -0.00001 -0.00004 0.00024 0.00009 134 4XY 0.00005 0.00002 -0.00004 0.00000 -0.00003 135 4XZ 0.00004 -0.00006 0.00010 -0.00029 -0.00008 136 4YZ -0.00002 0.00002 0.00001 -0.00005 0.00005 137 17 H 1S 0.00007 -0.00031 0.00031 -0.00088 -0.00045 138 2S 0.00073 -0.00071 0.00002 -0.00118 -0.00037 139 18 H 1S -0.00012 0.00033 -0.00055 0.00128 0.00051 140 2S 0.00000 0.00033 -0.00111 0.00256 0.00036 141 19 O 1S -0.00408 0.00187 -0.00015 -0.00471 -0.00482 142 2S 0.01018 -0.00417 0.00085 0.01094 0.01112 143 2PX 0.00967 0.00838 -0.01394 -0.00470 -0.02047 144 2PY -0.01246 0.01669 -0.00483 0.01115 -0.01396 145 2PZ -0.02966 0.00734 0.02319 -0.01508 -0.00360 146 3S 0.00915 -0.00037 -0.00054 0.01372 0.00833 147 3PX 0.00838 0.00484 -0.01121 -0.00028 -0.01239 148 3PY -0.00826 0.01108 -0.00302 0.00645 -0.00951 149 3PZ -0.02041 0.00453 0.01586 -0.00909 -0.00057 150 4XX -0.00053 -0.00009 0.00032 0.00036 0.00026 151 4YY 0.00073 -0.00086 0.00021 -0.00086 0.00067 152 4ZZ -0.00006 0.00012 -0.00011 0.00000 -0.00029 153 4XY -0.00044 -0.00033 0.00031 0.00003 0.00095 154 4XZ 0.00015 -0.00020 -0.00014 0.00023 0.00045 155 4YZ 0.00104 -0.00016 -0.00112 0.00036 0.00013 156 20 O 1S 0.00017 -0.00113 -0.00041 0.00019 0.00019 157 2S -0.00013 0.00172 0.00103 -0.00005 -0.00040 158 2PX 0.00181 -0.00322 -0.00311 0.00571 -0.00061 159 2PY -0.00128 0.00525 0.00022 -0.00352 -0.00129 160 2PZ -0.00149 -0.00191 0.00376 0.00395 0.00219 161 3S -0.00333 0.00284 0.00163 -0.00090 -0.00219 162 3PX 0.00099 -0.00167 -0.00235 0.00407 -0.00033 163 3PY -0.00137 0.00393 0.00031 -0.00219 -0.00114 164 3PZ -0.00132 -0.00071 0.00284 0.00122 0.00133 165 4XX -0.00005 0.00009 -0.00001 0.00046 0.00004 166 4YY 0.00012 0.00005 0.00004 -0.00039 0.00013 167 4ZZ 0.00028 -0.00010 -0.00004 0.00010 -0.00003 168 4XY 0.00034 -0.00045 0.00018 0.00033 0.00009 169 4XZ -0.00007 0.00027 -0.00014 -0.00002 -0.00007 170 4YZ 0.00012 -0.00028 0.00037 0.00037 0.00016 171 21 C 1S -0.00035 0.00097 -0.00113 0.00146 -0.00001 172 2S 0.00108 -0.00241 0.00264 -0.00346 0.00075 173 2PX -0.00362 0.00310 -0.00371 0.00387 -0.00315 174 2PY -0.00023 -0.00266 0.00408 -0.00847 0.00029 175 2PZ -0.00250 0.00292 -0.00353 0.00433 -0.00326 176 3S -0.00051 -0.00181 0.00211 -0.00259 -0.00120 177 3PX 0.00005 0.00128 -0.00287 0.00192 -0.00119 178 3PY -0.00246 0.00101 0.00153 -0.00349 -0.00166 179 3PZ -0.00320 0.00132 0.00096 0.00042 0.00022 180 4XX -0.00073 -0.00007 0.00058 -0.00016 0.00060 181 4YY -0.00023 0.00019 0.00040 -0.00003 -0.00024 182 4ZZ 0.00112 -0.00013 -0.00110 0.00034 -0.00016 183 4XY 0.00018 0.00054 -0.00069 0.00038 -0.00063 184 4XZ 0.00044 -0.00030 0.00005 -0.00031 0.00052 185 4YZ -0.00103 0.00052 0.00028 0.00013 -0.00022 186 22 H 1S 0.00242 0.00013 -0.00360 0.00183 -0.00183 187 2S 0.00650 0.00011 -0.00765 0.00380 -0.00289 188 23 H 1S -0.00346 0.00043 0.00137 -0.00038 0.00037 189 2S -0.00561 0.00070 0.00375 -0.00106 0.00177 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S -0.01375 0.21549 98 2S -0.00999 0.15285 0.12397 99 11 H 1S 0.00127 -0.00805 -0.00435 0.21714 100 2S 0.00062 -0.00416 -0.00116 0.17586 0.16496 101 12 H 1S 0.00057 -0.00202 -0.00285 0.00159 -0.00152 102 2S 0.00104 -0.00894 -0.01062 -0.00152 -0.00431 103 13 C 1S -0.00023 0.00045 0.00048 0.01166 0.01409 104 2S 0.00046 0.00109 0.00573 -0.02374 -0.02635 105 2PX -0.00049 0.00161 0.00505 0.00668 0.01507 106 2PY -0.00025 0.00109 -0.00098 -0.03133 -0.05917 107 2PZ -0.00104 -0.00103 -0.00802 0.03239 0.06668 108 3S 0.00140 -0.00629 -0.00089 -0.06426 -0.06879 109 3PX -0.00029 -0.00653 -0.00371 0.00613 0.00961 110 3PY -0.00086 0.00366 0.00287 -0.00754 -0.01769 111 3PZ -0.00121 -0.00270 -0.00756 0.02545 0.03802 112 4XX -0.00013 0.00098 0.00068 -0.00156 -0.00043 113 4YY 0.00004 0.00039 0.00064 0.00650 0.00718 114 4ZZ 0.00000 -0.00090 -0.00135 -0.00183 -0.00457 115 4XY 0.00000 -0.00011 0.00020 -0.00121 -0.00058 116 4XZ -0.00001 0.00130 0.00175 -0.00093 -0.00158 117 4YZ -0.00004 -0.00010 -0.00041 -0.00478 -0.00206 118 14 H 1S -0.00044 0.00507 0.00721 -0.01340 -0.00728 119 2S 0.00013 0.01532 0.01712 -0.01059 -0.00005 120 15 H 1S -0.00002 -0.00511 -0.00977 -0.00897 -0.00496 121 2S -0.00017 -0.01065 -0.01718 -0.00566 -0.00227 122 16 C 1S -0.00011 -0.00132 -0.00232 -0.00717 -0.00907 123 2S 0.00086 0.00099 0.00125 0.01458 0.01876 124 2PX 0.00045 -0.00111 -0.00626 -0.00152 -0.00485 125 2PY -0.00028 0.00171 0.00757 0.03618 0.06045 126 2PZ -0.00108 -0.00124 -0.00090 -0.00434 -0.01993 127 3S -0.00020 0.01424 0.01824 0.04598 0.05206 128 3PX -0.00027 0.00071 -0.00230 -0.00397 -0.00611 129 3PY -0.00075 0.00473 0.00674 0.03698 0.04915 130 3PZ -0.00029 -0.00305 -0.00337 -0.00019 -0.00658 131 4XX 0.00007 -0.00050 -0.00091 -0.00081 -0.00228 132 4YY 0.00013 -0.00037 -0.00020 -0.00011 0.00023 133 4ZZ -0.00020 0.00053 0.00066 -0.00001 0.00044 134 4XY -0.00001 -0.00014 0.00005 0.00029 0.00036 135 4XZ 0.00030 -0.00044 -0.00083 -0.00020 -0.00043 136 4YZ 0.00005 -0.00009 -0.00029 0.00198 0.00306 137 17 H 1S 0.00090 -0.00257 -0.00697 -0.00724 -0.01829 138 2S 0.00185 -0.00622 -0.01089 -0.01153 -0.02512 139 18 H 1S -0.00126 0.00248 0.00465 -0.00529 -0.01306 140 2S -0.00282 0.00447 0.00591 -0.01225 -0.01808 141 19 O 1S -0.00418 0.01458 0.01571 0.00030 -0.00252 142 2S 0.00916 -0.02981 -0.03187 -0.00116 0.00539 143 2PX -0.01403 0.01400 0.01597 0.00314 -0.00053 144 2PY 0.00988 -0.01736 -0.02197 -0.00246 0.00904 145 2PZ 0.00086 0.04333 0.07309 -0.00083 -0.00038 146 3S 0.01643 -0.07740 -0.06865 0.00162 0.01044 147 3PX -0.00876 0.00237 -0.00175 0.00071 -0.00212 148 3PY 0.00553 -0.00923 -0.01054 -0.00217 0.00531 149 3PZ 0.00239 0.03206 0.04918 0.00107 0.00268 150 4XX -0.00009 0.00288 0.00109 -0.00078 -0.00088 151 4YY -0.00082 0.00091 0.00186 0.00045 -0.00030 152 4ZZ -0.00035 0.00570 0.00403 -0.00011 0.00018 153 4XY 0.00054 -0.00313 -0.00327 -0.00008 0.00009 154 4XZ -0.00007 0.00366 0.00123 -0.00013 0.00014 155 4YZ 0.00011 -0.00319 -0.00428 0.00054 0.00048 156 20 O 1S 0.00025 -0.00352 -0.00324 0.00027 0.00064 157 2S -0.00048 0.00990 0.00967 -0.00065 -0.00182 158 2PX 0.00497 -0.02878 -0.05949 -0.00043 0.00851 159 2PY -0.00300 0.01996 0.04326 -0.00414 -0.00308 160 2PZ 0.00360 -0.00586 0.00657 0.00615 0.00135 161 3S -0.00023 0.01898 0.01363 -0.00284 -0.00272 162 3PX 0.00223 -0.02013 -0.04089 0.00000 0.00714 163 3PY -0.00193 0.01569 0.03097 -0.00403 -0.00308 164 3PZ 0.00308 -0.00329 0.00722 0.00529 0.00040 165 4XX -0.00020 -0.00004 0.00016 -0.00014 0.00008 166 4YY -0.00029 0.00060 0.00203 0.00004 -0.00003 167 4ZZ 0.00046 -0.00074 -0.00140 0.00006 -0.00024 168 4XY 0.00023 0.00076 -0.00066 -0.00017 0.00002 169 4XZ 0.00020 -0.00092 -0.00084 0.00000 -0.00006 170 4YZ -0.00002 0.00110 0.00143 -0.00008 -0.00028 171 21 C 1S 0.00168 -0.00735 -0.00777 0.00003 0.00032 172 2S -0.00394 0.02026 0.02246 -0.00057 -0.00251 173 2PX 0.00431 -0.01911 -0.02697 -0.00048 0.00236 174 2PY -0.00716 0.03007 0.03202 0.00079 -0.00311 175 2PZ 0.00376 -0.01935 -0.03246 0.00234 0.00527 176 3S -0.00486 0.02999 0.02716 -0.00148 -0.00319 177 3PX 0.00177 -0.01339 -0.01775 -0.00031 0.00077 178 3PY -0.00356 0.02407 0.02345 -0.00086 -0.00100 179 3PZ 0.00290 -0.00663 -0.00697 0.00146 0.00219 180 4XX 0.00033 -0.00057 0.00090 -0.00016 -0.00032 181 4YY 0.00008 0.00081 0.00129 0.00008 0.00021 182 4ZZ -0.00022 -0.00195 -0.00371 0.00006 0.00022 183 4XY -0.00005 -0.00002 0.00015 0.00003 -0.00011 184 4XZ -0.00015 -0.00069 0.00044 0.00021 0.00000 185 4YZ 0.00040 0.00063 0.00038 -0.00029 0.00036 186 22 H 1S -0.00070 -0.00729 -0.01728 0.00045 0.00163 187 2S -0.00148 -0.01840 -0.03271 0.00001 0.00218 188 23 H 1S 0.00170 -0.00083 0.00157 -0.00050 -0.00051 189 2S 0.00353 -0.00207 0.00584 0.00055 0.00035 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.17586 0.16496 103 13 C 1S -0.00717 -0.00907 2.05092 104 2S 0.01458 0.01876 -0.05341 0.30682 105 2PX -0.00152 -0.00485 -0.00090 0.00094 0.41187 106 2PY -0.03618 -0.06045 -0.00199 0.00122 0.00499 107 2PZ -0.00435 -0.01995 -0.00339 0.00249 -0.00313 108 3S 0.04598 0.05206 -0.18586 0.27976 -0.00647 109 3PX -0.00396 -0.00610 -0.00226 0.00385 0.18595 110 3PY -0.03698 -0.04915 0.00044 0.00253 -0.00076 111 3PZ -0.00020 -0.00659 -0.00163 0.00937 0.00744 112 4XX -0.00081 -0.00228 -0.01787 0.00019 0.01072 113 4YY -0.00011 0.00023 -0.01551 -0.00514 0.00056 114 4ZZ -0.00001 0.00044 -0.01630 -0.00351 -0.01053 115 4XY -0.00030 -0.00036 -0.00055 0.00106 0.01581 116 4XZ -0.00020 -0.00044 0.00050 -0.00110 0.01495 117 4YZ -0.00198 -0.00306 -0.00140 0.00268 0.00004 118 14 H 1S -0.00724 -0.01829 -0.05307 0.10305 0.24406 119 2S -0.01154 -0.02513 -0.00470 0.02007 0.21324 120 15 H 1S -0.00529 -0.01306 -0.05287 0.10195 -0.18023 121 2S -0.01224 -0.01807 -0.00700 0.02105 -0.16492 122 16 C 1S 0.01166 0.01409 0.01015 -0.01940 0.00027 123 2S -0.02374 -0.02636 -0.01940 0.03034 -0.00112 124 2PX 0.00669 0.01509 0.00027 -0.00113 -0.00075 125 2PY 0.03133 0.05915 -0.06234 0.12842 0.00198 126 2PZ 0.03240 0.06669 0.00368 -0.00766 0.00493 127 3S -0.06427 -0.06879 0.00627 0.00956 0.00446 128 3PX 0.00614 0.00962 0.00051 -0.00149 -0.00514 129 3PY 0.00753 0.01769 -0.01397 0.04158 0.00014 130 3PZ 0.02545 0.03802 0.00321 -0.00962 -0.00073 131 4XX -0.00156 -0.00043 0.00206 -0.00506 -0.00024 132 4YY 0.00650 0.00718 -0.00682 0.01180 -0.00037 133 4ZZ -0.00183 -0.00457 0.00208 -0.00477 0.00063 134 4XY 0.00121 0.00058 0.00001 -0.00002 0.01155 135 4XZ -0.00093 -0.00158 -0.00011 0.00018 -0.00063 136 4YZ 0.00479 0.00206 -0.00032 0.00030 -0.00043 137 17 H 1S -0.01340 -0.00728 0.00761 -0.01999 -0.02272 138 2S -0.01058 -0.00004 0.00792 -0.01755 -0.04408 139 18 H 1S -0.00897 -0.00497 0.00840 -0.02009 0.01884 140 2S -0.00567 -0.00228 0.01010 -0.02085 0.03500 141 19 O 1S 0.00027 0.00064 -0.00055 0.00098 0.00448 142 2S -0.00065 -0.00182 0.00228 -0.00252 -0.00961 143 2PX -0.00042 0.00851 -0.00379 0.01216 0.01821 144 2PY 0.00413 0.00308 0.00114 0.00118 -0.00505 145 2PZ 0.00615 0.00134 0.00311 -0.00877 -0.02212 146 3S -0.00284 -0.00272 -0.00116 -0.00488 -0.02702 147 3PX 0.00000 0.00714 -0.00096 0.00699 0.01208 148 3PY 0.00403 0.00308 0.00086 0.00248 0.00199 149 3PZ 0.00529 0.00040 0.00116 -0.00346 -0.01267 150 4XX -0.00014 0.00008 0.00046 -0.00072 -0.00018 151 4YY 0.00004 -0.00003 0.00040 -0.00042 -0.00023 152 4ZZ 0.00006 -0.00024 0.00021 0.00056 0.00142 153 4XY 0.00017 -0.00002 0.00008 -0.00060 -0.00078 154 4XZ 0.00000 -0.00006 0.00030 -0.00048 -0.00179 155 4YZ 0.00008 0.00028 -0.00031 0.00067 0.00146 156 20 O 1S 0.00030 -0.00252 0.00035 -0.00090 -0.00001 157 2S -0.00116 0.00539 -0.00036 0.00121 0.00059 158 2PX 0.00313 -0.00053 0.00404 -0.00893 0.00208 159 2PY 0.00246 -0.00903 0.00108 -0.00204 -0.00350 160 2PZ -0.00082 -0.00039 -0.00486 0.01105 0.00420 161 3S 0.00162 0.01044 -0.00302 0.00783 -0.00133 162 3PX 0.00071 -0.00212 0.00391 -0.00955 0.00212 163 3PY 0.00216 -0.00530 0.00036 -0.00119 -0.00402 164 3PZ 0.00107 0.00268 -0.00479 0.00936 0.00351 165 4XX -0.00078 -0.00088 0.00039 -0.00038 0.00086 166 4YY 0.00045 -0.00030 0.00020 -0.00039 -0.00015 167 4ZZ -0.00011 0.00018 0.00013 0.00006 -0.00014 168 4XY 0.00008 -0.00009 0.00012 -0.00032 0.00017 169 4XZ -0.00013 0.00014 -0.00004 0.00003 -0.00017 170 4YZ -0.00054 -0.00048 -0.00012 0.00006 -0.00007 171 21 C 1S 0.00003 0.00032 -0.00065 0.00136 0.00329 172 2S -0.00057 -0.00250 0.00156 -0.00373 -0.00907 173 2PX -0.00048 0.00236 -0.00190 0.00416 0.00787 174 2PY -0.00079 0.00310 -0.00001 -0.00040 -0.00185 175 2PZ 0.00233 0.00527 0.00281 -0.00423 -0.01834 176 3S -0.00148 -0.00318 0.00356 -0.00478 -0.01119 177 3PX -0.00031 0.00077 0.00052 -0.00167 -0.00735 178 3PY 0.00086 0.00099 -0.00086 0.00110 0.00496 179 3PZ 0.00146 0.00219 0.00189 -0.00207 -0.01920 180 4XX -0.00016 -0.00032 -0.00032 0.00025 0.00064 181 4YY 0.00008 0.00021 -0.00006 0.00027 0.00022 182 4ZZ 0.00006 0.00022 0.00026 -0.00041 -0.00038 183 4XY -0.00003 0.00011 -0.00015 0.00060 0.00009 184 4XZ 0.00021 0.00000 0.00001 -0.00004 -0.00050 185 4YZ 0.00029 -0.00036 0.00031 -0.00062 -0.00027 186 22 H 1S 0.00045 0.00163 0.00270 -0.00473 -0.00805 187 2S 0.00001 0.00218 -0.00010 -0.00130 0.01067 188 23 H 1S -0.00049 -0.00051 -0.00148 0.00243 0.00373 189 2S 0.00055 0.00036 -0.00291 0.00564 0.00935 106 107 108 109 110 106 2PY 0.38124 107 2PZ 0.00574 0.38896 108 3S -0.00793 -0.02478 0.30210 109 3PX 0.00355 0.00071 -0.00137 0.08585 110 3PY 0.17352 0.00966 -0.00729 0.00186 0.08588 111 3PZ 0.00608 0.17988 -0.00700 0.00654 0.00766 112 4XX 0.01029 0.01116 -0.00035 0.00492 0.00456 113 4YY -0.01508 -0.00103 -0.00513 0.00020 -0.00601 114 4ZZ 0.00819 -0.00580 -0.00015 -0.00477 0.00318 115 4XY 0.00029 -0.00039 0.00117 0.00724 -0.00004 116 4XZ 0.00053 -0.01186 -0.00235 0.00665 -0.00025 117 4YZ 0.00068 0.01284 0.00250 0.00017 0.00091 118 14 H 1S 0.09284 0.06750 0.08095 0.11187 0.04140 119 2S 0.07583 0.05575 -0.00680 0.09432 0.02999 120 15 H 1S 0.08044 0.17920 0.09108 -0.07907 0.04179 121 2S 0.06620 0.15935 0.01901 -0.07321 0.03399 122 16 C 1S 0.06234 0.00369 0.00627 0.00051 0.01397 123 2S -0.12841 -0.00769 0.00956 -0.00149 -0.04158 124 2PX -0.00196 0.00493 0.00446 -0.00514 -0.00013 125 2PY -0.31488 -0.00215 0.12580 0.00286 -0.14639 126 2PZ 0.00208 0.00695 -0.00423 -0.00109 -0.01480 127 3S -0.12580 -0.00425 -0.03255 0.00253 -0.03364 128 3PX -0.00285 -0.00110 0.00252 -0.00533 -0.00180 129 3PY -0.14639 0.01477 0.03364 0.00180 -0.06475 130 3PZ -0.00209 -0.00676 -0.00815 -0.00275 -0.00907 131 4XX 0.00708 0.00044 -0.00420 -0.00048 0.00296 132 4YY -0.00827 0.00046 0.01297 -0.00018 -0.00461 133 4ZZ 0.00813 0.00082 -0.00656 0.00073 0.00444 134 4XY 0.00033 -0.00029 0.00016 0.00535 -0.00021 135 4XZ 0.00060 0.00059 0.00163 -0.00063 0.00052 136 4YZ 0.00007 0.01048 0.00039 -0.00012 0.00009 137 17 H 1S 0.02939 -0.00277 -0.01940 -0.01473 0.01812 138 2S 0.05181 -0.00221 -0.00378 -0.02328 0.02464 139 18 H 1S 0.02735 -0.01614 -0.03336 0.00937 0.01272 140 2S 0.05263 -0.02229 -0.03229 0.01823 0.02122 141 19 O 1S 0.00124 -0.00165 0.00837 0.00231 0.00265 142 2S -0.00340 0.00099 -0.01856 -0.00415 -0.00504 143 2PX 0.00615 -0.00593 0.01249 0.01346 0.01906 144 2PY -0.00451 -0.00074 -0.03111 -0.01809 -0.00893 145 2PZ -0.00844 -0.00282 -0.02062 -0.03043 -0.03008 146 3S -0.00435 0.01800 -0.02749 -0.01420 -0.00734 147 3PX 0.00447 -0.00653 0.00874 0.01046 0.01350 148 3PY -0.00334 -0.00534 -0.01881 -0.00958 -0.00611 149 3PZ -0.00584 -0.00685 -0.01343 -0.01984 -0.02006 150 4XX -0.00039 0.00000 -0.00045 -0.00034 -0.00079 151 4YY 0.00003 -0.00064 0.00149 0.00081 0.00051 152 4ZZ 0.00010 -0.00159 -0.00030 0.00048 0.00047 153 4XY -0.00045 0.00066 -0.00034 -0.00029 -0.00084 154 4XZ -0.00033 0.00045 -0.00070 -0.00073 0.00010 155 4YZ 0.00046 0.00005 0.00142 0.00148 0.00138 156 20 O 1S 0.00021 0.00074 -0.00140 0.00066 0.00032 157 2S -0.00149 -0.00001 0.00520 -0.00116 -0.00170 158 2PX -0.00085 0.00993 -0.02579 0.00457 -0.00796 159 2PY 0.00314 0.00004 -0.00375 -0.01138 0.00147 160 2PZ -0.00132 -0.00777 0.01643 0.00984 0.00790 161 3S 0.00365 -0.01229 0.00764 -0.00274 0.00055 162 3PX -0.00074 0.01197 -0.02368 0.00319 -0.00614 163 3PY 0.00359 -0.00176 -0.00329 -0.00886 0.00121 164 3PZ -0.00254 -0.00680 0.01703 0.00549 0.00421 165 4XX -0.00007 0.00102 -0.00092 0.00070 0.00017 166 4YY -0.00010 0.00069 -0.00005 -0.00042 -0.00011 167 4ZZ -0.00042 -0.00005 0.00064 -0.00017 -0.00046 168 4XY 0.00007 0.00049 -0.00066 0.00030 -0.00028 169 4XZ -0.00007 -0.00004 0.00026 -0.00021 -0.00025 170 4YZ -0.00019 0.00002 0.00011 0.00039 0.00016 171 21 C 1S 0.00005 0.00042 0.00215 0.00092 0.00061 172 2S 0.00032 -0.00083 -0.00212 -0.00274 -0.00100 173 2PX -0.00096 0.00238 0.00323 0.00253 0.00028 174 2PY 0.00005 -0.00246 0.00569 -0.00021 -0.00102 175 2PZ -0.00433 -0.00496 -0.01752 -0.00968 -0.00548 176 3S -0.00019 -0.00240 -0.00295 -0.00371 -0.00052 177 3PX 0.00476 0.00093 -0.00222 -0.00300 0.00296 178 3PY 0.00071 -0.00067 0.00041 -0.00015 -0.00061 179 3PZ -0.00415 -0.00710 -0.00572 -0.01056 -0.00459 180 4XX -0.00036 0.00001 0.00118 -0.00002 -0.00041 181 4YY -0.00026 -0.00012 -0.00037 -0.00006 -0.00036 182 4ZZ 0.00035 -0.00005 -0.00068 0.00030 0.00068 183 4XY 0.00014 -0.00029 0.00087 0.00002 0.00095 184 4XZ -0.00006 0.00002 0.00079 -0.00006 0.00017 185 4YZ -0.00019 0.00046 -0.00190 -0.00109 -0.00100 186 22 H 1S 0.00102 -0.00060 -0.01212 -0.00232 -0.00034 187 2S 0.00203 0.00672 -0.00944 0.00804 0.00285 188 23 H 1S -0.00104 0.00045 0.00559 0.00050 -0.00113 189 2S -0.00523 -0.00186 0.00914 0.00123 -0.00426 111 112 113 114 115 111 3PZ 0.09074 112 4XX 0.00529 0.00113 113 4YY -0.00086 -0.00033 0.00121 114 4ZZ -0.00238 -0.00017 -0.00033 0.00105 115 4XY 0.00023 0.00040 -0.00003 -0.00038 0.00096 116 4XZ -0.00508 0.00023 0.00007 -0.00033 0.00054 117 4YZ 0.00612 0.00042 -0.00025 -0.00018 0.00004 118 14 H 1S 0.03913 0.01149 -0.00486 -0.00663 0.01023 119 2S 0.02565 0.01044 -0.00282 -0.00648 0.00917 120 15 H 1S 0.08296 0.00243 -0.00576 0.00363 -0.00695 121 2S 0.07122 0.00131 -0.00434 0.00446 -0.00698 122 16 C 1S 0.00321 0.00206 -0.00682 0.00208 -0.00001 123 2S -0.00963 -0.00506 0.01180 -0.00477 0.00002 124 2PX -0.00074 -0.00023 -0.00037 0.00063 -0.01155 125 2PY 0.00206 -0.00708 0.00827 -0.00813 0.00033 126 2PZ -0.00677 0.00043 0.00046 0.00082 0.00029 127 3S -0.00816 -0.00420 0.01297 -0.00656 -0.00016 128 3PX -0.00276 -0.00048 -0.00018 0.00073 -0.00535 129 3PY 0.00906 -0.00296 0.00461 -0.00444 -0.00021 130 3PZ -0.00863 -0.00045 0.00072 0.00072 -0.00024 131 4XX -0.00045 0.00013 -0.00014 0.00028 -0.00031 132 4YY 0.00072 -0.00014 -0.00006 -0.00018 0.00002 133 4ZZ 0.00072 0.00028 -0.00018 0.00010 0.00028 134 4XY 0.00024 0.00031 -0.00002 -0.00028 0.00089 135 4XZ 0.00015 -0.00004 -0.00013 0.00008 -0.00042 136 4YZ 0.00526 0.00030 -0.00010 -0.00016 -0.00003 137 17 H 1S -0.00845 -0.00095 0.00174 0.00161 -0.00762 138 2S -0.00581 -0.00070 -0.00149 0.00325 -0.00741 139 18 H 1S -0.01224 0.00038 0.00276 -0.00025 0.00568 140 2S -0.01141 0.00188 -0.00032 0.00040 0.00580 141 19 O 1S 0.00095 0.00014 -0.00007 0.00013 0.00014 142 2S -0.00118 -0.00029 0.00012 -0.00040 -0.00034 143 2PX 0.02776 -0.00093 -0.00022 0.00224 0.00076 144 2PY -0.01363 -0.00024 0.00054 0.00010 -0.00014 145 2PZ -0.04821 0.00025 0.00078 -0.00182 -0.00109 146 3S 0.00314 -0.00059 0.00044 -0.00016 -0.00080 147 3PX 0.01961 -0.00078 -0.00045 0.00192 0.00051 148 3PY -0.01099 -0.00013 0.00037 -0.00007 0.00004 149 3PZ -0.03601 0.00032 0.00083 -0.00189 -0.00072 150 4XX -0.00089 -0.00003 -0.00008 0.00010 -0.00001 151 4YY 0.00054 -0.00002 -0.00001 0.00000 -0.00003 152 4ZZ -0.00017 0.00005 0.00006 -0.00010 0.00003 153 4XY -0.00070 0.00005 0.00001 -0.00010 -0.00004 154 4XZ 0.00054 -0.00003 0.00002 0.00001 -0.00007 155 4YZ 0.00194 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00119 0.00004 -0.00004 -0.00007 -0.00020 157 2S -0.00313 -0.00018 0.00000 0.00014 0.00047 158 2PX 0.00206 0.00035 0.00056 0.00002 -0.00080 159 2PY -0.00662 -0.00002 -0.00024 0.00066 -0.00022 160 2PZ 0.00188 -0.00015 -0.00030 -0.00126 0.00112 161 3S -0.01042 -0.00035 0.00020 -0.00016 0.00093 162 3PX 0.00362 0.00055 0.00032 0.00000 -0.00060 163 3PY -0.00583 0.00000 -0.00020 0.00047 -0.00006 164 3PZ -0.00022 -0.00026 -0.00007 -0.00093 0.00079 165 4XX 0.00061 0.00007 -0.00005 -0.00002 0.00004 166 4YY 0.00010 0.00001 -0.00003 0.00003 0.00000 167 4ZZ 0.00006 -0.00005 0.00001 0.00004 -0.00004 168 4XY 0.00015 0.00001 0.00001 0.00001 -0.00002 169 4XZ -0.00019 -0.00001 -0.00001 0.00001 0.00005 170 4YZ 0.00026 0.00000 -0.00005 0.00000 0.00005 171 21 C 1S -0.00086 -0.00002 0.00007 -0.00007 0.00013 172 2S 0.00004 -0.00013 -0.00026 0.00031 -0.00022 173 2PX -0.00164 -0.00008 0.00029 -0.00045 0.00040 174 2PY -0.00025 -0.00010 0.00006 0.00004 -0.00023 175 2PZ 0.00069 -0.00011 0.00016 0.00025 -0.00062 176 3S 0.00040 -0.00031 -0.00036 0.00070 -0.00022 177 3PX 0.00092 -0.00023 -0.00004 0.00033 0.00002 178 3PY -0.00171 0.00022 0.00001 -0.00011 0.00030 179 3PZ -0.00645 -0.00043 0.00024 -0.00014 -0.00032 180 4XX -0.00132 0.00004 0.00000 -0.00014 0.00004 181 4YY -0.00059 -0.00002 0.00003 -0.00003 0.00002 182 4ZZ 0.00184 -0.00001 -0.00002 0.00014 -0.00004 183 4XY 0.00079 -0.00006 -0.00003 0.00009 0.00003 184 4XZ 0.00014 -0.00002 0.00000 0.00001 0.00000 185 4YZ -0.00153 0.00005 0.00004 -0.00005 -0.00003 186 22 H 1S 0.00659 0.00011 -0.00020 0.00062 -0.00045 187 2S 0.01558 0.00053 -0.00023 0.00073 -0.00022 188 23 H 1S -0.00515 0.00001 0.00012 -0.00060 0.00026 189 2S -0.01008 0.00014 0.00038 -0.00132 0.00035 116 117 118 119 120 116 4XZ 0.00130 117 4YZ -0.00042 0.00091 118 14 H 1S 0.00742 0.00360 0.21593 119 2S 0.00856 0.00244 0.16993 0.16628 120 15 H 1S -0.01312 0.00750 -0.02500 -0.05356 0.21529 121 2S -0.01252 0.00650 -0.05205 -0.06141 0.17308 122 16 C 1S -0.00011 0.00032 0.00761 0.00792 0.00840 123 2S 0.00018 -0.00030 -0.02000 -0.01756 -0.02009 124 2PX -0.00064 0.00043 -0.02272 -0.04406 0.01885 125 2PY -0.00060 0.00007 -0.02939 -0.05181 -0.02734 126 2PZ 0.00059 -0.01048 -0.00278 -0.00223 -0.01614 127 3S 0.00163 -0.00038 -0.01941 -0.00380 -0.03335 128 3PX -0.00063 0.00012 -0.01473 -0.02327 0.00937 129 3PY -0.00052 0.00009 -0.01811 -0.02464 -0.01271 130 3PZ 0.00016 -0.00526 -0.00845 -0.00582 -0.01225 131 4XX -0.00004 -0.00030 -0.00095 -0.00070 0.00039 132 4YY -0.00013 0.00010 0.00174 -0.00149 0.00275 133 4ZZ 0.00008 0.00016 0.00161 0.00325 -0.00025 134 4XY 0.00042 -0.00003 0.00761 0.00741 -0.00568 135 4XZ -0.00011 0.00036 -0.00092 -0.00198 0.00207 136 4YZ -0.00036 0.00065 0.00178 0.00143 0.00549 137 17 H 1S -0.00092 -0.00178 -0.02780 -0.03452 0.01702 138 2S -0.00198 -0.00143 -0.03452 -0.04557 0.03246 139 18 H 1S 0.00208 -0.00549 0.01700 0.03244 -0.03157 140 2S 0.00284 -0.00500 0.03047 0.04129 -0.03521 141 19 O 1S 0.00013 -0.00001 0.00248 -0.00390 -0.00177 142 2S -0.00031 -0.00010 -0.00571 0.00520 0.00219 143 2PX 0.00009 0.00011 0.00293 -0.03405 -0.00117 144 2PY 0.00041 -0.00023 -0.00146 0.03725 -0.00040 145 2PZ 0.00039 -0.00069 -0.00480 0.06462 -0.00143 146 3S -0.00116 0.00073 -0.01334 0.00936 0.01642 147 3PX -0.00034 -0.00011 -0.00015 -0.02980 -0.00081 148 3PY 0.00063 -0.00034 0.00175 0.02633 -0.00446 149 3PZ 0.00109 -0.00072 -0.00079 0.04874 -0.00560 150 4XX -0.00016 -0.00002 -0.00054 0.00006 0.00021 151 4YY 0.00000 -0.00004 -0.00055 -0.00276 -0.00032 152 4ZZ 0.00024 -0.00005 0.00098 0.00098 -0.00157 153 4XY -0.00003 0.00002 -0.00014 0.00087 0.00023 154 4XZ -0.00005 0.00001 -0.00117 -0.00114 0.00065 155 4YZ 0.00007 0.00002 0.00064 -0.00220 -0.00028 156 20 O 1S -0.00011 0.00014 -0.00029 -0.00186 0.00058 157 2S 0.00016 -0.00015 0.00059 0.00406 -0.00069 158 2PX -0.00059 0.00081 -0.00035 0.00767 0.00313 159 2PY -0.00033 0.00016 -0.00238 0.00836 0.00275 160 2PZ 0.00133 -0.00077 0.00406 -0.00690 -0.00693 161 3S 0.00111 -0.00109 0.00245 0.01128 -0.00618 162 3PX -0.00060 0.00079 0.00061 0.00768 0.00336 163 3PY -0.00009 -0.00008 -0.00185 0.00727 0.00131 164 3PZ 0.00109 -0.00050 0.00296 -0.00400 -0.00539 165 4XX -0.00003 0.00003 0.00050 0.00018 0.00001 166 4YY -0.00006 0.00005 -0.00015 0.00006 0.00039 167 4ZZ -0.00004 0.00005 -0.00026 -0.00050 0.00029 168 4XY -0.00002 0.00005 0.00004 0.00018 0.00021 169 4XZ -0.00001 -0.00001 -0.00001 0.00031 -0.00001 170 4YZ -0.00002 -0.00001 -0.00004 -0.00058 0.00001 171 21 C 1S 0.00031 -0.00004 0.00189 0.00272 -0.00112 172 2S -0.00060 0.00002 -0.00551 -0.00661 0.00309 173 2PX 0.00058 -0.00003 0.00398 0.00748 -0.00253 174 2PY -0.00013 -0.00015 -0.00120 -0.00478 -0.00028 175 2PZ -0.00055 -0.00015 -0.00843 -0.00090 0.00309 176 3S -0.00098 0.00006 -0.00814 -0.01073 0.00385 177 3PX -0.00021 0.00001 -0.00445 -0.00291 0.00343 178 3PY 0.00028 -0.00003 0.00432 0.00730 -0.00247 179 3PZ -0.00007 -0.00027 -0.00992 0.00070 0.00143 180 4XX 0.00008 -0.00003 0.00060 0.00160 -0.00055 181 4YY 0.00005 -0.00002 0.00010 0.00112 -0.00024 182 4ZZ -0.00010 0.00005 -0.00050 -0.00256 0.00047 183 4XY -0.00001 -0.00001 -0.00027 -0.00147 0.00017 184 4XZ -0.00002 0.00000 -0.00039 -0.00094 0.00018 185 4YZ 0.00002 0.00002 0.00016 0.00313 -0.00005 186 22 H 1S -0.00073 0.00012 -0.00402 -0.00757 0.00356 187 2S -0.00062 0.00042 0.00596 -0.00843 0.00220 188 23 H 1S 0.00048 -0.00011 0.00266 0.00727 -0.00241 189 2S 0.00118 -0.00027 0.00703 0.01618 -0.00705 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.01010 2.05092 123 2S -0.02085 -0.05341 0.30682 124 2PX 0.03501 -0.00090 0.00094 0.41187 125 2PY -0.05262 0.00199 -0.00122 -0.00499 0.38124 126 2PZ -0.02229 -0.00339 0.00249 -0.00314 -0.00574 127 3S -0.03229 -0.18587 0.27976 -0.00647 0.00794 128 3PX 0.01823 -0.00226 0.00385 0.18596 -0.00356 129 3PY -0.02122 -0.00044 -0.00253 0.00075 0.17352 130 3PZ -0.01142 -0.00163 0.00937 0.00745 -0.00608 131 4XX 0.00189 -0.01787 0.00019 0.01073 -0.01029 132 4YY -0.00032 -0.01551 -0.00514 0.00056 0.01508 133 4ZZ 0.00040 -0.01630 -0.00351 -0.01054 -0.00819 134 4XY -0.00580 0.00056 -0.00106 -0.01582 0.00029 135 4XZ 0.00284 0.00050 -0.00110 0.01493 -0.00053 136 4YZ 0.00499 0.00140 -0.00269 -0.00003 0.00069 137 17 H 1S 0.03048 -0.05306 0.10305 0.24408 -0.09284 138 2S 0.04131 -0.00470 0.02007 0.21326 -0.07583 139 18 H 1S -0.03521 -0.05287 0.10196 -0.18018 -0.08048 140 2S -0.03752 -0.00701 0.02105 -0.16488 -0.06625 141 19 O 1S -0.00270 0.00035 -0.00090 -0.00001 -0.00021 142 2S 0.00417 -0.00036 0.00121 0.00059 0.00149 143 2PX -0.00434 0.00404 -0.00894 0.00208 0.00085 144 2PY 0.00207 -0.00108 0.00204 0.00350 0.00314 145 2PZ 0.00443 -0.00486 0.01105 0.00419 0.00132 146 3S 0.01705 -0.00302 0.00783 -0.00134 -0.00365 147 3PX -0.00079 0.00391 -0.00955 0.00212 0.00073 148 3PY -0.00282 -0.00036 0.00118 0.00403 0.00359 149 3PZ -0.00444 -0.00479 0.00936 0.00351 0.00254 150 4XX 0.00130 0.00039 -0.00038 0.00086 0.00007 151 4YY -0.00042 0.00020 -0.00039 -0.00015 0.00010 152 4ZZ -0.00217 0.00013 0.00006 -0.00014 0.00042 153 4XY 0.00037 -0.00012 0.00032 -0.00017 0.00007 154 4XZ 0.00047 -0.00004 0.00003 -0.00017 0.00007 155 4YZ -0.00097 0.00012 -0.00006 0.00007 -0.00019 156 20 O 1S 0.00121 -0.00056 0.00099 0.00448 -0.00124 157 2S -0.00104 0.00228 -0.00252 -0.00961 0.00340 158 2PX 0.01766 -0.00379 0.01216 0.01822 -0.00615 159 2PY 0.00414 -0.00114 -0.00118 0.00506 -0.00452 160 2PZ -0.02058 0.00311 -0.00877 -0.02213 0.00845 161 3S -0.01248 -0.00116 -0.00488 -0.02703 0.00435 162 3PX 0.01546 -0.00096 0.00699 0.01209 -0.00447 163 3PY 0.00143 -0.00086 -0.00248 -0.00199 -0.00335 164 3PZ -0.01641 0.00116 -0.00346 -0.01267 0.00584 165 4XX 0.00042 0.00046 -0.00072 -0.00018 0.00039 166 4YY 0.00062 0.00040 -0.00042 -0.00023 -0.00003 167 4ZZ 0.00048 0.00021 0.00056 0.00142 -0.00010 168 4XY 0.00079 -0.00008 0.00060 0.00078 -0.00045 169 4XZ -0.00008 0.00030 -0.00048 -0.00179 0.00033 170 4YZ -0.00007 0.00031 -0.00067 -0.00146 0.00046 171 21 C 1S -0.00173 -0.00065 0.00137 0.00329 -0.00005 172 2S 0.00488 0.00156 -0.00373 -0.00908 -0.00032 173 2PX -0.00484 -0.00190 0.00417 0.00787 0.00096 174 2PY -0.00067 0.00001 0.00041 0.00186 0.00005 175 2PZ 0.00346 0.00281 -0.00423 -0.01835 0.00433 176 3S 0.00721 0.00356 -0.00478 -0.01119 0.00019 177 3PX 0.00266 0.00052 -0.00167 -0.00735 -0.00476 178 3PY -0.00303 0.00086 -0.00110 -0.00495 0.00071 179 3PZ -0.00121 0.00190 -0.00207 -0.01921 0.00415 180 4XX -0.00102 -0.00032 0.00025 0.00064 0.00036 181 4YY -0.00017 -0.00006 0.00027 0.00022 0.00026 182 4ZZ 0.00083 0.00026 -0.00041 -0.00038 -0.00035 183 4XY -0.00030 0.00015 -0.00060 -0.00009 0.00014 184 4XZ 0.00000 0.00001 -0.00004 -0.00050 0.00006 185 4YZ 0.00052 -0.00031 0.00062 0.00027 -0.00019 186 22 H 1S 0.00648 0.00270 -0.00473 -0.00805 -0.00102 187 2S 0.00729 -0.00010 -0.00130 0.01067 -0.00203 188 23 H 1S -0.00501 -0.00148 0.00243 0.00373 0.00104 189 2S -0.01207 -0.00291 0.00564 0.00935 0.00523 126 127 128 129 130 126 2PZ 0.38896 127 3S -0.02478 0.30210 128 3PX 0.00071 -0.00137 0.08586 129 3PY -0.00966 0.00729 -0.00186 0.08588 130 3PZ 0.17987 -0.00699 0.00655 -0.00766 0.09073 131 4XX 0.01114 -0.00035 0.00492 -0.00456 0.00528 132 4YY -0.00103 -0.00513 0.00019 0.00601 -0.00086 133 4ZZ -0.00580 -0.00015 -0.00478 -0.00318 -0.00238 134 4XY 0.00039 -0.00117 -0.00724 -0.00004 -0.00023 135 4XZ -0.01187 -0.00236 0.00664 0.00025 -0.00508 136 4YZ -0.01284 -0.00250 -0.00016 0.00092 -0.00612 137 17 H 1S 0.06742 0.08095 0.11189 -0.04140 0.03910 138 2S 0.05568 -0.00681 0.09433 -0.02999 0.02562 139 18 H 1S 0.17924 0.09108 -0.07904 -0.04181 0.08297 140 2S 0.15938 0.01901 -0.07319 -0.03401 0.07123 141 19 O 1S 0.00074 -0.00140 0.00066 -0.00032 0.00120 142 2S -0.00001 0.00520 -0.00117 0.00170 -0.00313 143 2PX 0.00992 -0.02578 0.00457 0.00796 0.00206 144 2PY -0.00004 0.00375 0.01137 0.00147 0.00661 145 2PZ -0.00776 0.01643 0.00984 -0.00790 0.00188 146 3S -0.01230 0.00764 -0.00275 -0.00054 -0.01043 147 3PX 0.01197 -0.02366 0.00319 0.00614 0.00362 148 3PY 0.00176 0.00329 0.00886 0.00121 0.00583 149 3PZ -0.00679 0.01702 0.00549 -0.00421 -0.00022 150 4XX 0.00102 -0.00092 0.00070 -0.00017 0.00061 151 4YY 0.00069 -0.00005 -0.00042 0.00011 0.00010 152 4ZZ -0.00005 0.00064 -0.00017 0.00046 0.00006 153 4XY -0.00049 0.00066 -0.00030 -0.00028 -0.00015 154 4XZ -0.00004 0.00026 -0.00021 0.00025 -0.00019 155 4YZ -0.00002 -0.00011 -0.00039 0.00016 -0.00026 156 20 O 1S -0.00165 0.00837 0.00231 -0.00265 0.00095 157 2S 0.00099 -0.01855 -0.00416 0.00504 -0.00118 158 2PX -0.00593 0.01251 0.01347 -0.01906 0.02775 159 2PY 0.00074 0.03111 0.01811 -0.00894 0.01363 160 2PZ -0.00281 -0.02064 -0.03045 0.03008 -0.04819 161 3S 0.01800 -0.02749 -0.01421 0.00734 0.00314 162 3PX -0.00653 0.00876 0.01047 -0.01350 0.01960 163 3PY 0.00534 0.01881 0.00959 -0.00611 0.01099 164 3PZ -0.00685 -0.01345 -0.01985 0.02006 -0.03600 165 4XX 0.00000 -0.00045 -0.00034 0.00079 -0.00089 166 4YY -0.00064 0.00149 0.00081 -0.00051 0.00054 167 4ZZ -0.00159 -0.00030 0.00048 -0.00047 -0.00017 168 4XY -0.00066 0.00034 0.00029 -0.00084 0.00070 169 4XZ 0.00045 -0.00070 -0.00073 -0.00010 0.00054 170 4YZ -0.00005 -0.00142 -0.00148 0.00139 -0.00194 171 21 C 1S 0.00042 0.00215 0.00092 -0.00061 -0.00086 172 2S -0.00082 -0.00212 -0.00274 0.00100 0.00004 173 2PX 0.00238 0.00324 0.00253 -0.00028 -0.00164 174 2PY 0.00246 -0.00568 0.00022 -0.00102 0.00025 175 2PZ -0.00495 -0.01752 -0.00968 0.00548 0.00070 176 3S -0.00240 -0.00295 -0.00371 0.00052 0.00040 177 3PX 0.00093 -0.00221 -0.00300 -0.00296 0.00092 178 3PY 0.00067 -0.00041 0.00015 -0.00061 0.00171 179 3PZ -0.00710 -0.00572 -0.01057 0.00459 -0.00645 180 4XX 0.00001 0.00118 -0.00002 0.00041 -0.00132 181 4YY -0.00012 -0.00037 -0.00006 0.00036 -0.00059 182 4ZZ -0.00005 -0.00068 0.00030 -0.00068 0.00184 183 4XY 0.00029 -0.00087 -0.00002 0.00096 -0.00079 184 4XZ 0.00002 0.00079 -0.00006 -0.00017 0.00014 185 4YZ -0.00046 0.00190 0.00109 -0.00100 0.00153 186 22 H 1S -0.00060 -0.01211 -0.00232 0.00034 0.00659 187 2S 0.00672 -0.00943 0.00805 -0.00285 0.01557 188 23 H 1S 0.00045 0.00559 0.00050 0.00113 -0.00515 189 2S -0.00186 0.00913 0.00123 0.00426 -0.01008 131 132 133 134 135 131 4XX 0.00114 132 4YY -0.00033 0.00121 133 4ZZ -0.00017 -0.00033 0.00105 134 4XY -0.00040 0.00003 0.00038 0.00096 135 4XZ 0.00023 0.00007 -0.00033 -0.00054 0.00130 136 4YZ -0.00042 0.00025 0.00018 0.00004 0.00042 137 17 H 1S 0.01149 -0.00486 -0.00664 -0.01023 0.00741 138 2S 0.01044 -0.00282 -0.00648 -0.00917 0.00855 139 18 H 1S 0.00242 -0.00576 0.00364 0.00696 -0.01312 140 2S 0.00130 -0.00434 0.00446 0.00698 -0.01252 141 19 O 1S 0.00004 -0.00004 -0.00007 0.00020 -0.00011 142 2S -0.00018 0.00000 0.00014 -0.00047 0.00016 143 2PX 0.00035 0.00056 0.00002 0.00080 -0.00059 144 2PY 0.00002 0.00024 -0.00066 -0.00022 0.00033 145 2PZ -0.00015 -0.00030 -0.00126 -0.00112 0.00133 146 3S -0.00035 0.00020 -0.00016 -0.00093 0.00111 147 3PX 0.00055 0.00032 0.00000 0.00060 -0.00060 148 3PY 0.00000 0.00020 -0.00047 -0.00006 0.00009 149 3PZ -0.00026 -0.00007 -0.00093 -0.00079 0.00109 150 4XX 0.00007 -0.00005 -0.00002 -0.00004 -0.00003 151 4YY 0.00001 -0.00003 0.00003 0.00000 -0.00006 152 4ZZ -0.00005 0.00001 0.00004 0.00004 -0.00004 153 4XY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 154 4XZ -0.00001 -0.00001 0.00001 -0.00005 -0.00001 155 4YZ 0.00000 0.00005 0.00000 0.00005 0.00002 156 20 O 1S 0.00014 -0.00007 0.00013 -0.00014 0.00013 157 2S -0.00029 0.00012 -0.00040 0.00034 -0.00031 158 2PX -0.00092 -0.00022 0.00224 -0.00076 0.00009 159 2PY 0.00024 -0.00054 -0.00010 -0.00014 -0.00041 160 2PZ 0.00025 0.00078 -0.00182 0.00109 0.00039 161 3S -0.00059 0.00044 -0.00016 0.00080 -0.00116 162 3PX -0.00078 -0.00045 0.00192 -0.00051 -0.00034 163 3PY 0.00013 -0.00037 0.00007 0.00004 -0.00063 164 3PZ 0.00032 0.00083 -0.00189 0.00072 0.00109 165 4XX -0.00003 -0.00008 0.00010 0.00001 -0.00016 166 4YY -0.00002 -0.00001 0.00000 0.00003 0.00000 167 4ZZ 0.00005 0.00006 -0.00010 -0.00003 0.00024 168 4XY -0.00005 -0.00001 0.00010 -0.00004 0.00003 169 4XZ -0.00003 0.00002 0.00001 0.00007 -0.00005 170 4YZ 0.00000 -0.00001 -0.00001 0.00006 -0.00007 171 21 C 1S -0.00002 0.00007 -0.00007 -0.00013 0.00031 172 2S -0.00013 -0.00026 0.00031 0.00022 -0.00060 173 2PX -0.00008 0.00029 -0.00045 -0.00040 0.00058 174 2PY 0.00010 -0.00006 -0.00004 -0.00023 0.00013 175 2PZ -0.00011 0.00016 0.00026 0.00062 -0.00055 176 3S -0.00031 -0.00036 0.00070 0.00022 -0.00098 177 3PX -0.00023 -0.00004 0.00033 -0.00002 -0.00021 178 3PY -0.00022 -0.00001 0.00011 0.00030 -0.00028 179 3PZ -0.00043 0.00024 -0.00014 0.00032 -0.00007 180 4XX 0.00004 0.00000 -0.00014 -0.00004 0.00008 181 4YY -0.00002 0.00003 -0.00003 -0.00002 0.00005 182 4ZZ -0.00001 -0.00002 0.00014 0.00004 -0.00010 183 4XY 0.00006 0.00003 -0.00009 0.00003 0.00001 184 4XZ -0.00002 0.00000 0.00001 0.00000 -0.00002 185 4YZ -0.00005 -0.00004 0.00005 -0.00003 -0.00002 186 22 H 1S 0.00011 -0.00020 0.00062 0.00045 -0.00073 187 2S 0.00053 -0.00023 0.00073 0.00022 -0.00062 188 23 H 1S 0.00001 0.00012 -0.00060 -0.00026 0.00048 189 2S 0.00014 0.00038 -0.00132 -0.00035 0.00118 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S -0.00360 0.21593 138 2S -0.00244 0.16993 0.16629 139 18 H 1S -0.00751 -0.02500 -0.05356 0.21529 140 2S -0.00651 -0.05205 -0.06142 0.17308 0.15893 141 19 O 1S -0.00014 -0.00029 -0.00186 0.00058 0.00121 142 2S 0.00015 0.00059 0.00406 -0.00069 -0.00104 143 2PX -0.00081 -0.00035 0.00767 0.00313 0.01766 144 2PY 0.00016 0.00238 -0.00836 -0.00275 -0.00414 145 2PZ 0.00077 0.00407 -0.00690 -0.00693 -0.02058 146 3S 0.00109 0.00245 0.01129 -0.00618 -0.01247 147 3PX -0.00079 0.00061 0.00768 0.00336 0.01546 148 3PY -0.00008 0.00185 -0.00727 -0.00131 -0.00143 149 3PZ 0.00050 0.00296 -0.00400 -0.00539 -0.01640 150 4XX -0.00003 0.00050 0.00018 0.00001 0.00042 151 4YY -0.00005 -0.00015 0.00006 0.00039 0.00062 152 4ZZ -0.00005 -0.00026 -0.00050 0.00029 0.00048 153 4XY 0.00005 -0.00004 -0.00018 -0.00021 -0.00079 154 4XZ 0.00001 -0.00001 0.00031 -0.00001 -0.00008 155 4YZ -0.00001 0.00004 0.00058 -0.00001 0.00007 156 20 O 1S 0.00001 0.00248 -0.00390 -0.00177 -0.00270 157 2S 0.00010 -0.00571 0.00520 0.00219 0.00417 158 2PX -0.00011 0.00293 -0.03406 -0.00117 -0.00434 159 2PY -0.00023 0.00146 -0.03727 0.00041 -0.00207 160 2PZ 0.00069 -0.00480 0.06464 -0.00143 0.00442 161 3S -0.00073 -0.01335 0.00936 0.01642 0.01706 162 3PX 0.00011 -0.00015 -0.02980 -0.00081 -0.00079 163 3PY -0.00034 -0.00175 -0.02635 0.00446 0.00283 164 3PZ 0.00072 -0.00079 0.04876 -0.00560 -0.00444 165 4XX 0.00002 -0.00054 0.00006 0.00021 0.00130 166 4YY 0.00004 -0.00055 -0.00277 -0.00032 -0.00042 167 4ZZ 0.00005 0.00098 0.00098 -0.00157 -0.00217 168 4XY 0.00002 0.00014 -0.00087 -0.00023 -0.00037 169 4XZ -0.00001 -0.00117 -0.00114 0.00065 0.00047 170 4YZ 0.00002 -0.00064 0.00220 0.00028 0.00097 171 21 C 1S 0.00004 0.00189 0.00272 -0.00112 -0.00173 172 2S -0.00002 -0.00551 -0.00662 0.00310 0.00488 173 2PX 0.00003 0.00398 0.00748 -0.00253 -0.00484 174 2PY -0.00015 0.00120 0.00478 0.00028 0.00067 175 2PZ 0.00015 -0.00844 -0.00091 0.00309 0.00346 176 3S -0.00006 -0.00814 -0.01073 0.00385 0.00721 177 3PX -0.00001 -0.00445 -0.00291 0.00343 0.00266 178 3PY -0.00003 -0.00432 -0.00731 0.00247 0.00303 179 3PZ 0.00027 -0.00993 0.00070 0.00143 -0.00120 180 4XX 0.00003 0.00060 0.00160 -0.00055 -0.00102 181 4YY 0.00002 0.00010 0.00113 -0.00024 -0.00017 182 4ZZ -0.00005 -0.00050 -0.00257 0.00047 0.00083 183 4XY -0.00001 0.00027 0.00147 -0.00017 0.00030 184 4XZ 0.00000 -0.00039 -0.00094 0.00018 0.00000 185 4YZ 0.00002 -0.00016 -0.00313 0.00005 -0.00052 186 22 H 1S -0.00012 -0.00402 -0.00758 0.00356 0.00648 187 2S -0.00042 0.00596 -0.00844 0.00220 0.00729 188 23 H 1S 0.00011 0.00266 0.00727 -0.00241 -0.00501 189 2S 0.00027 0.00704 0.01619 -0.00705 -0.01208 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX -0.01251 0.02850 0.64791 144 2PY -0.03973 0.07464 0.02589 0.66560 145 2PZ -0.00479 0.00377 -0.13783 0.04100 0.71653 146 3S -0.24523 0.59250 0.04941 0.21999 0.05279 147 3PX -0.00938 0.02093 0.40599 0.03491 -0.15871 148 3PY -0.02573 0.04922 0.03540 0.42233 0.03767 149 3PZ -0.00454 0.00465 -0.14600 0.04618 0.46283 150 4XX -0.01520 -0.00285 -0.01348 0.00530 0.00322 151 4YY -0.01267 -0.00833 0.00249 -0.04105 -0.00244 152 4ZZ -0.01397 -0.00547 0.00534 0.00589 -0.00732 153 4XY 0.00150 -0.00344 -0.02796 -0.00808 0.00450 154 4XZ -0.00372 0.00792 -0.00237 -0.00090 -0.00743 155 4YZ 0.00139 -0.00292 0.00402 -0.00308 -0.02923 156 20 O 1S 0.00092 -0.00175 -0.00451 -0.01104 -0.00933 157 2S -0.00175 0.00434 0.00771 0.02888 0.01775 158 2PX -0.00451 0.00771 0.00553 -0.00092 -0.01624 159 2PY 0.01105 -0.02888 0.00092 0.13550 0.00574 160 2PZ -0.00933 0.01774 -0.01625 -0.00572 0.00704 161 3S -0.01294 0.02675 0.03678 0.05940 0.07072 162 3PX -0.00662 0.01437 0.00624 -0.00134 -0.00569 163 3PY 0.00453 -0.01241 0.00193 0.10448 0.01085 164 3PZ -0.01028 0.02059 -0.00999 -0.00173 0.01675 165 4XX 0.00031 -0.00032 -0.00140 0.00226 -0.00269 166 4YY 0.00035 -0.00120 0.00051 -0.00223 0.00072 167 4ZZ -0.00024 0.00068 -0.00158 0.00197 -0.00342 168 4XY -0.00079 0.00193 0.00037 -0.00332 -0.00069 169 4XZ 0.00022 -0.00068 -0.00132 0.00299 -0.00072 170 4YZ -0.00075 0.00177 -0.00020 -0.00194 0.00060 171 21 C 1S 0.00354 -0.00656 -0.02523 0.05976 -0.02422 172 2S -0.00182 0.00256 0.05126 -0.13130 0.04939 173 2PX 0.01529 -0.03726 -0.05311 0.13979 -0.05326 174 2PY -0.02798 0.06679 0.12289 -0.22001 0.13955 175 2PZ 0.01501 -0.03598 -0.05822 0.14520 -0.05259 176 3S 0.02924 -0.07391 0.03115 -0.09641 0.02270 177 3PX -0.00403 0.00862 0.00239 0.05244 -0.04080 178 3PY -0.00234 0.00203 0.04750 -0.01938 0.06255 179 3PZ -0.00333 0.00686 -0.06072 0.05203 0.03542 180 4XX 0.00248 -0.00540 -0.02408 -0.00102 0.00834 181 4YY -0.00616 0.01471 0.01378 0.00404 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 -0.00108 -0.02693 183 4XY 0.00391 -0.00924 0.00689 0.01985 -0.01748 184 4XZ -0.00149 0.00368 -0.00134 -0.01286 -0.00133 185 4YZ 0.00458 -0.01105 -0.01703 0.02151 0.00889 186 22 H 1S 0.00889 -0.02014 0.02514 0.01453 -0.07388 187 2S 0.00532 -0.01017 0.08189 0.02793 -0.15914 188 23 H 1S 0.01026 -0.02490 -0.06500 0.01386 0.02891 189 2S 0.00569 -0.01482 -0.11693 0.03137 0.07568 146 147 148 149 150 146 3S 0.75618 147 3PX 0.03228 0.26577 148 3PY 0.14005 0.03229 0.26979 149 3PZ 0.04140 -0.13779 0.03457 0.30851 150 4XX -0.00421 -0.00785 0.00286 0.00301 0.00104 151 4YY -0.01835 0.00029 -0.02560 -0.00326 -0.00033 152 4ZZ -0.00646 0.00401 0.00371 -0.00473 0.00002 153 4XY -0.00490 -0.01726 -0.00594 0.00506 0.00037 154 4XZ 0.00741 -0.00077 -0.00087 -0.00424 0.00009 155 4YZ -0.00413 0.00508 -0.00252 -0.01812 -0.00023 156 20 O 1S -0.01294 -0.00662 -0.00453 -0.01028 0.00031 157 2S 0.02675 0.01437 0.01241 0.02059 -0.00032 158 2PX 0.03678 0.00624 -0.00192 -0.00999 -0.00140 159 2PY -0.05941 0.00134 0.10449 0.00175 -0.00226 160 2PZ 0.07071 -0.00569 -0.01083 0.01675 -0.00269 161 3S 0.08394 0.02853 0.02903 0.05952 -0.00148 162 3PX 0.02853 0.00659 -0.00115 -0.00632 -0.00031 163 3PY -0.02905 0.00116 0.07828 0.00618 -0.00118 164 3PZ 0.05952 -0.00632 -0.00617 0.02064 -0.00184 165 4XX -0.00148 -0.00031 0.00118 -0.00183 0.00050 166 4YY -0.00514 -0.00009 -0.00014 -0.00021 -0.00026 167 4ZZ 0.00135 -0.00074 0.00094 -0.00229 -0.00004 168 4XY 0.00244 -0.00008 -0.00244 -0.00041 0.00010 169 4XZ -0.00058 -0.00070 0.00179 -0.00023 0.00005 170 4YZ 0.00257 0.00036 -0.00155 0.00015 0.00000 171 21 C 1S 0.02100 -0.00730 0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 -0.07588 0.01411 -0.00092 173 2PX -0.02476 -0.03747 0.08013 -0.01330 0.00985 174 2PY 0.03596 0.04931 -0.13393 0.06658 -0.00249 175 2PZ -0.02664 -0.01732 0.08590 -0.03963 0.00035 176 3S -0.13767 0.00867 -0.05610 -0.00201 0.00126 177 3PX 0.01708 0.00190 0.03031 -0.02003 0.00281 178 3PY -0.00630 0.02068 -0.00873 0.03358 -0.00039 179 3PZ 0.01928 -0.03708 0.03009 0.02611 0.00025 180 4XX -0.00775 -0.01644 -0.00130 0.00819 0.00094 181 4YY 0.02322 0.00749 0.00300 0.00989 -0.00058 182 4ZZ -0.00867 0.00797 -0.00068 -0.01913 -0.00039 183 4XY -0.00751 0.00701 0.01254 -0.01068 -0.00007 184 4XZ 0.00155 -0.00098 -0.00776 -0.00088 -0.00035 185 4YZ -0.00926 -0.01035 0.01360 0.00787 0.00048 186 22 H 1S -0.04561 0.02839 0.00976 -0.06367 -0.00188 187 2S -0.02896 0.07368 0.01834 -0.12025 -0.00272 188 23 H 1S -0.04015 -0.05426 0.00600 0.03094 0.00638 189 2S -0.01084 -0.08763 0.01561 0.06850 0.00588 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00023 0.00079 153 4XY 0.00030 -0.00034 0.00161 154 4XZ -0.00005 0.00011 0.00008 0.00045 155 4YZ 0.00015 0.00019 0.00006 0.00028 0.00151 156 20 O 1S 0.00035 -0.00024 0.00079 0.00022 0.00075 157 2S -0.00120 0.00068 -0.00193 -0.00068 -0.00177 158 2PX 0.00051 -0.00158 -0.00037 -0.00132 0.00020 159 2PY 0.00223 -0.00197 -0.00332 -0.00299 -0.00194 160 2PZ 0.00072 -0.00342 0.00069 -0.00072 -0.00060 161 3S -0.00513 0.00135 -0.00244 -0.00058 -0.00258 162 3PX -0.00009 -0.00074 0.00008 -0.00070 -0.00036 163 3PY 0.00014 -0.00094 -0.00244 -0.00179 -0.00155 164 3PZ -0.00021 -0.00230 0.00041 -0.00023 -0.00015 165 4XX -0.00026 -0.00004 -0.00010 0.00005 0.00000 166 4YY 0.00085 -0.00029 -0.00011 -0.00015 -0.00014 167 4ZZ -0.00029 0.00025 0.00002 0.00008 0.00004 168 4XY 0.00011 -0.00002 -0.00029 0.00001 -0.00012 169 4XZ -0.00015 0.00008 -0.00001 0.00004 0.00002 170 4YZ 0.00014 -0.00004 -0.00012 -0.00002 -0.00034 171 21 C 1S -0.00712 0.00033 0.00305 -0.00130 0.00368 172 2S 0.01322 -0.00064 -0.00578 0.00169 -0.00687 173 2PX -0.01104 -0.00019 -0.00350 0.00298 0.00514 174 2PY 0.01051 -0.00109 -0.00263 0.00092 -0.00522 175 2PZ -0.01121 0.00932 0.00410 0.00265 -0.00220 176 3S 0.00987 0.00118 -0.00446 0.00061 -0.00523 177 3PX -0.00395 -0.00003 -0.00213 0.00170 0.00267 178 3PY 0.00112 0.00049 -0.00188 -0.00024 -0.00254 179 3PZ -0.00408 0.00221 0.00299 0.00123 -0.00263 180 4XX -0.00003 -0.00048 0.00079 0.00011 -0.00001 181 4YY -0.00031 -0.00042 -0.00053 -0.00031 -0.00060 182 4ZZ 0.00013 0.00081 -0.00004 0.00027 0.00083 183 4XY -0.00082 0.00036 -0.00053 -0.00012 0.00065 184 4XZ 0.00098 -0.00037 0.00029 -0.00004 0.00020 185 4YZ -0.00102 0.00007 0.00044 -0.00032 -0.00038 186 22 H 1S 0.00010 0.00617 -0.00032 0.00215 -0.00169 187 2S -0.00145 0.00636 -0.00176 0.00178 0.00307 188 23 H 1S -0.00047 -0.00214 -0.00191 0.00194 -0.00018 189 2S -0.00281 -0.00286 0.00179 0.00098 -0.00080 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.17799 0.50359 158 2PX -0.01251 0.02850 0.64791 159 2PY 0.03973 -0.07464 -0.02587 0.66562 160 2PZ -0.00478 0.00376 -0.13783 -0.04101 0.71651 161 3S -0.24522 0.59250 0.04942 -0.21999 0.05274 162 3PX -0.00938 0.02093 0.40598 -0.03488 -0.15871 163 3PY 0.02573 -0.04922 -0.03537 0.42235 -0.03768 164 3PZ -0.00453 0.00464 -0.14600 -0.04619 0.46281 165 4XX -0.01520 -0.00285 -0.01349 -0.00530 0.00322 166 4YY -0.01267 -0.00833 0.00249 0.04105 -0.00244 167 4ZZ -0.01397 -0.00547 0.00533 -0.00589 -0.00731 168 4XY -0.00150 0.00344 0.02796 -0.00808 -0.00450 169 4XZ -0.00372 0.00792 -0.00237 0.00090 -0.00743 170 4YZ -0.00139 0.00292 -0.00402 -0.00308 0.02923 171 21 C 1S 0.00354 -0.00656 -0.02523 -0.05976 -0.02423 172 2S -0.00182 0.00256 0.05125 0.13128 0.04941 173 2PX 0.01529 -0.03726 -0.05311 -0.13977 -0.05329 174 2PY 0.02798 -0.06678 -0.12287 -0.21995 -0.13958 175 2PZ 0.01502 -0.03599 -0.05825 -0.14523 -0.05265 176 3S 0.02924 -0.07391 0.03114 0.09641 0.02271 177 3PX -0.00403 0.00862 0.00239 -0.05244 -0.04080 178 3PY 0.00234 -0.00203 -0.04748 -0.01936 -0.06256 179 3PZ -0.00333 0.00686 -0.06073 -0.05204 0.03540 180 4XX 0.00248 -0.00540 -0.02408 0.00102 0.00834 181 4YY -0.00615 0.01471 0.01377 -0.00405 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 0.00110 -0.02693 183 4XY -0.00391 0.00924 -0.00689 0.01985 0.01749 184 4XZ -0.00149 0.00368 -0.00134 0.01286 -0.00133 185 4YZ -0.00458 0.01106 0.01703 0.02151 -0.00887 186 22 H 1S 0.00889 -0.02014 0.02514 -0.01451 -0.07388 187 2S 0.00532 -0.01017 0.08189 -0.02789 -0.15915 188 23 H 1S 0.01026 -0.02490 -0.06499 -0.01387 0.02891 189 2S 0.00569 -0.01482 -0.11692 -0.03139 0.07567 161 162 163 164 165 161 3S 0.75617 162 3PX 0.03229 0.26577 163 3PY -0.14006 -0.03226 0.26980 164 3PZ 0.04137 -0.13780 -0.03458 0.30850 165 4XX -0.00421 -0.00785 -0.00286 0.00301 0.00104 166 4YY -0.01836 0.00029 0.02560 -0.00326 -0.00033 167 4ZZ -0.00646 0.00401 -0.00371 -0.00472 0.00002 168 4XY 0.00490 0.01726 -0.00594 -0.00506 -0.00037 169 4XZ 0.00741 -0.00077 0.00087 -0.00424 0.00009 170 4YZ 0.00413 -0.00508 -0.00252 0.01812 0.00023 171 21 C 1S 0.02100 -0.00730 -0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 0.07588 0.01412 -0.00092 173 2PX -0.02477 -0.03747 -0.08012 -0.01332 0.00985 174 2PY -0.03596 -0.04930 -0.13390 -0.06660 0.00249 175 2PZ -0.02665 -0.01733 -0.08592 -0.03966 0.00035 176 3S -0.13767 0.00867 0.05610 -0.00200 0.00126 177 3PX 0.01708 0.00190 -0.03031 -0.02003 0.00281 178 3PY 0.00629 -0.02067 -0.00871 -0.03359 0.00039 179 3PZ 0.01928 -0.03708 -0.03010 0.02610 0.00025 180 4XX -0.00775 -0.01644 0.00129 0.00819 0.00094 181 4YY 0.02322 0.00749 -0.00301 0.00990 -0.00058 182 4ZZ -0.00867 0.00798 0.00069 -0.01914 -0.00039 183 4XY 0.00751 -0.00701 0.01253 0.01068 0.00007 184 4XZ 0.00155 -0.00098 0.00776 -0.00087 -0.00035 185 4YZ 0.00927 0.01035 0.01360 -0.00786 -0.00048 186 22 H 1S -0.04561 0.02839 -0.00974 -0.06367 -0.00188 187 2S -0.02896 0.07368 -0.01832 -0.12025 -0.00272 188 23 H 1S -0.04016 -0.05426 -0.00600 0.03094 0.00638 189 2S -0.01085 -0.08763 -0.01562 0.06849 0.00588 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00023 0.00079 168 4XY -0.00030 0.00034 0.00161 169 4XZ -0.00005 0.00011 -0.00008 0.00045 170 4YZ -0.00015 -0.00019 0.00006 -0.00028 0.00151 171 21 C 1S -0.00712 0.00033 -0.00305 -0.00130 -0.00368 172 2S 0.01321 -0.00064 0.00577 0.00169 0.00688 173 2PX -0.01103 -0.00019 0.00350 0.00298 -0.00514 174 2PY -0.01050 0.00109 -0.00262 -0.00092 -0.00522 175 2PZ -0.01121 0.00932 -0.00410 0.00265 0.00219 176 3S 0.00987 0.00118 0.00446 0.00062 0.00523 177 3PX -0.00395 -0.00003 0.00213 0.00170 -0.00267 178 3PY -0.00111 -0.00049 -0.00188 0.00024 -0.00254 179 3PZ -0.00408 0.00221 -0.00299 0.00123 0.00263 180 4XX -0.00003 -0.00048 -0.00079 0.00011 0.00001 181 4YY -0.00031 -0.00042 0.00053 -0.00031 0.00060 182 4ZZ 0.00013 0.00081 0.00004 0.00027 -0.00083 183 4XY 0.00082 -0.00036 -0.00053 0.00012 0.00065 184 4XZ 0.00098 -0.00037 -0.00029 -0.00004 -0.00020 185 4YZ 0.00102 -0.00007 0.00044 0.00032 -0.00038 186 22 H 1S 0.00010 0.00617 0.00032 0.00215 0.00169 187 2S -0.00145 0.00636 0.00176 0.00178 -0.00307 188 23 H 1S -0.00047 -0.00214 0.00191 0.00194 0.00018 189 2S -0.00281 -0.00286 -0.00179 0.00098 0.00080 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.06512 0.34291 173 2PX -0.01454 0.02587 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ -0.01514 0.02464 -0.04321 -0.00002 0.42489 176 3S -0.14988 0.26010 0.04457 -0.00001 0.05594 177 3PX -0.00856 0.01867 0.15540 0.00000 -0.01404 178 3PY 0.00000 0.00000 0.00000 0.07096 -0.00001 179 3PZ -0.01236 0.02304 -0.00828 -0.00001 0.14520 180 4XX -0.01782 0.00026 0.02406 0.00000 -0.00911 181 4YY -0.01312 -0.01025 -0.01562 0.00001 -0.01616 182 4ZZ -0.01764 -0.00043 -0.01021 -0.00001 0.02326 183 4XY 0.00000 0.00000 0.00000 -0.02088 0.00000 184 4XZ 0.00060 -0.00098 -0.01141 0.00000 -0.01234 185 4YZ 0.00000 0.00000 0.00000 -0.02050 -0.00001 186 22 H 1S -0.05992 0.12294 -0.07215 -0.00003 0.26774 187 2S -0.01152 0.03387 -0.08278 -0.00002 0.21789 188 23 H 1S -0.05970 0.12411 0.27098 0.00001 -0.06519 189 2S -0.01231 0.03559 0.21705 0.00001 -0.07289 176 177 178 179 180 176 3S 0.23348 177 3PX 0.01605 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.02153 -0.00376 0.00000 0.06494 180 4XX 0.00239 0.00681 0.00000 0.00048 0.00335 181 4YY -0.01289 -0.00513 0.00000 -0.00463 -0.00124 182 4ZZ 0.00319 -0.00204 0.00000 0.00357 -0.00166 183 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 184 4XZ -0.00369 -0.00378 0.00000 -0.00400 -0.00011 185 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 186 22 H 1S 0.11640 -0.01755 -0.00001 0.08283 -0.01122 187 2S 0.04307 -0.01694 -0.00001 0.04489 -0.01622 188 23 H 1S 0.10660 0.09600 0.00000 -0.00315 0.02033 189 2S 0.03009 0.06961 0.00000 0.00210 0.02111 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00138 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00051 -0.00014 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00102 0.00000 0.00274 186 22 H 1S -0.01262 0.02042 0.00000 -0.00575 0.00000 187 2S -0.00903 0.02417 0.00000 -0.00384 0.00000 188 23 H 1S -0.01191 -0.01176 0.00000 -0.00523 0.00000 189 2S -0.00689 -0.01530 0.00000 -0.00337 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.18438 0.19877 188 23 H 1S -0.04299 -0.08902 0.22350 189 2S -0.08219 -0.12033 0.17399 0.16573 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.01361 0.32496 3 2PX 0.00000 0.00000 0.36896 4 2PY 0.00000 0.00000 0.00000 0.41335 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39022 6 3S -0.02960 0.20116 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07886 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09567 10 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00219 0.00000 0.00000 0.00000 12 4ZZ -0.00127 -0.00380 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 -0.00143 -0.00062 -0.00090 17 2S -0.00054 0.01134 0.02093 0.00936 0.01262 18 2PX -0.00132 0.02021 -0.00057 0.01792 0.03914 19 2PY -0.00067 0.00937 0.01826 -0.00036 0.00746 20 2PZ -0.00092 0.01358 0.03416 0.00933 0.00059 21 3S -0.00055 0.01143 0.02145 0.00591 0.01306 22 3PX -0.00102 0.01276 0.00242 0.00817 0.02060 23 3PY -0.00059 0.00676 0.00702 -0.00073 0.00274 24 3PZ -0.00032 0.00386 0.01528 0.00376 0.00259 25 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 26 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 27 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 28 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 29 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 30 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00001 -0.00030 -0.00005 33 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 34 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 35 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 36 3S 0.00004 -0.00122 -0.00102 -0.00147 -0.00108 37 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 38 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 39 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00970 0.00000 0.04008 0.00000 48 2PX 0.00000 0.00000 0.01116 0.00000 0.00000 49 2PY -0.00258 0.04008 0.00000 0.09681 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00839 51 3S -0.00027 0.01148 0.00000 0.03098 0.00000 52 3PX 0.00000 0.00000 0.01910 0.00000 0.00000 53 3PY -0.00172 0.02369 0.00000 0.01764 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01655 55 4XX 0.00000 -0.00042 0.00000 -0.00106 0.00000 56 4YY -0.00026 0.00362 0.00000 0.00223 0.00000 57 4ZZ 0.00000 -0.00047 0.00000 -0.00112 0.00000 58 4XY 0.00000 0.00000 0.00201 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 0.00210 61 5 H 1S -0.00198 0.03084 0.02437 0.02405 0.04947 62 2S -0.00120 0.01190 0.01602 0.01555 0.03425 63 6 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 64 2S 0.00019 -0.00265 -0.00091 -0.00840 -0.00152 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 67 2PX 0.00000 -0.00002 -0.00008 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 -0.00022 -0.00141 0.00000 -0.00006 71 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 72 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 74 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 81 2S 0.00000 -0.00003 -0.00048 0.00002 -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 0.00000 84 2PX 0.00000 0.00000 -0.00003 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 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 88 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 89 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 90 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 0.00011 0.00000 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00051 0.00001 101 12 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 102 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 108 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 109 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 110 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 111 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 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 0.00001 0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 124 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 127 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 128 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 129 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 130 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 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 0.00015 -0.00001 0.00002 0.00041 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 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 0.00001 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 0.00000 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 6 7 8 9 10 6 3S 0.25008 7 3PX 0.00000 0.11998 8 3PY 0.00000 0.00000 0.06236 9 3PZ 0.00000 0.00000 0.00000 0.09329 10 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 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 0.00070 -0.00061 -0.00036 0.00035 -0.00003 17 2S 0.00574 0.01223 0.00249 0.00196 0.00050 18 2PX 0.00749 0.00367 0.01210 0.01594 -0.00076 19 2PY 0.01238 0.00805 0.00131 0.00065 0.00066 20 2PZ 0.00721 0.01436 0.00369 0.00349 0.00099 21 3S -0.01474 0.01146 0.00031 0.00070 0.00113 22 3PX -0.00313 0.01823 0.01058 0.01516 -0.00122 23 3PY 0.00541 0.00359 0.00090 -0.00047 0.00038 24 3PZ 0.00232 0.01266 -0.00004 0.01140 0.00142 25 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 26 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 27 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 28 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 29 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 30 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 31 3 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 32 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 33 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 34 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 35 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 36 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 37 3PX 0.00466 -0.00292 0.00394 -0.00051 0.00010 38 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 39 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 40 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 41 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 42 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 43 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 44 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S -0.00027 0.00000 -0.00172 0.00000 0.00000 47 2S 0.01148 0.00000 0.02369 0.00000 -0.00042 48 2PX 0.00000 0.01910 0.00000 0.00000 0.00000 49 2PY 0.03098 0.00000 0.01764 0.00000 -0.00106 50 2PZ 0.00000 0.00000 0.00000 0.01655 0.00000 51 3S -0.00963 0.00000 0.00844 0.00000 -0.00148 52 3PX 0.00000 0.02601 0.00000 0.00000 0.00000 53 3PY 0.00844 0.00000 0.00146 0.00000 -0.00163 54 3PZ 0.00000 0.00000 0.00000 0.02466 0.00000 55 4XX -0.00148 0.00000 -0.00163 0.00000 0.00001 56 4YY 0.00401 0.00000 0.00113 0.00000 -0.00004 57 4ZZ -0.00135 0.00000 -0.00110 0.00000 0.00001 58 4XY 0.00000 0.00097 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 0.00084 0.00000 61 5 H 1S 0.04347 0.00828 0.01000 0.02191 -0.00039 62 2S 0.03825 0.00517 0.00740 0.02134 0.00026 63 6 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 64 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 65 7 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 66 2S -0.00029 -0.00143 0.00000 -0.00004 0.00000 67 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 68 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 69 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 70 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 71 3PX 0.00035 -0.00257 0.00001 -0.00020 0.00034 72 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 73 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 74 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 75 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 76 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 81 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 82 9 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 84 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 85 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 86 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 87 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 88 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 89 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 90 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 91 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 98 2S 0.00017 0.00120 0.00023 0.00028 0.00000 99 11 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 100 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 101 12 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 102 2S -0.01535 -0.00581 -0.00203 -0.00017 -0.00026 103 13 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 104 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 105 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 106 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 107 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 108 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 109 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 110 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 111 3PZ -0.00522 -0.00028 -0.00249 -0.00211 0.00001 112 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 113 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 114 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 115 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 117 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 119 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 120 15 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 121 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 122 16 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 123 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 124 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 125 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 126 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 127 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 128 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 129 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 130 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 131 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 132 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 133 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 138 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 139 18 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 140 2S -0.00081 0.00059 -0.00011 -0.00405 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 0.00001 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 0.00002 0.00006 0.00001 0.00000 0.00000 147 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 148 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00004 0.00000 -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 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00024 0.00001 -0.00003 0.00000 162 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 163 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 164 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00006 0.00089 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 17 2S -0.00046 0.00001 0.00083 0.00096 0.00068 18 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 19 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 20 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 21 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 22 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 23 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 24 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 25 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 26 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 27 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 28 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 29 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 30 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 36 3S 0.00009 0.00005 0.00014 0.00000 0.00009 37 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 38 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 39 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00362 -0.00047 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00201 0.00000 0.00000 49 2PY 0.00223 -0.00112 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00210 51 3S 0.00401 -0.00135 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 53 3PY 0.00113 -0.00110 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 55 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 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 -0.00022 61 5 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 62 2S -0.00135 0.00254 0.00027 0.00030 0.00052 63 6 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 64 2S -0.00017 0.00014 0.00012 0.00000 0.00026 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 0.00000 0.00000 71 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 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 0.00000 -0.00001 -0.00004 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 111 3PZ -0.00002 0.00003 -0.00003 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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 127 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 128 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 130 3PZ -0.00015 0.00050 -0.00001 0.00018 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 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 -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 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.01344 0.32633 18 2PX 0.00000 0.00000 0.35439 19 2PY 0.00000 0.00000 0.00000 0.41151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 21 3S -0.03645 0.23612 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 25 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 26 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 48 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 49 2PY 0.00000 -0.00030 -0.00025 -0.00053 -0.00010 50 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 51 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 52 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 53 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 54 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 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 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 62 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00023 0.00019 0.00011 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 67 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 68 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 69 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 70 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 71 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 72 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 73 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 74 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 81 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 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 -0.00020 -0.00015 -0.00051 0.00013 88 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 89 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 90 3PZ 0.00000 -0.00022 -0.00033 -0.00015 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 0.00003 0.00003 0.00003 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 0.03098 0.00105 0.09692 0.00070 102 2S -0.00121 0.01237 0.00024 0.06457 0.00049 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 107 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 108 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 109 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 110 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 111 3PZ 0.00000 -0.00047 -0.00018 -0.00024 -0.00028 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00011 0.00015 0.00006 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00001 0.00010 0.00023 122 16 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 123 2S -0.00020 0.00510 0.00225 0.00423 0.01884 124 2PX -0.00009 0.00177 0.00002 0.00094 0.00649 125 2PY -0.00019 0.00371 0.00070 -0.00061 0.01257 126 2PZ -0.00117 0.02397 0.00790 0.01389 0.04482 127 3S 0.00013 0.00692 0.00564 0.00981 0.01743 128 3PX -0.00008 0.00180 -0.00001 0.00069 0.00365 129 3PY -0.00024 0.00226 0.00058 0.00034 0.00759 130 3PZ -0.00127 0.01980 0.00425 0.00821 0.01549 131 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 132 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 133 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 134 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 135 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 136 4YZ -0.00005 0.00082 0.00023 0.00005 0.00129 137 17 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 138 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 139 18 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 140 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 162 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.30059 22 3PX 0.00000 0.12488 23 3PY 0.00000 0.00000 0.05321 24 3PZ 0.00000 0.00000 0.00000 0.09658 25 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 32 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 37 3PX 0.00000 -0.00748 0.00000 0.00000 0.00000 38 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 47 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 48 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 49 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 50 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 51 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 52 3PX -0.00090 -0.00293 0.00027 -0.00242 -0.00013 53 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 54 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 55 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 56 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 57 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 58 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 61 5 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 62 2S -0.01509 -0.01064 -0.00027 -0.00393 0.00015 63 6 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 64 2S 0.00169 0.00167 0.00108 0.00063 0.00000 65 7 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 66 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 67 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 68 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 69 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 70 3S 0.00126 0.00244 0.00172 0.00107 0.00037 71 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 72 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 73 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 74 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 75 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 76 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 77 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 78 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 79 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 80 8 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 81 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 84 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 85 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 86 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 87 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 88 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 89 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 90 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 91 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 92 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 93 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 101 12 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 102 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 103 13 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 104 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 105 2PX -0.00011 -0.00004 0.00000 0.00005 0.00000 106 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 107 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 108 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 109 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 110 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 111 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 112 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 113 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 114 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 115 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 116 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 117 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 118 14 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 119 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 120 15 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 121 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 122 16 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 123 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 124 2PX 0.00233 0.00002 0.00013 0.00152 0.00003 125 2PY 0.00318 0.00032 -0.00170 0.00723 -0.00003 126 2PZ 0.02221 0.00380 0.00268 0.01200 -0.00056 127 3S 0.00013 0.00758 0.00649 -0.00033 -0.00076 128 3PX 0.00180 -0.00075 -0.00003 0.00123 -0.00020 129 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 130 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 131 4XX -0.00096 -0.00026 0.00001 0.00004 0.00002 132 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 133 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 134 4XY 0.00004 0.00005 0.00001 0.00003 0.00000 135 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 136 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 137 17 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 138 2S -0.01153 -0.01243 -0.00013 0.00542 0.00057 139 18 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 140 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 147 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 148 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 149 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 158 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 159 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 161 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 162 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 163 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 164 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 165 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 187 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00024 0.00145 28 4XY 0.00000 0.00000 0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00069 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00001 0.00000 0.00001 48 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 49 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 52 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 53 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 54 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 62 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00002 0.00000 67 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 70 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 71 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 72 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 73 3PZ -0.00007 -0.00001 0.00005 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 -0.00002 0.00003 0.00000 0.00002 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 -0.00002 0.00000 0.00001 0.00000 88 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 89 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 90 3PZ -0.00001 -0.00002 0.00000 0.00000 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 0.00754 -0.00119 0.00009 0.00001 0.00008 102 2S 0.00684 -0.00308 0.00002 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 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 109 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 110 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 111 3PZ 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 122 16 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 123 2S -0.00028 0.00173 0.00008 0.00027 0.00071 124 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 125 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 126 2PZ -0.00047 -0.00015 0.00023 0.00037 0.00127 127 3S -0.00147 0.00324 0.00007 0.00015 0.00037 128 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 129 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 130 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 131 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 132 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 133 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 136 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 138 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 139 18 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 140 2S -0.00012 0.00070 0.00000 0.00008 -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 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.01344 0.32633 33 2PX 0.00000 0.00000 0.35439 34 2PY 0.00000 0.00000 0.00000 0.41151 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 36 3S -0.03645 0.23613 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 47 2S -0.00058 0.01134 0.02022 0.00936 0.01358 48 2PX -0.00143 0.02093 -0.00057 0.01826 0.03418 49 2PY -0.00062 0.00935 0.01791 -0.00036 0.00933 50 2PZ -0.00090 0.01263 0.03916 0.00745 0.00059 51 3S 0.00070 0.00574 0.00750 0.01237 0.00722 52 3PX -0.00061 0.01224 0.00366 0.00805 0.01437 53 3PY -0.00036 0.00249 0.01210 0.00132 0.00369 54 3PZ 0.00035 0.00196 0.01595 0.00065 0.00349 55 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 56 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 57 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 58 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 59 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 60 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00023 0.00019 0.00011 63 6 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 64 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 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 -0.00020 -0.00015 -0.00051 0.00013 71 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 72 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 73 3PZ 0.00000 -0.00022 -0.00033 -0.00015 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 0.00003 0.00003 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 84 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 85 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 86 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 87 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 88 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 89 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 90 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 91 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 98 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 99 11 H 1S -0.00196 0.03098 0.00105 0.09692 0.00069 100 2S -0.00121 0.01237 0.00024 0.06457 0.00048 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 -0.00019 -0.00012 -0.00024 -0.00095 104 2S -0.00020 0.00510 0.00225 0.00424 0.01884 105 2PX -0.00009 0.00177 0.00002 0.00094 0.00648 106 2PY -0.00019 0.00372 0.00070 -0.00061 0.01258 107 2PZ -0.00117 0.02397 0.00790 0.01391 0.04482 108 3S 0.00013 0.00692 0.00564 0.00982 0.01743 109 3PX -0.00008 0.00179 0.00000 0.00068 0.00365 110 3PY -0.00024 0.00226 0.00058 0.00034 0.00760 111 3PZ -0.00127 0.01980 0.00425 0.00822 0.01548 112 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 113 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 114 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 115 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 116 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 117 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 118 14 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 119 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 120 15 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 121 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 126 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 127 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 128 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 129 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 130 3PZ 0.00000 -0.00047 -0.00018 -0.00023 -0.00028 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00002 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00009 0.00011 0.00015 0.00006 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00001 0.00010 0.00023 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 147 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.30063 37 3PX 0.00000 0.12487 38 3PY 0.00000 0.00000 0.05321 39 3PZ 0.00000 0.00000 0.00000 0.09658 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 47 2S 0.01143 0.01277 0.00675 0.00387 0.00057 48 2PX 0.02146 0.00242 0.00702 0.01528 -0.00099 49 2PY 0.00590 0.00816 -0.00073 0.00376 0.00080 50 2PZ 0.01306 0.02061 0.00274 0.00259 0.00133 51 3S -0.01475 -0.00312 0.00540 0.00232 0.00123 52 3PX 0.01146 0.01823 0.00359 0.01266 -0.00161 53 3PY 0.00031 0.01057 0.00090 -0.00004 0.00080 54 3PZ 0.00069 0.01516 -0.00047 0.01140 0.00174 55 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 56 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 57 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 58 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 59 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 60 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 61 5 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 62 2S 0.00169 0.00167 0.00108 0.00063 0.00000 63 6 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 64 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 67 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 68 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 69 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 70 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 71 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 72 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 73 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 74 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 75 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 76 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 82 9 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 83 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 84 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 85 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 86 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 87 3S 0.00126 0.00244 0.00172 0.00107 0.00037 88 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 89 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 90 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 91 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 92 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 93 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 94 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 95 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 96 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 97 10 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 98 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 99 11 H 1S 0.04240 0.00025 0.04297 0.00017 -0.00103 100 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 103 13 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 104 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 105 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 106 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 107 2PZ 0.02221 0.00379 0.00268 0.01200 -0.00056 108 3S 0.00013 0.00757 0.00649 -0.00033 -0.00076 109 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 110 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 111 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 112 4XX -0.00096 -0.00026 0.00001 0.00003 0.00002 113 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 114 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 115 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 116 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 117 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 118 14 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 119 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 120 15 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 121 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 122 16 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 123 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 124 2PX -0.00011 -0.00004 0.00000 0.00006 0.00000 125 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 126 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 127 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 128 3PX -0.00033 0.00051 -0.00014 0.00022 0.00000 129 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 130 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 131 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 132 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 133 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 134 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 135 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 136 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 137 17 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 138 2S 0.00041 0.00089 -0.00025 -0.00010 0.00000 139 18 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 140 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 143 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 144 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 145 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 146 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 147 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 148 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 149 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 150 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 151 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 162 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 163 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 187 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 47 2S -0.00045 -0.00019 0.00083 0.00116 0.00065 48 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 49 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 50 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 51 3S -0.00158 0.00062 0.00021 0.00039 0.00020 52 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 53 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 54 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 55 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 56 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 57 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 58 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 59 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 60 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 64 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 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 -0.00002 0.00000 0.00001 0.00000 71 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 72 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00001 -0.00002 0.00000 0.00000 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 0.00002 0.00000 84 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 87 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 88 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 89 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 90 3PZ -0.00007 -0.00001 0.00005 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 -0.00002 0.00003 0.00000 0.00002 0.00000 99 11 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 100 2S 0.00684 -0.00308 0.00002 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 -0.00008 0.00000 -0.00002 -0.00004 104 2S -0.00028 0.00173 0.00008 0.00027 0.00071 105 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 106 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 107 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 108 3S -0.00147 0.00324 0.00007 0.00015 0.00038 109 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 110 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 111 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 112 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 114 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 117 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 119 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 120 15 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 121 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 128 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 129 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 130 3PZ 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 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 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.01361 0.32496 48 2PX 0.00000 0.00000 0.36897 49 2PY 0.00000 0.00000 0.00000 0.41335 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 51 3S -0.02961 0.20116 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 55 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00127 -0.00380 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 -0.00007 -0.00057 -0.00007 62 2S 0.00019 -0.00265 -0.00091 -0.00839 -0.00152 63 6 H 1S -0.00198 0.03084 0.02436 0.02407 0.04947 64 2S -0.00120 0.01190 0.01601 0.01556 0.03424 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 -0.00003 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 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 71 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 72 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 73 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 0.00011 0.00000 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 84 2PX 0.00000 -0.00002 -0.00008 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 -0.00022 -0.00141 0.00000 -0.00006 88 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 89 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 91 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 99 11 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 100 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00051 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 105 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 108 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 109 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 110 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 111 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 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 0.00015 -0.00001 0.00002 0.00041 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 126 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 127 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 128 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 129 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 130 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.25010 52 3PX 0.00000 0.11999 53 3PY 0.00000 0.00000 0.06237 54 3PZ 0.00000 0.00000 0.00000 0.09330 55 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 56 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 57 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 62 2S -0.01700 0.00059 -0.01421 -0.00033 0.00011 63 6 H 1S 0.04347 0.00828 0.01001 0.02191 -0.00039 64 2S 0.03825 0.00516 0.00740 0.02134 0.00026 65 7 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 67 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 68 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 69 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 70 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 71 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 72 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 73 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 74 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 75 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 81 2S 0.00017 0.00120 0.00023 0.00028 0.00000 82 9 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 83 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 84 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 85 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 86 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 87 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 88 3PX 0.00035 -0.00258 0.00001 -0.00020 0.00034 89 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 90 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 91 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 92 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 93 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 95 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 98 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 99 11 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 100 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00026 101 12 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 102 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 103 13 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 104 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 105 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 106 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 107 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 108 3S 0.00248 0.00384 -0.00018 -0.00950 0.00010 109 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 110 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 111 3PZ 0.00151 -0.00198 -0.00016 0.00127 0.00004 112 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 113 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 114 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 119 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 120 15 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 121 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 122 16 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 123 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 124 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 125 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 126 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 127 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 128 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 129 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 130 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 131 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 132 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 133 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 134 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 136 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 138 2S 0.00036 0.00036 0.00040 -0.00010 0.00000 139 18 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 140 2S 0.00052 -0.00015 -0.00030 0.00142 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 0.00000 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 0.00024 0.00001 -0.00003 0.00000 147 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 148 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 149 3PZ -0.00003 -0.00005 0.00000 0.00003 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 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00002 0.00006 0.00001 0.00000 0.00000 162 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 163 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 164 3PZ 0.00000 -0.00004 0.00000 -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 -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00006 0.00089 58 4XY 0.00000 0.00000 0.00095 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 62 2S -0.00017 0.00014 0.00012 0.00000 0.00026 63 6 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 64 2S -0.00135 0.00254 0.00027 0.00030 0.00052 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 0.00000 0.00000 -0.00001 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 88 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 99 11 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 100 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00002 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 108 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 109 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 110 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 111 3PZ -0.00015 0.00050 -0.00001 0.00018 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 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00004 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 130 3PZ -0.00002 0.00003 -0.00003 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 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.11783 0.17164 63 6 H 1S -0.00001 -0.00093 0.21693 64 2S -0.00093 -0.00553 0.11783 0.17164 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05255 66 2S 0.00000 0.00000 0.00000 0.00000 -0.01389 67 2PX 0.00000 0.00009 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00001 0.00027 0.00000 -0.00007 -0.03170 71 3PX 0.00001 0.00048 0.00000 -0.00003 0.00000 72 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00002 -0.00021 0.00000 0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00093 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00124 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 -0.00236 81 2S 0.00003 0.00027 0.00000 0.00002 -0.00192 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00065 84 2PX 0.00000 -0.00001 0.00000 0.00009 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 -0.00287 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00007 0.00001 0.00027 0.00011 88 3PX 0.00000 -0.00003 0.00001 0.00048 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00001 -0.00013 90 3PZ 0.00000 0.00004 -0.00002 -0.00021 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 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 0.00003 0.00027 0.00024 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.00000 100 2S 0.00000 -0.00014 -0.00105 -0.00589 0.00000 101 12 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00589 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 0.00009 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00033 0.00000 108 3S 0.00000 -0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00005 0.00002 0.00048 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00008 0.00020 0.00283 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00019 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00005 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 0.00009 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 -0.00001 0.00000 128 3PX 0.00002 0.00048 0.00000 -0.00005 0.00002 129 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 130 3PZ 0.00020 0.00283 0.00000 -0.00008 0.00002 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 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 -0.00019 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 161 3S 0.00000 0.00000 0.00000 0.00000 0.00061 162 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00226 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00071 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00096 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00009 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 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 66 67 68 69 70 66 2S 0.33288 67 2PX 0.00000 0.34621 68 2PY 0.00000 0.00000 0.43070 69 2PZ 0.00000 0.00000 0.00000 0.37882 70 3S 0.22132 0.00000 0.00000 0.00000 0.30237 71 3PX 0.00000 0.09508 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07004 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09297 0.00000 74 4XX -0.00929 0.00000 0.00000 0.00000 -0.00699 75 4YY -0.00072 0.00000 0.00000 0.00000 -0.00002 76 4ZZ -0.00291 0.00000 0.00000 0.00000 -0.00197 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 0.03823 0.00581 0.03853 0.05489 0.05282 81 2S 0.02241 0.00247 0.02221 0.03133 0.03771 82 9 C 1S -0.00065 0.00000 -0.00286 0.00000 0.00011 83 2S 0.01384 0.00000 0.04297 0.00000 0.00956 84 2PX 0.00000 0.01640 0.00000 0.00000 0.00000 85 2PY 0.04297 0.00000 0.10300 0.00000 0.03203 86 2PZ 0.00000 0.00000 0.00000 0.01211 0.00000 87 3S 0.00956 0.00000 0.03203 0.00000 -0.01174 88 3PX 0.00000 0.02166 0.00000 0.00000 0.00000 89 3PY 0.01038 0.00000 0.01886 0.00000 -0.00774 90 3PZ 0.00000 0.00000 0.00000 0.01873 0.00000 91 4XX -0.00061 0.00000 -0.00167 0.00000 -0.00101 92 4YY 0.00367 0.00000 0.00315 0.00000 0.00361 93 4ZZ -0.00064 0.00000 -0.00128 0.00000 -0.00207 94 4XY 0.00000 0.00205 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 0.00234 0.00000 97 10 H 1S -0.00020 -0.00001 -0.00045 0.00000 -0.00418 98 2S -0.00382 -0.00027 -0.00595 -0.00030 -0.01561 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00001 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00055 102 2S -0.00009 -0.00061 -0.00045 -0.00017 -0.00322 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 108 3S -0.00007 -0.00023 -0.00005 -0.00031 -0.00190 109 3PX 0.00001 0.00009 -0.00002 0.00010 0.00017 110 3PY 0.00001 -0.00007 0.00001 -0.00016 -0.00011 111 3PZ -0.00004 -0.00029 0.00000 -0.00029 -0.00170 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 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 -0.00001 0.00004 -0.00001 0.00028 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00012 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 124 2PX -0.00001 -0.00001 0.00000 -0.00002 -0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ -0.00001 -0.00003 0.00000 -0.00004 0.00044 127 3S -0.00015 -0.00017 0.00000 -0.00002 0.00071 128 3PX -0.00016 -0.00018 -0.00001 0.00018 -0.00008 129 3PY 0.00000 0.00001 0.00003 0.00002 0.00000 130 3PZ -0.00035 -0.00008 0.00000 -0.00037 0.00096 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00007 138 2S -0.00017 -0.00012 -0.00003 -0.00126 -0.00144 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00005 0.00000 0.00007 0.00004 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00175 143 2PX -0.00005 0.00010 -0.00012 -0.00007 -0.00098 144 2PY -0.00016 -0.00010 -0.00034 -0.00004 -0.00391 145 2PZ 0.00000 -0.00008 -0.00014 0.00002 0.00032 146 3S -0.00015 -0.00043 0.00138 -0.00129 0.01002 147 3PX -0.00104 0.00070 -0.00111 -0.00130 -0.00459 148 3PY -0.00329 -0.00122 -0.00346 -0.00068 -0.01561 149 3PZ 0.00015 -0.00130 -0.00196 -0.00024 0.00201 150 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00008 151 4YY -0.00003 -0.00001 -0.00005 0.00001 -0.00056 152 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 153 4XY 0.00002 0.00002 0.00012 -0.00001 -0.00004 154 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00007 0.00000 0.00002 156 20 O 1S -0.00006 -0.00048 -0.00006 -0.00028 0.00128 157 2S 0.00104 0.00849 0.00171 0.00516 -0.01942 158 2PX 0.01219 0.01590 0.00661 0.01963 0.00361 159 2PY 0.00218 0.00602 -0.00067 0.00301 0.00274 160 2PZ 0.00477 0.01887 0.00318 0.00253 0.00548 161 3S -0.00734 0.01469 -0.00371 0.00746 -0.06778 162 3PX 0.02342 0.01029 0.00756 0.02076 0.00144 163 3PY 0.00626 0.00942 -0.00375 0.00481 0.00726 164 3PZ 0.00742 0.01888 0.00399 -0.00207 0.01220 165 4XX 0.00127 -0.00098 0.00104 0.00161 0.00209 166 4YY 0.00012 0.00061 0.00000 0.00028 0.00064 167 4ZZ 0.00009 0.00030 0.00043 -0.00046 0.00073 168 4XY 0.00088 0.00084 0.00020 0.00115 0.00019 169 4XZ 0.00130 0.00070 0.00034 -0.00008 0.00037 170 4YZ 0.00036 0.00123 0.00018 0.00005 0.00012 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 172 2S -0.00016 -0.00030 -0.00018 -0.00012 -0.00090 173 2PX -0.00038 -0.00036 -0.00014 -0.00041 -0.00264 174 2PY -0.00003 -0.00032 0.00000 -0.00029 0.00040 175 2PZ -0.00024 -0.00061 -0.00016 -0.00003 -0.00187 176 3S -0.00098 -0.00291 -0.00149 -0.00044 0.00149 177 3PX -0.00204 -0.00095 -0.00093 -0.00124 -0.00468 178 3PY -0.00026 -0.00173 -0.00001 -0.00153 0.00071 179 3PZ -0.00154 -0.00361 -0.00101 0.00036 -0.00045 180 4XX 0.00004 0.00011 -0.00001 0.00010 0.00003 181 4YY -0.00002 -0.00006 0.00000 -0.00004 -0.00023 182 4ZZ 0.00001 0.00007 -0.00001 0.00003 0.00025 183 4XY 0.00002 0.00000 0.00000 0.00004 0.00002 184 4XZ 0.00001 0.00009 0.00000 0.00004 -0.00010 185 4YZ 0.00000 0.00004 0.00000 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 187 2S 0.00009 -0.00002 -0.00002 0.00051 0.00239 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 189 2S 0.00017 0.00068 0.00002 0.00003 -0.00031 71 72 73 74 75 71 3PX 0.10752 72 3PY 0.00000 0.05313 73 3PZ 0.00000 0.00000 0.09326 74 4XX 0.00000 0.00000 0.00000 0.00284 75 4YY 0.00000 0.00000 0.00000 -0.00027 0.00124 76 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00008 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 0.00177 0.01252 0.02525 -0.00145 -0.00033 81 2S -0.00039 0.01031 0.02356 -0.00256 -0.00044 82 9 C 1S 0.00000 -0.00013 0.00000 0.00000 -0.00027 83 2S 0.00000 0.01037 0.00000 -0.00061 0.00367 84 2PX 0.02166 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01886 0.00000 -0.00167 0.00315 86 2PZ 0.00000 0.00000 0.01873 0.00000 0.00000 87 3S 0.00000 -0.00774 0.00000 -0.00101 0.00361 88 3PX 0.02494 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00238 0.00000 -0.00166 0.00143 90 3PZ 0.00000 0.00000 0.02710 0.00000 0.00000 91 4XX 0.00000 -0.00166 0.00000 0.00004 -0.00005 92 4YY 0.00000 0.00143 0.00000 -0.00005 -0.00005 93 4ZZ 0.00000 -0.00096 0.00000 0.00000 -0.00004 94 4XY 0.00113 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 0.00113 0.00000 0.00000 97 10 H 1S 0.00003 -0.00397 -0.00012 0.00000 0.00001 98 2S -0.00006 -0.00811 0.00007 0.00023 -0.00027 99 11 H 1S -0.00001 0.00003 0.00000 0.00000 0.00000 100 2S 0.00008 0.00046 0.00007 0.00000 0.00000 101 12 H 1S -0.00060 0.00020 -0.00018 0.00000 0.00000 102 2S -0.00284 0.00072 -0.00110 -0.00002 0.00005 103 13 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 104 2S -0.00011 -0.00002 -0.00033 0.00000 0.00000 105 2PX 0.00007 -0.00009 0.00003 0.00000 0.00000 106 2PY -0.00012 0.00002 -0.00001 0.00000 0.00000 107 2PZ -0.00016 -0.00014 -0.00046 0.00000 0.00000 108 3S -0.00155 -0.00028 -0.00263 -0.00001 0.00000 109 3PX 0.00026 -0.00044 0.00062 0.00000 0.00000 110 3PY -0.00060 0.00001 -0.00038 0.00000 0.00000 111 3PZ -0.00095 -0.00014 -0.00169 0.00000 -0.00001 112 4XX 0.00001 0.00000 0.00002 0.00000 0.00000 113 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 14 H 1S 0.00002 -0.00004 0.00001 0.00000 0.00000 119 2S 0.00011 0.00013 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00003 0.00003 0.00015 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00004 0.00000 0.00000 123 2S -0.00065 -0.00002 -0.00040 0.00000 0.00000 124 2PX -0.00038 -0.00001 -0.00034 0.00000 0.00000 125 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 126 2PZ -0.00139 -0.00005 -0.00007 0.00000 0.00000 127 3S -0.00064 -0.00007 0.00100 0.00004 -0.00002 128 3PX -0.00045 -0.00004 -0.00007 0.00004 -0.00001 129 3PY 0.00004 -0.00002 0.00005 0.00000 0.00000 130 3PZ -0.00201 -0.00009 0.00026 -0.00011 0.00000 131 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00006 0.00000 0.00000 133 4ZZ 0.00017 0.00000 0.00016 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00009 0.00000 0.00014 0.00000 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S -0.00022 -0.00006 -0.00067 0.00000 0.00000 138 2S -0.00106 -0.00020 -0.00526 -0.00007 0.00002 139 18 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 140 2S 0.00100 0.00008 0.00076 0.00000 0.00000 141 19 O 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 142 2S -0.00001 0.00149 0.00019 0.00000 0.00000 143 2PX 0.00024 0.00014 -0.00032 0.00000 0.00001 144 2PY 0.00057 -0.00411 0.00089 0.00000 0.00002 145 2PZ -0.00091 -0.00146 -0.00037 0.00000 0.00000 146 3S 0.00118 0.01200 -0.00278 -0.00009 0.00013 147 3PX -0.00122 0.00131 -0.00172 -0.00002 0.00012 148 3PY 0.00190 -0.00971 0.00219 -0.00010 0.00036 149 3PZ -0.00340 -0.00488 -0.00289 0.00004 0.00004 150 4XX -0.00011 -0.00029 0.00020 0.00000 0.00000 151 4YY -0.00001 -0.00055 0.00016 0.00000 0.00000 152 4ZZ 0.00004 -0.00014 -0.00003 0.00000 0.00000 153 4XY 0.00001 0.00009 -0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00012 -0.00024 0.00040 -0.00006 0.00001 157 2S -0.00292 0.00273 -0.00508 0.00138 -0.00019 158 2PX 0.00059 0.00088 0.00354 -0.00096 -0.00048 159 2PY -0.00034 0.00415 0.00004 0.00096 0.00017 160 2PZ 0.00691 0.00111 -0.00136 0.00397 -0.00031 161 3S -0.00105 0.00117 -0.01270 0.00244 -0.00007 162 3PX -0.00163 0.00035 0.00188 -0.00195 -0.00143 163 3PY -0.00034 0.01064 0.00017 0.00147 -0.00054 164 3PZ 0.00729 0.00218 -0.00724 0.00627 -0.00099 165 4XX -0.00128 0.00059 0.00141 -0.00007 -0.00001 166 4YY 0.00000 -0.00021 0.00012 0.00010 -0.00004 167 4ZZ 0.00113 0.00015 -0.00059 -0.00001 0.00001 168 4XY 0.00001 0.00021 0.00007 -0.00005 0.00001 169 4XZ 0.00001 0.00003 0.00008 0.00003 -0.00003 170 4YZ 0.00021 0.00012 0.00001 0.00016 0.00000 171 21 C 1S 0.00014 0.00007 0.00002 0.00000 0.00000 172 2S -0.00168 -0.00102 0.00026 0.00001 -0.00001 173 2PX -0.00116 -0.00012 -0.00122 0.00005 -0.00002 174 2PY -0.00157 -0.00078 -0.00112 0.00000 0.00000 175 2PZ -0.00288 -0.00017 0.00021 0.00004 -0.00002 176 3S -0.00488 -0.00286 0.00277 -0.00004 -0.00010 177 3PX -0.00073 -0.00046 -0.00117 -0.00001 -0.00015 178 3PY -0.00141 -0.00035 -0.00109 -0.00017 0.00003 179 3PZ -0.00620 -0.00134 0.00048 0.00044 -0.00013 180 4XX 0.00036 0.00003 0.00020 -0.00001 0.00000 181 4YY -0.00041 0.00006 -0.00032 0.00000 0.00000 182 4ZZ 0.00021 -0.00012 0.00017 0.00001 0.00000 183 4XY -0.00009 -0.00004 -0.00003 0.00000 0.00000 184 4XZ 0.00005 0.00002 0.00001 0.00001 0.00000 185 4YZ 0.00002 -0.00005 -0.00004 0.00001 0.00000 186 22 H 1S 0.00010 -0.00008 0.00018 0.00000 0.00000 187 2S -0.00042 -0.00054 0.00259 0.00009 0.00000 188 23 H 1S 0.00030 0.00000 0.00004 0.00000 0.00000 189 2S 0.00313 0.00032 -0.00042 -0.00009 0.00001 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00000 0.00146 78 4XZ 0.00000 0.00000 0.00147 79 4YZ 0.00000 0.00000 0.00000 0.00192 80 8 H 1S 0.00234 0.00041 0.00023 0.00377 0.21549 81 2S 0.00314 0.00010 0.00003 0.00064 0.10062 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00064 0.00000 0.00000 0.00000 -0.00020 84 2PX 0.00000 0.00205 0.00000 0.00000 -0.00001 85 2PY -0.00128 0.00000 0.00000 0.00000 -0.00045 86 2PZ 0.00000 0.00000 0.00000 0.00234 0.00000 87 3S -0.00207 0.00000 0.00000 0.00000 -0.00418 88 3PX 0.00000 0.00113 0.00000 0.00000 0.00003 89 3PY -0.00096 0.00000 0.00000 0.00000 -0.00397 90 3PZ 0.00000 0.00000 0.00000 0.00113 -0.00012 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 0.00000 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 -0.00018 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 98 2S 0.00027 0.00001 0.00001 0.00022 -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 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00011 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 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00001 128 3PX -0.00003 0.00000 0.00000 0.00000 -0.00002 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 3PZ 0.00015 0.00000 0.00002 0.00000 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 0.00011 0.00000 0.00000 0.00000 0.00003 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 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00004 0.00003 -0.00003 0.00000 0.00001 147 3PX 0.00008 0.00007 0.00000 0.00007 0.00002 148 3PY 0.00002 0.00013 -0.00004 0.00009 0.00003 149 3PZ -0.00004 0.00004 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 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 -0.00005 -0.00008 -0.00003 0.00000 157 2S 0.00007 0.00089 0.00157 0.00056 -0.00006 158 2PX 0.00157 0.00038 0.00289 0.00116 -0.00004 159 2PY 0.00023 0.00025 0.00116 0.00016 -0.00001 160 2PZ -0.00055 0.00125 0.00026 -0.00003 -0.00014 161 3S -0.00012 0.00096 0.00101 0.00085 -0.00308 162 3PX 0.00390 0.00001 0.00088 0.00070 -0.00017 163 3PY 0.00045 0.00071 0.00077 0.00045 -0.00010 164 3PZ -0.00197 0.00073 -0.00001 0.00002 -0.00288 165 4XX 0.00008 0.00004 0.00005 -0.00001 0.00003 166 4YY 0.00002 0.00002 0.00009 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 168 4XY 0.00004 0.00000 0.00013 -0.00003 0.00001 169 4XZ -0.00001 0.00003 0.00005 0.00000 0.00006 170 4YZ -0.00003 -0.00002 0.00001 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00006 0.00004 0.00006 0.00004 0.00000 174 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00003 0.00004 0.00005 0.00002 0.00000 176 3S 0.00015 0.00005 -0.00005 0.00008 0.00014 177 3PX 0.00042 0.00005 0.00006 0.00006 0.00015 178 3PY 0.00009 -0.00007 -0.00006 -0.00006 0.00018 179 3PZ -0.00008 0.00002 -0.00001 0.00004 0.00008 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 -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00001 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 -0.00016 -0.00001 -0.00003 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 81 82 83 84 85 81 2S 0.12396 82 9 C 1S 0.00024 2.05255 83 2S -0.00382 -0.01388 0.33288 84 2PX -0.00027 0.00000 0.00000 0.34621 85 2PY -0.00595 0.00000 0.00000 0.00000 0.43071 86 2PZ -0.00030 0.00000 0.00000 0.00000 0.00000 87 3S -0.01561 -0.03170 0.22133 0.00000 0.00000 88 3PX -0.00006 0.00000 0.00000 0.09507 0.00000 89 3PY -0.00811 0.00000 0.00000 0.00000 0.07004 90 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00023 -0.00093 -0.00929 0.00000 0.00000 92 4YY -0.00027 -0.00136 -0.00072 0.00000 0.00000 93 4ZZ 0.00027 -0.00124 -0.00291 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 -0.00015 -0.00236 0.03822 0.00581 0.03854 98 2S 0.00011 -0.00192 0.02241 0.00246 0.02222 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00003 0.00001 -0.00009 -0.00061 -0.00045 101 12 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 102 2S -0.00016 0.00000 0.00001 0.00001 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 108 3S 0.00014 0.00000 -0.00015 -0.00017 0.00000 109 3PX -0.00002 0.00002 -0.00016 -0.00018 -0.00001 110 3PY 0.00008 0.00000 0.00000 0.00001 0.00003 111 3PZ 0.00006 0.00002 -0.00035 -0.00008 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 0.00001 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 -0.00005 0.00001 -0.00017 -0.00012 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00001 0.00005 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 -0.00007 -0.00023 -0.00005 128 3PX -0.00010 0.00000 0.00001 0.00009 -0.00002 129 3PY 0.00003 0.00000 0.00001 -0.00007 0.00001 130 3PZ 0.00049 0.00000 -0.00004 -0.00029 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S 0.00048 0.00000 0.00002 -0.00001 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00006 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 142 2S 0.00003 -0.00002 0.00104 0.00849 0.00171 143 2PX 0.00010 -0.00024 0.01219 0.01590 0.00661 144 2PY 0.00014 -0.00005 0.00218 0.00602 -0.00067 145 2PZ -0.00001 -0.00011 0.00478 0.01887 0.00318 146 3S 0.00029 0.00061 -0.00735 0.01469 -0.00371 147 3PX 0.00085 -0.00226 0.02342 0.01029 0.00755 148 3PY 0.00122 -0.00071 0.00625 0.00942 -0.00375 149 3PZ -0.00018 -0.00096 0.00742 0.01889 0.00399 150 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 151 4YY 0.00002 -0.00001 0.00012 0.00061 0.00000 152 4ZZ -0.00001 -0.00001 0.00009 0.00030 0.00043 153 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 154 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 155 4YZ -0.00001 -0.00004 0.00036 0.00123 0.00018 156 20 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 157 2S -0.00225 0.00000 -0.00003 -0.00003 -0.00007 158 2PX -0.00058 0.00000 -0.00005 0.00010 -0.00012 159 2PY -0.00012 0.00000 -0.00016 -0.00010 -0.00034 160 2PZ -0.00325 0.00000 0.00000 -0.00008 -0.00014 161 3S -0.01369 -0.00001 -0.00015 -0.00043 0.00138 162 3PX 0.00034 0.00004 -0.00104 0.00070 -0.00111 163 3PY -0.00030 0.00011 -0.00329 -0.00122 -0.00346 164 3PZ -0.01157 -0.00001 0.00015 -0.00130 -0.00196 165 4XX 0.00011 0.00000 0.00000 -0.00001 -0.00005 166 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00005 167 4ZZ 0.00047 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 169 4XZ 0.00007 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00004 0.00000 0.00002 0.00002 0.00007 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00020 0.00000 -0.00016 -0.00030 -0.00018 173 2PX 0.00020 0.00000 -0.00038 -0.00036 -0.00014 174 2PY 0.00017 0.00000 -0.00003 -0.00032 0.00000 175 2PZ 0.00029 0.00000 -0.00024 -0.00061 -0.00016 176 3S 0.00131 0.00009 -0.00098 -0.00291 -0.00149 177 3PX 0.00123 0.00018 -0.00204 -0.00095 -0.00093 178 3PY 0.00115 0.00001 -0.00026 -0.00173 -0.00001 179 3PZ 0.00056 0.00012 -0.00154 -0.00361 -0.00101 180 4XX 0.00001 0.00000 0.00004 0.00011 -0.00001 181 4YY 0.00001 0.00000 -0.00002 -0.00006 0.00000 182 4ZZ -0.00003 0.00000 0.00001 0.00007 -0.00001 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 186 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00038 0.00000 0.00009 -0.00002 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00008 0.00000 0.00017 0.00068 0.00002 86 87 88 89 90 86 2PZ 0.37881 87 3S 0.00000 0.30240 88 3PX 0.00000 0.00000 0.10751 89 3PY 0.00000 0.00000 0.00000 0.05313 90 3PZ 0.09297 0.00000 0.00000 0.00000 0.09326 91 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00197 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 0.05488 0.05282 0.00177 0.01253 0.02524 98 2S 0.03132 0.03771 -0.00039 0.01031 0.02355 99 11 H 1S 0.00000 -0.00055 -0.00060 0.00020 -0.00018 100 2S -0.00017 -0.00323 -0.00284 0.00072 -0.00110 101 12 H 1S 0.00000 0.00001 -0.00001 0.00003 0.00000 102 2S 0.00000 0.00040 0.00008 0.00045 0.00007 103 13 C 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S -0.00002 -0.00003 -0.00065 -0.00002 -0.00040 105 2PX -0.00002 -0.00003 -0.00038 -0.00001 -0.00034 106 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 107 2PZ -0.00004 0.00044 -0.00139 -0.00005 -0.00007 108 3S -0.00002 0.00071 -0.00064 -0.00007 0.00099 109 3PX 0.00018 -0.00008 -0.00045 -0.00004 -0.00007 110 3PY 0.00002 0.00000 0.00004 -0.00002 0.00005 111 3PZ -0.00037 0.00096 -0.00201 -0.00009 0.00026 112 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 113 4YY 0.00000 -0.00002 -0.00004 0.00000 -0.00006 114 4ZZ 0.00001 0.00004 0.00017 0.00000 0.00016 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00002 0.00009 0.00000 0.00014 117 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 118 14 H 1S -0.00001 -0.00007 -0.00022 -0.00006 -0.00067 119 2S -0.00126 -0.00144 -0.00105 -0.00020 -0.00526 120 15 H 1S 0.00000 0.00000 0.00004 0.00000 0.00002 121 2S 0.00007 0.00004 0.00100 0.00008 0.00076 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 123 2S 0.00000 -0.00017 -0.00011 -0.00002 -0.00033 124 2PX 0.00000 0.00000 0.00007 -0.00009 0.00003 125 2PY 0.00000 -0.00002 -0.00012 0.00002 -0.00001 126 2PZ 0.00000 -0.00038 -0.00016 -0.00014 -0.00046 127 3S -0.00031 -0.00190 -0.00154 -0.00028 -0.00263 128 3PX 0.00010 0.00017 0.00026 -0.00044 0.00062 129 3PY -0.00016 -0.00011 -0.00060 0.00001 -0.00038 130 3PZ -0.00029 -0.00170 -0.00095 -0.00014 -0.00168 131 4XX 0.00000 0.00001 0.00001 0.00000 0.00002 132 4YY 0.00000 0.00000 -0.00001 0.00001 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 137 17 H 1S 0.00000 0.00000 0.00002 -0.00004 0.00001 138 2S -0.00001 0.00028 0.00011 0.00013 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00012 0.00003 0.00003 0.00015 141 19 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 142 2S 0.00516 -0.01942 -0.00292 0.00272 -0.00508 143 2PX 0.01964 0.00361 0.00058 0.00087 0.00354 144 2PY 0.00301 0.00274 -0.00034 0.00416 0.00004 145 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 146 3S 0.00746 -0.06779 -0.00104 0.00117 -0.01270 147 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 148 3PY 0.00481 0.00726 -0.00034 0.01064 0.00017 149 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 150 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 151 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 152 4ZZ -0.00046 0.00073 0.00114 0.00015 -0.00059 153 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 154 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 155 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 156 20 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 157 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 158 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 159 2PY -0.00004 -0.00391 0.00057 -0.00411 0.00089 160 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 161 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 162 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 163 3PY -0.00068 -0.01561 0.00190 -0.00972 0.00219 164 3PZ -0.00025 0.00201 -0.00340 -0.00487 -0.00289 165 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 166 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 167 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 168 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 171 21 C 1S 0.00000 0.00006 0.00014 0.00007 0.00002 172 2S -0.00012 -0.00090 -0.00167 -0.00102 0.00026 173 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 174 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 175 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 176 3S -0.00044 0.00149 -0.00488 -0.00286 0.00277 177 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 178 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 179 3PZ 0.00036 -0.00045 -0.00620 -0.00134 0.00048 180 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 181 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 182 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 183 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 184 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 185 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 186 22 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 187 2S 0.00051 0.00239 -0.00042 -0.00054 0.00259 188 23 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 189 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00027 0.00124 93 4ZZ -0.00019 -0.00008 0.00166 94 4XY 0.00000 0.00000 0.00000 0.00146 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 98 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 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 0.00000 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 0.00004 -0.00002 0.00001 0.00000 0.00002 109 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00011 0.00000 0.00015 0.00000 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 -0.00007 0.00002 0.00011 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00002 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 -0.00006 0.00001 0.00000 -0.00005 -0.00008 142 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 143 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 144 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 145 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 146 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 147 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 148 3PY 0.00147 -0.00054 0.00045 0.00071 0.00076 149 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 150 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 151 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 152 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 153 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 154 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 155 4YZ 0.00016 0.00000 -0.00003 -0.00002 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 0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 162 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 163 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 164 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 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 0.00001 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 0.00001 -0.00001 0.00002 0.00002 0.00001 173 2PX 0.00005 -0.00002 0.00006 0.00004 0.00006 174 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 175 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 176 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 177 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 178 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 179 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 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 0.00009 0.00000 -0.00016 -0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00009 0.00001 0.00003 0.00000 0.00001 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S 0.00377 0.21549 98 2S 0.00064 0.10062 0.12397 99 11 H 1S 0.00000 0.00000 -0.00011 0.21714 100 2S 0.00001 -0.00011 -0.00016 0.11577 0.16496 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00016 104 2S 0.00000 0.00000 0.00002 -0.00013 -0.00247 105 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00020 106 2PY 0.00000 0.00000 0.00000 -0.00028 -0.00446 107 2PZ 0.00000 0.00000 0.00004 -0.00025 -0.00431 108 3S 0.00000 -0.00001 -0.00002 -0.00400 -0.01623 109 3PX 0.00000 -0.00002 -0.00010 -0.00014 -0.00051 110 3PY -0.00001 0.00000 0.00003 -0.00097 -0.00527 111 3PZ 0.00000 0.00002 0.00049 -0.00282 -0.00972 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00065 114 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00004 0.00010 118 14 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.00027 119 2S 0.00000 0.00003 0.00048 -0.00039 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 121 2S 0.00000 0.00000 -0.00006 -0.00017 -0.00034 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00029 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 127 3S 0.00000 0.00000 0.00014 0.00007 0.00130 128 3PX 0.00000 0.00000 -0.00002 0.00000 0.00003 129 3PY 0.00000 0.00000 0.00008 0.00023 0.00301 130 3PZ 0.00000 0.00000 0.00006 0.00000 0.00018 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 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 -0.00005 0.00000 -0.00015 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 141 19 O 1S -0.00003 0.00000 0.00016 0.00000 0.00000 142 2S 0.00056 -0.00006 -0.00225 0.00000 0.00002 143 2PX 0.00116 -0.00004 -0.00058 0.00000 0.00000 144 2PY 0.00016 -0.00001 -0.00012 0.00000 0.00002 145 2PZ -0.00003 -0.00014 -0.00325 0.00000 0.00000 146 3S 0.00085 -0.00308 -0.01369 0.00000 0.00026 147 3PX 0.00070 -0.00017 0.00034 0.00000 0.00011 148 3PY 0.00045 -0.00010 -0.00030 0.00000 0.00012 149 3PZ 0.00002 -0.00288 -0.01157 0.00000 0.00001 150 4XX -0.00001 0.00003 0.00011 0.00000 -0.00001 151 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 152 4ZZ -0.00001 0.00008 0.00047 0.00000 0.00000 153 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00006 0.00007 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00003 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00010 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 0.00001 0.00029 0.00000 0.00000 162 3PX 0.00007 0.00002 0.00085 0.00000 -0.00001 163 3PY 0.00009 0.00003 0.00122 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00018 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00020 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00020 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 175 2PZ 0.00002 0.00000 0.00029 0.00000 0.00000 176 3S 0.00008 0.00014 0.00131 0.00000 -0.00001 177 3PX 0.00006 0.00015 0.00123 0.00000 -0.00001 178 3PY -0.00006 0.00019 0.00115 0.00000 -0.00001 179 3PZ 0.00004 0.00008 0.00056 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 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00001 -0.00001 -0.00038 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00008 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.11577 0.16496 103 13 C 1S 0.00000 0.00000 2.05092 104 2S 0.00000 0.00006 -0.01170 0.30682 105 2PX 0.00000 0.00000 0.00000 0.00000 0.41187 106 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 108 3S 0.00007 0.00130 -0.03425 0.22724 0.00000 109 3PX 0.00000 0.00003 0.00000 0.00000 0.10595 110 3PY 0.00023 0.00301 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00018 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00141 0.00014 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00365 0.00000 114 4ZZ 0.00000 0.00000 -0.00129 -0.00249 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 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00170 0.02784 0.07933 119 2S 0.00000 -0.00015 -0.00043 0.00951 0.05033 120 15 H 1S 0.00000 0.00000 -0.00166 0.02734 0.04267 121 2S 0.00000 -0.00011 -0.00064 0.00994 0.02851 122 16 C 1S 0.00000 0.00016 0.00000 -0.00013 0.00000 123 2S -0.00013 -0.00247 -0.00013 0.00349 0.00000 124 2PX -0.00001 -0.00020 0.00000 0.00000 -0.00004 125 2PY -0.00028 -0.00446 -0.00105 0.02291 0.00000 126 2PZ -0.00025 -0.00431 0.00000 0.00000 0.00000 127 3S -0.00400 -0.01623 0.00028 0.00260 0.00000 128 3PX -0.00014 -0.00051 0.00000 0.00000 -0.00093 129 3PY -0.00097 -0.00527 -0.00147 0.02052 0.00000 130 3PZ -0.00282 -0.00972 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00003 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00065 -0.00011 0.00250 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00022 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00000 0.00114 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00027 0.00000 -0.00011 -0.00012 138 2S -0.00039 -0.00001 0.00009 -0.00166 -0.00196 139 18 H 1S 0.00000 -0.00015 0.00000 -0.00013 -0.00008 140 2S -0.00017 -0.00034 0.00013 -0.00208 -0.00121 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 -0.00010 147 3PX 0.00000 -0.00001 0.00000 -0.00005 -0.00014 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00010 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 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00026 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00011 0.00000 0.00001 0.00000 163 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 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 -0.00002 -0.00006 177 3PX 0.00000 -0.00001 0.00000 0.00002 0.00014 178 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 179 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00013 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 -0.00002 0.00018 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 0.38124 107 2PZ 0.00000 0.38896 108 3S 0.00000 0.00000 0.30210 109 3PX 0.00000 0.00000 0.00000 0.08585 110 3PY 0.09886 0.00000 0.00000 0.00000 0.08588 111 3PZ 0.00000 0.10249 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00022 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00010 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 0.01254 0.00673 0.03034 0.05115 0.00786 119 2S 0.00744 0.00404 -0.00477 0.04890 0.00646 120 15 H 1S 0.00966 0.04456 0.03402 0.02647 0.00709 121 2S 0.00580 0.02893 0.01332 0.02783 0.00655 122 16 C 1S -0.00105 0.00000 0.00028 0.00000 -0.00147 123 2S 0.02291 0.00000 0.00260 0.00000 0.02051 124 2PX 0.00000 0.00000 0.00000 -0.00093 0.00000 125 2PY 0.07729 0.00000 0.02762 0.00000 0.03407 126 2PZ 0.00000 0.00042 0.00000 0.00000 0.00000 127 3S 0.02762 0.00000 -0.01566 0.00000 0.01958 128 3PX 0.00000 0.00000 0.00000 -0.00257 0.00000 129 3PY 0.03407 0.00000 0.01958 0.00000 0.01442 130 3PZ 0.00000 -0.00123 0.00000 0.00000 0.00000 131 4XX -0.00056 0.00000 -0.00079 0.00000 -0.00111 132 4YY 0.00251 0.00000 0.00369 0.00000 0.00189 133 4ZZ -0.00064 0.00000 -0.00124 0.00000 -0.00167 134 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 137 17 H 1S -0.00032 0.00000 -0.00122 -0.00112 -0.00278 138 2S -0.00464 -0.00003 -0.00090 -0.00408 -0.00870 139 18 H 1S -0.00033 -0.00008 -0.00222 -0.00056 -0.00202 140 2S -0.00487 -0.00081 -0.00793 -0.00243 -0.00760 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00009 -0.00007 -0.00001 143 2PX 0.00000 0.00000 -0.00006 -0.00019 -0.00004 144 2PY 0.00000 0.00000 0.00002 0.00004 -0.00002 145 2PZ 0.00000 0.00000 -0.00006 -0.00031 -0.00004 146 3S 0.00000 -0.00004 -0.00078 -0.00100 -0.00007 147 3PX -0.00001 -0.00005 -0.00049 -0.00116 -0.00027 148 3PY 0.00000 -0.00001 0.00015 0.00019 -0.00015 149 3PZ -0.00001 0.00002 -0.00046 -0.00169 -0.00024 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00002 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 161 3S 0.00000 0.00000 0.00006 -0.00005 -0.00001 162 3PX 0.00000 0.00001 0.00035 -0.00009 -0.00017 163 3PY 0.00000 0.00000 -0.00004 -0.00024 -0.00002 164 3PZ 0.00000 0.00000 0.00015 0.00012 -0.00007 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 -0.00004 0.00000 173 2PX 0.00000 0.00000 -0.00002 -0.00005 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00003 -0.00006 0.00001 176 3S 0.00000 0.00000 -0.00008 -0.00026 0.00001 177 3PX 0.00002 0.00001 0.00016 0.00044 0.00013 178 3PY 0.00000 0.00000 0.00001 -0.00001 -0.00001 179 3PZ 0.00001 0.00000 -0.00013 -0.00058 0.00006 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00008 -0.00006 0.00000 187 2S -0.00001 0.00000 -0.00056 0.00109 -0.00010 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00001 0.00001 111 112 113 114 115 111 3PZ 0.09074 112 4XX 0.00000 0.00113 113 4YY 0.00000 -0.00011 0.00121 114 4ZZ 0.00000 -0.00006 -0.00011 0.00105 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00096 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 0.00549 0.00438 -0.00079 -0.00093 0.00195 119 2S 0.00408 0.00431 -0.00101 -0.00230 0.00042 120 15 H 1S 0.02917 0.00062 -0.00087 0.00098 0.00087 121 2S 0.02844 0.00050 -0.00155 0.00172 0.00021 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00250 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00114 125 2PY 0.00000 -0.00056 0.00251 -0.00064 0.00000 126 2PZ -0.00123 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00079 0.00369 -0.00124 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 129 3PY 0.00000 -0.00111 0.00189 -0.00167 0.00000 130 3PZ -0.00415 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 -0.00002 -0.00001 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00072 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00020 0.00000 0.00002 0.00000 0.00005 138 2S -0.00031 -0.00005 -0.00016 0.00020 0.00028 139 18 H 1S -0.00076 0.00000 0.00003 0.00000 0.00003 140 2S -0.00160 0.00013 -0.00003 0.00003 0.00017 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00028 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 146 3S -0.00014 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00167 0.00001 0.00000 -0.00001 0.00000 148 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00090 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00012 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00010 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 -0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 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 0.00006 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00130 117 4YZ 0.00000 0.00091 118 14 H 1S 0.00105 0.00021 0.21593 119 2S 0.00029 0.00003 0.11187 0.16628 120 15 H 1S 0.00338 0.00098 -0.00052 -0.00841 0.21529 121 2S 0.00078 0.00021 -0.00817 -0.02546 0.11394 122 16 C 1S 0.00000 0.00000 0.00000 0.00009 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00166 -0.00013 124 2PX 0.00000 0.00000 -0.00012 -0.00196 -0.00008 125 2PY 0.00000 0.00000 -0.00032 -0.00464 -0.00033 126 2PZ 0.00000 0.00104 0.00000 -0.00003 -0.00008 127 3S 0.00000 0.00000 -0.00122 -0.00090 -0.00222 128 3PX 0.00000 0.00000 -0.00112 -0.00407 -0.00056 129 3PY 0.00000 0.00000 -0.00278 -0.00870 -0.00202 130 3PZ 0.00000 0.00072 -0.00020 -0.00031 -0.00076 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00028 0.00003 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00003 137 17 H 1S 0.00000 0.00000 -0.00003 -0.00165 0.00000 138 2S -0.00001 0.00002 -0.00165 -0.00908 0.00041 139 18 H 1S 0.00000 0.00003 0.00000 0.00041 -0.00005 140 2S -0.00003 0.00015 0.00038 0.00361 -0.00202 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00014 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00058 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00128 0.00000 146 3S 0.00000 0.00000 -0.00014 0.00092 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00353 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00671 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00008 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 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 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S 0.00000 0.00000 0.00000 0.00016 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00008 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 0.00001 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00016 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00018 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 176 3S 0.00000 0.00000 -0.00011 -0.00101 0.00000 177 3PX 0.00000 0.00000 0.00017 0.00046 0.00000 178 3PY 0.00000 0.00000 0.00009 0.00062 0.00000 179 3PZ 0.00000 0.00000 -0.00022 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00038 0.00000 187 2S 0.00000 0.00000 0.00030 -0.00172 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 189 2S 0.00000 0.00000 0.00001 0.00025 0.00000 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.00013 2.05092 123 2S -0.00208 -0.01170 0.30682 124 2PX -0.00121 0.00000 0.00000 0.41187 125 2PY -0.00487 0.00000 0.00000 0.00000 0.38124 126 2PZ -0.00081 0.00000 0.00000 0.00000 0.00000 127 3S -0.00793 -0.03425 0.22724 0.00000 0.00000 128 3PX -0.00243 0.00000 0.00000 0.10595 0.00000 129 3PY -0.00760 0.00000 0.00000 0.00000 0.09886 130 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00013 -0.00141 0.00014 0.00000 0.00000 132 4YY -0.00003 -0.00123 -0.00365 0.00000 0.00000 133 4ZZ 0.00003 -0.00129 -0.00249 0.00000 0.00000 134 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00170 0.02784 0.07934 0.01254 138 2S 0.00361 -0.00043 0.00951 0.05034 0.00744 139 18 H 1S -0.00202 -0.00166 0.02734 0.04264 0.00967 140 2S -0.00835 -0.00064 0.00994 0.02849 0.00581 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 0.00004 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00002 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 -0.00001 -0.00010 0.00000 162 3PX -0.00001 0.00000 -0.00005 -0.00014 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 -0.00010 -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 0.00002 0.00000 -0.00002 -0.00006 0.00000 177 3PX -0.00002 0.00000 0.00002 0.00014 0.00002 178 3PY -0.00001 0.00000 0.00000 0.00003 0.00000 179 3PZ 0.00000 0.00000 -0.00001 -0.00013 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 0.00008 0.00000 -0.00002 0.00018 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.38896 127 3S 0.00000 0.30210 128 3PX 0.00000 0.00000 0.08586 129 3PY 0.00000 0.00000 0.00000 0.08588 130 3PZ 0.10248 0.00000 0.00000 0.00000 0.09073 131 4XX 0.00000 -0.00022 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00010 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 0.00672 0.03034 0.05116 0.00787 0.00548 138 2S 0.00403 -0.00478 0.04891 0.00646 0.00407 139 18 H 1S 0.04457 0.03402 0.02645 0.00710 0.02918 140 2S 0.02894 0.01332 0.02781 0.00656 0.02844 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 0.00002 -0.00001 -0.00002 0.00000 144 2PY 0.00000 0.00000 -0.00002 0.00000 0.00001 145 2PZ 0.00000 0.00001 0.00002 -0.00001 0.00000 146 3S 0.00000 0.00006 -0.00005 -0.00001 0.00012 147 3PX 0.00001 0.00035 -0.00009 -0.00017 0.00008 148 3PY 0.00000 -0.00004 -0.00024 -0.00002 0.00010 149 3PZ 0.00000 0.00015 0.00012 -0.00007 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 -0.00009 -0.00007 -0.00001 0.00001 158 2PX 0.00000 -0.00006 -0.00019 -0.00004 0.00028 159 2PY 0.00000 0.00002 0.00004 -0.00002 -0.00002 160 2PZ 0.00000 -0.00006 -0.00031 -0.00004 0.00019 161 3S -0.00004 -0.00078 -0.00100 -0.00007 -0.00014 162 3PX -0.00005 -0.00049 -0.00116 -0.00026 0.00167 163 3PY -0.00001 0.00015 0.00019 -0.00015 -0.00013 164 3PZ 0.00002 -0.00046 -0.00169 -0.00024 0.00090 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00001 0.00002 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00002 0.00000 0.00001 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 0.00000 -0.00001 -0.00004 0.00000 0.00000 173 2PX 0.00000 -0.00002 -0.00005 0.00000 -0.00001 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00003 -0.00006 0.00001 0.00000 176 3S 0.00000 -0.00008 -0.00026 0.00001 -0.00001 177 3PX 0.00001 0.00016 0.00044 0.00013 0.00005 178 3PY 0.00000 0.00001 -0.00001 -0.00001 0.00002 179 3PZ 0.00000 -0.00013 -0.00058 0.00006 -0.00007 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 -0.00006 0.00000 0.00000 187 2S 0.00000 -0.00056 0.00109 -0.00010 0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00001 0.00001 0.00002 131 132 133 134 135 131 4XX 0.00114 132 4YY -0.00011 0.00121 133 4ZZ -0.00006 -0.00011 0.00105 134 4XY 0.00000 0.00000 0.00000 0.00096 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00438 -0.00079 -0.00093 0.00195 0.00104 138 2S 0.00431 -0.00101 -0.00230 0.00042 0.00029 139 18 H 1S 0.00062 -0.00087 0.00099 0.00087 0.00338 140 2S 0.00050 -0.00155 0.00172 0.00021 0.00078 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 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S 0.00021 0.21593 138 2S 0.00003 0.11187 0.16629 139 18 H 1S 0.00098 -0.00052 -0.00841 0.21529 140 2S 0.00021 -0.00818 -0.02546 0.11394 0.15893 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00000 0.00000 0.00016 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00013 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00017 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00008 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 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00014 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00128 0.00000 0.00000 161 3S 0.00000 -0.00014 0.00092 0.00000 0.00004 162 3PX 0.00000 0.00000 0.00353 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00672 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00008 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00016 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S 0.00000 -0.00011 -0.00101 0.00000 0.00002 177 3PX 0.00000 0.00017 0.00046 0.00000 -0.00002 178 3PY 0.00000 0.00009 0.00062 0.00000 -0.00001 179 3PZ 0.00000 -0.00022 0.00006 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 187 2S 0.00000 0.00030 -0.00172 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 189 2S 0.00000 0.00001 0.00025 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64791 144 2PY 0.00000 0.00000 0.00000 0.66560 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71653 146 3S -0.04102 0.45245 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21181 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 162 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01063 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02342 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 187 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 188 23 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 189 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 146 147 148 149 150 146 3S 0.75618 147 3PX 0.00000 0.26577 148 3PY 0.00000 0.00000 0.26979 149 3PZ 0.00000 0.00000 0.00000 0.30851 150 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 151 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 159 2PY -0.00113 0.00000 -0.00629 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 161 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 162 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 163 3PY -0.00516 0.00000 -0.02518 0.00000 -0.00006 164 3PZ 0.00000 0.00000 0.00000 0.00163 0.00000 165 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01971 0.01197 -0.00038 175 2PZ 0.00307 0.00160 0.01544 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00420 -0.00312 -0.03002 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00219 -0.02178 -0.00266 0.00434 0.00072 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00008 0.00079 153 4XY 0.00000 0.00000 0.00161 154 4XZ 0.00000 0.00000 0.00000 0.00045 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.04159 0.50359 158 2PX 0.00000 0.00000 0.64791 159 2PY 0.00000 0.00000 0.00000 0.66562 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.71651 161 3S -0.04102 0.45245 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23211 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01256 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02341 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 187 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00756 188 23 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 189 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 161 162 163 164 165 161 3S 0.75617 162 3PX 0.00000 0.26577 163 3PY 0.00000 0.00000 0.26980 164 3PZ 0.00000 0.00000 0.00000 0.30850 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01969 0.01198 -0.00038 175 2PZ 0.00307 0.00160 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00761 -0.00014 179 3PZ -0.00504 0.00430 0.00682 0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00420 -0.00312 -0.03003 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00220 -0.02178 -0.00267 0.00434 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42489 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08273 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00408 0.00000 0.05686 188 23 H 1S -0.00189 0.03334 0.09740 0.00000 0.00386 189 2S -0.00112 0.01682 0.05688 0.00000 0.00315 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02576 -0.00569 188 23 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19877 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04733 0.11454 0.16573 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74796 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70384 18 2PX 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32769 23 3PY 0.24310 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61236 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32196 53 3PY 0.20204 54 3PZ 0.30109 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75708 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75710 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25386 89 3PY 0.17400 90 3PZ 0.26762 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32146 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52122 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55961 164 3PZ 0.56877 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73001 174 2PY 0.53059 175 2PZ 0.72493 176 3S 0.45532 177 3PX 0.24765 178 3PY 0.09849 179 3PZ 0.23700 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906195 0.553443 -0.043942 0.509921 0.367130 -0.051750 2 C 0.553443 4.999245 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043942 -0.022711 4.999281 0.553411 0.006077 -0.052128 4 C 0.509921 -0.043943 0.553411 4.906260 -0.051752 0.367131 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624220 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367131 -0.007408 0.624220 7 C -0.016883 0.109639 -0.006324 -0.022838 0.000631 -0.000074 8 H -0.004213 -0.018620 0.001041 0.002107 0.000298 0.000020 9 C -0.022830 -0.006324 0.109658 -0.016903 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018630 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031230 -0.033026 0.374474 -0.023518 -0.000156 0.005698 14 H 0.001073 0.001390 -0.033813 0.003493 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039437 -0.005865 -0.000001 -0.000050 16 C -0.023519 0.374479 -0.033020 -0.031232 0.005698 -0.000156 17 H 0.003492 -0.033820 0.001388 0.001074 -0.000199 0.000017 18 H -0.005861 -0.039431 0.002385 0.001687 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010798 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010793 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016883 -0.004213 -0.022830 0.002106 0.007379 -0.042415 2 C 0.109639 -0.018620 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109658 -0.018630 0.361914 0.000137 4 C -0.022838 0.002107 -0.016903 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923710 0.381030 0.490230 -0.042178 0.001100 -0.008899 8 H 0.381030 0.540689 -0.042178 -0.000191 -0.000034 -0.000379 9 C 0.490230 -0.042178 4.923718 0.381033 -0.008904 0.001099 10 H -0.042178 -0.000191 0.381033 0.540700 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008904 -0.000381 0.613632 -0.000004 12 H -0.008899 -0.000379 0.001099 -0.000034 -0.000004 0.613634 13 C -0.014422 0.000286 -0.004125 0.000461 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010502 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004114 0.000460 -0.014418 0.000286 0.005215 -0.051201 17 H -0.010513 0.000522 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 O -0.039176 0.002500 0.230646 -0.036733 0.000524 -0.000011 20 O 0.230653 -0.036732 -0.039179 0.002500 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058176 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003983 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001689 -0.023519 0.003492 -0.005861 2 C -0.033026 0.001390 0.002383 0.374479 -0.033820 -0.039431 3 C 0.374474 -0.033813 -0.039437 -0.033020 0.001388 0.002385 4 C -0.023518 0.003493 -0.005865 -0.031232 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014422 0.000553 0.000341 -0.004114 -0.010513 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 9 C -0.004125 -0.010502 0.002064 -0.014418 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000667 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051201 -0.000665 -0.000657 13 C 5.060582 0.352750 0.375820 0.333679 -0.027674 -0.034061 14 H 0.352750 0.605940 -0.042566 -0.027676 -0.012412 0.004404 15 H 0.375820 -0.042566 0.602092 -0.034060 0.004405 -0.012447 16 C 0.333679 -0.027676 -0.034060 5.060593 0.352743 0.375819 17 H -0.027674 -0.012412 0.004405 0.352743 0.605951 -0.042571 18 H -0.034061 0.004404 -0.012447 0.375819 -0.042571 0.602096 19 O -0.004494 0.013075 0.000029 0.000320 0.000124 -0.000028 20 O 0.000321 0.000124 -0.000028 -0.004501 0.013085 0.000029 21 C -0.000448 -0.000291 -0.000014 -0.000448 -0.000292 -0.000014 22 H 0.000521 -0.001802 0.000088 0.000523 -0.001805 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000388 -0.010793 0.000260 0.000714 -0.000074 3 C -0.010798 -0.000389 0.000260 0.000714 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039176 0.230653 -0.058175 0.004888 0.003983 8 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 9 C 0.230646 -0.039179 -0.058176 0.004888 0.003982 10 H -0.036733 0.002500 0.005649 -0.000394 0.000081 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000523 -0.000038 0.000009 0.000000 13 C -0.004494 0.000321 -0.000448 0.000521 0.000065 14 H 0.013075 0.000124 -0.000291 -0.001802 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004501 -0.000448 0.000523 0.000065 17 H 0.000124 0.013085 -0.000292 -0.001805 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190570 -0.042486 0.255658 -0.050945 -0.035473 20 O -0.042486 8.190553 0.255654 -0.050943 -0.035472 21 C 0.255658 0.255654 4.669060 0.360623 0.366225 22 H -0.050945 -0.050943 0.360623 0.665540 -0.072754 23 H -0.035473 -0.035472 0.366225 -0.072754 0.618306 Mulliken charges: 1 1 C -0.110655 2 C -0.149465 3 C -0.149475 4 C -0.110653 5 H 0.115828 6 H 0.115826 7 C 0.074775 8 H 0.168164 9 C 0.074768 10 H 0.168164 11 H 0.122807 12 H 0.122801 13 C -0.285519 14 H 0.146535 15 H 0.146381 16 C -0.285534 17 H 0.146545 18 H 0.146375 19 O -0.473954 20 O -0.473950 21 C 0.199149 22 H 0.140554 23 H 0.150531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026664 3 C -0.026667 4 C 0.005173 7 C 0.242940 9 C 0.242933 13 C 0.007397 16 C 0.007386 19 O -0.473954 20 O -0.473950 21 C 0.490234 Electronic spatial extent (au): = 1462.8821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= 2.5922 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= 2.5922 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3319 YYY= 0.0012 ZZZ= -4.5898 XYY= -4.5857 XXY= -0.0012 XXZ= 2.3232 XZZ= 4.2928 YZZ= -0.0004 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3565 YYYY= -454.0203 ZZZZ= -400.8085 XXXY= -0.0009 XXXZ= 25.2455 YYYX= 0.0018 YYYZ= -0.0009 ZZZX= -1.4221 ZZZY= 0.0019 XXYY= -270.3074 XXZZ= -230.4608 YYZZ= -137.0169 XXYZ= -0.0019 YYXZ= 2.4750 ZZXY= 0.0007 N-N= 6.505329557379D+02 E-N=-2.466034445820D+03 KE= 4.958567618430D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026220 2 O -19.176831 29.026282 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890003 7 O -10.186413 15.884510 8 O -10.180369 15.882764 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107173 2.296510 13 O -1.013197 2.785731 14 O -0.829083 1.400530 15 O -0.765910 1.721693 16 O -0.733695 1.473751 17 O -0.728677 1.513931 18 O -0.643757 1.895236 19 O -0.614531 1.756567 20 O -0.603989 1.457184 21 O -0.584676 1.408521 22 O -0.532375 1.336094 23 O -0.511540 1.178841 24 O -0.494177 0.996016 25 O -0.470195 1.352492 26 O -0.446713 1.573910 27 O -0.443553 1.142939 28 O -0.441047 1.573828 29 O -0.405580 1.357445 30 O -0.397902 1.212977 31 O -0.389634 1.719168 32 O -0.384146 1.292283 33 O -0.373290 1.575063 34 O -0.355257 2.366690 35 O -0.348817 1.413656 36 O -0.328581 1.796920 37 O -0.319425 1.470125 38 O -0.317079 1.391302 39 O -0.286260 1.368448 40 O -0.198005 1.279512 41 O -0.185596 1.798751 42 V -0.006987 1.479519 43 V 0.010187 1.673715 44 V 0.083786 0.940057 45 V 0.112325 0.984477 46 V 0.119133 1.770275 47 V 0.122471 1.842769 48 V 0.123159 1.000007 49 V 0.135170 1.073429 50 V 0.144244 1.535411 51 V 0.145258 1.041192 52 V 0.163942 1.653345 53 V 0.171443 1.388376 54 V 0.177647 1.367793 55 V 0.192700 1.270980 56 V 0.197773 2.353313 57 V 0.203001 1.219667 58 V 0.228879 1.314527 59 V 0.236119 1.143574 60 V 0.242720 1.412602 61 V 0.249115 1.439815 62 V 0.304388 1.683474 63 V 0.313627 1.479589 64 V 0.326617 1.752238 65 V 0.370137 2.525679 66 V 0.432160 1.929590 67 V 0.473979 1.814288 68 V 0.477975 1.842661 69 V 0.491400 1.616025 70 V 0.508305 2.036360 71 V 0.523168 2.095540 72 V 0.546532 2.522608 73 V 0.547872 1.755775 74 V 0.548669 2.108143 75 V 0.568906 2.371545 76 V 0.579346 2.171899 77 V 0.607435 2.323855 78 V 0.613354 1.950974 79 V 0.618226 1.942457 80 V 0.636305 2.358881 81 V 0.663089 2.521674 82 V 0.678633 2.532032 83 V 0.712831 2.399469 84 V 0.722926 2.418485 85 V 0.740942 2.512540 86 V 0.751898 2.579599 87 V 0.775363 2.174529 88 V 0.795749 2.393718 89 V 0.798773 2.614813 90 V 0.810703 2.533082 91 V 0.828474 2.500802 92 V 0.842100 2.285775 93 V 0.854432 2.766058 94 V 0.864506 2.706415 95 V 0.880607 2.597089 96 V 0.884449 2.489197 97 V 0.885198 2.710902 98 V 0.887090 2.868388 99 V 0.898055 2.577247 100 V 0.913847 2.700571 101 V 0.937168 2.656040 102 V 0.940302 2.589403 103 V 0.951232 2.714955 104 V 1.007934 2.256291 105 V 1.014393 2.336232 106 V 1.022955 2.836218 107 V 1.027244 2.465003 108 V 1.092086 3.076091 109 V 1.099204 2.654171 110 V 1.114144 2.823568 111 V 1.149207 2.615998 112 V 1.151861 2.999921 113 V 1.189452 2.470861 114 V 1.204047 2.548149 115 V 1.251266 2.394738 116 V 1.264389 2.522622 117 V 1.367265 2.620167 118 V 1.370449 2.851767 119 V 1.398331 2.557556 120 V 1.427055 2.655231 121 V 1.432160 2.569733 122 V 1.438591 2.643760 123 V 1.475741 2.604537 124 V 1.492040 2.727367 125 V 1.526424 2.731799 126 V 1.585281 2.729110 127 V 1.639984 2.848137 128 V 1.661091 2.867840 129 V 1.720442 2.847392 130 V 1.723417 2.956394 131 V 1.758454 2.890042 132 V 1.770890 3.084042 133 V 1.794191 3.089685 134 V 1.860011 3.080349 135 V 1.877780 3.223051 136 V 1.885344 3.369072 137 V 1.908417 3.243928 138 V 1.935611 3.247706 139 V 1.958245 3.419399 140 V 1.976519 3.549600 141 V 1.978381 3.697769 142 V 1.981015 3.553328 143 V 2.000536 3.502463 144 V 2.019370 3.666397 145 V 2.041597 3.521345 146 V 2.088900 3.490923 147 V 2.120230 3.689756 148 V 2.140824 3.517893 149 V 2.160207 3.640622 150 V 2.230121 3.505977 151 V 2.254877 3.549644 152 V 2.262023 3.557636 153 V 2.279902 3.600184 154 V 2.291935 3.680131 155 V 2.309607 3.817564 156 V 2.318548 3.601905 157 V 2.371173 3.779167 158 V 2.401511 3.844984 159 V 2.434357 3.875088 160 V 2.448095 3.771428 161 V 2.451441 3.854159 162 V 2.484081 3.927515 163 V 2.522258 3.909274 164 V 2.545381 4.007314 165 V 2.598901 4.362548 166 V 2.627408 4.427881 167 V 2.645179 4.262204 168 V 2.675686 4.223211 169 V 2.692959 4.304458 170 V 2.694419 4.369065 171 V 2.736155 4.291619 172 V 2.765935 4.303062 173 V 2.803892 4.577651 174 V 2.866869 4.485899 175 V 2.879950 4.651916 176 V 2.944567 4.768121 177 V 3.105765 4.916568 178 V 3.131196 4.838741 179 V 4.006233 10.862497 180 V 4.105770 10.794579 181 V 4.127664 10.147714 182 V 4.252021 10.394669 183 V 4.268089 10.250175 184 V 4.362065 10.479348 185 V 4.370173 10.258827 186 V 4.448575 10.340564 187 V 4.489345 10.367737 188 V 4.649654 10.705343 189 V 4.874508 11.552562 Total kinetic energy from orbitals= 4.958567618430D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C9H12O2|EM2815|12-M ar-2018|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,-2.1188838523,-0.7015593765,-0.6581972217|C,-1.1770839277,-1.36403 42613,0.114335099|C,-1.1751717099,1.3650231643,0.1184147072|C,-2.11790 18315,0.7061949877,-0.656093477|H,-2.6848189409,-1.2405456073,-1.41556 48268|H,-2.6830657383,1.2482302389,-1.4118597538|C,0.7394528592,-0.693 6197744,-0.999281129|H,0.4591348081,-1.3422242854,-1.8124514761|C,0.74 03107423,0.6955963879,-0.9971552521|H,0.4608599646,1.3469943846,-1.808 3886127|H,-1.0721618866,2.445265765,0.0260083083|H,-1.0755760227,-2.44 41337896,0.0186465574|C,-0.7289318376,0.7772803745,1.4416782793|H,0.25 4211443,1.1807276298,1.7079187013|H,-1.4182344441,1.1393283515,2.21713 64418|C,-0.7298621703,-0.7808968291,1.4392987591|H,0.2528658561,-1.186 3438809,1.7040212779|H,-1.4193705637,-1.1444963683,2.2138459261|O,1.82 38802631,1.147096601,-0.2473592327|O,1.8224673695,-1.1487352691,-0.250 8838184|C,2.4314858747,-0.0020831657,0.3350280961|H,2.2639282562,-0.00 36447347,1.4208421608|H,3.5082474887,-0.0024195428,0.1201164862||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=6.870e-009|RMSF=2.48 1e-006|Dipole=0.1111327,0.0000933,-0.1023359|Quadrupole=-1.0473329,-1. 3270848,2.3744177,-0.0030775,2.0474624,-0.0069629|PG=C01 [X(C9H12O2)]| |@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 1 hours 16 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:43:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1188838523,-0.7015593765,-0.6581972217 C,0,-1.1770839277,-1.3640342613,0.114335099 C,0,-1.1751717099,1.3650231643,0.1184147072 C,0,-2.1179018315,0.7061949877,-0.656093477 H,0,-2.6848189409,-1.2405456073,-1.4155648268 H,0,-2.6830657383,1.2482302389,-1.4118597538 C,0,0.7394528592,-0.6936197744,-0.999281129 H,0,0.4591348081,-1.3422242854,-1.8124514761 C,0,0.7403107423,0.6955963879,-0.9971552521 H,0,0.4608599646,1.3469943846,-1.8083886127 H,0,-1.0721618866,2.445265765,0.0260083083 H,0,-1.0755760227,-2.4441337896,0.0186465574 C,0,-0.7289318376,0.7772803745,1.4416782793 H,0,0.254211443,1.1807276298,1.7079187013 H,0,-1.4182344441,1.1393283515,2.2171364418 C,0,-0.7298621703,-0.7808968291,1.4392987591 H,0,0.2528658561,-1.1863438809,1.7040212779 H,0,-1.4193705637,-1.1444963683,2.2138459261 O,0,1.8238802631,1.147096601,-0.2473592327 O,0,1.8224673695,-1.1487352691,-0.2508838184 C,0,2.4314858747,-0.0020831657,0.3350280961 H,0,2.2639282562,-0.0036447347,1.4208421608 H,0,3.5082474887,-0.0024195428,0.1201164862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3158 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3503 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3502 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4545 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2856 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9682 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2215 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.253 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6557 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7167 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5331 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9722 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2224 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2493 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6505 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7258 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5323 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4537 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.779 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2862 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4722 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8147 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.889 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1135 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2785 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9921 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8178 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4756 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8862 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.111 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9927 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2777 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4933 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6838 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7311 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6697 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6643 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5103 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7301 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4903 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6876 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6652 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2796 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6688 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5201 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8826 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8829 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3908 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8871 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7876 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8871 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7871 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4739 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.5014 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4954 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2463 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6762 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4263 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8441 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5858 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4833 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1614 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1626 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0013 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9786 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5211 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0756 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9041 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4038 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0417 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5964 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9039 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6507 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6024 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5529 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0174 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0322 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9183 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.348 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5828 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6324 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.7973 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2524 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8364 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6789 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5901 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4325 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4787 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.524 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9749 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0793 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4073 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9084 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0373 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8999 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6012 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6554 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5744 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9954 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6219 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9302 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3605 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0222 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.619 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8112 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5714 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0008 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.176 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1485 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1716 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0052 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6807 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1483 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.675 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4385 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4547 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6626 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4417 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6618 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4491 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4784 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.8018 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0898 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0121 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7436 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7162 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7721 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0163 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5238 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6875 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5568 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0166 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0373 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6265 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.497 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.0681 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.7806 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0281 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.646 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0655 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.4308 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3854 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0659 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.4304 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.3861 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6378 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.3212 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3221 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6387 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6581 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118884 -0.701559 -0.658197 2 6 0 -1.177084 -1.364034 0.114335 3 6 0 -1.175172 1.365023 0.118415 4 6 0 -2.117902 0.706195 -0.656093 5 1 0 -2.684819 -1.240546 -1.415565 6 1 0 -2.683066 1.248230 -1.411860 7 6 0 0.739453 -0.693620 -0.999281 8 1 0 0.459135 -1.342224 -1.812451 9 6 0 0.740311 0.695596 -0.997155 10 1 0 0.460860 1.346994 -1.808389 11 1 0 -1.072162 2.445266 0.026008 12 1 0 -1.075576 -2.444134 0.018647 13 6 0 -0.728932 0.777280 1.441678 14 1 0 0.254211 1.180728 1.707919 15 1 0 -1.418234 1.139328 2.217136 16 6 0 -0.729862 -0.780897 1.439299 17 1 0 0.252866 -1.186344 1.704021 18 1 0 -1.419371 -1.144496 2.213846 19 8 0 1.823880 1.147097 -0.247359 20 8 0 1.822467 -1.148735 -0.250884 21 6 0 2.431486 -0.002083 0.335028 22 1 0 2.263928 -0.003645 1.420842 23 1 0 3.508247 -0.002420 0.120116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400934 2.729061 0.000000 4 C 1.407756 2.400947 1.386599 0.000000 5 H 1.088299 2.151536 3.379514 2.165177 0.000000 6 H 2.165176 3.379523 2.151540 1.088299 2.488779 7 C 2.878626 2.315753 3.025399 3.200271 3.492572 8 H 2.896366 2.527883 3.705184 3.489169 3.170537 9 C 3.200302 3.025540 2.315535 2.878509 3.956669 10 H 3.489211 3.705321 2.527745 2.896277 4.092062 11 H 3.386188 3.811768 1.089070 2.140841 4.273640 12 H 2.140835 1.089071 3.811765 3.386191 2.468856 13 C 2.920344 2.558888 1.515123 2.516930 4.007612 14 H 3.843578 3.326248 2.145606 3.382404 4.925100 15 H 3.485301 3.278224 2.124771 2.988744 4.523777 16 C 2.516975 1.515119 2.558908 2.920405 3.490470 17 H 3.382350 2.145561 3.326096 3.843486 4.285411 18 H 2.989004 2.124817 3.278438 3.485621 3.844894 19 O 4.373981 3.929680 3.029125 3.987368 5.233919 20 O 3.987495 3.029364 3.929530 4.373954 4.656237 21 C 4.709738 3.863340 3.863144 4.709661 5.547517 22 H 4.900870 3.924052 3.923898 4.900813 5.836542 23 H 5.723563 4.879176 4.878967 5.723477 6.499642 6 7 8 9 10 6 H 0.000000 7 C 3.956594 0.000000 8 H 4.091986 1.077271 0.000000 9 C 3.492405 1.389218 2.212799 0.000000 10 H 3.170372 2.212775 2.689222 1.077270 0.000000 11 H 2.468880 3.766400 4.479943 2.719056 2.630849 12 H 4.273631 2.719339 2.631057 3.766590 4.480106 13 C 3.490432 3.205929 4.061178 2.848378 3.507579 14 H 4.285460 3.328298 4.335930 2.790891 3.526296 15 H 3.844642 4.284934 5.091188 3.897164 4.447356 16 C 4.007676 2.848364 3.507518 3.205893 4.061184 17 H 4.924993 2.790589 3.525965 3.328011 4.335676 18 H 4.524136 3.897178 4.447353 4.284938 5.091283 19 O 4.656055 2.264863 3.241722 1.392900 2.081969 20 O 5.233845 1.392892 2.081972 2.264850 3.241676 21 C 5.547390 2.263091 3.209021 2.263083 3.208989 22 H 5.836449 2.942293 3.937418 2.942288 3.937412 23 H 6.499495 3.065458 3.850582 3.065452 3.850535 11 12 13 14 15 11 H 0.000000 12 H 4.889406 0.000000 13 C 2.214521 3.538741 0.000000 14 H 2.487397 4.214451 1.095548 0.000000 15 H 2.574156 4.218053 1.098887 1.748740 0.000000 16 C 3.538740 2.214527 1.558179 2.211002 2.183152 17 H 4.214263 2.487425 2.211011 2.367075 2.909401 18 H 4.218244 2.574131 2.183157 2.909210 2.283827 19 O 3.185441 4.623261 3.083255 2.507609 4.072482 20 O 4.623028 3.185806 3.617173 3.423847 4.672099 21 C 4.284922 4.285229 3.438070 2.832736 4.434580 22 H 4.367175 4.367428 3.093136 2.350343 3.936851 23 H 5.194244 5.194584 4.506456 3.809160 5.474605 16 17 18 19 20 16 C 0.000000 17 H 1.095545 0.000000 18 H 1.098886 1.748727 0.000000 19 O 3.617122 3.423582 4.672002 0.000000 20 O 3.083246 2.507333 4.072398 2.295835 0.000000 21 C 3.438035 2.832490 4.434429 1.424420 1.424432 22 H 3.093096 2.350179 3.936634 2.073823 2.073834 23 H 4.506422 3.808929 5.474437 2.072081 2.072085 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.097999 1.800061 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109704 -0.703744 -0.726725 2 6 0 -1.194170 -1.364537 0.078145 3 6 0 -1.193939 1.364524 0.078335 4 6 0 -2.109589 0.704012 -0.726628 5 1 0 -2.649422 -1.244159 -1.502000 6 1 0 -2.649201 1.244620 -1.501842 7 6 0 0.758520 -0.694538 -0.971051 8 1 0 0.506204 -1.344475 -1.792288 9 6 0 0.758520 0.694680 -0.970909 10 1 0 0.506271 1.344748 -1.792064 11 1 0 -1.088476 2.444697 -0.012102 12 1 0 -1.088876 -2.444710 -0.012495 13 6 0 -0.792331 0.778946 1.416770 14 1 0 0.181027 1.183376 1.715491 15 1 0 -1.507646 1.141678 2.167971 16 6 0 -0.792300 -0.779234 1.416617 17 1 0 0.181151 -1.183699 1.714978 18 1 0 -1.507379 -1.142150 2.167951 19 8 0 1.815882 1.147916 -0.185586 20 8 0 1.815887 -1.147919 -0.185832 21 6 0 2.404113 -0.000058 0.418661 22 1 0 2.199965 -0.000171 1.498195 23 1 0 3.487521 -0.000040 0.240253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100663 1.0127357 0.9486764 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986763209652 -1.329884121788 -1.373311043367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986763209652 -1.329884121788 -1.373311043367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986763209652 -1.329884121788 -1.373311043367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986763209652 -1.329884121788 -1.373311043367 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256653815154 -2.578601472490 0.147672968999 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 -2.256653815154 -2.578601472490 0.147672968999 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 -2.256653815154 -2.578601472490 0.147672968999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256653815154 -2.578601472490 0.147672968999 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256217397759 2.578576660089 0.148032091984 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 -2.256217397759 2.578576660089 0.148032091984 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 -2.256217397759 2.578576660089 0.148032091984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256217397759 2.578576660089 0.148032091984 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986546309708 1.330389691399 -1.373127350656 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 -3.986546309708 1.330389691399 -1.373127350656 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 -3.986546309708 1.330389691399 -1.373127350656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986546309708 1.330389691399 -1.373127350656 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006681765360 -2.351119627625 -2.838368481249 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 -5.006681765360 -2.351119627625 -2.838368481249 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006265139486 2.351991478544 -2.838069358966 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 -5.006265139486 2.351991478544 -2.838069358966 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433394936124 -1.312485776394 -1.835021226808 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 1.433394936124 -1.312485776394 -1.835021226808 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 1.433394936124 -1.312485776394 -1.835021226808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433394936124 -1.312485776394 -1.835021226808 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956586137336 -2.540688891313 -3.386934311342 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 0.956586137336 -2.540688891313 -3.386934311342 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433395769225 1.312755870416 -1.834752931452 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 1.433395769225 1.312755870416 -1.834752931452 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 1.433395769225 1.312755870416 -1.834752931452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433395769225 1.312755870416 -1.834752931452 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956712878621 2.541204732641 -3.386509740399 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 0.956712878621 2.541204732641 -3.386509740399 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056921828117 4.619806955042 -0.022869898276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.056921828117 4.619806955042 -0.022869898276 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057678052071 -4.619831822309 -0.023612073133 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 -2.057678052071 -4.619831822309 -0.023612073133 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497289528077 1.471993872155 2.677307224316 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 -1.497289528077 1.471993872155 2.677307224316 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 -1.497289528077 1.471993872155 2.677307224316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497289528077 1.471993872155 2.677307224316 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342090823621 2.236256586273 3.241808295597 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 0.342090823621 2.236256586273 3.241808295597 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.849037813544 2.157457891155 4.096871528742 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 -2.849037813544 2.157457891155 4.096871528742 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497230549340 -1.472538252646 2.677017612627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497230549340 -1.472538252646 2.677017612627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497230549340 -1.472538252646 2.677017612627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497230549340 -1.472538252646 2.677017612627 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.342326342134 -2.236866980832 3.240838880423 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 0.342326342134 -2.236866980832 3.240838880423 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.848534342692 -2.158350348928 4.096833921266 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 -2.848534342692 -2.158350348928 4.096833921266 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431519848385 2.169246899420 -0.350706397990 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 3.431519848385 2.169246899420 -0.350706397990 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 3.431519848385 2.169246899420 -0.350706397990 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431519848385 2.169246899420 -0.350706397990 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431528359646 -2.169252491646 -0.351170895375 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 3.431528359646 -2.169252491646 -0.351170895375 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 3.431528359646 -2.169252491646 -0.351170895375 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431528359646 -2.169252491646 -0.351170895375 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543114609306 -0.000109047364 0.791155501739 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 4.543114609306 -0.000109047364 0.791155501739 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 4.543114609306 -0.000109047364 0.791155501739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543114609306 -0.000109047364 0.791155501739 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.157330704785 -0.000323934090 2.831179183725 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 4.157330704785 -0.000323934090 2.831179183725 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590459360732 -0.000075841013 0.454013316248 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 6.590459360732 -0.000075841013 0.454013316248 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5329557379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16021 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27990 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13120 4.00623 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48934 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00007 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00001 0.00024 -0.00002 -0.00054 8 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00005 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00005 -0.00079 0.00147 0.00369 22 3PX -0.00004 -0.00012 -0.00019 0.00090 0.00076 23 3PY 0.00049 -0.00004 -0.00067 0.00036 0.00137 24 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ 0.00001 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00080 0.00083 -0.00079 0.00149 -0.00368 37 3PX -0.00006 -0.00011 -0.00019 0.00090 -0.00076 38 3PY 0.00038 -0.00031 0.00067 -0.00037 0.00137 39 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 47 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00080 -0.00086 0.00019 0.00040 0.00110 52 3PX 0.00033 -0.00033 0.00024 -0.00002 0.00054 53 3PY -0.00027 -0.00001 -0.00025 0.00017 -0.00035 54 3PZ 0.00023 -0.00016 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70042 0.70398 66 2S 0.00026 0.00017 -0.00038 0.03452 0.03568 67 2PX 0.00026 0.00006 0.00006 0.00041 0.00036 68 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 69 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 70 3S -0.00217 -0.00062 0.00089 -0.00711 -0.01901 71 3PX -0.00111 -0.00004 0.00066 0.00005 -0.00024 72 3PY 0.00057 0.00030 0.00057 0.00048 -0.00480 73 3PZ -0.00097 0.00005 0.00080 -0.00080 -0.00265 74 4XX 0.00012 0.00001 0.00007 -0.00638 -0.00613 75 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 76 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 77 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 78 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 79 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 80 8 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 81 2S -0.00001 0.00012 0.00039 0.00139 0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.70364 -0.70076 83 2S -0.00006 0.00030 -0.00038 0.03468 -0.03553 84 2PX -0.00014 0.00022 0.00006 0.00041 -0.00036 85 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 86 2PZ -0.00011 0.00018 0.00002 0.00061 -0.00067 87 3S 0.00113 -0.00196 0.00089 -0.00720 0.01898 88 3PX 0.00077 -0.00080 0.00066 0.00005 0.00024 89 3PY 0.00020 -0.00061 -0.00057 -0.00046 -0.00480 90 3PZ 0.00073 -0.00063 0.00080 -0.00081 0.00264 91 4XX -0.00008 0.00009 0.00007 -0.00640 0.00610 92 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 93 4ZZ -0.00005 0.00004 -0.00003 -0.00636 0.00603 94 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 95 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 96 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 97 10 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 98 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 106 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 107 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 108 3S 0.00046 0.00017 0.00051 -0.00023 -0.00029 109 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 110 3PY -0.00014 0.00014 0.00001 -0.00019 0.00084 111 3PZ -0.00039 0.00025 -0.00041 -0.00027 0.00056 112 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 116 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 117 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 118 14 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 119 2S 0.00016 -0.00041 0.00010 -0.00027 0.00023 120 15 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 121 2S 0.00010 -0.00008 0.00012 0.00049 -0.00082 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 123 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 124 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 125 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 126 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 127 3S -0.00022 0.00045 0.00051 -0.00023 0.00029 128 3PX 0.00008 0.00009 0.00001 0.00054 0.00141 129 3PY -0.00020 -0.00001 -0.00001 0.00019 0.00084 130 3PZ 0.00045 -0.00009 -0.00041 -0.00027 -0.00057 131 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 132 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 133 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 135 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 136 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 137 17 H 1S 0.00010 0.00000 -0.00007 -0.00004 -0.00018 138 2S -0.00041 -0.00018 0.00010 -0.00027 -0.00023 139 18 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 140 2S -0.00012 0.00001 0.00012 0.00049 0.00083 141 19 O 1S -0.38827 0.91362 -0.00007 -0.00003 0.00014 142 2S -0.01001 0.02371 0.00001 0.00009 0.00035 143 2PX 0.00010 -0.00024 -0.00009 0.00008 -0.00006 144 2PY 0.00037 -0.00080 0.00000 -0.00004 -0.00003 145 2PZ 0.00005 -0.00008 -0.00006 0.00006 -0.00002 146 3S -0.00534 0.01207 0.00114 0.00001 -0.00352 147 3PX 0.00024 -0.00028 0.00053 -0.00028 0.00045 148 3PY 0.00006 -0.00039 0.00039 0.00072 0.00031 149 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 150 4XX 0.00324 -0.00756 -0.00010 -0.00015 0.00038 151 4YY 0.00321 -0.00766 -0.00050 -0.00004 0.00038 152 4ZZ 0.00324 -0.00756 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 154 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 155 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 156 20 O 1S 0.91362 0.38828 -0.00007 -0.00003 -0.00014 157 2S 0.02366 0.01012 0.00001 0.00009 -0.00035 158 2PX -0.00024 -0.00010 -0.00009 0.00008 0.00006 159 2PY 0.00082 0.00032 0.00000 0.00004 -0.00003 160 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 161 3S 0.01222 0.00499 0.00114 -0.00001 0.00351 162 3PX -0.00037 -0.00004 0.00053 -0.00028 -0.00045 163 3PY 0.00031 0.00024 -0.00039 -0.00072 0.00031 164 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 165 4XX -0.00757 -0.00319 -0.00010 -0.00015 -0.00038 166 4YY -0.00763 -0.00328 -0.00050 -0.00004 -0.00038 167 4ZZ -0.00758 -0.00320 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 169 4XZ -0.00003 -0.00004 -0.00020 -0.00032 -0.00037 170 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00013 0.00033 0.04864 -0.00058 0.00000 173 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 174 2PY -0.00039 0.00016 0.00000 0.00000 0.00008 175 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 176 3S -0.00107 -0.00265 -0.01350 0.00274 0.00001 177 3PX 0.00016 0.00040 0.00060 -0.00136 0.00000 178 3PY 0.00105 -0.00043 0.00000 0.00000 0.00025 179 3PZ 0.00022 0.00054 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 182 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 184 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 185 4YZ 0.00015 -0.00006 0.00000 0.00000 0.00003 186 22 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 187 2S 0.00006 0.00015 0.00276 -0.00005 0.00000 188 23 H 1S 0.00007 0.00016 -0.00018 -0.00007 0.00000 189 2S 0.00005 0.00012 0.00240 0.00015 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 1 1 C 1S -0.01114 0.01268 -0.00068 -0.00057 0.70474 2 2S -0.00008 0.00020 -0.00022 -0.00022 0.03500 3 2PX -0.00001 -0.00013 -0.00005 -0.00008 0.00024 4 2PY -0.00014 0.00007 -0.00007 0.00004 -0.00013 5 2PZ 0.00012 -0.00017 -0.00010 -0.00007 -0.00002 6 3S -0.01056 0.00379 0.00052 0.00042 -0.00769 7 3PX -0.00395 0.00138 0.00034 0.00050 -0.00093 8 3PY -0.00109 -0.00037 -0.00003 -0.00006 0.00066 9 3PZ -0.00425 0.00131 0.00032 0.00030 -0.00043 10 4XX 0.00021 -0.00024 -0.00007 -0.00004 -0.00674 11 4YY 0.00029 -0.00023 -0.00002 -0.00003 -0.00679 12 4ZZ 0.00023 -0.00028 -0.00004 -0.00003 -0.00667 13 4XY -0.00009 0.00013 -0.00007 -0.00002 -0.00001 14 4XZ 0.00003 -0.00003 0.00005 0.00004 0.00011 15 4YZ -0.00009 0.00009 0.00000 0.00005 0.00001 16 2 C 1S -0.66585 0.73650 -0.01393 -0.01388 -0.01240 17 2S -0.03467 0.03694 -0.00083 -0.00073 -0.00084 18 2PX -0.00031 0.00013 -0.00001 0.00004 0.00019 19 2PY -0.00052 0.00014 -0.00005 0.00002 -0.00009 20 2PZ -0.00005 0.00000 -0.00012 0.00008 0.00010 21 3S 0.02142 -0.01364 0.00284 0.00392 0.00252 22 3PX -0.00039 -0.00017 0.00061 0.00048 -0.00093 23 3PY 0.00659 -0.00146 0.00038 0.00097 0.00061 24 3PZ 0.00040 -0.00007 0.00167 0.00178 -0.00083 25 4XX 0.00563 -0.00670 -0.00001 0.00007 -0.00002 26 4YY 0.00553 -0.00650 0.00008 0.00004 0.00009 27 4ZZ 0.00568 -0.00663 -0.00013 -0.00010 0.00000 28 4XY 0.00004 -0.00010 -0.00003 -0.00007 0.00003 29 4XZ -0.00003 0.00016 -0.00004 -0.00002 -0.00008 30 4YZ 0.00003 -0.00004 -0.00006 -0.00003 0.00001 31 3 C 1S 0.73679 0.66552 -0.01404 0.01377 -0.01230 32 2S 0.03822 0.03325 -0.00083 0.00072 -0.00083 33 2PX 0.00032 0.00009 -0.00001 -0.00004 0.00019 34 2PY -0.00053 -0.00009 0.00005 0.00002 0.00009 35 2PZ 0.00005 -0.00001 -0.00012 -0.00008 0.00010 36 3S -0.02268 -0.01141 0.00287 -0.00390 0.00248 37 3PX 0.00037 -0.00021 0.00061 -0.00047 -0.00092 38 3PY 0.00671 0.00078 -0.00039 0.00097 -0.00060 39 3PZ -0.00041 -0.00003 0.00168 -0.00177 -0.00083 40 4XX -0.00628 -0.00610 -0.00001 -0.00007 -0.00002 41 4YY -0.00616 -0.00590 0.00008 -0.00004 0.00009 42 4ZZ -0.00632 -0.00602 -0.00013 0.00010 0.00000 43 4XY 0.00005 0.00009 0.00003 -0.00007 -0.00003 44 4XZ 0.00005 0.00016 -0.00004 0.00002 -0.00008 45 4YZ 0.00003 0.00003 0.00006 -0.00003 -0.00001 46 4 C 1S 0.01236 0.01149 -0.00068 0.00056 0.69884 47 2S 0.00010 0.00019 -0.00022 0.00022 0.03470 48 2PX 0.00000 -0.00013 -0.00005 0.00008 0.00024 49 2PY -0.00015 -0.00006 0.00007 0.00004 0.00014 50 2PZ -0.00014 -0.00015 -0.00011 0.00007 -0.00002 51 3S 0.01089 0.00271 0.00053 -0.00042 -0.00755 52 3PX 0.00407 0.00098 0.00034 -0.00050 -0.00091 53 3PY -0.00105 0.00048 0.00003 -0.00006 -0.00069 54 3PZ 0.00436 0.00088 0.00033 -0.00030 -0.00041 55 4XX -0.00023 -0.00022 -0.00007 0.00004 -0.00669 56 4YY -0.00031 -0.00020 -0.00002 0.00003 -0.00674 57 4ZZ -0.00026 -0.00025 -0.00004 0.00003 -0.00662 58 4XY -0.00010 -0.00012 0.00007 -0.00002 0.00000 59 4XZ -0.00004 -0.00003 0.00005 -0.00004 0.00011 60 4YZ -0.00009 -0.00008 0.00000 0.00005 -0.00001 61 5 H 1S -0.00007 -0.00007 0.00001 0.00001 -0.00031 62 2S -0.00112 0.00036 0.00026 0.00024 0.00135 63 6 H 1S 0.00006 -0.00007 0.00001 -0.00001 -0.00031 64 2S 0.00115 0.00024 0.00026 -0.00024 0.00134 65 7 C 1S 0.00019 -0.00011 0.00002 -0.00002 0.00002 66 2S 0.00124 -0.00064 -0.00013 -0.00039 -0.00005 67 2PX -0.00019 0.00011 0.00004 0.00004 0.00015 68 2PY -0.00009 -0.00004 -0.00016 0.00001 0.00000 69 2PZ 0.00006 -0.00003 -0.00015 -0.00021 0.00000 70 3S -0.00910 0.00292 0.00023 0.00368 -0.00015 71 3PX 0.00088 -0.00056 0.00033 0.00112 -0.00081 72 3PY -0.00200 -0.00048 0.00048 0.00201 0.00015 73 3PZ -0.00313 0.00082 0.00080 0.00242 -0.00039 74 4XX 0.00005 -0.00003 -0.00012 -0.00011 -0.00014 75 4YY 0.00024 -0.00017 -0.00008 -0.00005 -0.00006 76 4ZZ 0.00023 -0.00017 -0.00008 -0.00012 -0.00013 77 4XY 0.00005 0.00007 -0.00002 -0.00005 0.00006 78 4XZ 0.00002 -0.00007 0.00005 0.00009 -0.00008 79 4YZ -0.00004 -0.00005 -0.00006 0.00004 0.00006 80 8 H 1S 0.00021 -0.00015 0.00008 0.00014 -0.00011 81 2S -0.00041 -0.00026 0.00057 0.00118 -0.00007 82 9 C 1S -0.00020 -0.00009 0.00002 0.00002 0.00002 83 2S -0.00130 -0.00052 -0.00014 0.00039 -0.00005 84 2PX 0.00020 0.00009 0.00004 -0.00004 0.00014 85 2PY -0.00009 0.00005 0.00016 0.00001 0.00000 86 2PZ -0.00006 -0.00003 -0.00016 0.00021 -0.00001 87 3S 0.00935 0.00199 0.00026 -0.00368 -0.00014 88 3PX -0.00093 -0.00047 0.00034 -0.00111 -0.00079 89 3PY -0.00194 0.00068 -0.00050 0.00201 -0.00015 90 3PZ 0.00320 0.00050 0.00082 -0.00242 -0.00038 91 4XX -0.00005 -0.00003 -0.00012 0.00011 -0.00014 92 4YY -0.00026 -0.00015 -0.00008 0.00005 -0.00006 93 4ZZ -0.00025 -0.00015 -0.00008 0.00012 -0.00013 94 4XY 0.00005 -0.00007 0.00002 -0.00005 -0.00006 95 4XZ -0.00003 -0.00006 0.00005 -0.00009 -0.00008 96 4YZ -0.00004 0.00006 0.00005 0.00004 -0.00006 97 10 H 1S -0.00023 -0.00013 0.00008 -0.00014 -0.00011 98 2S 0.00038 -0.00030 0.00058 -0.00118 -0.00007 99 11 H 1S -0.00021 -0.00011 -0.00011 0.00006 -0.00004 100 2S 0.00034 0.00167 -0.00002 0.00006 0.00009 101 12 H 1S 0.00020 -0.00013 -0.00011 -0.00006 -0.00004 102 2S -0.00016 0.00170 -0.00002 -0.00006 0.00009 103 13 C 1S 0.01436 0.01313 0.70483 -0.69937 0.00037 104 2S 0.00037 0.00049 0.03544 -0.03588 -0.00015 105 2PX 0.00011 0.00003 0.00001 -0.00002 0.00010 106 2PY -0.00007 0.00000 0.00003 0.00003 0.00004 107 2PZ -0.00022 0.00006 -0.00014 0.00020 0.00004 108 3S 0.00768 0.00239 -0.01076 0.01968 0.00035 109 3PX -0.00215 -0.00028 -0.00002 0.00000 -0.00037 110 3PY -0.00035 0.00043 -0.00119 -0.00268 0.00002 111 3PZ -0.00309 -0.00112 0.00086 -0.00191 -0.00019 112 4XX -0.00017 -0.00023 -0.00630 0.00599 -0.00007 113 4YY -0.00022 -0.00024 -0.00666 0.00595 -0.00005 114 4ZZ -0.00020 -0.00032 -0.00639 0.00609 0.00000 115 4XY 0.00005 0.00003 0.00000 0.00000 -0.00001 116 4XZ -0.00008 -0.00006 -0.00003 0.00004 0.00004 117 4YZ 0.00016 0.00016 0.00006 0.00005 -0.00002 118 14 H 1S -0.00013 -0.00009 -0.00010 -0.00031 0.00001 119 2S 0.00060 0.00007 0.00221 -0.00211 0.00030 120 15 H 1S -0.00040 -0.00010 -0.00009 -0.00020 -0.00005 121 2S -0.00013 0.00015 0.00178 -0.00177 -0.00013 122 16 C 1S -0.01296 0.01452 0.69912 0.70507 0.00037 123 2S -0.00032 0.00052 0.03515 0.03617 -0.00015 124 2PX -0.00010 0.00004 0.00001 0.00002 0.00010 125 2PY -0.00007 0.00001 -0.00003 0.00003 -0.00004 126 2PZ 0.00023 0.00004 -0.00014 -0.00020 0.00004 127 3S -0.00740 0.00315 -0.01060 -0.01977 0.00034 128 3PX 0.00211 -0.00049 -0.00002 0.00000 -0.00037 129 3PY -0.00039 -0.00039 0.00122 -0.00267 -0.00002 130 3PZ 0.00296 -0.00143 0.00085 0.00192 -0.00019 131 4XX 0.00014 -0.00024 -0.00625 -0.00604 -0.00007 132 4YY 0.00020 -0.00026 -0.00661 -0.00600 -0.00005 133 4ZZ 0.00017 -0.00034 -0.00634 -0.00614 0.00000 134 4XY 0.00005 -0.00003 0.00000 0.00000 0.00001 135 4XZ 0.00007 -0.00006 -0.00003 -0.00004 0.00004 136 4YZ 0.00015 -0.00017 -0.00006 0.00005 0.00002 137 17 H 1S 0.00012 -0.00010 -0.00010 0.00031 0.00001 138 2S -0.00059 0.00013 0.00219 0.00212 0.00031 139 18 H 1S 0.00039 -0.00014 -0.00009 0.00020 -0.00005 140 2S 0.00014 0.00013 0.00177 0.00178 -0.00014 141 19 O 1S 0.00011 0.00002 0.00006 -0.00003 -0.00004 142 2S 0.00051 0.00011 0.00028 -0.00016 -0.00019 143 2PX -0.00008 -0.00003 -0.00001 -0.00002 0.00000 144 2PY -0.00003 0.00000 -0.00002 -0.00003 0.00001 145 2PZ 0.00002 -0.00003 0.00002 0.00001 0.00003 146 3S -0.00311 -0.00059 -0.00150 0.00145 0.00101 147 3PX 0.00133 0.00041 0.00023 -0.00052 -0.00029 148 3PY 0.00048 -0.00012 0.00044 -0.00020 -0.00015 149 3PZ 0.00023 0.00025 -0.00014 -0.00022 -0.00032 150 4XX 0.00012 0.00002 0.00016 0.00001 -0.00008 151 4YY 0.00032 0.00008 0.00011 -0.00007 -0.00011 152 4ZZ 0.00036 0.00011 0.00019 -0.00006 -0.00009 153 4XY -0.00006 -0.00001 -0.00004 0.00004 0.00004 154 4XZ -0.00002 -0.00002 0.00000 -0.00002 0.00005 155 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 156 20 O 1S -0.00010 0.00004 0.00006 0.00003 -0.00004 157 2S -0.00050 0.00016 0.00028 0.00016 -0.00019 158 2PX 0.00007 -0.00004 -0.00001 0.00002 0.00000 159 2PY -0.00003 0.00000 0.00002 -0.00003 -0.00001 160 2PZ -0.00002 -0.00002 0.00002 0.00000 0.00003 161 3S 0.00304 -0.00090 -0.00149 -0.00146 0.00103 162 3PX -0.00128 0.00054 0.00023 0.00053 -0.00029 163 3PY 0.00049 0.00007 -0.00044 -0.00020 0.00015 164 3PZ -0.00020 0.00027 -0.00015 0.00022 -0.00032 165 4XX -0.00012 0.00003 0.00016 -0.00001 -0.00008 166 4YY -0.00031 0.00011 0.00011 0.00007 -0.00012 167 4ZZ -0.00035 0.00015 0.00019 0.00006 -0.00009 168 4XY -0.00006 0.00001 0.00004 0.00004 -0.00004 169 4XZ 0.00002 -0.00002 0.00000 0.00002 0.00006 170 4YZ 0.00000 -0.00001 -0.00001 0.00004 -0.00004 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00001 0.00018 -0.00003 0.00000 -0.00008 173 2PX -0.00001 -0.00011 0.00002 0.00000 0.00000 174 2PY 0.00012 -0.00001 0.00000 -0.00002 0.00000 175 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 176 3S -0.00004 -0.00087 0.00104 0.00000 0.00030 177 3PX 0.00003 0.00065 -0.00041 0.00000 0.00000 178 3PY -0.00024 0.00001 0.00000 0.00026 0.00000 179 3PZ -0.00001 -0.00018 0.00032 0.00000 -0.00006 180 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 181 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 182 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 183 4XY -0.00005 0.00000 0.00000 -0.00003 0.00000 184 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00000 185 4YZ 0.00004 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 0.00009 -0.00004 0.00000 0.00001 187 2S 0.00002 0.00031 -0.00076 0.00000 -0.00006 188 23 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 189 2S -0.00001 -0.00026 0.00013 0.00000 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 1 1 C 1S -0.69913 -0.00034 -0.00002 -0.09538 0.01854 2 2S -0.03543 0.00232 -0.00271 0.18221 -0.03476 3 2PX -0.00026 0.00108 -0.00075 0.03994 -0.00118 4 2PY -0.00029 0.00042 0.00050 0.02997 -0.00676 5 2PZ -0.00005 0.00015 -0.00009 0.03308 -0.00784 6 3S 0.01695 -0.00444 0.02195 0.11188 -0.03009 7 3PX 0.00239 -0.00291 0.00854 0.00064 -0.00202 8 3PY 0.00338 -0.00016 0.01026 0.00183 -0.00013 9 3PZ 0.00171 -0.00115 0.00564 -0.00174 -0.00222 10 4XX 0.00643 0.00025 -0.00018 -0.00440 0.00179 11 4YY 0.00608 0.00030 -0.00009 0.00298 -0.00056 12 4ZZ 0.00634 0.00041 -0.00045 -0.00337 0.00066 13 4XY 0.00012 0.00008 0.00026 -0.00028 0.00023 14 4XZ -0.00014 -0.00007 0.00015 0.00711 -0.00167 15 4YZ 0.00004 0.00005 0.00006 0.00046 -0.00014 16 2 C 1S 0.01200 -0.00188 0.00246 -0.09139 0.01323 17 2S 0.00074 0.00225 -0.00017 0.17062 -0.02628 18 2PX -0.00009 0.00154 -0.00109 -0.02431 0.01434 19 2PY 0.00010 0.00063 0.00058 0.04654 -0.00801 20 2PZ -0.00002 -0.00023 0.00070 0.00318 -0.01050 21 3S -0.00445 0.00685 -0.02163 0.13186 -0.01331 22 3PX 0.00093 0.00007 -0.00423 -0.00049 0.00160 23 3PY -0.00161 0.00219 -0.01160 0.01392 0.00134 24 3PZ 0.00060 -0.00034 -0.00365 0.00078 -0.00606 25 4XX 0.00009 0.00010 0.00015 -0.00551 0.00153 26 4YY 0.00006 -0.00028 0.00082 0.00087 -0.00027 27 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 28 4XY -0.00005 0.00001 -0.00005 -0.00343 0.00112 29 4XZ 0.00016 0.00007 -0.00012 0.00599 -0.00192 30 4YZ -0.00006 -0.00001 -0.00009 0.00073 -0.00092 31 3 C 1S -0.01210 -0.00188 -0.00246 -0.09140 0.01321 32 2S -0.00074 0.00225 0.00017 0.17063 -0.02625 33 2PX 0.00009 0.00154 0.00109 -0.02432 0.01434 34 2PY 0.00010 -0.00063 0.00058 -0.04654 0.00801 35 2PZ 0.00002 -0.00023 -0.00070 0.00317 -0.01051 36 3S 0.00447 0.00685 0.02164 0.13187 -0.01328 37 3PX -0.00093 0.00007 0.00423 -0.00049 0.00160 38 3PY -0.00162 -0.00219 -0.01160 -0.01393 -0.00134 39 3PZ -0.00061 -0.00034 0.00364 0.00078 -0.00607 40 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY -0.00005 -0.00001 -0.00005 0.00343 -0.00111 44 4XZ -0.00016 0.00007 0.00012 0.00599 -0.00192 45 4YZ -0.00006 0.00001 -0.00009 -0.00074 0.00092 46 4 C 1S 0.70503 -0.00034 0.00002 -0.09538 0.01854 47 2S 0.03572 0.00232 0.00271 0.18221 -0.03475 48 2PX 0.00026 0.00108 0.00075 0.03994 -0.00117 49 2PY -0.00029 -0.00042 0.00050 -0.02998 0.00677 50 2PZ 0.00005 0.00015 0.00009 0.03308 -0.00783 51 3S -0.01701 -0.00444 -0.02195 0.11188 -0.03009 52 3PX -0.00240 -0.00292 -0.00854 0.00063 -0.00202 53 3PY 0.00337 0.00016 0.01026 -0.00183 0.00014 54 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 55 4XX -0.00649 0.00025 0.00018 -0.00440 0.00179 56 4YY -0.00614 0.00030 0.00009 0.00298 -0.00056 57 4ZZ -0.00640 0.00041 0.00045 -0.00337 0.00066 58 4XY 0.00012 -0.00008 0.00026 0.00028 -0.00023 59 4XZ 0.00014 -0.00007 -0.00015 0.00711 -0.00167 60 4YZ 0.00004 -0.00005 0.00006 -0.00046 0.00014 61 5 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00830 62 2S -0.00074 -0.00043 0.00320 0.00181 -0.00145 63 6 H 1S -0.00025 0.00012 -0.00004 0.03708 -0.00829 64 2S 0.00075 -0.00043 -0.00320 0.00181 -0.00145 65 7 C 1S -0.00001 -0.05621 0.04408 -0.02570 -0.12240 66 2S -0.00003 0.10426 -0.08664 0.05206 0.24580 67 2PX -0.00007 0.05979 -0.06053 -0.01488 0.02205 68 2PY -0.00003 0.00911 0.04361 0.01419 0.06650 69 2PZ -0.00003 0.04383 -0.04454 0.00150 -0.00991 70 3S 0.00084 0.03495 0.00909 0.03217 0.17210 71 3PX 0.00159 -0.00366 0.01821 -0.00320 -0.00226 72 3PY 0.00011 -0.00021 0.01692 0.00195 0.01028 73 3PZ 0.00139 -0.00408 0.02569 -0.00106 -0.00590 74 4XX 0.00011 0.00382 -0.00644 -0.00140 -0.00970 75 4YY 0.00005 -0.00147 0.00861 0.00137 0.00604 76 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 77 4XY 0.00002 -0.00226 0.00613 -0.00011 -0.00065 78 4XZ 0.00007 0.01131 -0.01155 -0.00055 0.00474 79 4YZ -0.00005 -0.00084 0.00358 0.00100 0.00231 80 8 H 1S 0.00023 0.01251 -0.01447 0.01509 0.06813 81 2S 0.00031 -0.00346 0.00848 0.00255 0.01258 82 9 C 1S 0.00001 -0.05621 -0.04408 -0.02571 -0.12241 83 2S 0.00003 0.10426 0.08664 0.05207 0.24580 84 2PX 0.00007 0.05979 0.06053 -0.01488 0.02205 85 2PY -0.00003 -0.00912 0.04360 -0.01419 -0.06650 86 2PZ 0.00003 0.04382 0.04455 0.00150 -0.00992 87 3S -0.00084 0.03495 -0.00910 0.03217 0.17211 88 3PX -0.00159 -0.00366 -0.01821 -0.00320 -0.00226 89 3PY 0.00011 0.00021 0.01692 -0.00195 -0.01028 90 3PZ -0.00139 -0.00408 -0.02568 -0.00107 -0.00590 91 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 92 4YY -0.00005 -0.00147 -0.00861 0.00137 0.00604 93 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 94 4XY 0.00002 0.00226 0.00613 0.00011 0.00065 95 4XZ -0.00007 0.01131 0.01155 -0.00055 0.00474 96 4YZ -0.00005 0.00084 0.00358 -0.00099 -0.00231 97 10 H 1S -0.00023 0.01251 0.01447 0.01509 0.06814 98 2S -0.00031 -0.00346 -0.00847 0.00255 0.01258 99 11 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00454 100 2S 0.00013 0.00104 0.00364 0.00636 0.00024 101 12 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00455 102 2S -0.00012 0.00104 -0.00364 0.00635 0.00024 103 13 C 1S 0.00027 -0.00166 -0.00115 -0.08158 0.02465 104 2S -0.00014 0.00239 0.00198 0.15286 -0.04710 105 2PX 0.00008 0.00108 0.00111 -0.01409 0.00546 106 2PY -0.00003 0.00017 0.00083 -0.01819 0.00662 107 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 108 3S -0.00017 -0.00019 -0.00794 0.11365 -0.03488 109 3PX -0.00035 0.00161 0.00279 -0.00242 0.00123 110 3PY -0.00006 -0.00162 -0.00171 -0.00282 0.00328 111 3PZ -0.00004 -0.00105 0.00241 -0.00208 0.00027 112 4XX -0.00005 0.00007 0.00018 -0.00223 0.00040 113 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 114 4ZZ -0.00001 -0.00021 -0.00035 0.00107 0.00072 115 4XY 0.00004 0.00001 0.00000 -0.00006 -0.00006 116 4XZ 0.00002 -0.00030 -0.00037 0.00194 -0.00065 117 4YZ 0.00001 -0.00008 -0.00004 -0.00015 -0.00012 118 14 H 1S 0.00002 0.00209 0.00254 0.03706 -0.01329 119 2S 0.00033 0.00186 0.00187 0.00200 -0.00618 120 15 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01537 121 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 122 16 C 1S -0.00026 -0.00166 0.00115 -0.08158 0.02466 123 2S 0.00014 0.00239 -0.00198 0.15285 -0.04711 124 2PX -0.00007 0.00108 -0.00111 -0.01409 0.00546 125 2PY -0.00003 -0.00017 0.00083 0.01820 -0.00662 126 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00014 127 3S 0.00017 -0.00019 0.00794 0.11365 -0.03489 128 3PX 0.00035 0.00161 -0.00280 -0.00241 0.00123 129 3PY -0.00006 0.00162 -0.00171 0.00282 -0.00327 130 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00027 131 4XX 0.00005 0.00007 -0.00018 -0.00223 0.00040 132 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 133 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 134 4XY 0.00004 -0.00001 0.00000 0.00006 0.00006 135 4XZ -0.00002 -0.00030 0.00037 0.00194 -0.00065 136 4YZ 0.00001 0.00008 -0.00004 0.00015 0.00012 137 17 H 1S -0.00002 0.00209 -0.00254 0.03706 -0.01329 138 2S -0.00032 0.00186 -0.00187 0.00200 -0.00618 139 18 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01538 140 2S 0.00007 0.00121 -0.00136 0.00321 -0.00367 141 19 O 1S -0.00006 -0.13125 -0.15242 0.00883 0.01419 142 2S -0.00030 0.28412 0.33479 -0.02049 -0.03359 143 2PX 0.00002 -0.02241 -0.03039 -0.02009 -0.12267 144 2PY 0.00000 -0.08689 -0.06083 0.00854 0.03561 145 2PZ 0.00003 -0.00835 -0.01426 -0.01174 -0.10843 146 3S 0.00184 0.28832 0.35799 -0.02274 -0.03739 147 3PX -0.00052 -0.00923 -0.02341 -0.00987 -0.05543 148 3PY -0.00020 -0.05298 -0.03672 0.00479 0.01555 149 3PZ -0.00040 -0.00214 -0.01099 -0.00502 -0.04936 150 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 151 4YY -0.00019 0.00722 -0.00050 -0.00136 -0.00583 152 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00101 153 4XY 0.00004 0.00045 0.00198 0.00195 0.01122 154 4XZ 0.00005 0.00716 0.00771 0.00022 0.00388 155 4YZ 0.00003 -0.00191 -0.00021 0.00132 0.01023 156 20 O 1S 0.00006 -0.13125 0.15242 0.00883 0.01419 157 2S 0.00030 0.28412 -0.33479 -0.02049 -0.03360 158 2PX -0.00002 -0.02241 0.03039 -0.02008 -0.12267 159 2PY 0.00000 0.08690 -0.06083 -0.00854 -0.03559 160 2PZ -0.00003 -0.00833 0.01425 -0.01174 -0.10844 161 3S -0.00183 0.28833 -0.35799 -0.02274 -0.03739 162 3PX 0.00052 -0.00923 0.02341 -0.00987 -0.05543 163 3PY -0.00020 0.05298 -0.03672 -0.00479 -0.01554 164 3PZ 0.00040 -0.00213 0.01098 -0.00502 -0.04936 165 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 166 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 167 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 168 4XY 0.00004 -0.00045 0.00198 -0.00195 -0.01122 169 4XZ -0.00004 0.00716 -0.00771 0.00022 0.00388 170 4YZ 0.00003 0.00191 -0.00021 -0.00132 -0.01023 171 21 C 1S 0.00000 -0.08320 0.00000 0.01835 0.11738 172 2S 0.00000 0.16015 0.00000 -0.03864 -0.24499 173 2PX 0.00000 -0.06129 0.00000 0.00171 -0.01012 174 2PY -0.00002 0.00001 0.12749 0.00000 0.00000 175 2PZ 0.00000 -0.05993 0.00001 0.00672 -0.00417 176 3S 0.00000 0.02856 0.00000 -0.02224 -0.17824 177 3PX 0.00000 0.00866 0.00000 -0.00494 -0.00891 178 3PY 0.00011 0.00000 0.00620 0.00000 0.00000 179 3PZ 0.00000 0.01227 0.00000 -0.00136 -0.00931 180 4XX 0.00000 -0.00116 0.00000 0.00107 0.00503 181 4YY 0.00000 0.00726 0.00000 -0.00129 -0.00324 182 4ZZ 0.00000 -0.00224 0.00000 0.00059 0.00459 183 4XY 0.00000 0.00000 -0.01755 0.00000 0.00000 184 4XZ 0.00000 0.00959 0.00000 -0.00019 0.00357 185 4YZ -0.00001 0.00000 -0.01777 0.00000 0.00000 186 22 H 1S 0.00000 0.02534 0.00000 -0.00825 -0.07517 187 2S 0.00000 -0.00230 0.00000 0.00196 -0.01513 188 23 H 1S 0.00000 0.02455 0.00000 -0.01041 -0.07732 189 2S 0.00000 0.00139 0.00000 0.00001 -0.01628 16 17 18 19 20 O O O O O Eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 1 1 C 1S 0.10570 -0.06444 0.01274 -0.00727 -0.08066 2 2S -0.20536 0.12813 -0.02554 0.01530 0.16377 3 2PX -0.00705 0.04458 0.01059 0.00456 0.02123 4 2PY -0.05186 -0.07806 -0.00820 -0.00961 -0.10416 5 2PZ 0.01101 0.03742 -0.00022 -0.00673 -0.00048 6 3S -0.15234 0.07291 -0.02503 0.00480 0.12772 7 3PX 0.00249 -0.00658 0.00269 -0.00316 -0.00807 8 3PY -0.00493 -0.02229 -0.00068 -0.00245 -0.03748 9 3PZ 0.00882 -0.01008 -0.00274 -0.00497 -0.01708 10 4XX 0.00670 0.00004 0.00186 0.00029 -0.00146 11 4YY -0.00490 -0.00641 -0.00089 -0.00069 -0.00748 12 4ZZ 0.00601 0.00096 0.00004 -0.00053 -0.00057 13 4XY -0.00085 -0.00408 0.00012 -0.00033 -0.00109 14 4XZ -0.00472 0.00713 -0.00107 0.00002 0.00613 15 4YZ -0.00176 -0.00269 -0.00031 0.00080 0.00192 16 2 C 1S 0.00743 -0.12444 -0.00049 0.00483 -0.02265 17 2S -0.01410 0.24081 0.00018 -0.01122 0.04691 18 2PX 0.05829 -0.02710 0.01392 0.00122 -0.09493 19 2PY -0.01150 0.00554 0.00031 -0.00305 0.00530 20 2PZ 0.09022 0.00671 -0.00710 -0.04277 -0.13780 21 3S -0.01425 0.21043 0.00800 -0.00043 0.04358 22 3PX 0.00996 -0.00285 -0.00010 0.00202 -0.02376 23 3PY -0.00626 0.00250 0.00511 0.00313 -0.00097 24 3PZ 0.01542 -0.00011 -0.00379 -0.01691 -0.03504 25 4XX -0.00218 -0.00700 -0.00029 0.00204 0.00229 26 4YY -0.00061 -0.00073 0.00012 -0.00009 0.00081 27 4ZZ 0.00531 -0.00138 -0.00010 -0.00213 -0.00682 28 4XY 0.00503 -0.00333 0.00124 -0.00048 -0.00396 29 4XZ -0.00163 0.00666 -0.00099 -0.00147 0.00267 30 4YZ 0.00739 0.00133 -0.00059 -0.00148 -0.00523 31 3 C 1S 0.00746 0.12444 -0.00049 -0.00481 0.02264 32 2S -0.01417 -0.24080 0.00018 0.01119 -0.04690 33 2PX 0.05829 0.02710 0.01392 -0.00123 0.09492 34 2PY 0.01148 0.00553 -0.00032 -0.00308 0.00527 35 2PZ 0.09022 -0.00674 -0.00712 0.04278 0.13781 36 3S -0.01430 -0.21043 0.00800 0.00040 -0.04357 37 3PX 0.00996 0.00285 -0.00010 -0.00202 0.02376 38 3PY 0.00625 0.00250 -0.00512 0.00312 -0.00098 39 3PZ 0.01542 0.00010 -0.00379 0.01692 0.03504 40 4XX -0.00218 0.00700 -0.00029 -0.00204 -0.00229 41 4YY -0.00061 0.00073 0.00012 0.00009 -0.00081 42 4ZZ 0.00531 0.00138 -0.00010 0.00213 0.00682 43 4XY -0.00503 -0.00333 -0.00124 -0.00048 -0.00396 44 4XZ -0.00164 -0.00666 -0.00099 0.00147 -0.00268 45 4YZ -0.00739 0.00133 0.00059 -0.00148 -0.00523 46 4 C 1S 0.10572 0.06441 0.01274 0.00726 0.08066 47 2S -0.20539 -0.12806 -0.02553 -0.01529 -0.16378 48 2PX -0.00705 -0.04459 0.01059 -0.00458 -0.02125 49 2PY 0.05185 -0.07807 0.00820 -0.00963 -0.10415 50 2PZ 0.01100 -0.03743 -0.00022 0.00672 0.00047 51 3S -0.15236 -0.07286 -0.02503 -0.00478 -0.12773 52 3PX 0.00249 0.00657 0.00269 0.00315 0.00806 53 3PY 0.00493 -0.02229 0.00068 -0.00246 -0.03748 54 3PZ 0.00882 0.01008 -0.00274 0.00496 0.01708 55 4XX 0.00670 -0.00004 0.00186 -0.00029 0.00146 56 4YY -0.00490 0.00641 -0.00089 0.00069 0.00748 57 4ZZ 0.00601 -0.00096 0.00004 0.00053 0.00057 58 4XY 0.00085 -0.00408 -0.00012 -0.00034 -0.00109 59 4XZ -0.00472 -0.00713 -0.00107 -0.00002 -0.00613 60 4YZ 0.00176 -0.00269 0.00031 0.00080 0.00192 61 5 H 1S -0.06122 0.03837 -0.01005 0.00876 0.08123 62 2S -0.01269 0.00262 -0.00389 0.00344 0.02734 63 6 H 1S -0.06123 -0.03835 -0.01005 -0.00875 -0.08124 64 2S -0.01269 -0.00261 -0.00389 -0.00344 -0.02734 65 7 C 1S -0.00475 -0.01207 -0.07241 -0.09542 0.02250 66 2S 0.00927 0.02324 0.14729 0.19678 -0.04500 67 2PX 0.00302 -0.01226 -0.08531 0.03099 -0.01197 68 2PY 0.00303 -0.01515 0.15595 -0.13077 0.03062 69 2PZ 0.00727 0.00043 -0.08059 -0.01989 -0.00234 70 3S 0.00867 0.02695 0.12859 0.18873 -0.05484 71 3PX 0.00049 -0.00446 -0.02247 -0.00190 -0.00808 72 3PY -0.00014 0.00039 0.02897 -0.02718 0.00269 73 3PZ 0.00264 0.00237 -0.01968 -0.01220 -0.00727 74 4XX -0.00120 -0.00037 -0.01419 -0.00289 0.00136 75 4YY 0.00015 -0.00102 0.00714 -0.00733 0.00180 76 4ZZ 0.00048 -0.00010 -0.00463 0.00003 -0.00050 77 4XY -0.00019 0.00103 0.00809 -0.00478 0.00178 78 4XZ -0.00033 -0.00044 -0.00622 0.00762 -0.00190 79 4YZ 0.00006 0.00039 0.00772 0.00423 -0.00014 80 8 H 1S -0.00058 0.01420 0.05359 0.11567 -0.02284 81 2S -0.00151 0.00614 0.01636 0.04773 -0.01076 82 9 C 1S -0.00474 0.01206 -0.07242 0.09541 -0.02250 83 2S 0.00927 -0.02322 0.14730 -0.19676 0.04501 84 2PX 0.00303 0.01227 -0.08531 -0.03100 0.01198 85 2PY -0.00304 -0.01516 -0.15593 -0.13080 0.03060 86 2PZ 0.00727 -0.00044 -0.08062 0.01986 0.00234 87 3S 0.00866 -0.02694 0.12861 -0.18872 0.05485 88 3PX 0.00050 0.00446 -0.02247 0.00190 0.00808 89 3PY 0.00014 0.00038 -0.02897 -0.02719 0.00268 90 3PZ 0.00263 -0.00237 -0.01968 0.01219 0.00727 91 4XX -0.00120 0.00037 -0.01419 0.00289 -0.00136 92 4YY 0.00015 0.00102 0.00714 0.00733 -0.00180 93 4ZZ 0.00048 0.00010 -0.00463 -0.00003 0.00049 94 4XY 0.00019 0.00103 -0.00809 -0.00478 0.00178 95 4XZ -0.00033 0.00044 -0.00622 -0.00762 0.00190 96 4YZ -0.00006 0.00039 -0.00772 0.00423 -0.00014 97 10 H 1S -0.00059 -0.01419 0.05360 -0.11567 0.02284 98 2S -0.00151 -0.00614 0.01636 -0.04773 0.01076 99 11 H 1S -0.00150 -0.07839 0.00120 0.00006 -0.01615 100 2S -0.00162 -0.01907 0.00015 -0.00331 -0.00473 101 12 H 1S -0.00148 0.07839 0.00120 -0.00008 0.01615 102 2S -0.00162 0.01907 0.00015 0.00330 0.00473 103 13 C 1S -0.11130 0.06712 0.00650 -0.03432 -0.09318 104 2S 0.21417 -0.13012 -0.01235 0.06894 0.18931 105 2PX 0.00844 0.01551 0.00763 -0.00345 0.01268 106 2PY -0.03642 -0.06529 0.00103 0.03475 0.09507 107 2PZ 0.01722 0.04147 -0.00619 0.00551 0.02003 108 3S 0.18755 -0.10780 -0.01229 0.06570 0.17956 109 3PX 0.00519 0.00524 0.00451 0.00040 0.00931 110 3PY -0.00547 -0.01783 -0.00001 0.00860 0.03889 111 3PZ 0.00638 0.00269 -0.00014 0.00279 0.01636 112 4XX -0.00074 -0.00076 0.00011 0.00151 0.00477 113 4YY 0.00374 0.00741 -0.00015 -0.00368 -0.01016 114 4ZZ -0.00473 -0.00513 0.00047 0.00010 -0.00048 115 4XY 0.00066 0.00119 -0.00021 -0.00017 0.00150 116 4XZ -0.00196 -0.00236 -0.00017 -0.00002 -0.00246 117 4YZ 0.00143 0.00346 0.00009 0.00087 0.00254 118 14 H 1S 0.07057 -0.04276 -0.00107 0.03078 0.09334 119 2S 0.01290 -0.00874 -0.00181 0.01474 0.03179 120 15 H 1S 0.06841 -0.04375 -0.00808 0.03305 0.08667 121 2S 0.01612 -0.00724 -0.00284 0.01301 0.03160 122 16 C 1S -0.11131 -0.06709 0.00649 0.03431 0.09318 123 2S 0.21421 0.13007 -0.01233 -0.06892 -0.18931 124 2PX 0.00844 -0.01552 0.00762 0.00345 -0.01269 125 2PY 0.03640 -0.06529 -0.00104 0.03476 0.09508 126 2PZ 0.01721 -0.04148 -0.00619 -0.00549 -0.02001 127 3S 0.18759 0.10776 -0.01226 -0.06569 -0.17956 128 3PX 0.00519 -0.00524 0.00451 -0.00040 -0.00932 129 3PY 0.00546 -0.01783 0.00001 0.00860 0.03889 130 3PZ 0.00638 -0.00270 -0.00014 -0.00278 -0.01636 131 4XX -0.00074 0.00076 0.00011 -0.00151 -0.00477 132 4YY 0.00374 -0.00741 -0.00015 0.00368 0.01016 133 4ZZ -0.00473 0.00513 0.00047 -0.00010 0.00048 134 4XY -0.00066 0.00119 0.00021 -0.00017 0.00150 135 4XZ -0.00196 0.00236 -0.00017 0.00002 0.00246 136 4YZ -0.00143 0.00345 -0.00009 0.00087 0.00255 137 17 H 1S 0.07058 0.04274 -0.00106 -0.03077 -0.09335 138 2S 0.01290 0.00873 -0.00180 -0.01474 -0.03179 139 18 H 1S 0.06843 0.04373 -0.00807 -0.03304 -0.08668 140 2S 0.01613 0.00723 -0.00284 -0.01301 -0.03160 141 19 O 1S 0.00234 -0.00715 0.07106 -0.02547 0.00812 142 2S -0.00547 0.01658 -0.16574 0.05879 -0.01851 143 2PX -0.01378 0.01548 0.07316 0.18530 -0.05829 144 2PY 0.00428 -0.00677 -0.08876 -0.05657 0.01759 145 2PZ -0.00317 0.00675 0.06651 0.16880 -0.04083 146 3S -0.00823 0.02076 -0.22093 0.08043 -0.03085 147 3PX -0.00676 0.00714 0.02849 0.08559 -0.02717 148 3PY 0.00336 -0.00377 -0.04835 -0.02426 0.00915 149 3PZ -0.00012 0.00251 0.02631 0.07956 -0.01597 150 4XX 0.00056 -0.00102 -0.00023 -0.00599 0.00168 151 4YY -0.00086 0.00046 0.01010 0.00336 -0.00115 152 4ZZ 0.00012 -0.00029 0.00085 -0.00284 0.00068 153 4XY 0.00114 -0.00052 -0.00146 -0.00716 0.00216 154 4XZ -0.00032 -0.00003 0.00109 -0.00506 0.00057 155 4YZ 0.00038 -0.00035 -0.00257 -0.00696 0.00167 156 20 O 1S 0.00235 0.00715 0.07106 0.02548 -0.00811 157 2S -0.00547 -0.01658 -0.16573 -0.05881 0.01850 158 2PX -0.01378 -0.01549 0.07317 -0.18529 0.05829 159 2PY -0.00429 -0.00677 0.08875 -0.05653 0.01760 160 2PZ -0.00318 -0.00677 0.06654 -0.16881 0.04083 161 3S -0.00824 -0.02075 -0.22092 -0.08045 0.03083 162 3PX -0.00676 -0.00715 0.02850 -0.08560 0.02718 163 3PY -0.00336 -0.00377 0.04835 -0.02424 0.00915 164 3PZ -0.00012 -0.00252 0.02633 -0.07957 0.01597 165 4XX 0.00056 0.00102 -0.00023 0.00599 -0.00168 166 4YY -0.00086 -0.00046 0.01009 -0.00336 0.00115 167 4ZZ 0.00012 0.00029 0.00085 0.00283 -0.00068 168 4XY -0.00114 -0.00052 0.00146 -0.00716 0.00216 169 4XZ -0.00032 0.00003 0.00109 0.00506 -0.00057 170 4YZ -0.00038 -0.00035 0.00257 -0.00696 0.00167 171 21 C 1S 0.00912 0.00001 -0.12225 0.00000 0.00000 172 2S -0.01980 -0.00002 0.25807 0.00001 0.00001 173 2PX -0.00442 0.00000 0.06481 0.00000 0.00000 174 2PY 0.00000 0.01881 -0.00001 0.21591 -0.06311 175 2PZ 0.00607 0.00000 0.06778 0.00003 -0.00001 176 3S -0.01502 -0.00001 0.24382 0.00001 0.00001 177 3PX -0.00669 0.00000 0.02132 0.00000 0.00000 178 3PY 0.00000 0.00189 -0.00001 0.05678 -0.01520 179 3PZ -0.00182 0.00000 0.02827 0.00001 0.00000 180 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 181 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 182 4ZZ 0.00029 0.00000 0.00146 0.00000 0.00000 183 4XY 0.00000 -0.00129 0.00000 -0.01288 0.00323 184 4XZ -0.00007 0.00000 -0.00553 0.00000 0.00000 185 4YZ 0.00000 -0.00186 0.00000 -0.01405 0.00448 186 22 H 1S -0.00190 -0.00001 0.11587 0.00000 0.00000 187 2S 0.00654 0.00000 0.03555 0.00000 0.00000 188 23 H 1S -0.00771 -0.00001 0.11585 0.00000 0.00000 189 2S 0.00021 0.00000 0.03819 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 1 1 C 1S 0.05700 -0.00370 -0.00458 -0.00524 0.06954 2 2S -0.11519 0.00604 0.00983 0.00987 -0.14349 3 2PX 0.08937 -0.01931 -0.02768 -0.11647 0.06288 4 2PY -0.13463 0.00267 -0.00744 -0.12251 0.08209 5 2PZ 0.08848 -0.03278 -0.05976 -0.14406 0.07087 6 3S -0.10504 0.01671 0.01739 0.01926 -0.15379 7 3PX 0.02722 -0.00291 -0.00620 -0.03703 0.02734 8 3PY -0.02908 -0.00142 -0.00400 -0.03502 0.03357 9 3PZ 0.02889 -0.00949 -0.01936 -0.04669 0.03177 10 4XX 0.00702 -0.00040 0.00076 -0.00090 0.00320 11 4YY -0.00385 0.00038 0.00100 0.00204 0.00904 12 4ZZ 0.00294 -0.00007 -0.00049 0.00341 -0.00280 13 4XY -0.00455 0.00015 0.00021 -0.00210 -0.00786 14 4XZ 0.00046 -0.00054 -0.00003 0.00131 -0.00556 15 4YZ -0.00466 0.00026 0.00027 -0.00046 -0.00926 16 2 C 1S -0.10221 0.01243 0.00593 -0.00757 -0.06160 17 2S 0.20674 -0.02605 -0.01129 0.01797 0.12766 18 2PX 0.00354 0.00928 0.04264 0.01427 0.07384 19 2PY -0.07521 -0.01894 -0.04308 -0.19958 -0.11925 20 2PZ -0.00525 -0.00864 -0.02148 -0.01122 0.01965 21 3S 0.19340 -0.02642 -0.01501 0.01836 0.14637 22 3PX 0.00838 0.00956 0.01711 -0.00486 0.03066 23 3PY -0.03143 -0.00912 -0.02110 -0.08101 -0.04704 24 3PZ -0.00419 -0.00263 -0.00588 -0.01019 0.00077 25 4XX -0.00818 0.00096 0.00300 -0.00020 -0.00863 26 4YY 0.00404 -0.00063 0.00064 0.00238 0.01114 27 4ZZ -0.00854 0.00206 0.00006 0.00181 -0.00992 28 4XY -0.00041 0.00000 0.00187 0.00216 0.00005 29 4XZ -0.00002 -0.00128 0.00078 0.00152 -0.00499 30 4YZ 0.00150 0.00002 -0.00103 0.00081 0.00209 31 3 C 1S -0.10221 0.01243 0.00591 -0.00758 0.06160 32 2S 0.20674 -0.02605 -0.01126 0.01797 -0.12766 33 2PX 0.00355 0.00929 0.04268 0.01431 -0.07389 34 2PY 0.07521 0.01895 0.04310 0.19959 -0.11921 35 2PZ -0.00523 -0.00864 -0.02145 -0.01119 -0.01967 36 3S 0.19341 -0.02642 -0.01499 0.01836 -0.14638 37 3PX 0.00839 0.00957 0.01713 -0.00485 -0.03068 38 3PY 0.03143 0.00912 0.02111 0.08102 -0.04702 39 3PZ -0.00418 -0.00263 -0.00587 -0.01018 -0.00078 40 4XX -0.00818 0.00096 0.00299 -0.00020 0.00863 41 4YY 0.00404 -0.00063 0.00065 0.00238 -0.01114 42 4ZZ -0.00854 0.00206 0.00006 0.00181 0.00992 43 4XY 0.00041 0.00000 -0.00187 -0.00216 0.00004 44 4XZ -0.00002 -0.00128 0.00078 0.00152 0.00499 45 4YZ -0.00150 -0.00002 0.00103 -0.00081 0.00208 46 4 C 1S 0.05700 -0.00370 -0.00456 -0.00525 -0.06954 47 2S -0.11519 0.00603 0.00978 0.00987 0.14349 48 2PX 0.08939 -0.01931 -0.02767 -0.11645 -0.06288 49 2PY 0.13460 -0.00267 0.00743 0.12255 0.08213 50 2PZ 0.08850 -0.03278 -0.05974 -0.14404 -0.07087 51 3S -0.10505 0.01671 0.01736 0.01927 0.15380 52 3PX 0.02722 -0.00291 -0.00619 -0.03702 -0.02733 53 3PY 0.02907 0.00142 0.00399 0.03503 0.03359 54 3PZ 0.02889 -0.00949 -0.01935 -0.04668 -0.03176 55 4XX 0.00703 -0.00040 0.00076 -0.00090 -0.00320 56 4YY -0.00385 0.00038 0.00101 0.00204 -0.00904 57 4ZZ 0.00294 -0.00007 -0.00049 0.00341 0.00280 58 4XY 0.00455 -0.00015 -0.00020 0.00210 -0.00786 59 4XZ 0.00046 -0.00055 -0.00003 0.00131 0.00555 60 4YZ 0.00465 -0.00026 -0.00027 0.00046 -0.00926 61 5 H 1S -0.06453 0.01841 0.03455 0.12050 -0.13842 62 2S -0.02740 0.01176 0.02239 0.08523 -0.08665 63 6 H 1S -0.06454 0.01841 0.03452 0.12050 0.13843 64 2S -0.02740 0.01176 0.02237 0.08523 0.08666 65 7 C 1S 0.00936 -0.01088 -0.00407 0.00035 -0.00589 66 2S -0.02080 0.02184 0.00863 -0.00108 0.01079 67 2PX -0.02354 -0.04638 -0.05098 0.03424 -0.05261 68 2PY -0.04754 -0.19531 -0.06025 0.03873 -0.01150 69 2PZ 0.00369 -0.15380 0.06747 -0.01083 -0.03789 70 3S -0.00963 0.04435 0.01529 -0.00642 0.01817 71 3PX -0.00746 -0.00762 -0.02764 0.01432 -0.01824 72 3PY -0.01394 -0.06105 -0.01983 0.01141 -0.00885 73 3PZ 0.00436 -0.05090 0.03234 -0.00446 -0.00578 74 4XX 0.00152 -0.00174 -0.00691 0.00150 -0.00273 75 4YY -0.00087 0.00133 -0.00001 0.00014 0.00111 76 4ZZ 0.00115 0.00280 0.00727 -0.00239 0.00125 77 4XY -0.00092 -0.00669 -0.00442 0.00440 0.00558 78 4XZ -0.00110 -0.00280 0.00205 0.00093 -0.00325 79 4YZ -0.00074 -0.00165 -0.00110 0.00030 0.00424 80 8 H 1S 0.00747 0.12876 0.00465 -0.00975 0.03703 81 2S 0.00580 0.07793 0.00772 -0.00248 0.02725 82 9 C 1S 0.00937 -0.01088 -0.00407 0.00035 0.00588 83 2S -0.02083 0.02184 0.00862 -0.00108 -0.01078 84 2PX -0.02355 -0.04637 -0.05098 0.03423 0.05262 85 2PY 0.04752 0.19534 0.06024 -0.03873 -0.01149 86 2PZ 0.00371 -0.15377 0.06749 -0.01085 0.03788 87 3S -0.00966 0.04435 0.01529 -0.00642 -0.01816 88 3PX -0.00746 -0.00762 -0.02764 0.01432 0.01824 89 3PY 0.01394 0.06106 0.01983 -0.01141 -0.00885 90 3PZ 0.00437 -0.05090 0.03234 -0.00446 0.00578 91 4XX 0.00152 -0.00174 -0.00691 0.00150 0.00273 92 4YY -0.00087 0.00133 -0.00001 0.00014 -0.00111 93 4ZZ 0.00115 0.00280 0.00727 -0.00239 -0.00125 94 4XY 0.00091 0.00669 0.00442 -0.00441 0.00558 95 4XZ -0.00110 -0.00280 0.00205 0.00093 0.00326 96 4YZ 0.00074 0.00165 0.00110 -0.00030 0.00424 97 10 H 1S 0.00745 0.12876 0.00465 -0.00974 -0.03702 98 2S 0.00579 0.07793 0.00772 -0.00247 -0.02724 99 11 H 1S 0.11678 0.00021 0.02012 0.11151 -0.13178 100 2S 0.05092 0.00380 0.01350 0.06812 -0.08343 101 12 H 1S 0.11678 0.00021 0.02010 0.11150 0.13179 102 2S 0.05092 0.00380 0.01349 0.06812 0.08344 103 13 C 1S 0.04252 -0.00808 0.00682 -0.00557 -0.04544 104 2S -0.08562 0.01802 -0.01495 0.01014 0.09134 105 2PX -0.02395 0.00211 0.09664 0.03188 0.00770 106 2PY 0.07743 -0.00185 0.02338 0.08418 0.03414 107 2PZ -0.10177 0.03755 0.00527 0.10169 0.10454 108 3S -0.08413 0.01120 -0.01994 0.02786 0.12229 109 3PX -0.00902 -0.00468 0.04047 0.01507 0.00725 110 3PY 0.02420 -0.00042 0.00272 0.03835 0.00864 111 3PZ -0.03481 0.01451 -0.00662 0.04013 0.04434 112 4XX -0.00235 0.00083 0.00328 0.00497 0.00641 113 4YY -0.00228 0.00097 -0.00078 0.00096 -0.00754 114 4ZZ 0.00760 -0.00105 -0.00188 -0.00214 -0.00294 115 4XY -0.00165 0.00026 0.00069 -0.00075 0.00126 116 4XZ 0.00378 -0.00097 0.00063 -0.00323 -0.00274 117 4YZ -0.00494 0.00010 -0.00095 -0.00328 0.00987 118 14 H 1S -0.04246 0.01138 0.05536 0.04764 0.06776 119 2S -0.01761 0.01371 0.05148 0.02204 0.03710 120 15 H 1S -0.04640 0.01879 -0.03240 0.04630 0.08455 121 2S -0.02136 0.00974 -0.01512 0.03114 0.05215 122 16 C 1S 0.04252 -0.00808 0.00682 -0.00557 0.04544 123 2S -0.08562 0.01802 -0.01494 0.01014 -0.09134 124 2PX -0.02396 0.00211 0.09665 0.03187 -0.00778 125 2PY -0.07741 0.00185 -0.02338 -0.08420 0.03414 126 2PZ -0.10178 0.03755 0.00527 0.10168 -0.10450 127 3S -0.08413 0.01120 -0.01993 0.02787 -0.12230 128 3PX -0.00902 -0.00468 0.04046 0.01506 -0.00728 129 3PY -0.02419 0.00042 -0.00271 -0.03836 0.00864 130 3PZ -0.03482 0.01451 -0.00661 0.04012 -0.04433 131 4XX -0.00235 0.00082 0.00328 0.00497 -0.00641 132 4YY -0.00228 0.00097 -0.00078 0.00095 0.00754 133 4ZZ 0.00760 -0.00105 -0.00189 -0.00213 0.00294 134 4XY 0.00165 -0.00026 -0.00069 0.00075 0.00126 135 4XZ 0.00378 -0.00097 0.00063 -0.00323 0.00274 136 4YZ 0.00494 -0.00010 0.00095 0.00328 0.00987 137 17 H 1S -0.04246 0.01138 0.05538 0.04762 -0.06777 138 2S -0.01761 0.01371 0.05150 0.02203 -0.03710 139 18 H 1S -0.04641 0.01879 -0.03239 0.04632 -0.08452 140 2S -0.02136 0.00974 -0.01511 0.03115 -0.05213 141 19 O 1S -0.00787 -0.02952 -0.00277 0.01110 -0.00414 142 2S 0.01893 0.06741 0.00643 -0.02494 0.00879 143 2PX 0.00465 0.05352 -0.16047 0.03338 -0.06331 144 2PY 0.02735 0.19860 0.08015 -0.06938 0.01148 145 2PZ 0.00854 -0.05733 0.12569 -0.03150 -0.05849 146 3S 0.02411 0.09922 0.00697 -0.04170 0.02138 147 3PX 0.00461 0.03583 -0.08927 0.01747 -0.03354 148 3PY 0.01586 0.11637 0.04812 -0.04076 0.00388 149 3PZ 0.00535 -0.02719 0.07609 -0.01900 -0.02974 150 4XX 0.00143 0.00629 0.00441 -0.00253 -0.00040 151 4YY -0.00198 -0.01676 -0.00726 0.00596 -0.00110 152 4ZZ 0.00065 0.00841 0.00325 -0.00174 -0.00074 153 4XY -0.00205 -0.01180 0.00815 -0.00047 0.00280 154 4XZ 0.00007 0.00511 -0.00055 -0.00080 -0.00002 155 4YZ -0.00149 -0.00144 -0.01119 0.00382 0.00235 156 20 O 1S -0.00787 -0.02952 -0.00277 0.01110 0.00414 157 2S 0.01892 0.06741 0.00642 -0.02494 -0.00879 158 2PX 0.00462 0.05352 -0.16047 0.03337 0.06326 159 2PY -0.02736 -0.19859 -0.08018 0.06939 0.01145 160 2PZ 0.00850 -0.05737 0.12567 -0.03151 0.05852 161 3S 0.02410 0.09922 0.00696 -0.04169 -0.02137 162 3PX 0.00459 0.03584 -0.08927 0.01746 0.03351 163 3PY -0.01586 -0.11636 -0.04814 0.04077 0.00386 164 3PZ 0.00532 -0.02721 0.07608 -0.01900 0.02976 165 4XX 0.00143 0.00629 0.00441 -0.00253 0.00040 166 4YY -0.00199 -0.01676 -0.00726 0.00596 0.00109 167 4ZZ 0.00065 0.00841 0.00325 -0.00174 0.00074 168 4XY 0.00204 0.01180 -0.00815 0.00046 0.00280 169 4XZ 0.00007 0.00511 -0.00055 -0.00080 0.00002 170 4YZ 0.00149 0.00143 0.01119 -0.00382 0.00236 171 21 C 1S -0.00096 -0.01077 -0.00554 -0.00027 0.00000 172 2S 0.00286 0.02344 0.00836 0.00202 0.00000 173 2PX 0.01562 0.22011 -0.14687 0.00045 -0.00003 174 2PY 0.00002 -0.00001 -0.00003 0.00002 -0.07078 175 2PZ 0.00729 0.07973 0.30139 -0.09947 0.00005 176 3S 0.00474 0.04138 0.02726 -0.00854 0.00001 177 3PX 0.00845 0.08451 -0.07300 0.00355 -0.00001 178 3PY 0.00001 0.00000 -0.00001 0.00001 -0.02804 179 3PZ 0.00408 0.01924 0.11942 -0.04301 0.00002 180 4XX -0.00055 -0.00014 -0.00211 0.00084 0.00000 181 4YY 0.00114 -0.00245 -0.00482 0.00048 0.00000 182 4ZZ -0.00100 -0.00010 0.00614 -0.00098 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00227 184 4XZ -0.00164 -0.01454 -0.00686 0.00449 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S 0.00034 0.02998 0.17195 -0.04819 0.00004 187 2S -0.00428 0.02516 0.10560 -0.02521 0.00002 188 23 H 1S 0.00690 0.10833 -0.09034 0.00870 -0.00002 189 2S 0.00243 0.06408 -0.05003 0.00280 -0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 1 1 C 1S -0.01120 0.00123 -0.00257 0.00504 -0.00674 2 2S 0.02097 -0.00226 0.00789 -0.01054 0.01763 3 2PX -0.01418 0.00932 -0.03104 -0.15432 0.12096 4 2PY -0.01095 0.05724 0.03610 0.19644 0.01494 5 2PZ -0.03531 -0.05807 -0.01678 -0.07678 0.16403 6 3S 0.03569 -0.00525 -0.00336 -0.01433 0.02552 7 3PX 0.00017 0.00838 -0.01600 -0.06151 0.01628 8 3PY 0.00468 0.01738 0.01231 0.07223 0.03694 9 3PZ -0.01228 -0.02817 -0.00606 -0.02507 0.03667 10 4XX 0.00010 0.00217 -0.00088 -0.00437 0.00156 11 4YY -0.00214 0.00037 0.00117 0.00309 -0.00776 12 4ZZ -0.00008 -0.00265 0.00010 0.00260 0.00083 13 4XY 0.00198 0.00173 0.00027 0.00083 -0.00671 14 4XZ 0.00022 -0.00064 0.00069 -0.00131 0.00156 15 4YZ 0.00367 0.00011 0.00047 0.00074 -0.01097 16 2 C 1S 0.02373 -0.00063 -0.00396 -0.00059 -0.02737 17 2S -0.04993 -0.00091 0.00777 0.00098 0.06302 18 2PX 0.01216 0.10545 0.03941 0.12515 -0.10094 19 2PY 0.02920 0.01627 -0.00079 -0.03531 0.25433 20 2PZ -0.02247 0.00101 0.04133 0.23681 0.03114 21 3S -0.05781 0.01178 0.01693 0.01214 0.09502 22 3PX 0.00317 0.04405 0.01134 0.03650 -0.04765 23 3PY 0.00937 0.01973 0.00855 -0.00714 0.07515 24 3PZ -0.02115 -0.00502 0.01307 0.08430 0.01007 25 4XX 0.00268 -0.00005 0.00022 -0.00440 0.00056 26 4YY -0.00332 0.00144 0.00081 0.00260 -0.01169 27 4ZZ 0.00431 -0.00112 -0.00159 0.00350 0.00279 28 4XY 0.00059 0.00365 0.00091 0.00121 -0.00320 29 4XZ -0.00067 0.00387 0.00245 -0.00454 -0.00024 30 4YZ -0.00094 -0.00052 0.00121 0.00457 -0.00081 31 3 C 1S -0.02374 -0.00059 -0.00395 -0.00060 0.02736 32 2S 0.04993 -0.00100 0.00775 0.00100 -0.06302 33 2PX -0.01203 0.10545 0.03941 0.12510 0.10104 34 2PY 0.02919 -0.01635 0.00076 0.03517 0.25433 35 2PZ 0.02251 0.00100 0.04133 0.23683 -0.03099 36 3S 0.05783 0.01167 0.01691 0.01219 -0.09500 37 3PX -0.00312 0.04404 0.01134 0.03647 0.04768 38 3PY 0.00934 -0.01976 -0.00856 0.00709 0.07515 39 3PZ 0.02116 -0.00503 0.01306 0.08431 -0.01002 40 4XX -0.00268 -0.00004 0.00022 -0.00440 -0.00057 41 4YY 0.00332 0.00143 0.00081 0.00260 0.01169 42 4ZZ -0.00431 -0.00111 -0.00159 0.00350 -0.00279 43 4XY 0.00058 -0.00365 -0.00091 -0.00120 -0.00320 44 4XZ 0.00067 0.00388 0.00245 -0.00455 0.00024 45 4YZ -0.00094 0.00053 -0.00121 -0.00457 -0.00081 46 4 C 1S 0.01120 0.00120 -0.00259 0.00504 0.00674 47 2S -0.02097 -0.00220 0.00791 -0.01054 -0.01764 48 2PX 0.01417 0.00927 -0.03107 -0.15430 -0.12103 49 2PY -0.01103 -0.05720 -0.03608 -0.19642 0.01489 50 2PZ 0.03524 -0.05815 -0.01680 -0.07674 -0.16407 51 3S -0.03570 -0.00516 -0.00333 -0.01434 -0.02553 52 3PX -0.00017 0.00837 -0.01601 -0.06152 -0.01630 53 3PY 0.00466 -0.01737 -0.01230 -0.07222 0.03691 54 3PZ 0.01225 -0.02820 -0.00607 -0.02507 -0.03668 55 4XX -0.00010 0.00217 -0.00089 -0.00437 -0.00157 56 4YY 0.00214 0.00037 0.00117 0.00309 0.00777 57 4ZZ 0.00008 -0.00265 0.00010 0.00260 -0.00083 58 4XY 0.00198 -0.00173 -0.00027 -0.00082 -0.00671 59 4XZ -0.00022 -0.00064 0.00069 -0.00131 -0.00156 60 4YZ 0.00367 -0.00012 -0.00047 -0.00073 -0.01097 61 5 H 1S 0.03402 0.00330 0.00878 0.01610 -0.11250 62 2S 0.02852 0.00143 0.00537 0.01593 -0.10979 63 6 H 1S -0.03401 0.00338 0.00881 0.01604 0.11250 64 2S -0.02851 0.00150 0.00539 0.01588 0.10980 65 7 C 1S -0.04334 0.00850 -0.00356 -0.00432 -0.00571 66 2S 0.08672 -0.02298 0.01066 0.00806 0.00806 67 2PX -0.13360 -0.09444 0.13119 -0.02799 0.01140 68 2PY -0.07239 0.02208 -0.00090 0.01148 -0.00266 69 2PZ -0.20087 -0.03041 0.16383 -0.02585 -0.02553 70 3S 0.13910 -0.00863 0.01252 0.01682 0.04801 71 3PX -0.03564 -0.03418 0.04726 -0.00534 0.00373 72 3PY -0.00526 0.00617 -0.00329 -0.00033 0.01917 73 3PZ -0.05305 -0.00397 0.06049 -0.00698 -0.01614 74 4XX -0.01110 0.00028 0.00659 -0.00395 0.00160 75 4YY 0.00182 0.00045 -0.00230 0.00138 -0.00149 76 4ZZ 0.00420 0.00122 -0.00650 0.00176 -0.00185 77 4XY 0.01347 0.00069 -0.00451 0.00022 -0.00121 78 4XZ -0.00595 -0.00537 0.00274 -0.00138 -0.00025 79 4YZ 0.02186 0.00206 -0.00452 0.00011 0.00320 80 8 H 1S 0.18978 0.00995 -0.08956 0.01441 0.01387 81 2S 0.14822 0.01109 -0.07279 0.00770 0.00333 82 9 C 1S 0.04335 0.00846 -0.00357 -0.00432 0.00571 83 2S -0.08674 -0.02289 0.01067 0.00808 -0.00806 84 2PX 0.13351 -0.09457 0.13116 -0.02800 -0.01139 85 2PY -0.07245 -0.02200 0.00089 -0.01147 -0.00262 86 2PZ 0.20087 -0.03062 0.16379 -0.02589 0.02551 87 3S -0.13911 -0.00850 0.01255 0.01685 -0.04802 88 3PX 0.03561 -0.03422 0.04726 -0.00534 -0.00372 89 3PY -0.00528 -0.00616 0.00328 0.00033 0.01918 90 3PZ 0.05306 -0.00403 0.06049 -0.00699 0.01614 91 4XX 0.01110 0.00027 0.00659 -0.00395 -0.00160 92 4YY -0.00183 0.00045 -0.00230 0.00138 0.00149 93 4ZZ -0.00420 0.00122 -0.00650 0.00176 0.00185 94 4XY 0.01347 -0.00070 0.00450 -0.00022 -0.00121 95 4XZ 0.00595 -0.00538 0.00274 -0.00138 0.00025 96 4YZ 0.02186 -0.00208 0.00452 -0.00011 0.00320 97 10 H 1S -0.18978 0.01014 -0.08952 0.01444 -0.01385 98 2S -0.14822 0.01124 -0.07277 0.00772 -0.00330 99 11 H 1S 0.03819 -0.00210 0.00457 0.02002 0.13988 100 2S 0.02417 0.00269 0.00595 0.01913 0.14217 101 12 H 1S -0.03818 -0.00203 0.00459 0.02007 -0.13987 102 2S -0.02416 0.00274 0.00596 0.01917 -0.14215 103 13 C 1S 0.01410 -0.00518 -0.00044 0.00002 0.00885 104 2S -0.03009 0.01145 0.00051 0.00169 -0.01672 105 2PX -0.01786 0.22940 0.07294 -0.12357 0.12741 106 2PY -0.01118 -0.01031 0.01420 0.14020 0.01425 107 2PZ -0.04257 -0.10550 -0.07151 -0.15615 0.07835 108 3S -0.04060 0.01711 0.00841 0.00240 -0.05379 109 3PX 0.00232 0.10343 0.03543 -0.05638 0.06029 110 3PY -0.00919 0.00082 0.01009 0.06579 0.03114 111 3PZ -0.02057 -0.04031 -0.02589 -0.07064 0.02679 112 4XX -0.00244 0.00088 -0.00017 -0.00463 0.00344 113 4YY 0.00212 0.00102 -0.00008 -0.00205 0.00505 114 4ZZ 0.00061 -0.00332 -0.00083 0.00507 -0.00687 115 4XY -0.00150 0.00302 0.00087 -0.00124 0.00780 116 4XZ 0.00134 0.00828 0.00354 -0.00200 -0.00167 117 4YZ -0.00352 -0.00012 -0.00057 -0.00273 0.00142 118 14 H 1S -0.03165 0.09956 0.02825 -0.06372 0.08251 119 2S -0.02290 0.06368 0.00950 -0.04920 0.07450 120 15 H 1S -0.02585 -0.12770 -0.05405 0.01224 -0.02407 121 2S -0.01209 -0.10024 -0.04366 0.00926 -0.01495 122 16 C 1S -0.01410 -0.00515 -0.00043 0.00003 -0.00885 123 2S 0.03010 0.01138 0.00049 0.00168 0.01673 124 2PX 0.01812 0.22936 0.07293 -0.12351 -0.12749 125 2PY -0.01120 0.01036 -0.01417 -0.14017 0.01426 126 2PZ 0.04243 -0.10561 -0.07154 -0.15615 -0.07841 127 3S 0.04061 0.01703 0.00839 0.00238 0.05380 128 3PX -0.00220 0.10343 0.03543 -0.05635 -0.06032 129 3PY -0.00920 -0.00079 -0.01008 -0.06579 0.03114 130 3PZ 0.02052 -0.04036 -0.02591 -0.07065 -0.02681 131 4XX 0.00244 0.00088 -0.00017 -0.00463 -0.00344 132 4YY -0.00212 0.00103 -0.00008 -0.00205 -0.00505 133 4ZZ -0.00061 -0.00332 -0.00083 0.00507 0.00687 134 4XY -0.00150 -0.00302 -0.00087 0.00124 0.00780 135 4XZ -0.00133 0.00827 0.00354 -0.00200 0.00167 136 4YZ -0.00352 0.00013 0.00057 0.00272 0.00142 137 17 H 1S 0.03175 0.09951 0.02825 -0.06366 -0.08256 138 2S 0.02296 0.06365 0.00949 -0.04915 -0.07454 139 18 H 1S 0.02572 -0.12775 -0.05406 0.01220 0.02405 140 2S 0.01199 -0.10026 -0.04367 0.00922 0.01493 141 19 O 1S -0.01680 -0.01266 0.02331 -0.00419 0.00047 142 2S 0.03655 0.02830 -0.05157 0.00895 -0.00286 143 2PX -0.20189 0.12892 -0.15371 0.02091 -0.04590 144 2PY 0.02966 0.00066 0.02250 0.01388 0.02102 145 2PZ -0.12171 0.05273 -0.18957 0.04671 0.05296 146 3S 0.08738 0.04946 -0.10461 0.01779 0.00119 147 3PX -0.10898 0.07181 -0.08058 0.01163 -0.03278 148 3PY 0.00787 0.00891 0.00852 0.00960 0.01277 149 3PZ -0.05878 0.02983 -0.10564 0.03039 0.03688 150 4XX 0.00009 -0.00067 0.00830 -0.00066 0.00101 151 4YY -0.00227 -0.00028 -0.00208 -0.00071 -0.00156 152 4ZZ -0.00539 -0.00300 0.00038 -0.00006 -0.00122 153 4XY 0.00858 -0.00645 0.00493 -0.00083 0.00145 154 4XZ -0.00200 -0.00354 0.00343 -0.00036 -0.00144 155 4YZ 0.00511 -0.00045 0.00949 -0.00241 -0.00199 156 20 O 1S 0.01679 -0.01268 0.02331 -0.00419 -0.00046 157 2S -0.03653 0.02834 -0.05156 0.00895 0.00285 158 2PX 0.20200 0.12872 -0.15376 0.02088 0.04589 159 2PY 0.02964 -0.00070 -0.02246 -0.01390 0.02108 160 2PZ 0.12173 0.05262 -0.18960 0.04672 -0.05295 161 3S -0.08736 0.04955 -0.10460 0.01780 -0.00123 162 3PX 0.10904 0.07170 -0.08060 0.01161 0.03277 163 3PY 0.00785 -0.00893 -0.00850 -0.00961 0.01281 164 3PZ 0.05878 0.02978 -0.10565 0.03040 -0.03688 165 4XX -0.00009 -0.00067 0.00830 -0.00066 -0.00101 166 4YY 0.00227 -0.00028 -0.00208 -0.00071 0.00156 167 4ZZ 0.00539 -0.00301 0.00038 -0.00006 0.00122 168 4XY 0.00859 0.00644 -0.00493 0.00083 0.00145 169 4XZ 0.00199 -0.00354 0.00343 -0.00036 0.00144 170 4YZ 0.00511 0.00045 -0.00949 0.00241 -0.00199 171 21 C 1S 0.00001 0.01987 -0.02040 -0.00014 -0.00001 172 2S -0.00002 -0.04359 0.04007 0.00102 0.00001 173 2PX 0.00004 0.00866 0.29899 -0.03914 -0.00003 174 2PY -0.19148 0.00012 0.00001 0.00001 -0.00993 175 2PZ -0.00014 -0.19840 0.06920 0.01122 0.00000 176 3S -0.00002 -0.05146 0.05405 0.00650 0.00002 177 3PX 0.00001 -0.00575 0.10989 -0.00774 -0.00001 178 3PY -0.08924 0.00005 0.00001 0.00000 0.00178 179 3PZ -0.00006 -0.08660 0.01955 0.01502 0.00000 180 4XX 0.00000 -0.00316 0.02269 -0.00375 0.00000 181 4YY 0.00000 0.01639 -0.02990 0.00468 0.00000 182 4ZZ 0.00000 -0.01230 0.00792 -0.00148 0.00000 183 4XY 0.00391 0.00000 0.00000 0.00000 -0.00212 184 4XZ 0.00000 0.00183 -0.00456 -0.00025 0.00000 185 4YZ 0.00850 0.00000 -0.00001 0.00000 0.00433 186 22 H 1S -0.00008 -0.12927 0.03822 0.00245 0.00001 187 2S -0.00005 -0.07777 0.03194 -0.01651 0.00000 188 23 H 1S 0.00003 -0.00166 0.19585 -0.02668 -0.00001 189 2S 0.00002 0.00843 0.14792 -0.02503 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 1 1 C 1S -0.00999 0.01764 -0.01083 0.00563 -0.00511 2 2S 0.02442 -0.04016 0.02196 -0.00836 0.01106 3 2PX 0.02174 -0.07890 0.05004 -0.02593 -0.06474 4 2PY 0.11434 -0.19124 0.00067 0.00047 -0.08213 5 2PZ 0.06208 -0.09337 0.01749 -0.01615 0.08544 6 3S 0.01833 -0.06649 0.07767 -0.05451 0.01055 7 3PX 0.00346 -0.03126 0.03149 -0.02534 -0.03996 8 3PY 0.03862 -0.05037 0.01266 -0.00305 -0.03212 9 3PZ 0.02360 -0.02975 0.01975 -0.01900 0.04540 10 4XX -0.00311 0.00315 0.00321 -0.00086 -0.00326 11 4YY 0.00326 -0.00571 -0.00484 0.00224 -0.00106 12 4ZZ -0.00360 0.00916 -0.00062 0.00079 0.00378 13 4XY -0.00093 0.00115 -0.00197 0.00123 -0.00182 14 4XZ -0.00264 0.00609 0.00204 -0.00113 0.00290 15 4YZ -0.00076 0.00278 0.00017 0.00078 0.00156 16 2 C 1S -0.00338 -0.00256 -0.00622 0.00442 -0.00778 17 2S 0.00581 0.00655 0.01853 -0.01275 0.01953 18 2PX -0.00248 0.01303 0.05234 -0.01320 -0.09595 19 2PY -0.01291 0.05039 0.13677 -0.05871 0.02133 20 2PZ 0.01548 0.03913 -0.03083 0.01262 0.06732 21 3S 0.01606 0.01080 -0.01224 0.01657 0.01466 22 3PX -0.00157 -0.01050 0.05378 -0.02953 -0.05666 23 3PY -0.00480 0.00966 0.01682 -0.00961 0.00987 24 3PZ 0.00693 -0.01470 -0.01456 0.00025 0.04225 25 4XX -0.00094 0.00035 0.00515 -0.00165 0.00137 26 4YY 0.00197 -0.00347 -0.00663 0.00265 -0.00410 27 4ZZ -0.00151 0.00077 0.00026 0.00010 -0.00218 28 4XY -0.00435 0.00588 0.00128 -0.00025 -0.00135 29 4XZ 0.00133 0.00138 0.00402 -0.00235 0.00624 30 4YZ -0.00222 0.01022 -0.00123 0.00048 0.00250 31 3 C 1S -0.00339 -0.00256 0.00623 -0.00442 -0.00778 32 2S 0.00582 0.00655 -0.01854 0.01276 0.01954 33 2PX -0.00252 0.01299 -0.05238 0.01321 -0.09596 34 2PY 0.01289 -0.05039 0.13677 -0.05870 -0.02132 35 2PZ 0.01550 0.03912 0.03081 -0.01262 0.06735 36 3S 0.01606 0.01082 0.01222 -0.01656 0.01464 37 3PX -0.00159 -0.01053 -0.05380 0.02955 -0.05666 38 3PY 0.00481 -0.00966 0.01683 -0.00961 -0.00985 39 3PZ 0.00692 -0.01470 0.01455 -0.00025 0.04227 40 4XX -0.00094 0.00035 -0.00514 0.00165 0.00137 41 4YY 0.00196 -0.00346 0.00662 -0.00265 -0.00410 42 4ZZ -0.00151 0.00076 -0.00026 -0.00010 -0.00218 43 4XY 0.00435 -0.00588 0.00128 -0.00025 0.00135 44 4XZ 0.00133 0.00137 -0.00401 0.00235 0.00624 45 4YZ 0.00222 -0.01022 -0.00122 0.00048 -0.00250 46 4 C 1S -0.00999 0.01764 0.01083 -0.00563 -0.00511 47 2S 0.02442 -0.04016 -0.02195 0.00835 0.01107 48 2PX 0.02173 -0.07886 -0.05002 0.02593 -0.06474 49 2PY -0.11435 0.19126 0.00072 0.00044 0.08213 50 2PZ 0.06209 -0.09332 -0.01745 0.01614 0.08545 51 3S 0.01834 -0.06651 -0.07765 0.05451 0.01058 52 3PX 0.00345 -0.03126 -0.03148 0.02534 -0.03996 53 3PY -0.03864 0.05038 0.01269 -0.00307 0.03212 54 3PZ 0.02361 -0.02974 -0.01972 0.01899 0.04541 55 4XX -0.00311 0.00315 -0.00321 0.00086 -0.00326 56 4YY 0.00326 -0.00571 0.00484 -0.00224 -0.00106 57 4ZZ -0.00360 0.00916 0.00062 -0.00079 0.00378 58 4XY 0.00093 -0.00115 -0.00197 0.00123 0.00182 59 4XZ -0.00264 0.00609 -0.00205 0.00113 0.00290 60 4YZ 0.00077 -0.00278 0.00017 0.00078 -0.00156 61 5 H 1S -0.06112 0.11469 -0.01201 0.01066 0.01680 62 2S -0.05779 0.11961 -0.00974 0.00875 0.01665 63 6 H 1S -0.06114 0.11467 0.01200 -0.01066 0.01680 64 2S -0.05780 0.11959 0.00973 -0.00875 0.01666 65 7 C 1S 0.01689 0.00694 -0.01729 -0.03095 -0.00027 66 2S -0.03769 -0.01689 0.03517 0.07035 0.00352 67 2PX 0.11954 0.02815 -0.05555 0.07431 0.12390 68 2PY -0.23109 -0.11830 -0.00832 0.00353 0.18252 69 2PZ -0.09961 -0.03291 0.08249 0.04470 -0.12769 70 3S -0.05887 -0.02340 0.07142 0.10611 0.00159 71 3PX 0.05941 0.01761 -0.05557 -0.00860 0.08672 72 3PY -0.05969 -0.02881 0.01931 0.05217 0.05865 73 3PZ -0.04602 -0.00576 0.03759 -0.01250 -0.08091 74 4XX 0.01016 0.00358 -0.00612 0.00543 0.00040 75 4YY -0.00909 -0.00439 -0.00395 -0.01151 0.00544 76 4ZZ 0.00694 0.00473 0.00789 0.00274 -0.00897 77 4XY 0.00675 0.00170 0.00604 0.00330 0.00188 78 4XZ 0.00732 0.00269 0.00250 0.00900 -0.00648 79 4YZ 0.00406 0.00261 -0.00412 0.00351 -0.00620 80 8 H 1S 0.10332 0.05195 -0.00695 0.00528 -0.04079 81 2S 0.09582 0.05553 -0.01356 -0.00958 -0.05590 82 9 C 1S 0.01690 0.00694 0.01728 0.03095 -0.00027 83 2S -0.03769 -0.01690 -0.03516 -0.07035 0.00351 84 2PX 0.11957 0.02817 0.05555 -0.07432 0.12389 85 2PY 0.23111 0.11830 -0.00839 0.00357 -0.18249 86 2PZ -0.09959 -0.03290 -0.08249 -0.04470 -0.12772 87 3S -0.05887 -0.02340 -0.07141 -0.10612 0.00158 88 3PX 0.05942 0.01762 0.05556 0.00859 0.08672 89 3PY 0.05970 0.02881 0.01930 0.05218 -0.05863 90 3PZ -0.04602 -0.00577 -0.03758 0.01251 -0.08091 91 4XX 0.01016 0.00359 0.00612 -0.00543 0.00039 92 4YY -0.00909 -0.00439 0.00395 0.01151 0.00544 93 4ZZ 0.00693 0.00473 -0.00790 -0.00274 -0.00897 94 4XY -0.00675 -0.00170 0.00604 0.00330 -0.00188 95 4XZ 0.00732 0.00269 -0.00250 -0.00900 -0.00648 96 4YZ -0.00407 -0.00262 -0.00412 0.00351 0.00620 97 10 H 1S 0.10333 0.05196 0.00693 -0.00527 -0.04078 98 2S 0.09582 0.05554 0.01353 0.00960 -0.05590 99 11 H 1S 0.01387 -0.03208 0.07864 -0.03235 -0.02008 100 2S 0.01011 -0.03590 0.08717 -0.02906 -0.02220 101 12 H 1S 0.01387 -0.03208 -0.07865 0.03236 -0.02009 102 2S 0.01013 -0.03590 -0.08718 0.02908 -0.02220 103 13 C 1S 0.00305 -0.02069 0.00249 -0.00130 -0.00272 104 2S -0.00755 0.04516 0.00035 0.00386 0.00792 105 2PX 0.08121 -0.04532 -0.15596 0.08158 0.08065 106 2PY 0.07393 -0.21890 0.01050 -0.00259 0.04210 107 2PZ 0.00720 -0.16430 0.09248 -0.04275 -0.06565 108 3S -0.00370 0.08486 -0.04622 -0.00037 -0.00103 109 3PX 0.03274 -0.01868 -0.06141 0.02248 0.03264 110 3PY 0.03467 -0.09032 0.04182 -0.01346 0.01866 111 3PZ 0.01608 -0.08315 0.06037 -0.02688 -0.02497 112 4XX 0.00435 -0.01049 -0.00122 0.00088 0.00329 113 4YY -0.00171 0.00682 0.00236 -0.00078 -0.00059 114 4ZZ -0.00110 -0.00220 0.00012 -0.00014 -0.00286 115 4XY 0.00073 -0.00053 -0.01121 0.00585 0.00004 116 4XZ 0.00447 0.00227 -0.00668 0.00433 0.00978 117 4YZ -0.00023 -0.00022 0.00379 -0.00186 -0.00002 118 14 H 1S 0.06088 -0.08555 -0.08470 0.04659 0.05426 119 2S 0.04164 -0.08611 -0.09765 0.06868 0.05670 120 15 H 1S -0.02004 -0.07969 0.11102 -0.05663 -0.05824 121 2S -0.02532 -0.07532 0.09570 -0.05375 -0.06184 122 16 C 1S 0.00305 -0.02069 -0.00248 0.00130 -0.00272 123 2S -0.00755 0.04516 -0.00037 -0.00386 0.00793 124 2PX 0.08124 -0.04525 0.15597 -0.08159 0.08061 125 2PY -0.07393 0.21893 0.01042 -0.00254 -0.04208 126 2PZ 0.00718 -0.16428 -0.09245 0.04274 -0.06563 127 3S -0.00372 0.08487 0.04619 0.00038 -0.00101 128 3PX 0.03277 -0.01865 0.06140 -0.02248 0.03263 129 3PY -0.03467 0.09034 0.04179 -0.01344 -0.01866 130 3PZ 0.01609 -0.08315 -0.06035 0.02687 -0.02493 131 4XX 0.00435 -0.01048 0.00123 -0.00088 0.00330 132 4YY -0.00171 0.00682 -0.00236 0.00079 -0.00059 133 4ZZ -0.00110 -0.00220 -0.00012 0.00015 -0.00286 134 4XY -0.00073 0.00052 -0.01121 0.00585 -0.00004 135 4XZ 0.00447 0.00227 0.00668 -0.00433 0.00977 136 4YZ 0.00023 0.00023 0.00379 -0.00186 0.00002 137 17 H 1S 0.06090 -0.08548 0.08476 -0.04662 0.05426 138 2S 0.04165 -0.08604 0.09771 -0.06872 0.05667 139 18 H 1S -0.02005 -0.07976 -0.11098 0.05661 -0.05821 140 2S -0.02533 -0.07538 -0.09567 0.05374 -0.06181 141 19 O 1S 0.03751 0.01425 -0.01760 -0.03612 -0.01841 142 2S -0.07463 -0.02607 0.03964 0.07271 0.03595 143 2PX -0.04359 -0.02393 0.17541 0.06751 0.13859 144 2PY -0.20892 -0.08340 0.09714 0.41169 0.10606 145 2PZ -0.11696 -0.03180 -0.20953 0.03333 -0.09783 146 3S -0.17862 -0.07431 0.06343 0.13345 0.08451 147 3PX -0.02994 -0.01449 0.12786 0.04962 0.09595 148 3PY -0.12844 -0.05035 0.06186 0.27483 0.06922 149 3PZ -0.07708 -0.02164 -0.13953 0.02383 -0.06025 150 4XX -0.00403 -0.00040 -0.00513 0.00060 -0.01004 151 4YY 0.01542 0.00641 -0.00348 -0.02028 -0.00698 152 4ZZ 0.00532 0.00242 0.00345 0.00181 0.00747 153 4XY 0.00010 -0.00003 -0.00861 -0.00813 -0.00210 154 4XZ 0.00067 0.00041 0.00242 -0.00199 0.00135 155 4YZ 0.00249 -0.00081 0.00771 -0.00316 0.00640 156 20 O 1S 0.03751 0.01425 0.01759 0.03612 -0.01841 157 2S -0.07463 -0.02607 -0.03962 -0.07271 0.03595 158 2PX -0.04363 -0.02397 -0.17539 -0.06752 0.13864 159 2PY 0.20894 0.08340 0.09703 0.41172 -0.10601 160 2PZ -0.11687 -0.03173 0.20958 -0.03324 -0.09791 161 3S -0.17862 -0.07431 -0.06338 -0.13345 0.08450 162 3PX -0.02996 -0.01452 -0.12784 -0.04962 0.09599 163 3PY 0.12846 0.05035 0.06180 0.27484 -0.06918 164 3PZ -0.07702 -0.02159 0.13956 -0.02377 -0.06031 165 4XX -0.00403 -0.00040 0.00513 -0.00060 -0.01004 166 4YY 0.01542 0.00641 0.00348 0.02029 -0.00698 167 4ZZ 0.00532 0.00242 -0.00345 -0.00181 0.00747 168 4XY -0.00010 0.00003 -0.00861 -0.00813 0.00211 169 4XZ 0.00067 0.00041 -0.00243 0.00199 0.00135 170 4YZ -0.00249 0.00081 0.00771 -0.00315 -0.00640 171 21 C 1S -0.03130 -0.01593 0.00001 0.00000 0.02086 172 2S 0.07641 0.03964 -0.00002 0.00000 -0.05254 173 2PX -0.15448 -0.07158 0.00002 -0.00001 -0.06518 174 2PY 0.00000 0.00000 -0.06914 -0.17973 -0.00003 175 2PZ -0.01808 0.00014 -0.00001 -0.00002 0.17945 176 3S 0.08255 0.04563 -0.00002 0.00001 -0.06788 177 3PX -0.06703 -0.03034 0.00001 -0.00001 -0.00660 178 3PY 0.00000 0.00000 -0.02101 -0.00551 -0.00001 179 3PZ -0.02678 0.00026 0.00000 0.00000 0.04819 180 4XX -0.00403 -0.00156 0.00000 0.00000 -0.01842 181 4YY -0.01126 -0.00388 0.00000 0.00000 0.00293 182 4ZZ 0.01304 0.00461 0.00000 0.00000 0.01775 183 4XY 0.00000 0.00000 0.01651 0.01811 0.00000 184 4XZ 0.00785 0.00305 0.00000 0.00000 -0.00391 185 4YZ 0.00000 0.00000 -0.00762 0.01714 0.00000 186 22 H 1S 0.05619 0.02390 -0.00001 0.00000 0.12007 187 2S 0.05455 0.01111 -0.00001 0.00000 0.15195 188 23 H 1S -0.05864 -0.02632 0.00001 0.00000 -0.10328 189 2S -0.06677 -0.02973 0.00001 0.00000 -0.09892 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 1 1 C 1S -0.00476 -0.00272 0.00196 -0.01120 -0.00590 2 2S 0.00545 0.01588 -0.00791 0.02347 0.01965 3 2PX -0.04988 0.14857 -0.00095 -0.19345 -0.11977 4 2PY 0.00448 -0.01674 -0.21060 0.00891 -0.02878 5 2PZ -0.05529 0.12128 0.02497 0.20518 0.15122 6 3S 0.04963 -0.07021 0.00325 0.05550 -0.04890 7 3PX -0.00352 0.02662 0.00315 -0.12751 -0.12093 8 3PY 0.02035 -0.04058 -0.07791 -0.00527 -0.07359 9 3PZ -0.00506 0.00322 0.02232 0.13574 0.09148 10 4XX 0.00023 0.00152 0.00351 -0.00666 -0.01018 11 4YY -0.00207 0.00041 -0.00856 0.00363 0.00345 12 4ZZ 0.00243 -0.00732 0.00764 0.00066 0.00536 13 4XY 0.00501 -0.01190 0.00292 -0.00789 0.00667 14 4XZ 0.00311 -0.00451 0.00650 -0.00105 -0.00071 15 4YZ 0.00530 -0.00992 0.00311 0.00356 -0.01174 16 2 C 1S -0.01043 -0.00118 -0.00072 0.01248 0.01316 17 2S 0.02695 -0.00314 0.00765 -0.02322 -0.02810 18 2PX 0.08864 -0.10029 -0.06194 -0.12503 -0.25640 19 2PY 0.05356 -0.02340 0.18182 -0.07743 -0.08080 20 2PZ 0.10169 -0.23176 0.05590 0.04047 0.15997 21 3S 0.02194 0.05075 -0.02049 -0.06287 -0.04138 22 3PX 0.04270 -0.04288 -0.02754 -0.07270 -0.19393 23 3PY 0.01133 0.02974 0.04897 -0.05952 -0.02268 24 3PZ 0.03860 -0.09629 0.02306 0.03571 0.14701 25 4XX -0.00064 0.00142 0.00777 0.01107 0.00724 26 4YY -0.00226 0.00267 -0.02073 0.00379 0.00184 27 4ZZ 0.00156 -0.00578 0.00930 -0.01078 -0.00813 28 4XY 0.00278 -0.00455 0.00177 -0.00378 -0.00203 29 4XZ 0.00614 0.00381 0.00469 -0.00194 0.00293 30 4YZ 0.00326 -0.00689 -0.00267 0.00447 0.00138 31 3 C 1S 0.01043 0.00118 -0.00072 0.01248 -0.01316 32 2S -0.02696 0.00313 0.00765 -0.02322 0.02808 33 2PX -0.08861 0.10024 -0.06201 -0.12501 0.25644 34 2PY 0.05357 -0.02356 -0.18182 0.07743 -0.08082 35 2PZ -0.10174 0.23178 0.05572 0.04045 -0.16000 36 3S -0.02197 -0.05078 -0.02049 -0.06291 0.04144 37 3PX -0.04268 0.04287 -0.02755 -0.07268 0.19394 38 3PY 0.01134 0.02969 -0.04898 0.05954 -0.02273 39 3PZ -0.03863 0.09630 0.02300 0.03569 -0.14707 40 4XX 0.00064 -0.00141 0.00777 0.01107 -0.00722 41 4YY 0.00225 -0.00268 -0.02072 0.00379 -0.00184 42 4ZZ -0.00156 0.00579 0.00930 -0.01078 0.00812 43 4XY 0.00278 -0.00455 -0.00177 0.00378 -0.00203 44 4XZ -0.00614 -0.00381 0.00470 -0.00194 -0.00293 45 4YZ 0.00326 -0.00689 0.00267 -0.00447 0.00138 46 4 C 1S 0.00476 0.00273 0.00196 -0.01120 0.00591 47 2S -0.00545 -0.01589 -0.00790 0.02347 -0.01967 48 2PX 0.04992 -0.14856 -0.00083 -0.19343 0.11956 49 2PY 0.00448 -0.01658 0.21061 -0.00890 -0.02875 50 2PZ 0.05528 -0.12127 0.02505 0.20518 -0.15108 51 3S -0.04962 0.07021 0.00323 0.05553 0.04887 52 3PX 0.00355 -0.02662 0.00320 -0.12749 0.12075 53 3PY 0.02036 -0.04053 0.07793 0.00526 -0.07359 54 3PZ 0.00506 -0.00321 0.02233 0.13575 -0.09138 55 4XX -0.00022 -0.00152 0.00351 -0.00665 0.01019 56 4YY 0.00207 -0.00040 -0.00856 0.00362 -0.00345 57 4ZZ -0.00243 0.00732 0.00764 0.00066 -0.00537 58 4XY 0.00501 -0.01190 -0.00292 0.00789 0.00667 59 4XZ -0.00311 0.00451 0.00649 -0.00105 0.00071 60 4YZ 0.00530 -0.00993 -0.00311 -0.00356 -0.01174 61 5 H 1S 0.05628 -0.12070 0.06932 -0.02890 -0.02584 62 2S 0.06642 -0.15110 0.08116 -0.03231 -0.05062 63 6 H 1S -0.05628 0.12074 0.06926 -0.02891 0.02584 64 2S -0.06642 0.15114 0.08108 -0.03232 0.05062 65 7 C 1S 0.00394 0.00532 -0.00346 -0.01309 -0.00048 66 2S -0.01438 -0.00844 0.00540 0.03296 0.00363 67 2PX 0.06827 0.04149 -0.04074 -0.03638 0.07517 68 2PY 0.02131 0.01537 -0.07046 -0.02276 -0.01357 69 2PZ -0.03286 -0.00483 0.01753 -0.00900 -0.10127 70 3S 0.03892 -0.03292 0.01008 0.03755 0.00185 71 3PX 0.06158 0.01580 -0.02908 -0.01482 0.08044 72 3PY 0.04198 0.00391 -0.02062 -0.01829 0.01799 73 3PZ -0.00483 -0.02485 0.01762 0.00808 -0.07053 74 4XX 0.01180 0.00671 -0.00324 -0.01368 -0.00966 75 4YY -0.00250 -0.00149 -0.00236 0.00225 0.00210 76 4ZZ -0.00724 -0.00410 0.00537 0.00947 0.00514 77 4XY -0.00318 -0.00175 -0.00108 0.00084 -0.00517 78 4XZ -0.00162 0.00018 0.00258 0.00409 0.00504 79 4YZ 0.00352 0.00072 0.00251 0.00145 0.00742 80 8 H 1S -0.01309 -0.01727 0.03247 0.04364 0.06506 81 2S -0.00241 -0.01913 0.03077 0.03395 0.06995 82 9 C 1S -0.00394 -0.00532 -0.00345 -0.01309 0.00046 83 2S 0.01437 0.00844 0.00539 0.03296 -0.00360 84 2PX -0.06826 -0.04153 -0.04073 -0.03639 -0.07545 85 2PY 0.02131 0.01543 0.07045 0.02276 -0.01347 86 2PZ 0.03286 0.00484 0.01753 -0.00900 0.10149 87 3S -0.03892 0.03293 0.01008 0.03756 -0.00171 88 3PX -0.06158 -0.01582 -0.02907 -0.01483 -0.08061 89 3PY 0.04198 0.00392 0.02060 0.01828 0.01807 90 3PZ 0.00484 0.02486 0.01761 0.00809 0.07070 91 4XX -0.01180 -0.00671 -0.00323 -0.01368 0.00968 92 4YY 0.00249 0.00149 -0.00236 0.00225 -0.00211 93 4ZZ 0.00724 0.00411 0.00537 0.00947 -0.00515 94 4XY -0.00318 -0.00175 0.00108 -0.00084 -0.00516 95 4XZ 0.00162 -0.00018 0.00258 0.00409 -0.00505 96 4YZ 0.00352 0.00072 -0.00251 -0.00145 0.00740 97 10 H 1S 0.01308 0.01730 0.03246 0.04365 -0.06509 98 2S 0.00241 0.01916 0.03077 0.03396 -0.07002 99 11 H 1S 0.02692 -0.02565 -0.15224 0.03721 -0.02189 100 2S 0.04164 -0.03576 -0.16878 0.04308 -0.05194 101 12 H 1S -0.02693 0.02557 -0.15225 0.03722 0.02187 102 2S -0.04165 0.03566 -0.16879 0.04309 0.05192 103 13 C 1S 0.01000 -0.00302 0.00649 0.00204 -0.00751 104 2S -0.02397 0.00983 -0.01911 -0.00732 0.00931 105 2PX -0.14177 -0.16972 0.00764 0.05502 -0.07888 106 2PY -0.01369 0.01048 0.27372 -0.09271 -0.01319 107 2PZ 0.17318 -0.18132 -0.03432 0.01722 0.03516 108 3S -0.05249 0.02785 -0.00793 -0.01555 0.09904 109 3PX -0.07492 -0.08645 0.00324 0.01733 -0.04011 110 3PY -0.01212 -0.00211 0.13290 -0.06111 -0.01253 111 3PZ 0.06069 -0.11416 -0.03280 -0.01014 0.01889 112 4XX 0.00130 -0.00941 0.00760 0.00246 -0.00619 113 4YY 0.00038 0.00084 -0.01219 0.00278 -0.00399 114 4ZZ 0.00066 0.00559 0.00678 -0.00717 0.00915 115 4XY -0.00981 -0.01125 0.00068 -0.00033 -0.00312 116 4XZ -0.00982 -0.00252 0.00308 0.00570 -0.01276 117 4YZ 0.01006 -0.01132 0.00382 -0.00204 0.00325 118 14 H 1S -0.06149 -0.13918 0.06458 0.01832 -0.06721 119 2S -0.01784 -0.12494 0.06747 0.04701 -0.11832 120 15 H 1S 0.14063 -0.00335 0.03759 -0.04875 0.08658 121 2S 0.14963 0.00232 0.04292 -0.04231 0.10184 122 16 C 1S -0.00999 0.00302 0.00649 0.00204 0.00753 123 2S 0.02397 -0.00984 -0.01910 -0.00731 -0.00935 124 2PX 0.14176 0.16975 0.00746 0.05504 0.07889 125 2PY -0.01371 0.01027 -0.27372 0.09271 -0.01323 126 2PZ -0.17317 0.18130 -0.03446 0.01721 -0.03511 127 3S 0.05250 -0.02785 -0.00792 -0.01557 -0.09910 128 3PX 0.07492 0.08647 0.00316 0.01733 0.04013 129 3PY -0.01213 -0.00222 -0.13289 0.06110 -0.01255 130 3PZ -0.06069 0.11413 -0.03288 -0.01012 -0.01885 131 4XX -0.00129 0.00941 0.00760 0.00247 0.00621 132 4YY -0.00038 -0.00084 -0.01218 0.00278 0.00398 133 4ZZ -0.00066 -0.00559 0.00679 -0.00717 -0.00915 134 4XY -0.00981 -0.01125 -0.00067 0.00033 -0.00312 135 4XZ 0.00982 0.00251 0.00308 0.00570 0.01275 136 4YZ 0.01006 -0.01132 -0.00382 0.00204 0.00325 137 17 H 1S 0.06153 0.13920 0.06445 0.01833 0.06723 138 2S 0.01786 0.12496 0.06734 0.04702 0.11834 139 18 H 1S -0.14061 0.00341 0.03764 -0.04876 -0.08655 140 2S -0.14961 -0.00225 0.04297 -0.04234 -0.10177 141 19 O 1S -0.00440 -0.00152 0.00621 0.00387 -0.00232 142 2S 0.00431 0.00462 -0.01234 -0.00699 0.00183 143 2PX -0.17414 -0.06327 -0.06113 -0.10721 0.07196 144 2PY 0.09829 0.05450 -0.03247 -0.00043 -0.00158 145 2PZ 0.24696 0.11979 0.06055 0.16849 -0.07475 146 3S 0.03609 -0.00560 -0.02748 -0.02268 0.02596 147 3PX -0.13312 -0.04312 -0.04359 -0.07749 0.06062 148 3PY 0.06155 0.03941 -0.02185 0.00020 -0.00651 149 3PZ 0.16747 0.08428 0.04201 0.12561 -0.06624 150 4XX 0.00450 0.00313 0.00401 0.00662 0.00115 151 4YY -0.00626 -0.00197 0.00166 0.00057 -0.00071 152 4ZZ -0.00321 -0.00022 -0.00221 -0.00374 -0.00434 153 4XY 0.00615 0.00148 0.00085 0.00285 -0.00245 154 4XZ -0.00109 -0.00037 -0.00081 -0.00131 -0.00043 155 4YZ -0.01005 -0.00528 -0.00312 -0.00633 0.00288 156 20 O 1S 0.00440 0.00153 0.00621 0.00387 0.00233 157 2S -0.00431 -0.00464 -0.01234 -0.00699 -0.00184 158 2PX 0.17415 0.06323 -0.06115 -0.10718 -0.07168 159 2PY 0.09835 0.05456 0.03245 0.00041 -0.00156 160 2PZ -0.24696 -0.11973 0.06060 0.16845 0.07443 161 3S -0.03609 0.00557 -0.02748 -0.02268 -0.02606 162 3PX 0.13312 0.04308 -0.04360 -0.07747 -0.06039 163 3PY 0.06159 0.03945 0.02184 -0.00023 -0.00651 164 3PZ -0.16747 -0.08423 0.04204 0.12558 0.06598 165 4XX -0.00450 -0.00313 0.00401 0.00662 -0.00115 166 4YY 0.00626 0.00197 0.00166 0.00057 0.00071 167 4ZZ 0.00321 0.00022 -0.00221 -0.00374 0.00435 168 4XY 0.00615 0.00148 -0.00085 -0.00285 -0.00244 169 4XZ 0.00109 0.00036 -0.00081 -0.00131 0.00043 170 4YZ -0.01005 -0.00528 0.00312 0.00633 0.00287 171 21 C 1S 0.00000 0.00000 -0.00483 -0.00072 0.00000 172 2S 0.00000 0.00001 0.01383 0.00372 0.00001 173 2PX 0.00000 0.00001 0.03288 0.07149 -0.00005 174 2PY -0.01506 0.00163 0.00000 0.00001 -0.00730 175 2PZ 0.00000 -0.00004 -0.08194 -0.11324 0.00002 176 3S 0.00000 0.00001 0.01435 0.00063 0.00003 177 3PX 0.00000 0.00000 0.00509 0.00276 -0.00001 178 3PY 0.01074 0.00629 0.00000 0.00000 -0.01241 179 3PZ 0.00000 -0.00001 -0.02067 -0.01324 -0.00004 180 4XX 0.00000 0.00000 0.00861 0.01578 -0.00001 181 4YY 0.00000 0.00000 0.00006 0.00385 0.00000 182 4ZZ 0.00000 0.00000 -0.00936 -0.02004 0.00001 183 4XY -0.00912 -0.00346 0.00000 0.00000 0.00582 184 4XZ 0.00000 0.00000 0.00054 -0.00058 0.00000 185 4YZ 0.01719 0.00728 0.00000 0.00000 -0.00599 186 22 H 1S 0.00000 -0.00003 -0.05915 -0.10844 0.00007 187 2S 0.00000 -0.00003 -0.07279 -0.14170 0.00012 188 23 H 1S 0.00000 0.00002 0.04716 0.08540 -0.00007 189 2S 0.00000 0.00002 0.05042 0.11071 -0.00011 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00699 0.01019 0.08379 0.11232 1 1 C 1S -0.00195 0.00460 0.00662 0.02285 -0.02043 2 2S 0.00987 -0.00466 -0.01375 -0.05096 0.02314 3 2PX 0.15338 -0.12032 0.20348 0.03997 -0.07620 4 2PY 0.02326 -0.03531 0.00586 0.03602 -0.05710 5 2PZ -0.11243 0.10306 -0.15785 0.02654 -0.09757 6 3S 0.02455 -0.03350 0.00392 -0.24365 0.42058 7 3PX 0.12898 -0.17256 0.30038 0.08834 -0.15506 8 3PY 0.00704 -0.02143 0.06005 0.06201 -0.11730 9 3PZ -0.08397 0.14983 -0.17061 0.09418 -0.19305 10 4XX -0.00253 0.01610 0.00009 -0.00056 0.00122 11 4YY 0.00188 -0.00378 0.00175 -0.00387 -0.00097 12 4ZZ 0.00269 -0.00941 0.00077 0.00528 -0.00295 13 4XY 0.00497 -0.00830 -0.01074 0.00493 -0.00732 14 4XZ 0.00085 0.00539 0.00099 0.00230 -0.00122 15 4YZ -0.00559 0.01375 0.00903 0.00596 -0.00807 16 2 C 1S -0.00471 -0.02868 -0.00878 0.02362 -0.04188 17 2S 0.02219 0.05170 0.04379 -0.04895 0.06230 18 2PX -0.03723 0.29286 0.00754 -0.00130 0.03378 19 2PY -0.00643 0.09312 0.01672 0.07478 -0.08531 20 2PZ 0.02575 -0.18158 -0.01156 0.00264 -0.01082 21 3S -0.04328 0.21337 -0.08600 -0.26255 0.59802 22 3PX -0.01532 0.37272 0.00101 0.00394 0.12809 23 3PY -0.03919 0.10306 -0.02712 0.16935 -0.23973 24 3PZ 0.04483 -0.21543 -0.03714 0.04885 0.06926 25 4XX -0.01125 0.00017 -0.01993 -0.00063 -0.00327 26 4YY 0.00295 -0.00194 0.00423 0.00824 -0.00911 27 4ZZ 0.00570 -0.00745 0.01353 -0.00331 0.00293 28 4XY -0.00115 -0.00501 -0.00004 -0.00251 0.00055 29 4XZ 0.00523 0.00385 0.00879 -0.00656 -0.00084 30 4YZ -0.00006 0.00467 0.00027 0.00384 0.00171 31 3 C 1S -0.00473 -0.02868 0.00882 0.02362 -0.04189 32 2S 0.02223 0.05165 -0.04385 -0.04894 0.06232 33 2PX -0.03689 0.29282 -0.00789 -0.00127 0.03382 34 2PY 0.00633 -0.09312 0.01684 -0.07481 0.08531 35 2PZ 0.02553 -0.18156 0.01180 0.00261 -0.01081 36 3S -0.04323 0.21356 0.08576 -0.26265 0.59800 37 3PX -0.01503 0.37270 -0.00152 0.00401 0.12816 38 3PY 0.03918 -0.10312 -0.02699 -0.16937 0.23977 39 3PZ 0.04464 -0.21537 0.03743 0.04879 0.06928 40 4XX -0.01126 0.00020 0.01993 -0.00062 -0.00327 41 4YY 0.00295 -0.00195 -0.00423 0.00824 -0.00911 42 4ZZ 0.00571 -0.00747 -0.01352 -0.00332 0.00293 43 4XY 0.00115 0.00500 -0.00005 0.00252 -0.00055 44 4XZ 0.00523 0.00384 -0.00879 -0.00656 -0.00084 45 4YZ 0.00006 -0.00467 0.00028 -0.00384 -0.00171 46 4 C 1S -0.00195 0.00460 -0.00663 0.02284 -0.02044 47 2S 0.00984 -0.00464 0.01376 -0.05094 0.02314 48 2PX 0.15355 -0.12053 -0.20335 0.03991 -0.07622 49 2PY -0.02331 0.03532 0.00584 -0.03603 0.05712 50 2PZ -0.11264 0.10322 0.15772 0.02658 -0.09754 51 3S 0.02464 -0.03353 -0.00386 -0.24357 0.42069 52 3PX 0.12917 -0.17288 -0.30017 0.08826 -0.15507 53 3PY -0.00716 0.02152 0.06006 -0.06202 0.11732 54 3PZ -0.08409 0.15000 0.17042 0.09428 -0.19300 55 4XX -0.00251 0.01610 -0.00012 -0.00056 0.00123 56 4YY 0.00188 -0.00378 -0.00175 -0.00387 -0.00098 57 4ZZ 0.00268 -0.00941 -0.00075 0.00528 -0.00295 58 4XY -0.00496 0.00829 -0.01075 -0.00494 0.00732 59 4XZ 0.00085 0.00539 -0.00099 0.00230 -0.00121 60 4YZ 0.00558 -0.01374 0.00905 -0.00596 0.00807 61 5 H 1S -0.00342 0.02131 0.01090 0.02993 -0.02733 62 2S -0.00401 0.06251 0.06745 0.37816 -0.61044 63 6 H 1S -0.00339 0.02130 -0.01093 0.02993 -0.02733 64 2S -0.00393 0.06243 -0.06756 0.37815 -0.61045 65 7 C 1S 0.01561 0.01169 0.05211 0.01389 -0.00961 66 2S -0.02636 -0.03790 -0.11163 -0.04163 0.00099 67 2PX 0.22005 0.15883 0.23721 0.01564 -0.06761 68 2PY 0.08634 0.03389 0.07430 0.03084 -0.05608 69 2PZ -0.17716 -0.09921 -0.20972 0.03481 -0.11981 70 3S -0.11583 0.00269 -0.27486 -0.14089 0.29369 71 3PX 0.14342 0.20323 0.31497 0.07921 -0.14867 72 3PY 0.07614 0.00790 0.23625 0.04992 -0.12636 73 3PZ -0.13610 -0.08008 -0.11702 0.10459 -0.27844 74 4XX -0.00839 0.00552 0.00421 0.00188 0.00358 75 4YY 0.00092 -0.00096 0.00407 -0.00079 -0.00558 76 4ZZ 0.01024 0.00183 0.00642 0.00347 -0.00129 77 4XY 0.01161 0.01368 -0.01145 0.00154 -0.00287 78 4XZ 0.00281 -0.01141 0.00576 -0.00155 0.00412 79 4YZ -0.01257 -0.01065 0.00816 0.00258 -0.01277 80 8 H 1S 0.00989 -0.02410 0.06325 0.00918 -0.03360 81 2S 0.04022 -0.05963 0.35374 0.28063 -0.60421 82 9 C 1S 0.01561 0.01163 -0.05213 0.01390 -0.00960 83 2S -0.02637 -0.03776 0.11169 -0.04165 0.00095 84 2PX 0.21995 0.15852 -0.23742 0.01567 -0.06760 85 2PY -0.08633 -0.03378 0.07431 -0.03085 0.05606 86 2PZ -0.17703 -0.09894 0.20983 0.03479 -0.11986 87 3S -0.11585 0.00297 0.27489 -0.14093 0.29367 88 3PX 0.14331 0.20286 -0.31524 0.07928 -0.14862 89 3PY -0.07610 -0.00763 0.23625 -0.04995 0.12629 90 3PZ -0.13601 -0.07994 0.11713 0.10462 -0.27847 91 4XX -0.00837 0.00551 -0.00422 0.00188 0.00358 92 4YY 0.00091 -0.00097 -0.00407 -0.00079 -0.00558 93 4ZZ 0.01024 0.00183 -0.00641 0.00347 -0.00128 94 4XY -0.01162 -0.01369 -0.01143 -0.00153 0.00287 95 4XZ 0.00280 -0.01142 -0.00574 -0.00155 0.00413 96 4YZ 0.01258 0.01067 0.00815 -0.00259 0.01277 97 10 H 1S 0.00980 -0.02419 -0.06323 0.00918 -0.03358 98 2S 0.04013 -0.06006 -0.35371 0.28068 -0.60412 99 11 H 1S 0.01302 -0.01335 -0.01335 0.02888 -0.02885 100 2S 0.00686 -0.05556 -0.01293 0.42890 -0.62084 101 12 H 1S 0.01304 -0.01334 0.01335 0.02888 -0.02885 102 2S 0.00692 -0.05553 0.01293 0.42884 -0.62079 103 13 C 1S -0.01157 0.01411 0.01541 0.05242 0.00920 104 2S 0.02705 -0.02560 -0.03229 -0.07738 -0.00302 105 2PX -0.00745 0.01030 0.02049 -0.09419 -0.10187 106 2PY -0.00756 0.01787 -0.02728 -0.05154 -0.02530 107 2PZ -0.04300 0.02632 0.05412 -0.08097 0.00527 108 3S 0.03924 -0.12995 -0.14370 -0.73834 -0.26471 109 3PX -0.01338 0.01227 0.05386 -0.18145 -0.21141 110 3PY -0.00262 -0.01358 -0.04796 -0.19722 -0.15838 111 3PZ -0.03372 0.01990 0.04196 -0.16108 0.07279 112 4XX -0.00183 -0.00650 0.00244 0.01073 0.00045 113 4YY 0.00255 -0.00565 -0.00081 -0.00369 -0.00067 114 4ZZ -0.00267 0.01495 -0.00076 0.00228 -0.00187 115 4XY 0.00040 0.00587 0.00101 0.00322 0.00055 116 4XZ 0.00392 -0.01388 -0.00243 0.00026 0.00083 117 4YZ -0.00099 0.00202 0.00226 0.00681 -0.00837 118 14 H 1S 0.00218 -0.02834 0.00552 0.03639 0.00738 119 2S 0.02543 -0.04312 0.00654 0.67012 0.35014 120 15 H 1S -0.01959 0.06087 0.01280 0.01248 -0.01631 121 2S -0.04983 0.20041 0.09812 0.34462 -0.17668 122 16 C 1S -0.01156 0.01410 -0.01543 0.05242 0.00920 123 2S 0.02704 -0.02557 0.03233 -0.07737 -0.00302 124 2PX -0.00735 0.01028 -0.02052 -0.09420 -0.10190 125 2PY 0.00756 -0.01793 -0.02724 0.05153 0.02530 126 2PZ -0.04304 0.02624 -0.05414 -0.08094 0.00529 127 3S 0.03907 -0.12986 0.14387 -0.73826 -0.26478 128 3PX -0.01334 0.01219 -0.05390 -0.18145 -0.21140 129 3PY 0.00260 0.01347 -0.04797 0.19718 0.15832 130 3PZ -0.03374 0.01979 -0.04196 -0.16090 0.07298 131 4XX -0.00182 -0.00651 -0.00243 0.01073 0.00045 132 4YY 0.00255 -0.00565 0.00082 -0.00368 -0.00067 133 4ZZ -0.00268 0.01496 0.00074 0.00227 -0.00187 134 4XY -0.00040 -0.00587 0.00102 -0.00322 -0.00055 135 4XZ 0.00394 -0.01387 0.00245 0.00026 0.00083 136 4YZ 0.00100 -0.00202 0.00226 -0.00682 0.00837 137 17 H 1S 0.00228 -0.02837 -0.00547 0.03639 0.00739 138 2S 0.02562 -0.04313 -0.00645 0.66997 0.35017 139 18 H 1S -0.01971 0.06087 -0.01288 0.01247 -0.01632 140 2S -0.04996 0.20033 -0.09843 0.34456 -0.17675 141 19 O 1S -0.00599 0.00575 0.01755 0.01155 -0.00909 142 2S 0.00548 -0.00826 -0.04327 -0.03193 0.00994 143 2PX -0.18577 -0.01605 0.12507 0.01591 -0.06026 144 2PY 0.02662 0.01482 0.01591 0.01248 -0.02724 145 2PZ 0.21705 0.08066 -0.08201 0.00358 -0.00482 146 3S 0.06526 -0.07385 -0.11188 -0.11299 0.12156 147 3PX -0.15616 -0.00513 0.10861 0.03681 -0.07008 148 3PY 0.01185 0.02618 0.00819 0.07042 -0.05142 149 3PZ 0.17788 0.09782 -0.09534 0.04666 0.02239 150 4XX -0.00410 -0.00186 0.01483 -0.00271 -0.00461 151 4YY -0.00348 0.00090 -0.00163 -0.00300 -0.00383 152 4ZZ -0.00104 0.00592 -0.00725 -0.00047 -0.00323 153 4XY 0.00705 -0.00053 -0.00326 -0.00059 -0.00353 154 4XZ 0.00027 -0.00120 0.00156 -0.01156 -0.00506 155 4YZ -0.00293 0.00122 0.00246 0.00326 0.00296 156 20 O 1S -0.00598 0.00573 -0.01756 0.01154 -0.00906 157 2S 0.00548 -0.00821 0.04328 -0.03192 0.00991 158 2PX -0.18586 -0.01622 -0.12506 0.01592 -0.06026 159 2PY -0.02667 -0.01482 0.01592 -0.01248 0.02721 160 2PZ 0.21714 0.08078 0.08192 0.00358 -0.00485 161 3S 0.06520 -0.07374 0.11199 -0.11293 0.12132 162 3PX -0.15623 -0.00527 -0.10861 0.03683 -0.07010 163 3PY -0.01190 -0.02619 0.00821 -0.07041 0.05135 164 3PZ 0.17797 0.09795 0.09523 0.04663 0.02233 165 4XX -0.00410 -0.00188 -0.01483 -0.00271 -0.00460 166 4YY -0.00348 0.00090 0.00163 -0.00300 -0.00382 167 4ZZ -0.00103 0.00593 0.00724 -0.00047 -0.00322 168 4XY -0.00705 0.00053 -0.00326 0.00059 0.00354 169 4XZ 0.00027 -0.00120 -0.00156 -0.01156 -0.00506 170 4YZ 0.00294 -0.00122 0.00246 -0.00326 -0.00296 171 21 C 1S 0.00840 -0.00001 0.00000 0.05871 0.04879 172 2S -0.02049 -0.00328 0.00000 -0.10857 -0.07177 173 2PX 0.07240 0.00106 0.00000 -0.05296 -0.05271 174 2PY -0.00001 0.00003 0.06579 0.00003 -0.00004 175 2PZ -0.02597 0.02195 -0.00001 -0.19215 -0.16880 176 3S -0.04373 0.02255 -0.00002 -0.80837 -0.80857 177 3PX 0.01174 0.01859 -0.00001 -0.17750 -0.14511 178 3PY -0.00002 0.00006 0.11938 0.00008 -0.00010 179 3PZ 0.05638 0.04089 -0.00002 -0.48223 -0.43516 180 4XX 0.01838 0.00011 0.00000 0.01076 0.00338 181 4YY 0.00230 0.00338 0.00000 0.00118 -0.00217 182 4ZZ -0.01983 -0.00331 0.00000 0.00491 0.00638 183 4XY 0.00000 0.00001 0.01363 0.00000 0.00000 184 4XZ 0.00046 0.00052 0.00000 -0.00823 -0.00557 185 4YZ 0.00000 0.00000 -0.00627 0.00000 0.00000 186 22 H 1S -0.08858 -0.01615 0.00001 0.02914 0.04104 187 2S -0.16275 -0.08591 0.00006 0.84944 0.84396 188 23 H 1S 0.09039 0.00386 0.00000 0.03349 0.02901 189 2S 0.14834 0.00358 0.00000 0.46149 0.42994 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12247 0.12316 0.13517 0.14424 1 1 C 1S -0.01469 0.01329 -0.03551 -0.01152 0.01724 2 2S 0.02925 -0.03686 0.05313 0.02270 -0.04592 3 2PX -0.20626 0.06431 -0.03860 -0.04249 -0.01093 4 2PY 0.01538 -0.01238 -0.04977 -0.01765 0.02893 5 2PZ 0.17846 -0.06624 -0.10283 0.00495 0.07770 6 3S 0.08373 -0.07431 0.54973 0.13733 -0.28549 7 3PX -0.36935 0.17293 -0.09696 -0.06048 0.04034 8 3PY -0.00919 0.03514 -0.19857 -0.03519 0.12844 9 3PZ 0.25905 -0.09536 -0.21151 -0.02207 0.10534 10 4XX 0.00911 -0.00566 -0.00668 -0.00170 0.00608 11 4YY -0.00705 0.00493 0.00451 0.00139 -0.00422 12 4ZZ -0.00669 0.00217 -0.00544 -0.00081 -0.00409 13 4XY 0.00975 -0.00313 -0.00603 -0.00813 0.00192 14 4XZ 0.00165 -0.00402 -0.00389 -0.00212 -0.00251 15 4YZ -0.00496 0.00064 -0.00978 0.00140 0.00319 16 2 C 1S -0.01242 0.01043 0.00400 -0.00801 -0.01008 17 2S 0.02189 -0.01827 -0.01692 0.02438 0.01474 18 2PX 0.20674 -0.13170 -0.04390 0.02639 0.03316 19 2PY 0.06489 -0.07534 -0.06340 -0.02526 0.00231 20 2PZ -0.09823 0.06741 -0.02152 -0.02582 0.01731 21 3S 0.13126 -0.09163 -0.00486 0.04225 0.14371 22 3PX 0.26586 -0.25718 -0.07714 0.11183 -0.05452 23 3PY 0.13982 -0.21400 -0.13686 -0.09399 -0.02003 24 3PZ -0.14779 0.00972 0.04863 -0.18960 -0.00185 25 4XX 0.00751 -0.00129 0.00521 -0.00037 -0.00388 26 4YY 0.00258 -0.00277 -0.00863 -0.00710 0.00507 27 4ZZ -0.01374 0.00790 0.00153 0.00657 -0.00244 28 4XY -0.00787 0.00720 0.01053 -0.00574 0.00282 29 4XZ 0.00241 -0.00424 0.00488 0.00070 0.00048 30 4YZ 0.00725 -0.00381 0.00076 0.00432 -0.00346 31 3 C 1S 0.01241 -0.01041 0.00410 -0.00801 -0.01004 32 2S -0.02186 0.01816 -0.01711 0.02439 0.01467 33 2PX -0.20666 0.13135 -0.04526 0.02645 0.03317 34 2PY 0.06481 -0.07483 0.06414 0.02519 -0.00257 35 2PZ 0.09828 -0.06760 -0.02084 -0.02584 0.01731 36 3S -0.13121 0.09176 -0.00567 0.04204 0.14285 37 3PX -0.26570 0.25659 -0.07959 0.11188 -0.05451 38 3PY 0.13966 -0.21288 0.13877 0.09388 0.01927 39 3PZ 0.14775 -0.00936 0.04897 -0.18968 -0.00187 40 4XX -0.00752 0.00134 0.00519 -0.00037 -0.00387 41 4YY -0.00256 0.00270 -0.00865 -0.00709 0.00507 42 4ZZ 0.01374 -0.00789 0.00161 0.00656 -0.00245 43 4XY -0.00785 0.00712 -0.01060 0.00574 -0.00282 44 4XZ -0.00242 0.00428 0.00485 0.00070 0.00048 45 4YZ 0.00725 -0.00381 -0.00073 -0.00433 0.00346 46 4 C 1S 0.01474 -0.01357 -0.03539 -0.01151 0.01726 47 2S -0.02934 0.03730 0.05280 0.02269 -0.04595 48 2PX 0.20628 -0.06461 -0.03775 -0.04253 -0.01093 49 2PY 0.01530 -0.01196 0.04993 0.01763 -0.02902 50 2PZ -0.17829 0.06539 -0.10363 0.00502 0.07782 51 3S -0.08451 0.07878 0.54897 0.13717 -0.28610 52 3PX 0.36946 -0.17371 -0.09500 -0.06047 0.04045 53 3PY -0.00950 0.03676 0.19839 0.03515 -0.12835 54 3PZ -0.25876 0.09365 -0.21270 -0.02187 0.10567 55 4XX -0.00909 0.00561 -0.00674 -0.00169 0.00609 56 4YY 0.00703 -0.00489 0.00456 0.00139 -0.00423 57 4ZZ 0.00669 -0.00222 -0.00541 -0.00081 -0.00409 58 4XY 0.00974 -0.00308 0.00607 0.00813 -0.00192 59 4XZ -0.00164 0.00400 -0.00392 -0.00211 -0.00251 60 4YZ -0.00498 0.00071 0.00977 -0.00140 -0.00318 61 5 H 1S -0.01552 -0.00659 -0.05051 -0.02521 0.00284 62 2S -0.04191 0.04429 -0.71017 -0.19455 0.35498 63 6 H 1S 0.01559 0.00620 -0.05055 -0.02521 0.00284 64 2S 0.04291 -0.05005 -0.70984 -0.19430 0.35558 65 7 C 1S 0.04795 -0.00478 0.00441 0.02435 0.04018 66 2S -0.10826 0.00038 -0.02732 -0.02954 -0.08330 67 2PX 0.06046 -0.25232 0.06403 0.06633 -0.11905 68 2PY 0.09224 0.04990 0.00962 0.09772 0.05143 69 2PZ -0.10925 0.05742 0.07980 0.17976 -0.10598 70 3S -0.37778 0.13562 -0.07424 -0.54019 -0.46644 71 3PX 0.18589 -0.44149 0.14954 0.22743 -0.28794 72 3PY 0.15628 0.23163 0.04309 0.24364 0.21892 73 3PZ 0.02090 0.07149 0.19137 0.38937 -0.20660 74 4XX 0.00753 -0.00246 -0.00619 0.00002 0.00834 75 4YY -0.00150 -0.00781 -0.00047 0.00530 -0.01141 76 4ZZ 0.00678 0.00150 0.00663 0.00097 0.00472 77 4XY 0.00013 0.01187 0.00428 0.01083 -0.01372 78 4XZ 0.00121 0.00904 -0.00762 0.00082 0.01365 79 4YZ 0.00253 -0.00006 0.01331 0.01507 -0.01041 80 8 H 1S 0.04682 0.03246 0.03810 0.05617 -0.00896 81 2S 0.41290 0.11924 0.35409 0.94722 0.08333 82 9 C 1S -0.04793 0.00480 0.00428 0.02437 0.04024 83 2S 0.10827 -0.00056 -0.02712 -0.02955 -0.08338 84 2PX -0.06062 0.25286 0.06194 0.06636 -0.11904 85 2PY 0.09219 0.04988 -0.00987 -0.09778 -0.05144 86 2PZ 0.10914 -0.05681 0.08042 0.17973 -0.10586 87 3S 0.37760 -0.13593 -0.07245 -0.54039 -0.46744 88 3PX -0.18625 0.44273 0.14573 0.22748 -0.28775 89 3PY 0.15622 0.23141 -0.04469 -0.24371 -0.21879 90 3PZ -0.02117 -0.06999 0.19185 0.38938 -0.20608 91 4XX -0.00752 0.00241 -0.00623 0.00002 0.00835 92 4YY 0.00149 0.00781 -0.00052 0.00530 -0.01141 93 4ZZ -0.00679 -0.00145 0.00663 0.00097 0.00473 94 4XY 0.00014 0.01183 -0.00437 -0.01083 0.01372 95 4XZ -0.00119 -0.00910 -0.00756 0.00081 0.01366 96 4YZ 0.00255 -0.00016 -0.01331 -0.01507 0.01041 97 10 H 1S -0.04687 -0.03216 0.03828 0.05617 -0.00896 98 2S -0.41323 -0.11675 0.35424 0.94736 0.08426 99 11 H 1S -0.01966 0.01709 -0.02660 -0.02467 0.01512 100 2S -0.09641 0.19841 -0.19899 -0.22079 -0.05238 101 12 H 1S 0.01970 -0.01731 -0.02643 -0.02469 0.01509 102 2S 0.09666 -0.20015 -0.19717 -0.22106 -0.05370 103 13 C 1S 0.00822 0.02089 0.01863 -0.03955 -0.00564 104 2S -0.00741 -0.00501 -0.01714 0.04340 0.00175 105 2PX -0.04539 -0.02596 0.11934 -0.11345 0.09430 106 2PY 0.05818 -0.05304 -0.02560 0.06762 0.01914 107 2PZ -0.02593 -0.01228 -0.14050 0.08817 0.01753 108 3S -0.13027 -0.44881 -0.39938 0.70599 0.14596 109 3PX -0.14951 -0.08433 0.34186 -0.30784 0.28077 110 3PY 0.15464 -0.10115 -0.13657 0.19192 0.03921 111 3PZ -0.04660 0.01112 -0.36408 0.20458 0.03936 112 4XX 0.00359 0.00006 0.00593 -0.00341 -0.00482 113 4YY 0.00718 -0.00133 0.00095 -0.00205 -0.00171 114 4ZZ -0.00924 0.00874 -0.00223 -0.00287 0.00399 115 4XY -0.00507 0.00117 -0.01140 0.00253 -0.00577 116 4XZ 0.00817 -0.00746 -0.01276 -0.00043 0.00028 117 4YZ -0.00192 0.00065 0.00399 -0.00403 -0.00053 118 14 H 1S 0.02407 -0.01421 -0.03243 0.00355 -0.02959 119 2S 0.18910 0.24126 -0.18619 -0.04949 -0.45192 120 15 H 1S -0.04446 0.03884 0.06327 -0.02405 0.01625 121 2S -0.19432 0.21273 0.88163 -0.81910 0.17510 122 16 C 1S -0.00826 -0.02074 0.01878 -0.03953 -0.00565 123 2S 0.00745 0.00487 -0.01717 0.04339 0.00172 124 2PX 0.04515 0.02691 0.11915 -0.11346 0.09433 125 2PY 0.05814 -0.05284 0.02617 -0.06769 -0.01924 126 2PZ 0.02615 0.01118 -0.14057 0.08817 0.01757 127 3S 0.13092 0.44566 -0.40258 0.70576 0.14639 128 3PX 0.14886 0.08699 0.34118 -0.30782 0.28088 129 3PY 0.15444 -0.10005 0.13781 -0.19210 -0.03918 130 3PZ 0.04724 -0.01401 -0.36403 0.20473 0.03932 131 4XX -0.00361 -0.00001 0.00592 -0.00341 -0.00483 132 4YY -0.00718 0.00134 0.00093 -0.00205 -0.00170 133 4ZZ 0.00925 -0.00876 -0.00214 -0.00287 0.00398 134 4XY -0.00508 0.00126 0.01138 -0.00253 0.00577 135 4XZ -0.00815 0.00736 -0.01283 -0.00043 0.00029 136 4YZ -0.00191 0.00062 -0.00399 0.00403 0.00053 137 17 H 1S -0.02402 0.01396 -0.03258 0.00355 -0.02961 138 2S -0.18871 -0.24268 -0.18449 -0.04942 -0.45219 139 18 H 1S 0.04435 -0.03834 0.06364 -0.02406 0.01624 140 2S 0.19273 -0.20584 0.88353 -0.81921 0.17488 141 19 O 1S 0.04222 0.06544 0.01837 0.00217 -0.04983 142 2S -0.06939 -0.08855 -0.03244 -0.01869 0.07547 143 2PX -0.00195 -0.09425 0.07760 0.07938 -0.09373 144 2PY 0.07130 0.08583 0.04902 -0.00009 -0.07174 145 2PZ -0.07571 -0.04186 0.01119 0.03753 -0.10710 146 3S -0.44586 -0.81522 -0.23381 -0.00215 0.59800 147 3PX -0.05149 -0.13153 0.12613 0.14090 -0.12564 148 3PY 0.13393 0.21725 0.10544 0.02037 -0.15243 149 3PZ -0.13526 -0.06363 0.01458 0.05124 -0.19978 150 4XX 0.02418 0.02284 0.00571 -0.00588 -0.02160 151 4YY 0.00311 0.01306 -0.00006 -0.00295 -0.01108 152 4ZZ 0.01338 0.03608 0.00561 -0.00764 -0.01768 153 4XY 0.00078 -0.00035 0.00395 0.00725 0.00874 154 4XZ 0.00908 0.00780 -0.00541 -0.00309 -0.00243 155 4YZ 0.00293 0.00177 -0.00259 0.00064 -0.00283 156 20 O 1S -0.04228 -0.06529 0.01882 0.00217 -0.04984 157 2S 0.06948 0.08828 -0.03301 -0.01869 0.07547 158 2PX 0.00178 0.09488 0.07685 0.07938 -0.09372 159 2PY 0.07141 0.08544 -0.04957 0.00008 0.07172 160 2PZ 0.07568 0.04201 0.01098 0.03752 -0.10702 161 3S 0.44655 0.81326 -0.23947 -0.00220 0.59817 162 3PX 0.05123 0.13255 0.12518 0.14088 -0.12568 163 3PY 0.13417 0.21641 -0.10693 -0.02040 0.15248 164 3PZ 0.13522 0.06387 0.01428 0.05122 -0.19966 165 4XX -0.02420 -0.02279 0.00584 -0.00588 -0.02160 166 4YY -0.00312 -0.01306 0.00004 -0.00295 -0.01109 167 4ZZ -0.01340 -0.03603 0.00587 -0.00764 -0.01768 168 4XY 0.00078 -0.00038 -0.00395 -0.00725 -0.00875 169 4XZ -0.00908 -0.00784 -0.00536 -0.00309 -0.00242 170 4YZ 0.00293 0.00180 0.00258 -0.00064 0.00283 171 21 C 1S 0.00002 0.00003 0.00922 0.05793 0.06459 172 2S -0.00001 -0.00016 -0.04201 -0.09731 -0.09102 173 2PX 0.00005 -0.00031 -0.09024 -0.07809 -0.24184 174 2PY 0.22812 0.34653 -0.00118 -0.00002 0.00001 175 2PZ -0.00002 0.00018 0.03442 0.03545 0.13727 176 3S -0.00034 -0.00024 -0.08875 -0.79182 -0.99103 177 3PX 0.00022 -0.00123 -0.33428 -0.13279 -0.61809 178 3PY 0.62465 0.89012 -0.00299 -0.00005 0.00000 179 3PZ -0.00004 0.00038 0.07133 0.07102 0.31596 180 4XX 0.00000 0.00001 0.00475 0.00394 0.01355 181 4YY 0.00000 0.00000 0.00131 0.00812 -0.00621 182 4ZZ 0.00001 -0.00001 -0.00352 0.00275 0.00523 183 4XY 0.01713 0.01393 -0.00004 0.00000 0.00000 184 4XZ 0.00001 -0.00002 -0.00444 0.00494 0.00598 185 4YZ 0.01047 0.02310 -0.00008 0.00000 0.00000 186 22 H 1S 0.00003 -0.00006 -0.01377 0.00902 0.02089 187 2S 0.00037 -0.00065 -0.15928 0.24446 -0.09558 188 23 H 1S 0.00000 0.00004 0.01443 0.00763 0.07891 189 2S -0.00011 0.00164 0.46070 0.59980 1.41908 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16394 0.17144 0.17765 0.19270 1 1 C 1S -0.02426 0.01341 0.03540 0.04226 -0.05794 2 2S 0.03792 0.03153 -0.03291 -0.06382 0.07418 3 2PX -0.06624 0.07769 0.04043 -0.02960 -0.07377 4 2PY -0.06668 0.04459 0.08609 -0.01235 -0.06307 5 2PZ -0.06133 0.00046 0.03381 0.05977 -0.06876 6 3S 0.58908 -0.40557 -0.73678 -0.58843 0.87171 7 3PX -0.25318 0.05584 0.05157 0.06337 -0.24377 8 3PY 0.06273 0.14057 0.35774 0.05289 -0.20154 9 3PZ -0.23351 0.02448 0.02644 0.27869 -0.43093 10 4XX -0.00007 -0.00263 -0.00019 -0.00112 -0.00857 11 4YY 0.00806 0.00632 -0.00049 0.01160 -0.00477 12 4ZZ -0.00483 0.00783 0.00684 -0.00001 -0.00218 13 4XY 0.00076 0.00554 0.00138 0.00028 0.00198 14 4XZ 0.00005 0.00677 0.00325 -0.00108 -0.00454 15 4YZ 0.00102 -0.00218 -0.00822 -0.00325 0.00261 16 2 C 1S -0.04502 -0.01274 -0.08277 -0.00567 0.01577 17 2S 0.06343 0.01535 0.10001 0.03023 -0.05212 18 2PX 0.07399 -0.05073 -0.02173 -0.03491 -0.00216 19 2PY -0.20028 -0.00294 -0.07371 -0.05769 -0.07590 20 2PZ -0.04241 0.03330 0.10836 -0.03267 0.03257 21 3S 0.86589 0.25138 1.44161 -0.00790 0.00396 22 3PX 0.12914 -0.09737 -0.09350 -0.07813 0.09263 23 3PY -0.60182 0.06286 -0.25387 -0.33133 -0.02703 24 3PZ -0.00893 0.04845 0.22285 -0.36988 0.04459 25 4XX -0.00487 0.00114 -0.00528 0.00107 0.00506 26 4YY -0.00187 0.00042 -0.00065 0.00267 -0.01113 27 4ZZ -0.00170 -0.00449 -0.01047 -0.00256 0.00737 28 4XY 0.00121 -0.00341 0.00076 0.00455 -0.00474 29 4XZ 0.00652 -0.00018 -0.00084 -0.00032 0.00377 30 4YZ -0.00442 -0.00439 -0.00510 0.01351 -0.00338 31 3 C 1S 0.04504 -0.01272 -0.08276 0.00568 -0.01577 32 2S -0.06345 0.01532 0.09998 -0.03024 0.05213 33 2PX -0.07406 -0.05080 -0.02174 0.03493 0.00215 34 2PY -0.20027 0.00292 0.07367 -0.05771 -0.07588 35 2PZ 0.04234 0.03333 0.10838 0.03263 -0.03257 36 3S -0.86620 0.25123 1.44150 0.00765 -0.00383 37 3PX -0.12921 -0.09752 -0.09352 0.07810 -0.09259 38 3PY -0.60183 -0.06306 0.25372 -0.33142 -0.02691 39 3PZ 0.00885 0.04846 0.22295 0.36973 -0.04451 40 4XX 0.00488 0.00115 -0.00527 -0.00106 -0.00506 41 4YY 0.00187 0.00041 -0.00066 -0.00267 0.01113 42 4ZZ 0.00171 -0.00448 -0.01047 0.00257 -0.00737 43 4XY 0.00122 0.00341 -0.00076 0.00455 -0.00474 44 4XZ -0.00652 -0.00018 -0.00084 0.00032 -0.00377 45 4YZ -0.00442 0.00439 0.00510 0.01351 -0.00338 46 4 C 1S 0.02423 0.01342 0.03540 -0.04226 0.05795 47 2S -0.03787 0.03153 -0.03290 0.06380 -0.07420 48 2PX 0.06622 0.07773 0.04044 0.02960 0.07377 49 2PY -0.06665 -0.04461 -0.08610 -0.01234 -0.06309 50 2PZ 0.06120 0.00044 0.03380 -0.05978 0.06877 51 3S -0.58856 -0.40578 -0.73683 0.58850 -0.87173 52 3PX 0.25311 0.05587 0.05155 -0.06337 0.24378 53 3PY 0.06289 -0.14053 -0.35771 0.05295 -0.20167 54 3PZ 0.23335 0.02438 0.02638 -0.27865 0.43097 55 4XX 0.00007 -0.00263 -0.00019 0.00112 0.00857 56 4YY -0.00806 0.00632 -0.00049 -0.01160 0.00477 57 4ZZ 0.00483 0.00783 0.00684 0.00000 0.00218 58 4XY 0.00076 -0.00554 -0.00138 0.00028 0.00198 59 4XZ -0.00005 0.00677 0.00325 0.00108 0.00454 60 4YZ 0.00102 0.00217 0.00822 -0.00325 0.00261 61 5 H 1S -0.00645 0.03753 0.01574 0.00140 -0.04622 62 2S -0.59166 0.33121 0.60685 0.47285 -1.01043 63 6 H 1S 0.00643 0.03753 0.01574 -0.00140 0.04622 64 2S 0.59104 0.33124 0.60687 -0.47287 1.01058 65 7 C 1S -0.03256 -0.05606 -0.00411 0.01466 0.06493 66 2S 0.03715 0.09081 0.01993 -0.01502 -0.09275 67 2PX 0.05908 0.06276 0.05492 0.02288 -0.02880 68 2PY -0.01607 -0.12469 -0.02488 -0.03174 0.01153 69 2PZ -0.13287 0.01298 0.08416 0.07703 0.20248 70 3S 0.64272 0.90722 -0.10954 -0.25886 -1.08651 71 3PX -0.00631 0.24257 0.12473 0.14355 0.17586 72 3PY 0.04381 -0.44253 0.09524 0.02060 0.01109 73 3PZ -0.45753 0.03544 0.16418 0.30122 0.68650 74 4XX -0.00608 -0.00893 -0.00391 0.00026 0.00874 75 4YY -0.00409 0.00892 -0.00009 0.01066 0.01365 76 4ZZ 0.00078 -0.00113 0.00303 -0.00264 -0.00179 77 4XY -0.00229 0.00448 0.00853 -0.00277 0.00029 78 4XZ -0.00459 -0.01416 -0.00531 0.00129 0.00699 79 4YZ 0.00612 0.01154 0.00978 -0.00383 -0.01065 80 8 H 1S 0.00140 -0.00534 0.04189 -0.00119 0.01944 81 2S -0.65985 -0.66003 0.32090 0.36225 1.14817 82 9 C 1S 0.03252 -0.05606 -0.00412 -0.01466 -0.06492 83 2S -0.03707 0.09083 0.01994 0.01501 0.09272 84 2PX -0.05899 0.06273 0.05490 -0.02287 0.02878 85 2PY -0.01604 0.12471 0.02485 -0.03174 0.01153 86 2PZ 0.13295 0.01305 0.08417 -0.07704 -0.20252 87 3S -0.64220 0.90718 -0.10949 0.25887 1.08638 88 3PX 0.00652 0.24254 0.12468 -0.14354 -0.17592 89 3PY 0.04398 0.44257 -0.09531 0.02068 0.01117 90 3PZ 0.45770 0.03561 0.16418 -0.30122 -0.68658 91 4XX 0.00607 -0.00893 -0.00391 -0.00026 -0.00873 92 4YY 0.00410 0.00892 -0.00009 -0.01066 -0.01365 93 4ZZ -0.00078 -0.00113 0.00303 0.00264 0.00178 94 4XY -0.00230 -0.00448 -0.00853 -0.00277 0.00029 95 4XZ 0.00458 -0.01416 -0.00531 -0.00130 -0.00699 96 4YZ 0.00612 -0.01154 -0.00978 -0.00384 -0.01064 97 10 H 1S -0.00141 -0.00535 0.04189 0.00118 -0.01946 98 2S 0.65965 -0.65999 0.32092 -0.36225 -1.14816 99 11 H 1S 0.02117 0.00172 -0.02368 -0.01787 0.04066 100 2S 1.13263 -0.02808 -0.85862 0.32463 0.14190 101 12 H 1S -0.02118 0.00172 -0.02367 0.01787 -0.04066 102 2S -1.13253 -0.02835 -0.85879 -0.32453 -0.14204 103 13 C 1S 0.00352 -0.00214 0.03763 0.11464 -0.00882 104 2S 0.02170 -0.01214 -0.03723 -0.09203 -0.00020 105 2PX -0.03257 -0.01434 0.09148 -0.00513 0.01488 106 2PY -0.07351 0.00883 -0.04078 0.04690 -0.09719 107 2PZ -0.05412 0.08229 0.06546 -0.10603 0.01340 108 3S -0.25093 0.12611 -0.62795 -2.23038 0.21062 109 3PX -0.11671 0.05131 0.31201 0.07395 0.16639 110 3PY 0.05571 0.03159 -0.28539 0.46150 -0.31944 111 3PZ -0.09327 0.16447 0.27481 -0.21916 -0.05668 112 4XX 0.00716 0.00076 -0.00269 0.00209 0.00103 113 4YY -0.00723 -0.00271 -0.00299 0.01886 -0.00931 114 4ZZ 0.00476 -0.00095 0.01230 0.00190 0.00650 115 4XY -0.00052 -0.00303 -0.01179 0.00046 0.00074 116 4XZ 0.00385 -0.00085 0.00567 -0.00039 0.00394 117 4YZ 0.00037 -0.00452 -0.01440 -0.00166 0.00248 118 14 H 1S 0.02073 -0.01305 -0.03991 0.00289 0.00958 119 2S 0.26025 -0.16324 -0.16954 0.67479 0.00793 120 15 H 1S -0.00951 -0.00345 -0.00524 0.00689 0.01236 121 2S 0.07291 -0.20813 0.31216 0.87861 0.19380 122 16 C 1S -0.00351 -0.00213 0.03761 -0.11465 0.00883 123 2S -0.02171 -0.01216 -0.03722 0.09203 0.00019 124 2PX 0.03250 -0.01433 0.09150 0.00511 -0.01487 125 2PY -0.07348 -0.00882 0.04081 0.04686 -0.09716 126 2PZ 0.05402 0.08228 0.06548 0.10606 -0.01343 127 3S 0.25062 0.12606 -0.62743 2.23061 -0.21088 128 3PX 0.11649 0.05133 0.31207 -0.07403 -0.16636 129 3PY 0.05579 -0.03147 0.28556 0.46138 -0.31935 130 3PZ 0.09308 0.16436 0.27481 0.21923 0.05661 131 4XX -0.00716 0.00076 -0.00269 -0.00209 -0.00103 132 4YY 0.00723 -0.00271 -0.00300 -0.01886 0.00931 133 4ZZ -0.00476 -0.00095 0.01230 -0.00191 -0.00650 134 4XY -0.00052 0.00303 0.01179 0.00046 0.00074 135 4XZ -0.00385 -0.00085 0.00568 0.00039 -0.00394 136 4YZ 0.00037 0.00452 0.01439 -0.00167 0.00249 137 17 H 1S -0.02071 -0.01305 -0.03990 -0.00289 -0.00956 138 2S -0.25971 -0.16313 -0.16964 -0.67474 -0.00782 139 18 H 1S 0.00951 -0.00343 -0.00525 -0.00688 -0.01237 140 2S -0.07284 -0.20796 0.31200 -0.87879 -0.19365 141 19 O 1S 0.00162 0.05755 -0.00666 -0.01643 -0.01098 142 2S 0.00088 -0.07982 0.00192 0.00467 0.00175 143 2PX 0.01523 0.12682 0.05154 0.04747 0.02942 144 2PY -0.03307 0.10928 -0.03792 -0.04560 0.01504 145 2PZ -0.05333 0.05959 0.08771 0.00970 0.07348 146 3S -0.05111 -0.76981 0.12913 0.29199 0.22670 147 3PX 0.04417 0.28572 0.07357 0.02560 -0.00318 148 3PY -0.00786 0.23063 -0.10399 -0.08176 -0.04543 149 3PZ -0.07012 0.10991 0.13188 0.04111 0.11084 150 4XX 0.00042 0.01876 0.00121 -0.01400 -0.00845 151 4YY 0.00369 0.01341 -0.00496 -0.00846 -0.00865 152 4ZZ -0.00377 0.02486 -0.00495 -0.00871 0.00014 153 4XY -0.00259 -0.00366 0.00285 0.00136 0.00432 154 4XZ -0.00418 -0.00495 0.00568 -0.00708 0.00278 155 4YZ 0.00054 -0.00851 0.00259 0.00567 0.00325 156 20 O 1S -0.00157 0.05755 -0.00665 0.01644 0.01098 157 2S -0.00096 -0.07982 0.00192 -0.00468 -0.00175 158 2PX -0.01517 0.12681 0.05153 -0.04747 -0.02947 159 2PY -0.03316 -0.10928 0.03790 -0.04563 0.01500 160 2PZ 0.05341 0.05958 0.08772 -0.00972 -0.07353 161 3S 0.05048 -0.76972 0.12906 -0.29211 -0.22679 162 3PX -0.04412 0.28572 0.07355 -0.02561 0.00309 163 3PY -0.00806 -0.23063 0.10394 -0.08183 -0.04552 164 3PZ 0.07029 0.10989 0.13190 -0.04117 -0.11096 165 4XX -0.00040 0.01876 0.00122 0.01400 0.00845 166 4YY -0.00368 0.01340 -0.00496 0.00846 0.00865 167 4ZZ 0.00379 0.02486 -0.00495 0.00872 -0.00013 168 4XY -0.00258 0.00366 -0.00285 0.00136 0.00432 169 4XZ 0.00419 -0.00495 0.00568 0.00708 -0.00279 170 4YZ 0.00053 0.00850 -0.00258 0.00567 0.00325 171 21 C 1S -0.00005 -0.01527 0.03924 -0.00001 -0.00002 172 2S 0.00007 0.02413 -0.06068 0.00002 0.00003 173 2PX 0.00015 -0.32141 0.16686 -0.00004 -0.00004 174 2PY 0.00270 0.00002 -0.00001 -0.14839 -0.09948 175 2PZ -0.00009 0.03843 -0.04022 0.00000 -0.00001 176 3S 0.00071 -0.02687 -0.49145 0.00014 0.00029 177 3PX 0.00036 -0.87053 0.49203 -0.00013 -0.00013 178 3PY 0.00462 0.00005 -0.00004 -0.27944 -0.20321 179 3PZ -0.00021 0.03032 -0.04332 0.00001 -0.00003 180 4XX -0.00001 0.00021 -0.00486 0.00000 0.00000 181 4YY 0.00000 0.00357 0.01187 0.00000 -0.00001 182 4ZZ 0.00000 -0.00503 -0.00247 0.00000 0.00000 183 4XY -0.00082 0.00000 0.00000 -0.01056 -0.00499 184 4XZ 0.00000 -0.01428 0.00539 0.00000 0.00000 185 4YZ -0.00493 0.00000 0.00000 -0.00687 0.00108 186 22 H 1S -0.00001 -0.02510 -0.00110 -0.00001 0.00000 187 2S 0.00003 -0.41266 0.49972 -0.00015 -0.00018 188 23 H 1S -0.00004 0.01457 -0.03335 0.00001 0.00001 189 2S -0.00090 1.06617 -0.40321 0.00010 0.00002 56 57 58 59 60 V V V V V Eigenvalues -- 0.19777 0.20300 0.22888 0.23612 0.24272 1 1 C 1S 0.00901 0.05859 -0.01516 -0.01033 0.00708 2 2S -0.03624 -0.13600 0.05892 0.00288 0.00098 3 2PX -0.01191 0.02095 0.00003 -0.04956 0.06877 4 2PY 0.01277 0.01848 -0.02985 0.05807 0.09797 5 2PZ 0.02816 0.07635 0.02510 0.02024 0.09178 6 3S -0.05660 -0.42278 0.21113 0.49124 -0.42328 7 3PX 0.04425 0.39524 -0.03038 -0.02997 0.24400 8 3PY 0.08897 0.33954 -0.20711 0.27358 0.33829 9 3PZ 0.06048 0.60403 -0.09377 0.10285 0.42505 10 4XX 0.00059 -0.00135 0.00295 0.00344 -0.00451 11 4YY -0.00387 0.01273 0.00463 -0.00660 0.01302 12 4ZZ 0.00042 -0.00281 -0.00172 0.00599 -0.00900 13 4XY -0.00419 -0.00326 0.00700 0.00144 -0.00905 14 4XZ -0.00138 -0.00016 0.00314 0.00587 -0.01242 15 4YZ -0.00224 -0.00691 0.00326 -0.00123 0.00233 16 2 C 1S -0.03048 -0.05348 0.01361 -0.01862 0.04420 17 2S 0.04319 0.08633 -0.01747 0.04371 -0.05060 18 2PX 0.01099 0.00091 0.00263 0.02467 -0.03688 19 2PY -0.05153 -0.10981 0.09749 0.00634 -0.18659 20 2PZ 0.01418 0.00155 0.07719 0.00932 -0.19020 21 3S 0.45767 0.53110 -0.24706 0.23339 -0.78810 22 3PX 0.11773 0.07096 0.00469 0.38193 -0.21790 23 3PY -0.24786 -0.72508 0.46826 -0.09329 -0.92144 24 3PZ 0.08103 -0.08544 0.25178 0.03322 -0.84019 25 4XX -0.00320 0.00112 0.00294 -0.00542 0.00221 26 4YY -0.00205 -0.00461 -0.00279 0.00545 -0.00024 27 4ZZ -0.00168 -0.00894 0.00262 -0.00160 0.00442 28 4XY -0.00206 0.00611 0.00354 -0.01081 0.00142 29 4XZ -0.00276 -0.00723 0.00844 -0.01200 0.00163 30 4YZ 0.00098 0.00099 -0.00728 0.00212 0.00509 31 3 C 1S -0.03045 0.05350 0.01362 0.01873 0.04416 32 2S 0.04312 -0.08636 -0.01752 -0.04383 -0.05051 33 2PX 0.01099 -0.00094 0.00260 -0.02472 -0.03682 34 2PY 0.05150 -0.10987 -0.09749 0.00687 0.18664 35 2PZ 0.01420 -0.00156 0.07712 -0.00985 -0.19014 36 3S 0.45734 -0.53132 -0.24728 -0.23548 -0.78748 37 3PX 0.11778 -0.07114 0.00424 -0.38237 -0.21689 38 3PY 0.24747 -0.72535 -0.46841 -0.09049 0.92194 39 3PZ 0.08117 0.08533 0.25163 -0.03552 -0.84007 40 4XX -0.00320 -0.00112 0.00295 0.00542 0.00220 41 4YY -0.00205 0.00461 -0.00280 -0.00545 -0.00022 42 4ZZ -0.00167 0.00894 0.00262 0.00162 0.00442 43 4XY 0.00206 0.00611 -0.00355 -0.01081 -0.00140 44 4XZ -0.00275 0.00724 0.00846 0.01199 0.00160 45 4YZ -0.00097 0.00099 0.00728 0.00210 -0.00510 46 4 C 1S 0.00896 -0.05859 -0.01514 0.01036 0.00706 47 2S -0.03614 0.13603 0.05889 -0.00296 0.00097 48 2PX -0.01193 -0.02096 0.00011 0.04978 0.06859 49 2PY -0.01272 0.01852 0.02989 0.05781 -0.09813 50 2PZ 0.02810 -0.07637 0.02512 -0.02003 0.09171 51 3S -0.05608 0.42283 0.21047 -0.49228 -0.42201 52 3PX 0.04400 -0.39524 -0.03023 0.03075 0.24368 53 3PY -0.08870 0.33978 0.20731 0.27261 -0.33894 54 3PZ 0.06005 -0.60408 -0.09364 -0.10152 0.42495 55 4XX 0.00059 0.00135 0.00294 -0.00346 -0.00450 56 4YY -0.00388 -0.01272 0.00464 0.00662 0.01300 57 4ZZ 0.00042 0.00280 -0.00173 -0.00601 -0.00899 58 4XY 0.00419 -0.00326 -0.00700 0.00147 0.00905 59 4XZ -0.00138 0.00016 0.00313 -0.00590 -0.01241 60 4YZ 0.00224 -0.00691 -0.00326 -0.00123 -0.00232 61 5 H 1S -0.00956 0.01868 0.01229 0.02149 -0.03808 62 2S 0.17299 1.03841 -0.22790 0.06198 0.72452 63 6 H 1S -0.00959 -0.01867 0.01227 -0.02158 -0.03803 64 2S 0.17212 -1.03859 -0.22764 -0.05988 0.72421 65 7 C 1S 0.04178 0.03036 -0.00030 0.00393 -0.01075 66 2S -0.08465 -0.07264 -0.02233 -0.00830 0.01291 67 2PX -0.05173 -0.00310 -0.02247 -0.02250 -0.00382 68 2PY 0.12666 0.03613 0.00701 0.02656 -0.02180 69 2PZ -0.00529 0.08504 -0.00850 -0.03455 -0.02699 70 3S -0.53905 -0.21747 0.07222 0.01594 0.18137 71 3PX -0.08829 0.10865 0.04747 0.00886 -0.02843 72 3PY 0.20062 0.38261 -0.05285 0.08068 -0.06331 73 3PZ -0.03348 0.37426 0.00280 -0.06913 -0.00084 74 4XX 0.00132 0.00559 -0.00473 0.00671 -0.00383 75 4YY 0.00335 0.00683 0.00172 -0.00170 0.00111 76 4ZZ 0.00172 -0.00097 0.00022 -0.00121 0.00003 77 4XY -0.01155 0.00105 -0.00284 0.00374 0.00424 78 4XZ -0.00065 0.00173 -0.00252 0.00326 0.00117 79 4YZ -0.01108 -0.00489 -0.00438 0.00103 -0.00162 80 8 H 1S -0.03843 0.01577 -0.00971 0.00110 0.00208 81 2S 0.39791 0.72249 -0.02307 -0.03259 -0.19424 82 9 C 1S 0.04177 -0.03037 -0.00031 -0.00397 -0.01075 83 2S -0.08462 0.07267 -0.02232 0.00835 0.01289 84 2PX -0.05170 0.00312 -0.02243 0.02253 -0.00390 85 2PY -0.12662 0.03619 -0.00698 0.02663 0.02171 86 2PZ -0.00530 -0.08504 -0.00849 0.03448 -0.02708 87 3S -0.53925 0.21770 0.07231 -0.01540 0.18157 88 3PX -0.08826 -0.10862 0.04749 -0.00902 -0.02850 89 3PY -0.20038 0.38278 0.05296 0.08083 0.06297 90 3PZ -0.03355 -0.37420 0.00282 0.06912 -0.00107 91 4XX 0.00132 -0.00559 -0.00473 -0.00671 -0.00381 92 4YY 0.00335 -0.00683 0.00172 0.00170 0.00111 93 4ZZ 0.00173 0.00096 0.00023 0.00121 0.00003 94 4XY 0.01155 0.00104 0.00284 0.00372 -0.00425 95 4XZ -0.00065 -0.00172 -0.00252 -0.00325 0.00118 96 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00161 97 10 H 1S -0.03844 -0.01575 -0.00972 -0.00109 0.00208 98 2S 0.39780 -0.72268 -0.02315 0.03199 -0.19439 99 11 H 1S -0.01806 0.06789 0.00168 -0.02133 -0.00962 100 2S -0.47561 1.09014 0.63455 0.17056 -0.74470 101 12 H 1S -0.01808 -0.06788 0.00172 0.02128 -0.00971 102 2S -0.47615 -1.08974 0.63442 -0.17288 -0.74426 103 13 C 1S 0.01301 -0.06055 -0.03014 -0.01384 -0.06150 104 2S -0.02077 0.09496 0.05547 0.02947 0.05133 105 2PX -0.03120 -0.01281 0.10589 0.29929 0.01818 106 2PY -0.00829 0.00090 0.06482 0.01537 0.07084 107 2PZ 0.03355 0.03290 0.07414 -0.13101 -0.09922 108 3S -0.24241 0.66932 0.47344 0.12273 1.28494 109 3PX -0.06008 0.05726 0.48496 1.18843 -0.09096 110 3PY -0.14204 0.13805 0.19291 0.13324 0.33053 111 3PZ 0.06359 0.24739 0.33295 -0.49885 -0.81790 112 4XX 0.00236 -0.00183 -0.01521 0.00179 0.01029 113 4YY -0.00335 -0.01049 0.00251 -0.00078 0.00189 114 4ZZ 0.00078 -0.00519 0.00888 -0.00325 -0.02398 115 4XY -0.00133 0.00160 -0.01773 0.00761 -0.00053 116 4XZ 0.00081 -0.00284 -0.00776 -0.00146 -0.01388 117 4YZ -0.00610 0.00323 -0.00290 -0.00409 0.01218 118 14 H 1S -0.00007 -0.02509 -0.12092 -0.03212 0.02500 119 2S 0.16800 -0.45039 -1.03039 -1.22605 -0.28904 120 15 H 1S -0.00473 -0.01118 0.03961 0.02677 0.06586 121 2S -0.02502 -0.52558 -0.10329 1.20390 0.08215 122 16 C 1S 0.01305 0.06055 -0.03015 0.01372 -0.06150 123 2S -0.02083 -0.09495 0.05546 -0.02942 0.05136 124 2PX -0.03122 0.01284 0.10558 -0.29932 0.01892 125 2PY 0.00833 0.00091 -0.06476 0.01523 -0.07107 126 2PZ 0.03355 -0.03292 0.07422 0.13078 -0.09948 127 3S -0.24288 -0.66924 0.47366 -0.12015 1.28473 128 3PX -0.06022 -0.05722 0.48373 -1.18916 -0.08813 129 3PY 0.14222 0.13803 -0.19256 0.13252 -0.33154 130 3PZ 0.06348 -0.24733 0.33329 0.49671 -0.81883 131 4XX 0.00236 0.00183 -0.01521 -0.00174 0.01028 132 4YY -0.00335 0.01049 0.00250 0.00078 0.00191 133 4ZZ 0.00078 0.00520 0.00889 0.00318 -0.02399 134 4XY 0.00133 0.00160 0.01774 0.00759 0.00052 135 4XZ 0.00081 0.00284 -0.00775 0.00143 -0.01389 136 4YZ 0.00610 0.00323 0.00290 -0.00412 -0.01217 137 17 H 1S -0.00004 0.02508 -0.12088 0.03233 0.02487 138 2S 0.16854 0.45021 -1.02906 1.22656 -0.29252 139 18 H 1S -0.00472 0.01118 0.03957 -0.02666 0.06592 140 2S -0.02473 0.52564 -0.10467 -1.20358 0.08484 141 19 O 1S 0.03754 -0.00431 0.01619 0.00884 0.00526 142 2S -0.03957 -0.00493 -0.01843 -0.01048 -0.01018 143 2PX -0.15563 0.01292 -0.08247 -0.02227 -0.00961 144 2PY 0.22889 0.01094 0.09692 0.05035 0.02993 145 2PZ -0.14118 0.05275 0.06623 0.01946 0.02162 146 3S -0.57433 0.12557 -0.25945 -0.10873 -0.07834 147 3PX -0.29284 0.01061 -0.10255 -0.00059 -0.01005 148 3PY 0.49011 -0.05546 0.16636 0.03391 0.03132 149 3PZ -0.27038 0.08398 0.09310 -0.00123 0.04710 150 4XX 0.01433 -0.00336 0.00696 0.01039 0.00301 151 4YY 0.01413 -0.00251 0.01073 0.00269 0.00062 152 4ZZ 0.01613 -0.00485 -0.00057 0.00183 -0.00040 153 4XY -0.00568 0.00008 -0.00763 -0.00085 -0.00251 154 4XZ -0.01376 0.00553 -0.00621 0.00775 -0.00282 155 4YZ -0.00571 -0.00204 -0.00121 -0.00675 0.00219 156 20 O 1S 0.03753 0.00428 0.01618 -0.00885 0.00528 157 2S -0.03955 0.00496 -0.01840 0.01048 -0.01020 158 2PX -0.15562 -0.01285 -0.08247 0.02237 -0.00967 159 2PY -0.22884 0.01110 -0.09690 0.05045 -0.03007 160 2PZ -0.14124 -0.05267 0.06619 -0.01947 0.02170 161 3S -0.57418 -0.12514 -0.25931 0.10890 -0.07864 162 3PX -0.29281 -0.01049 -0.10257 0.00072 -0.01001 163 3PY -0.49003 -0.05513 -0.16635 0.03411 -0.03141 164 3PZ -0.27048 -0.08384 0.09306 0.00128 0.04714 165 4XX 0.01433 0.00335 0.00695 -0.01039 0.00304 166 4YY 0.01413 0.00250 0.01073 -0.00270 0.00063 167 4ZZ 0.01613 0.00484 -0.00057 -0.00183 -0.00039 168 4XY 0.00568 0.00008 0.00763 -0.00085 0.00252 169 4XZ -0.01377 -0.00552 -0.00622 -0.00775 -0.00280 170 4YZ 0.00570 -0.00204 0.00121 -0.00676 -0.00217 171 21 C 1S -0.13287 0.00004 0.00656 0.00002 0.01036 172 2S 0.21013 -0.00007 0.02148 -0.00008 -0.03316 173 2PX -0.15661 0.00006 -0.02953 0.00010 0.03798 174 2PY 0.00006 0.00208 0.00009 0.12174 -0.00017 175 2PZ -0.15346 0.00003 -0.33521 0.00003 -0.14483 176 3S 1.81197 -0.00058 -0.42541 -0.00012 -0.21384 177 3PX -0.64711 0.00025 0.08729 0.00014 0.07359 178 3PY 0.00015 -0.15171 0.00013 0.09343 -0.00003 179 3PZ -0.60732 0.00012 -0.96045 0.00014 -0.35279 180 4XX 0.01718 0.00000 -0.00420 0.00000 -0.00520 181 4YY -0.03106 0.00001 -0.00885 0.00000 -0.00538 182 4ZZ 0.00854 0.00000 0.02074 0.00000 0.00606 183 4XY 0.00001 0.00318 0.00001 0.01285 -0.00002 184 4XZ -0.02413 0.00001 -0.00910 0.00000 -0.00454 185 4YZ 0.00000 0.00101 0.00000 0.00586 -0.00001 186 22 H 1S 0.02871 0.00000 0.11739 -0.00001 0.04445 187 2S -0.41094 0.00021 1.47327 -0.00003 0.62651 188 23 H 1S 0.05445 -0.00002 -0.02905 -0.00001 -0.01540 189 2S -0.30234 0.00004 -0.22066 -0.00010 -0.13178 61 62 63 64 65 V V V V V Eigenvalues -- 0.24911 0.30439 0.31363 0.32662 0.37014 1 1 C 1S 0.00770 0.04914 -0.06118 -0.00226 -0.00128 2 2S -0.01974 -0.05118 0.03529 -0.00790 0.02212 3 2PX -0.06484 -0.02932 0.10792 -0.06932 0.02060 4 2PY -0.01794 -0.19980 -0.04476 0.03376 -0.03085 5 2PZ -0.15611 0.04046 0.10434 0.05971 0.00493 6 3S -0.14000 -1.39654 1.97807 -0.08247 -0.13811 7 3PX -0.36005 0.00194 0.90311 -0.13325 0.04291 8 3PY -0.17680 -1.37879 -0.73137 -0.09867 -0.22942 9 3PZ -0.57663 0.29861 0.78982 -0.00013 -0.03205 10 4XX -0.00610 -0.00239 -0.01764 0.01091 -0.00253 11 4YY 0.00104 0.02470 0.00740 -0.01043 0.00338 12 4ZZ 0.00482 -0.01758 -0.00115 -0.00623 0.00019 13 4XY 0.00240 -0.00351 0.02270 0.00382 0.00020 14 4XZ -0.00234 -0.01440 -0.01144 -0.00795 0.00113 15 4YZ 0.00641 0.00073 0.02428 -0.00019 -0.00158 16 2 C 1S -0.00501 0.05461 0.04989 0.01183 -0.00112 17 2S -0.01911 -0.06385 -0.05068 -0.01457 -0.03162 18 2PX -0.03122 0.03935 0.16614 0.08599 -0.01370 19 2PY -0.04685 -0.04813 -0.13033 0.02964 -0.00221 20 2PZ 0.02998 -0.15517 0.17511 -0.02969 0.00026 21 3S 0.41597 -1.37521 -1.44120 -0.20215 0.12335 22 3PX -0.26629 0.06278 1.06966 -0.07221 0.13169 23 3PY -0.13611 -0.13909 -0.85992 0.07406 0.14653 24 3PZ -0.14008 -0.67728 1.01371 -0.10942 0.14449 25 4XX -0.00287 0.00930 0.01014 -0.00492 0.00617 26 4YY 0.00719 -0.02213 -0.00261 0.00404 -0.00162 27 4ZZ -0.00575 0.01851 -0.00224 0.00470 -0.00847 28 4XY 0.01180 0.01092 -0.01300 0.00593 0.00776 29 4XZ -0.00620 0.01089 0.00235 -0.00061 0.00587 30 4YZ 0.01997 0.01499 -0.01318 -0.00466 -0.00688 31 3 C 1S 0.00503 -0.05455 0.04997 -0.01183 0.00112 32 2S 0.01908 0.06379 -0.05074 0.01458 0.03163 33 2PX 0.03118 -0.03921 0.16620 -0.08600 0.01372 34 2PY -0.04676 -0.04799 0.13032 0.02966 -0.00220 35 2PZ -0.03017 0.15539 0.17497 0.02968 -0.00022 36 3S -0.41635 1.37352 -1.44320 0.20233 -0.12336 37 3PX 0.26604 -0.06165 1.07015 0.07204 -0.13153 38 3PY -0.13569 -0.13815 0.85987 0.07395 0.14656 39 3PZ 0.13922 0.67850 1.01324 0.10928 -0.14430 40 4XX 0.00287 -0.00928 0.01015 0.00493 -0.00618 41 4YY -0.00720 0.02212 -0.00265 -0.00404 0.00162 42 4ZZ 0.00576 -0.01851 -0.00221 -0.00470 0.00847 43 4XY 0.01179 0.01094 0.01299 0.00593 0.00777 44 4XZ 0.00620 -0.01088 0.00237 0.00062 -0.00587 45 4YZ 0.01996 0.01502 0.01317 -0.00466 -0.00688 46 4 C 1S -0.00768 -0.04922 -0.06113 0.00226 0.00127 47 2S 0.01973 0.05124 0.03524 0.00790 -0.02213 48 2PX 0.06483 0.02943 0.10792 0.06932 -0.02060 49 2PY -0.01806 -0.19974 0.04499 0.03377 -0.03084 50 2PZ 0.15616 -0.04035 0.10443 -0.05971 -0.00494 51 3S 0.13943 1.39881 1.97677 0.08221 0.13829 52 3PX 0.36002 -0.00109 0.90351 0.13315 -0.04290 53 3PY -0.17726 -1.37792 0.73282 -0.09879 -0.22934 54 3PZ 0.57680 -0.29787 0.79051 0.00002 0.03207 55 4XX 0.00610 0.00236 -0.01765 -0.01091 0.00253 56 4YY -0.00103 -0.02469 0.00744 0.01042 -0.00338 57 4ZZ -0.00483 0.01758 -0.00118 0.00623 -0.00019 58 4XY 0.00241 -0.00355 -0.02268 0.00382 0.00019 59 4XZ 0.00233 0.01439 -0.01146 0.00795 -0.00113 60 4YZ 0.00641 0.00069 -0.02428 -0.00019 -0.00158 61 5 H 1S -0.00072 -0.06442 0.08435 -0.04222 0.00086 62 2S -0.70149 -0.13182 0.19512 -0.06217 -0.05948 63 6 H 1S 0.00068 0.06451 0.08427 0.04222 -0.00085 64 2S 0.70193 0.13210 0.19509 0.06216 0.05946 65 7 C 1S -0.00707 -0.00782 -0.00108 -0.02273 -0.11316 66 2S -0.00514 0.00677 -0.00359 -0.00745 0.12507 67 2PX -0.02774 0.03854 -0.00300 -0.12823 0.15942 68 2PY 0.04317 -0.00896 0.00522 0.24084 0.14947 69 2PZ 0.00626 -0.05661 0.01932 -0.08466 0.22711 70 3S 0.28478 0.09030 -0.02084 1.25402 2.60202 71 3PX -0.05062 0.02083 -0.03802 -0.70801 1.07764 72 3PY 0.29444 -0.17667 0.02087 1.79289 1.76994 73 3PZ 0.02143 -0.08866 -0.02229 -0.29474 0.98312 74 4XX 0.00158 0.00079 -0.00318 0.00393 0.00537 75 4YY -0.00600 -0.00273 0.00030 -0.02512 -0.02342 76 4ZZ 0.00244 -0.00104 0.00005 0.00402 0.01367 77 4XY 0.00177 0.00144 0.00387 0.00482 0.00227 78 4XZ 0.00086 -0.00204 0.00058 0.01351 -0.01115 79 4YZ 0.00089 0.00266 -0.00372 -0.00093 -0.00424 80 8 H 1S 0.00773 -0.01324 -0.01277 0.02445 -0.06640 81 2S 0.09417 -0.28182 0.02686 0.34197 0.96151 82 9 C 1S 0.00707 0.00782 -0.00109 0.02273 0.11316 83 2S 0.00513 -0.00679 -0.00358 0.00748 -0.12507 84 2PX 0.02775 -0.03857 -0.00295 0.12824 -0.15941 85 2PY 0.04320 -0.00896 -0.00519 0.24083 0.14949 86 2PZ -0.00629 0.05664 0.01927 0.08472 -0.22707 87 3S -0.28474 -0.09032 -0.02076 -1.25404 -2.60202 88 3PX 0.05061 -0.02087 -0.03789 0.70802 -1.07758 89 3PY 0.29444 -0.17673 -0.02060 1.79283 1.77016 90 3PZ -0.02141 0.08860 -0.02237 0.29512 -0.98273 91 4XX -0.00157 -0.00080 -0.00318 -0.00393 -0.00537 92 4YY 0.00600 0.00272 0.00030 0.02512 0.02342 93 4ZZ -0.00244 0.00104 0.00005 -0.00402 -0.01367 94 4XY 0.00176 0.00144 -0.00388 0.00482 0.00227 95 4XZ -0.00086 0.00204 0.00058 -0.01351 0.01115 96 4YZ 0.00090 0.00266 0.00371 -0.00093 -0.00423 97 10 H 1S -0.00773 0.01323 -0.01279 -0.02444 0.06637 98 2S -0.09429 0.28189 0.02654 -0.34195 -0.96140 99 11 H 1S -0.04858 0.09262 -0.02689 -0.01843 -0.00913 100 2S 0.14674 -0.07498 -0.43576 -0.18361 -0.11048 101 12 H 1S 0.04858 -0.09266 -0.02676 0.01844 0.00913 102 2S -0.14716 0.07446 -0.43583 0.18356 0.11044 103 13 C 1S 0.04244 0.02517 0.01174 0.00098 -0.00753 104 2S -0.04859 -0.02438 -0.00762 -0.00883 -0.00490 105 2PX 0.03239 0.14628 0.02905 -0.00401 0.01000 106 2PY 0.32593 -0.14219 -0.07092 -0.06989 -0.01890 107 2PZ 0.12547 0.20180 0.02873 0.00684 -0.05847 108 3S -0.69501 -0.42763 -0.49251 -0.01364 0.20468 109 3PX 0.14530 0.58973 -0.15295 -0.00253 0.00976 110 3PY 1.37301 -0.47727 -0.29435 -0.28808 -0.14405 111 3PZ 0.45293 0.90091 0.04786 0.03161 -0.24742 112 4XX -0.01494 0.00164 -0.00573 0.00480 -0.00054 113 4YY 0.02627 -0.00809 0.01241 -0.00498 -0.00126 114 4ZZ -0.00597 0.01032 -0.00592 -0.00218 -0.00275 115 4XY 0.00264 0.00241 0.00662 0.00051 0.00135 116 4XZ -0.00094 0.01343 -0.00628 0.00208 0.01221 117 4YZ 0.00510 0.00510 -0.02348 -0.00169 -0.00199 118 14 H 1S -0.05916 0.00897 -0.03397 0.01519 0.03027 119 2S -0.65911 -0.47086 0.15204 0.11684 0.11293 120 15 H 1S -0.03643 -0.01803 -0.04193 0.00550 -0.02145 121 2S -0.53273 0.09852 0.07666 0.09636 0.19824 122 16 C 1S -0.04248 -0.02515 0.01176 -0.00099 0.00754 123 2S 0.04862 0.02439 -0.00763 0.00884 0.00491 124 2PX -0.03245 -0.14627 0.02928 0.00401 -0.00997 125 2PY 0.32590 -0.14205 0.07114 -0.06991 -0.01891 126 2PZ -0.12548 -0.20178 0.02892 -0.00688 0.05846 127 3S 0.69590 0.42695 -0.49290 0.01370 -0.20485 128 3PX -0.14563 -0.58998 -0.15193 0.00256 -0.00969 129 3PY 1.37283 -0.47672 0.29514 -0.28810 -0.14403 130 3PZ -0.45325 -0.90089 0.04883 -0.03170 0.24749 131 4XX 0.01495 -0.00165 -0.00572 -0.00479 0.00054 132 4YY -0.02628 0.00811 0.01239 0.00497 0.00126 133 4ZZ 0.00595 -0.01032 -0.00590 0.00218 0.00275 134 4XY 0.00264 0.00239 -0.00662 0.00051 0.00136 135 4XZ 0.00093 -0.01344 -0.00626 -0.00208 -0.01220 136 4YZ 0.00507 0.00514 0.02348 -0.00169 -0.00198 137 17 H 1S 0.05922 -0.00899 -0.03392 -0.01518 -0.03026 138 2S 0.65914 0.47099 0.15135 -0.11685 -0.11298 139 18 H 1S 0.03646 0.01795 -0.04196 -0.00550 0.02144 140 2S 0.53276 -0.09829 0.07715 -0.09634 -0.19821 141 19 O 1S 0.00214 -0.00067 -0.00131 0.01839 -0.04211 142 2S -0.00236 0.01327 -0.02282 -0.05335 0.03818 143 2PX -0.01728 -0.03929 0.03689 0.18589 -0.17938 144 2PY 0.00798 0.02595 -0.03329 -0.08117 -0.01772 145 2PZ 0.03257 -0.00829 -0.01283 0.15779 -0.16682 146 3S -0.00736 -0.01941 0.09577 -0.17061 0.92177 147 3PX 0.01097 -0.04496 0.00260 0.44733 -0.39737 148 3PY -0.01790 0.03110 -0.03097 -0.21316 -0.29185 149 3PZ 0.04119 -0.04895 -0.00671 0.41040 -0.27640 150 4XX 0.00245 0.00765 -0.00360 -0.00469 -0.02430 151 4YY 0.00397 0.00385 -0.00886 0.00902 0.00078 152 4ZZ -0.00188 -0.00048 -0.01008 -0.00492 -0.01833 153 4XY -0.00587 0.00003 -0.00149 -0.02044 -0.02167 154 4XZ 0.00771 0.00505 -0.00143 -0.00122 0.01204 155 4YZ -0.00537 -0.00456 0.00267 -0.01789 -0.01720 156 20 O 1S -0.00214 0.00067 -0.00131 -0.01839 0.04211 157 2S 0.00236 -0.01330 -0.02278 0.05335 -0.03818 158 2PX 0.01728 0.03933 0.03680 -0.18588 0.17938 159 2PY 0.00801 0.02600 0.03323 -0.08116 -0.01776 160 2PZ -0.03257 0.00828 -0.01285 -0.15779 0.16683 161 3S 0.00742 0.01954 0.09574 0.17059 -0.92183 162 3PX -0.01097 0.04497 0.00249 -0.44732 0.39739 163 3PY -0.01785 0.03114 0.03092 -0.21310 -0.29191 164 3PZ -0.04119 0.04895 -0.00681 -0.41044 0.27636 165 4XX -0.00245 -0.00765 -0.00359 0.00469 0.02430 166 4YY -0.00397 -0.00386 -0.00885 -0.00901 -0.00077 167 4ZZ 0.00188 0.00046 -0.01008 0.00491 0.01832 168 4XY -0.00587 0.00003 0.00149 -0.02044 -0.02167 169 4XZ -0.00772 -0.00505 -0.00142 0.00122 -0.01204 170 4YZ -0.00538 -0.00457 -0.00267 -0.01789 -0.01720 171 21 C 1S 0.00001 0.00001 0.00678 0.00000 0.00000 172 2S -0.00003 -0.00002 -0.02251 0.00001 0.00001 173 2PX 0.00004 -0.00001 -0.00888 0.00000 -0.00002 174 2PY 0.09126 0.07179 -0.00006 -0.03522 0.31612 175 2PZ -0.00001 0.00001 0.02875 -0.00001 0.00003 176 3S -0.00005 -0.00009 -0.05188 0.00000 -0.00002 177 3PX 0.00006 0.00006 0.03587 -0.00001 0.00001 178 3PY -0.07853 0.09361 -0.00012 -0.95934 -0.10072 179 3PZ -0.00003 0.00002 0.05969 -0.00011 -0.00003 180 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00334 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00191 0.00000 0.00000 183 4XY 0.00726 0.00631 -0.00001 -0.00644 0.01097 184 4XZ 0.00000 0.00000 0.00287 0.00000 0.00000 185 4YZ 0.00156 0.00332 0.00000 -0.00987 0.01510 186 22 H 1S 0.00001 0.00002 0.00723 0.00000 0.00000 187 2S 0.00009 0.00003 -0.06127 0.00001 0.00002 188 23 H 1S 0.00000 -0.00001 -0.01420 0.00000 0.00000 189 2S -0.00006 0.00001 0.04274 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47798 0.49140 0.50831 1 1 C 1S 0.09297 -0.00198 0.03358 -0.00379 -0.00423 2 2S -0.03030 -0.05809 -0.01623 0.06494 -0.33230 3 2PX -0.04082 -0.09849 -0.16354 0.12707 -0.08383 4 2PY -0.15076 -0.04957 0.22076 -0.24796 -0.03588 5 2PZ -0.11610 0.12605 -0.11099 0.13660 -0.06444 6 3S -3.56239 0.18963 -1.45099 -0.00082 0.36866 7 3PX -1.02318 0.08187 -1.81204 -0.14131 0.06480 8 3PY -2.25603 -0.03158 1.70987 0.36863 0.01934 9 3PZ -1.26273 -0.11925 -1.45097 -0.15594 0.07935 10 4XX -0.00255 0.00697 0.01395 0.01030 -0.00994 11 4YY 0.00685 -0.00884 -0.02035 -0.02337 -0.04662 12 4ZZ -0.00741 -0.00206 -0.00209 0.01747 -0.01514 13 4XY 0.00892 0.00697 0.00315 -0.01910 0.00375 14 4XZ -0.00498 -0.00169 0.00252 0.01943 -0.03192 15 4YZ 0.00824 0.00593 0.00459 -0.01976 0.00081 16 2 C 1S -0.08006 0.00719 -0.04117 -0.00013 -0.00067 17 2S 0.05681 -0.09493 -0.01163 0.02360 -0.13256 18 2PX 0.11027 -0.04991 -0.05363 -0.24898 0.09737 19 2PY 0.12926 -0.06150 0.05982 -0.00806 -0.00596 20 2PZ 0.14489 -0.02290 -0.19040 -0.19364 0.07366 21 3S 2.35119 0.01002 2.13759 0.14953 -0.00441 22 3PX -0.28402 0.03816 -1.64569 0.47782 -0.05991 23 3PY 1.87565 0.04177 0.91943 -0.00721 -0.10305 24 3PZ 0.57180 0.19295 -1.79575 0.34788 -0.17729 25 4XX -0.00039 -0.00237 -0.02195 0.01143 -0.00869 26 4YY -0.00202 0.01231 0.00824 -0.00913 -0.00645 27 4ZZ 0.00843 -0.02262 0.01414 -0.01044 -0.00570 28 4XY 0.01698 0.01244 0.00692 -0.02815 0.01019 29 4XZ 0.01030 -0.00887 -0.01367 0.01365 -0.02766 30 4YZ 0.00523 -0.01335 0.01282 -0.02802 0.00001 31 3 C 1S 0.08006 0.00726 0.04116 -0.00014 -0.00065 32 2S -0.05678 -0.09496 0.01186 0.02356 -0.13252 33 2PX -0.11020 -0.04984 0.05354 -0.24901 0.09739 34 2PY 0.12926 0.06163 0.05962 0.00813 0.00593 35 2PZ -0.14486 -0.02262 0.19036 -0.19375 0.07374 36 3S -2.35128 0.00642 -2.13746 0.15018 -0.00508 37 3PX 0.28441 0.04110 1.64586 0.47725 -0.05946 38 3PY 1.87574 -0.04025 0.91897 0.00692 0.10347 39 3PZ -0.57150 0.19623 1.79562 0.34705 -0.17702 40 4XX 0.00039 -0.00233 0.02197 0.01142 -0.00869 41 4YY 0.00201 0.01229 -0.00826 -0.00915 -0.00644 42 4ZZ -0.00842 -0.02266 -0.01411 -0.01042 -0.00569 43 4XY 0.01700 -0.01243 0.00695 0.02815 -0.01018 44 4XZ -0.01030 -0.00884 0.01370 0.01365 -0.02766 45 4YZ 0.00523 0.01338 0.01281 0.02801 -0.00001 46 4 C 1S -0.09297 -0.00203 -0.03357 -0.00378 -0.00425 47 2S 0.03024 -0.05807 0.01638 0.06493 -0.33228 48 2PX 0.04080 -0.09818 0.16383 0.12705 -0.08380 49 2PY -0.15076 0.04996 0.22077 0.24782 0.03593 50 2PZ 0.11604 0.12622 0.11085 0.13662 -0.06439 51 3S 3.56252 0.19214 1.45042 -0.00108 0.36922 52 3PX 1.02283 0.08504 1.81201 -0.14200 0.06524 53 3PY -2.25639 0.03464 1.70899 -0.36944 -0.01911 54 3PZ 1.26244 -0.11669 1.45125 -0.15644 0.07975 55 4XX 0.00255 0.00695 -0.01396 0.01031 -0.00994 56 4YY -0.00687 -0.00880 0.02035 -0.02339 -0.04662 57 4ZZ 0.00742 -0.00206 0.00211 0.01747 -0.01513 58 4XY 0.00892 -0.00697 0.00318 0.01909 -0.00376 59 4XZ 0.00498 -0.00170 -0.00250 0.01944 -0.03193 60 4YZ 0.00823 -0.00592 0.00462 0.01975 -0.00081 61 5 H 1S 0.04078 0.00364 0.03607 -0.01154 -0.07763 62 2S -1.03641 -0.07876 -0.42441 0.04206 -0.04270 63 6 H 1S -0.04078 0.00358 -0.03609 -0.01154 -0.07766 64 2S 1.03638 -0.07801 0.42455 0.04200 -0.04257 65 7 C 1S 0.00851 -0.00400 -0.00859 0.00102 -0.02782 66 2S -0.00017 -0.21673 0.06383 -0.08102 -0.01553 67 2PX -0.01225 0.05408 0.10250 -0.19447 0.16424 68 2PY -0.01547 -0.31641 -0.06932 0.02025 -0.20524 69 2PZ 0.02133 0.10364 0.11312 0.10947 0.29638 70 3S -0.24237 0.06165 -0.06720 0.02908 0.07285 71 3PX 0.06021 -0.04788 0.10803 0.22597 -0.16294 72 3PY -0.09747 0.42491 -0.15112 0.02404 0.19045 73 3PZ -0.03028 -0.22581 0.09985 -0.13177 -0.32412 74 4XX -0.00107 0.00758 0.00259 -0.00457 0.00939 75 4YY 0.00314 -0.07466 0.00912 -0.00700 -0.01798 76 4ZZ -0.00220 0.02589 -0.00884 -0.00177 -0.03215 77 4XY -0.00292 -0.00272 -0.00245 -0.01435 0.02750 78 4XZ -0.00121 -0.02771 -0.00468 -0.00534 -0.02621 79 4YZ -0.00143 -0.00265 0.00129 -0.02036 -0.00775 80 8 H 1S 0.00192 -0.07825 -0.02187 -0.08486 -0.19783 81 2S 0.07233 -0.02436 0.03004 0.08763 -0.04191 82 9 C 1S -0.00851 -0.00397 0.00860 0.00102 -0.02783 83 2S 0.00023 -0.21685 -0.06345 -0.08098 -0.01548 84 2PX 0.01231 0.05384 -0.10271 -0.19443 0.16425 85 2PY -0.01551 0.31628 -0.06987 -0.02020 0.20518 86 2PZ -0.02133 0.10345 -0.11333 0.10953 0.29646 87 3S 0.24237 0.06157 0.06702 0.02891 0.07293 88 3PX -0.06032 -0.04810 -0.10784 0.22598 -0.16292 89 3PY -0.09739 -0.42504 -0.15041 -0.02395 -0.19057 90 3PZ 0.03028 -0.22611 -0.09949 -0.13185 -0.32426 91 4XX 0.00107 0.00758 -0.00262 -0.00457 0.00940 92 4YY -0.00313 -0.07467 -0.00899 -0.00699 -0.01798 93 4ZZ 0.00219 0.02591 0.00881 -0.00177 -0.03214 94 4XY -0.00293 0.00272 -0.00244 0.01435 -0.02750 95 4XZ 0.00122 -0.02770 0.00473 -0.00534 -0.02621 96 4YZ -0.00144 0.00263 0.00129 0.02036 0.00775 97 10 H 1S -0.00191 -0.07817 0.02202 -0.08486 -0.19783 98 2S -0.07239 -0.02450 -0.02993 0.08758 -0.04189 99 11 H 1S 0.08373 0.07550 -0.03352 -0.01002 -0.02087 100 2S -0.74066 0.00018 -0.21713 -0.02505 -0.07779 101 12 H 1S -0.08373 0.07555 0.03342 -0.01003 -0.02089 102 2S 0.74069 0.00056 0.21713 -0.02504 -0.07770 103 13 C 1S -0.05781 -0.00521 -0.00860 0.00041 0.00109 104 2S -0.02159 -0.06905 0.00015 0.06022 0.00093 105 2PX 0.01441 -0.16203 0.01052 0.07791 0.21392 106 2PY 0.02800 0.05286 -0.18924 -0.29523 -0.02149 107 2PZ -0.08587 0.16467 0.15349 0.04027 -0.00803 108 3S 1.82654 0.05271 0.03545 -0.21156 0.08735 109 3PX -0.50895 0.23940 -0.06465 -0.13894 -0.28044 110 3PY -0.40590 -0.05159 -1.14337 0.30683 0.05944 111 3PZ -1.62435 -0.14257 0.40055 -0.03686 -0.01694 112 4XX 0.01908 -0.00219 -0.00424 -0.01283 0.00774 113 4YY 0.00215 -0.01656 -0.00720 0.06120 0.00628 114 4ZZ -0.02746 -0.00826 0.01039 -0.03538 -0.00313 115 4XY 0.00208 -0.02134 0.00250 0.01223 0.02780 116 4XZ -0.01028 -0.02767 -0.02005 -0.00820 0.04330 117 4YZ -0.00175 0.01509 -0.00796 0.01224 -0.00196 118 14 H 1S 0.05307 -0.08396 -0.07733 -0.02359 0.14631 119 2S 0.17287 -0.08884 0.11371 0.07987 0.02162 120 15 H 1S 0.05925 0.13990 0.06606 -0.02979 -0.17010 121 2S 0.28287 -0.06703 -0.03720 0.04891 0.06074 122 16 C 1S 0.05782 -0.00519 0.00860 0.00041 0.00109 123 2S 0.02157 -0.06908 -0.00003 0.06023 0.00092 124 2PX -0.01436 -0.16202 -0.01019 0.07792 0.21392 125 2PY 0.02794 -0.05329 -0.18911 0.29534 0.02149 126 2PZ 0.08589 0.16439 -0.15373 0.04045 -0.00802 127 3S -1.82652 0.05279 -0.03548 -0.21175 0.08719 128 3PX 0.50921 0.23949 0.06405 -0.13884 -0.28032 129 3PY -0.40617 0.04958 -1.14344 -0.30638 -0.05973 130 3PZ 1.62425 -0.14337 -0.40060 -0.03658 -0.01694 131 4XX -0.01906 -0.00220 0.00426 -0.01283 0.00775 132 4YY -0.00216 -0.01654 0.00722 0.06120 0.00627 133 4ZZ 0.02745 -0.00827 -0.01039 -0.03537 -0.00315 134 4XY 0.00209 0.02135 0.00244 -0.01224 -0.02780 135 4XZ 0.01030 -0.02762 0.02009 -0.00821 0.04328 136 4YZ -0.00175 -0.01510 -0.00793 -0.01221 0.00196 137 17 H 1S -0.05311 -0.08385 0.07751 -0.02363 0.14629 138 2S -0.17285 -0.08908 -0.11359 0.07985 0.02161 139 18 H 1S -0.05921 0.13978 -0.06629 -0.02977 -0.17007 140 2S -0.28294 -0.06695 0.03729 0.04887 0.06073 141 19 O 1S 0.00186 0.01079 -0.00850 -0.00174 0.01451 142 2S -0.02441 0.05182 -0.01346 -0.03066 -0.13481 143 2PX 0.04321 0.06606 -0.01182 -0.02346 -0.00453 144 2PY -0.02799 -0.08567 -0.04246 -0.07267 0.11357 145 2PZ -0.01784 0.04844 -0.07979 0.00512 0.13822 146 3S -0.02137 -0.49402 0.13278 0.07022 0.26424 147 3PX -0.00345 -0.04437 -0.11386 -0.07299 -0.06762 148 3PY 0.01733 0.33907 0.01423 0.01391 -0.01208 149 3PZ -0.00914 -0.00443 -0.06745 0.07321 0.03809 150 4XX -0.00513 0.05356 -0.01310 -0.00814 -0.01022 151 4YY -0.01150 -0.05527 -0.01110 -0.01385 -0.02058 152 4ZZ -0.00653 0.04798 -0.01706 -0.02073 -0.02284 153 4XY 0.00423 0.02184 -0.00799 -0.01259 0.00404 154 4XZ -0.00976 -0.01922 -0.01773 -0.01579 0.03917 155 4YZ 0.00900 0.02333 0.00246 -0.00083 0.00754 156 20 O 1S -0.00186 0.01081 0.00848 -0.00174 0.01451 157 2S 0.02440 0.05184 0.01334 -0.03065 -0.13482 158 2PX -0.04318 0.06608 0.01172 -0.02350 -0.00452 159 2PY -0.02800 0.08557 -0.04258 0.07267 -0.11358 160 2PZ 0.01782 0.04864 0.07965 0.00510 0.13818 161 3S 0.02138 -0.49432 -0.13179 0.07018 0.26422 162 3PX 0.00348 -0.04411 0.11391 -0.07299 -0.06760 163 3PY 0.01735 -0.33907 0.01484 -0.01394 0.01209 164 3PZ 0.00912 -0.00436 0.06747 0.07319 0.03811 165 4XX 0.00513 0.05359 0.01300 -0.00814 -0.01022 166 4YY 0.01150 -0.05524 0.01119 -0.01384 -0.02058 167 4ZZ 0.00653 0.04800 0.01695 -0.02073 -0.02284 168 4XY 0.00422 -0.02185 -0.00794 0.01260 -0.00404 169 4XZ 0.00977 -0.01919 0.01775 -0.01580 0.03916 170 4YZ 0.00900 -0.02335 0.00250 0.00084 -0.00754 171 21 C 1S 0.00000 0.01004 -0.00001 0.00756 -0.01609 172 2S 0.00000 -0.36574 0.00033 -0.00675 0.09797 173 2PX 0.00002 0.37671 -0.00035 -0.13864 -0.29038 174 2PY -0.10842 -0.00003 0.00495 -0.00002 0.00000 175 2PZ 0.00001 0.31865 -0.00031 0.05636 0.03596 176 3S 0.00003 0.91961 -0.00086 -0.07159 -0.12252 177 3PX -0.00008 -0.79806 0.00079 0.39766 0.43637 178 3PY 0.12638 0.00018 0.10561 0.00000 0.00004 179 3PZ 0.00005 -0.71012 0.00073 -0.12310 -0.34436 180 4XX 0.00000 -0.01089 0.00000 -0.02611 -0.03731 181 4YY 0.00000 0.03632 -0.00003 0.00515 0.00492 182 4ZZ -0.00001 -0.01434 0.00002 0.02865 0.01858 183 4XY -0.00484 0.00000 -0.00375 0.00000 0.00000 184 4XZ 0.00000 -0.01529 0.00002 0.01364 -0.00821 185 4YZ -0.00822 0.00000 -0.00878 0.00000 0.00000 186 22 H 1S -0.00002 0.03703 -0.00003 0.07921 0.08960 187 2S -0.00007 0.00412 -0.00001 0.07707 0.24454 188 23 H 1S 0.00002 0.05631 -0.00008 -0.11199 -0.15008 189 2S 0.00003 0.05050 -0.00005 -0.09424 -0.07490 71 72 73 74 75 V V V V V Eigenvalues -- 0.52317 0.54653 0.54787 0.54867 0.56891 1 1 C 1S -0.00607 -0.00088 0.00971 -0.00158 -0.04594 2 2S -0.17990 0.02062 0.09668 0.19027 -0.09137 3 2PX 0.01261 -0.01982 0.01818 -0.19930 0.01962 4 2PY -0.18851 -0.05070 -0.00145 0.09626 0.23853 5 2PZ 0.04501 0.03809 -0.16619 0.26783 -0.07347 6 3S 0.37968 0.05700 -0.15396 -0.27941 0.97575 7 3PX 0.09696 0.01578 -0.00245 0.05808 0.66294 8 3PY 0.22957 0.14570 -0.03740 -0.19682 -0.32674 9 3PZ -0.04073 0.00536 0.14585 -0.27111 0.61396 10 4XX 0.01531 -0.00514 -0.00695 0.00154 0.01361 11 4YY -0.04916 0.01491 0.01341 0.04501 -0.06036 12 4ZZ 0.00329 -0.00254 0.02893 -0.01499 -0.00266 13 4XY 0.00936 -0.00420 0.03016 -0.01822 0.00514 14 4XZ -0.00370 0.00462 0.04126 -0.00948 -0.03635 15 4YZ 0.00032 -0.00403 0.03192 0.00185 0.00600 16 2 C 1S 0.00900 0.00573 -0.00060 0.00294 0.01424 17 2S -0.00225 -0.04214 -0.05167 -0.00456 -0.08411 18 2PX 0.10641 -0.08834 -0.06882 -0.10182 0.31253 19 2PY 0.03796 -0.07501 -0.15425 -0.08917 0.03793 20 2PZ -0.12386 -0.08024 -0.04295 0.04514 0.10972 21 3S -0.34171 0.12841 0.16670 0.27664 -1.12941 22 3PX -0.14033 0.16504 0.18599 0.04896 -0.10013 23 3PY -0.32870 0.13182 0.27284 0.41208 -0.75584 24 3PZ 0.35726 -0.01524 0.02049 -0.03820 0.21542 25 4XX 0.01346 -0.00384 -0.02920 0.00056 0.00197 26 4YY 0.01941 0.00481 0.05568 -0.00771 -0.01826 27 4ZZ -0.02599 -0.00235 -0.03666 0.01721 -0.00646 28 4XY -0.00180 0.00196 -0.00009 0.01282 0.00480 29 4XZ -0.01481 0.00897 -0.00280 0.02604 -0.04075 30 4YZ -0.03557 0.01209 0.01245 0.01928 -0.02385 31 3 C 1S 0.00899 -0.00573 -0.00060 0.00296 -0.01426 32 2S -0.00219 0.04224 -0.05164 -0.00469 0.08406 33 2PX 0.10643 0.08835 -0.06878 -0.10169 -0.31261 34 2PY -0.03799 -0.07524 0.15419 0.08922 0.03788 35 2PZ -0.12387 0.08037 -0.04282 0.04503 -0.10964 36 3S -0.34141 -0.12854 0.16679 0.27620 1.12945 37 3PX -0.14066 -0.16522 0.18573 0.04904 0.09996 38 3PY 0.32848 0.13205 -0.27274 -0.41173 -0.75560 39 3PZ 0.35716 0.01515 0.02018 -0.03799 -0.21577 40 4XX 0.01346 0.00388 -0.02920 0.00055 -0.00194 41 4YY 0.01941 -0.00490 0.05568 -0.00772 0.01822 42 4ZZ -0.02599 0.00243 -0.03666 0.01720 0.00643 43 4XY 0.00180 0.00196 0.00011 -0.01283 0.00476 44 4XZ -0.01481 -0.00895 -0.00280 0.02602 0.04070 45 4YZ 0.03559 0.01209 -0.01243 -0.01928 -0.02385 46 4 C 1S -0.00606 0.00086 0.00971 -0.00160 0.04595 47 2S -0.17990 -0.02067 0.09667 0.19023 0.09132 48 2PX 0.01263 0.01971 0.01817 -0.19927 -0.01982 49 2PY 0.18847 -0.05076 0.00141 -0.09632 0.23832 50 2PZ 0.04500 -0.03776 -0.16621 0.26778 0.07355 51 3S 0.37923 -0.05691 -0.15402 -0.27877 -0.97571 52 3PX 0.09659 -0.01575 -0.00260 0.05846 -0.66280 53 3PY -0.22965 0.14575 0.03723 0.19689 -0.32633 54 3PZ -0.04108 -0.00564 0.14577 -0.27069 -0.61405 55 4XX 0.01531 0.00514 -0.00696 0.00155 -0.01362 56 4YY -0.04917 -0.01491 0.01341 0.04499 0.06038 57 4ZZ 0.00329 0.00249 0.02892 -0.01499 0.00265 58 4XY -0.00937 -0.00415 -0.03017 0.01824 0.00517 59 4XZ -0.00370 -0.00468 0.04124 -0.00948 0.03635 60 4YZ -0.00033 -0.00399 -0.03194 -0.00184 0.00603 61 5 H 1S -0.01073 0.01965 0.26235 -0.05647 -0.16828 62 2S -0.04791 0.06556 -0.11994 0.01372 0.20200 63 6 H 1S -0.01072 -0.02005 0.26233 -0.05652 0.16819 64 2S -0.04807 -0.06538 -0.11998 0.01389 -0.20194 65 7 C 1S -0.00944 -0.04597 -0.00659 -0.02134 -0.01978 66 2S 0.01705 0.04475 -0.16620 0.00649 0.08444 67 2PX 0.33505 -0.14700 -0.29045 0.00041 0.43674 68 2PY -0.06248 0.18022 -0.13115 -0.18669 -0.07032 69 2PZ -0.13090 0.03246 0.02814 0.07934 0.05736 70 3S -0.14340 1.08415 0.00952 -0.13956 0.12631 71 3PX -0.40205 0.68377 0.54112 0.14341 -0.89775 72 3PY 0.19267 0.72412 0.38004 0.35637 0.13506 73 3PZ 0.17633 0.27187 0.15260 -0.03073 -0.07749 74 4XX -0.02496 0.00942 -0.00439 0.00145 -0.01654 75 4YY 0.00107 -0.02167 -0.03087 -0.00938 0.00730 76 4ZZ 0.00253 0.00995 0.01540 -0.00801 -0.02195 77 4XY 0.02333 -0.01323 -0.04770 -0.00799 -0.00656 78 4XZ -0.01118 -0.01143 -0.01521 -0.02021 -0.02835 79 4YZ 0.02613 -0.01532 -0.00188 -0.00883 0.00053 80 8 H 1S 0.09120 -0.08760 0.00270 -0.12369 -0.04102 81 2S 0.08670 0.39126 0.31259 0.18629 -0.03406 82 9 C 1S -0.00943 0.04597 -0.00652 -0.02136 0.01977 83 2S 0.01699 -0.04453 -0.16615 0.00651 -0.08469 84 2PX 0.33506 0.14736 -0.29024 0.00049 -0.43679 85 2PY 0.06253 0.18011 0.13143 0.18662 -0.07033 86 2PZ -0.13089 -0.03241 0.02815 0.07935 -0.05747 87 3S -0.14353 -1.08414 0.00761 -0.13889 -0.12588 88 3PX -0.40222 -0.68441 0.54013 0.14343 0.89801 89 3PY -0.19249 0.72462 -0.37897 -0.35683 0.13512 90 3PZ 0.17633 -0.27197 0.15199 -0.03055 0.07760 91 4XX -0.02496 -0.00941 -0.00440 0.00145 0.01655 92 4YY 0.00108 0.02171 -0.03083 -0.00938 -0.00732 93 4ZZ 0.00252 -0.00998 0.01539 -0.00802 0.02192 94 4XY -0.02333 -0.01329 0.04768 0.00801 -0.00655 95 4XZ -0.01118 0.01144 -0.01518 -0.02021 0.02833 96 4YZ -0.02613 -0.01530 0.00184 0.00883 0.00057 97 10 H 1S 0.09124 0.08749 0.00284 -0.12372 0.04078 98 2S 0.08664 -0.39161 0.31195 0.18649 0.03411 99 11 H 1S 0.04056 -0.05773 0.26304 -0.01704 0.11259 100 2S -0.13429 -0.00629 -0.08760 0.20337 0.24332 101 12 H 1S 0.04057 0.05734 0.26309 -0.01702 -0.11285 102 2S -0.13436 0.00650 -0.08758 0.20350 -0.24335 103 13 C 1S 0.00316 0.00388 0.00068 0.00096 -0.00265 104 2S -0.11648 -0.04269 -0.06213 0.09966 0.11665 105 2PX 0.01442 0.10513 0.06494 -0.23188 -0.04360 106 2PY -0.07441 0.07377 0.19316 -0.06758 0.05795 107 2PZ 0.27280 0.11191 0.09896 -0.27069 -0.16935 108 3S 0.15263 0.28503 -0.17527 -0.21765 -0.56035 109 3PX 0.00053 0.04635 -0.11835 0.26073 0.31135 110 3PY 0.04464 -0.15962 -0.25184 0.11945 0.31022 111 3PZ -0.32961 -0.08410 -0.06031 0.35084 0.42702 112 4XX 0.00287 -0.00997 0.02650 -0.03040 -0.00338 113 4YY -0.00476 0.00939 -0.04683 0.02858 0.00367 114 4ZZ -0.01540 0.00898 -0.00721 0.01712 -0.00004 115 4XY -0.00626 -0.00237 0.02250 -0.01523 -0.00002 116 4XZ -0.02149 0.00649 0.00212 -0.01424 -0.01262 117 4YZ 0.00579 -0.00422 0.03309 0.01489 0.00832 118 14 H 1S -0.00184 -0.01454 0.15785 -0.13190 -0.08361 119 2S -0.01815 -0.15942 0.00850 0.10863 -0.22191 120 15 H 1S 0.06272 -0.00697 0.06173 0.05812 0.06038 121 2S -0.05194 0.04581 -0.01763 -0.02807 0.01690 122 16 C 1S 0.00315 -0.00388 0.00067 0.00097 0.00266 123 2S -0.11647 0.04283 -0.06210 0.09966 -0.11672 124 2PX 0.01449 -0.10534 0.06480 -0.23201 0.04361 125 2PY 0.07438 0.07403 -0.19302 0.06752 0.05802 126 2PZ 0.27272 -0.11216 0.09889 -0.27063 0.16950 127 3S 0.15265 -0.28494 -0.17569 -0.21771 0.56054 128 3PX 0.00038 -0.04608 -0.11840 0.26104 -0.31144 129 3PY -0.04444 -0.15994 0.25172 -0.11959 0.31016 130 3PZ -0.32956 0.08435 -0.06016 0.35092 -0.42714 131 4XX 0.00287 0.00992 0.02651 -0.03042 0.00338 132 4YY -0.00476 -0.00932 -0.04684 0.02860 -0.00367 133 4ZZ -0.01540 -0.00896 -0.00723 0.01713 0.00004 134 4XY 0.00627 -0.00234 -0.02250 0.01523 0.00000 135 4XZ -0.02150 -0.00650 0.00208 -0.01420 0.01261 136 4YZ -0.00579 -0.00416 -0.03311 -0.01489 0.00835 137 17 H 1S -0.00185 0.01429 0.15781 -0.13191 0.08356 138 2S -0.01812 0.15948 0.00881 0.10855 0.22204 139 18 H 1S 0.06274 0.00686 0.06180 0.05807 -0.06038 140 2S -0.05189 -0.04574 -0.01777 -0.02806 -0.01687 141 19 O 1S -0.00213 -0.00737 0.00118 0.00435 -0.00342 142 2S -0.13984 0.09616 -0.01247 -0.15661 0.07777 143 2PX 0.10179 0.02729 -0.07685 0.02793 -0.10069 144 2PY 0.15663 -0.21107 0.03936 0.11681 -0.14947 145 2PZ -0.08790 0.05690 -0.03757 -0.04659 -0.04628 146 3S 0.61695 -0.27754 0.07880 0.56908 -0.54573 147 3PX 0.00950 -0.21859 0.05001 -0.00982 -0.04142 148 3PY -0.19739 0.01612 -0.02171 -0.15450 0.09885 149 3PZ -0.12213 -0.25867 0.06367 0.01265 0.02115 150 4XX -0.04010 0.02058 -0.01273 -0.03976 -0.00344 151 4YY 0.00212 -0.00021 0.02101 -0.00635 0.01380 152 4ZZ -0.04400 0.01482 -0.01028 -0.04214 -0.00361 153 4XY 0.00353 0.05394 -0.01822 -0.01260 0.00364 154 4XZ 0.03596 -0.01609 -0.01304 0.02834 -0.05647 155 4YZ -0.00378 0.05932 -0.02249 -0.01786 -0.00427 156 20 O 1S -0.00213 0.00737 0.00119 0.00434 0.00343 157 2S -0.13986 -0.09619 -0.01262 -0.15656 -0.07787 158 2PX 0.10179 -0.02718 -0.07688 0.02792 0.10067 159 2PY -0.15664 -0.21100 -0.03963 -0.11667 -0.14941 160 2PZ -0.08792 -0.05690 -0.03768 -0.04660 0.04620 161 3S 0.61703 0.27754 0.07915 0.56888 0.54590 162 3PX 0.00951 0.21853 0.05036 -0.00994 0.04149 163 3PY 0.19741 0.01607 0.02170 0.15449 0.09892 164 3PZ -0.12204 0.25862 0.06408 0.01260 -0.02105 165 4XX -0.04010 -0.02057 -0.01277 -0.03975 0.00340 166 4YY 0.00212 0.00015 0.02100 -0.00635 -0.01381 167 4ZZ -0.04401 -0.01480 -0.01030 -0.04213 0.00358 168 4XY -0.00353 0.05391 0.01831 0.01257 0.00365 169 4XZ 0.03596 0.01612 -0.01302 0.02832 0.05646 170 4YZ 0.00380 0.05929 0.02259 0.01784 -0.00426 171 21 C 1S -0.01515 0.00000 -0.00357 -0.02240 0.00000 172 2S 0.14613 -0.00007 0.13313 0.25182 0.00002 173 2PX -0.06758 0.00009 -0.17515 -0.28163 -0.00007 174 2PY -0.00002 -0.85350 -0.00060 0.00024 -0.25760 175 2PZ -0.45841 0.00005 -0.22569 -0.30873 -0.00011 176 3S -0.30171 0.00013 -0.23195 -0.34957 -0.00006 177 3PX 0.11481 -0.00034 0.63257 0.66222 0.00028 178 3PY 0.00001 1.46686 0.00102 -0.00044 0.53803 179 3PZ 0.94767 -0.00023 0.72636 0.94785 0.00039 180 4XX 0.02772 0.00000 0.00795 0.01273 0.00000 181 4YY -0.03415 0.00003 -0.02553 -0.01967 0.00000 182 4ZZ -0.03183 -0.00002 0.00560 -0.02082 -0.00001 183 4XY 0.00000 -0.04313 -0.00003 0.00001 -0.03033 184 4XZ 0.00053 -0.00002 0.03054 0.01653 0.00001 185 4YZ 0.00000 -0.05048 -0.00004 0.00001 -0.02434 186 22 H 1S -0.16534 0.00005 -0.13010 -0.23019 -0.00009 187 2S -0.22760 0.00009 -0.19997 -0.31380 -0.00011 188 23 H 1S 0.06056 0.00005 -0.09355 -0.06910 -0.00005 189 2S 0.03877 0.00011 -0.19571 -0.13705 -0.00008 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60743 0.61335 0.61823 0.63631 1 1 C 1S 0.02299 -0.01985 0.00849 -0.02375 -0.02650 2 2S -0.06305 0.14439 0.12635 -0.22296 0.02182 3 2PX -0.22309 -0.05226 -0.48230 0.08611 -0.26959 4 2PY 0.28138 -0.11528 -0.06886 -0.17295 0.07858 5 2PZ -0.12516 0.25449 0.26157 0.06427 0.15257 6 3S -0.04728 -0.00809 -0.11463 0.67917 0.29956 7 3PX 0.19899 0.31548 0.61795 0.09390 0.61328 8 3PY -0.30206 -0.24915 0.23406 0.19725 0.08389 9 3PZ 0.02605 0.02203 -0.09246 0.11244 0.09984 10 4XX -0.01058 -0.00313 -0.01417 -0.02516 -0.02656 11 4YY 0.02674 0.01812 0.00209 -0.04655 -0.01844 12 4ZZ 0.00417 -0.00139 0.06270 0.00915 0.02957 13 4XY -0.01575 0.00196 -0.02490 -0.01466 0.01090 14 4XZ 0.01700 -0.01541 0.04331 -0.03477 -0.01489 15 4YZ -0.02143 0.00097 0.02859 -0.02743 -0.00040 16 2 C 1S -0.04633 0.03202 0.00304 0.02867 -0.00125 17 2S 0.00222 0.03528 0.14758 -0.06691 0.05548 18 2PX 0.02249 -0.01849 -0.15846 -0.19096 -0.12218 19 2PY 0.11247 -0.11490 0.06939 0.08318 -0.01326 20 2PZ 0.00280 0.12829 0.05842 0.22831 0.47157 21 3S -0.11832 0.08124 -0.47097 -0.23580 -0.47032 22 3PX -0.30234 0.45234 0.09889 0.42943 0.18795 23 3PY -0.07606 0.24837 -0.41829 -0.77678 -0.26963 24 3PZ -0.12651 0.32268 -0.05018 -0.09652 -0.60606 25 4XX 0.02318 -0.01965 0.01649 0.03102 0.01819 26 4YY -0.03221 0.03854 0.02962 -0.03256 -0.01884 27 4ZZ -0.04533 0.03158 -0.02857 0.01870 0.00443 28 4XY 0.03577 -0.02174 -0.02099 -0.01420 -0.02066 29 4XZ -0.06397 0.05134 -0.02241 0.00533 -0.01098 30 4YZ -0.01034 0.03615 0.02635 0.01177 0.01811 31 3 C 1S -0.04631 -0.03208 0.00298 0.02861 0.00125 32 2S 0.00215 -0.03539 0.14755 -0.06693 -0.05546 33 2PX 0.02279 0.01911 -0.15839 -0.19082 0.12213 34 2PY -0.11242 -0.11462 -0.06958 -0.08343 -0.01312 35 2PZ 0.00281 -0.12875 0.05836 0.22800 -0.47153 36 3S -0.11925 -0.08018 -0.47133 -0.23601 0.47028 37 3PX -0.30230 -0.45335 0.09812 0.42848 -0.18797 38 3PY 0.07662 0.24653 0.41887 0.77723 -0.26978 39 3PZ -0.12604 -0.32261 -0.05092 -0.09698 0.60588 40 4XX 0.02317 0.01957 0.01653 0.03104 -0.01821 41 4YY -0.03220 -0.03853 0.02955 -0.03262 0.01888 42 4ZZ -0.04532 -0.03157 -0.02862 0.01865 -0.00444 43 4XY -0.03577 -0.02180 0.02096 0.01415 -0.02063 44 4XZ -0.06398 -0.05133 -0.02249 0.00524 0.01099 45 4YZ 0.01036 0.03621 -0.02628 -0.01171 0.01810 46 4 C 1S 0.02294 0.01988 0.00851 -0.02371 0.02650 47 2S -0.06305 -0.14432 0.12613 -0.22322 -0.02178 48 2PX -0.22303 0.05287 -0.48225 0.08629 0.26954 49 2PY -0.28148 -0.11567 0.06864 0.17263 0.07864 50 2PZ -0.12522 -0.25515 0.26115 0.06376 -0.15256 51 3S -0.04645 0.00711 -0.11449 0.67910 -0.29976 52 3PX 0.19967 -0.31665 0.61753 0.09314 -0.61321 53 3PY 0.30237 -0.24841 -0.23462 -0.19769 0.08382 54 3PZ 0.02669 -0.02204 -0.09242 0.11239 -0.09977 55 4XX -0.01057 0.00318 -0.01416 -0.02513 0.02657 56 4YY 0.02669 -0.01806 0.00204 -0.04661 0.01842 57 4ZZ 0.00416 0.00129 0.06271 0.00915 -0.02955 58 4XY 0.01575 0.00188 0.02490 0.01466 0.01088 59 4XZ 0.01697 0.01539 0.04333 -0.03474 0.01491 60 4YZ 0.02142 0.00097 -0.02861 0.02742 -0.00043 61 5 H 1S 0.01120 -0.04069 0.20316 -0.23038 -0.06933 62 2S 0.00005 0.13953 0.08639 0.12283 0.16895 63 6 H 1S 0.01105 0.04078 0.20318 -0.23034 0.06949 64 2S 0.00032 -0.13988 0.08622 0.12253 -0.16895 65 7 C 1S -0.00533 0.01845 0.01201 -0.00896 -0.01498 66 2S -0.34793 0.22839 0.13638 -0.21671 0.14397 67 2PX -0.10747 0.17621 0.12790 -0.03992 -0.01430 68 2PY 0.06075 -0.33711 0.16155 0.06918 0.23765 69 2PZ -0.12512 0.23676 -0.04706 -0.12693 -0.11708 70 3S 0.64554 -0.66068 0.03038 0.46092 -0.68305 71 3PX 0.26554 -0.53533 -0.14804 0.14127 0.17567 72 3PY -0.16221 0.33576 -0.39278 -0.20951 -0.76963 73 3PZ 0.19568 -0.51817 -0.00461 0.06494 -0.15685 74 4XX 0.01626 -0.02779 0.02562 0.00531 0.05021 75 4YY -0.03597 0.06433 0.03868 -0.01181 -0.04350 76 4ZZ -0.01961 -0.00798 -0.02290 -0.02910 0.00401 77 4XY -0.01725 0.00328 0.01258 -0.01359 0.00559 78 4XZ -0.01729 -0.00246 0.01810 -0.01522 -0.00562 79 4YZ -0.04666 0.00513 0.00044 -0.05779 -0.00839 80 8 H 1S -0.17119 0.09541 0.00255 -0.28331 -0.20244 81 2S 0.04863 -0.04638 -0.18007 0.01033 -0.24499 82 9 C 1S -0.00533 -0.01846 0.01196 -0.00899 0.01500 83 2S -0.34786 -0.22839 0.13604 -0.21704 -0.14377 84 2PX -0.10717 -0.17650 0.12755 -0.04012 0.01438 85 2PY -0.06045 -0.33671 -0.16222 -0.06959 0.23752 86 2PZ -0.12500 -0.23651 -0.04745 -0.12719 0.11717 87 3S 0.64567 0.66023 0.03137 0.46226 0.68286 88 3PX 0.26488 0.53557 -0.14701 0.14197 -0.17587 89 3PY 0.16177 0.33478 0.39362 0.20962 -0.76945 90 3PZ 0.19564 0.51818 -0.00377 0.06568 0.15664 91 4XX 0.01623 0.02775 0.02568 0.00533 -0.05020 92 4YY -0.03594 -0.06438 0.03856 -0.01192 0.04354 93 4ZZ -0.01961 0.00805 -0.02288 -0.02908 -0.00402 94 4XY 0.01725 0.00329 -0.01258 0.01360 0.00558 95 4XZ -0.01731 0.00244 0.01810 -0.01522 0.00563 96 4YZ 0.04665 0.00504 -0.00041 0.05780 -0.00840 97 10 H 1S -0.17113 -0.09505 0.00233 -0.28341 0.20256 98 2S 0.04868 0.04667 -0.18007 0.01048 0.24487 99 11 H 1S -0.23793 -0.16242 0.10847 -0.05980 0.02506 100 2S 0.00842 -0.03205 -0.24803 -0.31255 0.05897 101 12 H 1S -0.23793 0.16232 0.10875 -0.05953 -0.02492 102 2S 0.00862 0.03291 -0.24793 -0.31248 -0.05904 103 13 C 1S 0.01475 0.00272 0.00444 -0.00859 -0.02528 104 2S -0.12541 -0.14552 -0.01725 -0.02008 0.23402 105 2PX 0.00932 0.09567 0.16374 0.06147 -0.07816 106 2PY -0.24641 0.04688 0.05497 0.33693 -0.31945 107 2PZ 0.33540 0.38612 0.05368 0.02733 0.01525 108 3S 0.33037 0.51289 0.01915 -0.10222 -1.00021 109 3PX 0.05091 -0.20261 -0.29612 -0.19841 0.18652 110 3PY 0.35136 0.01328 -0.17887 -0.64574 0.75631 111 3PZ -0.39519 -1.03818 -0.28722 -0.19830 0.11157 112 4XX -0.00544 0.01700 0.02318 0.03489 0.03158 113 4YY 0.01431 -0.00217 -0.02675 -0.06351 -0.03133 114 4ZZ -0.00033 -0.02034 0.00269 0.00941 -0.00900 115 4XY -0.01813 -0.00334 0.01066 -0.00903 0.00517 116 4XZ -0.00126 -0.00806 0.00997 -0.01346 -0.02599 117 4YZ -0.00832 0.00062 0.00250 -0.04211 0.01763 118 14 H 1S -0.01262 0.06802 0.15700 0.00614 -0.03305 119 2S -0.01747 0.01840 0.09282 0.12522 -0.13485 120 15 H 1S 0.02453 0.02245 0.06171 0.03828 -0.04347 121 2S 0.03050 0.10381 0.07012 0.06543 -0.16981 122 16 C 1S 0.01476 -0.00271 0.00442 -0.00860 0.02528 123 2S -0.12544 0.14553 -0.01687 -0.01977 -0.23401 124 2PX 0.00944 -0.09605 0.16358 0.06147 0.07828 125 2PY 0.24619 0.04769 -0.05472 -0.33676 -0.31943 126 2PZ 0.33542 -0.38611 0.05302 0.02653 -0.01540 127 3S 0.33030 -0.51262 0.01775 -0.10330 1.00022 128 3PX 0.05090 0.20348 -0.29584 -0.19826 -0.18681 129 3PY -0.35150 0.01160 0.17854 0.64567 0.75630 130 3PZ -0.39521 1.03875 -0.28525 -0.19609 -0.11135 131 4XX -0.00545 -0.01709 0.02317 0.03486 -0.03156 132 4YY 0.01432 0.00232 -0.02676 -0.06352 0.03132 133 4ZZ -0.00033 0.02030 0.00272 0.00947 0.00900 134 4XY 0.01813 -0.00334 -0.01066 0.00904 0.00515 135 4XZ -0.00126 0.00810 0.00996 -0.01346 0.02602 136 4YZ 0.00831 0.00055 -0.00251 0.04209 0.01761 137 17 H 1S -0.01269 -0.06824 0.15686 0.00600 0.03314 138 2S -0.01766 -0.01866 0.09271 0.12504 0.13493 139 18 H 1S 0.02459 -0.02262 0.06166 0.03827 0.04350 140 2S 0.03054 -0.10402 0.06981 0.06520 0.16972 141 19 O 1S 0.00312 0.00518 0.00037 0.00267 -0.00253 142 2S -0.02578 -0.02865 0.01990 -0.06325 0.05444 143 2PX -0.05912 -0.07575 -0.00539 0.02999 0.01939 144 2PY -0.10311 -0.09267 -0.03136 -0.13872 0.02637 145 2PZ -0.03144 -0.05435 0.04671 -0.04803 -0.04084 146 3S -0.12405 -0.39299 -0.09195 0.00181 -0.03976 147 3PX 0.10639 0.16417 0.02315 0.05367 -0.02377 148 3PY 0.01748 0.07622 -0.03002 0.02720 0.03781 149 3PZ 0.10299 0.11049 0.00091 0.02987 -0.03688 150 4XX -0.03160 -0.04997 -0.00157 -0.03268 0.03823 151 4YY -0.00103 0.00504 0.00501 -0.02292 0.00363 152 4ZZ -0.00324 -0.00952 0.00512 -0.01443 0.00613 153 4XY -0.01986 -0.01734 -0.00227 -0.02097 -0.00113 154 4XZ -0.03220 -0.05520 0.00739 -0.01461 0.01014 155 4YZ -0.00811 -0.01179 0.00719 -0.00979 -0.00319 156 20 O 1S 0.00312 -0.00518 0.00036 0.00266 0.00252 157 2S -0.02574 0.02870 0.01996 -0.06315 -0.05439 158 2PX -0.05923 0.07565 -0.00525 0.03003 -0.01940 159 2PY 0.10323 -0.09290 0.03119 0.13867 0.02633 160 2PZ -0.03146 0.05433 0.04678 -0.04790 0.04090 161 3S -0.12448 0.39304 -0.09127 0.00211 0.03974 162 3PX 0.10640 -0.16423 0.02283 0.05342 0.02375 163 3PY -0.01757 0.07620 0.03014 -0.02712 0.03785 164 3PZ 0.10301 -0.11045 0.00069 0.02965 0.03686 165 4XX -0.03163 0.05001 -0.00148 -0.03261 -0.03821 166 4YY -0.00102 -0.00501 0.00500 -0.02291 -0.00362 167 4ZZ -0.00324 0.00952 0.00513 -0.01440 -0.00612 168 4XY 0.01987 -0.01738 0.00224 0.02094 -0.00114 169 4XZ -0.03225 0.05520 0.00749 -0.01454 -0.01012 170 4YZ 0.00811 -0.01178 -0.00722 0.00976 -0.00319 171 21 C 1S 0.00672 -0.00001 0.00311 0.00174 0.00000 172 2S -0.03539 0.00005 -0.00721 -0.03273 0.00003 173 2PX -0.08772 -0.00009 0.02114 0.02755 -0.00001 174 2PY 0.00009 0.04604 0.00004 0.00014 -0.00713 175 2PZ -0.04555 0.00006 0.08452 -0.12316 0.00005 176 3S -0.01868 0.00000 -0.07414 0.07533 -0.00008 177 3PX 0.46560 0.00024 -0.14452 0.05302 -0.00005 178 3PY -0.00022 -0.09954 -0.00009 -0.00032 0.07581 179 3PZ 0.29349 -0.00010 -0.34152 0.52024 -0.00021 180 4XX 0.00061 0.00001 -0.01688 0.00843 -0.00001 181 4YY -0.00666 -0.00002 0.01212 0.01984 0.00000 182 4ZZ 0.00258 0.00001 0.01032 -0.02786 0.00001 183 4XY 0.00001 -0.02055 -0.00002 -0.00001 0.01141 184 4XZ 0.03119 -0.00001 -0.01173 0.03020 -0.00001 185 4YZ 0.00001 -0.00656 0.00000 0.00001 -0.00525 186 22 H 1S -0.08736 0.00002 0.10537 -0.19899 0.00008 187 2S -0.05855 0.00003 0.14870 -0.19918 0.00009 188 23 H 1S -0.08723 -0.00002 -0.00109 -0.02246 0.00000 189 2S -0.20517 -0.00015 0.09486 -0.00116 0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71283 0.72293 0.74094 1 1 C 1S -0.04389 0.04066 -0.02178 -0.00067 -0.02251 2 2S 0.18408 0.01596 -0.19133 0.03952 0.11331 3 2PX 0.42780 0.01923 -0.02952 -0.14881 -0.36928 4 2PY 0.24112 -0.19986 -0.18996 0.00900 0.10184 5 2PZ -0.16973 0.06717 0.12711 0.11318 0.23476 6 3S -0.68014 0.05629 -0.49777 0.33070 -0.36104 7 3PX -0.68453 -0.01971 -0.18008 0.43575 0.95750 8 3PY -0.61386 -0.00944 0.28712 -0.08000 -0.15866 9 3PZ 0.27653 -0.18076 -0.44500 -0.18001 -0.40942 10 4XX 0.01809 0.00021 -0.01717 -0.00206 0.00080 11 4YY -0.05571 0.03385 -0.03662 0.00922 -0.01787 12 4ZZ -0.00470 0.01634 -0.01255 0.00319 0.01677 13 4XY 0.00622 0.00961 0.05108 -0.03837 0.00902 14 4XZ -0.04063 0.04480 -0.05955 0.00281 -0.01298 15 4YZ 0.01271 0.00700 0.03755 -0.01356 0.00665 16 2 C 1S 0.01596 0.00040 0.01539 0.00177 -0.01016 17 2S -0.13193 0.19973 -0.31508 -0.15357 -0.06502 18 2PX 0.20706 -0.02790 0.22031 0.27955 0.33111 19 2PY -0.09175 0.22001 -0.38880 0.10205 0.03107 20 2PZ 0.16106 -0.02597 0.03757 -0.57863 -0.07814 21 3S 0.52175 -0.56591 0.75194 0.51783 -0.17651 22 3PX 0.05431 0.06076 -0.79417 -0.18684 -0.62175 23 3PY 0.31343 -0.59606 0.95255 -0.28799 -0.04450 24 3PZ -0.20151 0.12249 -0.14155 1.37130 0.13266 25 4XX -0.03422 0.01575 -0.00044 0.00463 0.00740 26 4YY 0.02155 0.01496 0.02482 -0.04487 0.00828 27 4ZZ 0.01794 -0.02117 -0.01898 0.02187 -0.03449 28 4XY -0.01044 -0.01118 0.00615 0.01328 0.01575 29 4XZ 0.03370 0.00779 0.01102 0.00163 -0.00899 30 4YZ -0.02063 -0.02493 -0.01127 0.01102 -0.00454 31 3 C 1S -0.01596 -0.00039 0.01539 0.00177 0.01017 32 2S 0.13199 -0.19974 -0.31505 -0.15351 0.06538 33 2PX -0.20699 0.02792 0.22054 0.27930 -0.33054 34 2PY -0.09177 0.22000 0.38881 -0.10198 0.03092 35 2PZ -0.16109 0.02605 0.03773 -0.57859 0.07895 36 3S -0.52201 0.56574 0.75140 0.51816 0.17585 37 3PX -0.05438 -0.06071 -0.79418 -0.18677 0.62051 38 3PY 0.31369 -0.59581 -0.95236 0.28764 -0.04435 39 3PZ 0.20162 -0.12252 -0.14161 1.37115 -0.13476 40 4XX 0.03423 -0.01574 -0.00043 0.00462 -0.00737 41 4YY -0.02155 -0.01495 0.02482 -0.04484 -0.00825 42 4ZZ -0.01795 0.02117 -0.01898 0.02189 0.03448 43 4XY -0.01044 -0.01117 -0.00612 -0.01329 0.01581 44 4XZ -0.03371 -0.00780 0.01103 0.00164 0.00905 45 4YZ -0.02063 -0.02493 0.01128 -0.01103 -0.00451 46 4 C 1S 0.04388 -0.04068 -0.02179 -0.00066 0.02247 47 2S -0.18412 -0.01602 -0.19127 0.03951 -0.11316 48 2PX -0.42790 -0.01925 -0.02954 -0.14849 0.36933 49 2PY 0.24122 -0.19977 0.19011 -0.00909 0.10213 50 2PZ 0.16983 -0.06716 0.12726 0.11295 -0.23442 51 3S 0.68024 -0.05600 -0.49763 0.33048 0.35983 52 3PX 0.68468 0.01980 -0.17958 0.43480 -0.95782 53 3PY -0.61407 -0.00952 -0.28695 0.07999 -0.15933 54 3PZ -0.27665 0.18084 -0.44486 -0.17989 0.40891 55 4XX -0.01811 -0.00021 -0.01720 -0.00203 -0.00083 56 4YY 0.05569 -0.03387 -0.03658 0.00919 0.01783 57 4ZZ 0.00472 -0.01634 -0.01255 0.00319 -0.01675 58 4XY 0.00625 0.00961 -0.05108 0.03838 0.00899 59 4XZ 0.04063 -0.04481 -0.05958 0.00282 0.01291 60 4YZ 0.01271 0.00702 -0.03756 0.01357 0.00661 61 5 H 1S -0.15107 0.17446 -0.03549 -0.04070 -0.03737 62 2S -0.04244 -0.24943 -0.17678 0.10221 0.11777 63 6 H 1S 0.15105 -0.17452 -0.03546 -0.04073 0.03706 64 2S 0.04250 0.24950 -0.17661 0.10202 -0.11771 65 7 C 1S 0.00159 0.01345 0.00636 -0.01662 -0.00627 66 2S -0.09432 -0.02712 -0.16151 -0.11923 -0.33759 67 2PX -0.29351 0.08910 0.01244 -0.09416 -0.31948 68 2PY -0.09445 -0.20687 0.16820 0.02570 -0.38109 69 2PZ 0.10986 0.05376 -0.22060 0.06937 -0.00957 70 3S 0.51557 0.34673 0.49811 0.50503 1.87008 71 3PX 0.68348 -0.25195 0.15922 0.02856 1.00566 72 3PY 0.32282 0.69173 -0.37794 -0.19787 1.04108 73 3PZ -0.05495 0.03165 0.45949 0.00722 0.60739 74 4XX -0.01614 -0.03511 0.03096 -0.02273 -0.01324 75 4YY 0.01973 0.03974 0.00459 -0.01106 0.05510 76 4ZZ 0.00311 0.00450 -0.03594 0.00305 -0.02734 77 4XY -0.00431 -0.00343 -0.03106 -0.02837 -0.01762 78 4XZ 0.00650 -0.00723 0.00862 -0.00055 0.00379 79 4YZ -0.00049 0.00722 0.00739 -0.00892 -0.00470 80 8 H 1S 0.02599 0.17396 0.04818 -0.06177 -0.07831 81 2S 0.06707 0.13579 0.01430 -0.06306 0.39527 82 9 C 1S -0.00160 -0.01345 0.00636 -0.01661 0.00627 83 2S 0.09425 0.02704 -0.16151 -0.11921 0.33762 84 2PX 0.29345 -0.08911 0.01228 -0.09396 0.31908 85 2PY -0.09449 -0.20689 -0.16809 -0.02575 -0.38106 86 2PZ -0.10987 -0.05386 -0.22052 0.06928 0.00957 87 3S -0.51523 -0.34661 0.49832 0.50483 -1.86993 88 3PX -0.68340 0.25202 0.15957 0.02805 -1.00509 89 3PY 0.32304 0.69181 0.37790 0.19775 1.04114 90 3PZ 0.05504 -0.03148 0.45956 0.00732 -0.60711 91 4XX 0.01615 0.03512 0.03097 -0.02274 0.01324 92 4YY -0.01973 -0.03974 0.00460 -0.01106 -0.05510 93 4ZZ -0.00312 -0.00451 -0.03594 0.00306 0.02737 94 4XY -0.00430 -0.00343 0.03107 0.02836 -0.01759 95 4XZ -0.00650 0.00722 0.00864 -0.00056 -0.00374 96 4YZ -0.00047 0.00722 -0.00738 0.00892 -0.00479 97 10 H 1S -0.02609 -0.17401 0.04815 -0.06167 0.07859 98 2S -0.06711 -0.13579 0.01429 -0.06300 -0.39551 99 11 H 1S -0.14274 -0.13516 0.05771 -0.09197 -0.02545 100 2S 0.00291 0.13455 0.31164 -0.05811 0.02084 101 12 H 1S 0.14272 0.13515 0.05765 -0.09197 0.02559 102 2S -0.00301 -0.13465 0.31162 -0.05812 -0.02094 103 13 C 1S -0.01275 -0.02764 0.00406 -0.02146 -0.00405 104 2S 0.06147 0.31582 -0.10743 0.11662 0.02068 105 2PX 0.07098 0.01413 -0.09415 -0.04720 0.06430 106 2PY -0.29713 -0.45348 -0.08288 0.29162 0.06660 107 2PZ 0.11987 -0.24329 -0.14121 -0.10988 -0.12051 108 3S -0.24958 -1.09497 0.30107 -0.91075 0.10662 109 3PX -0.11582 0.11575 0.30537 0.18959 -0.20500 110 3PY 0.62682 1.47124 0.38926 -0.66663 -0.24659 111 3PZ -0.33523 0.97889 0.40945 0.37643 0.37347 112 4XX 0.01801 0.00982 -0.02295 0.03434 -0.00571 113 4YY -0.02990 -0.03741 0.01019 -0.01433 0.00689 114 4ZZ 0.00502 0.02596 0.00647 -0.04538 -0.00187 115 4XY -0.00144 -0.00091 -0.01800 0.02752 0.00016 116 4XZ -0.00003 0.01833 -0.01212 -0.00582 0.00856 117 4YZ 0.00861 0.00199 0.06661 -0.00364 -0.00244 118 14 H 1S -0.02427 -0.14083 -0.07605 0.01291 -0.05499 119 2S -0.07957 -0.35720 -0.19627 -0.08559 0.07321 120 15 H 1S -0.02150 -0.19719 0.07252 -0.18920 0.00235 121 2S -0.05708 -0.36649 -0.28897 0.09130 -0.09132 122 16 C 1S 0.01275 0.02763 0.00405 -0.02146 0.00409 123 2S -0.06148 -0.31582 -0.10740 0.11659 -0.02067 124 2PX -0.07092 -0.01411 -0.09439 -0.04714 -0.06431 125 2PY -0.29714 -0.45360 0.08291 -0.29158 0.06696 126 2PZ -0.11987 0.24321 -0.14120 -0.10985 0.12094 127 3S 0.24958 1.09492 0.30100 -0.91072 -0.10547 128 3PX 0.11576 -0.11595 0.30602 0.18943 0.20490 129 3PY 0.62687 1.47159 -0.38959 0.66659 -0.24723 130 3PZ 0.33519 -0.97862 0.40934 0.37633 -0.37482 131 4XX -0.01801 -0.00983 -0.02297 0.03435 0.00569 132 4YY 0.02989 0.03740 0.01021 -0.01434 -0.00686 133 4ZZ -0.00502 -0.02595 0.00646 -0.04539 0.00194 134 4XY -0.00144 -0.00093 0.01800 -0.02752 0.00018 135 4XZ 0.00004 -0.01834 -0.01213 -0.00582 -0.00854 136 4YZ 0.00863 0.00203 -0.06661 0.00366 -0.00235 137 17 H 1S 0.02429 0.14090 -0.07618 0.01304 0.05517 138 2S 0.07963 0.35714 -0.19645 -0.08553 -0.07302 139 18 H 1S 0.02150 0.19711 0.07257 -0.18932 -0.00221 140 2S 0.05714 0.36659 -0.28896 0.09139 0.09175 141 19 O 1S -0.00051 0.00501 0.00675 0.00640 -0.00806 142 2S -0.03360 -0.00152 -0.02270 0.00864 -0.04026 143 2PX 0.05318 -0.09551 -0.18949 -0.02532 0.09257 144 2PY 0.02597 -0.10270 -0.10304 -0.06963 0.07018 145 2PZ -0.00894 0.10320 0.08253 0.01065 -0.05270 146 3S 0.25037 -0.25318 -0.28664 -0.18790 0.61517 147 3PX -0.04271 0.08568 0.22136 0.10739 -0.24788 148 3PY -0.05040 0.05919 0.07820 0.06088 -0.16545 149 3PZ -0.06207 -0.02943 0.03332 0.01419 -0.09692 150 4XX -0.00803 -0.02371 -0.04354 0.00605 -0.00330 151 4YY -0.00430 0.01188 -0.00046 -0.00066 0.00725 152 4ZZ -0.00240 -0.00409 0.00702 0.00569 -0.02206 153 4XY 0.00575 0.00622 -0.00989 -0.00274 0.02695 154 4XZ 0.01986 -0.01618 -0.02284 -0.00368 0.03064 155 4YZ 0.02322 0.00583 -0.00951 -0.01710 0.04016 156 20 O 1S 0.00051 -0.00501 0.00675 0.00640 0.00806 157 2S 0.03357 0.00149 -0.02278 0.00867 0.04018 158 2PX -0.05319 0.09552 -0.18941 -0.02541 -0.09276 159 2PY 0.02605 -0.10264 0.10301 0.06967 0.07014 160 2PZ 0.00894 -0.10324 0.08248 0.01076 0.05266 161 3S -0.25046 0.25314 -0.28631 -0.18818 -0.61529 162 3PX 0.04279 -0.08566 0.22124 0.10752 0.24809 163 3PY -0.05044 0.05915 -0.07818 -0.06093 -0.16549 164 3PZ 0.06209 0.02944 0.03329 0.01419 0.09699 165 4XX 0.00801 0.02369 -0.04357 0.00605 0.00325 166 4YY 0.00428 -0.01189 -0.00048 -0.00066 -0.00727 167 4ZZ 0.00240 0.00408 0.00700 0.00571 0.02204 168 4XY 0.00576 0.00622 0.00990 0.00274 0.02693 169 4XZ -0.01986 0.01617 -0.02284 -0.00369 -0.03068 170 4YZ 0.02323 0.00583 0.00949 0.01711 0.04015 171 21 C 1S 0.00000 0.00000 -0.00782 -0.00063 -0.00001 172 2S -0.00001 -0.00007 -0.02790 0.03201 -0.00015 173 2PX 0.00001 0.00004 -0.14207 0.04270 0.00002 174 2PY -0.00691 -0.11716 -0.00005 0.00002 0.00317 175 2PZ -0.00001 -0.00007 0.19919 -0.00973 0.00000 176 3S 0.00004 0.00011 0.07487 -0.03195 0.00031 177 3PX 0.00000 -0.00006 0.55976 -0.11930 0.00012 178 3PY 0.02812 0.23169 0.00007 -0.00002 0.09580 179 3PZ 0.00006 0.00014 -0.30153 0.09418 0.00018 180 4XX 0.00000 0.00000 -0.01674 0.00899 -0.00001 181 4YY 0.00001 0.00000 0.00981 0.02204 -0.00003 182 4ZZ -0.00001 -0.00001 0.00295 -0.01697 0.00000 183 4XY 0.01310 -0.01828 -0.00001 0.00001 0.02575 184 4XZ 0.00001 0.00000 0.03375 0.01119 0.00002 185 4YZ 0.00173 -0.01544 0.00000 0.00001 0.01047 186 22 H 1S -0.00004 0.00000 -0.08964 -0.09417 -0.00009 187 2S -0.00002 -0.00008 0.25217 0.00826 -0.00014 188 23 H 1S -0.00002 0.00000 -0.21829 -0.02977 -0.00010 189 2S 0.00000 0.00001 -0.28161 0.08682 -0.00010 86 87 88 89 90 V V V V V Eigenvalues -- 0.75190 0.77536 0.79575 0.79877 0.81070 1 1 C 1S 0.02613 0.00435 0.01006 0.00283 0.00894 2 2S -0.18306 -0.00525 0.02144 0.10202 -0.01144 3 2PX 0.00021 -0.01299 0.15212 0.00884 0.07108 4 2PY 0.17763 0.09365 0.07392 0.41301 0.05480 5 2PZ -0.20890 -0.05863 -0.01443 -0.05192 0.00637 6 3S 0.63213 0.79568 -0.00417 -1.19663 0.04478 7 3PX 0.02078 0.23354 -0.20452 -0.73920 -0.09415 8 3PY -0.45097 -0.33664 -0.08802 -0.93624 -0.05498 9 3PZ 0.28684 0.28225 -0.06381 -0.46148 -0.08840 10 4XX 0.01614 0.00729 0.01225 0.02296 -0.00284 11 4YY 0.00608 0.01566 -0.00025 -0.05607 -0.00167 12 4ZZ -0.01692 -0.00735 -0.00272 0.02454 0.01069 13 4XY 0.00135 -0.03611 0.02546 -0.00660 0.01306 14 4XZ 0.03202 0.01440 0.02364 0.01564 0.01707 15 4YZ -0.01577 -0.05232 0.02052 -0.01729 0.01244 16 2 C 1S -0.00366 0.00522 -0.00440 -0.01244 -0.00369 17 2S -0.17623 0.08618 0.11661 0.14785 -0.00304 18 2PX -0.41615 -0.21897 0.10507 -0.33522 0.05447 19 2PY -0.22942 0.15287 0.07244 -0.01550 0.06705 20 2PZ -0.27866 -0.08721 -0.02460 0.12333 -0.05984 21 3S 0.19720 -0.49497 0.00074 0.06458 0.16031 22 3PX 0.69188 0.69078 -0.20497 0.06803 -0.08306 23 3PY 0.47338 -0.59515 0.02666 0.41690 -0.08742 24 3PZ 0.77567 0.49055 0.10621 -0.62786 0.13229 25 4XX -0.02386 0.01243 -0.01284 0.01379 0.00265 26 4YY -0.00046 -0.00933 0.02459 0.03469 0.00565 27 4ZZ -0.00091 -0.00541 -0.00009 -0.03136 -0.01210 28 4XY 0.03317 0.02528 -0.01054 0.02774 0.00230 29 4XZ -0.03610 0.00903 0.00062 0.01366 0.00640 30 4YZ 0.01606 0.00937 -0.00111 0.00123 -0.00262 31 3 C 1S -0.00365 0.00521 -0.00442 0.01244 -0.00370 32 2S -0.17607 0.08615 0.11676 -0.14765 -0.00288 33 2PX -0.41656 -0.21916 0.10483 0.33541 0.05439 34 2PY 0.22956 -0.15285 -0.07232 -0.01594 -0.06696 35 2PZ -0.27852 -0.08739 -0.02441 -0.12357 -0.05954 36 3S 0.19699 -0.49456 0.00108 -0.06480 0.15996 37 3PX 0.69291 0.69075 -0.20498 -0.06781 -0.08289 38 3PY -0.47345 0.59497 -0.02757 0.41774 0.08691 39 3PZ 0.77548 0.49098 0.10552 0.62914 0.13108 40 4XX -0.02388 0.01241 -0.01283 -0.01375 0.00265 41 4YY -0.00047 -0.00933 0.02461 -0.03471 0.00565 42 4ZZ -0.00085 -0.00541 -0.00010 0.03136 -0.01209 43 4XY -0.03312 -0.02532 0.01054 0.02774 -0.00226 44 4XZ -0.03611 0.00902 0.00064 -0.01365 0.00640 45 4YZ -0.01606 -0.00938 0.00112 0.00120 0.00264 46 4 C 1S 0.02618 0.00436 0.01007 -0.00283 0.00896 47 2S -0.18332 -0.00527 0.02154 -0.10189 -0.01146 48 2PX 0.00069 -0.01308 0.15217 -0.00866 0.07124 49 2PY -0.17732 -0.09390 -0.07421 0.41291 -0.05470 50 2PZ -0.20926 -0.05868 -0.01446 0.05199 0.00635 51 3S 0.63322 0.79554 -0.00560 1.19745 0.04427 52 3PX 0.01966 0.23345 -0.20543 0.73932 -0.09501 53 3PY 0.45051 0.33685 0.08889 -0.93608 0.05490 54 3PZ 0.28772 0.28198 -0.06436 0.46144 -0.08843 55 4XX 0.01613 0.00732 0.01225 -0.02296 -0.00286 56 4YY 0.00612 0.01560 -0.00028 0.05609 -0.00165 57 4ZZ -0.01695 -0.00734 -0.00271 -0.02453 0.01068 58 4XY -0.00134 0.03612 -0.02546 -0.00655 -0.01307 59 4XZ 0.03204 0.01443 0.02363 -0.01563 0.01706 60 4YZ 0.01578 0.05234 -0.02052 -0.01722 -0.01246 61 5 H 1S 0.18821 -0.11643 0.15096 -0.07368 0.09839 62 2S -0.12490 0.15321 -0.24590 -0.49965 -0.18162 63 6 H 1S 0.18830 -0.11648 0.15090 0.07357 0.09841 64 2S -0.12499 0.15301 -0.24641 0.49974 -0.18182 65 7 C 1S 0.00558 0.01482 0.00121 0.00873 -0.00525 66 2S -0.00688 -0.01729 0.27403 -0.08442 0.14414 67 2PX 0.28068 0.13334 0.14402 0.02135 0.03754 68 2PY 0.05666 -0.10274 0.08570 -0.32555 -0.01261 69 2PZ -0.11528 -0.16827 0.21080 -0.30740 0.05116 70 3S -0.20844 -0.44526 -0.11613 0.86630 -0.18020 71 3PX -0.32939 -0.19910 -0.32653 0.36666 -0.11974 72 3PY -0.05232 0.51322 -0.27771 1.44326 0.02895 73 3PZ -0.00294 0.29689 -0.38720 0.97819 -0.01374 74 4XX 0.00317 0.00246 -0.01605 -0.01522 0.01445 75 4YY 0.00808 -0.02457 0.04107 0.05819 0.01678 76 4ZZ -0.02589 0.03922 -0.00116 -0.00833 -0.02625 77 4XY 0.01243 0.03730 -0.04759 -0.00417 -0.00167 78 4XZ -0.03422 0.04486 0.02651 -0.01004 0.01018 79 4YZ -0.04436 0.01523 -0.05743 -0.00395 -0.01675 80 8 H 1S -0.17340 0.27526 -0.17698 -0.01101 -0.05881 81 2S 0.20624 0.17693 -0.06835 0.86371 0.13332 82 9 C 1S 0.00559 0.01483 0.00122 -0.00874 -0.00525 83 2S -0.00622 -0.01734 0.27396 0.08453 0.14422 84 2PX 0.28117 0.13346 0.14398 -0.02134 0.03745 85 2PY -0.05742 0.10271 -0.08545 -0.32561 0.01267 86 2PZ -0.11516 -0.16835 0.21061 0.30758 0.05136 87 3S -0.21212 -0.44550 -0.11540 -0.86625 -0.18045 88 3PX -0.33115 -0.19950 -0.32610 -0.36694 -0.11957 89 3PY 0.05467 -0.51311 0.27665 1.44348 -0.02894 90 3PZ -0.00438 0.29683 -0.38654 -0.97828 -0.01444 91 4XX 0.00320 0.00244 -0.01605 0.01517 0.01446 92 4YY 0.00794 -0.02458 0.04110 -0.05818 0.01678 93 4ZZ -0.02583 0.03922 -0.00115 0.00838 -0.02626 94 4XY -0.01246 -0.03731 0.04759 -0.00416 0.00166 95 4XZ -0.03422 0.04484 0.02651 0.01007 0.01018 96 4YZ 0.04436 -0.01525 0.05744 -0.00393 0.01677 97 10 H 1S -0.17328 0.27530 -0.17702 0.01099 -0.05885 98 2S 0.20526 0.17687 -0.06771 -0.86384 0.13308 99 11 H 1S -0.07065 -0.02067 0.08793 0.06264 0.03390 100 2S 0.19746 -0.22027 -0.03803 -0.13059 -0.09549 101 12 H 1S -0.07056 -0.02057 0.08798 -0.06258 0.03391 102 2S 0.19745 -0.22026 -0.03842 0.13015 -0.09575 103 13 C 1S -0.01432 -0.00145 0.01023 -0.00337 0.00160 104 2S -0.07855 -0.05343 0.08785 0.05474 0.13050 105 2PX 0.00165 0.01241 -0.00135 0.02159 0.23557 106 2PY 0.08169 0.14044 -0.03161 0.15131 0.02867 107 2PZ -0.19756 -0.00084 0.01151 -0.04062 -0.00144 108 3S -0.21573 -0.31072 -0.24863 0.06153 -0.33460 109 3PX 0.06471 -0.22122 0.12710 -0.26930 -0.25732 110 3PY -0.03294 -0.42756 -0.07768 -0.90985 -0.14196 111 3PZ 0.71013 0.01481 -0.13309 0.16198 -0.05245 112 4XX -0.00971 0.01233 0.01484 0.03260 -0.00052 113 4YY -0.00113 -0.03900 -0.00646 0.01821 0.00514 114 4ZZ -0.02406 0.00855 0.01128 -0.04476 0.01805 115 4XY -0.00158 0.01421 -0.05778 0.01103 -0.06492 116 4XZ -0.01087 -0.03288 -0.02163 0.05816 -0.03925 117 4YZ 0.06527 -0.02028 0.01702 -0.00415 0.01556 118 14 H 1S -0.13399 -0.00811 -0.02916 0.24525 -0.17435 119 2S -0.19834 0.24899 0.11665 0.14629 0.40916 120 15 H 1S -0.04973 0.00843 0.28241 -0.21539 0.26227 121 2S -0.31914 -0.06016 -0.05699 0.23127 -0.26260 122 16 C 1S -0.01431 -0.00144 0.01022 0.00339 0.00160 123 2S -0.07858 -0.05346 0.08787 -0.05454 0.13042 124 2PX 0.00133 0.01257 -0.00138 -0.02169 0.23526 125 2PY -0.08156 -0.14039 0.03144 0.15118 -0.02892 126 2PZ -0.19745 -0.00081 0.01143 0.04071 -0.00166 127 3S -0.21603 -0.31072 -0.24824 -0.06273 -0.33421 128 3PX 0.06576 -0.22186 0.12694 0.26952 -0.25627 129 3PY 0.03222 0.42746 0.07871 -0.90896 0.14319 130 3PZ 0.70970 0.01476 -0.13313 -0.16241 -0.05174 131 4XX -0.00971 0.01234 0.01485 -0.03257 -0.00055 132 4YY -0.00112 -0.03901 -0.00643 -0.01825 0.00517 133 4ZZ -0.02407 0.00856 0.01125 0.04478 0.01804 134 4XY 0.00157 -0.01420 0.05778 0.01106 0.06492 135 4XZ -0.01091 -0.03285 -0.02158 -0.05818 -0.03925 136 4YZ -0.06528 0.02028 -0.01703 -0.00414 -0.01558 137 17 H 1S -0.13396 -0.00797 -0.02898 -0.24511 -0.17434 138 2S -0.19869 0.24927 0.11675 -0.14613 0.40871 139 18 H 1S -0.04965 0.00836 0.28227 0.21569 0.26226 140 2S -0.31904 -0.06021 -0.05675 -0.23107 -0.26234 141 19 O 1S -0.00229 -0.00474 0.01091 0.00258 0.00368 142 2S 0.03324 -0.20397 -0.12853 0.00826 -0.03430 143 2PX 0.11630 -0.16464 -0.11467 -0.09445 0.05636 144 2PY -0.05485 0.07720 -0.16280 -0.01585 -0.03946 145 2PZ 0.04610 -0.10421 -0.05933 0.13492 -0.09402 146 3S 0.08801 0.47815 0.21396 0.13084 0.07254 147 3PX -0.14097 -0.04401 0.13156 0.04624 -0.14498 148 3PY 0.01044 -0.00154 0.14893 -0.08605 0.04980 149 3PZ -0.08626 0.10599 0.00526 -0.07978 0.17225 150 4XX 0.02037 -0.04573 0.02146 0.00031 -0.03050 151 4YY -0.00069 -0.05649 -0.09104 0.03289 -0.02238 152 4ZZ 0.01122 -0.08586 -0.03369 -0.01161 0.03292 153 4XY -0.01723 0.00915 -0.03645 0.03031 0.03031 154 4XZ 0.02295 -0.01174 0.05256 0.01334 0.01924 155 4YZ 0.00366 0.03770 -0.00778 0.00412 -0.03298 156 20 O 1S -0.00228 -0.00474 0.01091 -0.00258 0.00368 157 2S 0.03336 -0.20390 -0.12857 -0.00835 -0.03437 158 2PX 0.11614 -0.16474 -0.11469 0.09438 0.05642 159 2PY 0.05492 -0.07720 0.16284 -0.01579 0.03953 160 2PZ 0.04619 -0.10414 -0.05926 -0.13502 -0.09410 161 3S 0.08682 0.47788 0.21418 -0.13056 0.07250 162 3PX -0.14054 -0.04388 0.13156 -0.04622 -0.14493 163 3PY -0.01071 0.00149 -0.14888 -0.08608 -0.04990 164 3PZ -0.08610 0.10599 0.00520 0.07982 0.17227 165 4XX 0.02039 -0.04571 0.02145 -0.00027 -0.03052 166 4YY -0.00070 -0.05646 -0.09103 -0.03295 -0.02240 167 4ZZ 0.01128 -0.08585 -0.03372 0.01156 0.03291 168 4XY 0.01728 -0.00915 0.03643 0.03034 -0.03030 169 4XZ 0.02290 -0.01173 0.05257 -0.01331 0.01921 170 4YZ -0.00359 -0.03769 0.00776 0.00411 0.03297 171 21 C 1S 0.01847 -0.04869 -0.04324 -0.00002 -0.00670 172 2S 0.14076 -0.18598 0.30345 0.00010 0.07997 173 2PX -0.00285 -0.23805 0.30668 0.00009 -0.52062 174 2PY 0.00001 -0.00003 0.00002 -0.03512 -0.00007 175 2PZ -0.03256 0.29843 -0.13168 -0.00002 0.54426 176 3S -0.29020 0.54541 -0.33286 -0.00012 -0.08086 177 3PX -0.17799 1.11622 -0.90202 -0.00017 0.97917 178 3PY 0.00008 0.00007 -0.00001 0.07326 0.00016 179 3PZ -0.18597 -0.59062 0.07573 0.00000 -1.15805 180 4XX -0.00501 -0.09613 -0.12721 -0.00006 0.12259 181 4YY 0.04204 -0.04462 0.11339 0.00003 0.02794 182 4ZZ 0.01958 0.04284 0.01557 0.00002 -0.14223 183 4XY 0.00002 0.00000 0.00000 0.00190 0.00000 184 4XZ -0.01850 0.03494 -0.02840 0.00000 -0.01311 185 4YZ 0.00001 -0.00001 0.00001 -0.00208 0.00003 186 22 H 1S 0.17108 -0.08991 -0.07305 -0.00001 -0.56975 187 2S 0.10706 0.21416 -0.18097 -0.00007 1.38331 188 23 H 1S 0.10126 -0.57519 -0.60241 -0.00029 0.47705 189 2S 0.15666 -0.46906 1.17484 0.00038 -1.23495 91 92 93 94 95 V V V V V Eigenvalues -- 0.82847 0.84210 0.85443 0.86451 0.88061 1 1 C 1S -0.01251 0.00742 -0.02295 0.00879 -0.01514 2 2S 0.12983 -0.05233 0.05660 -0.18444 0.32580 3 2PX -0.04678 -0.08931 -0.20734 0.12074 -0.21631 4 2PY 0.15767 -0.05218 -0.41076 -0.00772 -0.21222 5 2PZ 0.15125 -0.08414 -0.50878 0.14712 -0.32007 6 3S -0.51796 -0.45119 1.39794 0.44321 -0.68938 7 3PX 0.14536 0.06100 1.00490 -0.16215 0.50435 8 3PY -0.33222 0.38299 1.91069 -0.43864 0.43499 9 3PZ -0.87727 0.24478 1.78137 -0.55185 0.66200 10 4XX 0.01216 0.01699 -0.00080 -0.01958 0.00475 11 4YY -0.01565 -0.02275 0.07392 -0.00895 0.02093 12 4ZZ -0.00369 -0.00331 -0.02506 -0.00453 0.02015 13 4XY -0.00727 -0.01077 -0.02289 0.00062 -0.06038 14 4XZ -0.01642 0.01266 -0.02858 -0.00399 -0.02717 15 4YZ -0.01607 0.04151 -0.02384 0.00128 -0.04449 16 2 C 1S 0.00196 0.00720 -0.00750 0.00083 0.00289 17 2S -0.10215 0.10685 0.08911 -0.16351 0.10430 18 2PX 0.12921 -0.06503 -0.00977 0.08901 0.07352 19 2PY -0.17533 -0.05041 -0.00847 -0.09112 0.05717 20 2PZ -0.30212 0.03907 0.01406 -0.21696 -0.02462 21 3S 1.31968 -0.35472 -0.73750 0.80304 -0.42231 22 3PX -0.67052 -0.13434 0.15277 0.31720 0.01985 23 3PY 0.64968 0.02381 -0.58103 0.31146 -0.33000 24 3PZ 1.45870 -0.65455 -0.10361 0.98683 -0.13517 25 4XX 0.02345 -0.03785 0.02422 0.01863 -0.00869 26 4YY -0.02318 0.00517 -0.06660 -0.02640 0.01659 27 4ZZ 0.02703 0.05430 0.03689 -0.00012 -0.00774 28 4XY 0.02866 -0.01254 0.03633 0.01202 0.01122 29 4XZ 0.02592 -0.01191 -0.00299 0.00972 0.01889 30 4YZ 0.00490 -0.00140 0.02488 -0.01346 0.01345 31 3 C 1S -0.00195 0.00721 0.00749 -0.00085 0.00291 32 2S 0.10205 0.10684 -0.08920 0.16353 0.10397 33 2PX -0.12937 -0.06492 0.00979 -0.08899 0.07347 34 2PY -0.17577 0.05019 -0.00851 -0.09079 -0.05758 35 2PZ 0.30205 0.03932 -0.01405 0.21700 -0.02446 36 3S -1.31989 -0.35549 0.73770 -0.80235 -0.42143 37 3PX 0.67156 -0.13431 -0.15287 -0.31724 0.01964 38 3PY 0.65128 -0.02286 -0.58087 0.31023 0.33093 39 3PZ -1.45821 -0.65559 0.10351 -0.98673 -0.13570 40 4XX -0.02344 -0.03789 -0.02421 -0.01859 -0.00875 41 4YY 0.02315 0.00521 0.06658 0.02637 0.01668 42 4ZZ -0.02705 0.05429 -0.03688 0.00014 -0.00779 43 4XY 0.02866 0.01259 0.03636 0.01204 -0.01120 44 4XZ -0.02592 -0.01194 0.00299 -0.00971 0.01887 45 4YZ 0.00489 0.00139 0.02490 -0.01340 -0.01345 46 4 C 1S 0.01250 0.00742 0.02295 -0.00877 -0.01514 47 2S -0.12975 -0.05238 -0.05664 0.18455 0.32579 48 2PX 0.04666 -0.08926 0.20726 -0.12043 -0.21613 49 2PY 0.15776 0.05242 -0.41086 -0.00786 0.21227 50 2PZ -0.15136 -0.08415 0.50876 -0.14671 -0.31992 51 3S 0.51866 -0.45068 -1.39790 -0.44339 -0.68947 52 3PX -0.14474 0.06102 -1.00456 0.16116 0.50379 53 3PY -0.33237 -0.38370 1.91108 -0.43822 -0.43529 54 3PZ 0.87787 0.24529 -1.78118 0.55079 0.66165 55 4XX -0.01216 0.01699 0.00078 0.01959 0.00477 56 4YY 0.01566 -0.02272 -0.07392 0.00899 0.02089 57 4ZZ 0.00371 -0.00332 0.02506 0.00448 0.02016 58 4XY -0.00720 0.01074 -0.02290 0.00055 0.06036 59 4XZ 0.01640 0.01266 0.02857 0.00402 -0.02713 60 4YZ -0.01601 -0.04154 -0.02387 0.00123 0.04447 61 5 H 1S -0.02212 0.18739 -0.33068 0.12670 -0.30980 62 2S -0.20961 0.14411 1.68734 -0.55078 1.02915 63 6 H 1S 0.02184 0.18742 0.33067 -0.12645 -0.30970 64 2S 0.21033 0.14440 -1.68737 0.54970 1.02876 65 7 C 1S -0.00555 0.01307 -0.00609 -0.01816 -0.01109 66 2S 0.01055 -0.08952 0.07036 0.16392 0.50879 67 2PX 0.16009 0.04957 -0.02524 -0.00040 -0.05712 68 2PY 0.21291 0.00310 -0.25658 -0.16924 -0.25838 69 2PZ -0.22363 0.06584 -0.29152 -0.28239 -0.26210 70 3S -0.49654 0.22644 0.51344 0.15078 -1.11495 71 3PX -0.46905 -0.01272 0.26983 0.03934 0.20856 72 3PY -0.67143 -0.03861 1.14465 0.74905 0.63938 73 3PZ 0.70238 -0.10973 1.05203 0.96429 0.66017 74 4XX -0.00822 0.04417 0.01359 0.03291 0.03619 75 4YY -0.03562 -0.02123 0.04281 0.02818 0.02243 76 4ZZ 0.02531 0.01329 -0.01394 -0.03297 0.01204 77 4XY -0.00248 -0.00437 -0.00559 -0.00750 -0.06120 78 4XZ 0.00361 0.06526 -0.00796 -0.00125 -0.00483 79 4YZ 0.01167 0.03942 -0.01747 -0.02245 -0.06392 80 8 H 1S 0.08098 0.10598 -0.17413 -0.29657 -0.25871 81 2S 0.10131 -0.29729 1.03406 1.01037 1.13614 82 9 C 1S 0.00555 0.01307 0.00609 0.01816 -0.01109 83 2S -0.01075 -0.08962 -0.07051 -0.16377 0.50876 84 2PX -0.16019 0.04947 0.02514 0.00045 -0.05708 85 2PY 0.21289 -0.00315 -0.25667 -0.16925 0.25839 86 2PZ 0.22360 0.06614 0.29155 0.28223 -0.26220 87 3S 0.49646 0.22667 -0.51307 -0.15124 -1.11509 88 3PX 0.46920 -0.01251 -0.26968 -0.03934 0.20846 89 3PY -0.67153 0.03886 1.14500 0.74909 -0.63945 90 3PZ -0.70253 -0.11057 -1.05194 -0.96398 0.66039 91 4XX 0.00818 0.04416 -0.01360 -0.03290 0.03619 92 4YY 0.03559 -0.02122 -0.04282 -0.02816 0.02240 93 4ZZ -0.02528 0.01327 0.01393 0.03295 0.01206 94 4XY -0.00255 0.00436 -0.00559 -0.00749 0.06119 95 4XZ -0.00362 0.06527 0.00795 0.00120 -0.00482 96 4YZ 0.01168 -0.03943 -0.01751 -0.02243 0.06393 97 10 H 1S -0.08085 0.10606 0.17417 0.29642 -0.25875 98 2S -0.10141 -0.29790 -1.03430 -1.00996 1.13631 99 11 H 1S 0.12861 -0.00643 0.09359 0.03778 0.09084 100 2S -0.41210 0.07179 -0.04038 -0.16066 -0.21966 101 12 H 1S -0.12852 -0.00664 -0.09361 -0.03802 0.09049 102 2S 0.41124 0.07239 0.04024 0.16166 -0.21852 103 13 C 1S 0.00423 -0.02741 -0.01106 -0.00277 0.00149 104 2S -0.03671 0.15833 0.09054 0.01930 -0.21361 105 2PX 0.44411 0.14798 0.10359 -0.52815 0.14481 106 2PY -0.27027 0.00843 -0.08191 -0.16914 -0.08287 107 2PZ 0.19328 -0.03833 0.05200 0.28770 -0.07691 108 3S 0.28400 0.53428 -0.55443 0.23671 0.68707 109 3PX -1.76145 -0.16813 -0.19829 1.46097 -0.23009 110 3PY 1.12559 0.41226 0.23539 0.90720 0.27319 111 3PZ -1.14768 0.00223 -0.22339 -1.25976 0.15468 112 4XX 0.01211 -0.05665 -0.00739 0.00071 -0.03145 113 4YY -0.02302 0.07265 -0.00058 -0.01251 -0.01318 114 4ZZ 0.01968 0.00385 -0.00271 0.01608 0.02266 115 4XY -0.00127 -0.00800 -0.00340 0.01746 -0.00912 116 4XZ 0.03416 0.05677 -0.02079 0.05665 0.00050 117 4YZ -0.00517 -0.03143 0.00385 -0.00883 0.02761 118 14 H 1S 0.04828 -0.26714 -0.07576 0.13757 -0.10320 119 2S 0.75540 -0.00803 0.29971 -0.96012 0.01217 120 15 H 1S 0.04175 -0.34995 0.07776 -0.18911 0.05099 121 2S -0.37832 0.12341 -0.04879 1.11170 -0.40934 122 16 C 1S -0.00423 -0.02741 0.01106 0.00279 0.00149 123 2S 0.03653 0.15839 -0.09061 -0.01918 -0.21353 124 2PX -0.44438 0.14807 -0.10356 0.52777 0.14531 125 2PY -0.27029 -0.00858 -0.08190 -0.16906 0.08275 126 2PZ -0.19325 -0.03856 -0.05201 -0.28772 -0.07698 127 3S -0.28384 0.53376 0.55455 -0.23754 0.68669 128 3PX 1.76179 -0.16799 0.19822 -1.46037 -0.23126 129 3PY 1.12574 -0.41170 0.23538 0.90699 -0.27262 130 3PZ 1.14753 0.00327 0.22339 1.26022 0.15498 131 4XX -0.01209 -0.05664 0.00740 -0.00067 -0.03147 132 4YY 0.02297 0.07265 0.00057 0.01253 -0.01315 133 4ZZ -0.01968 0.00383 0.00270 -0.01611 0.02265 134 4XY -0.00130 0.00799 -0.00340 0.01741 0.00914 135 4XZ -0.03415 0.05672 0.02078 -0.05666 0.00046 136 4YZ -0.00513 0.03144 0.00385 -0.00880 -0.02760 137 17 H 1S -0.04814 -0.26725 0.07574 -0.13720 -0.10346 138 2S -0.75565 -0.00805 -0.29966 0.95983 0.01330 139 18 H 1S -0.04179 -0.34978 -0.07771 0.18900 0.05124 140 2S 0.37848 0.12299 0.04868 -1.11120 -0.41001 141 19 O 1S -0.00237 0.00789 -0.00258 -0.00554 0.01245 142 2S 0.06282 -0.25676 -0.07321 -0.04116 0.02687 143 2PX -0.06071 -0.11466 0.02358 0.03453 -0.04241 144 2PY 0.04026 -0.16493 -0.01467 0.06051 -0.12140 145 2PZ 0.06628 -0.17192 -0.01511 -0.05704 0.02557 146 3S -0.00301 0.07248 0.34703 0.21154 -0.26354 147 3PX -0.04197 0.21802 -0.09158 -0.12902 0.10918 148 3PY -0.00248 0.33379 -0.07976 -0.14774 0.35091 149 3PZ 0.01073 0.08134 0.06611 0.10989 -0.06773 150 4XX 0.02116 -0.09696 -0.02555 0.00555 0.02677 151 4YY 0.00194 -0.08518 -0.00191 -0.01516 -0.03009 152 4ZZ 0.02917 -0.06049 -0.03116 -0.02669 0.02920 153 4XY -0.00182 0.04626 0.02085 0.02517 -0.00424 154 4XZ 0.01733 -0.02515 -0.00442 -0.02153 0.01474 155 4YZ -0.00593 0.01657 0.00430 -0.00001 -0.01255 156 20 O 1S 0.00235 0.00789 0.00258 0.00554 0.01245 157 2S -0.06273 -0.25677 0.07327 0.04128 0.02688 158 2PX 0.06074 -0.11463 -0.02358 -0.03452 -0.04235 159 2PY 0.04002 0.16501 -0.01476 0.06038 0.12141 160 2PZ -0.06620 -0.17191 0.01515 0.05713 0.02552 161 3S 0.00320 0.07240 -0.34711 -0.21156 -0.26347 162 3PX 0.04186 0.21805 0.09164 0.12893 0.10915 163 3PY -0.00212 -0.33390 -0.07960 -0.14752 -0.35094 164 3PZ -0.01083 0.08119 -0.06615 -0.10995 -0.06768 165 4XX -0.02110 -0.09697 0.02556 -0.00551 0.02676 166 4YY -0.00187 -0.08517 0.00194 0.01519 -0.03008 167 4ZZ -0.02921 -0.06050 0.03117 0.02675 0.02922 168 4XY -0.00178 -0.04624 0.02086 0.02518 0.00423 169 4XZ -0.01735 -0.02516 0.00442 0.02156 0.01475 170 4YZ -0.00597 -0.01658 0.00429 0.00000 0.01254 171 21 C 1S 0.00000 -0.03048 0.00000 0.00000 0.01446 172 2S 0.00008 -0.59696 0.00008 0.00015 -0.09428 173 2PX 0.00014 0.17553 0.00008 -0.00009 -0.01063 174 2PY 0.01728 0.00002 0.01735 -0.05022 -0.00003 175 2PZ -0.00010 -0.18826 -0.00003 0.00012 -0.08004 176 3S -0.00026 1.37951 -0.00023 -0.00035 0.36066 177 3PX -0.00003 -0.66900 -0.00013 0.00030 -0.14471 178 3PY -0.02807 -0.00007 -0.07675 0.08531 0.00012 179 3PZ 0.00035 0.38131 0.00016 -0.00025 -0.06930 180 4XX -0.00006 0.03392 0.00000 -0.00001 0.00607 181 4YY -0.00003 -0.03074 0.00000 0.00001 0.02721 182 4ZZ 0.00008 -0.08757 0.00001 0.00000 -0.00012 183 4XY -0.00196 0.00000 -0.00514 0.02282 0.00002 184 4XZ 0.00002 0.00033 0.00001 0.00000 -0.04135 185 4YZ 0.01319 0.00001 0.00650 0.01569 0.00000 186 22 H 1S 0.00021 -0.26628 0.00000 -0.00003 0.15205 187 2S -0.00041 -0.39470 -0.00008 0.00030 -0.15718 188 23 H 1S -0.00025 0.03566 -0.00004 -0.00003 0.07713 189 2S 0.00039 -0.04206 0.00020 -0.00010 -0.07121 96 97 98 99 100 V V V V V Eigenvalues -- 0.88445 0.88520 0.88709 0.89806 0.91385 1 1 C 1S -0.01243 -0.00132 0.00701 -0.00839 -0.00500 2 2S -0.10205 0.10101 -0.11905 0.22252 -0.10235 3 2PX -0.22316 0.18307 0.33424 -0.08950 0.06201 4 2PY -0.10497 -0.11050 -0.16615 -0.19095 0.06338 5 2PZ -0.26046 0.19918 0.27831 -0.25474 -0.00498 6 3S 0.12327 -1.06132 0.04455 -0.90054 0.46155 7 3PX 0.60368 -1.29197 -1.38392 0.31144 0.05056 8 3PY 0.27036 0.62310 1.08548 0.73569 -0.14613 9 3PZ 0.65581 -1.22357 -1.13700 0.67312 0.08966 10 4XX -0.00047 -0.02077 -0.02334 0.04776 0.01914 11 4YY -0.02602 0.02100 0.01023 -0.00917 -0.01481 12 4ZZ 0.02287 -0.02049 -0.01906 -0.00778 -0.02187 13 4XY -0.03467 -0.00843 0.03019 -0.00219 0.02178 14 4XZ -0.02733 -0.03872 -0.00110 -0.00086 0.00503 15 4YZ -0.03854 -0.00431 0.02876 0.00364 -0.01499 16 2 C 1S 0.00234 -0.02135 0.02359 0.01638 0.00616 17 2S -0.17901 0.37115 -0.21032 -0.23055 -0.11138 18 2PX -0.05686 0.12681 0.11769 -0.05371 0.02011 19 2PY 0.21700 -0.61486 0.14197 0.23597 0.26377 20 2PZ -0.04551 0.11926 0.21383 0.06390 -0.02674 21 3S -0.06089 0.00833 1.22484 0.36633 0.31507 22 3PX 0.19229 -0.87838 -0.94919 -0.23018 0.03592 23 3PY -0.73751 1.85361 -0.13580 -0.79199 -0.44674 24 3PZ 0.07273 -0.93581 -1.13603 -0.41167 0.33567 25 4XX -0.02130 0.06418 -0.01697 -0.05983 -0.03333 26 4YY 0.01010 -0.07690 0.04750 0.01930 0.04421 27 4ZZ -0.02990 0.06002 -0.02157 0.01072 -0.02960 28 4XY 0.00861 -0.03092 -0.04840 -0.01336 0.00581 29 4XZ -0.02331 0.02766 0.00813 -0.03227 -0.00728 30 4YZ 0.03359 -0.05376 -0.02205 -0.00047 0.01769 31 3 C 1S 0.00179 0.02139 -0.02359 0.01639 0.00615 32 2S -0.16903 -0.37592 0.21006 -0.23061 -0.11126 33 2PX -0.05326 -0.12835 -0.11760 -0.05369 0.01985 34 2PY -0.20040 -0.62040 0.14156 -0.23604 -0.26357 35 2PZ -0.04174 -0.12058 -0.21391 0.06374 -0.02680 36 3S -0.05844 -0.00964 -1.22507 0.36649 0.31441 37 3PX 0.16627 0.88336 0.94925 -0.22998 0.03663 38 3PY 0.68666 1.87209 -0.13467 0.79222 0.44620 39 3PZ 0.04497 0.93808 1.13589 -0.41079 0.33614 40 4XX -0.01959 -0.06474 0.01689 -0.05982 -0.03332 41 4YY 0.00812 0.07719 -0.04744 0.01932 0.04421 42 4ZZ -0.02828 -0.06086 0.02150 0.01070 -0.02961 43 4XY -0.00767 -0.03112 -0.04844 0.01336 -0.00576 44 4XZ -0.02253 -0.02830 -0.00817 -0.03225 -0.00732 45 4YZ -0.03207 -0.05462 -0.02214 0.00044 -0.01768 46 4 C 1S -0.01246 0.00099 -0.00704 -0.00840 -0.00499 47 2S -0.09914 -0.10406 0.11897 0.22262 -0.10247 48 2PX -0.21756 -0.18892 -0.33482 -0.08961 0.06205 49 2PY 0.10824 -0.10772 -0.16575 0.19096 -0.06361 50 2PZ -0.25456 -0.20601 -0.27899 -0.25477 -0.00492 51 3S 0.09317 1.06491 -0.04484 -0.90066 0.46153 52 3PX 0.56577 1.30759 1.38543 0.31203 0.05055 53 3PY -0.28934 0.61558 1.08430 -0.73549 0.14734 54 3PZ 0.62040 1.24044 1.13859 0.67334 0.08961 55 4XX -0.00103 0.02073 0.02334 0.04777 0.01913 56 4YY -0.02544 -0.02171 -0.01029 -0.00917 -0.01483 57 4ZZ 0.02228 0.02109 0.01913 -0.00777 -0.02186 58 4XY 0.03484 -0.00755 0.03028 0.00218 -0.02178 59 4XZ -0.02837 0.03796 0.00104 -0.00087 0.00505 60 4YZ 0.03859 -0.00330 0.02884 -0.00363 0.01499 61 5 H 1S -0.17079 0.01862 0.15761 0.01104 0.02032 62 2S 0.73144 -0.46309 -0.73499 0.78914 -0.07386 63 6 H 1S -0.17010 -0.02312 -0.15812 0.01100 0.02045 64 2S 0.71770 0.48199 0.73684 0.78946 -0.07441 65 7 C 1S 0.00213 0.00506 -0.00752 0.00499 0.00011 66 2S -0.38763 0.07727 0.24997 -0.04357 -0.02161 67 2PX -0.07900 -0.03281 0.00768 0.06985 0.09931 68 2PY 0.17733 -0.06380 -0.09102 0.09665 0.06933 69 2PZ 0.28397 0.02695 -0.37502 -0.00123 0.07425 70 3S 0.95784 -0.39135 -0.66133 0.07882 0.08783 71 3PX 0.02949 0.06402 0.00026 -0.17651 -0.23625 72 3PY -0.45222 -0.18826 0.25401 -0.22461 -0.08139 73 3PZ -0.50532 -0.13082 1.04724 -0.11533 -0.15129 74 4XX -0.02985 0.00414 0.03129 -0.00711 -0.01457 75 4YY -0.01579 0.00189 0.01785 0.01745 0.00753 76 4ZZ -0.01386 -0.00117 -0.01031 -0.02252 0.00087 77 4XY 0.04684 -0.00545 -0.00207 0.00815 0.01544 78 4XZ 0.02055 -0.00474 -0.01019 -0.02421 0.03473 79 4YZ 0.06425 0.00580 -0.02100 -0.02716 -0.00866 80 8 H 1S 0.24880 -0.00527 -0.27845 -0.07558 -0.00259 81 2S -0.92050 -0.05629 0.95876 -0.06851 -0.14585 82 9 C 1S 0.00227 -0.00499 0.00751 0.00499 0.00012 83 2S -0.38494 -0.08795 -0.25031 -0.04357 -0.02173 84 2PX -0.07980 0.03070 -0.00794 0.06991 0.09928 85 2PY -0.17557 -0.06880 -0.09120 -0.09680 -0.06927 86 2PZ 0.28386 -0.01903 0.37538 -0.00123 0.07428 87 3S 0.94511 0.41782 0.66231 0.07880 0.08798 88 3PX 0.03121 -0.06337 0.00009 -0.17653 -0.23623 89 3PY 0.45735 -0.17545 0.25452 0.22493 0.08130 90 3PZ -0.50662 0.11658 -1.04768 -0.11506 -0.15165 91 4XX -0.02970 -0.00498 -0.03131 -0.00712 -0.01459 92 4YY -0.01570 -0.00231 -0.01787 0.01742 0.00753 93 4ZZ -0.01388 0.00078 0.01029 -0.02249 0.00087 94 4XY -0.04668 -0.00673 -0.00210 -0.00815 -0.01544 95 4XZ 0.02039 0.00531 0.01023 -0.02419 0.03471 96 4YZ -0.06437 0.00403 -0.02110 0.02715 0.00867 97 10 H 1S 0.24829 0.01214 0.27876 -0.07540 -0.00259 98 2S -0.92023 0.03063 -0.95969 -0.06864 -0.14601 99 11 H 1S 0.12513 0.40186 -0.18785 0.23015 0.27817 100 2S -0.55690 -1.61336 0.50039 -0.77213 -0.58628 101 12 H 1S 0.13572 -0.39833 0.18821 0.23007 0.27833 102 2S -0.59990 1.59793 -0.50163 -0.77195 -0.58676 103 13 C 1S -0.00450 0.00098 -0.00613 -0.00794 0.01277 104 2S -0.25208 -0.11370 0.07341 0.11594 0.04820 105 2PX 0.16282 -0.01505 0.31262 -0.45789 -0.26033 106 2PY -0.05581 0.04112 0.17686 -0.02621 -0.05500 107 2PZ -0.20814 -0.24324 -0.06682 0.10702 -0.08727 108 3S 0.65449 0.53184 -0.30353 0.28213 -0.28330 109 3PX -0.12306 0.05392 -0.62374 0.85913 0.44142 110 3PY 0.10479 -0.60670 -0.91186 0.16109 -0.14832 111 3PZ 0.22597 0.89750 0.51401 -0.35080 0.06871 112 4XX -0.02785 -0.01917 -0.02330 0.00421 0.02411 113 4YY -0.04038 -0.00731 0.01676 0.03688 -0.02473 114 4ZZ 0.01933 0.02123 0.00679 -0.01725 0.01584 115 4XY -0.06982 0.01047 -0.01411 0.01028 0.01561 116 4XZ -0.01376 0.00986 -0.03613 0.07606 0.01084 117 4YZ 0.05823 0.04962 0.00006 0.00325 0.02984 118 14 H 1S -0.21759 -0.04907 -0.24321 0.08343 0.20438 119 2S 0.08875 -0.21156 0.70992 -0.71838 -0.26898 120 15 H 1S 0.31759 0.02020 0.13480 -0.28657 0.11511 121 2S -0.62946 -0.37780 -0.35741 0.78215 0.15340 122 16 C 1S -0.00449 -0.00109 0.00612 -0.00793 0.01276 123 2S -0.25494 0.10686 -0.07399 0.11591 0.04852 124 2PX 0.16353 0.01958 -0.31199 -0.45791 -0.26013 125 2PY 0.05433 0.04261 0.17704 0.02629 0.05494 126 2PZ -0.21500 0.23746 0.06644 0.10726 -0.08719 127 3S 0.66815 -0.51425 0.30538 0.28224 -0.28378 128 3PX -0.12466 -0.05734 0.62297 0.85875 0.44113 129 3PY -0.08608 -0.60906 -0.91226 -0.16150 0.14823 130 3PZ 0.25145 -0.89098 -0.51369 -0.35191 0.06859 131 4XX -0.02841 0.01842 0.02321 0.00428 0.02407 132 4YY -0.04050 0.00618 -0.01683 0.03687 -0.02471 133 4ZZ 0.01990 -0.02067 -0.00674 -0.01731 0.01590 134 4XY 0.06955 0.01240 -0.01395 -0.01031 -0.01560 135 4XZ -0.01358 -0.01028 0.03608 0.07608 0.01082 136 4YZ -0.05959 0.04799 -0.00006 -0.00322 -0.02985 137 17 H 1S -0.21941 0.04318 0.24261 0.08367 0.20402 138 2S 0.08568 0.21394 -0.70951 -0.71842 -0.26831 139 18 H 1S 0.31855 -0.01127 -0.13410 -0.28660 0.11504 140 2S -0.64122 0.36033 0.35566 0.78236 0.15330 141 19 O 1S -0.00684 0.00085 -0.00073 -0.00209 -0.00073 142 2S 0.00242 -0.05289 -0.03025 0.01553 -0.14971 143 2PX 0.03430 -0.00982 0.04327 0.03440 0.00861 144 2PY 0.08662 -0.04946 0.00101 0.07885 -0.21770 145 2PZ -0.00098 0.01231 -0.07995 0.00863 0.02339 146 3S 0.09021 0.04002 0.20296 0.10009 0.12748 147 3PX 0.00524 0.02938 -0.07810 -0.10970 -0.15107 148 3PY -0.23269 0.08635 -0.01142 -0.19049 0.31799 149 3PZ 0.02352 -0.02367 0.18134 0.02405 -0.09460 150 4XX -0.01620 -0.00998 -0.01007 0.01978 -0.04622 151 4YY 0.04409 -0.00959 0.00338 -0.01388 -0.03789 152 4ZZ -0.02306 -0.02968 -0.01246 0.02528 -0.07804 153 4XY 0.00032 -0.00688 0.01240 -0.01127 0.02717 154 4XZ -0.01913 -0.00955 -0.00566 0.01334 -0.01234 155 4YZ 0.01456 0.00526 0.00061 -0.02858 0.02711 156 20 O 1S -0.00682 -0.00103 0.00073 -0.00210 -0.00073 157 2S 0.00094 0.05288 0.03022 0.01562 -0.14978 158 2PX 0.03406 0.01082 -0.04324 0.03431 0.00865 159 2PY -0.08521 -0.05171 0.00102 -0.07890 0.21777 160 2PZ -0.00074 -0.01239 0.07995 0.00875 0.02335 161 3S 0.09166 -0.03744 -0.20302 0.10002 0.12757 162 3PX 0.00595 -0.02935 0.07824 -0.10973 -0.15100 163 3PY 0.23019 0.09264 -0.01139 0.19053 -0.31808 164 3PZ 0.02319 0.02440 -0.18136 0.02391 -0.09455 165 4XX -0.01650 0.00952 0.01003 0.01981 -0.04626 166 4YY 0.04383 0.01077 -0.00333 -0.01388 -0.03788 167 4ZZ -0.02386 0.02902 0.01242 0.02532 -0.07806 168 4XY -0.00014 -0.00689 0.01239 0.01127 -0.02717 169 4XZ -0.01937 0.00903 0.00563 0.01336 -0.01234 170 4YZ -0.01468 0.00486 0.00058 0.02858 -0.02710 171 21 C 1S -0.00138 -0.00002 0.00001 -0.01681 0.00577 172 2S 0.11498 0.00157 -0.00002 0.34449 -0.95896 173 2PX 0.15845 0.00208 0.00018 -0.02489 -0.45040 174 2PY -0.00027 0.01362 0.05816 -0.00001 -0.00002 175 2PZ -0.09565 -0.00127 -0.00020 0.31331 -0.25004 176 3S -0.37848 -0.00513 0.00002 -0.90211 2.60475 177 3PX -0.29826 -0.00399 -0.00052 0.21127 0.67200 178 3PY 0.00016 0.00333 -0.18116 -0.00004 0.00011 179 3PZ 0.50223 0.00672 0.00060 -0.63959 0.15548 180 4XX 0.00015 0.00001 0.00001 0.01002 -0.01699 181 4YY -0.02864 -0.00038 -0.00003 0.05321 -0.06143 182 4ZZ 0.02660 0.00034 0.00003 -0.06110 0.01458 183 4XY 0.00000 0.00197 -0.01273 -0.00001 0.00001 184 4XZ 0.04071 0.00056 0.00002 0.00320 -0.00553 185 4YZ 0.00023 -0.01887 0.01639 0.00002 -0.00001 186 22 H 1S -0.00476 -0.00011 0.00012 -0.39982 0.39555 187 2S -0.32192 -0.00423 -0.00060 1.09915 -0.93585 188 23 H 1S -0.05161 -0.00061 0.00004 -0.12117 0.34702 189 2S 0.41057 0.00546 0.00039 0.03830 -1.26441 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94030 0.95123 1.00793 1.01439 1 1 C 1S 0.00094 0.00626 -0.00336 0.01326 -0.01531 2 2S -0.33694 -0.25491 0.25419 0.46598 -0.49452 3 2PX 0.00613 0.10582 0.04305 -0.12727 -0.10293 4 2PY 0.06970 0.08054 -0.27269 0.27568 0.19443 5 2PZ 0.04226 0.18658 0.06756 -0.14924 0.07540 6 3S 1.22575 0.00835 -0.85467 -1.85089 1.67134 7 3PX 0.12586 -0.23133 -0.91473 1.13479 0.08767 8 3PY -0.46945 0.26314 2.07356 -2.34356 -0.98693 9 3PZ 0.05994 -0.30482 -0.84485 1.23821 -0.24847 10 4XX -0.00624 -0.01926 -0.00079 0.02109 -0.01982 11 4YY -0.01678 -0.04813 0.03739 -0.02623 -0.02324 12 4ZZ -0.02337 0.03342 -0.01375 0.06150 -0.02409 13 4XY -0.01122 0.02313 0.01311 0.00545 0.00858 14 4XZ 0.00252 0.03612 -0.03189 0.06790 -0.02811 15 4YZ -0.00725 0.08448 0.01248 0.03103 -0.05309 16 2 C 1S -0.00661 -0.00251 0.01118 0.00773 0.00070 17 2S -0.19187 -0.44836 -0.08986 0.43194 -0.03847 18 2PX -0.19687 0.04234 0.30452 0.04060 -0.10230 19 2PY 0.04428 0.38596 0.15216 -0.08628 0.05159 20 2PZ -0.10033 0.01498 0.18351 -0.09760 -0.04433 21 3S 0.45122 1.17752 1.33138 -2.11517 -0.29463 22 3PX 0.90195 -0.28353 -1.62852 0.83000 0.60182 23 3PY -0.21553 -0.81333 -0.13521 0.22234 0.44521 24 3PZ 0.83502 -0.55099 -1.55473 0.49998 0.59783 25 4XX -0.03650 -0.04927 -0.00155 -0.04646 -0.04192 26 4YY -0.04186 0.00238 0.02673 0.08329 0.09368 27 4ZZ 0.04562 -0.02316 -0.00243 -0.00305 -0.06585 28 4XY -0.00985 -0.02776 0.01677 -0.05918 0.03021 29 4XZ -0.02717 -0.01994 0.07265 -0.00969 0.02950 30 4YZ 0.01716 -0.00139 -0.01103 0.04281 0.04318 31 3 C 1S 0.00661 -0.00251 -0.01119 -0.00773 0.00070 32 2S 0.19060 -0.44916 0.08923 -0.43174 -0.03875 33 2PX 0.19696 0.04224 -0.30446 -0.04065 -0.10226 34 2PY 0.04316 -0.38639 0.15180 -0.08622 -0.05168 35 2PZ 0.10040 0.01487 -0.18346 0.09761 -0.04413 36 3S -0.44795 1.18121 -1.32974 2.11438 -0.29261 37 3PX -0.90271 -0.28343 1.62789 -0.83010 0.60036 38 3PY -0.21270 0.81457 -0.13483 0.22271 -0.44529 39 3PZ -0.83682 -0.55051 1.55363 -0.50020 0.59615 40 4XX 0.03637 -0.04936 0.00148 0.04643 -0.04191 41 4YY 0.04183 0.00229 -0.02673 -0.08330 0.09367 42 4ZZ -0.04566 -0.02304 0.00241 0.00311 -0.06586 43 4XY -0.00976 0.02777 0.01681 -0.05919 -0.03022 44 4XZ 0.02712 -0.01991 -0.07268 0.00966 0.02953 45 4YZ 0.01719 0.00137 -0.01102 0.04281 -0.04311 46 4 C 1S -0.00091 0.00626 0.00337 -0.01326 -0.01531 47 2S 0.33637 -0.25544 -0.25458 -0.46601 -0.49442 48 2PX -0.00578 0.10590 -0.04302 0.12731 -0.10287 49 2PY 0.06953 -0.08031 -0.27275 0.27572 -0.19422 50 2PZ -0.04178 0.18676 -0.06735 0.14915 0.07555 51 3S -1.22606 0.01071 0.85432 1.85073 1.67096 52 3PX -0.12663 -0.23223 0.91475 -1.13503 0.08639 53 3PY -0.47037 -0.26511 2.07271 -2.34352 0.98477 54 3PZ -0.06072 -0.30587 0.84468 -1.23814 -0.24978 55 4XX 0.00619 -0.01929 0.00076 -0.02104 -0.01981 56 4YY 0.01666 -0.04808 -0.03747 0.02620 -0.02322 57 4ZZ 0.02348 0.03331 0.01381 -0.06150 -0.02411 58 4XY -0.01128 -0.02313 0.01308 0.00548 -0.00858 59 4XZ -0.00241 0.03605 0.03194 -0.06790 -0.02814 60 4YZ -0.00750 -0.08450 0.01232 0.03104 0.05311 61 5 H 1S 0.03606 0.32960 -0.13398 0.22532 -0.25381 62 2S -0.32634 -0.57737 0.29743 0.22931 -0.46390 63 6 H 1S -0.03510 0.32949 0.13447 -0.22522 -0.25401 64 2S 0.32487 -0.57769 -0.29820 -0.22904 -0.46400 65 7 C 1S 0.00268 -0.01082 -0.00758 0.01581 0.00961 66 2S -0.10717 0.13801 0.13138 0.81388 0.22063 67 2PX -0.06126 -0.16642 0.02448 -0.07808 -0.09894 68 2PY -0.19516 -0.15622 0.10324 0.03335 0.02826 69 2PZ 0.04471 -0.26763 -0.05800 -0.15580 -0.01256 70 3S 0.20944 -0.52821 -0.06331 -2.52061 -0.45023 71 3PX -0.08600 0.23862 0.23147 0.17158 0.29542 72 3PY 0.48132 0.37805 -0.16671 -0.52524 0.13318 73 3PZ -0.86742 0.52167 0.70197 0.65592 0.06531 74 4XX 0.00890 0.02846 0.01589 0.03442 -0.02804 75 4YY 0.01794 0.00033 -0.00432 0.01008 0.03106 76 4ZZ -0.04430 -0.01214 0.01945 0.05307 0.02127 77 4XY -0.00079 0.05106 0.00017 0.00128 -0.05776 78 4XZ -0.05263 -0.01028 0.03492 0.04569 -0.03850 79 4YZ -0.02789 -0.04384 0.02373 0.00558 0.03675 80 8 H 1S -0.27765 -0.18533 0.14065 0.02190 0.14010 81 2S -0.00993 0.70107 0.15981 0.71336 0.12595 82 9 C 1S -0.00271 -0.01083 0.00757 -0.01582 0.00960 83 2S 0.10752 0.13790 -0.13122 -0.81405 0.22019 84 2PX 0.06081 -0.16651 -0.02476 0.07808 -0.09885 85 2PY -0.19466 0.15657 0.10342 0.03331 -0.02827 86 2PZ -0.04552 -0.26764 0.05756 0.15582 -0.01255 87 3S -0.21082 -0.52807 0.06244 2.52083 -0.44857 88 3PX 0.08664 0.23853 -0.23105 -0.17174 0.29563 89 3PY 0.48004 -0.37890 -0.16707 -0.52503 -0.13358 90 3PZ 0.86908 0.52032 -0.70130 -0.65613 0.06577 91 4XX -0.00881 0.02851 -0.01587 -0.03440 -0.02808 92 4YY -0.01795 0.00035 0.00432 -0.01009 0.03106 93 4ZZ 0.04427 -0.01223 -0.01945 -0.05312 0.02127 94 4XY -0.00094 -0.05105 0.00009 0.00126 0.05777 95 4XZ 0.05260 -0.01039 -0.03498 -0.04567 -0.03847 96 4YZ -0.02777 0.04389 0.02381 0.00557 -0.03677 97 10 H 1S 0.27710 -0.18596 -0.14089 -0.02196 0.14035 98 2S 0.01196 0.70134 -0.15881 -0.71351 0.12566 99 11 H 1S 0.02915 0.19370 -0.14233 -0.13042 0.39257 100 2S 0.14656 -0.96851 0.38134 -0.15604 -0.14095 101 12 H 1S -0.02873 0.19354 0.14254 0.13026 0.39266 102 2S -0.14933 -0.96728 -0.38249 0.15626 -0.14071 103 13 C 1S 0.02674 -0.02137 0.01202 -0.00231 0.00030 104 2S -0.57993 -0.17061 -0.32982 -0.23172 0.47132 105 2PX 0.06492 0.12027 -0.18173 -0.07886 0.05691 106 2PY -0.27479 -0.03024 0.00176 -0.01402 0.05791 107 2PZ -0.22367 -0.13472 -0.13712 -0.09029 0.24360 108 3S 1.42128 0.73542 0.29213 0.85213 -1.37771 109 3PX -0.13482 -0.30693 0.09394 0.66671 -0.11413 110 3PY 1.15295 0.16324 -0.81272 -0.22150 -0.14954 111 3PZ -0.07749 0.05186 0.71968 0.15272 -0.08902 112 4XX 0.00361 -0.03293 0.06410 -0.02517 -0.07386 113 4YY -0.04817 0.00045 -0.01241 -0.00873 0.07125 114 4ZZ -0.00402 -0.01701 -0.09214 0.00715 0.07070 115 4XY -0.00647 -0.05404 0.03006 -0.02348 0.03536 116 4XZ -0.06433 -0.00471 0.02230 -0.07108 0.00546 117 4YZ 0.01588 -0.01514 0.00659 0.00040 0.03390 118 14 H 1S 0.22113 -0.23321 0.43728 -0.12787 -0.24153 119 2S -0.50141 0.26517 -0.59449 -0.24007 0.60178 120 15 H 1S 0.50816 -0.05413 0.05886 0.23809 -0.19769 121 2S -1.05507 -0.35698 -0.10176 -0.24352 0.44778 122 16 C 1S -0.02680 -0.02127 -0.01207 0.00231 0.00030 123 2S 0.57934 -0.17272 0.32975 0.23117 0.47141 124 2PX -0.06445 0.12033 0.18199 0.07880 0.05703 125 2PY -0.27480 0.03108 0.00172 -0.01393 -0.05805 126 2PZ 0.22325 -0.13555 0.13701 0.09007 0.24353 127 3S -1.41903 0.73968 -0.29101 -0.85062 -1.37835 128 3PX 0.13370 -0.30771 -0.09453 -0.66652 -0.11448 129 3PY 1.15260 -0.16568 -0.81305 -0.22180 0.15026 130 3PZ 0.07770 0.05252 -0.71982 -0.15256 -0.08837 131 4XX -0.00365 -0.03282 -0.06421 0.02524 -0.07384 132 4YY 0.04815 0.00029 0.01247 0.00866 0.07127 133 4ZZ 0.00392 -0.01715 0.09214 -0.00724 0.07067 134 4XY -0.00629 0.05401 0.03015 -0.02348 -0.03539 135 4XZ 0.06432 -0.00484 -0.02223 0.07107 0.00552 136 4YZ 0.01596 0.01509 0.00661 0.00041 -0.03391 137 17 H 1S -0.22179 -0.23192 -0.43785 0.12810 -0.24147 138 2S 0.50233 0.26314 0.59494 0.23926 0.60194 139 18 H 1S -0.50830 -0.05257 -0.05923 -0.23791 -0.19775 140 2S 1.05397 -0.36025 0.10149 0.24310 0.44776 141 19 O 1S 0.00954 -0.00332 -0.00862 -0.00800 -0.00260 142 2S 0.01614 0.02239 0.14153 -0.09462 0.01565 143 2PX -0.13682 0.00554 -0.10099 -0.01813 0.06745 144 2PY -0.01911 0.14674 0.11254 0.05907 -0.12803 145 2PZ 0.04493 0.05057 0.21541 0.06373 -0.01973 146 3S -0.33819 -0.02685 -0.05006 0.15612 0.13127 147 3PX 0.38673 0.03396 -0.11443 0.00535 -0.10989 148 3PY 0.05692 -0.16091 -0.18481 -0.08456 0.12179 149 3PZ 0.00671 -0.08057 -0.32897 -0.00440 0.05006 150 4XX 0.01960 0.00591 0.07372 -0.04060 0.00250 151 4YY 0.03571 0.02163 0.00350 -0.06418 -0.00332 152 4ZZ -0.03845 0.00240 0.02749 0.00579 0.00199 153 4XY 0.01737 -0.00601 -0.00554 -0.01219 -0.04038 154 4XZ -0.00834 -0.02936 0.01714 -0.04141 0.00379 155 4YZ 0.00040 0.02008 -0.00113 -0.02119 -0.01870 156 20 O 1S -0.00955 -0.00331 0.00861 0.00800 -0.00259 157 2S -0.01604 0.02260 -0.14146 0.09454 0.01581 158 2PX 0.13676 0.00499 0.10116 0.01814 0.06761 159 2PY -0.01956 -0.14680 0.11223 0.05904 0.12804 160 2PZ -0.04477 0.05095 -0.21541 -0.06361 -0.01975 161 3S 0.33799 -0.02779 0.05020 -0.15603 0.13122 162 3PX -0.38650 0.03491 0.11430 -0.00538 -0.11032 163 3PY 0.05741 0.16090 -0.18431 -0.08454 -0.12177 164 3PZ -0.00693 -0.08094 0.32897 0.00417 0.04996 165 4XX -0.01957 0.00606 -0.07368 0.04055 0.00253 166 4YY -0.03564 0.02174 -0.00346 0.06418 -0.00327 167 4ZZ 0.03847 0.00230 -0.02746 -0.00581 0.00206 168 4XY 0.01737 0.00597 -0.00548 -0.01222 0.04038 169 4XZ 0.00826 -0.02935 -0.01719 0.04140 0.00385 170 4YZ 0.00032 -0.02007 -0.00114 -0.02117 0.01868 171 21 C 1S 0.00000 0.00221 0.00000 -0.00001 0.03072 172 2S -0.00015 -0.06393 0.00036 -0.00007 0.54758 173 2PX 0.00020 0.13801 0.00025 0.00004 0.00662 174 2PY 0.01830 0.00003 -0.11487 -0.01185 0.00002 175 2PZ -0.00001 0.00187 0.00013 0.00003 -0.00336 176 3S 0.00001 -0.07015 -0.00117 0.00013 -1.11930 177 3PX 0.00013 0.08395 -0.00004 -0.00013 0.03297 178 3PY -0.12192 -0.00013 0.44937 -0.05073 -0.00018 179 3PZ 0.00050 0.31983 0.00007 -0.00002 -0.07548 180 4XX -0.00002 -0.01128 0.00000 0.00002 -0.00455 181 4YY -0.00009 -0.05703 -0.00001 0.00000 0.05958 182 4ZZ 0.00006 0.04845 0.00003 -0.00003 0.04987 183 4XY 0.04028 -0.00009 0.04891 -0.01247 0.00002 184 4XZ 0.00003 0.02223 0.00003 0.00002 -0.00604 185 4YZ -0.02861 0.00004 -0.01800 0.01850 -0.00001 186 22 H 1S 0.00015 0.09050 -0.00010 -0.00014 0.13860 187 2S -0.00063 -0.37457 0.00025 0.00018 0.11049 188 23 H 1S -0.00024 -0.15621 -0.00026 0.00000 0.00060 189 2S 0.00017 0.14025 0.00053 0.00001 0.32646 106 107 108 109 110 V V V V V Eigenvalues -- 1.02295 1.02724 1.09209 1.09920 1.11414 1 1 C 1S -0.00452 -0.01307 0.00845 0.01558 -0.01726 2 2S -0.29742 -0.43704 0.29835 0.56392 -0.48740 3 2PX 0.02353 0.00583 0.01875 0.08140 -0.10456 4 2PY -0.00016 0.15819 0.03455 0.01725 -0.00852 5 2PZ -0.01078 0.05172 0.01734 0.12153 0.00932 6 3S 1.19555 1.78074 -0.82584 -1.77977 0.98279 7 3PX 0.09718 0.20074 -0.10728 -0.69594 0.27234 8 3PY -0.21652 -0.73773 0.17782 0.14265 -0.16500 9 3PZ 0.23035 0.11072 -0.03173 -0.70128 0.04843 10 4XX 0.00145 0.00944 -0.00592 -0.00588 -0.04627 11 4YY -0.00555 -0.04087 0.00483 0.09245 -0.05713 12 4ZZ -0.02816 -0.03223 0.03390 -0.01846 0.05678 13 4XY -0.00584 -0.01966 0.00361 0.08275 -0.01809 14 4XZ -0.00395 -0.00936 0.01786 0.01966 -0.02807 15 4YZ -0.01054 -0.04162 0.00543 -0.01702 0.01904 16 2 C 1S 0.01108 0.00052 0.01209 -0.02076 -0.01141 17 2S 0.20564 0.22176 -0.11939 -0.82652 0.05665 18 2PX -0.13599 -0.11949 -0.05071 0.03404 -0.00573 19 2PY -0.06601 0.10444 0.05029 0.03923 -0.11154 20 2PZ 0.01930 -0.06905 0.05442 0.10209 -0.05827 21 3S -0.97105 -1.03207 0.35027 2.75086 -0.52997 22 3PX 0.49668 0.72828 -0.16088 -0.40473 0.17690 23 3PY 0.01545 -0.02813 -0.36687 0.61584 0.13551 24 3PZ 0.26054 0.58431 -0.38357 -0.35620 0.16127 25 4XX -0.00482 -0.01551 0.03852 0.02446 -0.01704 26 4YY 0.01067 0.04116 -0.02374 -0.02312 0.02738 27 4ZZ 0.02253 -0.01532 -0.00608 -0.09209 -0.01679 28 4XY 0.00822 -0.00153 -0.00931 0.02559 -0.03086 29 4XZ -0.01036 -0.01611 0.02321 0.01902 -0.03527 30 4YZ 0.00529 0.00431 0.00482 -0.02569 0.05501 31 3 C 1S -0.01109 0.00052 -0.01217 -0.02073 -0.01140 32 2S -0.20580 0.22189 0.11646 -0.82687 0.05616 33 2PX 0.13602 -0.11941 0.05087 0.03380 -0.00565 34 2PY -0.06595 -0.10429 0.05023 -0.03961 0.11179 35 2PZ -0.01930 -0.06912 -0.05411 0.10225 -0.05804 36 3S 0.97164 -1.03297 -0.34070 2.75247 -0.52956 37 3PX -0.49686 0.72851 0.15952 -0.40538 0.17666 38 3PY 0.01531 0.02765 -0.36937 -0.61363 -0.13572 39 3PZ -0.26054 0.58420 0.38243 -0.35771 0.15985 40 4XX 0.00485 -0.01553 -0.03847 0.02459 -0.01696 41 4YY -0.01069 0.04118 0.02370 -0.02325 0.02731 42 4ZZ -0.02254 -0.01533 0.00574 -0.09206 -0.01682 43 4XY 0.00821 0.00158 -0.00938 -0.02558 0.03094 44 4XZ 0.01038 -0.01612 -0.02315 0.01913 -0.03535 45 4YZ 0.00528 -0.00430 0.00487 0.02569 -0.05503 46 4 C 1S 0.00453 -0.01306 -0.00841 0.01560 -0.01725 47 2S 0.29762 -0.43677 -0.29674 0.56468 -0.48700 48 2PX -0.02354 0.00576 -0.01857 0.08152 -0.10450 49 2PY -0.00012 -0.15828 0.03449 -0.01737 0.00856 50 2PZ 0.01074 0.05166 -0.01691 0.12168 0.00936 51 3S -1.19615 1.77962 0.82029 -1.78103 0.98131 52 3PX -0.09733 0.20132 0.10504 -0.69688 0.27259 53 3PY -0.21654 0.73850 0.17750 -0.14393 0.16431 54 3PZ -0.23052 0.11136 0.02925 -0.70209 0.04922 55 4XX -0.00146 0.00945 0.00587 -0.00592 -0.04632 56 4YY 0.00559 -0.04089 -0.00455 0.09249 -0.05712 57 4ZZ 0.02817 -0.03218 -0.03392 -0.01838 0.05687 58 4XY -0.00586 0.01964 0.00332 -0.08271 0.01806 59 4XZ 0.00394 -0.00932 -0.01781 0.01970 -0.02805 60 4YZ -0.01053 0.04160 0.00548 0.01704 -0.01912 61 5 H 1S -0.03486 -0.04333 0.08710 -0.10267 -0.02535 62 2S -0.14765 -0.34999 0.09953 -0.10685 -0.16518 63 6 H 1S 0.03476 -0.04317 -0.08755 -0.10258 -0.02483 64 2S 0.14778 -0.34984 -0.10004 -0.10678 -0.16478 65 7 C 1S 0.01055 -0.00076 0.00466 0.00902 0.01456 66 2S -0.10633 0.04418 -0.08659 -0.21102 0.32920 67 2PX 0.18613 -0.06352 0.06199 0.13916 -0.16813 68 2PY -0.18762 -0.06821 0.01286 -0.00801 0.05681 69 2PZ 0.04738 -0.09595 -0.13361 0.01336 0.05964 70 3S 1.28436 -0.24388 0.37815 0.44903 -0.04745 71 3PX -0.36664 0.03978 0.16601 0.21809 0.43529 72 3PY 1.23308 0.18487 0.21603 0.03834 -0.33801 73 3PZ 0.10718 0.17247 1.10065 0.11774 -0.13387 74 4XX 0.01128 0.00968 -0.04097 0.05148 -0.02847 75 4YY 0.01929 -0.00776 0.00388 -0.05474 0.04719 76 4ZZ 0.02235 0.00410 0.05036 0.04390 0.02866 77 4XY 0.00688 -0.01583 0.01314 0.01723 -0.01440 78 4XZ 0.07232 0.01514 0.01459 -0.01273 0.00873 79 4YZ 0.00019 0.04933 0.00204 -0.05331 -0.08911 80 8 H 1S 0.07752 -0.00132 0.24523 0.08651 -0.02636 81 2S 0.14375 0.16882 0.29772 -0.04658 -0.02399 82 9 C 1S -0.01055 -0.00075 -0.00461 0.00904 0.01456 83 2S 0.10634 0.04444 0.08629 -0.21118 0.32846 84 2PX -0.18608 -0.06365 -0.06168 0.13935 -0.16800 85 2PY -0.18767 0.06821 0.01282 0.00795 -0.05665 86 2PZ -0.04731 -0.09599 0.13374 0.01293 0.05946 87 3S -1.28422 -0.24505 -0.37702 0.44976 -0.04389 88 3PX 0.36669 0.04011 -0.16485 0.21852 0.43656 89 3PY 1.23321 -0.18440 0.21626 -0.03901 0.33629 90 3PZ -0.10708 0.17241 -1.10034 0.12118 -0.13198 91 4XX -0.01128 0.00969 0.04115 0.05132 -0.02848 92 4YY -0.01928 -0.00774 -0.00401 -0.05474 0.04717 93 4ZZ -0.02235 0.00409 -0.05022 0.04411 0.02874 94 4XY 0.00691 0.01584 0.01311 -0.01728 0.01438 95 4XZ -0.07234 0.01512 -0.01464 -0.01268 0.00874 96 4YZ 0.00021 -0.04933 0.00228 0.05328 0.08911 97 10 H 1S -0.07747 -0.00138 -0.24491 0.08734 -0.02593 98 2S -0.14389 0.16898 -0.29779 -0.04568 -0.02355 99 11 H 1S -0.03655 0.12749 0.05144 0.10770 -0.09525 100 2S -0.20901 0.00678 0.25232 -0.29709 0.19259 101 12 H 1S 0.03654 0.12748 -0.05103 0.10807 -0.09514 102 2S 0.20906 0.00656 -0.25329 -0.29591 0.19247 103 13 C 1S -0.00743 0.00466 0.01167 0.00039 -0.01171 104 2S -0.10465 -0.35552 -0.24817 -0.10917 -0.32137 105 2PX 0.06242 -0.01801 -0.07771 0.16496 -0.13863 106 2PY -0.06486 -0.23734 -0.11588 -0.08605 -0.02998 107 2PZ -0.05817 -0.26298 -0.10669 -0.06425 -0.03522 108 3S 0.35355 0.97482 0.33758 0.07133 0.77792 109 3PX 0.04605 0.02494 0.45721 -0.24436 0.42580 110 3PY 0.19414 0.39329 0.34387 0.18690 0.19198 111 3PZ 0.15271 0.59327 0.32407 0.51677 0.12899 112 4XX -0.01653 0.01522 0.02898 -0.01052 -0.01837 113 4YY -0.00416 -0.03541 -0.02047 -0.00060 -0.04198 114 4ZZ -0.00475 -0.02507 -0.03151 -0.00565 0.00569 115 4XY -0.01186 0.11388 0.01252 0.09024 0.03027 116 4XZ -0.01822 0.01736 0.02198 -0.02390 0.05806 117 4YZ 0.00532 0.01915 0.02021 0.04151 0.05642 118 14 H 1S -0.07047 0.43259 0.29362 0.14116 0.09246 119 2S -0.09353 -1.12762 -0.88226 -0.22740 -0.75499 120 15 H 1S 0.06500 0.07307 0.17684 -0.05093 -0.00860 121 2S -0.28531 -0.46947 -0.23059 -0.37989 -0.01494 122 16 C 1S 0.00743 0.00467 -0.01167 0.00042 -0.01165 123 2S 0.10491 -0.35530 0.24785 -0.11012 -0.32085 124 2PX -0.06237 -0.01817 0.07829 0.16467 -0.13885 125 2PY -0.06501 0.23732 -0.11566 0.08646 0.03002 126 2PZ 0.05837 -0.26283 0.10654 -0.06464 -0.03502 127 3S -0.35453 0.97429 -0.33775 0.07246 0.77559 128 3PX -0.04614 0.02574 -0.45803 -0.24248 0.42699 129 3PY 0.19450 -0.39304 0.34336 -0.18870 -0.19184 130 3PZ -0.15294 0.59316 -0.32220 0.51838 0.12818 131 4XX 0.01653 0.01521 -0.02906 -0.01044 -0.01833 132 4YY 0.00418 -0.03539 0.02046 -0.00067 -0.04195 133 4ZZ 0.00476 -0.02504 0.03153 -0.00576 0.00571 134 4XY -0.01183 -0.11387 0.01225 -0.09029 -0.03029 135 4XZ 0.01819 0.01729 -0.02203 -0.02384 0.05798 136 4YZ 0.00533 -0.01914 0.02002 -0.04160 -0.05642 137 17 H 1S 0.07027 0.43242 -0.29332 0.14206 0.09265 138 2S 0.09422 -1.12758 0.88178 -0.23074 -0.75506 139 18 H 1S -0.06504 0.07307 -0.17705 -0.05044 -0.00812 140 2S 0.28561 -0.46913 0.22944 -0.38087 -0.01427 141 19 O 1S 0.00630 -0.00082 0.00161 0.00673 0.01303 142 2S 0.45998 -0.12922 -0.00484 0.07655 0.21742 143 2PX 0.26732 -0.05526 0.34311 -0.03233 0.07790 144 2PY 0.37358 -0.06677 -0.25228 -0.11432 0.13233 145 2PZ -0.03927 0.06640 -0.26413 -0.31385 -0.41626 146 3S -1.13274 0.11682 0.18379 -0.24516 -0.75854 147 3PX -0.45546 0.15901 -0.71527 0.24938 -0.11782 148 3PY -0.65950 0.21068 0.38843 0.20248 -0.16327 149 3PZ 0.00460 -0.18367 0.30508 0.61836 0.73103 150 4XX 0.12947 -0.07380 -0.09937 0.01263 0.14776 151 4YY 0.09194 -0.03562 0.04629 0.03100 -0.03218 152 4ZZ 0.21128 -0.01681 0.04753 0.00712 0.08802 153 4XY -0.01518 0.05141 0.01387 -0.00632 -0.04811 154 4XZ 0.00425 -0.00415 0.06630 0.02065 0.00923 155 4YZ -0.01380 -0.04619 0.00125 0.01450 0.02437 156 20 O 1S -0.00630 -0.00082 -0.00158 0.00674 0.01302 157 2S -0.45990 -0.12946 0.00527 0.07665 0.21756 158 2PX -0.26731 -0.05546 -0.34320 -0.03115 0.07812 159 2PY 0.37359 0.06688 -0.25204 0.11522 -0.13208 160 2PZ 0.03927 0.06656 0.26278 -0.31475 -0.41606 161 3S 1.13266 0.11738 -0.18501 -0.24497 -0.75806 162 3PX 0.45543 0.15932 0.71606 0.24702 -0.11876 163 3PY -0.65946 -0.21087 0.38799 -0.20392 0.16299 164 3PZ -0.00456 -0.18384 -0.30250 0.61946 0.73038 165 4XX -0.12943 -0.07386 0.09951 0.01231 0.14776 166 4YY -0.09192 -0.03569 -0.04621 0.03119 -0.03208 167 4ZZ -0.21127 -0.01691 -0.04742 0.00734 0.08804 168 4XY -0.01514 -0.05142 0.01397 0.00627 0.04810 169 4XZ -0.00423 -0.00417 -0.06621 0.02088 0.00936 170 4YZ -0.01378 0.04619 0.00118 -0.01450 -0.02438 171 21 C 1S 0.00000 -0.00095 0.00004 0.02843 -0.03479 172 2S 0.00001 0.28443 0.00085 0.55416 -0.49355 173 2PX -0.00009 0.33915 0.00013 0.10080 -0.03318 174 2PY -0.25326 -0.00007 0.00511 0.00001 0.00000 175 2PZ -0.00006 0.09395 -0.00007 -0.02676 0.02138 176 3S 0.00006 -0.94705 -0.00265 -1.65186 0.76604 177 3PX 0.00021 -1.00436 -0.00035 -0.29859 0.20747 178 3PY 0.75507 0.00019 0.36904 -0.00063 -0.00043 179 3PZ 0.00011 -0.17244 -0.00053 -0.32282 -0.47154 180 4XX -0.00003 0.12183 -0.00001 0.01972 -0.10753 181 4YY -0.00002 0.04724 0.00004 0.02850 0.00342 182 4ZZ 0.00005 -0.11855 0.00004 0.01461 -0.03349 183 4XY 0.00346 -0.00001 -0.14952 0.00026 0.00006 184 4XZ -0.00002 0.04078 -0.00017 -0.05193 -0.15572 185 4YZ 0.10161 0.00005 0.05829 -0.00011 0.00003 186 22 H 1S 0.00014 -0.47960 0.00023 0.10590 -0.03817 187 2S -0.00023 1.02128 0.00080 0.55910 0.19924 188 23 H 1S 0.00002 0.03442 0.00016 0.10106 -0.05009 189 2S -0.00011 0.62688 0.00071 0.47184 -0.32659 111 112 113 114 115 V V V V V Eigenvalues -- 1.14921 1.15186 1.18945 1.20405 1.25127 1 1 C 1S -0.00258 -0.00062 -0.00168 -0.00950 -0.04031 2 2S -0.01268 -0.04054 -0.18464 -0.35364 -0.90598 3 2PX -0.00668 0.01643 0.00068 -0.08107 -0.03399 4 2PY -0.05869 0.07556 -0.04393 -0.07626 -0.00019 5 2PZ -0.05684 0.02508 0.05197 -0.11858 0.15844 6 3S -0.39035 0.43684 0.02655 -0.07458 3.44780 7 3PX 0.62469 -0.05077 0.10554 0.45833 -0.04303 8 3PY 0.22400 -0.32266 0.42690 -0.85429 0.19736 9 3PZ 1.03985 -0.08799 0.14488 0.27918 -0.77002 10 4XX -0.05808 -0.02299 -0.00625 -0.02536 -0.04049 11 4YY 0.00408 0.00955 -0.02821 -0.01241 -0.01615 12 4ZZ 0.06676 0.00560 0.02306 -0.00040 -0.03168 13 4XY 0.03516 0.01166 -0.11168 0.02829 -0.06137 14 4XZ -0.01241 0.00412 0.00687 -0.05161 -0.07668 15 4YZ 0.05339 -0.04280 0.12674 0.00002 -0.01153 16 2 C 1S 0.00785 -0.00321 0.00506 0.02080 0.00097 17 2S -0.40084 -0.27156 0.07656 0.20135 0.26907 18 2PX 0.03843 -0.16546 -0.02935 0.02831 -0.02109 19 2PY -0.29273 0.05712 0.10116 -0.33586 0.05161 20 2PZ 0.14125 -0.01280 0.08615 -0.02008 -0.06982 21 3S -0.28202 0.38335 -0.77781 -1.58299 -0.88654 22 3PX 0.01348 0.43393 -0.17019 -0.24600 0.56113 23 3PY 0.60805 -0.03939 -0.87357 1.77552 -0.14112 24 3PZ -0.62985 0.26849 -0.95580 0.38238 0.33266 25 4XX 0.02632 0.03268 -0.05384 -0.00352 -0.04309 26 4YY -0.02242 -0.01585 -0.01833 0.13680 -0.00395 27 4ZZ -0.02477 -0.04194 0.06175 -0.08046 0.04668 28 4XY -0.04118 -0.01481 -0.01877 0.05778 -0.05126 29 4XZ -0.10575 -0.00318 0.00814 -0.01903 -0.02187 30 4YZ 0.03876 -0.01713 -0.00911 0.02209 0.07802 31 3 C 1S -0.00788 -0.00315 0.00510 -0.02077 -0.00101 32 2S 0.39962 -0.27369 0.07679 -0.20106 -0.26963 33 2PX -0.03944 -0.16535 -0.02926 -0.02842 0.02090 34 2PY -0.29290 -0.05514 -0.10042 -0.33617 0.05172 35 2PZ -0.14150 -0.01208 0.08612 0.02021 0.06974 36 3S 0.28259 0.37976 -0.78069 1.58084 0.88839 37 3PX -0.01061 0.43450 -0.17058 0.24568 -0.56027 38 3PY 0.60806 0.03454 0.86998 1.77758 -0.14153 39 3PZ 0.63182 0.26587 -0.95499 -0.38431 -0.33128 40 4XX -0.02625 0.03282 -0.05384 0.00352 0.04302 41 4YY 0.02240 -0.01590 -0.01806 -0.13687 0.00391 42 4ZZ 0.02458 -0.04211 0.06157 0.08052 -0.04659 43 4XY -0.04106 0.01500 0.01864 0.05780 -0.05129 44 4XZ 0.10567 -0.00382 0.00811 0.01914 0.02173 45 4YZ 0.03879 0.01690 0.00907 0.02207 0.07809 46 4 C 1S 0.00255 -0.00065 -0.00168 0.00951 0.04030 47 2S 0.01163 -0.04108 -0.18495 0.35354 0.90575 48 2PX 0.00656 0.01627 0.00052 0.08119 0.03383 49 2PY -0.05913 -0.07520 0.04407 -0.07626 -0.00013 50 2PZ 0.05692 0.02458 0.05164 0.11871 -0.15859 51 3S 0.39467 0.43545 0.02478 0.07432 -3.44714 52 3PX -0.62432 -0.04620 0.10668 -0.45845 0.04332 53 3PY 0.22640 0.32255 -0.42494 -0.85500 0.19754 54 3PZ -1.03998 -0.08113 0.14604 -0.27912 0.77029 55 4XX 0.05796 -0.02335 -0.00626 0.02528 0.04060 56 4YY -0.00417 0.00955 -0.02823 0.01239 0.01611 57 4ZZ -0.06669 0.00598 0.02306 0.00047 0.03162 58 4XY 0.03513 -0.01187 0.11159 0.02853 -0.06149 59 4XZ 0.01240 0.00402 0.00679 0.05167 0.07661 60 4YZ 0.05359 0.04250 -0.12677 -0.00020 -0.01151 61 5 H 1S 0.39906 -0.07421 0.14152 -0.05154 -0.37783 62 2S 0.39217 -0.13897 -0.02468 0.02728 -0.65740 63 6 H 1S -0.39952 -0.07194 0.14166 0.05185 0.37772 64 2S -0.39308 -0.13660 -0.02423 -0.02741 0.65760 65 7 C 1S -0.00041 0.02009 -0.00438 -0.00221 0.00742 66 2S -0.58257 0.13964 0.00689 -0.10231 0.25537 67 2PX 0.10246 0.04459 0.03910 0.09924 -0.16317 68 2PY -0.09970 0.07475 -0.06247 0.13995 0.04372 69 2PZ -0.10517 0.14744 0.11887 -0.07862 -0.13909 70 3S 2.40197 0.24155 0.10806 -0.94560 -0.57702 71 3PX 0.78405 0.09946 0.27704 -0.81585 1.00096 72 3PY 1.00074 -0.32247 0.36148 -0.65083 -0.10680 73 3PZ 0.95063 -0.09256 0.12099 -0.13891 1.11286 74 4XX 0.01208 0.09077 -0.08421 -0.02732 -0.08929 75 4YY 0.00074 0.00651 -0.02578 -0.00740 0.00790 76 4ZZ 0.01215 -0.04737 0.10292 -0.02347 0.11836 77 4XY 0.00256 -0.10454 -0.12494 -0.01400 -0.00725 78 4XZ -0.01122 -0.03148 -0.02069 -0.05660 0.02440 79 4YZ 0.00622 0.00931 0.02986 0.01880 0.03739 80 8 H 1S 0.19144 0.04845 0.24760 -0.01452 0.33499 81 2S 0.19927 -0.18529 -0.10052 -0.16723 0.34032 82 9 C 1S 0.00054 0.02009 -0.00439 0.00221 -0.00739 83 2S 0.58386 0.13607 0.00662 0.10218 -0.25500 84 2PX -0.10250 0.04532 0.03935 -0.09901 0.16301 85 2PY -0.10022 -0.07431 0.06221 0.13996 0.04376 86 2PZ 0.10608 0.14676 0.11882 0.07902 0.13906 87 3S -2.40075 0.25471 0.10632 0.94620 0.57646 88 3PX -0.78297 0.10301 0.27508 0.81596 -1.00052 89 3PY 1.00317 0.31728 -0.36013 -0.65130 -0.10668 90 3PZ -0.95117 -0.08752 0.12002 0.13880 -1.11277 91 4XX -0.01165 0.09081 -0.08421 0.02715 0.08955 92 4YY -0.00062 0.00651 -0.02579 0.00735 -0.00791 93 4ZZ -0.01239 -0.04733 0.10280 0.02364 -0.11848 94 4XY 0.00319 0.10454 0.12498 -0.01367 -0.00749 95 4XZ 0.01106 -0.03159 -0.02079 0.05653 -0.02435 96 4YZ 0.00625 -0.00933 -0.02990 0.01875 0.03742 97 10 H 1S -0.19120 0.04945 0.24735 0.01501 -0.33506 98 2S -0.20035 -0.18444 -0.10106 0.16666 -0.33985 99 11 H 1S -0.09827 0.04767 -0.13526 -0.54273 -0.05632 100 2S -0.29833 -0.20000 -0.30573 -0.82823 -0.06710 101 12 H 1S 0.09847 0.04666 -0.13635 0.54256 0.05619 102 2S 0.29749 -0.20239 -0.30744 0.82750 0.06721 103 13 C 1S 0.02840 -0.00268 -0.03865 -0.01362 0.01254 104 2S 0.38565 -0.05562 -0.80658 -0.18869 0.28773 105 2PX -0.08592 -0.01433 -0.11810 0.00185 -0.15119 106 2PY 0.01182 0.04198 0.04730 -0.04682 0.01423 107 2PZ 0.12810 0.10655 0.03637 -0.16533 0.03506 108 3S -1.27786 -0.35047 2.25890 1.55629 -0.92144 109 3PX 0.42670 -0.06879 0.05038 -0.38277 0.81683 110 3PY -0.53927 -0.16420 0.30116 -1.06492 0.24154 111 3PZ -0.56752 -0.04822 -0.52423 0.43462 -0.39189 112 4XX -0.01106 0.00151 0.00532 0.00940 -0.00442 113 4YY 0.01730 0.01411 -0.07309 0.01420 0.01322 114 4ZZ 0.05084 -0.02504 -0.05725 -0.03765 0.02260 115 4XY -0.00167 0.00971 -0.06091 -0.00516 -0.00760 116 4XZ -0.06516 -0.04509 -0.00097 0.04323 -0.09957 117 4YZ -0.03498 0.00111 -0.08687 -0.06308 -0.00478 118 14 H 1S -0.00135 -0.08636 -0.10671 0.14341 -0.08661 119 2S 0.46208 0.23952 -0.36869 -0.08329 0.02851 120 15 H 1S 0.25503 -0.04490 -0.13630 -0.08336 0.18566 121 2S 0.49822 0.06567 -0.13506 -0.21036 0.35754 122 16 C 1S -0.02843 -0.00253 -0.03869 0.01351 -0.01247 123 2S -0.38650 -0.05358 -0.80711 0.18672 -0.28665 124 2PX 0.08551 -0.01479 -0.11801 -0.00204 0.15104 125 2PY 0.01169 -0.04198 -0.04722 -0.04702 0.01426 126 2PZ -0.12755 0.10715 0.03602 0.16552 -0.03509 127 3S 1.27733 -0.35640 2.26259 -1.55084 0.91786 128 3PX -0.42615 -0.06663 0.04919 0.38271 -0.81630 129 3PY -0.53887 0.16776 -0.29868 -1.06556 0.24224 130 3PZ 0.56730 -0.05128 -0.52339 -0.43639 0.39269 131 4XX 0.01107 0.00143 0.00534 -0.00949 0.00460 132 4YY -0.01725 0.01422 -0.07310 -0.01433 -0.01311 133 4ZZ -0.05104 -0.02475 -0.05731 0.03756 -0.02270 134 4XY -0.00178 -0.00968 0.06094 -0.00513 -0.00751 135 4XZ 0.06498 -0.04545 -0.00086 -0.04333 0.09960 136 4YZ -0.03502 -0.00086 0.08699 -0.06286 -0.00486 137 17 H 1S 0.00098 -0.08626 -0.10643 -0.14393 0.08692 138 2S -0.46213 0.24209 -0.36880 0.08285 -0.02836 139 18 H 1S -0.25529 -0.04349 -0.13650 0.08296 -0.18539 140 2S -0.49776 0.06831 -0.13561 0.21007 -0.35698 141 19 O 1S -0.00264 0.01389 0.01444 0.00268 -0.00398 142 2S 0.07025 0.27682 0.18834 0.02866 -0.01556 143 2PX 0.01600 -0.42869 -0.05318 -0.14128 -0.02077 144 2PY -0.03236 0.16113 -0.23457 -0.02815 -0.10514 145 2PZ 0.25418 0.11272 0.00058 -0.24969 0.09644 146 3S 0.37606 -0.66856 -0.37355 -0.15553 0.48107 147 3PX -0.37831 0.80473 0.10575 0.46154 -0.17343 148 3PY -0.01513 -0.27334 0.48003 0.08532 0.17043 149 3PZ -0.59748 -0.13505 0.11828 0.65387 -0.22146 150 4XX 0.03634 0.09320 0.09072 -0.00370 -0.08662 151 4YY 0.04295 -0.04873 0.04918 0.00812 0.01470 152 4ZZ -0.01469 0.20004 0.00764 0.00435 0.05313 153 4XY 0.00153 0.01896 -0.01814 0.03715 0.00459 154 4XZ 0.05764 0.05010 0.05263 0.02294 0.06195 155 4YZ -0.00754 -0.05375 -0.06416 0.03442 0.00279 156 20 O 1S 0.00274 0.01388 0.01445 -0.00265 0.00395 157 2S -0.06844 0.27728 0.18840 -0.02814 0.01540 158 2PX -0.01836 -0.42862 -0.05342 0.14085 0.02056 159 2PY -0.03337 -0.16090 0.23459 -0.02791 -0.10514 160 2PZ -0.25392 0.11386 0.00011 0.25004 -0.09667 161 3S -0.38083 -0.66680 -0.37412 0.15445 -0.48026 162 3PX 0.38269 0.80286 0.10666 -0.46081 0.17397 163 3PY -0.01357 0.27324 -0.48020 0.08477 0.17063 164 3PZ 0.59730 -0.13779 0.11947 -0.65433 0.22202 165 4XX -0.03562 0.09338 0.09076 0.00397 0.08641 166 4YY -0.04329 -0.04846 0.04917 -0.00814 -0.01459 167 4ZZ 0.01594 0.20000 0.00763 -0.00417 -0.05324 168 4XY 0.00148 -0.01902 0.01807 0.03716 0.00454 169 4XZ -0.05735 0.05045 0.05264 -0.02280 -0.06193 170 4YZ -0.00725 0.05372 0.06411 0.03466 0.00264 171 21 C 1S -0.00009 -0.02223 0.04279 0.00002 0.00002 172 2S -0.00130 -0.30616 0.74453 0.00048 0.00031 173 2PX -0.00018 -0.06280 -0.29019 -0.00032 0.00011 174 2PY 0.03742 -0.00011 -0.00001 0.00609 0.05644 175 2PZ -0.00051 -0.17969 -0.02059 -0.00009 0.00000 176 3S 0.00234 0.52521 -1.16635 -0.00047 -0.00123 177 3PX -0.00135 -0.47158 0.39173 0.00016 -0.00017 178 3PY 0.44391 -0.00111 0.00061 -0.60854 0.11052 179 3PZ 0.00186 0.72158 -0.41071 -0.00009 0.00025 180 4XX -0.00007 -0.00507 -0.00723 0.00000 0.00004 181 4YY 0.00015 0.04362 0.11027 0.00014 -0.00008 182 4ZZ -0.00049 -0.15096 0.01028 -0.00008 0.00006 183 4XY -0.00362 0.00005 -0.00004 0.01961 -0.07458 184 4XZ -0.00067 -0.20509 0.00412 -0.00007 0.00003 185 4YZ -0.07041 0.00019 -0.00003 0.06269 0.01599 186 22 H 1S -0.00019 -0.03251 0.16188 0.00006 0.00011 187 2S -0.00159 -0.59732 0.58140 0.00026 -0.00003 188 23 H 1S 0.00064 0.23478 0.17272 0.00022 0.00010 189 2S -0.00034 -0.03985 -0.11351 -0.00019 0.00035 116 117 118 119 120 V V V V V Eigenvalues -- 1.26439 1.36727 1.37045 1.39833 1.42706 1 1 C 1S 0.01225 0.00317 0.02934 -0.00468 0.01971 2 2S 0.34791 0.08461 0.56189 -0.12335 0.40192 3 2PX 0.10636 0.06333 0.03744 0.02795 0.00540 4 2PY 0.08212 0.00690 -0.01944 -0.06957 -0.02612 5 2PZ 0.10533 0.03867 0.07500 -0.05105 0.09507 6 3S -0.62453 -0.20597 -1.90760 0.03718 -2.71386 7 3PX -0.43460 -0.22685 -0.59720 0.29136 -0.89846 8 3PY -0.20084 -0.02252 -0.41182 0.41527 -1.27138 9 3PZ -0.40524 -0.17220 -0.25791 0.40007 -1.29800 10 4XX -0.00590 -0.15221 0.12107 -0.19835 0.08171 11 4YY 0.06995 0.04888 0.00241 -0.04168 -0.00144 12 4ZZ -0.05187 0.09904 -0.07739 0.22899 -0.07051 13 4XY -0.00329 0.04172 -0.00457 0.02390 0.01587 14 4XZ 0.04863 0.05815 0.05497 -0.06697 -0.00709 15 4YZ -0.01382 -0.05333 0.02842 -0.11096 -0.01241 16 2 C 1S 0.02392 -0.00361 0.00677 0.03049 -0.00198 17 2S 0.22099 -0.04090 0.01090 0.38702 -0.13123 18 2PX 0.09513 0.00166 -0.04871 0.08875 -0.04657 19 2PY -0.00763 -0.08496 0.06346 0.07753 -0.07141 20 2PZ 0.03992 0.00414 0.04318 0.00881 -0.01694 21 3S -0.72349 -0.19976 0.47699 -1.03807 1.48664 22 3PX -0.49192 -0.09176 0.14353 -0.30301 -0.17439 23 3PY 0.42572 0.06771 -0.29092 -0.47760 1.33068 24 3PZ -0.58810 -0.41993 -0.46489 -0.25097 0.27855 25 4XX -0.00535 0.08832 -0.09568 0.19323 -0.03478 26 4YY 0.06296 0.05502 -0.02929 -0.05802 0.06509 27 4ZZ -0.04321 -0.15758 0.12055 -0.07223 0.00190 28 4XY 0.00110 -0.05286 -0.03363 -0.04500 0.05942 29 4XZ 0.07337 0.05169 -0.01892 -0.00074 -0.01858 30 4YZ 0.00024 0.09306 -0.07960 0.16047 -0.08185 31 3 C 1S 0.02392 -0.00354 -0.00682 0.03049 0.00200 32 2S 0.22063 -0.04052 -0.01152 0.38668 0.13153 33 2PX 0.09520 0.00141 0.04859 0.08851 0.04664 34 2PY 0.00789 0.08461 0.06421 -0.07733 -0.07146 35 2PZ 0.04001 0.00441 -0.04322 0.00867 0.01689 36 3S -0.72271 -0.19819 -0.47765 -1.03543 -1.48755 37 3PX -0.49296 -0.09080 -0.14349 -0.30342 0.17437 38 3PY -0.42704 -0.06566 -0.29274 0.47425 1.33070 39 3PZ -0.58860 -0.42294 0.46274 -0.24960 -0.27843 40 4XX -0.00532 0.08771 0.09592 0.19343 0.03488 41 4YY 0.06305 0.05489 0.02980 -0.05780 -0.06510 42 4ZZ -0.04332 -0.15684 -0.12145 -0.07254 -0.00195 43 4XY -0.00121 0.05303 -0.03329 0.04476 0.05937 44 4XZ 0.07339 0.05159 0.01914 -0.00069 0.01863 45 4YZ -0.00014 -0.09252 -0.07994 -0.16039 -0.08191 46 4 C 1S 0.01230 0.00336 -0.02932 -0.00467 -0.01971 47 2S 0.34893 0.08818 -0.56120 -0.12305 -0.40203 48 2PX 0.10634 0.06356 -0.03711 0.02795 -0.00539 49 2PY -0.08207 -0.00679 -0.01964 0.06955 -0.02610 50 2PZ 0.10507 0.03907 -0.07465 -0.05097 -0.09513 51 3S -0.62958 -0.21781 1.90682 0.03298 2.71399 52 3PX -0.43452 -0.23021 0.59522 0.28977 0.89841 53 3PY 0.20168 0.02526 -0.41063 -0.41264 -1.27182 54 3PZ -0.40438 -0.17313 0.25610 0.39725 1.29804 55 4XX -0.00585 -0.15144 -0.12171 -0.19839 -0.08181 56 4YY 0.06996 0.04889 -0.00206 -0.04170 0.00142 57 4ZZ -0.05183 0.09856 0.07766 0.22901 0.07061 58 4XY 0.00320 -0.04167 -0.00488 -0.02390 0.01593 59 4XZ 0.04868 0.05852 -0.05451 -0.06703 0.00705 60 4YZ 0.01381 0.05312 0.02872 0.11104 -0.01238 61 5 H 1S -0.06949 -0.04139 0.01213 0.19164 -0.23536 62 2S -0.22158 -0.14759 -0.04721 0.24217 -0.43643 63 6 H 1S -0.06908 -0.04120 -0.01282 0.19101 0.23545 64 2S -0.22076 -0.14764 0.04577 0.24115 0.43653 65 7 C 1S -0.01130 0.01618 -0.02497 -0.02892 -0.00973 66 2S -0.31823 0.38327 -0.34776 -0.50959 -0.36852 67 2PX 0.13196 -0.07682 0.03589 0.15001 0.07918 68 2PY 0.11107 0.03980 -0.00239 -0.04258 0.06975 69 2PZ 0.01294 0.17821 -0.08730 -0.10668 0.00334 70 3S 0.36079 -0.58315 1.52422 1.15174 1.28485 71 3PX -0.44493 -0.20511 -0.42078 0.05020 0.35557 72 3PY -0.23828 -0.11860 1.91608 -0.10595 -0.33881 73 3PZ -0.24801 -0.51328 0.13973 0.49897 -0.18221 74 4XX -0.14374 -0.02729 -0.15324 -0.13943 0.01118 75 4YY 0.02602 0.05747 0.01400 -0.09250 -0.00074 76 4ZZ 0.02879 -0.01630 0.08818 0.22966 0.00623 77 4XY -0.12675 0.24428 0.03444 -0.07523 -0.01120 78 4XZ -0.04357 0.17126 -0.07109 -0.01109 -0.02497 79 4YZ -0.00764 -0.10539 0.00022 -0.09713 -0.09735 80 8 H 1S -0.00520 -0.04502 0.14563 -0.04183 -0.15845 81 2S -0.37731 -0.19657 0.29855 -0.02618 -0.29771 82 9 C 1S -0.01131 0.01600 0.02511 -0.02888 0.00971 83 2S -0.31856 0.38093 0.35090 -0.50955 0.36825 84 2PX 0.13218 -0.07656 -0.03663 0.15018 -0.07912 85 2PY -0.11109 -0.03985 -0.00276 0.04252 0.06978 86 2PZ 0.01304 0.17768 0.08859 -0.10660 -0.00338 87 3S 0.36107 -0.57322 -1.52926 1.15064 -1.28407 88 3PX -0.44632 -0.20833 0.41948 0.05057 -0.35552 89 3PY 0.23850 0.10632 1.91693 0.10869 -0.33871 90 3PZ -0.24906 -0.51269 -0.14333 0.49932 0.18245 91 4XX -0.14363 -0.02830 0.15322 -0.13904 -0.01108 92 4YY 0.02601 0.05752 -0.01349 -0.09255 0.00073 93 4ZZ 0.02862 -0.01573 -0.08857 0.22942 -0.00632 94 4XY 0.12677 -0.24453 0.03267 0.07527 -0.01111 95 4XZ -0.04360 0.17075 0.07224 -0.01107 0.02495 96 4YZ 0.00765 0.10539 0.00084 0.09703 -0.09741 97 10 H 1S -0.00553 -0.04414 -0.14590 -0.04201 0.15838 98 2S -0.37771 -0.19480 -0.29982 -0.02661 0.29772 99 11 H 1S 0.24053 -0.08024 0.12267 0.04840 -0.16428 100 2S 0.14726 0.05351 0.12092 -0.05558 -0.33934 101 12 H 1S 0.24027 -0.07951 -0.12307 0.04780 0.16442 102 2S 0.14685 0.05410 -0.12018 -0.05646 0.33945 103 13 C 1S -0.04200 -0.03932 0.02420 0.00605 -0.02051 104 2S -0.63812 -0.62041 0.27171 0.37969 -0.22963 105 2PX 0.18520 -0.11385 -0.14734 -0.00646 -0.08326 106 2PY -0.01361 0.10143 0.05254 -0.06498 -0.01099 107 2PZ 0.00064 0.20090 0.08347 -0.15531 -0.03374 108 3S 1.87358 1.34983 -1.31101 0.00387 1.58529 109 3PX -0.37774 0.22562 0.85242 -0.05254 0.28358 110 3PY 0.53943 0.18539 0.30627 0.18253 -0.32670 111 3PZ -0.11665 -0.40752 -0.29679 -0.02047 -0.36265 112 4XX -0.07912 -0.08717 -0.02664 -0.07004 -0.05196 113 4YY -0.04829 -0.05724 -0.01124 0.00785 0.00257 114 4ZZ 0.01809 0.07221 0.07509 0.09489 0.03745 115 4XY 0.09061 0.07396 0.04423 0.07261 0.02524 116 4XZ -0.00978 -0.00397 -0.08840 0.00101 -0.00860 117 4YZ -0.01380 0.13559 0.04156 0.00571 -0.02391 118 14 H 1S -0.15631 -0.17594 -0.07147 -0.03523 -0.13027 119 2S -0.12886 -0.30961 -0.06301 0.14660 -0.17678 120 15 H 1S -0.17090 -0.21697 0.17182 0.02061 -0.00125 121 2S -0.47060 0.11025 0.39347 0.00496 0.05604 122 16 C 1S -0.04203 -0.03915 -0.02448 0.00598 0.02051 123 2S -0.63867 -0.61851 -0.27639 0.37893 0.22973 124 2PX 0.18533 -0.11475 0.14665 -0.00634 0.08323 125 2PY 0.01366 -0.10181 0.05183 0.06510 -0.01093 126 2PZ 0.00046 0.20145 -0.08198 -0.15554 0.03365 127 3S 1.87608 1.34067 1.31994 0.00893 -1.58501 128 3PX -0.37863 0.23097 -0.85095 -0.05334 -0.28338 129 3PY -0.53833 -0.18714 0.30506 -0.18141 -0.32705 130 3PZ -0.11584 -0.40934 0.29455 -0.02073 0.36263 131 4XX -0.07913 -0.08728 0.02630 -0.07008 0.05196 132 4YY -0.04831 -0.05726 0.01082 0.00787 -0.00259 133 4ZZ 0.01806 0.07260 -0.07485 0.09485 -0.03741 134 4XY -0.09062 -0.07424 0.04399 -0.07258 0.02518 135 4XZ -0.00962 -0.00450 0.08845 0.00124 0.00851 136 4YZ 0.01383 -0.13585 0.04065 -0.00560 -0.02382 137 17 H 1S -0.15621 -0.17630 0.07036 -0.03539 0.13020 138 2S -0.12917 -0.30993 0.06069 0.14640 0.17671 139 18 H 1S -0.17116 -0.21583 -0.17331 0.02047 0.00126 140 2S -0.47111 0.11282 -0.39292 0.00439 -0.05607 141 19 O 1S 0.01454 -0.01718 -0.00045 0.01509 -0.01366 142 2S 0.05290 -0.18728 0.11815 0.14255 -0.27642 143 2PX 0.21548 -0.03649 -0.30937 -0.07793 0.05408 144 2PY 0.04579 -0.02643 0.10714 0.03037 0.03011 145 2PZ 0.11018 0.11122 -0.23783 -0.01692 0.19737 146 3S -0.51389 0.73267 -0.07469 -0.51226 0.78431 147 3PX -0.58280 -0.03275 0.94655 0.49803 -0.27085 148 3PY 0.07601 -0.04072 -0.50152 -0.07323 -0.00214 149 3PZ -0.39623 -0.28199 0.85899 0.18141 -0.64928 150 4XX 0.11633 -0.05516 -0.01961 0.19791 -0.23075 151 4YY -0.11170 0.05180 -0.03148 0.00875 -0.05928 152 4ZZ 0.09476 -0.18605 0.12741 -0.06343 0.07481 153 4XY -0.06690 0.08963 0.06603 0.06223 0.20186 154 4XZ -0.02393 -0.00118 0.10050 -0.04637 -0.06393 155 4YZ -0.07716 0.01129 0.05919 -0.12308 -0.19159 156 20 O 1S 0.01454 -0.01718 0.00032 0.01508 0.01366 157 2S 0.05293 -0.18638 -0.11955 0.14213 0.27646 158 2PX 0.21543 -0.03853 0.30922 -0.07738 -0.05415 159 2PY -0.04593 0.02573 0.10728 -0.03026 0.03010 160 2PZ 0.10995 0.10957 0.23850 -0.01658 -0.19742 161 3S -0.51440 0.73175 0.08008 -0.51143 -0.78444 162 3PX -0.58243 -0.02645 -0.94731 0.49630 0.27120 163 3PY -0.07575 0.04398 -0.50106 0.07259 -0.00211 164 3PZ -0.39570 -0.27614 -0.86093 0.18012 0.64961 165 4XX 0.11649 -0.05524 0.01902 0.19810 0.23070 166 4YY -0.11175 0.05165 0.03181 0.00866 0.05938 167 4ZZ 0.09468 -0.18520 -0.12855 -0.06383 -0.07482 168 4XY 0.06692 -0.09006 0.06554 -0.06205 0.20185 169 4XZ -0.02398 -0.00053 -0.10044 -0.04662 0.06400 170 4YZ 0.07707 -0.01164 0.05898 0.12315 -0.19160 171 21 C 1S -0.05236 -0.00936 -0.00005 0.02836 0.00001 172 2S -0.82047 0.04663 -0.00006 0.32653 0.00017 173 2PX -0.05161 0.02870 0.00013 -0.04112 0.00000 174 2PY 0.00004 0.00058 -0.17749 -0.00013 0.06162 175 2PZ 0.00186 0.03013 0.00008 0.01053 0.00003 176 3S 2.59778 -0.03963 0.00042 -1.08406 -0.00065 177 3PX 0.02731 -0.30917 -0.00117 0.26547 0.00013 178 3PY 0.00021 0.00325 -0.98906 -0.00074 0.27175 179 3PZ -0.30547 0.12320 0.00026 0.05735 0.00002 180 4XX -0.08369 0.07471 0.00019 0.08341 0.00000 181 4YY 0.10587 -0.07446 -0.00029 -0.00384 -0.00007 182 4ZZ -0.08516 -0.01013 0.00004 -0.05402 0.00007 183 4XY -0.00007 -0.00025 0.06787 -0.00006 -0.36294 184 4XZ -0.07624 0.12741 0.00045 -0.04464 -0.00004 185 4YZ 0.00004 -0.00056 0.16872 0.00025 0.29101 186 22 H 1S -0.24467 -0.12868 -0.00050 0.14244 0.00007 187 2S -0.15172 0.08194 0.00019 0.16886 0.00011 188 23 H 1S -0.23103 0.05452 0.00016 0.04444 0.00004 189 2S -0.48219 0.12574 0.00043 -0.00442 0.00004 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43859 1.47574 1.49204 1.52642 1 1 C 1S -0.00004 -0.03417 0.00421 0.00385 0.00339 2 2S -0.06334 -0.63089 -0.15325 0.09939 -0.13745 3 2PX 0.05032 -0.00838 -0.08895 0.03791 -0.19638 4 2PY -0.06090 -0.00122 -0.08888 0.00140 -0.07033 5 2PZ -0.08111 -0.14281 -0.10374 0.05474 -0.03981 6 3S -0.34331 4.16428 -0.46573 -1.29806 -0.48081 7 3PX 0.08344 1.46172 0.15002 -0.99534 0.17994 8 3PY 0.50029 2.49358 0.53948 0.16390 0.59540 9 3PZ 0.27712 2.11266 0.14271 -1.13884 0.31882 10 4XX -0.21135 -0.12300 0.07436 -0.14260 0.17059 11 4YY 0.00853 0.00996 0.00940 0.01632 -0.07035 12 4ZZ 0.16888 0.11249 -0.07832 0.12418 -0.07495 13 4XY -0.03954 -0.01263 -0.09506 -0.01610 0.42476 14 4XZ 0.00128 -0.00778 -0.00426 -0.04651 0.09820 15 4YZ -0.03349 0.02786 0.17963 -0.03408 -0.26615 16 2 C 1S -0.00106 0.00078 -0.03062 -0.03115 -0.00606 17 2S 0.01623 0.20854 -0.35359 -0.64146 0.04279 18 2PX 0.05035 0.19399 -0.06788 -0.11833 -0.00946 19 2PY 0.07918 0.06686 0.03654 -0.04191 0.03943 20 2PZ -0.00570 0.09659 0.03727 0.03274 0.02641 21 3S -0.02428 -2.13747 1.31299 2.40678 -0.17843 22 3PX -0.27398 -0.16702 -0.12611 -0.12816 -0.23796 23 3PY -0.49710 -1.88634 -0.33190 0.76050 -0.54538 24 3PZ -0.38856 -0.68842 0.03822 -0.54800 -0.83968 25 4XX 0.14743 0.03005 -0.03528 0.20762 0.05017 26 4YY -0.04502 -0.07781 0.03738 -0.07442 0.00717 27 4ZZ -0.11623 0.00352 -0.03370 -0.14440 -0.06461 28 4XY 0.01038 -0.03761 0.25407 -0.00261 0.01534 29 4XZ 0.10687 0.01945 0.18615 0.00471 0.01448 30 4YZ 0.10271 0.14830 -0.08585 0.09064 -0.06501 31 3 C 1S -0.00106 -0.00084 -0.03064 0.03113 -0.00608 32 2S 0.01585 -0.20937 -0.35380 0.64120 0.04245 33 2PX 0.04996 -0.19430 -0.06781 0.11831 -0.00951 34 2PY -0.07899 0.06709 -0.03645 -0.04192 -0.03939 35 2PZ -0.00593 -0.09653 0.03730 -0.03272 0.02642 36 3S -0.02010 2.13980 1.31276 -2.40571 -0.17752 37 3PX -0.27386 0.16775 -0.12658 0.12803 -0.23781 38 3PY 0.49285 -1.88724 0.33197 0.76037 0.54526 39 3PZ -0.38703 0.68928 0.03768 0.54786 -0.83996 40 4XX 0.14735 -0.03057 -0.03528 -0.20758 0.05015 41 4YY -0.04477 0.07792 0.03738 0.07438 0.00710 42 4ZZ -0.11629 -0.00317 -0.03375 0.14438 -0.06456 43 4XY -0.01060 -0.03767 -0.25411 -0.00258 -0.01530 44 4XZ 0.10687 -0.01960 0.18618 -0.00470 0.01444 45 4YZ -0.10238 0.14876 0.08571 0.09061 0.06500 46 4 C 1S 0.00003 0.03418 0.00419 -0.00385 0.00339 47 2S -0.06206 0.63112 -0.15369 -0.09942 -0.13750 48 2PX 0.05032 0.00821 -0.08897 -0.03803 -0.19639 49 2PY 0.06090 -0.00138 0.08891 0.00148 0.07038 50 2PZ -0.08085 0.14300 -0.10384 -0.05482 -0.03978 51 3S -0.35218 -4.16377 -0.46413 1.29727 -0.48113 52 3PX 0.08037 -1.46167 0.15040 0.99537 0.17956 53 3PY -0.49512 2.49521 -0.54100 0.16307 -0.59562 54 3PZ 0.27272 -2.11321 0.14335 1.13897 0.31849 55 4XX -0.21108 0.12368 0.07424 0.14264 0.17045 56 4YY 0.00850 -0.00993 0.00943 -0.01635 -0.07029 57 4ZZ 0.16863 -0.11313 -0.07824 -0.12416 -0.07486 58 4XY 0.03954 -0.01268 0.09505 -0.01632 -0.42480 59 4XZ 0.00130 0.00789 -0.00432 0.04652 0.09816 60 4YZ 0.03353 0.02760 -0.17961 -0.03402 0.26610 61 5 H 1S 0.17074 0.44228 0.09228 -0.12971 0.09591 62 2S 0.18696 0.85188 0.23688 -0.35037 0.29644 63 6 H 1S 0.16982 -0.44276 0.09249 0.12977 0.09590 64 2S 0.18526 -0.85240 0.23727 0.35062 0.29635 65 7 C 1S -0.00382 -0.01656 0.00715 0.02111 -0.00048 66 2S 0.00451 0.08878 0.14023 0.09088 0.17223 67 2PX 0.01491 -0.10471 -0.06915 0.00586 -0.07966 68 2PY -0.03603 -0.01771 0.00618 -0.03436 -0.05613 69 2PZ 0.01504 0.08289 0.02817 0.02016 0.02916 70 3S -0.11217 0.18809 -0.34412 0.74527 -0.30813 71 3PX -0.06447 0.01947 0.08177 0.98326 0.21194 72 3PY 0.12252 0.28152 0.09971 0.90166 0.22866 73 3PZ -0.07496 -0.57181 -0.02730 0.70293 0.03631 74 4XX 0.21489 -0.10744 -0.09949 0.02313 -0.07300 75 4YY -0.00058 -0.00392 0.03983 0.00395 0.03297 76 4ZZ -0.22854 0.06507 0.04313 0.06365 0.00139 77 4XY -0.14661 -0.01596 0.06085 -0.00413 -0.02556 78 4XZ -0.02634 0.04686 0.02052 -0.01961 0.01797 79 4YZ 0.19402 -0.04305 -0.07855 0.04873 0.01807 80 8 H 1S -0.01361 -0.10265 0.05905 0.24376 0.04604 81 2S 0.03319 -0.14225 0.06980 0.38032 0.11074 82 9 C 1S -0.00379 0.01662 0.00717 -0.02111 -0.00046 83 2S 0.00436 -0.08796 0.14044 -0.09075 0.17238 84 2PX 0.01515 0.10447 -0.06918 -0.00591 -0.07967 85 2PY 0.03594 -0.01784 -0.00621 -0.03429 0.05616 86 2PZ 0.01497 -0.08277 0.02824 -0.02018 0.02919 87 3S -0.11292 -0.18971 -0.34497 -0.74562 -0.30808 88 3PX -0.06456 -0.01945 0.08200 -0.98312 0.21254 89 3PY -0.12091 0.28150 -0.09902 0.90150 -0.22918 90 3PZ -0.07433 0.57121 -0.02757 -0.70267 0.03665 91 4XX 0.21519 0.10714 -0.09943 -0.02331 -0.07298 92 4YY -0.00050 0.00408 0.03981 -0.00396 0.03298 93 4ZZ -0.22882 -0.06489 0.04312 -0.06350 0.00142 94 4XY 0.14661 -0.01639 -0.06082 -0.00403 0.02555 95 4XZ -0.02638 -0.04677 0.02054 0.01962 0.01797 96 4YZ -0.19402 -0.04277 0.07853 0.04871 -0.01810 97 10 H 1S -0.01358 0.10275 0.05903 -0.24373 0.04620 98 2S 0.03310 0.14219 0.06961 -0.38011 0.11099 99 11 H 1S -0.06432 0.25047 -0.19617 0.00850 -0.13874 100 2S -0.21953 0.43208 -0.27307 -0.00674 -0.19655 101 12 H 1S -0.06498 -0.25069 -0.19619 -0.00863 -0.13873 102 2S -0.22061 -0.43201 -0.27309 0.00663 -0.19656 103 13 C 1S -0.00877 0.01124 0.02546 0.00802 -0.01519 104 2S -0.07676 0.10872 0.31933 0.14603 -0.17871 105 2PX -0.11633 0.14132 -0.01986 -0.00554 -0.05065 106 2PY -0.01536 0.00995 -0.01876 -0.03492 0.04838 107 2PZ -0.02673 0.05518 0.00839 -0.10765 -0.09700 108 3S 0.60442 -1.66271 -0.92360 0.13069 0.98809 109 3PX 0.27226 -0.75707 0.16034 0.29076 0.03774 110 3PY 0.14049 0.05607 -0.25688 -0.06404 0.19483 111 3PZ -0.15500 0.73096 0.07755 -0.12536 -0.26380 112 4XX -0.08169 0.09654 -0.16001 -0.01251 0.03921 113 4YY -0.02741 0.00418 0.03121 0.01741 0.05398 114 4ZZ 0.09943 -0.10375 0.15503 0.01154 -0.09881 115 4XY 0.16097 -0.02421 0.28770 -0.04547 0.05580 116 4XZ -0.09814 0.01808 -0.20220 0.06220 -0.13133 117 4YZ -0.04302 0.01002 -0.06549 -0.02542 -0.19126 118 14 H 1S -0.01736 0.18255 0.06167 0.03247 -0.07642 119 2S -0.28445 0.32837 0.15925 -0.17293 -0.09892 120 15 H 1S -0.01890 -0.13083 0.14754 0.17151 -0.01194 121 2S 0.07824 -0.20101 0.12162 0.03239 -0.03454 122 16 C 1S -0.00881 -0.01122 0.02547 -0.00800 -0.01518 123 2S -0.07705 -0.10889 0.31945 -0.14568 -0.17842 124 2PX -0.11653 -0.14114 -0.01971 0.00555 -0.05066 125 2PY 0.01541 0.00976 0.01879 -0.03490 -0.04835 126 2PZ -0.02690 -0.05489 0.00829 0.10759 -0.09708 127 3S 0.60838 1.66090 -0.92401 -0.13140 0.98745 128 3PX 0.27323 0.75651 0.15953 -0.29060 0.03764 129 3PY -0.14006 0.05719 0.25720 -0.06403 -0.19489 130 3PZ -0.15622 -0.73082 0.07825 0.12547 -0.26382 131 4XX -0.08190 -0.09639 -0.16002 0.01247 0.03912 132 4YY -0.02743 -0.00407 0.03118 -0.01736 0.05392 133 4ZZ 0.09965 0.10349 0.15506 -0.01151 -0.09866 134 4XY -0.16099 -0.02392 -0.28760 -0.04558 -0.05577 135 4XZ -0.09808 -0.01789 -0.20209 -0.06232 -0.13136 136 4YZ 0.04306 0.00989 0.06551 -0.02529 0.19128 137 17 H 1S -0.01767 -0.18237 0.06182 -0.03251 -0.07632 138 2S -0.28512 -0.32789 0.15948 0.17314 -0.09892 139 18 H 1S -0.01873 0.13089 0.14744 -0.17135 -0.01186 140 2S 0.07839 0.20105 0.12130 -0.03231 -0.03451 141 19 O 1S -0.00041 -0.00262 -0.00127 -0.05075 0.01117 142 2S -0.04563 -0.00011 0.00746 -0.82330 0.14891 143 2PX 0.08871 -0.12806 0.00095 -0.02272 0.03665 144 2PY -0.02570 0.04644 -0.00155 0.19766 -0.05605 145 2PZ -0.02736 -0.03045 0.04203 -0.07309 -0.00268 146 3S 0.09514 -0.03200 -0.00525 2.36675 -0.47614 147 3PX -0.27565 0.39605 -0.05284 0.04322 -0.15557 148 3PY 0.09956 -0.14693 0.02822 -0.79099 0.27422 149 3PZ 0.13931 0.08106 -0.17951 0.16039 -0.03711 150 4XX -0.22372 -0.16248 0.08906 -0.13910 0.05503 151 4YY 0.02319 -0.01325 -0.04496 -0.39743 0.04844 152 4ZZ 0.15876 0.16955 -0.04356 -0.10226 0.01051 153 4XY -0.08467 0.11695 0.01308 -0.03637 -0.01812 154 4XZ 0.08447 0.00766 -0.03141 -0.15586 0.03351 155 4YZ 0.12885 -0.05707 -0.06723 0.03007 -0.01965 156 20 O 1S -0.00041 0.00259 -0.00128 0.05076 0.01114 157 2S -0.04579 -0.00004 0.00723 0.82337 0.14846 158 2PX 0.08910 0.12795 0.00101 0.02281 0.03665 159 2PY 0.02581 0.04643 0.00151 0.19768 0.05594 160 2PZ -0.02720 0.03056 0.04205 0.07317 -0.00274 161 3S 0.09537 0.03273 -0.00481 -2.36707 -0.47490 162 3PX -0.27679 -0.39615 -0.05295 -0.04344 -0.15551 163 3PY -0.10005 -0.14678 -0.02813 -0.79117 -0.27377 164 3PZ 0.13872 -0.08171 -0.17967 -0.16071 -0.03702 165 4XX -0.22346 0.16267 0.08900 0.13922 0.05496 166 4YY 0.02325 0.01320 -0.04506 0.39742 0.04820 167 4ZZ 0.15835 -0.16985 -0.04356 0.10223 0.01048 168 4XY 0.08482 0.11684 -0.01309 -0.03642 0.01814 169 4XZ 0.08438 -0.00776 -0.03151 0.15582 0.03343 170 4YZ -0.12889 -0.05691 0.06727 0.03023 0.01965 171 21 C 1S 0.00074 -0.00002 -0.00743 -0.00001 -0.00682 172 2S 0.01638 -0.00025 -0.12545 -0.00010 -0.07198 173 2PX -0.00488 0.00005 0.01571 -0.00002 -0.06207 174 2PY -0.00007 -0.03476 0.00000 -0.22520 0.00007 175 2PZ 0.03081 -0.00005 -0.04164 -0.00004 -0.01871 176 3S 0.03840 0.00072 0.46528 0.00046 0.66555 177 3PX 0.12275 -0.00036 -0.11292 0.00006 0.01762 178 3PY -0.00043 -0.28263 -0.00002 -0.72634 0.00023 179 3PZ -0.34182 0.00032 0.18414 -0.00012 -0.18303 180 4XX -0.09718 0.00006 0.02630 0.00001 -0.03334 181 4YY 0.02023 -0.00007 0.02671 -0.00001 0.04152 182 4ZZ 0.08015 0.00000 -0.04830 0.00001 -0.00090 183 4XY -0.00013 -0.21205 0.00005 0.06645 -0.00002 184 4XZ 0.03035 -0.00003 -0.04431 0.00001 0.03235 185 4YZ 0.00022 0.27131 -0.00002 0.09130 -0.00003 186 22 H 1S 0.01682 -0.00013 -0.03691 -0.00001 -0.03042 187 2S 0.19135 -0.00033 -0.23560 -0.00010 -0.00644 188 23 H 1S -0.02911 0.00000 -0.03792 -0.00006 -0.03859 189 2S -0.02217 0.00005 -0.00248 -0.00010 -0.13443 126 127 128 129 130 V V V V V Eigenvalues -- 1.58528 1.63998 1.66109 1.72044 1.72342 1 1 C 1S 0.00886 -0.01622 -0.01320 0.00182 0.00715 2 2S 0.08472 -0.44149 -0.29776 0.04333 0.01887 3 2PX -0.01938 -0.14540 -0.08124 0.00715 -0.00719 4 2PY -0.03677 -0.02993 0.00643 0.10095 0.03016 5 2PZ -0.01437 -0.03085 -0.01758 -0.01872 -0.04833 6 3S -0.58757 1.82308 1.23457 0.06769 -0.30116 7 3PX -0.22952 1.09048 0.48711 -0.06855 -0.19692 8 3PY 0.24782 0.85200 0.67236 -0.29168 -0.08664 9 3PZ -0.11415 1.25691 0.61073 -0.08970 -0.08355 10 4XX -0.04481 0.24400 0.08634 -0.01737 -0.17757 11 4YY 0.03283 -0.01246 0.00086 -0.09011 -0.00037 12 4ZZ 0.04293 -0.20709 -0.08507 0.12008 0.20264 13 4XY 0.07914 0.01585 -0.01734 -0.12183 -0.03193 14 4XZ 0.03922 -0.06683 -0.03822 -0.04705 -0.02542 15 4YZ 0.04077 0.09575 0.05269 0.01506 0.00589 16 2 C 1S -0.06585 -0.00882 -0.02090 -0.00381 -0.00652 17 2S -0.86167 -0.21245 -0.24309 0.00559 -0.14041 18 2PX -0.12202 -0.04604 -0.02963 0.01773 0.00291 19 2PY 0.03379 -0.05600 -0.01735 0.01728 -0.04929 20 2PZ 0.06056 0.11514 0.03249 0.09031 -0.03226 21 3S 2.89507 -0.70241 0.02447 0.21473 0.44593 22 3PX 0.56280 0.18105 0.19361 0.07326 0.04812 23 3PY -0.24602 -0.40140 -0.29771 0.31255 0.55993 24 3PZ 0.09328 -0.11825 -0.17433 0.12342 -0.11898 25 4XX 0.01447 -0.21302 -0.09796 0.05660 0.09130 26 4YY -0.05874 0.01235 -0.03551 -0.02378 -0.08408 27 4ZZ -0.01455 0.20036 0.09827 -0.01153 0.00684 28 4XY -0.13096 0.18247 0.08486 -0.04371 -0.02074 29 4XZ -0.08633 -0.04653 0.01109 -0.09260 -0.04596 30 4YZ 0.10397 -0.21167 -0.09620 -0.16255 0.01206 31 3 C 1S -0.06584 0.00887 0.02091 -0.00381 -0.00654 32 2S -0.86141 0.21316 0.24328 0.00562 -0.14056 33 2PX -0.12195 0.04612 0.02964 0.01771 0.00296 34 2PY -0.03390 -0.05602 -0.01737 -0.01735 0.04924 35 2PZ 0.06050 -0.11514 -0.03248 0.09036 -0.03215 36 3S 2.89472 0.70006 -0.02509 0.21420 0.44724 37 3PX 0.56273 -0.18153 -0.19379 0.07350 0.04838 38 3PY 0.24678 -0.40106 -0.29758 -0.31202 -0.56009 39 3PZ 0.09278 0.11802 0.17421 0.12351 -0.11862 40 4XX 0.01475 0.21307 0.09801 0.05661 0.09139 41 4YY -0.05883 -0.01229 0.03551 -0.02388 -0.08409 42 4ZZ -0.01479 -0.20042 -0.09832 -0.01143 0.00683 43 4XY 0.13110 0.18227 0.08481 0.04361 0.02066 44 4XZ -0.08617 0.04662 -0.01103 -0.09256 -0.04614 45 4YZ -0.10424 -0.21153 -0.09614 0.16258 -0.01215 46 4 C 1S 0.00886 0.01621 0.01320 0.00181 0.00714 47 2S 0.08480 0.44144 0.29772 0.04309 0.01884 48 2PX -0.01925 0.14539 0.08123 0.00711 -0.00714 49 2PY 0.03670 -0.02996 0.00642 -0.10099 -0.03014 50 2PZ -0.01439 0.03088 0.01757 -0.01875 -0.04829 51 3S -0.58696 -1.82263 -1.23452 0.06919 -0.30099 52 3PX -0.22999 -1.09003 -0.48688 -0.06785 -0.19688 53 3PY -0.24844 0.85235 0.67246 0.29123 0.08671 54 3PZ -0.11441 -1.25658 -0.61051 -0.08894 -0.08356 55 4XX -0.04512 -0.24387 -0.08634 -0.01732 -0.17763 56 4YY 0.03290 0.01239 -0.00089 -0.09013 -0.00037 57 4ZZ 0.04317 0.20701 0.08510 0.12007 0.20271 58 4XY -0.07908 0.01589 -0.01732 0.12184 0.03194 59 4XZ 0.03925 0.06684 0.03821 -0.04709 -0.02549 60 4YZ -0.04070 0.09580 0.05271 -0.01509 -0.00589 61 5 H 1S -0.02222 0.27182 0.14165 -0.03431 -0.03780 62 2S 0.01968 0.52932 0.24172 -0.09418 -0.04104 63 6 H 1S -0.02227 -0.27174 -0.14159 -0.03417 -0.03778 64 2S 0.01957 -0.52925 -0.24165 -0.09393 -0.04106 65 7 C 1S 0.04040 0.01149 0.02962 0.00009 0.02804 66 2S 0.60441 0.17799 0.43686 -0.06977 0.23458 67 2PX -0.05272 -0.03000 -0.15246 0.05049 -0.06222 68 2PY -0.06547 0.02314 -0.05151 -0.06824 -0.02242 69 2PZ 0.00401 -0.03320 0.03689 -0.00786 0.05295 70 3S -1.95203 -0.16059 -1.51062 0.29616 -1.27091 71 3PX -0.02004 0.73269 0.44846 0.16606 -0.11009 72 3PY 0.80044 -0.35714 0.20483 0.04407 0.70105 73 3PZ -0.31277 0.42166 0.50454 0.12429 0.00408 74 4XX -0.13151 -0.09407 0.25050 0.00279 0.10734 75 4YY 0.01154 0.00610 0.00870 0.02810 -0.02759 76 4ZZ 0.14566 0.11788 -0.23973 -0.03007 -0.03006 77 4XY -0.13909 -0.06846 0.04777 0.04261 0.33929 78 4XZ -0.05062 0.04517 -0.06149 0.05939 -0.19650 79 4YZ 0.14718 0.01664 0.15471 0.04104 -0.13433 80 8 H 1S 0.16771 0.00451 0.34686 -0.04654 0.33494 81 2S 0.33038 0.10389 0.44361 0.02328 0.31072 82 9 C 1S 0.04040 -0.01153 -0.02963 0.00009 0.02806 83 2S 0.60419 -0.17845 -0.43707 -0.06981 0.23478 84 2PX -0.05266 0.03004 0.15245 0.05047 -0.06224 85 2PY 0.06552 0.02311 -0.05145 0.06827 0.02253 86 2PZ 0.00407 0.03321 -0.03688 -0.00788 0.05291 87 3S -1.95107 0.16217 1.51099 0.29655 -1.27168 88 3PX -0.02038 -0.73266 -0.44840 0.16643 -0.10987 89 3PY -0.80112 -0.35645 0.20484 -0.04451 -0.70153 90 3PZ -0.31332 -0.42153 -0.50434 0.12487 0.00450 91 4XX -0.13148 0.09413 -0.25045 0.00284 0.10741 92 4YY 0.01158 -0.00610 -0.00873 0.02811 -0.02766 93 4ZZ 0.14557 -0.11800 0.23970 -0.03010 -0.03001 94 4XY 0.13905 -0.06846 0.04768 -0.04266 -0.33934 95 4XZ -0.05060 -0.04509 0.06149 0.05934 -0.19667 96 4YZ -0.14716 0.01669 0.15472 -0.04106 0.13427 97 10 H 1S 0.16764 -0.00469 -0.34682 -0.04641 0.33517 98 2S 0.33026 -0.10417 -0.44357 0.02357 0.31119 99 11 H 1S -0.40059 -0.01162 0.04647 0.09532 0.09138 100 2S -0.42929 0.12558 0.12485 0.08822 0.24724 101 12 H 1S -0.40043 0.01185 -0.04640 0.09534 0.09148 102 2S -0.42908 -0.12547 -0.12484 0.08842 0.24729 103 13 C 1S 0.02591 0.00192 0.01448 0.01471 0.00473 104 2S 0.33614 0.04584 0.26295 0.19196 0.08354 105 2PX 0.02978 0.06848 0.04866 0.04067 0.00003 106 2PY 0.00503 -0.00559 0.01056 0.07047 -0.04914 107 2PZ 0.05336 -0.03427 -0.02593 -0.06391 -0.05713 108 3S -1.44917 -0.34835 -0.94776 -0.58023 -0.14232 109 3PX 0.02074 -0.41038 -0.21799 -0.11534 0.01453 110 3PY -0.48968 0.20969 0.30306 -0.12946 0.17269 111 3PZ 0.32274 0.20095 0.00165 0.24915 0.19644 112 4XX -0.03714 0.00066 -0.00063 -0.04790 0.08662 113 4YY 0.01472 -0.02183 -0.01094 0.20154 0.05124 114 4ZZ 0.03348 0.01296 0.01292 -0.13286 -0.14689 115 4XY -0.00065 0.05655 0.00547 0.04790 -0.05449 116 4XZ 0.12915 0.07509 0.04105 -0.07504 -0.04493 117 4YZ 0.21144 0.06630 0.06006 0.10748 -0.20462 118 14 H 1S 0.10230 0.11402 0.05490 0.01360 0.05463 119 2S 0.14289 0.01875 0.21781 0.17249 -0.08191 120 15 H 1S 0.13086 -0.04111 0.04351 0.00965 0.03409 121 2S 0.13295 -0.18524 -0.02274 -0.03765 -0.05561 122 16 C 1S 0.02593 -0.00195 -0.01448 0.01469 0.00464 123 2S 0.33643 -0.04610 -0.26297 0.19169 0.08233 124 2PX 0.02974 -0.06848 -0.04866 0.04068 0.00003 125 2PY -0.00506 -0.00565 0.01055 -0.07045 0.04921 126 2PZ 0.05335 0.03425 0.02590 -0.06388 -0.05704 127 3S -1.45067 0.34952 0.94803 -0.57955 -0.13793 128 3PX 0.02144 0.41019 0.21793 -0.11523 0.01434 129 3PY 0.48953 0.20951 0.30298 0.12947 -0.17197 130 3PZ 0.32311 -0.20136 -0.00170 0.24907 0.19591 131 4XX -0.03703 -0.00069 0.00058 -0.04789 0.08655 132 4YY 0.01481 0.02180 0.01096 0.20157 0.05120 133 4ZZ 0.03329 -0.01290 -0.01289 -0.13292 -0.14682 134 4XY 0.00071 0.05658 0.00545 -0.04787 0.05447 135 4XZ 0.12914 -0.07521 -0.04113 -0.07506 -0.04509 136 4YZ -0.21144 0.06641 0.06015 -0.10743 0.20478 137 17 H 1S 0.10231 -0.11413 -0.05489 0.01345 0.05434 138 2S 0.14278 -0.01867 -0.21782 0.17252 -0.08211 139 18 H 1S 0.13102 0.04097 -0.04353 0.00958 0.03375 140 2S 0.13313 0.18517 0.02270 -0.03769 -0.05592 141 19 O 1S -0.00354 -0.02179 0.00016 0.05705 -0.00353 142 2S -0.06711 -0.45273 0.05970 0.82005 0.01007 143 2PX 0.13682 0.07069 -0.01648 0.03088 0.04635 144 2PY -0.08831 0.05006 -0.02751 -0.07828 -0.15138 145 2PZ 0.12580 0.05564 -0.10644 -0.02427 0.07609 146 3S 0.23686 1.24067 -0.04580 -2.75067 0.08994 147 3PX -0.73383 -0.35952 0.25323 -0.19720 -0.55418 148 3PY 0.42538 -0.15287 -0.05188 0.89597 0.48373 149 3PZ -0.60164 -0.22862 0.24521 -0.12238 -0.58463 150 4XX 0.00869 -0.20360 0.27269 0.14540 0.00283 151 4YY -0.08096 -0.11498 -0.10895 0.38280 -0.10195 152 4ZZ 0.02453 0.01760 -0.14056 0.03622 0.11397 153 4XY 0.01823 -0.13343 0.15328 0.04180 -0.14759 154 4XZ -0.05819 -0.10990 -0.00995 0.24447 -0.08146 155 4YZ -0.08771 0.15779 -0.29331 -0.07008 -0.05603 156 20 O 1S -0.00354 0.02180 -0.00014 0.05704 -0.00353 157 2S -0.06709 0.45284 -0.05948 0.81994 0.01016 158 2PX 0.13681 -0.07078 0.01649 0.03087 0.04633 159 2PY 0.08827 0.04999 -0.02748 0.07829 0.15142 160 2PZ 0.12576 -0.05571 0.10642 -0.02425 0.07609 161 3S 0.23669 -1.24107 0.04499 -2.75014 0.08988 162 3PX -0.73369 0.36008 -0.25327 -0.19721 -0.55400 163 3PY -0.42514 -0.15263 -0.05213 -0.89583 -0.48360 164 3PZ -0.60152 0.22906 -0.24523 -0.12256 -0.58450 165 4XX 0.00876 0.20356 -0.27267 0.14544 0.00296 166 4YY -0.08101 0.11503 0.10914 0.38269 -0.10206 167 4ZZ 0.02452 -0.01755 0.14052 0.03620 0.11397 168 4XY -0.01820 -0.13345 0.15333 -0.04187 0.14758 169 4XZ -0.05819 0.10996 0.01008 0.24448 -0.08129 170 4YZ 0.08770 0.15774 -0.29332 0.07023 0.05609 171 21 C 1S -0.04133 0.00001 0.00000 -0.05846 -0.02176 172 2S -0.49555 0.00015 -0.00008 -0.84510 -0.20399 173 2PX 0.01203 -0.00001 -0.00001 -0.02730 -0.06454 174 2PY 0.00004 -0.01600 -0.08178 0.00004 0.00005 175 2PZ -0.09206 0.00004 -0.00003 -0.07450 -0.13688 176 3S 2.24359 -0.00071 0.00040 3.62918 1.59538 177 3PX -0.26798 0.00010 -0.00007 -0.60225 -0.20653 178 3PY 0.00009 0.03159 -0.23339 0.00014 0.00009 179 3PZ -0.11181 0.00000 -0.00010 -0.76147 0.11171 180 4XX 0.02132 -0.00001 -0.00003 -0.00184 -0.11157 181 4YY 0.05037 -0.00002 0.00003 0.14151 0.23103 182 4ZZ -0.03712 0.00002 0.00000 -0.11813 -0.09470 183 4XY -0.00004 0.03202 -0.10560 -0.00003 -0.00001 184 4XZ -0.01873 0.00004 -0.00001 0.19775 -0.22700 185 4YZ 0.00004 -0.04265 0.13029 0.00003 0.00003 186 22 H 1S -0.18729 0.00007 -0.00001 -0.12664 -0.17703 187 2S -0.33603 0.00010 -0.00003 -0.33256 -0.27287 188 23 H 1S -0.23759 0.00008 -0.00002 -0.28536 -0.09737 189 2S -0.17540 0.00004 -0.00003 -0.31584 -0.10224 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77089 1.79419 1.86001 1.87778 1 1 C 1S 0.01121 0.00161 0.00062 0.01332 0.01749 2 2S 0.12790 -0.04620 0.03934 -0.04278 0.13387 3 2PX -0.01438 0.02879 0.06885 -0.03678 0.04030 4 2PY 0.00455 -0.10434 -0.07965 -0.10485 0.01528 5 2PZ -0.01999 0.05754 0.12895 -0.06136 0.05684 6 3S -0.66110 0.03779 0.15153 -1.12885 -0.50261 7 3PX -0.42113 -0.01451 0.38247 -0.36612 -0.20986 8 3PY -0.18810 0.12040 0.49039 -0.44255 0.04652 9 3PZ -0.38477 -0.05050 0.43198 -0.50687 -0.15012 10 4XX -0.00176 -0.02479 0.17804 -0.03272 0.00842 11 4YY -0.01875 0.17841 -0.02463 -0.12601 0.01553 12 4ZZ -0.02495 -0.15693 -0.15852 0.13243 0.04056 13 4XY -0.03984 0.08699 0.00660 0.05160 0.00715 14 4XZ 0.11753 -0.10992 -0.22747 0.01528 -0.28995 15 4YZ 0.01840 0.01902 -0.20110 -0.00360 -0.00603 16 2 C 1S 0.02083 0.00893 0.01303 -0.01184 -0.00029 17 2S 0.21972 -0.15010 0.42500 0.02935 -0.08287 18 2PX -0.01567 -0.10627 0.05183 0.04976 -0.09431 19 2PY -0.08107 -0.01616 0.17805 0.05532 0.03127 20 2PZ -0.16315 -0.16008 0.07988 0.02012 -0.01121 21 3S -1.44471 0.16665 -1.04032 0.80936 0.31629 22 3PX -0.50910 0.19387 0.05030 -0.53067 0.05444 23 3PY -0.00395 0.12648 -1.23977 0.64399 0.40509 24 3PZ -0.64820 0.22930 -0.24859 0.03773 -0.19188 25 4XX -0.03789 0.00116 0.03394 0.00819 0.15842 26 4YY 0.00264 -0.04581 -0.07298 -0.12199 -0.12119 27 4ZZ -0.01895 0.08852 0.02364 0.11683 0.04443 28 4XY -0.13079 0.12444 0.15849 -0.36446 0.14583 29 4XZ 0.14287 0.03968 -0.01974 -0.33675 -0.15233 30 4YZ -0.03590 0.24410 -0.06017 -0.09692 -0.01498 31 3 C 1S -0.02082 0.00895 0.01306 0.01184 -0.00027 32 2S -0.21946 -0.15002 0.42533 -0.02969 -0.08270 33 2PX 0.01549 -0.10631 0.05178 -0.04968 -0.09435 34 2PY -0.08134 0.01628 -0.17801 0.05549 -0.03123 35 2PZ 0.16308 -0.16024 0.07976 -0.02021 -0.01128 36 3S 1.44364 0.16590 -1.04301 -0.80889 0.31471 37 3PX 0.50947 0.19337 0.05057 0.53080 0.05495 38 3PY -0.00201 -0.12674 1.24072 0.64343 -0.40428 39 3PZ 0.64801 0.22881 -0.24917 -0.03703 -0.19191 40 4XX 0.03787 0.00107 0.03388 -0.00855 0.15835 41 4YY -0.00260 -0.04570 -0.07293 0.12220 -0.12112 42 4ZZ 0.01896 0.08845 0.02358 -0.11676 0.04440 43 4XY -0.13110 -0.12424 -0.15875 -0.36423 -0.14621 44 4XZ -0.14278 0.03969 -0.01932 0.33698 -0.15195 45 4YZ -0.03612 -0.24405 0.06025 -0.09699 0.01482 46 4 C 1S -0.01122 0.00162 0.00062 -0.01334 0.01747 47 2S -0.12814 -0.04605 0.03929 0.04246 0.13393 48 2PX 0.01444 0.02878 0.06882 0.03661 0.04034 49 2PY 0.00484 0.10434 0.07952 -0.10489 -0.01546 50 2PZ 0.02013 0.05754 0.12894 0.06122 0.05691 51 3S 0.66163 0.03668 0.15279 1.12954 -0.50128 52 3PX 0.42180 -0.01511 0.38277 0.36609 -0.20941 53 3PY -0.18928 -0.11991 -0.49109 -0.44224 -0.04671 54 3PZ 0.38552 -0.05120 0.43258 0.50665 -0.14954 55 4XX 0.00201 -0.02479 0.17810 0.03257 0.00841 56 4YY 0.01891 0.17840 -0.02463 0.12611 0.01567 57 4ZZ 0.02453 -0.15697 -0.15860 -0.13248 0.04044 58 4XY -0.04002 -0.08691 -0.00652 0.05160 -0.00699 59 4XZ -0.11782 -0.10980 -0.22734 -0.01469 -0.28998 60 4YZ 0.01854 -0.01898 0.20115 -0.00361 0.00607 61 5 H 1S -0.12063 0.05688 0.39233 -0.13925 0.12559 62 2S -0.17637 0.00027 0.22478 -0.18618 -0.04276 63 6 H 1S 0.12112 0.05669 0.39244 0.13885 0.12575 64 2S 0.17683 -0.00003 0.22499 0.18602 -0.04262 65 7 C 1S -0.00438 0.00093 -0.01067 0.00721 0.01815 66 2S 0.02510 -0.01288 -0.11723 0.15393 0.34234 67 2PX -0.00486 -0.01377 -0.05844 -0.03458 0.09214 68 2PY 0.10173 -0.04666 -0.07247 0.00407 -0.02094 69 2PZ 0.09576 -0.03150 -0.02692 0.01802 0.19957 70 3S -0.55917 0.02122 -0.05551 -0.62416 -0.43737 71 3PX -0.66872 0.11356 0.00089 -0.02063 -0.01792 72 3PY -0.83862 0.08815 0.39910 -0.30300 0.01117 73 3PZ -0.98661 0.07822 0.28759 -0.09397 -0.18489 74 4XX 0.00615 0.01902 0.05973 0.01994 -0.08686 75 4YY 0.01857 0.02047 -0.03289 -0.00552 0.11508 76 4ZZ -0.08155 -0.05417 -0.03534 -0.03319 -0.06616 77 4XY -0.10625 0.07393 0.16397 -0.04420 -0.20445 78 4XZ 0.09141 0.07366 -0.11058 -0.00121 -0.13700 79 4YZ -0.02593 0.05059 0.00500 0.04269 -0.26332 80 8 H 1S -0.17732 -0.04766 0.09557 0.00909 0.26072 81 2S -0.60102 0.10223 0.21705 -0.01297 -0.08187 82 9 C 1S 0.00437 0.00094 -0.01068 -0.00722 0.01815 83 2S -0.02508 -0.01281 -0.11723 -0.15432 0.34199 84 2PX 0.00479 -0.01378 -0.05846 0.03453 0.09225 85 2PY 0.10181 0.04658 0.07233 0.00404 0.02090 86 2PZ -0.09579 -0.03141 -0.02685 -0.01819 0.19954 87 3S 0.55940 0.02045 -0.05576 0.62476 -0.43610 88 3PX 0.66891 0.11298 0.00032 0.02074 -0.01800 89 3PY -0.83880 -0.08736 -0.39872 -0.30281 -0.01150 90 3PZ 0.98653 0.07733 0.28689 0.09404 -0.18455 91 4XX -0.00620 0.01905 0.05969 -0.01985 -0.08683 92 4YY -0.01849 0.02050 -0.03283 0.00549 0.11499 93 4ZZ 0.08143 -0.05429 -0.03541 0.03316 -0.06603 94 4XY -0.10613 -0.07384 -0.16385 -0.04431 0.20443 95 4XZ -0.09129 0.07372 -0.11052 0.00142 -0.13705 96 4YZ -0.02611 -0.05057 -0.00495 0.04259 0.26344 97 10 H 1S 0.17716 -0.04778 0.09548 -0.00926 0.26072 98 2S 0.60108 0.10172 0.21662 0.01292 -0.08186 99 11 H 1S -0.13482 0.06212 -0.09438 -0.13472 0.14743 100 2S -0.17828 -0.00710 -0.38270 -0.15256 0.13365 101 12 H 1S 0.13452 0.06200 -0.09445 0.13472 0.14745 102 2S 0.17745 -0.00727 -0.38264 0.15268 0.13379 103 13 C 1S 0.12517 -0.00040 -0.00851 -0.00077 -0.00965 104 2S 1.56374 0.14078 -0.14236 -0.27124 -0.08527 105 2PX 0.02245 0.05757 0.02213 0.12185 0.03203 106 2PY 0.06201 -0.22717 0.09258 0.00460 -0.05461 107 2PZ -0.12563 0.09404 0.00634 0.05121 0.02301 108 3S -5.60504 -0.22194 0.62063 0.87222 0.29402 109 3PX -0.03132 -0.14680 -0.25702 -1.41125 -0.03019 110 3PY 0.91703 0.24858 -0.20225 -0.29284 0.22980 111 3PZ 0.81718 0.02732 -0.31838 -0.05388 0.08174 112 4XX 0.02084 0.10455 -0.10927 -0.23054 0.11886 113 4YY -0.02781 -0.30971 -0.03434 -0.03627 -0.07208 114 4ZZ 0.05508 0.19210 0.16318 0.28336 -0.03557 115 4XY -0.00588 -0.11450 0.01455 0.26249 0.02221 116 4XZ 0.08606 0.09071 0.10690 0.01462 -0.06953 117 4YZ 0.13270 -0.16752 0.36412 0.03452 -0.02343 118 14 H 1S 0.43473 0.00243 -0.03728 0.28164 -0.05719 119 2S 0.33048 0.06379 0.15437 0.34541 -0.13399 120 15 H 1S 0.40223 -0.04117 -0.08488 -0.20793 -0.09666 121 2S 0.24804 -0.03889 -0.04000 -0.39225 -0.06920 122 16 C 1S -0.12519 -0.00029 -0.00840 0.00079 -0.00965 123 2S -1.56392 0.14220 -0.14087 0.27152 -0.08489 124 2PX -0.02243 0.05763 0.02203 -0.12188 0.03187 125 2PY 0.06205 0.22711 -0.09267 0.00468 0.05458 126 2PZ 0.12579 0.09397 0.00626 -0.05123 0.02294 127 3S 5.60590 -0.22690 0.61479 -0.87316 0.29276 128 3PX 0.03085 -0.14706 -0.25563 1.41135 -0.02854 129 3PY 0.91732 -0.24953 0.20136 -0.29277 -0.23016 130 3PZ -0.81759 0.02796 -0.31766 0.05388 0.08188 131 4XX -0.02101 0.10453 -0.10902 0.23054 0.11907 132 4YY 0.02742 -0.30980 -0.03426 0.03635 -0.07206 133 4ZZ -0.05451 0.19224 0.16287 -0.28348 -0.03583 134 4XY -0.00571 0.11444 -0.01433 0.26266 -0.02198 135 4XZ -0.08587 0.09079 0.10715 -0.01468 -0.06963 136 4YZ 0.13237 0.16727 -0.36435 0.03501 0.02337 137 17 H 1S -0.43472 0.00287 -0.03719 -0.28149 -0.05748 138 2S -0.33038 0.06414 0.15435 -0.34536 -0.13445 139 18 H 1S -0.40238 -0.04082 -0.08432 0.20811 -0.09645 140 2S -0.24801 -0.03873 -0.03928 0.39226 -0.06873 141 19 O 1S 0.01605 0.02679 0.00078 0.00054 0.00939 142 2S 0.12762 0.43372 0.07296 -0.01538 0.12945 143 2PX 0.01719 0.01194 -0.05323 0.01837 0.00220 144 2PY 0.04212 -0.02621 -0.06275 0.00854 -0.03897 145 2PZ -0.02563 -0.01218 0.00890 -0.00866 0.05845 146 3S -0.74963 -1.41931 -0.10790 -0.04145 -0.41780 147 3PX 0.02006 -0.14219 -0.02442 0.00800 0.09697 148 3PY 0.13132 0.46519 0.19548 0.00521 0.16541 149 3PZ -0.02614 -0.09728 -0.15995 0.01432 -0.09800 150 4XX -0.00925 0.05154 -0.01733 0.02089 0.00730 151 4YY 0.16028 0.18224 -0.03400 -0.01700 0.08550 152 4ZZ -0.01572 0.03329 0.09926 -0.00429 0.00958 153 4XY 0.02336 0.06685 -0.12537 -0.00408 -0.02795 154 4XZ -0.13648 0.16415 0.01428 -0.05729 -0.07932 155 4YZ 0.05578 -0.10450 0.00211 0.01793 0.15679 156 20 O 1S -0.01604 0.02680 0.00080 -0.00055 0.00938 157 2S -0.12738 0.43379 0.07327 0.01526 0.12932 158 2PX -0.01724 0.01197 -0.05326 -0.01835 0.00225 159 2PY 0.04208 0.02616 0.06273 0.00846 0.03896 160 2PZ 0.02559 -0.01222 0.00891 0.00861 0.05847 161 3S 0.74890 -1.41991 -0.10891 0.04164 -0.41735 162 3PX -0.01990 -0.14217 -0.02434 -0.00796 0.09677 163 3PY 0.13124 -0.46526 -0.19565 0.00544 -0.16531 164 3PZ 0.02633 -0.09736 -0.16002 -0.01412 -0.09807 165 4XX 0.00922 0.05156 -0.01735 -0.02087 0.00727 166 4YY -0.16018 0.18233 -0.03373 0.01694 0.08553 167 4ZZ 0.01579 0.03328 0.09923 0.00424 0.00950 168 4XY 0.02325 -0.06690 0.12529 -0.00416 0.02797 169 4XZ 0.13666 0.16399 0.01426 0.05741 -0.07931 170 4YZ 0.05575 0.10450 -0.00220 0.01806 -0.15679 171 21 C 1S 0.00000 -0.02977 0.01145 0.00001 -0.03005 172 2S -0.00006 -0.45862 0.14942 0.00005 -0.28450 173 2PX 0.00003 0.02921 -0.09250 0.00002 0.07302 174 2PY 0.10022 -0.00003 -0.00006 0.01890 0.00001 175 2PZ 0.00001 -0.06274 -0.04586 0.00000 0.02807 176 3S 0.00010 1.87829 0.00931 -0.00042 0.93777 177 3PX -0.00007 -0.31837 0.12480 0.00018 -0.72108 178 3PY 0.19503 -0.00003 -0.00014 -0.01323 -0.00002 179 3PZ -0.00010 -0.47313 0.13215 -0.00002 0.04953 180 4XX 0.00003 0.03864 -0.15260 0.00000 0.15355 181 4YY 0.00002 0.15513 0.19580 0.00012 -0.39597 182 4ZZ -0.00005 -0.17949 -0.04509 -0.00012 0.27176 183 4XY -0.09815 0.00004 0.00004 -0.03609 -0.00006 184 4XZ 0.00003 0.05057 -0.12548 -0.00006 0.20778 185 4YZ 0.00609 0.00004 0.00006 0.06807 -0.00005 186 22 H 1S 0.00004 -0.00295 0.01395 0.00016 -0.36274 187 2S 0.00004 -0.09475 -0.09021 0.00004 -0.08653 188 23 H 1S -0.00003 -0.20712 0.07898 0.00000 -0.03280 189 2S 0.00002 -0.14017 -0.06810 -0.00001 0.20161 136 137 138 139 140 V V V V V Eigenvalues -- 1.88534 1.90842 1.93561 1.95824 1.97652 1 1 C 1S 0.00129 -0.01174 0.00808 -0.00055 0.00030 2 2S -0.06142 -0.33200 -0.05935 -0.08515 0.04750 3 2PX -0.03103 -0.04515 0.02097 -0.05784 0.01303 4 2PY -0.04200 -0.10028 -0.08215 0.17771 0.07810 5 2PZ -0.02365 0.00542 0.01655 -0.05956 0.00784 6 3S -0.13794 0.61199 -0.13705 0.17764 -0.20609 7 3PX -0.05612 0.25426 -0.13867 0.34552 0.05878 8 3PY -0.15304 0.10506 0.10861 -0.33969 -0.05109 9 3PZ -0.19341 0.21529 -0.02331 0.46800 0.09407 10 4XX 0.01903 -0.15564 -0.20995 -0.10444 0.10910 11 4YY -0.03072 0.21576 0.20241 0.01466 -0.12265 12 4ZZ -0.00115 -0.14541 0.00760 0.05823 -0.00006 13 4XY 0.03812 -0.03270 0.01406 -0.09668 -0.19698 14 4XZ 0.06259 0.12714 -0.14358 -0.11625 0.04779 15 4YZ 0.01233 -0.14869 -0.00701 -0.15039 -0.20396 16 2 C 1S -0.00093 0.00090 -0.00047 0.02239 0.00863 17 2S 0.06231 -0.07407 -0.00391 0.45071 -0.13981 18 2PX 0.02043 0.03816 -0.06482 0.04135 0.10342 19 2PY -0.06494 0.02102 0.06637 0.15543 -0.12418 20 2PZ -0.04864 -0.01931 0.02271 0.05147 0.06877 21 3S -0.27083 -0.14566 0.11401 -1.31314 -0.14862 22 3PX -0.18392 0.20345 0.21472 0.07898 -0.24013 23 3PY 0.21497 -0.34619 0.24204 0.16916 0.17912 24 3PZ -0.03384 0.25699 -0.17276 -0.13906 -0.15929 25 4XX -0.03811 -0.09742 0.18857 0.25766 -0.00297 26 4YY 0.10529 -0.03107 -0.08204 -0.40740 0.00000 27 4ZZ -0.08164 0.07863 -0.04251 0.09329 -0.03662 28 4XY -0.04944 0.01422 0.29704 0.13373 -0.06835 29 4XZ 0.01287 0.25152 -0.00993 0.11373 0.09546 30 4YZ -0.07507 0.04742 -0.10435 -0.15460 -0.06201 31 3 C 1S 0.00093 0.00088 -0.00047 -0.02240 0.00846 32 2S -0.06237 -0.07426 -0.00413 -0.45080 -0.14161 33 2PX -0.02046 0.03816 -0.06485 -0.04123 0.10322 34 2PY -0.06496 -0.02099 -0.06617 0.15552 0.12441 35 2PZ 0.04862 -0.01929 0.02253 -0.05140 0.06938 36 3S 0.27078 -0.14493 0.11414 1.31342 -0.14299 37 3PX 0.18412 0.20335 0.21442 -0.07923 -0.23889 38 3PY 0.21519 0.34598 -0.24164 0.16948 -0.17794 39 3PZ 0.03384 0.25687 -0.17249 0.13908 -0.16120 40 4XX 0.03809 -0.09739 0.18804 -0.25775 -0.00259 41 4YY -0.10524 -0.03094 -0.08162 0.40749 0.00135 42 4ZZ 0.08160 0.07848 -0.04240 -0.09338 -0.03819 43 4XY -0.04951 -0.01414 -0.29690 0.13417 0.06853 44 4XZ -0.01277 0.25132 -0.00999 -0.11375 0.09535 45 4YZ -0.07513 -0.04731 0.10396 -0.15453 0.06325 46 4 C 1S -0.00130 -0.01173 0.00808 0.00055 0.00031 47 2S 0.06125 -0.33209 -0.05913 0.08538 0.04625 48 2PX 0.03099 -0.04516 0.02109 0.05788 0.01264 49 2PY -0.04194 0.10042 0.08226 0.17752 -0.07738 50 2PZ 0.02363 0.00539 0.01667 0.05959 0.00746 51 3S 0.13821 0.61166 -0.13706 -0.17792 -0.20386 52 3PX 0.05619 0.25406 -0.13895 -0.34545 0.05860 53 3PY -0.15319 -0.10521 -0.10880 -0.33952 0.04845 54 3PZ 0.19352 0.21507 -0.02370 -0.46800 0.09406 55 4XX -0.01913 -0.15558 -0.20985 0.10480 0.10955 56 4YY 0.03081 0.21562 0.20245 -0.01498 -0.12322 57 4ZZ 0.00113 -0.14533 0.00749 -0.05823 0.00007 58 4XY 0.03810 0.03264 -0.01393 -0.09661 0.19607 59 4XZ -0.06250 0.12723 -0.14348 0.11625 0.04859 60 4YZ 0.01236 0.14873 0.00686 -0.15034 0.20388 61 5 H 1S -0.10295 0.10259 0.07332 0.19718 0.17407 62 2S -0.07095 0.01805 -0.02615 0.03625 0.02129 63 6 H 1S 0.10294 0.10248 0.07316 -0.19711 0.17338 64 2S 0.07099 0.01803 -0.02619 -0.03617 0.02172 65 7 C 1S -0.00834 0.01017 -0.00142 -0.01408 -0.00148 66 2S -0.12234 0.02875 0.13484 -0.13352 0.21093 67 2PX 0.01877 0.08771 -0.07046 0.06267 0.12021 68 2PY -0.18556 0.00132 -0.00900 0.04380 -0.02250 69 2PZ 0.02114 0.05417 -0.04892 -0.02413 0.07393 70 3S -0.22281 0.10131 -0.25664 0.61524 0.17482 71 3PX 0.07278 -0.01352 0.06513 0.08255 -0.17772 72 3PY -0.80629 -0.07291 -0.04009 -0.01404 -0.29262 73 3PZ -0.63149 0.06614 -0.25022 0.35392 -0.34263 74 4XX 0.00754 0.04182 -0.13789 -0.01650 -0.10743 75 4YY -0.04543 0.02474 0.08117 0.04654 0.10528 76 4ZZ 0.03299 -0.02749 0.00746 0.00816 -0.01190 77 4XY 0.27381 -0.03982 -0.00619 0.03157 0.09437 78 4XZ 0.17033 -0.18001 0.14904 -0.05900 -0.22134 79 4YZ 0.05624 -0.13139 0.22154 -0.02825 0.22518 80 8 H 1S -0.36617 0.12234 -0.22667 -0.01823 -0.25911 81 2S -0.35122 -0.04390 0.01600 0.05899 -0.19269 82 9 C 1S 0.00835 0.01018 -0.00142 0.01408 -0.00139 83 2S 0.12244 0.02919 0.13454 0.13342 0.21422 84 2PX -0.01877 0.08759 -0.07042 -0.06258 0.12010 85 2PY -0.18558 -0.00126 0.00907 0.04384 0.02212 86 2PZ -0.02118 0.05424 -0.04889 0.02421 0.07456 87 3S 0.22268 0.09919 -0.25596 -0.61516 0.16615 88 3PX -0.07281 -0.01368 0.06487 -0.08260 -0.17713 89 3PY -0.80634 0.07376 0.04023 -0.01421 0.29405 90 3PZ 0.63125 0.06513 -0.25067 -0.35362 -0.34487 91 4XX -0.00754 0.04176 -0.13777 0.01662 -0.10815 92 4YY 0.04542 0.02467 0.08119 -0.04660 0.10593 93 4ZZ -0.03297 -0.02745 0.00735 -0.00819 -0.01187 94 4XY 0.27387 0.03983 0.00608 0.03156 -0.09337 95 4XZ -0.17028 -0.17980 0.14911 0.05878 -0.22193 96 4YZ 0.05625 0.13135 -0.22152 -0.02802 -0.22529 97 10 H 1S 0.36613 0.12218 -0.22683 0.01853 -0.25838 98 2S 0.35119 -0.04419 0.01570 -0.05894 -0.19301 99 11 H 1S 0.00722 -0.00969 0.16404 -0.51612 0.04151 100 2S -0.15110 -0.14775 0.07186 -0.05859 0.06058 101 12 H 1S -0.00726 -0.00955 0.16450 0.51587 0.04340 102 2S 0.15100 -0.14776 0.07188 0.05845 0.06123 103 13 C 1S 0.03184 0.03099 0.00552 0.00094 -0.01535 104 2S 0.31296 -0.12493 -0.24113 -0.14929 -0.04512 105 2PX 0.02999 0.00920 -0.06670 -0.02873 -0.05584 106 2PY -0.00271 0.08247 0.11094 0.10592 -0.05530 107 2PZ -0.01176 0.02290 0.01425 0.08718 0.03099 108 3S -1.12388 -0.29520 0.19026 0.13736 0.32722 109 3PX -0.19271 -0.10194 -0.10142 0.52023 0.16802 110 3PY 0.21081 -0.29200 -0.05808 -0.60684 0.18088 111 3PZ 0.16974 -0.03773 0.05734 -0.36513 -0.12748 112 4XX -0.01102 -0.29051 -0.00258 -0.07564 0.10334 113 4YY -0.02386 0.32143 0.22704 -0.05298 -0.18748 114 4ZZ 0.03323 -0.02367 -0.18616 0.16051 0.08904 115 4XY -0.01942 -0.13197 -0.24616 -0.05104 -0.00597 116 4XZ 0.06175 0.21206 -0.09419 0.16619 -0.05303 117 4YZ -0.00767 -0.04110 0.01615 0.30079 -0.02989 118 14 H 1S 0.12395 0.25369 0.17356 -0.12599 -0.08074 119 2S 0.13141 -0.00171 -0.06385 0.03149 -0.07963 120 15 H 1S 0.09043 0.22362 -0.12151 0.12720 -0.08459 121 2S -0.01339 -0.03382 -0.02093 0.28869 0.07757 122 16 C 1S -0.03183 0.03103 0.00553 -0.00095 -0.01522 123 2S -0.31309 -0.12476 -0.24055 0.14962 -0.04559 124 2PX -0.03002 0.00931 -0.06667 0.02881 -0.05571 125 2PY -0.00277 -0.08243 -0.11086 0.10609 0.05555 126 2PZ 0.01177 0.02295 0.01399 -0.08719 0.03175 127 3S 1.12395 -0.29610 0.18900 -0.13752 0.32519 128 3PX 0.19262 -0.10265 -0.10219 -0.52025 0.16937 129 3PY 0.21096 0.29171 0.05731 -0.60702 -0.18284 130 3PZ -0.16979 -0.03764 0.05847 0.36511 -0.12932 131 4XX 0.01088 -0.29055 -0.00247 0.07560 0.10337 132 4YY 0.02404 0.32139 0.22714 0.05252 -0.18787 133 4ZZ -0.03326 -0.02358 -0.18642 -0.16004 0.08950 134 4XY -0.01925 0.13195 0.24596 -0.05121 0.00749 135 4XZ -0.06171 0.21226 -0.09449 -0.16619 -0.05221 136 4YZ -0.00762 0.04125 -0.01577 0.30068 0.03043 137 17 H 1S -0.12378 0.25395 0.17380 0.12582 -0.08079 138 2S -0.13147 -0.00145 -0.06383 -0.03136 -0.07965 139 18 H 1S -0.09039 0.22366 -0.12169 -0.12718 -0.08383 140 2S 0.01339 -0.03396 -0.02133 -0.28875 0.07789 141 19 O 1S -0.01508 0.01040 -0.01791 -0.01365 -0.01441 142 2S 0.01771 0.26971 -0.24354 0.03229 0.28771 143 2PX -0.00857 -0.05238 0.06135 0.03507 -0.05811 144 2PY -0.21165 -0.03264 0.02567 -0.07739 -0.09231 145 2PZ 0.05542 -0.00188 -0.07242 0.09214 -0.13671 146 3S 0.17660 -0.76108 0.83137 0.28163 -0.27488 147 3PX 0.05457 0.15206 -0.20864 -0.15319 -0.06858 148 3PY 0.29769 0.19171 -0.27840 0.07089 0.02725 149 3PZ -0.14134 -0.01412 0.20851 -0.18090 0.27714 150 4XX 0.07846 0.05577 -0.05240 -0.00805 -0.03676 151 4YY -0.44200 0.11111 -0.10653 -0.08115 0.07360 152 4ZZ 0.29936 -0.01677 0.01173 0.03817 0.05491 153 4XY -0.24524 -0.00652 0.11411 0.05707 0.15843 154 4XZ 0.17122 -0.00821 -0.07730 0.04333 -0.21486 155 4YZ -0.12702 0.06817 -0.13198 0.02416 -0.12452 156 20 O 1S 0.01508 0.01041 -0.01791 0.01368 -0.01447 157 2S -0.01770 0.27002 -0.24379 -0.03195 0.28986 158 2PX 0.00857 -0.05246 0.06138 -0.03515 -0.05734 159 2PY -0.21165 0.03273 -0.02569 -0.07732 0.09348 160 2PZ -0.05547 -0.00190 -0.07251 -0.09207 -0.13567 161 3S -0.17660 -0.76207 0.83169 -0.28275 -0.27875 162 3PX -0.05458 0.15241 -0.20873 0.15339 -0.06852 163 3PY 0.29770 -0.19200 0.27843 0.07042 -0.02866 164 3PZ 0.14142 -0.01409 0.20866 0.18061 0.27610 165 4XX -0.07847 0.05582 -0.05238 0.00811 -0.03644 166 4YY 0.44207 0.11112 -0.10669 0.08128 0.07370 167 4ZZ -0.29941 -0.01668 0.01180 -0.03814 0.05524 168 4XY -0.24525 0.00659 -0.11393 0.05722 -0.15981 169 4XZ -0.17126 -0.00813 -0.07743 -0.04325 -0.21512 170 4YZ -0.12687 -0.06808 0.13197 0.02406 0.12346 171 21 C 1S 0.00000 -0.01995 0.01313 -0.00001 -0.02276 172 2S -0.00005 -0.21817 0.13210 -0.00013 -0.06183 173 2PX 0.00002 0.01870 0.04900 -0.00002 -0.00807 174 2PY -0.04620 -0.00001 0.00006 0.10073 -0.00104 175 2PZ 0.00000 -0.00155 -0.00198 0.00000 -0.03359 176 3S 0.00008 0.83136 -0.80850 0.00067 0.47140 177 3PX -0.00005 -0.40623 0.51732 -0.00036 0.37573 178 3PY -0.19169 0.00002 0.00001 -0.04589 0.00061 179 3PZ -0.00004 -0.04819 -0.11543 0.00005 -0.39550 180 4XX 0.00003 0.08994 0.10175 -0.00004 0.28099 181 4YY -0.00005 -0.16363 -0.00987 -0.00001 -0.30432 182 4ZZ 0.00003 0.09569 -0.09591 0.00007 0.02628 183 4XY 0.05571 0.00002 0.00007 0.16918 -0.00136 184 4XZ 0.00001 0.10489 -0.11037 0.00009 -0.07872 185 4YZ 0.10776 -0.00005 0.00004 0.09147 -0.00148 186 22 H 1S -0.00001 -0.16464 0.21636 -0.00013 0.02266 187 2S 0.00001 -0.10733 0.17346 -0.00014 0.12475 188 23 H 1S -0.00002 -0.05472 -0.13271 0.00006 -0.38091 189 2S 0.00001 0.06044 -0.06758 0.00004 -0.19195 141 142 143 144 145 V V V V V Eigenvalues -- 1.97838 1.98101 2.00054 2.01937 2.04160 1 1 C 1S 0.00030 0.00209 0.01314 -0.00284 0.01247 2 2S -0.16836 -0.20901 0.04749 -0.06075 0.08286 3 2PX -0.04708 -0.07233 -0.00703 -0.02303 0.00575 4 2PY -0.09987 -0.07485 0.11710 0.01895 0.06560 5 2PZ -0.04779 -0.07082 0.05063 0.02864 0.03878 6 3S 0.34212 0.16112 -0.65756 0.06140 -0.45327 7 3PX -0.01797 -0.05741 -0.13786 0.11163 -0.18132 8 3PY 0.37262 0.35368 -0.05285 0.05202 -0.10240 9 3PZ 0.00224 -0.00182 -0.09393 0.08027 -0.20335 10 4XX 0.05243 0.02196 0.08289 0.06096 0.03497 11 4YY -0.05993 -0.07518 -0.10621 -0.08431 -0.02090 12 4ZZ 0.01076 0.04638 0.05033 0.04575 0.01063 13 4XY 0.10835 0.11631 -0.24342 -0.02822 -0.08004 14 4XZ 0.10180 0.07863 -0.08651 0.00268 -0.14117 15 4YZ 0.01515 -0.05122 -0.32325 -0.08100 -0.12308 16 2 C 1S -0.02234 -0.02588 -0.01441 -0.00222 -0.00016 17 2S -0.24388 -0.16050 -0.71185 0.00312 -0.31267 18 2PX -0.02979 0.00249 0.05452 0.04534 -0.01670 19 2PY -0.04194 0.00824 -0.15628 -0.01485 -0.08942 20 2PZ 0.06768 0.13065 0.08246 0.04350 -0.02943 21 3S 0.71120 0.76850 1.44814 -0.11384 0.58129 22 3PX 0.14714 0.12372 -0.01445 -0.00469 -0.12304 23 3PY -0.17750 0.01927 0.63539 -0.17892 0.64197 24 3PZ -0.23545 -0.47739 -0.12623 -0.17878 0.01685 25 4XX 0.02463 0.15909 0.02126 -0.03446 0.00176 26 4YY 0.19629 0.07318 -0.15631 0.05914 -0.07031 27 4ZZ -0.20064 -0.23523 0.14225 -0.05463 0.11677 28 4XY -0.03921 0.02465 -0.10299 0.07687 0.00347 29 4XZ -0.01616 -0.02107 0.03524 0.07355 -0.00928 30 4YZ -0.14691 -0.26568 -0.05065 -0.06670 -0.00900 31 3 C 1S 0.02240 0.02589 -0.01446 -0.00220 -0.00017 32 2S 0.24222 0.15976 -0.71214 0.00319 -0.31270 33 2PX 0.03064 -0.00233 0.05457 0.04534 -0.01667 34 2PY -0.04080 0.00857 0.15624 0.01483 0.08941 35 2PZ -0.06714 -0.13060 0.08273 0.04344 -0.02935 36 3S -0.71145 -0.76780 1.44945 -0.11405 0.58147 37 3PX -0.14911 -0.12405 -0.01440 -0.00480 -0.12294 38 3PY -0.17935 0.01870 -0.63500 0.17858 -0.64166 39 3PZ 0.23430 0.47756 -0.12727 -0.17856 0.01659 40 4XX -0.02474 -0.15924 0.02147 -0.03448 0.00181 41 4YY -0.19636 -0.07323 -0.15612 0.05897 -0.07020 42 4ZZ 0.20052 0.23536 0.14183 -0.05443 0.11662 43 4XY -0.03850 0.02502 0.10303 -0.07689 -0.00353 44 4XZ 0.01691 0.02120 0.03521 0.07354 -0.00926 45 4YZ -0.14657 -0.26577 0.05108 0.06659 0.00908 46 4 C 1S -0.00029 -0.00208 0.01314 -0.00284 0.01247 47 2S 0.16878 0.20911 0.04694 -0.06053 0.08271 48 2PX 0.04718 0.07234 -0.00721 -0.02298 0.00571 49 2PY -0.10058 -0.07507 -0.11691 -0.01904 -0.06556 50 2PZ 0.04790 0.07089 0.05045 0.02869 0.03874 51 3S -0.34408 -0.16154 -0.65651 0.06063 -0.45268 52 3PX 0.01844 0.05758 -0.13778 0.11144 -0.18117 53 3PY 0.37312 0.35387 0.05181 -0.05158 0.10215 54 3PZ -0.00153 0.00191 -0.09368 0.08003 -0.20315 55 4XX -0.05143 -0.02163 0.08301 0.06096 0.03499 56 4YY 0.05886 0.07491 -0.10654 -0.08428 -0.02097 57 4ZZ -0.01078 -0.04647 0.05054 0.04570 0.01070 58 4XY 0.11012 0.11677 0.24317 0.02829 0.07998 59 4XZ -0.10146 -0.07860 -0.08624 0.00261 -0.14110 60 4YZ 0.01707 -0.05065 0.32328 0.08099 0.12312 61 5 H 1S -0.09497 -0.05798 0.30287 0.06114 0.12987 62 2S 0.06166 0.04391 -0.07940 0.02745 -0.10687 63 6 H 1S 0.09659 0.05843 0.30273 0.06121 0.12984 64 2S -0.06158 -0.04396 -0.07920 0.02732 -0.10678 65 7 C 1S 0.01324 0.01663 0.00847 0.00491 0.00220 66 2S 0.43806 0.27170 -0.04443 0.16478 0.30814 67 2PX -0.00898 -0.12696 -0.12059 -0.04870 -0.03441 68 2PY 0.04907 -0.03950 -0.09398 0.20063 0.19568 69 2PZ 0.08677 -0.02059 -0.04856 0.05660 -0.01685 70 3S -1.16063 -1.15449 -0.52408 -0.20942 -0.08198 71 3PX 0.05043 0.25864 0.27712 0.15646 0.01623 72 3PY -0.20680 0.00819 0.39404 -0.09560 -0.43808 73 3PZ -0.30911 -0.16949 0.07150 0.09142 -0.23716 74 4XX -0.08940 -0.08102 -0.09502 0.33024 0.02772 75 4YY 0.07889 -0.05453 0.18172 -0.35599 -0.29935 76 4ZZ 0.00897 0.07435 -0.14915 0.05701 0.28470 77 4XY -0.12857 -0.00521 -0.07231 -0.12476 0.02136 78 4XZ -0.08534 0.09648 0.23364 0.06510 0.17927 79 4YZ 0.02072 0.02352 -0.11076 -0.25490 0.18325 80 8 H 1S 0.09471 0.07571 0.16447 0.28148 -0.27926 81 2S -0.05070 0.07065 0.21017 -0.03570 -0.09321 82 9 C 1S -0.01325 -0.01664 0.00851 0.00491 0.00220 83 2S -0.43677 -0.27188 -0.04374 0.16468 0.30814 84 2PX 0.00979 0.12697 -0.12071 -0.04869 -0.03443 85 2PY 0.04938 -0.03941 0.09399 -0.20063 -0.19566 86 2PZ -0.08627 0.02055 -0.04849 0.05653 -0.01691 87 3S 1.16191 1.15484 -0.52621 -0.20954 -0.08175 88 3PX -0.05163 -0.25864 0.27754 0.15624 0.01651 89 3PY -0.20495 0.00817 -0.39403 0.09593 0.43784 90 3PZ 0.30671 0.16959 0.07127 0.09130 -0.23692 91 4XX 0.08847 0.08093 -0.09517 0.33029 0.02769 92 4YY -0.07787 0.05467 0.18170 -0.35610 -0.29931 93 4ZZ -0.00919 -0.07442 -0.14902 0.05706 0.28469 94 4XY -0.12931 -0.00531 0.07242 0.12471 -0.02140 95 4XZ 0.08381 -0.09649 0.23358 0.06520 0.17923 96 4YZ 0.01914 0.02353 0.11076 0.25482 -0.18337 97 10 H 1S -0.09652 -0.07578 0.16473 0.28138 -0.27921 98 2S 0.04941 -0.07063 0.21030 -0.03579 -0.09311 99 11 H 1S 0.26719 0.11427 0.07283 -0.05698 0.14400 100 2S 0.08944 0.06286 0.06729 -0.07643 0.16280 101 12 H 1S -0.26679 -0.11420 0.07322 -0.05722 0.14415 102 2S -0.08891 -0.06279 0.06749 -0.07653 0.16293 103 13 C 1S 0.01810 0.02102 0.01873 -0.00579 0.00655 104 2S -0.03485 -0.17856 0.10136 -0.02134 -0.13095 105 2PX 0.01991 0.00586 0.00914 -0.03796 0.01764 106 2PY -0.03406 -0.02577 -0.06329 0.02082 -0.02107 107 2PZ 0.08638 0.14536 0.05686 -0.00169 0.07398 108 3S -0.33436 -0.09299 -0.61323 0.16369 -0.07762 109 3PX 0.13498 0.39242 0.03444 -0.06048 0.12346 110 3PY 0.28756 0.07650 0.01299 -0.01467 0.08603 111 3PZ -0.17811 -0.39854 0.17312 -0.07529 0.00382 112 4XX 0.01365 -0.06816 -0.03371 0.02152 -0.05647 113 4YY -0.05038 -0.06903 -0.00790 -0.03813 0.05096 114 4ZZ 0.04496 0.16871 0.06957 0.01609 0.03155 115 4XY -0.18416 -0.21446 -0.05176 -0.10348 0.03719 116 4XZ 0.09369 0.20571 0.01138 -0.03184 0.00571 117 4YZ -0.08449 0.00991 -0.10399 0.04272 -0.13139 118 14 H 1S 0.00087 -0.01225 0.10611 0.03097 0.01853 119 2S 0.01050 -0.11445 0.02933 0.04756 -0.10339 120 15 H 1S 0.08675 0.16863 0.05724 -0.08964 0.07390 121 2S 0.02248 0.12248 0.03638 0.02516 0.02160 122 16 C 1S -0.01819 -0.02100 0.01877 -0.00580 0.00656 123 2S 0.03453 0.17859 0.10101 -0.02118 -0.13109 124 2PX -0.02030 -0.00585 0.00920 -0.03797 0.01764 125 2PY -0.03358 -0.02564 0.06334 -0.02086 0.02109 126 2PZ -0.08608 -0.14526 0.05715 -0.00180 0.07408 127 3S 0.33626 0.09242 -0.61363 0.16375 -0.07760 128 3PX -0.13368 -0.39231 0.03477 -0.06074 0.12381 129 3PY 0.28620 0.07642 -0.01328 0.01489 -0.08620 130 3PZ 0.17723 0.39854 0.17253 -0.07501 0.00351 131 4XX -0.01313 0.06780 -0.03384 0.02150 -0.05648 132 4YY 0.04904 0.06897 -0.00807 -0.03807 0.05088 133 4ZZ -0.04408 -0.16826 0.06993 0.01604 0.03165 134 4XY -0.18412 -0.21444 0.05215 0.10333 -0.03705 135 4XZ -0.09399 -0.20563 0.01172 -0.03190 0.00577 136 4YZ -0.08406 0.01013 0.10401 -0.04277 0.13143 137 17 H 1S -0.00131 0.01242 0.10618 0.03101 0.01850 138 2S -0.01108 0.11450 0.02928 0.04764 -0.10354 139 18 H 1S -0.08720 -0.16841 0.05746 -0.08970 0.07397 140 2S -0.02187 -0.12243 0.03648 0.02510 0.02171 141 19 O 1S -0.00905 0.01999 -0.00314 0.02232 0.00281 142 2S 0.28805 0.06892 -0.39962 0.05191 0.17517 143 2PX 0.11770 -0.16888 0.06288 0.24742 0.05483 144 2PY -0.16582 0.14820 0.06934 -0.00235 -0.03525 145 2PZ 0.14119 -0.09044 0.01792 0.08266 0.12265 146 3S -0.50511 -0.47942 0.83475 -0.45838 -0.38188 147 3PX -0.01646 0.37174 -0.07086 -0.42618 -0.07621 148 3PY 0.19406 -0.08815 -0.17946 0.20334 0.08831 149 3PZ -0.14148 0.15455 0.01036 -0.01446 -0.29302 150 4XX 0.05284 -0.08549 0.01654 -0.09488 0.10442 151 4YY 0.00554 0.19266 -0.13291 -0.01320 0.09061 152 4ZZ 0.04000 -0.03397 -0.04853 0.18365 -0.14711 153 4XY 0.19238 -0.03967 -0.06295 0.26877 -0.02653 154 4XZ -0.04051 0.11386 0.08630 0.02820 -0.01750 155 4YZ 0.14726 -0.09463 -0.06436 -0.06528 0.22759 156 20 O 1S 0.00894 -0.01999 -0.00314 0.02233 0.00281 157 2S -0.28628 -0.06886 -0.39935 0.05194 0.17507 158 2PX -0.11819 0.16877 0.06287 0.24741 0.05479 159 2PY -0.16517 0.14818 -0.06934 0.00236 0.03516 160 2PZ -0.14223 0.09045 0.01797 0.08263 0.12265 161 3S 0.50387 0.47934 0.83407 -0.45849 -0.38163 162 3PX 0.01619 -0.37149 -0.07060 -0.42618 -0.07617 163 3PY 0.19407 -0.08809 0.17943 -0.20344 -0.08811 164 3PZ 0.14355 -0.15457 0.01041 -0.01448 -0.29304 165 4XX -0.05305 0.08559 0.01653 -0.09486 0.10435 166 4YY -0.00513 -0.19260 -0.13277 -0.01327 0.09072 167 4ZZ -0.03967 0.03381 -0.04854 0.18371 -0.14721 168 4XY 0.19143 -0.03949 0.06275 -0.26871 0.02654 169 4XZ 0.03907 -0.11385 0.08636 0.02813 -0.01747 170 4YZ 0.14815 -0.09474 0.06428 0.06527 -0.22753 171 21 C 1S -0.00006 0.00000 0.03155 -0.02234 -0.03147 172 2S -0.00018 0.00001 0.08924 0.02839 -0.02702 173 2PX 0.00001 0.00000 0.09464 -0.04565 -0.12537 174 2PY 0.29435 -0.17855 -0.00006 0.00002 0.00004 175 2PZ -0.00003 0.00001 0.03844 -0.15602 -0.01715 176 3S 0.00106 -0.00014 -0.97399 0.82026 0.86618 177 3PX 0.00124 -0.00014 0.03282 0.54405 -0.39813 178 3PY -0.16735 0.13989 0.00003 0.00003 -0.00006 179 3PZ -0.00127 0.00015 0.15120 -0.47364 0.46208 180 4XX 0.00090 -0.00008 -0.04339 0.31224 -0.24921 181 4YY -0.00108 0.00008 0.15806 -0.06856 -0.06597 182 4ZZ 0.00017 -0.00002 -0.12891 -0.19937 0.34014 183 4XY 0.39321 -0.32304 -0.00007 0.00004 0.00007 184 4XZ -0.00016 -0.00001 0.11001 -0.11670 -0.35836 185 4YZ 0.41268 -0.30114 -0.00005 0.00004 -0.00001 186 22 H 1S 0.00013 -0.00005 0.21910 0.19792 -0.60092 187 2S 0.00045 -0.00004 0.00903 0.03181 -0.13659 188 23 H 1S -0.00116 0.00012 0.16960 -0.50498 0.10668 189 2S -0.00058 0.00006 0.13289 -0.24570 0.04497 146 147 148 149 150 V V V V V Eigenvalues -- 2.08890 2.12023 2.14082 2.16021 2.23012 1 1 C 1S -0.02419 0.00766 0.00694 0.00306 -0.00496 2 2S -0.50734 0.37216 -0.10816 0.03801 0.03609 3 2PX -0.05221 0.14157 -0.00797 0.00351 -0.00809 4 2PY -0.16457 0.05260 -0.06211 0.02745 0.07313 5 2PZ -0.06287 0.11548 -0.02163 0.00765 -0.03318 6 3S 0.61272 -0.94809 -0.35081 -0.08758 -0.28753 7 3PX 0.36085 -0.37275 -0.04531 -0.05120 0.09277 8 3PY 0.22645 -0.32689 0.19151 -0.08936 -0.22248 9 3PZ 0.36910 -0.32233 -0.14607 0.00186 -0.13513 10 4XX -0.07835 0.04202 0.05237 -0.01359 0.09962 11 4YY 0.24079 0.11404 0.18202 -0.03683 0.03297 12 4ZZ -0.22865 -0.11386 -0.25473 0.06712 -0.18378 13 4XY -0.17195 0.08373 -0.04910 -0.05173 0.09621 14 4XZ 0.21383 -0.18804 -0.15466 0.01408 0.06074 15 4YZ -0.07716 -0.08034 0.00165 -0.06113 -0.18872 16 2 C 1S -0.00634 -0.00564 -0.00624 0.00599 0.00036 17 2S -0.02755 -0.18559 0.02829 -0.13031 -0.16855 18 2PX 0.11302 -0.10393 0.02678 -0.00507 0.01193 19 2PY 0.01539 0.04339 0.03270 -0.07841 -0.03851 20 2PZ 0.21723 -0.01091 0.02861 -0.00454 -0.02008 21 3S -0.13280 0.69319 0.20512 -0.00821 0.26063 22 3PX 0.16412 0.42034 -0.44417 0.05203 -0.04402 23 3PY -0.18432 0.14824 0.35802 0.25383 0.29814 24 3PZ -0.09362 -0.06926 0.07519 -0.06426 0.18481 25 4XX 0.19730 0.22889 0.08155 0.02948 0.14378 26 4YY -0.02407 -0.09736 -0.17622 0.06589 -0.14406 27 4ZZ -0.20300 -0.06116 0.12686 -0.07177 0.00853 28 4XY 0.04161 0.27302 -0.16235 0.11529 -0.06997 29 4XZ 0.10175 -0.19419 -0.08325 0.06188 0.02307 30 4YZ -0.09039 0.06872 0.09289 -0.05988 0.00263 31 3 C 1S -0.00632 0.00566 -0.00621 0.00599 -0.00035 32 2S -0.02709 0.18585 0.02886 -0.13022 0.16857 33 2PX 0.11311 0.10395 0.02680 -0.00504 -0.01196 34 2PY -0.01551 0.04338 -0.03282 0.07840 -0.03848 35 2PZ 0.21729 0.01085 0.02863 -0.00450 0.02004 36 3S -0.13407 -0.69419 0.20332 -0.00856 -0.26082 37 3PX 0.16397 -0.42057 -0.44381 0.05201 0.04417 38 3PY 0.18494 0.14847 -0.35664 -0.25367 0.29824 39 3PZ -0.09346 0.06944 0.07509 -0.06427 -0.18479 40 4XX 0.19717 -0.22896 0.08152 0.02947 -0.14378 41 4YY -0.02410 0.09729 -0.17598 0.06587 0.14418 42 4ZZ -0.20290 0.06131 0.12666 -0.07175 -0.00866 43 4XY -0.04154 0.27311 0.16204 -0.11526 -0.06999 44 4XZ 0.10180 0.19426 -0.08327 0.06189 -0.02304 45 4YZ 0.09039 0.06866 -0.09300 0.05992 0.00265 46 4 C 1S -0.02420 -0.00767 0.00693 0.00305 0.00496 47 2S -0.50752 -0.37218 -0.10823 0.03796 -0.03595 48 2PX -0.05221 -0.14156 -0.00785 0.00349 0.00813 49 2PY 0.16458 0.05265 0.06215 -0.02745 0.07306 50 2PZ -0.06287 -0.11547 -0.02157 0.00764 0.03321 51 3S 0.61398 0.94840 -0.34881 -0.08732 0.28760 52 3PX 0.36131 0.37281 -0.04479 -0.05101 -0.09283 53 3PY -0.22688 -0.32693 -0.19210 0.08935 -0.22235 54 3PZ 0.36953 0.32233 -0.14524 0.00200 0.13507 55 4XX -0.07828 -0.04202 0.05225 -0.01351 -0.09953 56 4YY 0.24069 -0.11405 0.18208 -0.03687 -0.03309 57 4ZZ -0.22863 0.11385 -0.25458 0.06708 0.18381 58 4XY 0.17206 0.08364 0.04905 0.05175 0.09623 59 4XZ 0.21390 0.18809 -0.15473 0.01411 -0.06074 60 4YZ 0.07716 -0.08042 -0.00156 0.06111 -0.18878 61 5 H 1S 0.09188 0.09756 0.14126 0.02327 0.04703 62 2S 0.12192 -0.14752 -0.03604 -0.01540 -0.05371 63 6 H 1S 0.09191 -0.09763 0.14131 0.02330 -0.04710 64 2S 0.12206 0.14753 -0.03576 -0.01536 0.05368 65 7 C 1S 0.00262 0.00049 0.00371 0.02931 0.00926 66 2S 0.03006 0.33163 0.22717 0.49910 0.01172 67 2PX -0.07179 -0.14976 -0.01853 0.01350 -0.02888 68 2PY -0.00542 0.00773 0.11556 0.20720 -0.07010 69 2PZ -0.04591 0.02248 0.03370 0.07229 -0.00189 70 3S -0.18347 -1.23135 -0.07222 -0.52684 -0.67302 71 3PX 0.23757 0.15628 -0.08330 -0.35567 -0.19315 72 3PY 0.15399 -0.12923 -0.30746 -0.47170 -0.42167 73 3PZ 0.20116 -0.63355 -0.20196 -0.40964 -0.26801 74 4XX 0.01382 -0.06099 0.04929 -0.15263 0.09902 75 4YY -0.04353 0.01533 -0.10314 -0.22272 -0.06342 76 4ZZ 0.02232 -0.09790 0.03648 0.42235 -0.03404 77 4XY -0.05163 -0.05826 0.05419 0.03065 -0.19498 78 4XZ 0.02505 0.41777 -0.01211 -0.16802 -0.07752 79 4YZ -0.04532 0.00706 0.01939 0.00813 0.34121 80 8 H 1S 0.09720 -0.04067 -0.07799 -0.13455 -0.14455 81 2S 0.15444 -0.04312 -0.09116 -0.18510 -0.08775 82 9 C 1S 0.00260 -0.00051 0.00369 0.02931 -0.00927 83 2S 0.02963 -0.33180 0.22697 0.49904 -0.01189 84 2PX -0.07170 0.14981 -0.01852 0.01354 0.02888 85 2PY 0.00541 0.00769 -0.11559 -0.20722 -0.07004 86 2PZ -0.04595 -0.02246 0.03368 0.07225 0.00185 87 3S -0.18170 1.23202 -0.07077 -0.52649 0.67316 88 3PX 0.23754 -0.15642 -0.08323 -0.35564 0.19317 89 3PY -0.15450 -0.12908 0.30681 0.47174 -0.42183 90 3PZ 0.20182 0.63362 -0.20143 -0.40947 0.26802 91 4XX 0.01392 0.06115 0.04930 -0.15264 -0.09901 92 4YY -0.04354 -0.01540 -0.10312 -0.22271 0.06337 93 4ZZ 0.02232 0.09782 0.03647 0.42237 0.03410 94 4XY 0.05157 -0.05825 -0.05420 -0.03067 -0.19499 95 4XZ 0.02492 -0.41790 -0.01218 -0.16810 0.07749 96 4YZ 0.04536 0.00709 -0.01937 -0.00820 0.34123 97 10 H 1S 0.09723 0.04066 -0.07792 -0.13456 0.14460 98 2S 0.15455 0.04298 -0.09102 -0.18509 0.08775 99 11 H 1S 0.01160 -0.04468 0.16786 0.02316 -0.12667 100 2S -0.10637 0.06173 0.14998 0.08958 -0.03823 101 12 H 1S 0.01161 0.04473 0.16810 0.02315 0.12660 102 2S -0.10628 -0.06169 0.15026 0.08961 0.03824 103 13 C 1S -0.00782 0.01015 0.01554 -0.01199 -0.00444 104 2S 0.42802 0.26072 -0.19531 -0.04677 -0.11278 105 2PX -0.01443 -0.00897 0.02598 -0.02386 -0.03454 106 2PY -0.12057 -0.03418 0.08265 -0.03308 0.02767 107 2PZ -0.09789 -0.05369 0.09484 0.00022 0.00950 108 3S -0.16633 -0.44312 -0.12581 0.24008 0.51283 109 3PX 0.06205 0.09140 0.57235 -0.00733 0.04642 110 3PY 0.21707 0.15912 -0.09745 0.15043 -0.11277 111 3PZ 0.33244 0.00007 -0.17820 0.01196 -0.03820 112 4XX 0.41129 -0.14033 0.15283 0.01583 0.12119 113 4YY -0.21640 0.07225 0.17038 -0.06555 -0.01471 114 4ZZ -0.24208 0.03001 -0.24564 0.02975 -0.07161 115 4XY 0.00432 0.13832 0.42622 -0.10210 -0.10172 116 4XZ 0.03475 -0.05556 0.17105 -0.01755 -0.12119 117 4YZ 0.15240 -0.13881 -0.07740 -0.04715 0.00660 118 14 H 1S -0.21128 0.04521 -0.40554 0.05405 -0.05603 119 2S -0.06027 0.05267 0.02616 -0.15334 -0.00841 120 15 H 1S -0.10243 0.12166 0.36350 -0.08138 -0.12642 121 2S -0.02388 -0.01785 0.17090 -0.01670 0.05199 122 16 C 1S -0.00784 -0.01015 0.01555 -0.01199 0.00443 123 2S 0.42775 -0.26099 -0.19529 -0.04681 0.11278 124 2PX -0.01442 0.00897 0.02601 -0.02387 0.03453 125 2PY 0.12061 -0.03427 -0.08261 0.03309 0.02767 126 2PZ -0.09779 0.05373 0.09494 0.00025 -0.00953 127 3S -0.16594 0.44342 -0.12681 0.24005 -0.51269 128 3PX 0.06186 -0.09128 0.57246 -0.00720 -0.04653 129 3PY -0.21694 0.15925 0.09723 -0.15049 -0.11282 130 3PZ 0.33239 -0.00033 -0.17845 0.01196 0.03817 131 4XX 0.41128 0.14015 0.15278 0.01584 -0.12118 132 4YY -0.21634 -0.07207 0.17037 -0.06556 0.01468 133 4ZZ -0.24212 -0.02997 -0.24560 0.02975 0.07161 134 4XY -0.00438 0.13824 -0.42646 0.10224 -0.10164 135 4XZ 0.03458 0.05561 0.17073 -0.01749 0.12128 136 4YZ -0.15238 -0.13879 0.07766 0.04714 0.00662 137 17 H 1S -0.21123 -0.04518 -0.40549 0.05407 0.05611 138 2S -0.06025 -0.05269 0.02625 -0.15345 0.00838 139 18 H 1S -0.10251 -0.12152 0.36361 -0.08137 0.12638 140 2S -0.02396 0.01790 0.17099 -0.01668 -0.05204 141 19 O 1S 0.00837 -0.00358 -0.00121 0.01026 0.00638 142 2S 0.02729 0.40730 -0.09741 -0.16432 0.09723 143 2PX 0.02095 -0.12333 0.01855 -0.10027 -0.04290 144 2PY -0.00426 -0.11676 0.03751 0.13016 -0.01730 145 2PZ 0.04382 -0.05933 -0.05915 -0.07371 0.06364 146 3S -0.26009 -0.82604 0.30500 0.11085 -0.36363 147 3PX 0.03721 0.33794 -0.15680 -0.05112 0.24589 148 3PY 0.11364 0.20456 -0.14627 -0.09945 0.13457 149 3PZ -0.12566 0.09418 0.17306 -0.12504 -0.17422 150 4XX 0.13463 0.00350 -0.09115 -0.21684 0.11200 151 4YY 0.02521 0.08758 -0.06105 0.01730 0.00468 152 4ZZ -0.12147 0.04416 0.11947 0.19806 -0.08556 153 4XY -0.09781 0.02215 0.15992 -0.00512 -0.29770 154 4XZ 0.04815 -0.06934 -0.03871 0.05671 0.05781 155 4YZ 0.09329 0.01357 -0.10207 -0.01147 0.24725 156 20 O 1S 0.00837 0.00358 -0.00122 0.01025 -0.00638 157 2S 0.02703 -0.40722 -0.09753 -0.16442 -0.09721 158 2PX 0.02101 0.12335 0.01857 -0.10023 0.04290 159 2PY 0.00422 -0.11675 -0.03753 -0.13015 -0.01727 160 2PZ 0.04382 0.05926 -0.05917 -0.07372 -0.06362 161 3S -0.25931 0.82588 0.30543 0.11111 0.36364 162 3PX 0.03692 -0.33793 -0.15693 -0.05125 -0.24582 163 3PY -0.11346 0.20462 0.14640 0.09951 0.13454 164 3PZ -0.12572 -0.09390 0.17310 -0.12505 0.17423 165 4XX 0.13464 -0.00354 -0.09113 -0.21687 -0.11198 166 4YY 0.02517 -0.08758 -0.06110 0.01727 -0.00476 167 4ZZ -0.12154 -0.04409 0.11946 0.19810 0.08560 168 4XY 0.09783 0.02203 -0.15996 0.00506 -0.29767 169 4XZ 0.04812 0.06928 -0.03878 0.05673 -0.05785 170 4YZ -0.09326 0.01362 0.10203 0.01146 0.24722 171 21 C 1S 0.00181 0.00000 -0.00352 -0.02379 0.00000 172 2S -0.06293 0.00009 0.11901 -0.54516 0.00002 173 2PX 0.01956 -0.00003 -0.08061 0.08807 0.00001 174 2PY 0.00002 0.09742 0.00002 0.00000 0.02688 175 2PZ 0.00598 -0.00001 -0.03119 0.05957 0.00001 176 3S 0.19879 -0.00014 -0.19511 0.89111 -0.00010 177 3PX -0.36928 0.00029 0.56846 -0.79418 -0.00001 178 3PY -0.00004 -0.07224 0.00005 0.00004 0.03456 179 3PZ 0.29273 -0.00015 -0.40681 -0.46874 0.00008 180 4XX -0.07063 0.00009 0.01243 -0.37006 0.00002 181 4YY 0.05359 -0.00007 0.04663 0.32823 -0.00011 182 4ZZ 0.04970 -0.00003 -0.10223 0.04594 0.00010 183 4XY 0.00000 0.05182 -0.00004 -0.00012 -0.49483 184 4XZ -0.07261 -0.00002 0.17972 0.59083 -0.00011 185 4YZ 0.00002 0.11398 0.00004 0.00007 0.43032 186 22 H 1S -0.18784 0.00010 0.31873 0.05123 -0.00004 187 2S -0.11894 0.00007 0.06770 0.04141 0.00001 188 23 H 1S 0.11011 -0.00012 -0.08772 0.37352 -0.00001 189 2S 0.14948 -0.00010 -0.26593 0.05182 0.00003 151 152 153 154 155 V V V V V Eigenvalues -- 2.25488 2.26202 2.27990 2.29194 2.30961 1 1 C 1S 0.00532 -0.02238 0.00025 0.01260 -0.02775 2 2S 0.29583 -0.28981 -0.03825 0.17020 -0.54357 3 2PX 0.06236 0.02085 -0.01866 -0.03324 -0.11282 4 2PY 0.06910 0.02377 -0.03760 -0.04658 0.05100 5 2PZ 0.07940 -0.02847 0.01432 0.04477 -0.11638 6 3S -0.32107 3.02071 -0.05332 -1.29024 2.45111 7 3PX -0.23198 0.88000 -0.07224 -0.80749 1.07143 8 3PY -0.03487 1.01089 0.01036 -0.62379 0.85811 9 3PZ -0.03613 1.37656 -0.03858 -0.43933 0.91858 10 4XX -0.14086 -0.20816 -0.13566 -0.32782 0.16179 11 4YY -0.15657 0.06723 0.10491 -0.06413 -0.03639 12 4ZZ 0.28966 0.20331 0.00967 0.34037 -0.12927 13 4XY 0.02781 0.01995 0.03288 -0.34214 0.02174 14 4XZ -0.10417 0.02015 -0.02588 -0.00218 0.17984 15 4YZ -0.08144 -0.06058 -0.05745 0.30649 -0.22919 16 2 C 1S -0.00557 0.02999 -0.00758 -0.00581 0.01777 17 2S -0.15806 0.63353 -0.02571 -0.14965 0.21057 18 2PX -0.02929 0.06890 0.00084 -0.06023 0.14278 19 2PY -0.01436 0.11311 0.00623 0.00793 -0.01613 20 2PZ -0.04410 0.04559 -0.00838 -0.01427 0.14964 21 3S 0.43580 -2.75539 0.11660 1.10639 -1.60978 22 3PX 0.19247 0.53665 0.00361 0.18820 -0.05104 23 3PY -0.15517 -1.82937 0.18173 0.50857 -0.87234 24 3PZ -0.23988 -0.43075 -0.01534 -0.01475 -0.25106 25 4XX -0.18969 -0.06227 -0.12243 -0.13258 0.09614 26 4YY 0.33472 0.21190 -0.07675 0.03793 -0.09343 27 4ZZ -0.11999 -0.24590 0.19514 0.14485 -0.08833 28 4XY 0.27604 0.29406 -0.03596 0.05688 -0.13908 29 4XZ 0.10758 0.20818 -0.09787 -0.04929 0.20194 30 4YZ -0.11992 -0.14938 -0.08344 -0.22446 -0.12102 31 3 C 1S -0.00563 -0.03001 -0.00758 0.00581 -0.01774 32 2S -0.15904 -0.63340 -0.02562 0.14974 -0.21027 33 2PX -0.02938 -0.06881 0.00077 0.06025 -0.14261 34 2PY 0.01451 0.11304 -0.00628 0.00791 -0.01619 35 2PZ -0.04415 -0.04548 -0.00851 0.01430 -0.14955 36 3S 0.44044 2.75554 0.11675 -1.10653 1.60839 37 3PX 0.19170 -0.53754 0.00392 -0.18819 0.05136 38 3PY 0.15234 -1.83001 -0.18165 0.50844 -0.87140 39 3PZ -0.23892 0.43081 -0.01550 0.01492 0.25077 40 4XX -0.18967 0.06238 -0.12252 0.13269 -0.09729 41 4YY 0.33448 -0.21260 -0.07664 -0.03799 0.09349 42 4ZZ -0.11961 0.24647 0.19515 -0.14492 0.08939 43 4XY -0.27555 0.29465 0.03571 0.05695 -0.13908 44 4XZ 0.10727 -0.20844 -0.09800 0.04923 -0.20255 45 4YZ 0.11953 -0.14950 0.08350 -0.22454 -0.12006 46 4 C 1S 0.00535 0.02238 0.00027 -0.01260 0.02770 47 2S 0.29641 0.28910 -0.03790 -0.17027 0.54284 48 2PX 0.06238 -0.02103 -0.01855 0.03323 0.11269 49 2PY -0.06914 0.02399 0.03766 -0.04657 0.05145 50 2PZ 0.07947 0.02832 0.01443 -0.04479 0.11652 51 3S -0.32570 -3.02060 -0.05418 1.29030 -2.44955 52 3PX -0.23328 -0.87963 -0.07291 0.80744 -1.07089 53 3PY 0.03634 1.01092 -0.00996 -0.62398 0.85811 54 3PZ -0.03831 -1.37641 -0.03889 0.43921 -0.91766 55 4XX -0.14047 0.20803 -0.13597 0.32783 -0.16312 56 4YY -0.15656 -0.06667 0.10493 0.06420 0.03717 57 4ZZ 0.28918 -0.20375 0.00999 -0.34045 0.12965 58 4XY -0.02786 0.01991 -0.03282 -0.34216 0.02164 59 4XZ -0.10426 -0.02014 -0.02598 0.00219 -0.17947 60 4YZ 0.08135 -0.06056 0.05733 0.30653 -0.22871 61 5 H 1S 0.03570 0.08599 0.01525 -0.16548 0.11643 62 2S -0.05403 0.44754 -0.03297 -0.25765 0.33526 63 6 H 1S 0.03564 -0.08592 0.01514 0.16550 -0.11648 64 2S -0.05469 -0.44747 -0.03314 0.25764 -0.33507 65 7 C 1S 0.00915 -0.00587 0.01447 -0.00439 -0.03591 66 2S 0.06237 -0.06727 0.41249 -0.33279 -0.81810 67 2PX 0.03244 0.02025 0.01618 -0.05086 -0.11572 68 2PY -0.01081 -0.02196 0.15951 0.00246 0.05840 69 2PZ 0.00216 0.04074 0.03535 -0.10882 -0.22822 70 3S -0.24701 0.58195 -0.42717 0.88601 3.33735 71 3PX -0.02446 -0.12285 -0.08081 0.32865 0.96862 72 3PY 0.10598 0.24376 -0.23356 0.65616 1.54203 73 3PZ -0.16549 0.03456 -0.40183 0.37855 1.84026 74 4XX 0.08595 0.02573 0.33006 0.17207 0.14928 75 4YY 0.02626 -0.01463 -0.20867 -0.01943 0.02547 76 4ZZ -0.10181 0.01320 -0.14994 -0.10852 -0.07795 77 4XY -0.03442 -0.03345 -0.04765 -0.01950 0.00133 78 4XZ 0.00413 -0.14631 -0.16189 0.20568 0.20463 79 4YZ 0.08967 0.07218 0.14667 0.02121 -0.06618 80 8 H 1S -0.00901 -0.01745 -0.00113 0.06388 0.22742 81 2S -0.01734 -0.05169 -0.15336 0.23154 0.60900 82 9 C 1S 0.00917 0.00587 0.01449 0.00438 0.03589 83 2S 0.06265 0.06736 0.41297 0.33279 0.81754 84 2PX 0.03248 -0.02030 0.01624 0.05084 0.11571 85 2PY 0.01078 -0.02204 -0.15947 0.00244 0.05859 86 2PZ 0.00216 -0.04074 0.03545 0.10881 0.22821 87 3S -0.24871 -0.58172 -0.42896 -0.88596 -3.33666 88 3PX -0.02460 0.12296 -0.08125 -0.32860 -0.96826 89 3PY -0.10511 0.24411 0.23428 0.65621 1.54202 90 3PZ -0.16605 -0.03443 -0.40284 -0.37833 -1.83927 91 4XX 0.08591 -0.02579 0.33003 -0.17198 -0.14982 92 4YY 0.02633 0.01452 -0.20865 0.01938 -0.02516 93 4ZZ -0.10186 -0.01306 -0.14998 0.10848 0.07824 94 4XY 0.03434 -0.03355 0.04766 -0.01945 0.00134 95 4XZ 0.00418 0.14637 -0.16198 -0.20574 -0.20428 96 4YZ -0.08955 0.07230 -0.14667 0.02119 -0.06595 97 10 H 1S -0.00905 0.01744 -0.00121 -0.06384 -0.22741 98 2S -0.01747 0.05167 -0.15368 -0.23149 -0.60872 99 11 H 1S -0.24465 0.21699 0.06737 -0.00604 -0.01332 100 2S -0.09998 0.41341 0.06033 -0.08682 0.18067 101 12 H 1S -0.24492 -0.21648 0.06746 0.00612 0.01339 102 2S -0.10061 -0.41320 0.06036 0.08691 -0.18106 103 13 C 1S -0.00898 0.04520 -0.00309 -0.00477 -0.00361 104 2S -0.01594 0.23782 -0.13698 -0.32452 -0.38946 105 2PX 0.04411 0.02992 -0.02811 -0.03935 -0.02857 106 2PY 0.02307 0.00239 -0.01280 0.05412 0.02499 107 2PZ -0.00951 0.12407 0.05873 0.04406 0.13812 108 3S 0.07606 -2.46542 0.15483 0.95021 0.09785 109 3PX -0.00268 0.42899 0.12907 0.40324 0.46813 110 3PY -0.03135 0.59304 0.02632 -0.00662 -0.10954 111 3PZ -0.13563 0.41343 -0.03983 -0.34840 0.10704 112 4XX 0.18299 -0.12509 -0.03180 0.22132 0.14639 113 4YY -0.02483 -0.09671 -0.04741 -0.13076 -0.09747 114 4ZZ -0.18500 0.22755 0.11087 -0.00522 0.02690 115 4XY 0.12655 0.41848 0.00494 -0.10465 0.03554 116 4XZ 0.45748 -0.18586 -0.21456 0.01849 -0.21798 117 4YZ -0.10132 -0.11227 0.04529 -0.03132 -0.12397 118 14 H 1S -0.26141 0.06716 0.05960 -0.20427 -0.07164 119 2S 0.12487 -0.01811 -0.17054 -0.13578 -0.21279 120 15 H 1S 0.26839 0.19072 -0.11773 -0.03171 -0.08333 121 2S -0.02698 0.06614 0.08278 0.08546 0.11648 122 16 C 1S -0.00906 -0.04516 -0.00306 0.00477 0.00359 123 2S -0.01621 -0.23778 -0.13669 0.32446 0.39015 124 2PX 0.04406 -0.02994 -0.02810 0.03932 0.02855 125 2PY -0.02302 0.00251 0.01277 0.05411 0.02524 126 2PZ -0.00974 -0.12393 0.05871 -0.04405 -0.13821 127 3S 0.08003 2.46484 0.15380 -0.95019 -0.09809 128 3PX -0.00369 -0.42872 0.12924 -0.40321 -0.46806 129 3PY 0.03236 0.59314 -0.02674 -0.00672 -0.10956 130 3PZ -0.13662 -0.41298 -0.03962 0.34855 -0.10713 131 4XX 0.18309 0.12503 -0.03188 -0.22145 -0.14629 132 4YY -0.02462 0.09676 -0.04744 0.13083 0.09690 133 4ZZ -0.18535 -0.22745 0.11097 0.00532 -0.02664 134 4XY -0.12587 0.41826 -0.00500 -0.10457 0.03511 135 4XZ 0.45761 0.18512 -0.21456 -0.01871 0.21790 136 4YZ 0.10114 -0.11246 -0.04535 -0.03136 -0.12422 137 17 H 1S -0.26131 -0.06701 0.05961 0.20444 0.07139 138 2S 0.12502 0.01798 -0.17061 0.13567 0.21301 139 18 H 1S 0.26807 -0.19097 -0.11766 0.03153 0.08329 140 2S -0.02702 -0.06599 0.08276 -0.08546 -0.11626 141 19 O 1S -0.00069 0.00382 0.01179 -0.01386 -0.02469 142 2S -0.02160 -0.11118 -0.11460 0.16134 -0.08517 143 2PX -0.01404 0.03730 0.00226 -0.11125 -0.07198 144 2PY 0.00735 0.03273 0.05181 -0.05840 -0.06715 145 2PZ 0.00966 0.02404 -0.05037 -0.03607 -0.09267 146 3S 0.11287 0.14869 0.07842 0.08801 1.26640 147 3PX -0.04684 -0.03963 -0.20909 0.15680 -0.32664 148 3PY 0.01683 -0.08062 0.02033 -0.01629 -0.15830 149 3PZ -0.04912 -0.03890 0.01838 -0.01349 0.02195 150 4XX 0.15569 0.05804 0.44489 -0.02992 -0.07641 151 4YY -0.03045 -0.00527 -0.04912 0.04236 -0.07274 152 4ZZ -0.13760 -0.06461 -0.35878 -0.02556 0.06424 153 4XY -0.02976 -0.06690 -0.10010 -0.11046 0.04037 154 4XZ -0.03547 0.02318 -0.13981 -0.11865 -0.32508 155 4YZ -0.01269 0.07509 0.01338 0.13120 -0.08729 156 20 O 1S -0.00068 -0.00381 0.01180 0.01386 0.02468 157 2S -0.02149 0.11115 -0.11457 -0.16136 0.08551 158 2PX -0.01404 -0.03723 0.00229 0.11126 0.07200 159 2PY -0.00734 0.03274 -0.05184 -0.05841 -0.06708 160 2PZ 0.00968 -0.02408 -0.05034 0.03606 0.09273 161 3S 0.11236 -0.14880 0.07776 -0.08803 -1.26702 162 3PX -0.04675 0.03954 -0.20888 -0.15682 0.32697 163 3PY -0.01699 -0.08059 -0.02036 -0.01631 -0.15841 164 3PZ -0.04912 0.03907 0.01841 0.01351 -0.02190 165 4XX 0.15561 -0.05820 0.44488 0.03001 0.07565 166 4YY -0.03044 0.00524 -0.04904 -0.04241 0.07279 167 4ZZ -0.13749 0.06485 -0.35881 0.02550 -0.06349 168 4XY 0.02971 -0.06701 0.10015 -0.11045 0.03996 169 4XZ -0.03540 -0.02321 -0.13963 0.11861 0.32528 170 4YZ 0.01278 0.07513 -0.01338 0.13120 -0.08709 171 21 C 1S -0.00306 0.00000 -0.01734 0.00000 0.00001 172 2S -0.02634 0.00006 -0.22521 -0.00001 0.00031 173 2PX -0.01467 -0.00003 -0.00265 0.00001 -0.00007 174 2PY -0.00002 -0.02986 0.00001 0.02849 -0.00325 175 2PZ -0.00714 -0.00001 -0.00542 0.00001 -0.00003 176 3S 0.14810 -0.00008 0.59244 -0.00003 -0.00045 177 3PX -0.09926 0.00021 -0.38702 -0.00001 0.00044 178 3PY -0.00001 0.00449 0.00003 -0.05828 -0.00061 179 3PZ 0.03676 -0.00013 -0.23914 0.00000 0.00005 180 4XX 0.05838 -0.00006 0.22080 0.00002 -0.00033 181 4YY 0.02481 -0.00004 0.17278 -0.00003 -0.00015 182 4ZZ -0.08588 0.00008 -0.39354 0.00000 0.00044 183 4XY -0.00007 -0.12313 0.00000 -0.12018 0.18046 184 4XZ 0.07833 -0.00002 0.33381 -0.00002 -0.00018 185 4YZ 0.00009 0.11206 0.00003 0.20555 -0.11502 186 22 H 1S 0.04252 0.00003 0.21635 0.00001 -0.00021 187 2S -0.10818 0.00008 -0.07882 0.00001 0.00017 188 23 H 1S 0.00466 -0.00002 -0.01863 0.00000 0.00007 189 2S 0.02716 -0.00010 0.07718 0.00001 -0.00018 156 157 158 159 160 V V V V V Eigenvalues -- 2.31855 2.37117 2.40151 2.43436 2.44809 1 1 C 1S 0.01653 0.00557 0.00277 -0.03289 0.01158 2 2S 0.20280 0.04837 0.02189 -0.20624 0.07412 3 2PX 0.04258 -0.07420 0.03284 -0.12591 0.00402 4 2PY 0.14734 0.04618 -0.07464 0.16098 -0.02582 5 2PZ -0.05296 -0.04208 0.00967 -0.08314 0.00886 6 3S -0.48206 -1.15319 -0.53318 -0.60392 -0.43486 7 3PX -0.10734 -0.29314 -0.32170 -0.39582 -0.15653 8 3PY -0.08465 -0.70943 -0.16978 0.16550 0.10247 9 3PZ -0.24345 -0.28088 -0.36040 -0.42420 -0.11032 10 4XX 0.43989 -0.02163 -0.22372 -0.14417 -0.08016 11 4YY -0.22129 -0.03266 -0.03912 0.25313 0.08838 12 4ZZ -0.16268 -0.01996 0.27727 -0.13169 -0.01215 13 4XY -0.06887 -0.17700 0.44809 -0.15906 -0.02555 14 4XZ -0.12263 0.08338 0.11321 0.29302 -0.14919 15 4YZ 0.15309 -0.04236 -0.19936 0.12991 -0.07027 16 2 C 1S -0.01278 -0.00979 0.01346 -0.05952 -0.02224 17 2S -0.11646 -0.49824 -0.39341 -1.20331 -0.07224 18 2PX -0.04345 -0.06017 -0.08597 0.02545 0.00561 19 2PY -0.03139 -0.14164 -0.11424 -0.20250 0.03008 20 2PZ -0.01802 -0.05727 -0.20372 0.13348 0.04889 21 3S 0.56715 0.59597 0.55161 3.64226 0.75611 22 3PX -0.12453 0.09678 0.11125 0.01040 -0.11025 23 3PY 0.33116 0.76928 0.42871 1.91217 0.19577 24 3PZ 0.10489 -0.00652 -0.15124 0.47507 0.09199 25 4XX 0.39097 0.17611 -0.12078 0.05264 -0.25173 26 4YY -0.00087 -0.20289 0.13970 0.05620 0.21218 27 4ZZ -0.38209 0.08511 0.12916 0.08232 0.04074 28 4XY -0.03390 -0.06830 0.11109 0.02438 -0.08588 29 4XZ 0.19144 -0.00708 -0.08931 0.23879 0.05755 30 4YZ 0.31863 -0.21514 -0.07696 0.14005 0.09965 31 3 C 1S -0.01287 0.00981 -0.01344 0.05974 -0.02219 32 2S -0.11759 0.49848 0.39365 1.20391 -0.07093 33 2PX -0.04388 0.06014 0.08592 -0.02549 0.00556 34 2PY 0.03142 -0.14165 -0.11430 -0.20216 -0.03032 35 2PZ -0.01839 0.05724 0.20363 -0.13385 0.04880 36 3S 0.57435 -0.59700 -0.55261 -3.64878 0.75235 37 3PX -0.12471 -0.09676 -0.11131 -0.00957 -0.11034 38 3PY -0.33530 0.76954 0.42884 1.91377 -0.19376 39 3PZ 0.10604 0.00661 0.15122 -0.47526 0.09154 40 4XX 0.39074 -0.17611 0.12078 -0.05104 -0.25173 41 4YY -0.00071 0.20290 -0.13999 -0.05765 0.21212 42 4ZZ -0.38174 -0.08514 -0.12888 -0.08233 0.04055 43 4XY 0.03357 -0.06819 0.11105 0.02363 0.08606 44 4XZ 0.19079 0.00701 0.08915 -0.23935 0.05737 45 4YZ -0.31906 -0.21508 -0.07672 0.14086 -0.09951 46 4 C 1S 0.01662 -0.00558 -0.00279 0.03280 0.01162 47 2S 0.20461 -0.04843 -0.02198 0.20609 0.07429 48 2PX 0.04282 0.07421 -0.03291 0.12602 0.00412 49 2PY -0.14724 0.04618 -0.07462 0.16080 0.02599 50 2PZ -0.05264 0.04207 -0.00969 0.08322 0.00892 51 3S -0.49154 1.15358 0.53353 0.60704 -0.43432 52 3PX -0.11121 0.29318 0.32174 0.39690 -0.15605 53 3PY 0.08805 -0.70949 -0.16984 0.16629 -0.10224 54 3PZ -0.24702 0.28091 0.36044 0.42497 -0.10977 55 4XX 0.43952 0.02159 0.22370 0.14456 -0.07989 56 4YY -0.22116 0.03270 0.03908 -0.25376 0.08806 57 4ZZ -0.16251 0.01993 -0.27725 0.13190 -0.01205 58 4XY 0.06913 -0.17701 0.44794 -0.15924 0.02557 59 4XZ -0.12316 -0.08332 -0.11306 -0.29178 -0.14955 60 4YZ -0.15398 -0.04239 -0.19934 0.12949 0.07036 61 5 H 1S 0.02380 -0.00514 -0.18331 -0.13608 0.11059 62 2S -0.04843 -0.19332 -0.09158 -0.02025 -0.03316 63 6 H 1S 0.02340 0.00507 0.18317 0.13525 0.11080 64 2S -0.04973 0.19337 0.09159 0.02045 -0.03310 65 7 C 1S 0.00617 0.02961 0.01474 0.03472 0.00277 66 2S 0.10960 0.67428 0.06280 0.35744 -0.06152 67 2PX -0.00171 0.02420 -0.06266 0.00325 -0.01799 68 2PY 0.04720 -0.04966 -0.03670 -0.07568 0.00725 69 2PZ -0.00460 0.14793 -0.03061 0.01445 -0.01524 70 3S -0.18143 -2.73298 -0.64389 -1.86862 -0.02233 71 3PX -0.07439 -0.45867 0.12508 0.26814 -0.16549 72 3PY -0.06343 -1.25617 -0.13858 -0.59211 -0.04467 73 3PZ -0.14617 -1.20175 -0.05226 -0.40860 0.02820 74 4XX 0.09672 -0.22699 -0.02313 0.08747 -0.28025 75 4YY -0.05343 -0.02313 -0.04601 -0.07932 0.03296 76 4ZZ -0.04832 0.14144 0.06388 -0.03189 0.26977 77 4XY -0.01202 -0.07968 -0.09014 -0.17185 0.04691 78 4XZ -0.07000 -0.02422 0.06039 0.10254 0.01964 79 4YZ 0.05564 0.06458 0.06176 0.15491 0.00576 80 8 H 1S -0.01127 -0.15672 0.01289 0.00702 -0.11072 81 2S -0.03507 -0.40363 0.02575 -0.00616 0.03430 82 9 C 1S 0.00629 -0.02962 -0.01475 -0.03476 0.00273 83 2S 0.11223 -0.67442 -0.06288 -0.35718 -0.06201 84 2PX -0.00133 -0.02422 0.06266 -0.00339 -0.01798 85 2PY -0.04702 -0.04965 -0.03670 -0.07571 -0.00733 86 2PZ -0.00390 -0.14795 0.03061 -0.01438 -0.01528 87 3S -0.19238 2.73331 0.64417 1.86891 -0.01995 88 3PX -0.07743 0.45855 -0.12508 -0.26814 -0.16582 89 3PY 0.06859 -1.25629 -0.13856 -0.59213 0.04389 90 3PZ -0.15214 1.20161 0.05231 0.40852 0.02878 91 4XX 0.09623 0.22697 0.02321 -0.08748 -0.28042 92 4YY -0.05348 0.02311 0.04598 0.07914 0.03306 93 4ZZ -0.04811 -0.14139 -0.06393 0.03188 0.26989 94 4XY 0.01204 -0.07972 -0.09014 -0.17186 -0.04713 95 4XZ -0.07051 0.02413 -0.06042 -0.10257 0.01952 96 4YZ -0.05585 0.06467 0.06180 0.15486 -0.00560 97 10 H 1S -0.01203 0.15673 -0.01287 -0.00701 -0.11076 98 2S -0.03703 0.40356 -0.02578 0.00606 0.03437 99 11 H 1S -0.02983 -0.21463 0.02776 -0.01637 -0.15615 100 2S 0.11560 -0.17120 -0.11879 -0.36955 0.05439 101 12 H 1S -0.02999 0.21473 -0.02751 0.01762 -0.15612 102 2S 0.11475 0.17120 0.11878 0.36917 0.05478 103 13 C 1S 0.00910 0.03634 0.01017 -0.08731 0.01629 104 2S -0.14292 0.30683 0.04523 -0.54298 0.09253 105 2PX 0.00441 0.07039 -0.01125 0.00256 0.01847 106 2PY 0.05597 0.08808 0.06828 -0.06164 -0.01353 107 2PZ 0.02289 -0.08783 -0.01363 -0.13763 0.05356 108 3S -0.08372 -0.74546 -0.00226 4.01456 -0.50161 109 3PX -0.06677 -0.12562 0.19944 -0.77288 0.05926 110 3PY -0.01925 0.46701 -0.08534 -0.99649 -0.07733 111 3PZ 0.13324 0.51247 0.12020 -1.13604 0.18667 112 4XX 0.00228 0.41689 0.31060 -0.37366 0.08992 113 4YY 0.18348 -0.17465 -0.12091 0.21762 0.05247 114 4ZZ -0.13449 -0.23385 -0.15791 0.14979 -0.13866 115 4XY -0.13953 0.32190 0.11040 0.11688 0.03279 116 4XZ 0.02801 0.05784 -0.08452 -0.01596 -0.14667 117 4YZ -0.06206 -0.28812 0.41440 0.14871 0.03430 118 14 H 1S 0.09801 -0.23931 -0.21534 -0.05902 -0.02837 119 2S -0.04199 0.08096 0.02160 0.20926 0.13079 120 15 H 1S -0.00853 0.12704 -0.10413 -0.23169 -0.01652 121 2S -0.08631 -0.28069 0.06005 -0.08807 0.01989 122 16 C 1S 0.00906 -0.03635 -0.01019 0.08720 0.01637 123 2S -0.14198 -0.30690 -0.04534 0.54228 0.09305 124 2PX 0.00446 -0.07043 0.01123 -0.00274 0.01849 125 2PY -0.05584 0.08806 0.06827 -0.06184 0.01346 126 2PZ 0.02236 0.08785 0.01363 0.13734 0.05369 127 3S -0.08167 0.74588 0.00270 -4.01146 -0.50565 128 3PX -0.06841 0.12551 -0.19940 0.77291 0.06003 129 3PY 0.01943 0.46705 -0.08536 -0.99699 0.07625 130 3PZ 0.13227 -0.51258 -0.12051 1.13372 0.18773 131 4XX 0.00170 -0.41707 -0.31073 0.37301 0.09018 132 4YY 0.18395 0.17473 0.12069 -0.21800 0.05227 133 4ZZ -0.13463 0.23395 0.15828 -0.14874 -0.13873 134 4XY 0.14004 0.32200 0.11031 0.11688 -0.03272 135 4XZ 0.02894 -0.05776 0.08468 0.01712 -0.14666 136 4YZ 0.06175 -0.28817 0.41438 0.14914 -0.03400 137 17 H 1S 0.09824 0.23947 0.21530 0.05885 -0.02832 138 2S -0.04137 -0.08106 -0.02161 -0.20926 0.13065 139 18 H 1S -0.00830 -0.12718 0.10417 0.23218 -0.01620 140 2S -0.08666 0.28075 -0.05998 0.08826 0.01993 141 19 O 1S -0.00070 0.01629 0.00067 -0.01017 -0.01357 142 2S -0.09077 0.07085 0.09545 0.11042 -0.05391 143 2PX -0.00616 0.05278 -0.02078 -0.05449 -0.04953 144 2PY 0.02221 0.02578 -0.02713 -0.03278 0.00411 145 2PZ -0.01259 0.02569 -0.02205 0.01994 0.03763 146 3S 0.18125 -0.84512 -0.19596 -0.22121 0.33989 147 3PX -0.06649 0.13223 0.06453 0.21247 0.13770 148 3PY -0.04591 0.16201 0.07936 0.05655 -0.15553 149 3PZ -0.04351 0.05419 0.06393 -0.05579 -0.23231 150 4XX 0.15014 0.03307 -0.03749 -0.22017 -0.18494 151 4YY 0.01098 0.01459 -0.00467 0.03518 0.04267 152 4ZZ -0.17864 0.02768 0.06716 0.15266 0.07314 153 4XY -0.08725 0.09225 0.03310 0.02663 -0.24402 154 4XZ -0.02602 0.17217 -0.04473 0.16065 0.10065 155 4YZ 0.04761 -0.10953 -0.07849 -0.03239 0.35394 156 20 O 1S -0.00063 -0.01630 -0.00067 0.01017 -0.01356 157 2S -0.09040 -0.07087 -0.09541 -0.11028 -0.05401 158 2PX -0.00597 -0.05279 0.02079 0.05449 -0.04947 159 2PY -0.02239 0.02579 -0.02712 -0.03272 -0.00415 160 2PZ -0.01228 -0.02569 0.02204 -0.01990 0.03762 161 3S 0.17713 0.84527 0.19591 0.22105 0.34014 162 3PX -0.06537 -0.13216 -0.06453 -0.21246 0.13743 163 3PY 0.04535 0.16212 0.07937 0.05640 0.15562 164 3PZ -0.04363 -0.05412 -0.06382 0.05575 -0.23222 165 4XX 0.15039 -0.03315 0.03750 0.22026 -0.18459 166 4YY 0.01125 -0.01452 0.00467 -0.03530 0.04274 167 4ZZ -0.17890 -0.02769 -0.06718 -0.15264 0.07275 168 4XY 0.08741 0.09230 0.03303 0.02682 0.24402 169 4XZ -0.02494 -0.17210 0.04472 -0.16065 0.10049 170 4YZ -0.04787 -0.10958 -0.07840 -0.03266 -0.35398 171 21 C 1S -0.00229 0.00000 0.00000 -0.00001 0.00406 172 2S -0.17429 0.00004 0.00009 0.00028 -0.01212 173 2PX 0.05153 0.00001 -0.00003 -0.00011 0.03026 174 2PY -0.00002 0.00368 0.01965 -0.01621 -0.00002 175 2PZ 0.02230 0.00002 0.00000 -0.00006 -0.00126 176 3S 0.19959 -0.00019 -0.00012 -0.00012 -0.14568 177 3PX -0.24715 0.00008 0.00013 0.00028 0.04775 178 3PY 0.00001 0.03442 -0.01722 -0.10847 -0.00009 179 3PZ 0.02395 0.00000 -0.00005 -0.00011 0.23891 180 4XX 0.14740 0.00004 -0.00004 0.00032 0.64461 181 4YY 0.08178 0.00001 -0.00001 -0.00004 0.01966 182 4ZZ -0.19885 -0.00006 0.00003 -0.00038 -0.64573 183 4XY 0.00030 0.06847 0.09077 0.15301 0.00012 184 4XZ 0.06409 -0.00003 0.00000 0.00005 -0.10441 185 4YZ -0.00020 -0.12408 -0.08203 -0.03669 0.00004 186 22 H 1S 0.07229 0.00003 0.00000 0.00024 0.33253 187 2S -0.08986 0.00006 0.00006 0.00000 -0.28899 188 23 H 1S -0.02664 -0.00003 0.00001 -0.00021 -0.34725 189 2S 0.11129 0.00000 -0.00006 -0.00006 0.17197 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48408 2.52226 2.54538 2.59890 1 1 C 1S 0.02257 0.00317 -0.00735 0.00396 0.00823 2 2S 0.09577 -0.06937 -0.30697 0.10870 0.07344 3 2PX -0.01363 -0.02449 -0.06988 0.07491 -0.03988 4 2PY -0.00918 0.00226 0.00298 -0.03049 0.07357 5 2PZ -0.00591 -0.00907 -0.05347 0.03730 -0.03024 6 3S -0.80034 -0.16797 0.41290 0.71865 -0.26846 7 3PX -0.29726 -0.11881 0.28552 0.31750 -0.12928 8 3PY 0.16652 0.05134 0.02274 -0.10363 -0.01908 9 3PZ -0.25965 -0.17659 0.13651 0.37576 -0.06745 10 4XX -0.06660 0.00702 0.09891 0.04650 -0.02790 11 4YY 0.12654 -0.01317 -0.00122 -0.04094 -0.06583 12 4ZZ -0.05654 0.02220 -0.01882 -0.00887 0.08425 13 4XY -0.02833 0.08755 0.08443 0.05400 0.08150 14 4XZ -0.31931 -0.02694 0.11488 -0.08569 -0.00762 15 4YZ -0.07884 -0.10158 -0.01048 0.01103 0.03904 16 2 C 1S -0.05681 -0.01408 -0.02278 0.01261 -0.00751 17 2S -0.15384 -0.27706 -0.29599 0.67661 -0.01977 18 2PX -0.01056 -0.03318 0.00383 -0.00812 -0.03735 19 2PY 0.07906 -0.03914 -0.06418 0.15923 0.00600 20 2PZ 0.07232 -0.04804 0.08621 0.03368 -0.02237 21 3S 1.69144 0.51922 0.92581 -1.33228 0.15553 22 3PX -0.09724 0.08493 0.32159 0.36661 -0.06661 23 3PY 0.43085 0.12740 0.48795 -0.98460 0.15553 24 3PZ 0.17029 -0.24174 0.24970 0.14850 -0.07575 25 4XX -0.37518 0.05332 -0.01634 -0.11712 0.03210 26 4YY 0.36606 -0.02819 0.03784 0.00345 -0.18669 27 4ZZ -0.02290 0.01895 -0.00733 -0.07048 0.15715 28 4XY -0.17721 -0.01730 -0.06975 -0.04207 0.02838 29 4XZ 0.17533 -0.02671 0.10181 -0.03914 0.09889 30 4YZ 0.21377 -0.08793 0.12823 0.10908 -0.05457 31 3 C 1S -0.05662 0.01409 0.02279 -0.01258 -0.00751 32 2S -0.14977 0.27710 0.29610 -0.67645 -0.02005 33 2PX -0.01067 0.03312 -0.00382 0.00821 -0.03727 34 2PY -0.07976 -0.03915 -0.06415 0.15929 -0.00589 35 2PZ 0.07187 0.04799 -0.08622 -0.03367 -0.02228 36 3S 1.67923 -0.51972 -0.92618 1.33112 0.15559 37 3PX -0.09761 -0.08491 -0.32160 -0.36678 -0.06645 38 3PY -0.42441 0.12754 0.48803 -0.98424 -0.15578 39 3PZ 0.16847 0.24170 -0.24973 -0.14896 -0.07556 40 4XX -0.37529 -0.05327 0.01645 0.11735 0.03212 41 4YY 0.36589 0.02811 -0.03791 -0.00361 -0.18677 42 4ZZ -0.02333 -0.01891 0.00725 0.07037 0.15732 43 4XY 0.17741 -0.01734 -0.06977 -0.04216 -0.02854 44 4XZ 0.17466 0.02670 -0.10187 0.03895 0.09884 45 4YZ -0.21315 -0.08778 0.12824 0.10917 0.05444 46 4 C 1S 0.02269 -0.00318 0.00735 -0.00398 0.00819 47 2S 0.09647 0.06931 0.30704 -0.10887 0.07322 48 2PX -0.01326 0.02446 0.06992 -0.07488 -0.03990 49 2PY 0.00973 0.00225 0.00296 -0.03040 -0.07368 50 2PZ -0.00566 0.00905 0.05347 -0.03731 -0.03024 51 3S -0.79869 0.16817 -0.41293 -0.71816 -0.26697 52 3PX -0.29607 0.11889 -0.28552 -0.31729 -0.12890 53 3PY -0.16594 0.05130 0.02281 -0.10354 0.01865 54 3PZ -0.25824 0.17670 -0.13651 -0.37551 -0.06710 55 4XX -0.06609 -0.00705 -0.09884 -0.04645 -0.02809 56 4YY 0.12561 0.01316 0.00118 0.04093 -0.06555 57 4ZZ -0.05606 -0.02217 0.01877 0.00885 0.08416 58 4XY 0.02808 0.08749 0.08447 0.05406 -0.08155 59 4XZ -0.32038 0.02700 -0.11483 0.08587 -0.00732 60 4YZ 0.07929 -0.10161 -0.01050 0.01102 -0.03907 61 5 H 1S 0.19007 0.00535 -0.05267 0.03153 -0.03702 62 2S -0.08714 -0.06928 0.08892 0.07051 -0.00651 63 6 H 1S 0.19062 -0.00541 0.05265 -0.03158 -0.03715 64 2S -0.08707 0.06932 -0.08892 -0.07041 -0.00633 65 7 C 1S 0.00846 -0.01126 -0.00394 -0.01698 0.03374 66 2S -0.12479 0.51022 -0.11122 -0.54565 0.01600 67 2PX 0.03148 0.09577 -0.00972 -0.06933 -0.22957 68 2PY -0.02424 0.16256 0.01933 -0.01111 0.15527 69 2PZ -0.03393 0.09473 -0.07570 -0.10301 -0.09650 70 3S -0.05181 -0.01780 0.83541 1.62249 -0.72253 71 3PX 0.02447 0.66301 0.75473 -0.05481 -0.40346 72 3PY 0.07874 0.40200 0.73933 0.67722 -0.21194 73 3PZ 0.01245 -0.27169 0.74665 0.52692 -0.53837 74 4XX 0.10304 0.29379 -0.01524 0.30040 -0.09027 75 4YY 0.04506 0.23432 0.00377 -0.03091 0.09031 76 4ZZ -0.07615 -0.62805 0.04118 -0.17382 0.03602 77 4XY -0.03143 0.29756 0.31637 -0.32423 -0.04150 78 4XZ -0.03633 -0.02306 0.13622 -0.14556 -0.39517 79 4YZ -0.02662 -0.11506 -0.23715 0.26324 0.00611 80 8 H 1S 0.05364 0.23426 0.20465 0.01249 0.01939 81 2S 0.02915 0.00316 0.36679 0.13968 -0.19930 82 9 C 1S 0.00835 0.01126 0.00394 0.01697 0.03375 83 2S -0.12600 -0.51017 0.11100 0.54566 0.01617 84 2PX 0.03148 -0.09574 0.00965 0.06935 -0.22957 85 2PY 0.02401 0.16255 0.01933 -0.01111 -0.15522 86 2PZ -0.03397 -0.09468 0.07566 0.10303 -0.09652 87 3S -0.04585 0.01797 -0.83532 -1.62227 -0.72304 88 3PX 0.02327 -0.66301 -0.75482 0.05495 -0.40319 89 3PY -0.08051 0.40205 0.73942 0.67734 0.21222 90 3PZ 0.01363 0.27174 -0.74642 -0.52664 -0.53830 91 4XX 0.10260 -0.29373 0.01515 -0.30046 -0.09032 92 4YY 0.04530 -0.23433 -0.00364 0.03079 0.09025 93 4ZZ -0.07587 0.62798 -0.04117 0.17397 0.03609 94 4XY 0.03078 0.29754 0.31640 -0.32429 0.04146 95 4XZ -0.03667 0.02311 -0.13624 0.14560 -0.39511 96 4YZ 0.02727 -0.11530 -0.23713 0.26321 -0.00599 97 10 H 1S 0.05356 -0.23433 -0.20467 -0.01251 0.01943 98 2S 0.02909 -0.00318 -0.36674 -0.13966 -0.19926 99 11 H 1S -0.32040 0.03205 0.05156 0.09868 0.11055 100 2S 0.12239 -0.03066 -0.11483 0.25479 0.02792 101 12 H 1S -0.32034 -0.03195 -0.05150 -0.09853 0.11046 102 2S 0.12364 0.03058 0.11485 -0.25485 0.02781 103 13 C 1S 0.02626 0.01996 -0.05256 -0.00484 0.00356 104 2S 0.16645 0.23768 -0.42390 -0.09530 -0.24067 105 2PX 0.05138 0.01960 -0.03156 -0.04955 -0.03304 106 2PY -0.04579 0.03116 -0.05659 -0.04511 0.03159 107 2PZ 0.06972 -0.02882 0.01272 0.09530 0.10860 108 3S -0.77918 -0.74668 2.12679 -0.32333 0.06776 109 3PX 0.02699 -0.09963 0.48370 0.90813 0.19668 110 3PY -0.07177 0.27886 -0.64346 0.11162 -0.08499 111 3PZ 0.54255 0.24595 -0.90348 -0.32896 -0.21683 112 4XX 0.16144 0.09302 -0.01379 0.04843 0.08433 113 4YY 0.09040 -0.09080 0.18749 0.10951 0.01261 114 4ZZ -0.25573 -0.03805 -0.15177 -0.14374 -0.00201 115 4XY -0.03623 0.02023 0.32902 0.16395 0.06082 116 4XZ -0.31639 -0.09016 0.41008 0.42667 0.02384 117 4YZ 0.10909 -0.03784 0.06754 -0.10372 0.03729 118 14 H 1S 0.07904 0.01582 -0.46446 -0.31682 -0.11702 119 2S -0.05418 0.09441 0.07207 -0.10224 0.06654 120 15 H 1S -0.13349 -0.02072 0.28845 0.42936 0.03841 121 2S -0.06043 -0.07878 0.13403 0.20611 0.15178 122 16 C 1S 0.02657 -0.01997 0.05255 0.00482 0.00354 123 2S 0.16837 -0.23774 0.42391 0.09529 -0.24081 124 2PX 0.05139 -0.01962 0.03153 0.04952 -0.03300 125 2PY 0.04556 0.03116 -0.05660 -0.04512 -0.03161 126 2PZ 0.07016 0.02882 -0.01276 -0.09543 0.10858 127 3S -0.79315 0.74698 -2.12659 0.32398 0.06863 128 3PX 0.02941 0.09962 -0.48353 -0.90815 0.19636 129 3PY 0.06808 0.27888 -0.64372 0.11139 0.08534 130 3PZ 0.54675 -0.24609 0.90335 0.32883 -0.21714 131 4XX 0.16242 -0.09301 0.01356 -0.04875 0.08429 132 4YY 0.08963 0.09075 -0.18752 -0.10952 0.01268 133 4ZZ -0.25592 0.03809 0.15201 0.14403 -0.00204 134 4XY 0.03683 0.02020 0.32911 0.16398 -0.06088 135 4XZ -0.31675 0.09027 -0.40993 -0.42640 0.02381 136 4YZ -0.10847 -0.03781 0.06741 -0.10376 -0.03726 137 17 H 1S 0.07953 -0.01584 0.46445 0.31677 -0.11705 138 2S -0.05499 -0.09446 -0.07207 0.10225 0.06674 139 18 H 1S -0.13292 0.02073 -0.28845 -0.42930 0.03837 140 2S -0.06025 0.07882 -0.13402 -0.20614 0.15173 141 19 O 1S 0.00138 -0.00299 -0.02145 -0.00520 -0.06144 142 2S -0.08075 -0.21695 -0.01894 0.11456 -0.92390 143 2PX 0.02046 -0.00672 -0.06428 -0.05074 -0.01494 144 2PY 0.01412 0.08674 -0.00864 -0.02708 0.08657 145 2PZ -0.02205 0.05664 0.02612 -0.01070 -0.02236 146 3S 0.11481 0.43899 0.63179 0.06571 3.05724 147 3PX -0.05061 0.10935 0.04514 0.01809 -0.25908 148 3PY -0.05125 -0.32728 -0.19760 0.05736 -1.28062 149 3PZ 0.09517 -0.24643 -0.10320 -0.03736 -0.01314 150 4XX 0.02423 -0.38466 0.11896 -0.26096 -0.22176 151 4YY 0.04360 0.12822 0.07771 -0.08048 0.37414 152 4ZZ -0.05982 0.21920 -0.31349 0.30764 -0.42539 153 4XY 0.11154 0.02708 -0.05750 -0.04566 0.09096 154 4XZ -0.00736 0.23574 -0.06006 -0.03261 0.31723 155 4YZ -0.20542 0.24650 0.16022 -0.04147 -0.09783 156 20 O 1S 0.00142 0.00300 0.02142 0.00521 -0.06144 157 2S -0.08112 0.21702 0.01875 -0.11434 -0.92394 158 2PX 0.02068 0.00672 0.06427 0.05074 -0.01495 159 2PY -0.01422 0.08675 -0.00864 -0.02705 -0.08656 160 2PZ -0.02213 -0.05664 -0.02611 0.01072 -0.02237 161 3S 0.11534 -0.43928 -0.63106 -0.06632 3.05741 162 3PX -0.05138 -0.10935 -0.04511 -0.01801 -0.25907 163 3PY 0.05136 -0.32742 -0.19732 0.05710 1.28066 164 3PZ 0.09548 0.24642 0.10311 0.03736 -0.01291 165 4XX 0.02519 0.38473 -0.11908 0.26097 -0.22169 166 4YY 0.04339 -0.12834 -0.07769 0.08037 0.37413 167 4ZZ -0.06041 -0.21910 0.31347 -0.30753 -0.42547 168 4XY -0.11143 0.02712 -0.05746 -0.04561 -0.09103 169 4XZ -0.00800 -0.23579 0.06017 0.03257 0.31723 170 4YZ 0.20536 0.24652 0.16006 -0.04147 0.09801 171 21 C 1S 0.01004 0.00000 0.00001 -0.00001 0.07428 172 2S -0.17435 0.00002 0.00000 0.00012 -0.43901 173 2PX 0.08380 -0.00002 0.00003 -0.00007 0.37895 174 2PY -0.00004 -0.08063 -0.00674 0.02809 -0.00004 175 2PZ 0.05889 -0.00002 0.00005 -0.00005 0.41715 176 3S -0.06263 0.00010 -0.00036 0.00015 -2.14702 177 3PX -0.11047 -0.00002 0.00018 0.00002 0.79020 178 3PY -0.00019 -0.05022 -0.12129 0.02708 -0.00002 179 3PZ 0.03597 -0.00008 0.00010 -0.00006 0.57041 180 4XX -0.36938 -0.00002 0.00010 0.00007 0.10357 181 4YY 0.01284 0.00001 -0.00007 0.00000 0.02704 182 4ZZ 0.41683 0.00000 -0.00002 -0.00011 0.04168 183 4XY 0.00029 0.03658 -0.16068 0.09178 0.00006 184 4XZ -0.04238 0.00005 -0.00013 0.00007 -0.56707 185 4YZ -0.00015 0.00437 0.31426 -0.17754 -0.00007 186 22 H 1S -0.23319 0.00000 0.00006 0.00005 0.09796 187 2S 0.09445 0.00003 -0.00002 -0.00002 0.06376 188 23 H 1S 0.21996 0.00001 -0.00006 -0.00005 -0.01726 189 2S -0.01296 -0.00002 0.00001 -0.00002 0.04487 166 167 168 169 170 V V V V V Eigenvalues -- 2.62741 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.03648 -0.09126 0.00238 -0.05541 -0.02251 2 2S -0.07596 -0.29576 0.03105 -0.06224 0.08169 3 2PX -0.27690 0.11499 0.01124 0.02937 0.16186 4 2PY 0.27543 0.18510 -0.12223 0.22588 -0.03492 5 2PZ -0.20685 0.07068 0.02523 0.04583 0.16246 6 3S -0.95989 4.83464 -0.18204 2.09018 0.93767 7 3PX -0.41313 1.32207 0.09891 0.44906 0.33379 8 3PY 0.05294 1.45784 -0.45523 0.74327 -0.40945 9 3PZ -0.39067 1.40746 0.32146 0.36691 0.28445 10 4XX -0.07538 -0.19364 -0.09686 -0.37146 0.13301 11 4YY -0.08979 0.44849 -0.24082 0.44385 -0.21183 12 4ZZ 0.16406 -0.23926 0.26501 -0.09708 0.19729 13 4XY 0.31770 0.10293 -0.11044 0.11532 -0.10515 14 4XZ -0.24091 0.46377 0.11148 0.17665 0.39425 15 4YZ 0.24382 0.23604 -0.32458 -0.27947 -0.13577 16 2 C 1S -0.05662 0.05185 0.01606 -0.00469 -0.00415 17 2S 0.00756 0.62630 0.01420 0.19381 -0.06955 18 2PX -0.18044 0.13251 0.07449 0.14235 0.18530 19 2PY 0.15224 0.03955 -0.04990 0.03489 -0.06837 20 2PZ -0.10569 0.11435 0.06752 0.12212 0.26054 21 3S 1.49215 -3.28238 -0.56702 -0.85157 -0.12209 22 3PX -0.28991 0.49598 0.24092 0.09826 0.61636 23 3PY 0.66635 -1.76864 -0.22714 -0.50867 -0.01720 24 3PZ -0.09895 0.14098 -0.18553 0.10840 0.86533 25 4XX 0.03676 0.08738 -0.19049 -0.30247 -0.21070 26 4YY -0.39024 -0.18185 -0.02169 -0.13902 -0.24484 27 4ZZ 0.29625 0.00324 0.14612 0.34399 0.39568 28 4XY -0.19816 0.21186 0.07160 0.09080 0.43575 29 4XZ 0.63495 -0.23513 -0.05579 -0.08748 -0.03647 30 4YZ -0.18476 0.10319 -0.17728 -0.02382 0.52157 31 3 C 1S -0.05664 -0.05182 -0.01609 0.00465 -0.00420 32 2S 0.00728 -0.62626 -0.01427 -0.19459 -0.06762 33 2PX -0.18052 -0.13242 -0.07435 -0.14021 0.18697 34 2PY -0.15216 0.03965 -0.04987 0.03572 0.06797 35 2PZ -0.10576 -0.11431 -0.06727 -0.11913 0.26203 36 3S 1.49349 3.28153 0.56769 0.84985 -0.13113 37 3PX -0.29023 -0.49615 -0.24049 -0.09120 0.61760 38 3PY -0.66699 -1.76816 -0.22752 -0.50825 0.02238 39 3PZ -0.09922 -0.14125 0.18653 -0.09864 0.86645 40 4XX 0.03657 -0.08726 0.19032 0.30015 -0.21460 41 4YY -0.39028 0.18178 0.02116 0.13609 -0.24613 42 4ZZ 0.29650 -0.00328 -0.14553 -0.33943 0.39976 43 4XY 0.19803 0.21175 0.07116 0.08570 -0.43679 44 4XZ 0.63514 0.23492 0.05613 0.08711 -0.03767 45 4YZ 0.18469 0.10313 -0.17784 -0.02967 -0.52119 46 4 C 1S 0.03653 0.09124 -0.00238 0.05515 -0.02313 47 2S -0.07575 0.29578 -0.03106 0.06312 0.08116 48 2PX -0.27700 -0.11485 -0.01123 -0.02749 0.16219 49 2PY -0.27522 0.18523 -0.12235 0.22627 0.03236 50 2PZ -0.20692 -0.07058 -0.02519 -0.04395 0.16300 51 3S -0.96245 -4.83415 0.18264 -2.07918 0.96023 52 3PX -0.41382 -1.32162 -0.09877 -0.44502 0.33867 53 3PY -0.05193 1.45829 -0.45471 0.74802 0.40155 54 3PZ -0.39126 -1.40701 -0.32138 -0.36342 0.28863 55 4XX -0.07555 0.19369 0.09701 0.37299 0.12858 56 4YY -0.08994 -0.44858 0.24061 -0.44625 -0.20698 57 4ZZ 0.16433 0.23930 -0.26476 0.09932 0.19648 58 4XY -0.31767 0.10299 -0.11043 0.11637 0.10386 59 4XZ -0.24120 -0.46357 -0.11119 -0.17210 0.39632 60 4YZ -0.24346 0.23609 -0.32446 -0.27795 0.13928 61 5 H 1S -0.09985 -0.20979 0.07966 -0.00905 -0.11826 62 2S -0.07845 0.56186 -0.02351 0.12879 0.10368 63 6 H 1S -0.09970 0.20979 -0.07986 0.00768 -0.11821 64 2S -0.07875 -0.56178 0.02361 -0.12754 0.10497 65 7 C 1S -0.00063 -0.03921 -0.02974 0.03027 0.00169 66 2S -0.05830 -0.17733 -0.08304 0.10953 0.00207 67 2PX 0.10503 -0.08490 -0.01829 0.00629 -0.00621 68 2PY -0.02339 0.24135 0.18955 -0.23518 0.00075 69 2PZ 0.02046 -0.06662 -0.03224 0.03735 -0.02253 70 3S 0.22427 1.67132 1.23710 -1.21734 -0.07102 71 3PX 0.08612 0.03249 0.12162 0.01673 -0.00564 72 3PY -0.04081 0.89111 0.76093 -0.74859 0.05639 73 3PZ 0.09806 0.46059 0.27567 -0.09576 0.02035 74 4XX 0.01285 -0.21787 -0.22583 0.23831 -0.01148 75 4YY -0.00213 0.43717 0.37420 -0.48161 0.00918 76 4ZZ 0.05126 -0.17942 -0.11277 0.16595 -0.00985 77 4XY 0.01039 0.10109 0.03287 0.02067 0.02987 78 4XZ 0.14134 -0.13144 0.01460 -0.02462 0.00844 79 4YZ 0.00161 0.05114 0.13370 -0.15476 0.02748 80 8 H 1S -0.05734 0.00429 -0.07120 0.11209 -0.00998 81 2S 0.02615 0.19599 0.19772 -0.15444 0.06785 82 9 C 1S -0.00064 0.03922 0.02974 -0.03024 0.00201 83 2S -0.05825 0.17743 0.08305 -0.10931 0.00334 84 2PX 0.10509 0.08482 0.01835 -0.00640 -0.00620 85 2PY 0.02330 0.24126 0.18957 -0.23523 0.00166 86 2PZ 0.02049 0.06666 0.03228 -0.03764 -0.02216 87 3S 0.22455 -1.67157 -1.23698 1.21618 -0.08445 88 3PX 0.08607 -0.03264 -0.12157 -0.01690 -0.00554 89 3PY 0.04067 0.89138 0.76101 -0.74908 -0.04840 90 3PZ 0.09792 -0.46069 -0.27544 0.09555 0.01913 91 4XX 0.01273 0.21783 0.22584 -0.23843 -0.00912 92 4YY -0.00195 -0.43719 -0.37425 0.48172 0.00424 93 4ZZ 0.05118 0.17942 0.11282 -0.16615 -0.00809 94 4XY -0.01043 0.10107 0.03284 0.02037 -0.03019 95 4XZ 0.14138 0.13132 -0.01449 0.02462 0.00812 96 4YZ -0.00168 0.05099 0.13356 -0.15492 -0.02588 97 10 H 1S -0.05742 -0.00431 0.07114 -0.11219 -0.00882 98 2S 0.02613 -0.19611 -0.19763 0.15507 0.06622 99 11 H 1S 0.20369 -0.05723 -0.01448 -0.06845 0.12427 100 2S 0.03408 0.33770 0.13676 0.13014 -0.05910 101 12 H 1S 0.20371 0.05723 0.01479 0.06991 0.12347 102 2S 0.03398 -0.33779 -0.13682 -0.13086 -0.05759 103 13 C 1S 0.02346 0.02591 -0.04802 0.00130 0.04186 104 2S 0.03988 -0.03625 -0.01577 0.28971 -0.04330 105 2PX 0.04960 0.01443 -0.02156 0.00956 0.06553 106 2PY -0.11852 0.01562 -0.20954 0.01894 -0.08284 107 2PZ 0.11415 0.11237 0.02068 -0.06837 0.18461 108 3S -0.49002 -1.44582 0.82935 -0.89759 -0.80328 109 3PX -0.03153 0.28928 0.31654 -0.25691 0.07226 110 3PY 0.04176 0.42378 -0.69453 0.43127 -0.20195 111 3PZ 0.33173 0.32337 0.11539 0.22022 0.46031 112 4XX 0.20410 0.12016 -0.36905 -0.12569 0.22787 113 4YY -0.04520 -0.07531 0.65248 -0.02175 0.13056 114 4ZZ -0.11227 0.03902 -0.40751 0.03192 -0.29288 115 4XY -0.00313 -0.01514 -0.08522 -0.16067 0.07822 116 4XZ 0.00041 0.04235 -0.02760 0.13440 -0.16338 117 4YZ 0.20614 -0.04412 -0.11821 -0.32954 0.25612 118 14 H 1S -0.02369 0.01140 0.07778 0.16892 -0.03635 119 2S 0.04287 -0.05050 -0.15062 0.06216 -0.04651 120 15 H 1S -0.06355 0.07367 0.10673 0.08895 -0.03631 121 2S -0.05819 0.03255 0.01690 -0.15828 -0.03049 122 16 C 1S 0.02344 -0.02592 0.04808 -0.00083 0.04180 123 2S 0.03999 0.03614 0.01571 -0.29029 -0.04006 124 2PX 0.04961 -0.01447 0.02169 -0.00881 0.06565 125 2PY 0.11858 0.01557 -0.20937 0.01984 0.08280 126 2PZ 0.11410 -0.11238 -0.02043 0.07050 0.18376 127 3S -0.48938 1.44616 -0.83062 0.88857 -0.81166 128 3PX -0.03162 -0.28935 -0.31642 0.25775 0.06953 129 3PY -0.04155 0.42391 -0.69428 0.43363 0.19772 130 3PZ 0.33177 -0.32354 -0.11474 -0.21508 0.46278 131 4XX 0.20383 -0.12022 0.36944 0.12827 0.22585 132 4YY -0.04488 0.07533 -0.65228 0.02335 0.13109 133 4ZZ -0.11242 -0.03898 0.40705 -0.03533 -0.29288 134 4XY 0.00309 -0.01519 -0.08531 -0.16159 -0.07626 135 4XZ 0.00017 -0.04226 0.02738 -0.13629 -0.16203 136 4YZ -0.20606 -0.04402 -0.11888 -0.33238 -0.25200 137 17 H 1S -0.02354 -0.01148 -0.07785 -0.16938 -0.03428 138 2S 0.04280 0.05059 0.15059 -0.06269 -0.04601 139 18 H 1S -0.06360 -0.07363 -0.10680 -0.08934 -0.03526 140 2S -0.05825 -0.03250 -0.01696 0.15800 -0.03240 141 19 O 1S 0.01854 0.02776 0.01418 -0.01326 0.00103 142 2S 0.21356 0.11727 0.06540 -0.19056 0.10168 143 2PX 0.00911 0.04493 0.02453 -0.00812 -0.01141 144 2PY -0.01352 0.02125 0.01435 -0.01864 -0.00584 145 2PZ -0.00170 0.01135 0.01156 -0.01806 0.00436 146 3S -0.78541 -0.39766 -0.19374 0.50961 -0.27828 147 3PX 0.09436 -0.18577 -0.13886 0.10503 -0.02484 148 3PY 0.29185 0.22034 0.11383 -0.21785 0.15140 149 3PZ 0.03317 -0.07101 -0.08066 0.13527 -0.08547 150 4XX 0.04061 0.11736 0.07684 -0.05940 0.04850 151 4YY -0.06710 -0.13529 -0.09234 0.16042 -0.10028 152 4ZZ 0.11391 0.10234 0.04312 -0.08544 0.04354 153 4XY -0.05758 0.05751 0.08110 -0.10452 0.03482 154 4XZ -0.08964 -0.21058 -0.10421 0.09144 0.02006 155 4YZ 0.01682 0.08574 0.06949 -0.09987 0.04055 156 20 O 1S 0.01855 -0.02778 -0.01416 0.01326 0.00092 157 2S 0.21352 -0.11757 -0.06514 0.19147 0.09977 158 2PX 0.00914 -0.04495 -0.02455 0.00799 -0.01146 159 2PY 0.01350 0.02121 0.01435 -0.01861 0.00605 160 2PZ -0.00168 -0.01136 -0.01156 0.01809 0.00417 161 3S -0.78548 0.39869 0.19289 -0.51203 -0.27346 162 3PX 0.09429 0.18565 0.13892 -0.10541 -0.02372 163 3PY -0.29186 0.22079 0.11348 -0.21921 -0.14930 164 3PZ 0.03305 0.07106 0.08063 -0.13628 -0.08400 165 4XX 0.04064 -0.11743 -0.07678 0.05992 0.04797 166 4YY -0.06711 0.13541 0.09220 -0.16137 -0.09859 167 4ZZ 0.11392 -0.10247 -0.04301 0.08576 0.04266 168 4XY 0.05755 0.05739 0.08106 -0.10493 -0.03373 169 4XZ -0.08960 0.21067 0.10416 -0.09122 0.02087 170 4YZ -0.01689 0.08581 0.06947 -0.10035 -0.03956 171 21 C 1S -0.01677 0.00001 -0.00001 -0.00006 -0.01206 172 2S 0.00898 -0.00005 -0.00001 -0.00018 -0.01433 173 2PX -0.06133 0.00005 -0.00004 -0.00016 -0.03735 174 2PY -0.00001 0.25157 0.17474 -0.26574 0.00134 175 2PZ -0.08973 0.00009 -0.00004 -0.00035 -0.06563 176 3S 0.59954 -0.00034 0.00042 0.00219 0.41512 177 3PX -0.27691 0.00016 -0.00023 -0.00132 -0.24200 178 3PY -0.00003 0.35152 0.23149 -0.32587 0.00165 179 3PZ -0.12395 0.00011 -0.00004 -0.00025 -0.04757 180 4XX 0.00334 0.00001 -0.00002 -0.00014 -0.02295 181 4YY -0.01663 0.00008 0.00006 0.00005 0.00875 182 4ZZ 0.00411 -0.00007 -0.00002 0.00027 0.03940 183 4XY 0.00001 -0.26246 -0.17505 0.26200 -0.00134 184 4XZ 0.14428 -0.00012 0.00007 0.00049 0.09201 185 4YZ 0.00003 -0.26601 -0.18247 0.26983 -0.00137 186 22 H 1S -0.03130 0.00003 -0.00004 -0.00032 -0.05775 187 2S -0.06395 0.00001 -0.00004 -0.00019 -0.03433 188 23 H 1S -0.00072 -0.00001 0.00002 0.00014 0.02312 189 2S 0.02562 -0.00001 0.00003 0.00024 0.04221 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76593 2.80389 2.86687 2.87995 1 1 C 1S 0.03644 0.00322 0.00784 0.00507 0.00694 2 2S 0.29416 0.05989 0.04155 -0.01534 0.13543 3 2PX -0.12048 -0.00289 -0.03304 -0.00523 -0.01194 4 2PY 0.19060 0.00780 0.00858 -0.03252 0.04022 5 2PZ -0.08422 -0.01758 -0.01749 0.00478 -0.02914 6 3S -3.14577 -0.20735 -1.03525 -0.26934 -0.42644 7 3PX -1.23007 -0.08246 -0.40707 -0.03819 -0.19546 8 3PY -0.53645 0.05193 -0.22289 -0.14426 0.04310 9 3PZ -1.31421 -0.02235 -0.38906 -0.03334 -0.09451 10 4XX -0.22844 -0.02247 0.00534 0.01805 -0.04931 11 4YY 0.29242 0.00205 -0.00567 -0.04840 -0.01553 12 4ZZ -0.05809 -0.00929 -0.01545 0.05294 0.00265 13 4XY 0.06451 0.00881 -0.03098 -0.01534 0.02451 14 4XZ -0.34521 -0.03731 -0.02876 0.03097 -0.06114 15 4YZ -0.20034 0.00520 0.01931 -0.04912 0.01943 16 2 C 1S -0.07983 -0.00422 -0.01699 -0.00218 -0.01092 17 2S -0.83723 -0.03441 -0.48234 -0.16640 -0.07345 18 2PX -0.12907 -0.01673 -0.04251 0.00102 -0.02468 19 2PY 0.01613 0.00267 -0.08054 -0.02809 0.00838 20 2PZ 0.01718 -0.01862 -0.09843 0.04599 -0.02223 21 3S 4.27788 0.16083 1.05774 0.35910 0.44523 22 3PX -0.17207 -0.02297 -0.05188 0.08366 -0.04706 23 3PY 1.92052 0.03034 0.68729 0.18285 0.15637 24 3PZ 0.39739 -0.11332 -0.18535 0.05312 -0.17443 25 4XX -0.23994 0.02704 0.18553 -0.01999 0.03293 26 4YY 0.16952 0.01125 0.00208 0.02500 0.00311 27 4ZZ 0.29020 -0.03069 -0.05338 0.06297 -0.02619 28 4XY -0.19860 -0.03005 0.03041 0.01940 -0.04589 29 4XZ 0.28953 0.00058 -0.04620 0.01703 0.03654 30 4YZ 0.07349 -0.02829 -0.12956 0.04423 -0.04030 31 3 C 1S 0.07982 -0.00424 0.01700 0.00219 -0.01092 32 2S 0.83723 -0.03466 0.48232 0.16643 -0.07337 33 2PX 0.12910 -0.01676 0.04247 -0.00102 -0.02463 34 2PY 0.01610 -0.00265 -0.08054 -0.02809 -0.00836 35 2PZ -0.01712 -0.01863 0.09845 -0.04599 -0.02221 36 3S -4.27758 0.16203 -1.05799 -0.35918 0.44494 37 3PX 0.17260 -0.02299 0.05197 -0.08362 -0.04700 38 3PY 1.92034 -0.03090 0.68732 0.18290 -0.15625 39 3PZ -0.39680 -0.11324 0.18555 -0.05300 -0.17436 40 4XX 0.23977 0.02706 -0.18561 0.01999 0.03293 41 4YY -0.16954 0.01129 -0.00200 -0.02502 0.00305 42 4ZZ -0.29003 -0.03067 0.05341 -0.06295 -0.02618 43 4XY -0.19877 0.03010 0.03041 0.01938 0.04583 44 4XZ -0.28935 0.00067 0.04614 -0.01699 0.03652 45 4YZ 0.07344 0.02825 -0.12961 0.04423 0.04023 46 4 C 1S -0.03644 0.00324 -0.00785 -0.00508 0.00694 47 2S -0.29405 0.05996 -0.04153 0.01532 0.13544 48 2PX 0.12051 -0.00293 0.03306 0.00522 -0.01191 49 2PY 0.19050 -0.00779 0.00859 -0.03252 -0.04015 50 2PZ 0.08428 -0.01761 0.01753 -0.00478 -0.02912 51 3S 3.14585 -0.20848 1.03539 0.26945 -0.42641 52 3PX 1.22995 -0.08282 0.40708 0.03822 -0.19534 53 3PY -0.53666 -0.05162 -0.22297 -0.14425 -0.04288 54 3PZ 1.31406 -0.02273 0.38905 0.03333 -0.09443 55 4XX 0.22847 -0.02244 -0.00536 -0.01804 -0.04925 56 4YY -0.29251 0.00202 0.00568 0.04841 -0.01563 57 4ZZ 0.05812 -0.00928 0.01546 -0.05295 0.00268 58 4XY 0.06432 -0.00880 -0.03097 -0.01532 -0.02447 59 4XZ 0.34523 -0.03741 0.02879 -0.03097 -0.06109 60 4YZ -0.20047 -0.00518 0.01933 -0.04910 -0.01939 61 5 H 1S 0.12364 0.02201 -0.01169 0.00244 0.02007 62 2S -0.42552 -0.00032 -0.13490 -0.01615 -0.02759 63 6 H 1S -0.12370 0.02204 0.01168 -0.00244 0.02007 64 2S 0.42548 -0.00045 0.13489 0.01615 -0.02758 65 7 C 1S 0.02040 0.02611 0.10186 -0.01587 0.02802 66 2S 0.15107 -0.09146 0.64205 0.06174 -0.18668 67 2PX -0.04676 -0.25701 -0.27623 -0.09537 -0.32202 68 2PY 0.13904 0.17847 -0.23354 0.28263 0.08274 69 2PZ -0.05914 -0.16149 -0.03076 -0.07265 -0.22880 70 3S -1.07849 -0.60933 -5.68246 0.43078 -0.97006 71 3PX -0.11837 -0.18938 -0.75616 -0.02178 -0.37010 72 3PY -0.02875 0.16192 -2.30585 0.29552 0.32772 73 3PZ -0.50481 -0.19697 -1.89565 -0.01314 -0.33061 74 4XX -0.21064 -0.03746 0.18631 -0.23071 -0.22113 75 4YY 0.32780 -0.04503 -0.47818 0.55703 0.21568 76 4ZZ -0.03546 0.09115 0.11927 -0.30823 -0.07969 77 4XY 0.04318 0.25631 0.00801 -0.44739 0.13241 78 4XZ -0.00893 -0.18771 -0.42152 -0.10646 -0.37876 79 4YZ 0.05479 0.18866 -0.38962 -0.50467 0.10491 80 8 H 1S -0.04896 -0.02768 0.25014 0.27605 0.05042 81 2S 0.04069 0.05113 -0.71663 -0.10441 0.01789 82 9 C 1S -0.02040 0.02612 -0.10187 0.01586 0.02803 83 2S -0.15127 -0.09138 -0.64209 -0.06171 -0.18665 84 2PX 0.04674 -0.25702 0.27623 0.09547 -0.32195 85 2PY 0.13906 -0.17845 -0.23358 0.28264 -0.08260 86 2PZ 0.05913 -0.16153 0.03071 0.07278 -0.22877 87 3S 1.07863 -0.60985 5.68263 -0.43046 -0.97024 88 3PX 0.11841 -0.18942 0.75606 0.02189 -0.37010 89 3PY -0.02902 -0.16178 -2.30612 0.29561 -0.32752 90 3PZ 0.50501 -0.19724 1.89519 0.01332 -0.33075 91 4XX 0.21066 -0.03747 -0.18627 0.23078 -0.22104 92 4YY -0.32779 -0.04493 0.47829 -0.55692 0.21553 93 4ZZ 0.03552 0.09108 -0.11940 0.30810 -0.07964 94 4XY 0.04313 -0.25624 0.00792 -0.44736 -0.13247 95 4XZ 0.00899 -0.18778 0.42148 0.10647 -0.37873 96 4YZ 0.05468 -0.18869 -0.38947 -0.50483 -0.10501 97 10 H 1S 0.04896 -0.02768 -0.25012 -0.27606 0.05032 98 2S -0.04057 0.05110 0.71654 0.10441 0.01789 99 11 H 1S 0.11626 -0.02565 -0.04149 0.01883 -0.02166 100 2S -0.44609 0.01674 -0.11993 -0.05355 0.03661 101 12 H 1S -0.11622 -0.02562 0.04148 -0.01883 -0.02169 102 2S 0.44613 0.01659 0.11994 0.05353 0.03662 103 13 C 1S -0.03529 -0.00444 0.01176 -0.00772 -0.00607 104 2S -0.21544 -0.04661 0.27635 -0.03907 0.02168 105 2PX -0.06097 -0.00917 0.05048 -0.01277 0.01709 106 2PY 0.12105 0.01043 -0.04003 0.01735 -0.00858 107 2PZ -0.20584 -0.00093 -0.06668 -0.02577 -0.00322 108 3S 2.28323 0.12416 -0.19915 0.33561 0.04018 109 3PX -0.34301 0.03079 -0.49663 0.02462 -0.05190 110 3PY 0.21074 0.01823 -0.04633 -0.02015 0.04521 111 3PZ -0.97258 -0.04562 0.40371 -0.15961 0.01749 112 4XX -0.01232 -0.00318 -0.06136 -0.01236 -0.01494 113 4YY -0.35539 -0.00819 0.13331 -0.04037 -0.02519 114 4ZZ 0.36182 0.01973 -0.14067 0.04831 0.00306 115 4XY -0.04692 -0.00772 0.04526 -0.00380 -0.02317 116 4XZ 0.17534 -0.00250 -0.08612 0.02021 -0.01353 117 4YZ -0.15774 -0.01570 0.03244 -0.01508 -0.01006 118 14 H 1S -0.09127 0.00559 0.11182 -0.02477 0.02015 119 2S -0.08267 -0.05640 0.10172 -0.00538 0.00226 120 15 H 1S -0.08222 -0.00729 -0.06371 -0.00165 -0.02117 121 2S -0.07225 0.01781 -0.22399 0.01487 -0.02810 122 16 C 1S 0.03531 -0.00445 -0.01175 0.00772 -0.00607 123 2S 0.21549 -0.04668 -0.27638 0.03907 0.02174 124 2PX 0.06103 -0.00919 -0.05047 0.01277 0.01709 125 2PY 0.12106 -0.01046 -0.04004 0.01734 0.00855 126 2PZ 0.20593 -0.00097 0.06670 0.02578 -0.00323 127 3S -2.28371 0.12478 0.19917 -0.33569 0.03989 128 3PX 0.34320 0.03076 0.49664 -0.02457 -0.05186 129 3PY 0.21059 -0.01823 -0.04623 -0.02015 -0.04539 130 3PZ 0.97285 -0.04592 -0.40384 0.15963 0.01753 131 4XX 0.01236 -0.00314 0.06141 0.01236 -0.01492 132 4YY 0.35549 -0.00830 -0.13331 0.04039 -0.02528 133 4ZZ -0.36194 0.01981 0.14063 -0.04831 0.00312 134 4XY -0.04694 0.00769 0.04526 -0.00380 0.02318 135 4XZ -0.17551 -0.00244 0.08611 -0.02023 -0.01350 136 4YZ -0.15769 0.01568 0.03240 -0.01508 0.01006 137 17 H 1S 0.09127 0.00552 -0.11181 0.02477 0.02015 138 2S 0.08265 -0.05642 -0.10175 0.00538 0.00223 139 18 H 1S 0.08220 -0.00730 0.06372 0.00165 -0.02115 140 2S 0.07224 0.01782 0.22403 -0.01486 -0.02809 141 19 O 1S 0.02198 -0.04852 0.03128 -0.03037 0.00136 142 2S 0.42710 -0.32933 0.85414 -0.04177 0.00699 143 2PX -0.00657 0.00129 -0.05072 -0.02991 0.04382 144 2PY 0.00614 -0.07699 -0.04191 -0.02985 -0.05007 145 2PZ 0.01053 0.00312 -0.01565 -0.02246 0.03256 146 3S -1.35571 1.35356 -2.86352 0.44224 -0.02062 147 3PX 0.11320 -0.25812 0.65492 0.18024 -1.07637 148 3PY 0.45666 -0.17199 0.96872 -0.06274 0.44114 149 3PZ -0.05624 -0.12551 0.17176 0.15493 -0.86896 150 4XX 0.07413 0.23282 -0.02379 0.04079 0.31481 151 4YY -0.17123 -0.51151 -0.23124 -0.15070 -0.30420 152 4ZZ 0.09901 0.06917 0.25487 -0.07253 0.05403 153 4XY 0.11084 -0.11505 -0.06521 -0.43311 0.64987 154 4XZ -0.16066 0.60833 -0.24009 0.17634 0.18676 155 4YZ 0.13747 -0.14054 0.12991 -0.28911 0.54301 156 20 O 1S -0.02198 -0.04852 -0.03128 0.03037 0.00137 157 2S -0.42699 -0.32919 -0.85416 0.04177 0.00700 158 2PX 0.00657 0.00127 0.05071 0.02990 0.04383 159 2PY 0.00617 0.07699 -0.04191 -0.02986 0.05006 160 2PZ -0.01052 0.00314 0.01563 0.02244 0.03258 161 3S 1.35543 1.35317 2.86356 -0.44222 -0.02075 162 3PX -0.11319 -0.25806 -0.65490 -0.17990 -1.07646 163 3PY 0.45644 0.17189 0.96879 -0.06258 -0.44100 164 3PZ 0.05631 -0.12549 -0.17151 -0.15467 -0.86914 165 4XX -0.07406 0.23281 0.02380 -0.04088 0.31483 166 4YY 0.17099 -0.51161 0.23118 0.15088 -0.30398 167 4ZZ -0.09886 0.06925 -0.25481 0.07241 0.05387 168 4XY 0.11084 0.11492 -0.06526 -0.43286 -0.65007 169 4XZ 0.16075 0.60833 0.24009 -0.17647 0.18661 170 4YZ 0.13754 0.14037 0.13006 -0.28891 -0.54321 171 21 C 1S 0.00000 0.02773 0.00000 0.00001 -0.07866 172 2S 0.00008 -0.01874 0.00000 -0.00004 0.25249 173 2PX -0.00004 0.05926 0.00000 0.00005 -0.29571 174 2PY 0.39084 -0.00006 0.51828 -0.34026 -0.00002 175 2PZ 0.00000 0.07559 0.00006 0.00002 -0.32732 176 3S 0.00006 -0.75676 -0.00007 -0.00034 2.15268 177 3PX -0.00001 0.00929 0.00001 0.00007 -0.37839 178 3PY 0.38418 -0.00004 0.28905 -0.32210 -0.00004 179 3PZ 0.00002 -0.03201 0.00002 0.00002 -0.35544 180 4XX 0.00003 0.39413 0.00002 0.00006 -0.35328 181 4YY -0.00002 -0.74232 0.00003 -0.00015 0.56671 182 4ZZ -0.00002 0.40247 -0.00003 0.00009 -0.24792 183 4XY -0.35235 0.00003 -0.39845 0.12349 0.00001 184 4XZ 0.00001 0.14358 -0.00004 -0.00001 0.16513 185 4YZ -0.31670 -0.00011 -0.32476 0.27975 0.00016 186 22 H 1S -0.00001 -0.09324 -0.00001 0.00001 -0.05901 187 2S -0.00001 0.22034 0.00003 0.00002 -0.15265 188 23 H 1S -0.00001 -0.07779 0.00000 0.00000 0.00246 189 2S 0.00000 0.16848 0.00001 0.00002 -0.15178 176 177 178 179 180 V V V V V Eigenvalues -- 2.94457 3.10576 3.13120 4.00623 4.10577 1 1 C 1S 0.00099 0.00436 -0.05714 -0.03378 0.00883 2 2S -0.02739 0.22682 0.08204 0.31077 -0.39487 3 2PX -0.17675 0.01770 0.08614 -0.02376 0.02797 4 2PY 0.40581 -0.01750 0.07878 0.03270 0.02159 5 2PZ -0.16364 -0.00505 0.04918 -0.03624 0.03557 6 3S 0.11102 -1.02779 2.10619 -0.18955 1.45253 7 3PX -0.68040 -0.37073 0.61997 -0.12018 0.55502 8 3PY 1.46908 -0.34317 0.58822 0.03475 0.60842 9 3PZ -0.45999 -0.21241 0.71495 -0.05089 0.45541 10 4XX -0.35288 -0.04140 -0.14046 -0.18799 0.14961 11 4YY 0.64459 -0.00437 0.38801 -0.14225 0.22087 12 4ZZ -0.26140 -0.05614 -0.35631 -0.15351 0.09977 13 4XY 0.27756 -0.13535 -0.55061 0.01526 -0.01981 14 4XZ -0.38715 -0.03622 0.02793 -0.03909 0.07219 15 4YZ 0.31034 -0.08215 -0.45038 0.01224 -0.04286 16 2 C 1S -0.00270 -0.00736 0.05162 0.01873 -0.02619 17 2S 0.22325 -0.37737 0.10001 -0.25477 0.58103 18 2PX -0.21131 -0.01240 0.17930 -0.02143 0.05976 19 2PY 0.14422 -0.05424 -0.05561 -0.00595 0.00031 20 2PZ -0.24007 -0.02623 0.11043 -0.02751 0.03781 21 3S 0.36155 0.85253 -1.91494 0.29234 -1.23075 22 3PX -0.85923 0.08796 0.11716 -0.05147 -0.09023 23 3PY -0.03515 0.47491 -0.86086 0.18170 -0.81116 24 3PZ -1.12971 0.03592 -0.21918 -0.07135 -0.20553 25 4XX 0.15717 0.07170 -0.09824 0.13844 -0.26089 26 4YY 0.04315 0.11047 0.46046 0.10330 -0.20114 27 4ZZ -0.17133 -0.02604 -0.34369 0.09654 -0.23237 28 4XY -0.39093 0.01015 -0.01677 -0.03131 0.01394 29 4XZ 0.17239 -0.07736 -0.44756 0.01483 -0.08638 30 4YZ -0.46127 0.01156 0.00075 -0.04408 -0.00809 31 3 C 1S 0.00270 0.00737 -0.05161 0.01872 0.02604 32 2S -0.22327 0.37735 -0.09999 -0.25466 -0.58014 33 2PX 0.21135 0.01236 -0.17930 -0.02142 -0.05977 34 2PY 0.14415 -0.05425 -0.05555 0.00596 0.00029 35 2PZ 0.24010 0.02623 -0.11043 -0.02750 -0.03780 36 3S -0.36152 -0.85273 1.91476 0.29246 1.23140 37 3PX 0.85912 -0.08785 -0.11736 -0.05162 0.08996 38 3PY -0.03547 0.47501 -0.86080 -0.18177 -0.81123 39 3PZ 1.12976 -0.03576 0.21901 -0.07158 0.20525 40 4XX -0.15730 -0.07175 0.09824 0.13839 0.26039 41 4YY -0.04290 -0.11043 -0.46045 0.10322 0.20053 42 4ZZ 0.17122 0.02610 0.34369 0.09648 0.23188 43 4XY -0.39085 0.01010 -0.01695 0.03131 0.01395 44 4XZ -0.17258 0.07736 0.44747 0.01484 0.08643 45 4YZ -0.46130 0.01151 0.00052 0.04410 -0.00811 46 4 C 1S -0.00099 -0.00436 0.05714 -0.03378 -0.00899 47 2S 0.02735 -0.22677 -0.08204 0.31076 0.39605 48 2PX 0.17683 -0.01768 -0.08611 -0.02377 -0.02796 49 2PY 0.40578 -0.01750 0.07884 -0.03270 0.02157 50 2PZ 0.16370 0.00506 -0.04916 -0.03625 -0.03556 51 3S -0.11102 1.02795 -2.10615 -0.18969 -1.45258 52 3PX 0.68069 0.37071 -0.61984 -0.12028 -0.55505 53 3PY 1.46886 -0.34321 0.58839 -0.03483 0.60850 54 3PZ 0.46021 0.21238 -0.71483 -0.05097 -0.45543 55 4XX 0.35299 0.04134 0.14029 -0.18800 -0.15027 56 4YY -0.64473 0.00440 -0.38774 -0.14222 -0.22145 57 4ZZ 0.26146 0.05612 0.35620 -0.15352 -0.10042 58 4XY 0.27734 -0.13536 -0.55069 -0.01525 -0.01981 59 4XZ 0.38725 0.03621 -0.02806 -0.03910 -0.07222 60 4YZ 0.31014 -0.08216 -0.45048 -0.01223 -0.04286 61 5 H 1S 0.00031 0.07454 0.29570 0.03218 0.00490 62 2S 0.02805 -0.12663 0.07931 -0.03814 0.21906 63 6 H 1S -0.00030 -0.07455 -0.29569 0.03219 -0.00480 64 2S -0.02803 0.12663 -0.07929 -0.03815 -0.21920 65 7 C 1S -0.01522 0.05495 -0.02322 -0.01588 0.08282 66 2S -0.20087 0.14355 -0.05598 0.24717 -0.76955 67 2PX 0.01443 -0.40498 0.06183 -0.05286 0.15491 68 2PY 0.06655 0.23588 -0.03995 0.04192 0.10388 69 2PZ -0.03107 -0.19923 0.03809 -0.00440 0.06218 70 3S 1.13277 -2.85761 1.07669 -0.87302 2.53948 71 3PX 0.19109 -1.00641 0.26735 -0.33972 1.11904 72 3PY 0.48961 -0.28836 0.34378 0.07252 0.49187 73 3PZ 0.48593 -1.49302 0.47250 -0.33713 1.34328 74 4XX -0.03890 -0.30784 0.04768 -0.04396 0.40529 75 4YY 0.12584 0.24497 -0.04002 -0.07705 0.50448 76 4ZZ -0.00490 0.00966 -0.03496 -0.05320 0.37493 77 4XY -0.02564 0.44149 -0.06496 -0.08594 0.01244 78 4XZ 0.03150 -0.47074 0.07871 -0.05439 0.12126 79 4YZ -0.01452 0.33449 -0.07147 -0.06456 0.03972 80 8 H 1S 0.01791 -0.14803 0.05657 0.08759 -0.07012 81 2S 0.14513 -0.20840 0.09789 -0.04071 0.39987 82 9 C 1S 0.01522 -0.05496 0.02322 -0.01586 -0.08304 83 2S 0.20096 -0.14361 0.05602 0.24705 0.77110 84 2PX -0.01435 0.40499 -0.06182 -0.05284 -0.15500 85 2PY 0.06655 0.23584 -0.03996 -0.04194 0.10379 86 2PZ 0.03115 0.19928 -0.03809 -0.00440 -0.06219 87 3S -1.13257 2.85784 -1.07666 -0.87254 -2.53937 88 3PX -0.19102 1.00640 -0.26736 -0.33944 -1.11910 89 3PY 0.48984 -0.28858 0.34394 -0.07260 0.49213 90 3PZ -0.48582 1.49303 -0.47248 -0.33687 -1.34340 91 4XX 0.03893 0.30786 -0.04768 -0.04391 -0.40621 92 4YY -0.12589 -0.24510 0.04003 -0.07696 -0.50530 93 4ZZ 0.00489 -0.00954 0.03492 -0.05311 -0.37582 94 4XY -0.02560 0.44139 -0.06495 0.08594 0.01246 95 4XZ -0.03142 0.47085 -0.07873 -0.05434 -0.12130 96 4YZ -0.01453 0.33445 -0.07147 0.06454 0.03969 97 10 H 1S -0.01794 0.14801 -0.05658 0.08758 0.07025 98 2S -0.14516 0.20836 -0.09793 -0.04060 -0.40008 99 11 H 1S 0.03106 0.04416 0.20523 -0.01767 -0.00161 100 2S 0.00283 -0.14007 0.04755 0.08717 0.23773 101 12 H 1S -0.03106 -0.04417 -0.20522 -0.01769 0.00168 102 2S -0.00284 0.14005 -0.04757 0.08715 -0.23788 103 13 C 1S 0.00107 0.00689 0.03691 0.06651 0.01607 104 2S -0.06635 0.19564 -0.02989 -0.46087 0.06898 105 2PX 0.03444 0.02767 0.02569 -0.01904 0.03805 106 2PY -0.12632 0.00899 -0.05811 0.02753 -0.01920 107 2PZ 0.12789 -0.05875 0.14380 0.00923 0.03085 108 3S -0.24496 -0.11457 -1.19792 -0.20585 -0.86951 109 3PX 0.09388 -0.34142 0.16165 0.12594 0.03447 110 3PY -0.72622 0.15678 0.02063 -0.03479 0.17303 111 3PZ 0.55362 0.09808 0.32376 0.00222 0.47734 112 4XX -0.01176 -0.01194 0.20102 0.28880 0.05187 113 4YY 0.36522 -0.06424 0.00086 0.24082 0.00084 114 4ZZ -0.34534 -0.00599 -0.07846 0.24865 -0.04260 115 4XY 0.04030 0.02393 0.06244 -0.00048 -0.00707 116 4XZ -0.11565 -0.00296 0.01337 -0.02081 -0.06515 117 4YZ 0.10588 0.03775 0.31211 0.00150 0.01851 118 14 H 1S 0.01114 0.03982 -0.04582 -0.01861 0.10078 119 2S -0.00861 0.10170 0.09747 -0.03426 -0.14559 120 15 H 1S 0.00178 -0.03759 0.01599 -0.02332 -0.01829 121 2S 0.00278 -0.13849 0.07821 0.11744 -0.06028 122 16 C 1S -0.00107 -0.00688 -0.03692 0.06653 -0.01624 123 2S 0.06638 -0.19565 0.02991 -0.46104 -0.06789 124 2PX -0.03447 -0.02766 -0.02573 -0.01904 -0.03806 125 2PY -0.12628 0.00897 -0.05810 -0.02752 -0.01919 126 2PZ -0.12792 0.05877 -0.14383 0.00922 -0.03088 127 3S 0.24497 0.11453 1.19806 -0.20578 0.87006 128 3PX -0.09392 0.34142 -0.16173 0.12602 -0.03457 129 3PY -0.72615 0.15684 0.02067 0.03493 0.17309 130 3PZ -0.55371 -0.09813 -0.32378 0.00229 -0.47724 131 4XX 0.01180 0.01195 -0.20103 0.28890 -0.05255 132 4YY -0.36527 0.06424 -0.00097 0.24092 -0.00144 133 4ZZ 0.34533 0.00599 0.07855 0.24870 0.04191 134 4XY 0.04032 0.02393 0.06248 0.00049 -0.00706 135 4XZ 0.11574 0.00295 -0.01326 -0.02083 0.06518 136 4YZ 0.10571 0.03777 0.31211 -0.00152 0.01854 137 17 H 1S -0.01115 -0.03981 0.04579 -0.01863 -0.10072 138 2S 0.00857 -0.10169 -0.09747 -0.03434 0.14548 139 18 H 1S -0.00178 0.03760 -0.01599 -0.02333 0.01837 140 2S -0.00279 0.13851 -0.07823 0.11745 0.06007 141 19 O 1S -0.00778 -0.00147 0.00816 -0.38216 -0.40011 142 2S -0.14684 0.41007 -0.13669 -0.38928 -0.57631 143 2PX -0.00762 0.00746 0.00147 0.05582 0.07598 144 2PY 0.00949 0.02954 -0.00258 0.13498 0.17068 145 2PZ -0.00771 0.00940 -0.00617 0.02058 0.00399 146 3S 0.59130 -1.45546 0.40969 4.65284 5.24341 147 3PX -0.06246 1.36961 -0.28295 -0.18038 -0.81937 148 3PY -0.20479 -0.03408 -0.06796 -0.95519 -0.82561 149 3PZ 0.02835 0.98153 -0.16664 -0.01592 -0.39218 150 4XX 0.00144 -0.50050 0.12350 -1.23296 -1.20365 151 4YY 0.04094 0.38776 -0.02783 -1.13371 -1.25970 152 4ZZ -0.04668 -0.13372 0.04523 -1.29775 -1.35598 153 4XY -0.04410 -0.42485 0.07225 -0.03978 0.14551 154 4XZ 0.02096 -0.40048 0.06597 0.08290 0.23287 155 4YZ -0.07279 -0.38076 0.05788 -0.08586 0.07049 156 20 O 1S 0.00778 0.00147 -0.00816 -0.38225 0.39998 157 2S 0.14689 -0.41004 0.13669 -0.38939 0.57610 158 2PX 0.00760 -0.00747 -0.00148 0.05583 -0.07601 159 2PY 0.00946 0.02955 -0.00259 -0.13503 0.17063 160 2PZ 0.00772 -0.00940 0.00617 0.02056 -0.00398 161 3S -0.59138 1.45537 -0.40968 4.65393 -5.24158 162 3PX 0.06272 -1.36954 0.28295 -0.18054 0.81925 163 3PY -0.20470 -0.03388 -0.06798 0.95536 -0.82523 164 3PZ -0.02824 -0.98145 0.16663 -0.01579 0.39197 165 4XX -0.00154 0.50051 -0.12351 -1.23323 1.20329 166 4YY -0.04085 -0.38762 0.02781 -1.13402 1.25927 167 4ZZ 0.04662 0.13359 -0.04523 -1.29802 1.35559 168 4XY -0.04398 -0.42490 0.07226 0.03974 0.14549 169 4XZ -0.02102 0.40038 -0.06596 0.08296 -0.23272 170 4YZ -0.07272 -0.38085 0.05790 0.08589 0.07045 171 21 C 1S 0.00000 0.00000 0.00000 -0.11845 0.00002 172 2S -0.00004 0.00000 -0.00001 0.95149 -0.00005 173 2PX 0.00003 0.00001 0.00000 0.13754 0.00002 174 2PY -0.14723 -0.36051 0.02391 0.00000 -0.06091 175 2PZ 0.00001 -0.00003 0.00000 0.11878 0.00002 176 3S -0.00017 -0.00005 0.00001 -2.06042 -0.00069 177 3PX -0.00002 0.00002 -0.00002 0.55611 0.00017 178 3PY -0.11069 -0.80261 0.11819 -0.00002 -0.41055 179 3PZ 0.00002 -0.00009 0.00001 0.60161 0.00011 180 4XX 0.00002 0.00000 0.00000 -0.55714 0.00006 181 4YY -0.00005 -0.00008 0.00001 -0.37550 0.00012 182 4ZZ 0.00003 0.00007 -0.00001 -0.55295 0.00004 183 4XY 0.09552 0.36568 -0.03349 0.00001 -0.04181 184 4XZ 0.00000 0.00004 0.00000 -0.05093 -0.00003 185 4YZ 0.09448 0.34654 -0.03852 0.00003 -0.11135 186 22 H 1S -0.00001 0.00001 0.00000 0.22973 0.00003 187 2S 0.00002 0.00001 0.00001 -0.03667 0.00005 188 23 H 1S 0.00001 0.00000 0.00000 0.22760 0.00003 189 2S 0.00003 -0.00001 0.00001 0.00609 0.00004 181 182 183 184 185 V V V V V Eigenvalues -- 4.12766 4.25202 4.26809 4.36206 4.37017 1 1 C 1S -0.19909 0.26094 -0.08449 -0.04560 0.23401 2 2S 1.36049 -1.42331 0.52514 0.31120 -1.43982 3 2PX -0.01081 0.10546 -0.01636 0.01667 0.05131 4 2PY 0.05854 -0.05468 0.03040 -0.00807 0.17045 5 2PZ 0.00892 0.06995 0.00811 0.04121 0.01015 6 3S 0.35561 -1.13006 0.30757 -0.08013 -0.43241 7 3PX -0.04335 -0.24742 0.00209 -0.07942 0.22246 8 3PY -0.02115 0.03254 -0.08942 0.01373 -0.12384 9 3PZ -0.07027 -0.16175 -0.04681 -0.08683 0.35803 10 4XX -0.78735 1.01451 -0.31937 -0.15139 0.89754 11 4YY -0.73425 0.88739 -0.30655 -0.16440 1.13764 12 4ZZ -0.78838 1.02361 -0.33896 -0.17388 0.89927 13 4XY 0.00318 -0.02562 0.00045 -0.02791 -0.02960 14 4XZ -0.01742 0.02810 -0.01099 0.00841 0.00805 15 4YZ -0.00182 -0.03113 -0.00869 -0.04186 0.00220 16 2 C 1S -0.10990 -0.06745 -0.02803 -0.12723 0.19379 17 2S 0.69586 0.34272 0.06255 0.55916 -0.67718 18 2PX -0.05144 0.09099 -0.03153 -0.00733 0.09421 19 2PY 0.04694 -0.05455 0.00655 -0.02421 0.04395 20 2PZ -0.00562 0.10238 -0.00150 0.01734 0.02713 21 3S 0.23834 0.50307 0.05729 0.68094 -1.49616 22 3PX -0.03886 -0.16180 0.10904 0.07494 0.08008 23 3PY 0.00541 0.15514 0.10796 0.10265 -0.70487 24 3PZ -0.03936 -0.19915 0.06650 -0.13903 -0.01806 25 4XX -0.38357 -0.31932 -0.04988 -0.40258 0.61303 26 4YY -0.43490 -0.27938 -0.10348 -0.49543 0.60495 27 4ZZ -0.33211 -0.22082 -0.01376 -0.40697 0.54930 28 4XY -0.03499 0.07467 0.01681 0.03137 0.05354 29 4XZ 0.07336 -0.04740 0.02945 -0.03606 -0.13774 30 4YZ 0.00684 0.09565 0.01763 0.00651 0.01181 31 3 C 1S -0.10992 -0.06751 -0.02798 -0.12694 -0.19390 32 2S 0.69641 0.34306 0.06229 0.55803 0.67753 33 2PX -0.05138 0.09100 -0.03153 -0.00717 -0.09424 34 2PY -0.04692 0.05454 -0.00655 0.02415 0.04398 35 2PZ -0.00558 0.10239 -0.00149 0.01741 -0.02711 36 3S 0.23700 0.50308 0.05722 0.67899 1.49666 37 3PX -0.03903 -0.16182 0.10913 0.07509 -0.08009 38 3PY -0.00453 -0.15500 -0.10802 -0.10178 -0.70494 39 3PZ -0.03961 -0.19928 0.06661 -0.13908 0.01768 40 4XX -0.38381 -0.31957 -0.04973 -0.40165 -0.61329 41 4YY -0.43510 -0.27954 -0.10331 -0.49447 -0.60541 42 4ZZ -0.33233 -0.22107 -0.01359 -0.40609 -0.54955 43 4XY 0.03496 -0.07465 -0.01683 -0.03146 0.05349 44 4XZ 0.07324 -0.04745 0.02943 -0.03628 0.13772 45 4YZ -0.00687 -0.09564 -0.01769 -0.00657 0.01177 46 4 C 1S -0.19906 0.26092 -0.08445 -0.04520 -0.23414 47 2S 1.35996 -1.42320 0.52489 0.30875 1.44065 48 2PX -0.01080 0.10548 -0.01636 0.01676 -0.05131 49 2PY -0.05858 0.05467 -0.03043 0.00777 0.17045 50 2PZ 0.00894 0.06996 0.00810 0.04123 -0.01010 51 3S 0.35713 -1.12980 0.30737 -0.08131 0.43261 52 3PX -0.04274 -0.24737 0.00212 -0.07920 -0.22253 53 3PY 0.02044 -0.03261 0.08958 -0.01337 -0.12376 54 3PZ -0.06976 -0.16169 -0.04677 -0.08640 -0.35812 55 4XX -0.78713 1.01444 -0.31921 -0.14984 -0.89804 56 4YY -0.73391 0.88729 -0.30636 -0.16248 -1.13811 57 4ZZ -0.78822 1.02353 -0.33880 -0.17233 -0.89979 58 4XY -0.00314 0.02560 -0.00044 0.02795 -0.02963 59 4XZ -0.01734 0.02813 -0.01099 0.00844 -0.00806 60 4YZ 0.00188 0.03112 0.00869 0.04187 0.00221 61 5 H 1S 0.08719 -0.09946 0.02928 0.04035 -0.06153 62 2S -0.18591 0.14604 -0.12013 -0.09069 0.28238 63 6 H 1S 0.08720 -0.09945 0.02926 0.04024 0.06161 64 2S -0.18564 0.14606 -0.12011 -0.09028 -0.28256 65 7 C 1S -0.19133 -0.07306 0.14511 0.25567 0.11814 66 2S 1.23058 0.54303 -0.63388 -1.30882 -0.92873 67 2PX -0.05224 -0.01536 0.00531 0.01096 0.03726 68 2PY 0.06968 0.06630 0.00612 -0.03778 0.08653 69 2PZ -0.03588 -0.00414 0.04880 0.08641 0.03199 70 3S 0.46599 -0.12368 -0.41161 -1.23906 -0.31707 71 3PX 0.05133 -0.27430 0.01889 0.02035 -0.32891 72 3PY -0.03797 -0.04783 -0.18476 0.09209 0.03820 73 3PZ -0.00299 -0.29395 -0.16520 -0.24568 0.02331 74 4XX -0.77692 -0.32377 0.50692 0.99676 0.56035 75 4YY -0.69183 -0.27531 0.44715 0.87236 0.64123 76 4ZZ -0.76269 -0.32102 0.52709 0.98179 0.52033 77 4XY 0.01169 0.00352 -0.02671 -0.04983 -0.03223 78 4XZ -0.01774 -0.06143 -0.00858 0.06508 0.00597 79 4YZ -0.00494 0.02030 0.00693 0.00398 0.00791 80 8 H 1S 0.09950 0.01257 -0.08136 -0.07084 -0.08967 81 2S -0.18712 -0.17314 0.01688 0.20796 0.13732 82 9 C 1S -0.19123 -0.07303 0.14510 0.25583 -0.11775 83 2S 1.22959 0.54279 -0.63384 -1.31004 0.92669 84 2PX -0.05206 -0.01532 0.00531 0.01101 -0.03723 85 2PY -0.06980 -0.06633 -0.00612 0.03764 0.08658 86 2PZ -0.03582 -0.00413 0.04880 0.08646 -0.03184 87 3S 0.46870 -0.12325 -0.41163 -1.23945 0.31535 88 3PX 0.05251 -0.27397 0.01882 0.01989 0.32898 89 3PY 0.03747 0.04781 0.18476 -0.09215 0.03819 90 3PZ -0.00150 -0.29366 -0.16522 -0.24570 -0.02366 91 4XX -0.77639 -0.32362 0.50688 0.99748 -0.55881 92 4YY -0.69119 -0.27513 0.44712 0.87320 -0.63989 93 4ZZ -0.76220 -0.32088 0.52705 0.98247 -0.51881 94 4XY -0.01170 -0.00350 0.02672 0.04987 -0.03217 95 4XZ -0.01760 -0.06139 -0.00859 0.06509 -0.00587 96 4YZ 0.00491 -0.02029 -0.00695 -0.00402 0.00788 97 10 H 1S 0.09941 0.01256 -0.08136 -0.07098 0.08953 98 2S -0.18668 -0.17306 0.01688 0.20814 -0.13705 99 11 H 1S 0.06190 0.03234 0.03187 0.04761 0.07625 100 2S -0.09588 -0.01856 0.01564 -0.11208 0.06922 101 12 H 1S 0.06190 0.03232 0.03189 0.04773 -0.07619 102 2S -0.09563 -0.01850 0.01559 -0.11205 -0.06934 103 13 C 1S -0.14562 -0.21554 -0.11479 -0.13164 -0.11925 104 2S 0.90777 1.08832 0.64768 0.60472 0.82049 105 2PX -0.00342 0.01853 -0.01039 -0.04724 -0.01358 106 2PY -0.02242 -0.00012 -0.01533 0.01488 0.03981 107 2PZ -0.01944 0.03379 0.03518 0.03759 0.02211 108 3S 0.48780 0.94701 0.35346 0.53385 -0.07830 109 3PX 0.01737 -0.02346 0.07095 0.18554 0.21861 110 3PY 0.06760 0.06730 0.01881 0.02663 0.13382 111 3PZ 0.08567 -0.04610 0.02136 -0.07468 0.30246 112 4XX -0.57848 -0.82316 -0.44183 -0.48395 -0.48378 113 4YY -0.50049 -0.70358 -0.39442 -0.42612 -0.56267 114 4ZZ -0.56878 -0.80139 -0.46398 -0.45533 -0.46948 115 4XY -0.00709 0.00234 0.00011 0.00631 -0.01885 116 4XZ 0.00280 0.01462 -0.01214 0.01366 0.02761 117 4YZ -0.01477 -0.01444 -0.00122 -0.04838 -0.03774 118 14 H 1S 0.06188 0.06900 0.03401 0.02826 0.03718 119 2S -0.18192 -0.21803 -0.14861 -0.26740 -0.21425 120 15 H 1S 0.05450 0.05962 0.04199 0.05715 0.08184 121 2S -0.17670 -0.22839 -0.07695 -0.01551 -0.14865 122 16 C 1S -0.14560 -0.21552 -0.11478 -0.13175 0.11900 123 2S 0.90786 1.08829 0.64751 0.60549 -0.81930 124 2PX -0.00338 0.01853 -0.01041 -0.04728 0.01353 125 2PY 0.02245 0.00013 0.01532 -0.01493 0.03979 126 2PZ -0.01940 0.03379 0.03517 0.03762 -0.02203 127 3S 0.48686 0.94673 0.35356 0.53358 0.07944 128 3PX 0.01736 -0.02332 0.07106 0.18595 -0.21845 129 3PY -0.06778 -0.06738 -0.01886 -0.02676 0.13381 130 3PZ 0.08621 -0.04598 0.02121 -0.07446 -0.30257 131 4XX -0.57842 -0.82309 -0.44176 -0.48440 0.48284 132 4YY -0.50051 -0.70351 -0.39434 -0.42667 0.56186 133 4ZZ -0.56883 -0.80138 -0.46388 -0.45575 0.46855 134 4XY 0.00710 -0.00234 -0.00012 -0.00628 -0.01888 135 4XZ 0.00274 0.01461 -0.01211 0.01374 -0.02760 136 4YZ 0.01475 0.01446 0.00125 0.04844 -0.03767 137 17 H 1S 0.06201 0.06902 0.03398 0.02827 -0.03714 138 2S -0.18207 -0.21814 -0.14864 -0.26766 0.21386 139 18 H 1S 0.05447 0.05964 0.04200 0.05729 -0.08174 140 2S -0.17678 -0.22837 -0.07690 -0.01561 0.14855 141 19 O 1S -0.01875 -0.09692 0.06214 -0.11352 0.05519 142 2S -0.04168 -0.20525 -0.03597 -0.09097 0.03455 143 2PX -0.03451 -0.00228 0.04232 0.04606 -0.02267 144 2PY 0.00353 0.02741 -0.05073 0.07975 -0.03097 145 2PZ -0.03322 -0.00119 0.03426 0.01605 -0.02039 146 3S 0.27425 1.47796 -0.67492 1.52583 -0.68432 147 3PX -0.02068 -0.14829 0.04660 -0.11361 -0.04068 148 3PY -0.10371 -0.36480 -0.07377 -0.10071 0.06044 149 3PZ 0.01879 -0.05683 0.08283 0.00381 0.00987 150 4XX -0.00354 -0.26607 0.16921 -0.44048 0.23223 151 4YY -0.07044 -0.25332 0.41473 -0.46469 0.18842 152 4ZZ -0.03446 -0.31320 0.17556 -0.43541 0.19886 153 4XY 0.04934 0.01883 -0.14323 0.02005 0.03238 154 4XZ 0.06870 0.07565 0.01345 -0.13461 0.04361 155 4YZ 0.02814 -0.01147 -0.14874 0.02485 0.02479 156 20 O 1S -0.01918 -0.09700 0.06215 -0.11346 -0.05533 157 2S -0.04232 -0.20540 -0.03595 -0.09093 -0.03465 158 2PX -0.03443 -0.00227 0.04231 0.04604 0.02273 159 2PY -0.00370 -0.02745 0.05073 -0.07972 -0.03109 160 2PZ -0.03322 -0.00120 0.03427 0.01601 0.02040 161 3S 0.27989 1.47911 -0.67510 1.52497 0.68623 162 3PX -0.02161 -0.14851 0.04663 -0.11366 0.04058 163 3PY 0.10460 0.36499 0.07372 0.10064 0.06058 164 3PZ 0.01839 -0.05685 0.08287 0.00387 -0.00980 165 4XX -0.00480 -0.26631 0.16923 -0.44020 -0.23281 166 4YY -0.07178 -0.25359 0.41471 -0.46445 -0.18900 167 4ZZ -0.03591 -0.31347 0.17565 -0.43518 -0.19940 168 4XY -0.04952 -0.01889 0.14323 -0.02006 0.03236 169 4XZ 0.06895 0.07570 0.01346 -0.13456 -0.04382 170 4YZ -0.02823 0.01146 0.14880 -0.02489 0.02476 171 21 C 1S 0.06725 -0.05261 -0.40596 0.21151 0.00016 172 2S -0.25835 0.36997 2.24843 -1.34948 -0.00100 173 2PX 0.00837 0.05112 0.11166 -0.04492 -0.00004 174 2PY 0.00004 0.00000 -0.00002 0.00001 -0.00150 175 2PZ 0.00504 0.06349 0.10707 -0.04133 -0.00003 176 3S -0.67833 -0.51281 2.05263 -1.32853 -0.00096 177 3PX 0.13189 0.20292 -0.09302 -0.02951 -0.00001 178 3PY 0.00020 0.00001 0.00000 -0.00008 0.14476 179 3PZ 0.09211 0.13856 -0.02567 -0.04794 -0.00004 180 4XX 0.21285 -0.22386 -1.53756 0.88455 0.00066 181 4YY 0.23200 -0.21245 -1.73846 0.98677 0.00072 182 4ZZ 0.22391 -0.24319 -1.56230 0.85060 0.00063 183 4XY 0.00002 0.00001 0.00001 -0.00001 0.00711 184 4XZ -0.03895 -0.03609 -0.03272 0.07873 0.00006 185 4YZ 0.00006 0.00002 -0.00002 0.00001 0.00642 186 22 H 1S 0.00037 0.06939 0.08064 -0.02108 -0.00002 187 2S 0.12999 0.03755 -0.44942 0.33234 0.00025 188 23 H 1S 0.00424 0.05870 0.08714 -0.02326 -0.00002 189 2S 0.07082 -0.04058 -0.42373 0.27732 0.00020 186 187 188 189 V V V V Eigenvalues -- 4.44857 4.48934 4.64965 4.87451 1 1 C 1S 0.04291 0.24213 0.03738 -0.11025 2 2S -0.21274 -1.19004 -0.30004 0.33665 3 2PX 0.09760 0.08941 0.01815 -0.05854 4 2PY -0.08015 0.11209 0.02022 0.02657 5 2PZ 0.08309 0.06551 0.01300 -0.07668 6 3S -0.59621 -2.23729 -0.13889 3.99622 7 3PX -0.15498 -0.42202 0.08788 1.25066 8 3PY 0.05337 -0.47933 0.09220 0.81448 9 3PZ -0.11886 -0.33623 0.07148 1.24695 10 4XX 0.21947 0.88213 0.17579 -0.40032 11 4YY 0.18410 1.09634 0.25494 -0.47323 12 4ZZ 0.22504 0.90346 0.16789 -0.40664 13 4XY -0.10515 -0.05591 -0.05225 0.12982 14 4XZ 0.07638 0.02437 0.04120 -0.07578 15 4YZ -0.07637 -0.05260 0.00127 0.11044 16 2 C 1S -0.31016 -0.01762 -0.06328 0.39728 17 2S 1.68115 0.20851 0.63530 -0.86945 18 2PX 0.01700 0.06181 0.02305 0.03931 19 2PY -0.09744 -0.04325 -0.02358 0.23823 20 2PZ 0.00166 0.06095 0.02870 -0.00257 21 3S 2.08438 0.18075 0.58302 -5.57560 22 3PX 0.10543 -0.23122 -0.07554 -0.02242 23 3PY 0.20667 0.16622 0.01751 -2.17160 24 3PZ 0.09638 -0.15249 0.18176 -0.16696 25 4XX -1.20500 -0.20719 -0.35215 1.24847 26 4YY -1.18903 -0.11207 -0.29714 1.23880 27 4ZZ -1.30351 -0.06057 -0.44314 1.26343 28 4XY 0.03526 0.04980 -0.04074 -0.05453 29 4XZ -0.10811 -0.04971 -0.03874 0.08150 30 4YZ -0.01137 0.09008 -0.02055 -0.02982 31 3 C 1S -0.31021 0.01776 0.06333 -0.39728 32 2S 1.68119 -0.20932 -0.63561 0.86930 33 2PX 0.01695 -0.06182 -0.02303 -0.03924 34 2PY 0.09742 -0.04328 -0.02359 0.23822 35 2PZ 0.00164 -0.06096 -0.02872 0.00259 36 3S 2.08475 -0.18182 -0.58323 5.57590 37 3PX 0.10557 0.23124 0.07555 0.02213 38 3PY -0.20670 0.16629 0.01746 -2.17155 39 3PZ 0.09639 0.15237 -0.18173 0.16653 40 4XX -1.20507 0.20781 0.35238 -1.24837 41 4YY -1.18915 0.11258 0.29739 -1.23878 42 4ZZ -1.30362 0.06123 0.44337 -1.26341 43 4XY -0.03522 0.04980 -0.04074 -0.05449 44 4XZ -0.10804 0.04980 0.03871 -0.08153 45 4YZ 0.01146 0.09008 -0.02058 -0.02980 46 4 C 1S 0.04270 -0.24219 -0.03738 0.11022 47 2S -0.21166 1.19032 0.30003 -0.33651 48 2PX 0.09756 -0.08946 -0.01816 0.05852 49 2PY 0.08024 0.11207 0.02021 0.02656 50 2PZ 0.08307 -0.06554 -0.01301 0.07666 51 3S -0.59474 2.23775 0.13893 -3.99617 52 3PX -0.15481 0.42206 -0.08787 -1.25049 53 3PY -0.05368 -0.47945 0.09227 0.81478 54 3PZ -0.11876 0.33627 -0.07151 -1.24674 55 4XX 0.21876 -0.88240 -0.17579 0.40022 56 4YY 0.18310 -1.09654 -0.25492 0.47305 57 4ZZ 0.22431 -0.90372 -0.16790 0.40655 58 4XY 0.10508 -0.05600 -0.05228 0.12983 59 4XZ 0.07640 -0.02443 -0.04123 0.07582 60 4YZ 0.07633 -0.05266 0.00125 0.11044 61 5 H 1S 0.00534 -0.07285 -0.00564 0.04273 62 2S 0.02413 0.06611 0.11383 0.30479 63 6 H 1S 0.00539 0.07287 0.00563 -0.04269 64 2S 0.02402 -0.06614 -0.11386 -0.30476 65 7 C 1S 0.00626 -0.17831 -0.24161 -0.21136 66 2S 0.16553 0.98133 0.91672 0.15205 67 2PX -0.00816 -0.01938 0.00519 0.08700 68 2PY -0.00341 -0.09665 -0.10305 -0.04913 69 2PZ -0.01512 -0.02678 -0.11077 -0.04975 70 3S -0.34534 1.01610 3.28317 5.19196 71 3PX 0.09549 -0.41259 0.36043 0.33788 72 3PY 0.12765 0.07954 1.05942 1.23577 73 3PZ -0.04671 -0.34426 0.93879 1.67724 74 4XX -0.07593 -0.72280 -0.85733 -0.48359 75 4YY -0.01761 -0.85051 -0.97510 -0.67532 76 4ZZ -0.02182 -0.68676 -0.83961 -0.56735 77 4XY -0.01692 0.02066 -0.00859 -0.00885 78 4XZ 0.01701 -0.07021 0.00944 0.01515 79 4YZ 0.00894 0.04284 0.04804 0.04246 80 8 H 1S 0.03105 -0.03384 0.07912 -0.01538 81 2S 0.07576 -0.31709 0.14420 0.19381 82 9 C 1S 0.00637 0.17839 0.24159 0.21140 83 2S 0.16506 -0.98180 -0.91668 -0.15208 84 2PX -0.00812 0.01937 -0.00520 -0.08698 85 2PY 0.00336 -0.09665 -0.10304 -0.04917 86 2PZ -0.01511 0.02680 0.11074 0.04975 87 3S -0.34604 -1.01645 -3.28306 -5.19239 88 3PX 0.09586 0.41258 -0.36038 -0.33779 89 3PY -0.12753 0.07951 1.05951 1.23614 90 3PZ -0.04658 0.34421 -0.93846 -1.67718 91 4XX -0.07555 0.72317 0.85727 0.48368 92 4YY -0.01716 0.85080 0.97503 0.67542 93 4ZZ -0.02145 0.68712 0.83957 0.56750 94 4XY 0.01693 0.02066 -0.00859 -0.00884 95 4XZ 0.01707 0.07022 -0.00944 -0.01513 96 4YZ -0.00892 0.04288 0.04808 0.04247 97 10 H 1S 0.03108 0.03381 -0.07910 0.01535 98 2S 0.07591 0.31714 -0.14414 -0.19379 99 11 H 1S 0.05467 -0.03351 -0.00482 0.08320 100 2S -0.29992 -0.04590 0.07291 0.13425 101 12 H 1S 0.05468 0.03348 0.00481 -0.08322 102 2S -0.29986 0.04603 -0.07281 -0.13433 103 13 C 1S 0.16800 0.21048 -0.29790 0.02103 104 2S -0.86766 -1.00740 1.24074 -0.07127 105 2PX -0.01012 -0.02444 -0.02140 -0.03681 106 2PY 0.02351 -0.03248 0.02922 0.01343 107 2PZ -0.07698 -0.03355 0.10518 0.09486 108 3S -1.27598 -1.69215 2.92595 -2.19365 109 3PX 0.00803 0.11101 0.25116 0.69991 110 3PY -0.12526 0.16538 -0.45994 0.12979 111 3PZ 0.23331 0.09177 -0.39000 0.65231 112 4XX 0.64210 0.75599 -1.00222 0.04237 113 4YY 0.57657 0.86652 -1.18728 0.08411 114 4ZZ 0.75192 0.74089 -1.07431 0.10623 115 4XY -0.02900 -0.02892 0.00100 -0.03453 116 4XZ 0.05156 -0.00090 -0.01518 0.05016 117 4YZ -0.09803 -0.01049 0.07549 -0.09364 118 14 H 1S -0.01869 -0.00392 -0.06363 0.04793 119 2S 0.21774 0.17494 -0.41160 -0.18190 120 15 H 1S -0.01389 0.00438 0.00312 0.14580 121 2S 0.13798 0.27340 -0.14866 0.16920 122 16 C 1S 0.16796 -0.21060 0.29791 -0.02102 123 2S -0.86749 1.00801 -1.24074 0.07124 124 2PX -0.01012 0.02443 0.02139 0.03682 125 2PY -0.02349 -0.03248 0.02925 0.01345 126 2PZ -0.07698 0.03358 -0.10518 -0.09487 127 3S -1.27548 1.69309 -2.92601 2.19356 128 3PX 0.00799 -0.11092 -0.25118 -0.70015 129 3PY 0.12519 0.16529 -0.46003 0.12995 130 3PZ 0.23326 -0.09188 0.39000 -0.65217 131 4XX 0.64199 -0.75647 1.00223 -0.04234 132 4YY 0.57638 -0.86694 1.18728 -0.08406 133 4ZZ 0.75180 -0.74142 1.07435 -0.10622 134 4XY 0.02899 -0.02894 0.00100 -0.03455 135 4XZ 0.05160 0.00087 0.01518 -0.05014 136 4YZ 0.09798 -0.01055 0.07548 -0.09365 137 17 H 1S -0.01871 0.00393 0.06364 -0.04795 138 2S 0.21773 -0.17518 0.41166 0.18204 139 18 H 1S -0.01389 -0.00434 -0.00314 -0.14580 140 2S 0.13787 -0.27348 0.14862 -0.16924 141 19 O 1S 0.02247 -0.02135 -0.07043 -0.15857 142 2S 0.01413 0.04378 -0.12983 -0.41044 143 2PX 0.00745 0.03176 0.02758 0.06403 144 2PY -0.01810 0.02829 0.03197 0.06994 145 2PZ 0.01784 0.00970 0.01486 0.00949 146 3S -0.30181 0.07692 1.41344 3.01490 147 3PX -0.05689 0.15152 -0.21133 -0.68384 148 3PY 0.08099 0.00397 -0.18122 -0.45750 149 3PZ -0.09210 0.14396 -0.03799 -0.20518 150 4XX 0.09217 -0.15373 -0.24671 -0.44274 151 4YY 0.09750 -0.07922 -0.24794 -0.51732 152 4ZZ 0.06834 -0.10335 -0.25732 -0.55334 153 4XY -0.02042 -0.06393 -0.02899 0.03263 154 4XZ 0.02568 -0.09107 -0.09142 0.00222 155 4YZ -0.01584 -0.05792 -0.02230 -0.00449 156 20 O 1S 0.02245 0.02130 0.07046 0.15858 157 2S 0.01406 -0.04383 0.12988 0.41042 158 2PX 0.00745 -0.03175 -0.02759 -0.06404 159 2PY 0.01809 0.02827 0.03198 0.06994 160 2PZ 0.01785 -0.00969 -0.01485 -0.00946 161 3S -0.30147 -0.07634 -1.41380 -3.01490 162 3PX -0.05703 -0.15154 0.21136 0.68384 163 3PY -0.08092 0.00408 -0.18131 -0.45749 164 3PZ -0.09224 -0.14390 0.03791 0.20504 165 4XX 0.09216 0.15357 0.24680 0.44275 166 4YY 0.09743 0.07908 0.24802 0.51738 167 4ZZ 0.06828 0.10317 0.25740 0.55335 168 4XY 0.02037 -0.06395 -0.02901 0.03263 169 4XZ 0.02575 0.09101 0.09142 -0.00221 170 4YZ 0.01581 -0.05792 -0.02231 -0.00449 171 21 C 1S -0.08864 0.00003 0.00001 -0.00001 172 2S 0.39751 -0.00015 -0.00003 0.00001 173 2PX 0.04051 -0.00001 -0.00001 0.00001 174 2PY -0.00001 -0.01241 -0.02389 -0.07390 175 2PZ -0.00769 0.00000 -0.00001 0.00000 176 3S 0.79373 -0.00027 0.00003 0.00011 177 3PX -0.21544 0.00004 0.00001 -0.00005 178 3PY -0.00002 -0.15142 -0.07404 -0.10263 179 3PZ 0.06610 -0.00004 -0.00002 0.00000 180 4XX -0.33206 0.00011 0.00003 -0.00002 181 4YY -0.33345 0.00012 0.00004 -0.00003 182 4ZZ -0.31767 0.00010 0.00003 -0.00004 183 4XY 0.00000 0.01474 -0.01886 0.00688 184 4XZ 0.00226 0.00001 0.00000 0.00001 185 4YZ 0.00000 -0.00054 -0.02227 -0.04361 186 22 H 1S -0.02609 0.00001 -0.00001 -0.00001 187 2S -0.23885 0.00008 0.00000 -0.00004 188 23 H 1S 0.02022 0.00000 -0.00001 0.00000 189 2S -0.02663 0.00002 -0.00001 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.06213 0.32496 3 2PX 0.00133 0.00226 0.36896 4 2PY 0.00053 0.00162 0.00011 0.41335 5 2PZ -0.00083 0.00777 0.03333 -0.00266 0.39022 6 3S -0.16067 0.24765 -0.01951 0.01123 -0.02947 7 3PX 0.00664 -0.02276 0.18139 0.01273 -0.07523 8 3PY 0.00378 -0.01621 0.01321 0.13842 -0.02578 9 3PZ 0.00494 -0.01459 -0.05968 -0.00572 0.16792 10 4XX -0.01431 -0.00947 0.00801 -0.00593 -0.00344 11 4YY -0.01700 -0.00308 -0.00427 0.01307 -0.00039 12 4ZZ -0.01612 -0.00535 -0.00689 -0.01026 -0.00257 13 4XY -0.00088 0.00123 -0.00498 0.00025 -0.01075 14 4XZ -0.00455 0.00944 -0.00068 -0.00920 -0.00219 15 4YZ -0.00203 0.00342 -0.00949 -0.00195 -0.01031 16 2 C 1S 0.01788 -0.03602 -0.05991 0.03621 -0.04301 17 2S -0.03384 0.06176 0.12166 -0.07536 0.08347 18 2PX 0.05514 -0.11749 0.00710 0.13526 -0.24258 19 2PY -0.03906 0.07547 0.13787 -0.05076 0.06405 20 2PZ 0.04364 -0.08980 -0.21174 0.08013 -0.01511 21 3S -0.00917 0.03347 0.13110 -0.05002 0.09081 22 3PX 0.01230 -0.03508 0.04975 0.06232 -0.12907 23 3PY -0.00984 0.02574 0.05357 -0.00541 0.02378 24 3PZ 0.00436 -0.01208 -0.09571 0.03267 0.02879 25 4XX -0.00196 0.00317 -0.01090 -0.00515 0.00700 26 4YY 0.00153 -0.00338 -0.00154 0.01234 -0.00144 27 4ZZ 0.00017 -0.00118 0.00180 -0.00099 -0.01328 28 4XY 0.00334 -0.00665 -0.00345 -0.00259 -0.00806 29 4XZ -0.00415 0.00766 0.00321 -0.00661 0.00046 30 4YZ 0.00299 -0.00599 -0.00806 -0.00166 -0.00179 31 3 C 1S -0.00340 0.00831 0.00083 0.01224 0.00587 32 2S 0.00823 -0.01879 -0.00174 -0.03290 -0.01501 33 2PX -0.00832 0.02655 -0.00638 0.03169 0.02711 34 2PY -0.01167 0.02675 0.00246 0.03374 0.00710 35 2PZ -0.00446 0.01369 0.02038 0.01505 -0.00551 36 3S 0.00597 -0.02039 -0.03770 -0.02415 -0.04547 37 3PX -0.00436 0.01395 -0.00490 0.01849 0.03621 38 3PY -0.00283 0.01068 0.00152 -0.00564 0.01117 39 3PZ -0.00411 0.00852 0.03958 0.02545 -0.01414 40 4XX 0.00055 -0.00122 -0.00654 -0.00245 0.00489 41 4YY -0.00184 0.00439 0.00163 0.00978 0.00043 42 4ZZ 0.00071 -0.00116 0.00388 -0.00241 -0.00350 43 4XY -0.00099 0.00185 -0.00106 0.00569 0.00147 44 4XZ 0.00063 -0.00122 0.00247 -0.00138 -0.00179 45 4YZ -0.00075 0.00145 0.00231 0.00452 -0.00111 46 4 C 1S 0.01672 -0.03254 0.00478 -0.07797 -0.00360 47 2S -0.03254 0.05577 -0.01027 0.16058 0.00092 48 2PX 0.00479 -0.01029 0.11572 -0.00853 -0.08833 49 2PY 0.07797 -0.16058 0.00847 -0.31237 -0.00042 50 2PZ -0.00359 0.00090 -0.08833 0.00038 0.08702 51 3S -0.00468 0.03451 -0.00796 0.12660 0.05755 52 3PX 0.00094 0.00533 0.08530 -0.01488 -0.03723 53 3PY 0.01400 -0.04349 0.01551 -0.09114 -0.01192 54 3PZ -0.00371 0.00939 -0.04784 -0.01856 0.07391 55 4XX 0.00249 -0.00552 0.00010 -0.00873 -0.00017 56 4YY -0.00695 0.01218 0.00109 0.00580 0.00050 57 4ZZ 0.00269 -0.00612 0.00091 -0.00925 -0.00155 58 4XY -0.00016 -0.00021 -0.01297 -0.00145 0.00018 59 4XZ 0.00058 -0.00150 0.00061 -0.00312 0.00043 60 4YZ -0.00018 -0.00010 -0.00005 0.00022 -0.01358 61 5 H 1S -0.06016 0.11224 -0.13266 -0.13074 -0.18749 62 2S -0.01303 0.02496 -0.12152 -0.11783 -0.18087 63 6 H 1S 0.01228 -0.02562 0.01875 -0.04295 0.01318 64 2S 0.01464 -0.02568 0.03388 -0.08634 0.03937 65 7 C 1S -0.00178 0.00269 0.00919 0.00007 -0.00379 66 2S 0.00265 -0.00452 -0.02100 0.00007 0.01060 67 2PX -0.00503 0.01912 0.03137 0.00231 -0.00562 68 2PY -0.00170 0.00504 0.01827 0.00155 -0.01159 69 2PZ 0.00224 -0.00609 -0.00582 -0.00213 -0.00874 70 3S 0.00362 -0.01131 -0.05395 0.00009 0.02764 71 3PX -0.00660 0.01009 0.00585 0.00333 0.00107 72 3PY -0.00256 0.00680 0.01974 -0.00114 -0.01112 73 3PZ 0.00154 -0.01149 -0.02471 -0.00222 -0.00968 74 4XX -0.00079 0.00083 0.00598 0.00039 -0.00412 75 4YY -0.00013 -0.00023 -0.00212 0.00021 0.00109 76 4ZZ -0.00029 0.00012 -0.00135 0.00021 0.00082 77 4XY 0.00016 -0.00026 0.00433 0.00101 -0.00386 78 4XZ -0.00048 0.00093 -0.00196 -0.00047 0.00187 79 4YZ 0.00029 -0.00044 -0.00517 -0.00091 0.00430 80 8 H 1S 0.00083 -0.00296 -0.02682 -0.00212 0.02058 81 2S 0.00005 -0.00132 -0.01967 -0.00411 0.00494 82 9 C 1S -0.00069 0.00137 0.01089 0.00262 -0.00738 83 2S 0.00058 -0.00173 -0.02272 -0.00401 0.01701 84 2PX -0.00297 0.00820 0.07780 0.01576 -0.05629 85 2PY -0.00009 -0.00136 -0.01162 -0.00430 0.01176 86 2PZ 0.00128 -0.00391 -0.05906 -0.01021 0.04328 87 3S 0.00390 -0.00677 -0.05255 -0.01291 0.03694 88 3PX -0.00129 0.00638 0.05985 0.01204 -0.04004 89 3PY -0.00151 0.00182 -0.02886 -0.00197 0.02420 90 3PZ 0.00188 -0.00093 -0.04678 -0.01428 0.04463 91 4XX -0.00022 0.00029 0.00077 0.00019 0.00000 92 4YY -0.00006 0.00020 -0.00040 0.00036 0.00041 93 4ZZ -0.00029 0.00039 0.00168 0.00028 -0.00081 94 4XY 0.00007 -0.00073 -0.00112 -0.00003 -0.00003 95 4XZ -0.00015 0.00017 0.00113 0.00034 -0.00070 96 4YZ -0.00021 0.00063 0.00166 0.00047 -0.00061 97 10 H 1S 0.00040 -0.00107 0.00591 -0.00079 -0.00432 98 2S 0.00059 -0.00059 0.02536 -0.00062 -0.01693 99 11 H 1S -0.00849 0.01865 0.00146 0.03521 0.00130 100 2S -0.01195 0.02528 0.01056 0.06878 0.00305 101 12 H 1S 0.01211 -0.02454 -0.02454 0.03576 -0.01200 102 2S 0.01361 -0.02472 -0.04780 0.07143 -0.01045 103 13 C 1S -0.00267 0.00503 0.00128 0.00375 0.00577 104 2S 0.00479 -0.00883 0.00214 -0.00681 -0.01508 105 2PX -0.00207 0.00444 -0.00674 0.00763 0.00881 106 2PY -0.00390 0.00856 0.02848 -0.01161 0.00381 107 2PZ -0.00787 0.01255 -0.01132 0.02367 0.02037 108 3S 0.01324 -0.02297 -0.02357 -0.03017 -0.00945 109 3PX -0.00105 0.00171 -0.00051 0.00183 0.00166 110 3PY -0.00348 0.00737 0.02761 -0.00892 -0.00192 111 3PZ -0.00485 0.00736 -0.00614 0.02432 0.00452 112 4XX -0.00029 0.00034 -0.00037 -0.00022 0.00077 113 4YY -0.00010 0.00024 0.00061 0.00192 -0.00177 114 4ZZ 0.00024 -0.00041 0.00010 -0.00197 0.00059 115 4XY 0.00007 -0.00035 -0.00023 0.00100 -0.00059 116 4XZ 0.00019 -0.00044 0.00102 -0.00088 -0.00064 117 4YZ 0.00020 -0.00081 -0.00128 0.00015 -0.00008 118 14 H 1S -0.00059 0.00017 0.00193 0.00229 -0.00061 119 2S -0.00092 -0.00024 0.00533 0.00698 -0.00760 120 15 H 1S -0.00137 0.00184 -0.00285 -0.00018 0.00657 121 2S -0.00228 0.00336 -0.01502 -0.00379 0.01956 122 16 C 1S -0.00300 0.00562 0.00514 -0.00155 0.01145 123 2S 0.00649 -0.01505 -0.01444 0.00592 -0.02805 124 2PX -0.00840 0.02187 -0.00068 -0.01088 0.03290 125 2PY -0.00131 0.00318 0.00228 0.00421 0.00688 126 2PZ -0.01208 0.03132 0.04903 -0.00703 0.02307 127 3S 0.00759 -0.01647 0.00174 -0.01091 -0.07811 128 3PX -0.00455 0.00904 -0.00128 -0.00744 0.01497 129 3PY -0.00411 0.00872 0.00734 0.00450 0.02096 130 3PZ -0.00802 0.01864 0.04076 0.00837 0.02261 131 4XX -0.00114 0.00235 -0.00086 -0.00219 0.00526 132 4YY 0.00068 -0.00152 -0.00310 0.00171 -0.00200 133 4ZZ -0.00030 0.00016 0.00630 -0.00095 -0.00133 134 4XY 0.00024 -0.00073 -0.00134 -0.00013 0.00012 135 4XZ -0.00130 0.00292 -0.00157 -0.00304 0.00928 136 4YZ 0.00054 -0.00141 -0.00384 0.00173 -0.00056 137 17 H 1S -0.00759 0.01927 0.00233 -0.01533 0.03244 138 2S -0.01116 0.02904 -0.00206 -0.02105 0.07096 139 18 H 1S 0.00157 -0.00346 0.02933 0.00309 -0.02865 140 2S 0.00141 -0.00404 0.02931 -0.00014 -0.02535 141 19 O 1S 0.00003 0.00038 -0.00239 -0.00041 0.00198 142 2S 0.00010 -0.00105 0.00425 0.00032 -0.00298 143 2PX 0.00146 -0.00392 -0.04302 -0.00710 0.03014 144 2PY 0.00082 0.00067 0.00103 -0.00082 -0.00200 145 2PZ -0.00083 0.00297 0.03259 0.00411 -0.02205 146 3S -0.00062 -0.00216 0.01710 0.00387 -0.01806 147 3PX 0.00134 -0.00261 -0.03878 -0.00824 0.03032 148 3PY 0.00076 0.00013 0.00031 -0.00031 -0.00157 149 3PZ -0.00103 0.00346 0.03012 0.00421 -0.01983 150 4XX 0.00009 -0.00010 -0.00275 -0.00069 0.00236 151 4YY 0.00004 0.00005 -0.00045 -0.00012 0.00073 152 4ZZ 0.00015 -0.00011 0.00128 -0.00009 -0.00096 153 4XY -0.00003 0.00009 0.00141 0.00026 -0.00123 154 4XZ 0.00002 -0.00004 0.00042 0.00002 -0.00035 155 4YZ -0.00002 0.00009 -0.00003 0.00013 0.00002 156 20 O 1S 0.00025 -0.00139 -0.00322 0.00047 0.00087 157 2S -0.00129 0.00317 0.00263 -0.00153 0.00027 158 2PX 0.00317 -0.01246 -0.00852 0.00184 -0.00689 159 2PY 0.00082 0.00223 0.00005 0.00070 -0.00066 160 2PZ -0.00062 0.00105 0.00173 0.00194 0.00446 161 3S 0.00114 0.00790 0.03873 -0.00182 -0.01429 162 3PX 0.00189 -0.01050 -0.01370 0.00021 -0.00372 163 3PY 0.00093 0.00179 0.00430 0.00012 -0.00182 164 3PZ -0.00173 0.00208 -0.00205 0.00177 0.00526 165 4XX -0.00008 -0.00055 -0.00230 -0.00019 0.00099 166 4YY -0.00033 -0.00005 -0.00142 -0.00003 0.00070 167 4ZZ -0.00035 0.00000 -0.00131 -0.00040 0.00115 168 4XY 0.00003 -0.00064 -0.00059 0.00017 -0.00032 169 4XZ 0.00017 0.00006 0.00018 -0.00001 0.00009 170 4YZ -0.00007 -0.00021 -0.00132 -0.00016 0.00089 171 21 C 1S -0.00034 0.00050 0.00186 -0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00525 0.00022 0.00168 173 2PX -0.00089 0.00226 0.00497 -0.00063 -0.00143 174 2PY -0.00109 0.00156 0.00104 -0.00156 0.00200 175 2PZ 0.00032 0.00003 0.00697 0.00135 -0.00802 176 3S 0.00165 -0.00332 -0.01102 0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 -0.00139 -0.00356 178 3PY -0.00028 0.00057 0.00141 -0.00024 -0.00167 179 3PZ -0.00027 0.00123 0.01152 0.00190 -0.00960 180 4XX -0.00023 0.00067 0.00161 -0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 -0.00012 0.00031 183 4XY -0.00002 0.00031 -0.00120 -0.00028 0.00135 184 4XZ -0.00003 0.00015 0.00061 0.00025 -0.00047 185 4YZ 0.00011 -0.00011 0.00132 0.00029 -0.00148 186 22 H 1S 0.00063 -0.00138 -0.00488 -0.00007 0.00085 187 2S 0.00066 -0.00226 -0.01325 -0.00431 0.00874 188 23 H 1S -0.00094 0.00273 0.00763 0.00022 -0.00253 189 2S -0.00200 0.00547 0.01683 0.00112 -0.00554 6 7 8 9 10 6 3S 0.25008 7 3PX -0.00530 0.11998 8 3PY 0.00772 0.02130 0.06236 9 3PZ -0.01273 -0.06577 -0.01395 0.09329 10 4XX -0.00562 0.00526 0.00006 -0.00248 0.00092 11 4YY -0.00311 -0.00157 0.00297 0.00079 -0.00023 12 4ZZ -0.00246 -0.00264 -0.00301 0.00047 0.00022 13 4XY 0.00261 0.00016 -0.00037 -0.00330 -0.00019 14 4XZ 0.00814 -0.00040 -0.00261 -0.00111 -0.00007 15 4YZ 0.00706 -0.00159 0.00072 -0.00212 0.00003 16 2 C 1S 0.01166 -0.00739 0.00605 0.00475 -0.00160 17 2S 0.01682 0.03363 -0.00950 0.00613 0.00278 18 2PX -0.04580 0.07529 0.09236 -0.09987 0.00836 19 2PY 0.10482 0.06145 0.00966 0.00562 0.00424 20 2PZ -0.05015 -0.08999 0.03205 0.03879 -0.00521 21 3S -0.02630 0.02878 -0.00108 0.00199 0.00396 22 3PX 0.00785 0.06574 0.05178 -0.06093 0.00568 23 3PY 0.01881 0.01760 0.00217 -0.00261 0.00159 24 3PZ -0.00662 -0.05089 -0.00022 0.03337 -0.00483 25 4XX 0.00431 -0.00751 -0.00330 0.00592 -0.00025 26 4YY -0.00596 -0.00072 0.00312 -0.00082 -0.00024 27 4ZZ 0.00226 0.00471 0.00133 -0.00632 0.00025 28 4XY -0.00401 0.00042 0.00006 -0.00233 0.00028 29 4XZ 0.00598 0.00115 -0.00283 -0.00064 -0.00009 30 4YZ -0.00437 -0.00323 0.00034 0.00096 0.00001 31 3 C 1S -0.00303 -0.00672 0.00510 -0.00511 0.00018 32 2S -0.01977 0.00622 -0.01885 -0.00130 -0.00040 33 2PX -0.05034 -0.04990 -0.02123 -0.00967 -0.00314 34 2PY 0.09132 0.00085 0.05079 -0.00106 0.00096 35 2PZ -0.01050 0.00961 0.00766 -0.02947 0.00187 36 3S -0.00893 -0.00719 -0.01227 -0.00388 0.00002 37 3PX -0.03722 -0.03354 -0.01960 0.00655 -0.00305 38 3PY 0.02368 -0.00136 0.00590 0.00062 -0.00037 39 3PZ 0.01302 0.03089 0.01855 -0.02248 0.00162 40 4XX -0.00039 -0.00408 -0.00039 0.00387 0.00008 41 4YY 0.00672 0.00057 0.00498 -0.00061 -0.00015 42 4ZZ -0.00419 0.00209 -0.00247 -0.00267 0.00001 43 4XY 0.00341 0.00024 0.00201 0.00151 -0.00021 44 4XZ -0.00159 0.00231 -0.00038 -0.00107 0.00001 45 4YZ 0.00237 0.00190 0.00139 -0.00022 -0.00008 46 4 C 1S -0.00467 0.00094 -0.01400 -0.00371 0.00249 47 2S 0.03450 0.00533 0.04348 0.00940 -0.00552 48 2PX -0.00798 0.08530 -0.01553 -0.04784 0.00011 49 2PY -0.12660 0.01486 -0.09114 0.01854 0.00873 50 2PZ 0.05752 -0.03723 0.01190 0.07391 -0.00017 51 3S -0.01750 -0.01591 0.01403 0.02529 -0.00630 52 3PX -0.01591 0.04726 -0.01988 -0.03342 -0.00086 53 3PY -0.01404 0.01987 -0.01363 0.00058 0.00383 54 3PZ 0.02529 -0.03342 -0.00058 0.04481 0.00015 55 4XX -0.00630 -0.00086 -0.00383 0.00015 0.00022 56 4YY 0.01205 -0.00009 0.00269 -0.00090 -0.00029 57 4ZZ -0.00574 0.00114 -0.00259 -0.00106 0.00036 58 4XY 0.00225 -0.00623 -0.00083 0.00341 -0.00031 59 4XZ -0.00359 0.00029 -0.00186 0.00022 0.00000 60 4YZ 0.00428 0.00435 0.00192 -0.00545 0.00020 61 5 H 1S 0.11509 -0.03242 -0.03911 -0.05972 -0.00192 62 2S 0.05423 -0.01789 -0.02557 -0.05144 0.00069 63 6 H 1S -0.06039 -0.00249 -0.01989 -0.00279 0.00081 64 2S -0.06761 -0.00573 -0.03824 0.00226 0.00160 65 7 C 1S 0.00660 0.00950 -0.00149 -0.00354 -0.00071 66 2S -0.01526 -0.02240 0.00030 0.00661 0.00088 67 2PX -0.01134 0.02165 -0.01372 -0.02091 -0.00527 68 2PY 0.00914 0.01859 -0.00229 -0.01558 -0.00107 69 2PZ -0.00462 -0.01002 0.00721 0.00057 0.00439 70 3S -0.00266 -0.04284 0.01054 0.02490 0.00169 71 3PX -0.00190 0.00789 -0.00921 -0.00564 -0.00394 72 3PY 0.00725 0.01495 -0.00064 -0.01187 -0.00085 73 3PZ 0.00412 -0.01272 0.00996 0.00643 0.00308 74 4XX -0.00147 0.00315 0.00123 -0.00385 0.00026 75 4YY 0.00113 -0.00074 -0.00027 0.00119 -0.00010 76 4ZZ 0.00123 -0.00018 -0.00052 0.00131 -0.00016 77 4XY 0.00143 0.00423 0.00157 -0.00243 0.00005 78 4XZ -0.00108 -0.00206 -0.00124 0.00098 -0.00017 79 4YZ -0.00187 -0.00491 -0.00049 0.00297 -0.00001 80 8 H 1S -0.00649 -0.02163 -0.00339 0.01689 -0.00102 81 2S -0.00201 -0.01156 -0.00512 0.00920 -0.00139 82 9 C 1S 0.00207 0.00807 0.00240 -0.00513 -0.00017 83 2S 0.00405 -0.01432 -0.00315 0.01321 0.00011 84 2PX 0.03490 0.07598 0.02113 -0.03844 -0.00104 85 2PY -0.00095 -0.01105 0.00159 0.01328 0.00105 86 2PZ -0.02182 -0.05767 -0.01044 0.03310 0.00011 87 3S -0.01672 -0.04058 -0.01632 0.02603 0.00024 88 3PX 0.01873 0.05287 0.01492 -0.03147 0.00003 89 3PY 0.00030 -0.02554 0.00055 0.01794 0.00019 90 3PZ -0.02369 -0.04984 -0.01446 0.02776 -0.00002 91 4XX -0.00099 -0.00035 -0.00038 0.00045 -0.00005 92 4YY -0.00034 -0.00066 0.00015 -0.00027 0.00002 93 4ZZ 0.00145 0.00194 0.00056 -0.00077 -0.00002 94 4XY 0.00062 -0.00072 0.00100 0.00075 0.00027 95 4XZ 0.00230 0.00173 0.00120 0.00001 0.00005 96 4YZ 0.00014 0.00124 -0.00023 -0.00098 -0.00026 97 10 H 1S 0.00813 0.00939 0.00345 -0.00179 0.00094 98 2S 0.00617 0.02183 0.00527 -0.01227 0.00117 99 11 H 1S 0.05609 0.00088 0.03258 -0.00069 -0.00029 100 2S 0.06422 0.00666 0.04800 -0.00210 -0.00007 101 12 H 1S -0.06200 -0.01712 0.00229 -0.00667 -0.00145 102 2S -0.05922 -0.02896 0.00593 -0.00120 -0.00308 103 13 C 1S 0.01091 0.00010 0.00349 0.00343 0.00000 104 2S -0.02105 0.00217 -0.00597 -0.00990 0.00002 105 2PX 0.01311 -0.00580 0.01726 0.00098 0.00032 106 2PY 0.01905 0.01993 -0.00709 -0.00331 0.00082 107 2PZ 0.07872 0.00222 0.02448 0.03398 -0.00066 108 3S -0.06109 -0.01894 -0.02945 -0.00435 -0.00152 109 3PX 0.00820 -0.00075 0.00912 -0.00002 0.00052 110 3PY 0.01690 0.01748 -0.00055 -0.00540 0.00108 111 3PZ 0.04098 0.00212 0.01699 0.01556 -0.00033 112 4XX 0.00343 0.00067 0.00109 0.00115 0.00006 113 4YY 0.00111 0.00062 0.00183 -0.00139 0.00004 114 4ZZ -0.00283 -0.00075 -0.00254 0.00033 -0.00006 115 4XY -0.00078 -0.00013 0.00123 -0.00081 -0.00002 116 4XZ -0.00001 0.00164 0.00060 -0.00082 0.00009 117 4YZ 0.00127 0.00001 0.00086 0.00131 0.00003 118 14 H 1S 0.01949 0.00705 0.01407 0.00038 0.00055 119 2S 0.02803 0.01616 0.02154 -0.00397 0.00080 120 15 H 1S 0.02056 0.00050 -0.00488 0.01533 -0.00054 121 2S 0.01847 -0.01192 -0.00768 0.02316 -0.00055 122 16 C 1S 0.00522 0.00086 -0.00403 0.00805 -0.00046 123 2S -0.00898 0.00033 0.00849 -0.01522 0.00036 124 2PX 0.02769 -0.00836 -0.02937 0.02849 -0.00027 125 2PY -0.00917 -0.00778 0.00648 0.00236 -0.00009 126 2PZ 0.00219 0.01027 -0.03196 -0.00731 -0.00133 127 3S 0.01674 0.02532 0.02143 -0.03850 0.00276 128 3PX 0.00630 -0.00640 -0.01540 0.01190 -0.00006 129 3PY 0.01091 -0.00283 0.00708 0.00932 0.00007 130 3PZ -0.00609 0.00784 -0.01122 -0.00484 -0.00042 131 4XX 0.00156 -0.00186 -0.00297 0.00260 -0.00019 132 4YY -0.00276 -0.00146 -0.00003 -0.00033 -0.00015 133 4ZZ 0.00089 0.00367 0.00189 -0.00193 0.00036 134 4XY -0.00124 -0.00085 0.00104 -0.00037 -0.00004 135 4XZ 0.00203 -0.00284 -0.00235 0.00493 -0.00027 136 4YZ 0.00073 -0.00128 0.00183 0.00127 -0.00005 137 17 H 1S 0.01769 -0.00669 -0.02873 0.01867 -0.00089 138 2S 0.02302 -0.01669 -0.03782 0.03878 -0.00252 139 18 H 1S -0.01229 0.01935 0.00435 -0.03018 0.00081 140 2S -0.01121 0.01789 0.00455 -0.02564 0.00164 141 19 O 1S -0.00543 -0.00314 -0.00232 0.00044 0.00000 142 2S 0.01365 0.00674 0.00621 0.00084 0.00009 143 2PX -0.02271 -0.04385 -0.01548 0.02318 0.00031 144 2PY -0.01673 -0.00767 -0.00397 -0.01234 0.00001 145 2PZ 0.01044 0.03157 0.00332 -0.02613 -0.00068 146 3S 0.01897 0.01955 0.00641 -0.00832 -0.00044 147 3PX -0.01852 -0.03920 -0.01307 0.02231 0.00021 148 3PY -0.01304 -0.00583 -0.00226 -0.00875 0.00012 149 3PZ 0.01211 0.02957 0.00470 -0.02175 -0.00053 150 4XX -0.00048 -0.00241 -0.00063 0.00160 0.00002 151 4YY 0.00033 -0.00017 0.00018 0.00088 0.00002 152 4ZZ -0.00012 0.00105 0.00029 -0.00081 0.00007 153 4XY 0.00098 0.00170 0.00061 -0.00083 -0.00003 154 4XZ 0.00059 0.00058 0.00016 -0.00001 0.00001 155 4YZ 0.00005 -0.00005 -0.00005 0.00032 -0.00003 156 20 O 1S 0.00079 -0.00142 0.00426 0.00192 0.00007 157 2S -0.00745 -0.00210 -0.00988 -0.00330 -0.00017 158 2PX -0.01265 -0.00816 0.01627 -0.00863 0.00235 159 2PY -0.03844 -0.01578 0.00470 -0.01122 0.00047 160 2PZ 0.04570 0.02053 -0.00925 0.01853 -0.00184 161 3S 0.00169 0.02452 -0.01277 -0.01834 -0.00011 162 3PX -0.01066 -0.01122 0.01247 -0.00387 0.00200 163 3PY -0.02535 -0.00766 0.00281 -0.00921 0.00036 164 3PZ 0.03136 0.01283 -0.00865 0.01389 -0.00202 165 4XX 0.00069 -0.00147 0.00013 0.00156 0.00013 166 4YY -0.00216 -0.00173 0.00044 0.00007 0.00000 167 4ZZ -0.00044 -0.00103 -0.00032 0.00067 -0.00012 168 4XY 0.00004 -0.00020 0.00066 -0.00002 0.00009 169 4XZ -0.00101 -0.00032 -0.00012 -0.00034 -0.00002 170 4YZ 0.00163 -0.00030 -0.00037 0.00151 -0.00002 171 21 C 1S 0.00279 0.00243 -0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00495 0.00172 0.00179 0.00027 173 2PX 0.01184 0.00675 -0.00378 -0.00028 -0.00038 174 2PY 0.00972 0.00404 -0.00215 0.00347 -0.00024 175 2PZ -0.00517 0.00460 0.00089 -0.00843 -0.00017 176 3S -0.00761 -0.00954 0.00351 0.00353 0.00052 177 3PX 0.00088 0.00233 -0.00134 -0.00239 0.00000 178 3PY -0.00171 0.00068 -0.00043 -0.00243 0.00004 179 3PZ 0.00307 0.01175 0.00035 -0.00791 -0.00057 180 4XX 0.00205 0.00194 -0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 -0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 0.00042 -0.00013 0.00010 183 4XY -0.00118 -0.00160 -0.00109 0.00084 -0.00006 184 4XZ -0.00047 0.00030 0.00028 -0.00039 -0.00001 185 4YZ -0.00189 0.00040 0.00074 -0.00206 0.00009 186 22 H 1S -0.01206 -0.00794 0.00186 -0.00143 0.00039 187 2S -0.01737 -0.01861 0.00056 0.00370 0.00096 188 23 H 1S 0.01089 0.00929 -0.00200 -0.00085 -0.00050 189 2S 0.01796 0.01861 -0.00258 -0.00354 -0.00101 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00019 0.00089 13 4XY 0.00000 0.00032 0.00095 14 4XZ -0.00048 0.00026 0.00017 0.00067 15 4YZ -0.00014 0.00011 0.00042 0.00028 0.00117 16 2 C 1S 0.00118 -0.00024 0.00373 -0.00330 0.00332 17 2S -0.00343 0.00008 -0.00671 0.00637 -0.00626 18 2PX 0.00219 -0.00219 0.00235 -0.00296 0.00857 19 2PY -0.01331 0.00189 0.00163 0.00724 0.00162 20 2PZ 0.00246 0.01017 0.00838 0.00074 0.00096 21 3S -0.00287 -0.00161 -0.00854 0.00402 -0.00762 22 3PX -0.00025 -0.00269 -0.00001 -0.00054 0.00548 23 3PY -0.00408 -0.00056 0.00027 0.00162 0.00012 24 3PZ 0.00198 0.00448 0.00455 0.00042 -0.00162 25 4XX -0.00020 0.00012 0.00005 0.00004 0.00034 26 4YY 0.00096 -0.00047 -0.00024 -0.00056 -0.00029 27 4ZZ -0.00037 0.00030 0.00056 0.00018 0.00043 28 4XY -0.00009 0.00028 0.00027 -0.00003 0.00026 29 4XZ -0.00031 0.00010 0.00010 0.00045 -0.00003 30 4YZ 0.00002 0.00044 0.00010 0.00005 0.00013 31 3 C 1S -0.00096 -0.00025 -0.00180 -0.00009 -0.00116 32 2S 0.00214 0.00080 0.00376 0.00016 0.00224 33 2PX -0.00147 0.00075 0.00179 -0.00173 -0.01077 34 2PY -0.00421 -0.00076 -0.00591 0.00001 -0.00219 35 2PZ -0.00324 -0.00147 -0.00819 -0.00049 0.00079 36 3S 0.00135 0.00112 0.00563 0.00037 0.00433 37 3PX 0.00079 0.00046 0.00236 -0.00133 -0.00703 38 3PY -0.00088 0.00001 -0.00276 -0.00020 -0.00146 39 3PZ -0.00087 -0.00208 -0.00457 -0.00042 0.00175 40 4XX 0.00005 -0.00004 -0.00039 -0.00001 0.00032 41 4YY -0.00003 -0.00027 -0.00013 -0.00009 -0.00012 42 4ZZ -0.00001 0.00015 0.00015 -0.00001 -0.00047 43 4XY 0.00031 -0.00018 0.00009 -0.00005 0.00023 44 4XZ 0.00021 0.00003 0.00008 0.00004 0.00001 45 4YZ 0.00023 -0.00018 0.00029 -0.00004 0.00003 46 4 C 1S -0.00695 0.00269 0.00016 0.00058 0.00018 47 2S 0.01218 -0.00612 0.00021 -0.00150 0.00010 48 2PX 0.00108 0.00091 0.01297 0.00061 0.00005 49 2PY -0.00580 0.00925 -0.00146 0.00312 0.00021 50 2PZ 0.00050 -0.00155 -0.00018 0.00043 0.01358 51 3S 0.01205 -0.00574 -0.00225 -0.00359 -0.00428 52 3PX -0.00009 0.00114 0.00623 0.00029 -0.00435 53 3PY -0.00269 0.00259 -0.00083 0.00186 0.00192 54 3PZ -0.00090 -0.00105 -0.00341 0.00022 0.00545 55 4XX -0.00029 0.00036 0.00031 0.00000 -0.00020 56 4YY -0.00016 -0.00028 -0.00013 0.00023 0.00009 57 4ZZ -0.00028 0.00033 -0.00028 0.00005 -0.00003 58 4XY 0.00013 0.00028 0.00043 0.00005 0.00050 59 4XZ 0.00023 0.00005 -0.00005 0.00004 -0.00011 60 4YZ -0.00009 0.00003 0.00050 0.00011 0.00081 61 5 H 1S -0.00407 0.00550 0.00785 0.00828 0.01087 62 2S -0.00362 0.00647 0.00774 0.00608 0.01062 63 6 H 1S 0.00186 0.00079 -0.00512 -0.00002 -0.00716 64 2S -0.00151 0.00192 -0.00529 0.00049 -0.00783 65 7 C 1S 0.00004 -0.00029 0.00017 0.00039 -0.00066 66 2S -0.00016 0.00024 -0.00053 -0.00088 0.00094 67 2PX 0.00263 0.00290 0.00297 0.00048 -0.00435 68 2PY 0.00085 0.00015 0.00044 0.00018 -0.00114 69 2PZ -0.00130 -0.00243 -0.00268 0.00039 0.00363 70 3S -0.00170 0.00040 -0.00083 -0.00036 0.00242 71 3PX 0.00184 0.00224 0.00266 0.00043 -0.00313 72 3PY -0.00011 0.00089 0.00134 0.00057 -0.00123 73 3PZ -0.00116 -0.00129 -0.00150 0.00028 0.00358 74 4XX -0.00010 -0.00022 -0.00008 0.00007 0.00014 75 4YY 0.00008 0.00001 0.00001 -0.00004 -0.00004 76 4ZZ 0.00007 0.00017 0.00011 0.00001 -0.00009 77 4XY 0.00004 -0.00002 -0.00003 0.00000 0.00001 78 4XZ 0.00010 0.00012 0.00007 -0.00003 -0.00009 79 4YZ -0.00007 0.00000 0.00001 -0.00008 0.00002 80 8 H 1S 0.00002 0.00110 0.00076 -0.00068 -0.00057 81 2S 0.00026 0.00140 0.00166 -0.00025 -0.00089 82 9 C 1S -0.00007 -0.00009 0.00015 0.00014 -0.00012 83 2S 0.00011 0.00012 -0.00040 -0.00022 0.00031 84 2PX 0.00086 0.00078 0.00033 0.00094 -0.00042 85 2PY -0.00089 -0.00044 -0.00083 0.00027 0.00109 86 2PZ -0.00024 -0.00055 0.00062 -0.00048 -0.00030 87 3S 0.00068 -0.00088 -0.00199 -0.00100 0.00083 88 3PX 0.00029 0.00002 -0.00069 0.00051 0.00006 89 3PY -0.00078 0.00009 -0.00034 0.00015 0.00064 90 3PZ -0.00031 -0.00039 -0.00057 -0.00056 -0.00063 91 4XX 0.00003 -0.00002 0.00023 0.00002 -0.00018 92 4YY 0.00000 -0.00001 -0.00009 -0.00003 0.00004 93 4ZZ -0.00001 0.00004 -0.00008 0.00004 0.00003 94 4XY -0.00012 -0.00015 -0.00017 0.00000 0.00028 95 4XZ -0.00001 -0.00003 -0.00010 0.00003 0.00011 96 4YZ 0.00010 0.00014 0.00022 -0.00001 -0.00028 97 10 H 1S -0.00043 -0.00017 -0.00129 0.00016 0.00121 98 2S -0.00052 -0.00024 -0.00125 0.00024 0.00070 99 11 H 1S -0.00127 -0.00082 -0.00167 -0.00028 -0.00090 100 2S -0.00118 -0.00192 -0.00249 -0.00048 -0.00055 101 12 H 1S 0.00806 -0.00273 -0.00411 -0.00313 -0.00349 102 2S 0.00889 -0.00329 -0.00215 -0.00474 -0.00262 103 13 C 1S -0.00020 -0.00037 0.00004 0.00009 0.00021 104 2S 0.00036 0.00057 -0.00040 -0.00017 -0.00066 105 2PX 0.00065 -0.00085 -0.00037 -0.00006 0.00122 106 2PY -0.00190 0.00047 0.00034 0.00073 -0.00083 107 2PZ 0.00059 -0.00074 0.00159 0.00000 0.00019 108 3S 0.00205 0.00193 0.00050 -0.00079 -0.00335 109 3PX -0.00004 -0.00043 -0.00021 0.00014 0.00073 110 3PY -0.00223 0.00055 0.00015 0.00102 -0.00066 111 3PZ 0.00057 -0.00069 0.00145 -0.00003 0.00060 112 4XX 0.00000 -0.00005 -0.00006 0.00003 0.00020 113 4YY -0.00008 0.00000 -0.00012 0.00001 0.00000 114 4ZZ 0.00004 0.00005 0.00026 -0.00002 -0.00013 115 4XY 0.00002 0.00008 0.00008 0.00002 0.00000 116 4XZ 0.00005 -0.00005 -0.00014 0.00004 0.00038 117 4YZ -0.00008 0.00019 0.00027 0.00018 0.00006 118 14 H 1S 0.00013 -0.00008 0.00000 0.00035 0.00131 119 2S 0.00006 -0.00013 -0.00028 0.00060 0.00304 120 15 H 1S -0.00031 0.00069 0.00159 0.00023 -0.00150 121 2S -0.00064 0.00071 0.00181 0.00036 -0.00143 122 16 C 1S 0.00081 -0.00156 -0.00079 -0.00073 -0.00027 123 2S -0.00158 0.00302 0.00173 0.00157 0.00069 124 2PX 0.00138 -0.00378 -0.00102 -0.00129 -0.00015 125 2PY 0.00124 -0.00210 -0.00250 -0.00115 0.00024 126 2PZ 0.00397 -0.00733 -0.00401 -0.00608 -0.00074 127 3S -0.00435 0.00350 0.00172 0.00278 0.00357 128 3PX 0.00070 -0.00170 -0.00039 -0.00060 -0.00017 129 3PY -0.00008 -0.00119 -0.00209 -0.00026 -0.00024 130 3PZ 0.00203 -0.00434 -0.00270 -0.00305 -0.00127 131 4XX 0.00007 -0.00013 -0.00006 -0.00013 -0.00012 132 4YY 0.00035 -0.00005 0.00000 -0.00017 -0.00008 133 4ZZ -0.00033 0.00002 -0.00010 0.00024 0.00004 134 4XY 0.00002 0.00015 0.00001 0.00004 -0.00002 135 4XZ -0.00010 0.00019 0.00001 0.00024 -0.00032 136 4YZ 0.00011 0.00019 0.00008 0.00012 -0.00005 137 17 H 1S 0.00033 -0.00156 -0.00015 -0.00073 -0.00083 138 2S 0.00077 -0.00124 -0.00045 -0.00081 -0.00265 139 18 H 1S -0.00014 -0.00072 -0.00062 -0.00133 0.00077 140 2S -0.00013 -0.00169 -0.00141 -0.00151 0.00146 141 19 O 1S -0.00004 0.00000 -0.00015 -0.00004 0.00002 142 2S 0.00004 -0.00011 0.00016 0.00009 0.00007 143 2PX -0.00041 -0.00058 0.00003 -0.00051 -0.00033 144 2PY 0.00024 0.00028 0.00001 -0.00026 -0.00006 145 2PZ 0.00034 0.00066 -0.00025 0.00007 -0.00020 146 3S 0.00028 0.00054 0.00178 0.00022 -0.00067 147 3PX -0.00031 -0.00046 -0.00025 -0.00043 -0.00026 148 3PY 0.00018 0.00004 -0.00020 -0.00024 0.00007 149 3PZ 0.00030 0.00051 -0.00043 0.00015 -0.00008 150 4XX -0.00002 -0.00001 -0.00007 -0.00002 0.00004 151 4YY -0.00002 -0.00004 -0.00007 0.00000 0.00003 152 4ZZ -0.00002 -0.00003 -0.00009 0.00001 0.00008 153 4XY 0.00003 0.00003 0.00002 0.00002 0.00001 154 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 155 4YZ 0.00002 0.00000 0.00006 0.00000 -0.00005 156 20 O 1S -0.00006 -0.00013 0.00001 -0.00007 0.00018 157 2S 0.00022 0.00056 0.00003 0.00008 -0.00030 158 2PX -0.00167 -0.00253 -0.00170 -0.00035 0.00253 159 2PY 0.00014 0.00020 -0.00006 -0.00047 0.00051 160 2PZ 0.00100 0.00209 0.00139 0.00009 -0.00235 161 3S 0.00019 0.00009 -0.00011 0.00016 -0.00123 162 3PX -0.00128 -0.00180 -0.00141 -0.00017 0.00239 163 3PY 0.00012 0.00005 -0.00014 -0.00034 0.00031 164 3PZ 0.00108 0.00199 0.00138 0.00012 -0.00209 165 4XX -0.00005 -0.00002 -0.00009 0.00000 0.00014 166 4YY 0.00002 0.00003 0.00000 -0.00002 0.00005 167 4ZZ 0.00001 0.00007 0.00009 0.00001 -0.00008 168 4XY -0.00007 -0.00009 -0.00006 0.00000 0.00010 169 4XZ 0.00001 0.00003 0.00001 -0.00002 -0.00002 170 4YZ 0.00000 0.00006 0.00002 0.00001 -0.00002 171 21 C 1S -0.00001 -0.00005 0.00008 0.00009 -0.00010 172 2S -0.00017 0.00000 -0.00016 -0.00011 0.00026 173 2PX 0.00030 0.00020 0.00013 0.00023 -0.00037 174 2PY -0.00004 -0.00020 -0.00006 0.00024 -0.00019 175 2PZ 0.00010 0.00011 0.00029 0.00014 -0.00024 176 3S -0.00031 -0.00026 -0.00027 -0.00021 0.00048 177 3PX -0.00001 0.00012 0.00013 0.00011 -0.00014 178 3PY 0.00003 -0.00003 -0.00009 0.00008 0.00011 179 3PZ 0.00029 0.00067 0.00046 0.00021 -0.00057 180 4XX 0.00009 0.00013 0.00005 0.00004 -0.00009 181 4YY -0.00002 0.00000 -0.00001 -0.00002 -0.00002 182 4ZZ -0.00006 -0.00011 -0.00004 -0.00001 0.00009 183 4XY 0.00004 0.00008 0.00006 -0.00002 -0.00010 184 4XZ 0.00002 0.00001 0.00002 0.00000 -0.00001 185 4YZ -0.00003 -0.00004 -0.00007 -0.00001 0.00012 186 22 H 1S -0.00023 -0.00041 -0.00014 -0.00006 0.00038 187 2S -0.00051 -0.00114 -0.00053 -0.00017 0.00089 188 23 H 1S 0.00037 0.00047 0.00021 0.00017 -0.00044 189 2S 0.00070 0.00082 0.00047 0.00027 -0.00086 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.06133 0.32633 18 2PX 0.00315 -0.00483 0.35439 19 2PY 0.00191 0.00376 -0.02301 0.41151 20 2PZ 0.00214 0.00093 0.04001 0.00391 0.38399 21 3S -0.19780 0.29069 0.01223 -0.00350 -0.02807 22 3PX -0.00758 0.01604 0.19638 0.01982 -0.03218 23 3PY -0.00758 -0.00821 -0.00468 0.13002 -0.01758 24 3PZ 0.00297 -0.00462 -0.04854 -0.01429 0.17020 25 4XX -0.01132 -0.01296 -0.00888 0.00494 -0.00137 26 4YY -0.01838 0.00158 0.00429 -0.02195 -0.00253 27 4ZZ -0.01398 -0.00730 0.00781 0.01079 0.00470 28 4XY 0.00161 -0.00345 0.00762 0.00004 0.00415 29 4XZ -0.00249 0.00560 -0.00453 0.00528 -0.00115 30 4YZ -0.00081 0.00153 0.00335 -0.00230 0.01081 31 3 C 1S -0.00468 0.00678 0.00444 0.01024 -0.00218 32 2S 0.00678 -0.01943 -0.01494 -0.02846 0.00306 33 2PX 0.00443 -0.01493 -0.09410 -0.02686 0.03865 34 2PY -0.01024 0.02846 0.02688 0.03618 -0.01452 35 2PZ -0.00218 0.00306 0.03865 0.01453 -0.06998 36 3S 0.02825 -0.03182 0.02300 -0.03183 0.02405 37 3PX 0.00346 -0.01217 -0.08553 -0.02904 0.03407 38 3PY -0.01062 0.00751 -0.01955 -0.01164 -0.01761 39 3PZ -0.00234 0.00645 0.04464 0.01710 -0.05610 40 4XX -0.00045 -0.00045 0.00092 -0.00052 -0.00105 41 4YY -0.00084 0.00068 0.00196 0.00122 -0.00053 42 4ZZ -0.00046 0.00014 -0.00232 -0.00074 0.00066 43 4XY 0.00044 -0.00070 0.00076 -0.00097 0.00146 44 4XZ 0.00005 0.00038 0.00001 0.00024 0.00002 45 4YZ -0.00001 0.00004 0.00161 0.00042 0.00128 46 4 C 1S -0.00340 0.00823 -0.00832 0.01167 -0.00446 47 2S 0.00831 -0.01879 0.02655 -0.02675 0.01368 48 2PX 0.00083 -0.00174 -0.00638 -0.00246 0.02038 49 2PY -0.01224 0.03290 -0.03169 0.03375 -0.01505 50 2PZ 0.00587 -0.01501 0.02711 -0.00710 -0.00551 51 3S -0.00303 -0.01977 -0.05037 -0.09131 -0.01050 52 3PX -0.00672 0.00622 -0.04990 -0.00083 0.00962 53 3PY -0.00509 0.01885 0.02126 0.05080 -0.00765 54 3PZ -0.00511 -0.00130 -0.00967 0.00108 -0.02947 55 4XX 0.00018 -0.00040 -0.00314 -0.00096 0.00187 56 4YY -0.00096 0.00214 -0.00147 0.00422 -0.00324 57 4ZZ -0.00025 0.00080 0.00075 0.00076 -0.00147 58 4XY 0.00180 -0.00376 -0.00179 -0.00591 0.00819 59 4XZ -0.00008 0.00016 -0.00173 -0.00001 -0.00049 60 4YZ 0.00116 -0.00224 0.01077 -0.00219 -0.00079 61 5 H 1S 0.01338 -0.02791 0.03271 -0.00422 0.03215 62 2S 0.01887 -0.03229 0.07741 0.00141 0.06793 63 6 H 1S -0.00753 0.01707 -0.03031 0.01511 -0.01497 64 2S -0.01234 0.02410 -0.06563 0.03045 -0.02983 65 7 C 1S -0.00195 0.00260 -0.00843 -0.00428 0.00244 66 2S 0.00085 -0.01172 0.01025 0.00287 -0.00672 67 2PX 0.00438 -0.00253 -0.10006 -0.03472 0.05650 68 2PY -0.00057 0.00518 -0.02520 -0.01766 0.00963 69 2PZ -0.00771 0.01090 0.08811 0.02311 -0.05946 70 3S 0.01939 -0.00897 0.03369 0.03755 0.01772 71 3PX -0.00116 0.00241 -0.06898 -0.02648 0.05827 72 3PY 0.00042 0.00593 -0.01876 0.00967 0.01998 73 3PZ 0.00289 0.00279 0.07191 0.01844 -0.02544 74 4XX -0.00166 0.00291 0.00639 0.00236 -0.00506 75 4YY -0.00015 -0.00072 -0.00200 -0.00233 0.00114 76 4ZZ 0.00005 -0.00093 -0.00300 -0.00031 0.00308 77 4XY -0.00065 0.00175 0.00232 -0.00081 -0.00135 78 4XZ 0.00087 -0.00215 -0.00444 -0.00155 0.00101 79 4YZ 0.00069 -0.00189 -0.00161 0.00050 0.00103 80 8 H 1S 0.00600 -0.01491 -0.02504 -0.00207 0.02148 81 2S 0.00674 -0.01323 -0.02735 -0.00707 0.02820 82 9 C 1S -0.00096 0.00324 0.00345 0.00441 -0.00066 83 2S 0.00309 -0.00397 -0.00801 -0.00650 0.00422 84 2PX -0.00602 0.01970 0.00551 0.00668 -0.00167 85 2PY -0.00166 0.00256 0.02186 0.01610 -0.01217 86 2PZ 0.00542 -0.01607 -0.01141 -0.00645 0.00572 87 3S -0.00390 -0.01546 -0.01235 -0.04105 -0.01992 88 3PX -0.00525 0.01582 0.01447 0.00810 -0.01701 89 3PY 0.00344 -0.00096 0.00299 0.01500 0.01066 90 3PZ 0.00095 -0.01385 -0.02189 -0.00944 -0.00461 91 4XX -0.00015 0.00009 -0.00100 0.00028 0.00082 92 4YY 0.00008 -0.00002 0.00030 -0.00010 -0.00048 93 4ZZ -0.00011 0.00080 0.00016 0.00085 0.00001 94 4XY -0.00037 0.00017 0.00560 0.00230 -0.00325 95 4XZ -0.00016 0.00052 0.00162 0.00076 -0.00149 96 4YZ 0.00043 -0.00030 -0.00505 -0.00154 0.00330 97 10 H 1S -0.00217 0.00569 0.01887 0.00820 -0.01269 98 2S -0.00428 0.00822 0.02244 0.01240 -0.02171 99 11 H 1S -0.00252 0.00795 0.01088 0.00924 -0.00291 100 2S -0.00361 0.01394 0.03433 0.02541 -0.00578 101 12 H 1S -0.05969 0.11295 0.02938 -0.26416 -0.02266 102 2S -0.01311 0.02597 0.00925 -0.24493 -0.02201 103 13 C 1S -0.00202 0.00420 0.00310 0.00914 0.00490 104 2S 0.00459 -0.00918 -0.00431 -0.01813 -0.01663 105 2PX -0.00180 0.00337 0.00565 0.00361 0.00160 106 2PY -0.01024 0.02611 0.00236 0.03528 0.03068 107 2PZ -0.00336 0.01375 0.00369 0.00754 0.02388 108 3S -0.00082 -0.01381 -0.04770 -0.07649 0.00218 109 3PX 0.00044 0.00408 0.00897 0.00859 -0.00185 110 3PY -0.00685 0.01928 0.00923 0.05188 0.01857 111 3PZ 0.00016 0.00716 0.01327 0.00333 0.01589 112 4XX -0.00043 0.00105 0.00160 0.00085 -0.00003 113 4YY -0.00057 0.00088 0.00257 0.00192 0.00052 114 4ZZ 0.00018 -0.00091 -0.00295 -0.00150 0.00092 115 4XY -0.00034 0.00060 -0.00054 0.00070 0.00295 116 4XZ -0.00007 0.00013 0.00227 0.00068 -0.00232 117 4YZ -0.00151 0.00341 0.00257 0.00453 0.00723 118 14 H 1S -0.00421 0.01109 0.01223 0.01109 0.01093 119 2S -0.00628 0.01443 0.02775 0.02016 0.01336 120 15 H 1S -0.00193 0.00810 -0.00892 0.00399 0.02444 121 2S -0.00257 0.00828 -0.01197 0.01246 0.03386 122 16 C 1S 0.01252 -0.02297 -0.02144 -0.02955 -0.05185 123 2S -0.02336 0.03914 0.04301 0.05546 0.10797 124 2PX 0.01710 -0.03376 0.00048 -0.02750 -0.08306 125 2PY 0.02349 -0.04866 -0.02057 -0.03153 -0.11037 126 2PZ 0.06432 -0.13740 -0.10112 -0.12203 -0.23453 127 3S 0.00258 0.02396 0.09363 0.11179 0.08684 128 3PX 0.00271 -0.01329 -0.00004 -0.01604 -0.03738 129 3PY 0.00571 -0.01147 -0.01358 0.00262 -0.05337 130 3PZ 0.01309 -0.04403 -0.04353 -0.05772 -0.11715 131 4XX 0.00197 -0.00450 -0.00736 -0.00166 -0.00375 132 4YY 0.00081 -0.00222 -0.00072 -0.00983 -0.00225 133 4ZZ -0.00456 0.00848 0.00574 0.00738 0.00103 134 4XY -0.00115 0.00204 -0.00143 -0.00103 0.00361 135 4XZ -0.00264 0.00525 -0.00784 0.00344 0.00571 136 4YZ -0.00410 0.00767 0.00393 -0.00341 0.00869 137 17 H 1S 0.00809 -0.01963 -0.02500 -0.00183 -0.02344 138 2S 0.01421 -0.02689 -0.08201 -0.01218 -0.02897 139 18 H 1S 0.00810 -0.02346 -0.00302 -0.00514 -0.02614 140 2S 0.01254 -0.02988 0.00774 -0.01030 -0.05903 141 19 O 1S -0.00022 -0.00083 -0.00029 -0.00057 -0.00038 142 2S -0.00032 0.00189 0.00260 0.00159 -0.00241 143 2PX 0.00196 -0.01053 -0.00512 -0.00636 0.00385 144 2PY 0.00012 -0.00069 -0.00505 -0.00592 0.00207 145 2PZ -0.00038 0.00618 -0.01085 -0.00505 0.00366 146 3S 0.00417 0.00260 -0.00467 0.00354 0.01629 147 3PX 0.00087 -0.00950 -0.00800 -0.00668 0.00037 148 3PY -0.00084 -0.00063 -0.00068 -0.00534 -0.00212 149 3PZ -0.00100 0.00695 -0.00652 -0.00313 0.00013 150 4XX 0.00013 -0.00070 -0.00054 -0.00032 -0.00035 151 4YY -0.00035 0.00001 0.00039 0.00001 -0.00100 152 4ZZ -0.00059 0.00049 0.00161 0.00047 -0.00143 153 4XY 0.00006 0.00032 -0.00006 -0.00005 0.00023 154 4XZ -0.00001 0.00012 0.00024 0.00009 -0.00015 155 4YZ 0.00000 -0.00005 -0.00046 -0.00022 0.00048 156 20 O 1S -0.00006 0.00124 0.00404 0.00016 0.00063 157 2S 0.00144 -0.00357 -0.00921 -0.00011 0.00160 158 2PX -0.00871 0.01381 0.06018 0.01144 -0.01992 159 2PY -0.00185 0.00158 0.00861 -0.00100 -0.00435 160 2PZ 0.00815 -0.00917 -0.05232 -0.01312 0.02773 161 3S -0.00560 -0.00091 -0.01760 -0.00057 -0.01791 162 3PX -0.00393 0.01000 0.05169 0.01067 -0.01445 163 3PY -0.00167 0.00082 0.00515 -0.00137 -0.00722 164 3PZ 0.00724 -0.00760 -0.04912 -0.01409 0.03125 165 4XX 0.00024 -0.00022 0.00249 0.00102 -0.00083 166 4YY 0.00041 0.00028 0.00014 -0.00053 0.00077 167 4ZZ 0.00077 -0.00013 -0.00221 -0.00025 0.00242 168 4XY -0.00030 0.00069 0.00263 0.00048 -0.00036 169 4XZ 0.00009 -0.00043 -0.00078 -0.00003 0.00006 170 4YZ 0.00035 -0.00059 -0.00104 0.00015 0.00079 171 21 C 1S 0.00031 0.00016 -0.00230 -0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 -0.00129 0.00106 174 2PY 0.00029 -0.00035 -0.00361 0.00069 -0.00186 175 2PZ -0.00089 0.00172 -0.00116 -0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 0.00313 -0.00050 177 3PX 0.00070 0.00067 -0.00054 0.00011 0.00161 178 3PY -0.00010 0.00080 0.00120 -0.00034 -0.00116 179 3PZ -0.00013 0.00145 -0.01062 -0.00169 0.00866 180 4XX 0.00047 -0.00028 -0.00260 -0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 -0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 0.00051 -0.00089 183 4XY 0.00036 -0.00075 -0.00234 -0.00068 0.00100 184 4XZ -0.00011 0.00015 0.00004 -0.00017 -0.00005 185 4YZ -0.00050 0.00078 0.00242 0.00047 -0.00097 186 22 H 1S -0.00145 0.00102 0.00985 0.00186 -0.00338 187 2S -0.00191 0.00050 0.01929 0.00327 -0.01360 188 23 H 1S 0.00142 -0.00087 -0.01077 -0.00153 0.00282 189 2S 0.00191 -0.00083 -0.02156 -0.00370 0.00566 21 22 23 24 25 21 3S 0.30059 22 3PX 0.02129 0.12488 23 3PY 0.00563 0.00623 0.05321 24 3PZ -0.02580 -0.05272 -0.01514 0.09658 25 4XX -0.01129 -0.00518 0.00167 0.00075 0.00149 26 4YY 0.00386 0.00113 -0.00652 -0.00038 -0.00052 27 4ZZ -0.00678 0.00449 0.00330 -0.00006 0.00007 28 4XY -0.00321 0.00319 -0.00011 0.00028 0.00000 29 4XZ 0.00351 -0.00169 0.00145 0.00063 -0.00001 30 4YZ 0.00061 0.00006 -0.00162 0.00357 -0.00014 31 3 C 1S 0.02825 0.00346 0.01062 -0.00234 -0.00045 32 2S -0.03182 -0.01217 -0.00751 0.00645 -0.00045 33 2PX 0.02300 -0.08552 0.01954 0.04464 0.00092 34 2PY 0.03182 0.02906 -0.01165 -0.01710 0.00052 35 2PZ 0.02406 0.03407 0.01762 -0.05610 -0.00105 36 3S -0.04410 0.00581 -0.00615 0.01062 0.00048 37 3PX 0.00580 -0.07056 0.00673 0.04023 0.00074 38 3PY 0.00615 -0.00673 -0.01300 -0.00671 0.00022 39 3PZ 0.01062 0.04022 0.00672 -0.04212 -0.00188 40 4XX 0.00048 0.00074 -0.00022 -0.00188 0.00045 41 4YY 0.00050 0.00168 -0.00039 -0.00021 -0.00016 42 4ZZ 0.00055 -0.00204 0.00018 0.00145 -0.00017 43 4XY -0.00203 0.00098 -0.00099 0.00105 -0.00001 44 4XZ -0.00018 -0.00004 -0.00026 -0.00009 -0.00019 45 4YZ -0.00050 0.00116 0.00007 0.00136 -0.00007 46 4 C 1S 0.00597 -0.00436 0.00283 -0.00411 0.00055 47 2S -0.02038 0.01394 -0.01068 0.00852 -0.00122 48 2PX -0.03771 -0.00491 -0.00154 0.03958 -0.00654 49 2PY 0.02416 -0.01849 -0.00563 -0.02546 0.00245 50 2PZ -0.04545 0.03621 -0.01117 -0.01414 0.00489 51 3S -0.00893 -0.03723 -0.02368 0.01303 -0.00039 52 3PX -0.00720 -0.03355 0.00135 0.03090 -0.00408 53 3PY 0.01227 0.01961 0.00591 -0.01856 0.00039 54 3PZ -0.00387 0.00655 -0.00062 -0.02248 0.00387 55 4XX 0.00001 -0.00305 0.00037 0.00163 0.00008 56 4YY 0.00135 0.00079 0.00088 -0.00087 0.00005 57 4ZZ 0.00112 0.00046 -0.00001 -0.00208 -0.00004 58 4XY -0.00563 -0.00236 -0.00276 0.00456 0.00039 59 4XZ 0.00036 -0.00133 0.00020 -0.00042 -0.00001 60 4YZ -0.00433 0.00703 -0.00146 -0.00175 -0.00032 61 5 H 1S -0.05772 0.01769 -0.01041 0.00730 0.00307 62 2S -0.05899 0.03768 -0.01146 0.01283 0.00158 63 6 H 1S 0.04153 -0.02563 0.00660 -0.01358 0.00034 64 2S 0.04888 -0.04372 0.01574 -0.01523 0.00109 65 7 C 1S 0.00479 0.00166 -0.00191 0.00396 -0.00149 66 2S 0.00189 -0.00231 0.00685 -0.00721 0.00264 67 2PX -0.00879 -0.06592 -0.01520 0.05403 -0.00496 68 2PY -0.00297 -0.01542 -0.00272 0.01961 -0.00346 69 2PZ 0.03432 0.06243 0.01958 -0.05024 0.00291 70 3S 0.00633 0.00810 0.01662 -0.00658 0.00472 71 3PX -0.01131 -0.04891 -0.01405 0.04815 -0.00307 72 3PY -0.00142 -0.01364 -0.00006 0.01789 -0.00193 73 3PZ 0.01276 0.04703 0.01040 -0.03220 0.00247 74 4XX 0.00712 0.00462 0.00312 -0.00457 -0.00044 75 4YY -0.00221 -0.00123 -0.00109 0.00142 0.00004 76 4ZZ -0.00431 -0.00194 -0.00251 0.00257 0.00018 77 4XY -0.00026 0.00166 -0.00187 -0.00108 -0.00038 78 4XZ -0.00174 -0.00304 -0.00075 0.00144 0.00023 79 4YZ 0.00001 -0.00252 0.00115 -0.00021 0.00043 80 8 H 1S -0.01939 -0.02450 -0.00643 0.01187 0.00237 81 2S -0.02509 -0.02492 -0.01125 0.01827 0.00128 82 9 C 1S -0.00040 0.00317 -0.00096 -0.00133 -0.00050 83 2S -0.00631 -0.00580 -0.00158 0.00434 0.00121 84 2PX -0.01556 0.01644 -0.02124 -0.00019 -0.00642 85 2PY 0.00888 0.01834 0.00077 -0.01980 0.00218 86 2PZ 0.00403 -0.02240 0.01483 -0.00082 0.00550 87 3S -0.00131 -0.00671 -0.00009 -0.00728 0.00314 88 3PX -0.00104 0.01959 -0.01034 -0.00997 -0.00457 89 3PY 0.00791 -0.00144 0.00611 -0.00096 0.00247 90 3PZ 0.00824 -0.02259 0.01129 -0.00260 0.00448 91 4XX 0.00048 -0.00095 0.00073 0.00042 0.00002 92 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 93 4ZZ -0.00076 0.00059 -0.00107 -0.00012 -0.00011 94 4XY 0.00075 0.00377 0.00101 -0.00331 0.00023 95 4XZ -0.00094 0.00169 -0.00101 -0.00148 -0.00002 96 4YZ -0.00172 -0.00388 -0.00112 0.00305 -0.00021 97 10 H 1S 0.00326 0.01990 -0.00385 -0.01165 -0.00039 98 2S 0.00517 0.02251 -0.00369 -0.01651 -0.00119 99 11 H 1S 0.00542 0.01175 -0.00990 -0.00326 -0.00021 100 2S 0.01443 0.02816 -0.00402 -0.00905 -0.00090 101 12 H 1S 0.11234 0.00497 -0.08410 -0.00407 -0.00852 102 2S 0.03320 -0.01110 -0.07232 0.00215 -0.00501 103 13 C 1S 0.00385 0.00368 0.00396 0.00182 0.00030 104 2S -0.00945 -0.00480 -0.00899 -0.00699 -0.00104 105 2PX 0.01294 -0.00201 0.00016 -0.00415 0.00016 106 2PY 0.02809 0.00942 0.01240 0.02231 0.00101 107 2PZ -0.00622 0.01452 -0.02514 0.02493 0.00235 108 3S -0.01020 -0.04237 -0.02365 0.01384 -0.00084 109 3PX 0.00772 0.00407 0.00201 -0.00494 0.00010 110 3PY 0.01837 0.01155 0.01565 0.00894 0.00038 111 3PZ -0.00339 0.01372 -0.01143 0.01345 0.00078 112 4XX 0.00059 0.00185 -0.00079 -0.00002 0.00012 113 4YY 0.00051 0.00138 0.00036 -0.00118 -0.00021 114 4ZZ -0.00049 -0.00226 0.00067 0.00161 0.00010 115 4XY 0.00114 -0.00075 0.00018 0.00084 -0.00020 116 4XZ -0.00027 0.00192 0.00021 -0.00237 -0.00014 117 4YZ 0.00211 0.00124 0.00038 0.00342 -0.00004 118 14 H 1S 0.01103 0.00908 -0.00455 0.00279 -0.00024 119 2S 0.01062 0.02204 -0.00342 -0.00197 -0.00114 120 15 H 1S -0.00361 -0.00075 -0.00944 0.02497 0.00137 121 2S 0.00097 -0.00617 -0.00178 0.02866 0.00250 122 16 C 1S -0.00158 -0.00447 -0.00707 -0.00574 0.00165 123 2S 0.01520 0.01064 0.01663 0.02430 -0.00383 124 2PX -0.03859 0.00010 -0.00297 -0.01551 0.00730 125 2PY -0.03619 -0.00743 -0.01297 -0.05083 0.00064 126 2PZ -0.11063 -0.03885 -0.01882 -0.09077 0.00544 127 3S 0.00025 0.04852 0.02853 -0.00064 -0.00365 128 3PX -0.01154 -0.00165 0.00036 -0.00755 0.00317 129 3PY -0.00988 -0.00132 -0.00475 -0.02377 0.00081 130 3PZ -0.02320 -0.01622 -0.00274 -0.04786 0.00129 131 4XX -0.00464 -0.00411 0.00008 0.00010 0.00055 132 4YY -0.00177 -0.00125 -0.00342 -0.00014 -0.00011 133 4ZZ 0.00861 0.00456 0.00229 -0.00148 -0.00043 134 4XY 0.00249 -0.00119 -0.00060 0.00105 -0.00026 135 4XZ 0.00331 -0.00505 0.00034 0.00512 0.00024 136 4YZ 0.00612 0.00155 -0.00276 0.00415 -0.00030 137 17 H 1S -0.03206 -0.01669 0.00582 0.00221 0.00458 138 2S -0.04475 -0.04622 -0.00375 0.01694 0.00610 139 18 H 1S -0.01620 0.00408 0.00732 -0.02954 -0.00244 140 2S -0.01437 0.01446 0.00678 -0.04306 -0.00103 141 19 O 1S 0.00478 0.00034 0.00292 -0.00037 0.00005 142 2S -0.01174 0.00062 -0.00710 -0.00261 0.00009 143 2PX 0.01339 -0.00598 0.01718 0.00465 0.00284 144 2PY 0.01503 -0.01028 0.00351 0.00626 -0.00057 145 2PZ -0.00939 -0.00676 -0.01291 0.01133 -0.00300 146 3S -0.02205 -0.00577 -0.01076 0.01417 -0.00127 147 3PX 0.00989 -0.00764 0.01268 0.00164 0.00285 148 3PY 0.01202 -0.00555 0.00296 0.00118 -0.00037 149 3PZ -0.00809 -0.00206 -0.01199 0.00636 -0.00270 150 4XX -0.00027 -0.00061 0.00014 -0.00022 0.00027 151 4YY -0.00009 0.00059 -0.00005 -0.00109 0.00006 152 4ZZ 0.00112 0.00155 0.00034 -0.00116 -0.00011 153 4XY -0.00078 -0.00003 -0.00066 0.00012 -0.00012 154 4XZ -0.00042 0.00039 -0.00024 -0.00009 -0.00002 155 4YZ -0.00012 -0.00021 0.00012 0.00030 -0.00002 156 20 O 1S -0.00072 -0.00230 -0.00274 -0.00410 0.00035 157 2S 0.00712 0.00371 0.00817 0.00911 -0.00046 158 2PX 0.06012 0.03304 0.03525 -0.03603 -0.00293 159 2PY 0.03806 -0.01207 0.00555 -0.01762 -0.00032 160 2PZ -0.09375 -0.02385 -0.05511 0.04420 0.00201 161 3S 0.00112 0.00863 0.00729 0.00832 -0.00246 162 3PX 0.04690 0.02864 0.02789 -0.02875 -0.00148 163 3PY 0.02465 -0.00708 0.00347 -0.01326 -0.00033 164 3PZ -0.06962 -0.02555 -0.04139 0.04031 0.00128 165 4XX -0.00102 0.00166 -0.00027 -0.00089 0.00033 166 4YY 0.00234 -0.00115 0.00011 -0.00071 -0.00001 167 4ZZ 0.00015 -0.00189 0.00023 0.00145 -0.00001 168 4XY 0.00189 0.00172 0.00110 -0.00119 -0.00010 169 4XZ 0.00061 -0.00060 0.00050 0.00008 -0.00002 170 4YZ -0.00343 -0.00027 -0.00176 0.00116 0.00021 171 21 C 1S -0.00427 -0.00077 -0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 0.00097 -0.00391 0.00020 173 2PX -0.01577 -0.00104 -0.00454 0.00864 0.00021 174 2PY -0.00790 0.00267 0.00141 0.00227 0.00035 175 2PZ 0.01037 -0.00059 0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 0.00155 0.00251 -0.00030 178 3PY 0.00407 0.00170 0.00207 -0.00056 -0.00023 179 3PZ -0.00685 -0.00525 -0.00533 0.00992 -0.00113 180 4XX -0.00397 -0.00129 -0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 -0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 0.00301 -0.00210 -0.00004 183 4XY -0.00072 -0.00172 -0.00061 0.00133 0.00015 184 4XZ 0.00050 -0.00014 -0.00009 -0.00040 -0.00006 185 4YZ 0.00382 0.00104 0.00135 -0.00158 -0.00024 186 22 H 1S 0.02158 0.00373 0.01273 -0.00671 -0.00017 187 2S 0.03436 0.00894 0.02261 -0.01663 0.00052 188 23 H 1S -0.01834 -0.00437 -0.01006 0.00827 0.00012 189 2S -0.02969 -0.00959 -0.01784 0.01473 -0.00027 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00073 0.00145 28 4XY -0.00013 0.00035 0.00042 29 4XZ -0.00039 0.00006 -0.00009 0.00069 30 4YZ 0.00011 0.00004 0.00027 -0.00008 0.00065 31 3 C 1S -0.00084 -0.00046 -0.00044 0.00005 0.00001 32 2S 0.00068 0.00014 0.00070 0.00038 -0.00004 33 2PX 0.00196 -0.00232 -0.00076 0.00001 -0.00161 34 2PY -0.00122 0.00074 -0.00097 -0.00024 0.00042 35 2PZ -0.00053 0.00066 -0.00146 0.00002 -0.00128 36 3S 0.00050 0.00055 0.00203 -0.00018 0.00050 37 3PX 0.00168 -0.00204 -0.00098 -0.00004 -0.00116 38 3PY 0.00039 -0.00018 -0.00099 0.00026 0.00007 39 3PZ -0.00021 0.00145 -0.00105 -0.00010 -0.00136 40 4XX -0.00016 -0.00017 0.00001 -0.00019 0.00007 41 4YY 0.00037 -0.00008 -0.00015 -0.00005 0.00004 42 4ZZ -0.00008 0.00018 0.00005 0.00012 -0.00014 43 4XY 0.00015 -0.00005 -0.00013 -0.00004 -0.00005 44 4XZ -0.00005 0.00012 0.00004 0.00005 0.00000 45 4YZ -0.00004 0.00014 -0.00005 0.00000 -0.00025 46 4 C 1S -0.00184 0.00071 0.00099 0.00063 0.00075 47 2S 0.00439 -0.00116 -0.00185 -0.00123 -0.00145 48 2PX 0.00163 0.00388 0.00106 0.00247 -0.00232 49 2PY -0.00978 0.00242 0.00569 0.00138 0.00452 50 2PZ 0.00043 -0.00350 -0.00147 -0.00179 0.00111 51 3S 0.00673 -0.00419 -0.00341 -0.00159 -0.00237 52 3PX 0.00057 0.00209 -0.00024 0.00231 -0.00190 53 3PY -0.00498 0.00247 0.00201 0.00038 0.00139 54 3PZ -0.00061 -0.00267 -0.00151 -0.00107 0.00022 55 4XX -0.00015 0.00001 0.00021 0.00001 0.00008 56 4YY -0.00003 -0.00001 -0.00031 0.00021 -0.00023 57 4ZZ -0.00027 0.00015 0.00018 0.00003 0.00018 58 4XY 0.00013 -0.00015 0.00009 -0.00008 0.00029 59 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 60 4YZ 0.00012 0.00047 0.00023 -0.00001 0.00003 61 5 H 1S -0.00535 0.00632 0.00349 0.00387 0.00211 62 2S -0.00515 0.00695 0.00520 0.00176 0.00393 63 6 H 1S -0.00257 0.00002 0.00085 0.00030 0.00058 64 2S -0.00387 -0.00050 0.00037 0.00117 0.00017 65 7 C 1S 0.00012 -0.00031 -0.00016 0.00082 0.00007 66 2S -0.00134 -0.00051 0.00064 -0.00233 -0.00042 67 2PX 0.00229 0.00005 -0.00256 0.00541 0.00117 68 2PY 0.00230 -0.00012 0.00041 0.00262 -0.00042 69 2PZ -0.00079 -0.00138 0.00185 -0.00200 -0.00099 70 3S -0.00364 -0.00023 0.00142 -0.00285 0.00038 71 3PX 0.00184 -0.00015 -0.00135 0.00369 0.00132 72 3PY -0.00001 0.00089 0.00003 0.00203 0.00012 73 3PZ -0.00113 -0.00026 0.00168 -0.00204 0.00000 74 4XX 0.00003 0.00011 -0.00002 0.00022 -0.00008 75 4YY 0.00015 -0.00007 0.00001 -0.00004 0.00001 76 4ZZ -0.00003 0.00003 -0.00004 -0.00003 0.00010 77 4XY 0.00013 0.00018 -0.00002 0.00006 -0.00001 78 4XZ -0.00003 -0.00010 -0.00009 -0.00003 0.00000 79 4YZ -0.00015 -0.00011 0.00003 -0.00023 -0.00001 80 8 H 1S -0.00130 0.00016 -0.00041 -0.00177 0.00041 81 2S -0.00061 0.00053 -0.00025 -0.00071 0.00067 82 9 C 1S -0.00011 0.00057 -0.00027 0.00026 0.00015 83 2S 0.00040 -0.00090 0.00041 -0.00034 -0.00011 84 2PX 0.00097 0.00319 -0.00142 0.00302 0.00055 85 2PY -0.00126 -0.00002 -0.00056 -0.00109 0.00046 86 2PZ -0.00060 -0.00255 0.00099 -0.00228 -0.00052 87 3S 0.00159 -0.00306 0.00029 -0.00172 -0.00055 88 3PX 0.00070 0.00203 -0.00087 0.00155 0.00013 89 3PY -0.00134 -0.00063 0.00000 -0.00055 0.00041 90 3PZ -0.00045 -0.00256 0.00032 -0.00176 -0.00045 91 4XX -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 92 4YY 0.00000 -0.00004 0.00001 -0.00003 -0.00001 93 4ZZ 0.00000 0.00012 -0.00007 0.00008 0.00007 94 4XY -0.00013 0.00002 0.00010 -0.00023 -0.00004 95 4XZ -0.00001 0.00009 -0.00005 -0.00002 0.00000 96 4YZ 0.00009 0.00009 -0.00009 0.00015 0.00003 97 10 H 1S -0.00023 0.00048 -0.00024 0.00001 0.00028 98 2S -0.00023 0.00102 -0.00025 0.00013 0.00010 99 11 H 1S 0.00086 -0.00008 -0.00059 -0.00023 0.00041 100 2S 0.00150 -0.00030 -0.00078 -0.00062 0.00057 101 12 H 1S 0.01671 -0.00993 -0.00154 -0.00194 0.00170 102 2S 0.01588 -0.00874 -0.00135 -0.00309 0.00104 103 13 C 1S -0.00148 0.00048 -0.00034 0.00008 -0.00110 104 2S 0.00319 -0.00116 0.00074 -0.00026 0.00199 105 2PX -0.00054 0.00018 0.00001 -0.00082 -0.00032 106 2PY -0.00818 0.00392 -0.00174 0.00099 -0.00724 107 2PZ -0.00101 0.00006 -0.00056 -0.00056 -0.00107 108 3S 0.00541 -0.00338 0.00077 -0.00033 0.00250 109 3PX -0.00059 0.00022 0.00018 -0.00058 -0.00018 110 3PY -0.00566 0.00313 -0.00046 0.00110 -0.00318 111 3PZ 0.00002 -0.00023 -0.00014 -0.00060 -0.00055 112 4XX -0.00023 0.00006 -0.00006 -0.00005 -0.00021 113 4YY 0.00009 0.00022 0.00008 0.00008 0.00034 114 4ZZ -0.00009 -0.00005 -0.00001 0.00003 -0.00021 115 4XY -0.00003 0.00017 -0.00002 -0.00028 0.00007 116 4XZ -0.00003 0.00008 -0.00002 0.00001 0.00004 117 4YZ -0.00020 0.00002 0.00012 0.00009 0.00018 118 14 H 1S -0.00155 0.00123 -0.00019 -0.00082 -0.00098 119 2S -0.00211 0.00239 -0.00041 -0.00093 -0.00075 120 15 H 1S -0.00100 -0.00013 -0.00010 0.00069 -0.00105 121 2S -0.00204 -0.00038 0.00006 0.00099 -0.00117 122 16 C 1S 0.00169 -0.00512 -0.00133 -0.00200 -0.00340 123 2S -0.00346 0.00885 0.00249 0.00368 0.00664 124 2PX 0.00096 -0.00570 0.00081 0.00911 -0.00319 125 2PY 0.00950 -0.00772 0.00065 -0.00272 0.00439 126 2PZ 0.00365 0.00068 -0.00406 -0.00359 -0.00853 127 3S -0.00684 0.01172 0.00382 0.00373 0.00654 128 3PX 0.00064 -0.00266 0.00044 0.00421 -0.00139 129 3PY 0.00362 -0.00391 -0.00012 -0.00107 0.00183 130 3PZ 0.00256 -0.00033 -0.00239 -0.00117 -0.00426 131 4XX -0.00029 0.00004 -0.00017 0.00027 -0.00039 132 4YY 0.00085 -0.00055 0.00004 -0.00019 0.00020 133 4ZZ -0.00039 0.00029 -0.00001 -0.00011 -0.00009 134 4XY 0.00005 0.00009 -0.00006 -0.00038 0.00013 135 4XZ -0.00016 -0.00052 -0.00012 0.00062 0.00011 136 4YZ 0.00031 -0.00033 0.00008 0.00002 0.00031 137 17 H 1S -0.00287 0.00115 -0.00002 0.00707 -0.00220 138 2S -0.00199 -0.00220 -0.00147 0.00574 -0.00327 139 18 H 1S -0.00242 0.00811 -0.00106 -0.00401 -0.00144 140 2S -0.00166 0.00535 -0.00102 -0.00503 -0.00280 141 19 O 1S -0.00013 -0.00024 0.00001 -0.00001 -0.00001 142 2S 0.00025 0.00047 -0.00007 -0.00013 -0.00003 143 2PX -0.00074 -0.00252 0.00087 -0.00149 -0.00036 144 2PY 0.00051 -0.00016 0.00024 0.00050 0.00001 145 2PZ 0.00126 0.00186 -0.00054 0.00179 0.00037 146 3S 0.00029 0.00151 0.00019 0.00050 0.00001 147 3PX -0.00057 -0.00228 0.00059 -0.00134 -0.00031 148 3PY 0.00046 -0.00020 0.00018 0.00030 -0.00001 149 3PZ 0.00101 0.00155 -0.00056 0.00155 0.00033 150 4XX -0.00002 -0.00012 0.00002 -0.00009 0.00000 151 4YY -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 152 4ZZ -0.00001 0.00003 -0.00002 0.00003 0.00001 153 4XY 0.00005 0.00008 -0.00001 0.00007 0.00001 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 156 20 O 1S 0.00017 0.00016 0.00005 -0.00011 0.00000 157 2S -0.00051 -0.00055 -0.00017 0.00025 0.00013 158 2PX 0.00016 0.00088 0.00094 0.00017 -0.00009 159 2PY 0.00000 0.00000 -0.00031 0.00046 -0.00005 160 2PZ 0.00057 0.00045 0.00014 -0.00175 0.00007 161 3S 0.00011 0.00027 -0.00047 0.00070 -0.00070 162 3PX -0.00020 0.00035 0.00083 -0.00011 0.00009 163 3PY 0.00005 0.00008 -0.00030 0.00019 -0.00017 164 3PZ 0.00055 0.00015 -0.00014 -0.00076 0.00036 165 4XX -0.00011 -0.00007 0.00008 -0.00020 0.00001 166 4YY 0.00002 -0.00005 -0.00002 0.00001 0.00004 167 4ZZ -0.00003 -0.00002 -0.00004 0.00007 0.00006 168 4XY -0.00001 0.00005 0.00003 -0.00002 0.00002 169 4XZ -0.00003 0.00000 -0.00003 -0.00005 0.00000 170 4YZ -0.00004 0.00000 0.00003 -0.00017 0.00002 171 21 C 1S 0.00013 0.00003 -0.00003 0.00016 -0.00007 172 2S -0.00018 0.00009 -0.00003 -0.00059 0.00011 173 2PX 0.00006 -0.00010 0.00012 0.00040 -0.00005 174 2PY -0.00002 -0.00026 -0.00017 0.00029 -0.00002 175 2PZ 0.00037 0.00014 -0.00013 0.00018 0.00016 176 3S -0.00020 -0.00002 0.00016 -0.00112 0.00013 177 3PX -0.00012 0.00010 0.00009 0.00002 -0.00009 178 3PY 0.00008 -0.00009 -0.00006 0.00014 0.00004 179 3PZ 0.00041 0.00051 -0.00026 0.00024 0.00028 180 4XX 0.00002 0.00004 -0.00004 0.00007 0.00002 181 4YY 0.00002 0.00002 0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 0.00001 0.00000 -0.00001 183 4XY -0.00002 -0.00010 0.00001 -0.00004 -0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 185 4YZ 0.00002 0.00009 0.00000 0.00009 0.00001 186 22 H 1S -0.00012 -0.00023 0.00000 -0.00017 -0.00002 187 2S -0.00042 -0.00084 0.00028 -0.00005 -0.00029 188 23 H 1S 0.00009 0.00020 -0.00012 0.00031 0.00004 189 2S 0.00042 0.00041 -0.00035 0.00087 0.00012 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX 0.00315 -0.00483 0.35439 34 2PY -0.00191 -0.00376 0.02302 0.41151 35 2PZ 0.00214 0.00093 0.04001 -0.00391 0.38399 36 3S -0.19781 0.29070 0.01225 0.00351 -0.02807 37 3PX -0.00758 0.01604 0.19637 -0.01982 -0.03217 38 3PY 0.00758 0.00820 0.00467 0.13002 0.01757 39 3PZ 0.00298 -0.00462 -0.04853 0.01429 0.17020 40 4XX -0.01132 -0.01296 -0.00889 -0.00494 -0.00137 41 4YY -0.01838 0.00158 0.00429 0.02195 -0.00252 42 4ZZ -0.01398 -0.00730 0.00781 -0.01079 0.00470 43 4XY -0.00162 0.00345 -0.00761 0.00005 -0.00415 44 4XZ -0.00249 0.00560 -0.00453 -0.00528 -0.00116 45 4YZ 0.00081 -0.00153 -0.00335 -0.00229 -0.01081 46 4 C 1S 0.01788 -0.03384 0.05515 0.03904 0.04364 47 2S -0.03602 0.06176 -0.11750 -0.07544 -0.08981 48 2PX -0.05992 0.12167 0.00705 -0.13784 -0.21177 49 2PY -0.03620 0.07533 -0.13524 -0.05069 -0.08010 50 2PZ -0.04301 0.08348 -0.24261 -0.06401 -0.01514 51 3S 0.01167 0.01681 -0.04583 -0.10480 -0.05017 52 3PX -0.00739 0.03363 0.07526 -0.06144 -0.09000 53 3PY -0.00604 0.00949 -0.09235 0.00969 -0.03204 54 3PZ 0.00475 0.00613 -0.09989 -0.00561 0.03878 55 4XX -0.00161 0.00278 0.00836 -0.00424 -0.00521 56 4YY 0.00118 -0.00344 0.00220 0.01331 0.00246 57 4ZZ -0.00024 0.00008 -0.00219 -0.00190 0.01017 58 4XY -0.00373 0.00671 -0.00236 0.00163 -0.00838 59 4XZ -0.00330 0.00637 -0.00296 -0.00724 0.00074 60 4YZ -0.00332 0.00625 -0.00857 0.00162 -0.00096 61 5 H 1S -0.00753 0.01707 -0.03031 -0.01510 -0.01497 62 2S -0.01234 0.02410 -0.06563 -0.03044 -0.02984 63 6 H 1S 0.01338 -0.02791 0.03271 0.00421 0.03215 64 2S 0.01887 -0.03229 0.07741 -0.00143 0.06794 65 7 C 1S -0.00096 0.00324 0.00345 -0.00441 -0.00066 66 2S 0.00309 -0.00397 -0.00801 0.00651 0.00422 67 2PX -0.00602 0.01970 0.00550 -0.00668 -0.00167 68 2PY 0.00166 -0.00257 -0.02186 0.01611 0.01217 69 2PZ 0.00543 -0.01608 -0.01141 0.00646 0.00573 70 3S -0.00390 -0.01547 -0.01235 0.04106 -0.01991 71 3PX -0.00525 0.01582 0.01447 -0.00809 -0.01702 72 3PY -0.00344 0.00096 -0.00298 0.01500 -0.01066 73 3PZ 0.00095 -0.01385 -0.02189 0.00945 -0.00461 74 4XX -0.00015 0.00009 -0.00100 -0.00029 0.00082 75 4YY 0.00008 -0.00002 0.00029 0.00010 -0.00048 76 4ZZ -0.00011 0.00080 0.00016 -0.00085 0.00001 77 4XY 0.00037 -0.00017 -0.00560 0.00230 0.00325 78 4XZ -0.00016 0.00052 0.00162 -0.00076 -0.00149 79 4YZ -0.00043 0.00030 0.00505 -0.00154 -0.00330 80 8 H 1S -0.00217 0.00570 0.01886 -0.00820 -0.01269 81 2S -0.00428 0.00822 0.02243 -0.01240 -0.02170 82 9 C 1S -0.00195 0.00260 -0.00844 0.00428 0.00245 83 2S 0.00085 -0.01172 0.01025 -0.00287 -0.00673 84 2PX 0.00438 -0.00254 -0.10007 0.03473 0.05651 85 2PY 0.00057 -0.00518 0.02519 -0.01767 -0.00962 86 2PZ -0.00771 0.01090 0.08812 -0.02312 -0.05946 87 3S 0.01939 -0.00898 0.03369 -0.03756 0.01772 88 3PX -0.00116 0.00241 -0.06897 0.02648 0.05827 89 3PY -0.00042 -0.00593 0.01876 0.00967 -0.01997 90 3PZ 0.00289 0.00279 0.07191 -0.01844 -0.02544 91 4XX -0.00166 0.00291 0.00639 -0.00236 -0.00506 92 4YY -0.00015 -0.00072 -0.00200 0.00233 0.00114 93 4ZZ 0.00005 -0.00093 -0.00300 0.00031 0.00308 94 4XY 0.00065 -0.00175 -0.00232 -0.00081 0.00135 95 4XZ 0.00087 -0.00215 -0.00444 0.00155 0.00101 96 4YZ -0.00069 0.00189 0.00161 0.00050 -0.00103 97 10 H 1S 0.00600 -0.01492 -0.02504 0.00206 0.02148 98 2S 0.00674 -0.01323 -0.02736 0.00706 0.02822 99 11 H 1S -0.05969 0.11295 0.02942 0.26416 -0.02262 100 2S -0.01311 0.02596 0.00928 0.24494 -0.02196 101 12 H 1S -0.00252 0.00795 0.01087 -0.00924 -0.00291 102 2S -0.00361 0.01394 0.03432 -0.02541 -0.00578 103 13 C 1S 0.01252 -0.02297 -0.02143 0.02956 -0.05184 104 2S -0.02336 0.03914 0.04299 -0.05548 0.10796 105 2PX 0.01708 -0.03373 0.00050 0.02749 -0.08299 106 2PY -0.02350 0.04868 0.02058 -0.03157 0.11041 107 2PZ 0.06431 -0.13740 -0.10107 0.12208 -0.23452 108 3S 0.00258 0.02396 0.09359 -0.11182 0.08683 109 3PX 0.00270 -0.01328 -0.00003 0.01603 -0.03734 110 3PY -0.00571 0.01148 0.01359 0.00260 0.05339 111 3PZ 0.01309 -0.04402 -0.04350 0.05775 -0.11715 112 4XX 0.00197 -0.00450 -0.00736 0.00167 -0.00375 113 4YY 0.00081 -0.00222 -0.00072 0.00983 -0.00224 114 4ZZ -0.00456 0.00848 0.00573 -0.00739 0.00103 115 4XY 0.00115 -0.00204 0.00143 -0.00103 -0.00361 116 4XZ -0.00264 0.00524 -0.00785 -0.00344 0.00571 117 4YZ 0.00410 -0.00767 -0.00393 -0.00341 -0.00869 118 14 H 1S 0.00809 -0.01963 -0.02500 0.00184 -0.02345 119 2S 0.01421 -0.02688 -0.08199 0.01218 -0.02899 120 15 H 1S 0.00810 -0.02346 -0.00301 0.00515 -0.02613 121 2S 0.01255 -0.02988 0.00775 0.01032 -0.05902 122 16 C 1S -0.00202 0.00420 0.00310 -0.00914 0.00489 123 2S 0.00459 -0.00918 -0.00431 0.01813 -0.01663 124 2PX -0.00180 0.00337 0.00565 -0.00361 0.00159 125 2PY 0.01024 -0.02612 -0.00236 0.03529 -0.03068 126 2PZ -0.00336 0.01374 0.00368 -0.00754 0.02387 127 3S -0.00082 -0.01381 -0.04768 0.07650 0.00219 128 3PX 0.00044 0.00408 0.00897 -0.00860 -0.00185 129 3PY 0.00685 -0.01928 -0.00922 0.05188 -0.01857 130 3PZ 0.00016 0.00716 0.01325 -0.00332 0.01589 131 4XX -0.00043 0.00105 0.00160 -0.00085 -0.00003 132 4YY -0.00057 0.00088 0.00257 -0.00192 0.00053 133 4ZZ 0.00018 -0.00091 -0.00295 0.00150 0.00092 134 4XY 0.00034 -0.00060 0.00054 0.00070 -0.00295 135 4XZ -0.00007 0.00012 0.00227 -0.00068 -0.00232 136 4YZ 0.00151 -0.00341 -0.00257 0.00454 -0.00723 137 17 H 1S -0.00421 0.01109 0.01223 -0.01109 0.01091 138 2S -0.00628 0.01442 0.02776 -0.02015 0.01333 139 18 H 1S -0.00194 0.00810 -0.00892 -0.00400 0.02445 140 2S -0.00257 0.00829 -0.01196 -0.01247 0.03388 141 19 O 1S -0.00006 0.00124 0.00404 -0.00016 0.00063 142 2S 0.00144 -0.00357 -0.00922 0.00011 0.00160 143 2PX -0.00871 0.01382 0.06018 -0.01144 -0.01992 144 2PY 0.00185 -0.00158 -0.00860 -0.00101 0.00434 145 2PZ 0.00815 -0.00917 -0.05232 0.01312 0.02773 146 3S -0.00560 -0.00092 -0.01762 0.00057 -0.01791 147 3PX -0.00393 0.01001 0.05169 -0.01067 -0.01445 148 3PY 0.00167 -0.00082 -0.00514 -0.00137 0.00722 149 3PZ 0.00725 -0.00761 -0.04912 0.01409 0.03125 150 4XX 0.00024 -0.00022 0.00249 -0.00102 -0.00083 151 4YY 0.00041 0.00028 0.00014 0.00053 0.00077 152 4ZZ 0.00077 -0.00013 -0.00221 0.00025 0.00242 153 4XY 0.00030 -0.00069 -0.00263 0.00048 0.00036 154 4XZ 0.00009 -0.00043 -0.00078 0.00004 0.00006 155 4YZ -0.00035 0.00059 0.00104 0.00015 -0.00079 156 20 O 1S -0.00022 -0.00083 -0.00029 0.00057 -0.00038 157 2S -0.00032 0.00189 0.00260 -0.00159 -0.00241 158 2PX 0.00196 -0.01053 -0.00511 0.00636 0.00385 159 2PY -0.00012 0.00069 0.00506 -0.00592 -0.00207 160 2PZ -0.00038 0.00618 -0.01086 0.00506 0.00367 161 3S 0.00417 0.00260 -0.00467 -0.00354 0.01629 162 3PX 0.00087 -0.00950 -0.00800 0.00668 0.00037 163 3PY 0.00084 0.00063 0.00068 -0.00534 0.00212 164 3PZ -0.00100 0.00695 -0.00653 0.00313 0.00013 165 4XX 0.00013 -0.00070 -0.00054 0.00032 -0.00035 166 4YY -0.00035 0.00001 0.00039 -0.00001 -0.00100 167 4ZZ -0.00059 0.00049 0.00161 -0.00047 -0.00143 168 4XY -0.00006 -0.00032 0.00006 -0.00005 -0.00023 169 4XZ -0.00001 0.00012 0.00024 -0.00009 -0.00015 170 4YZ 0.00000 0.00005 0.00046 -0.00022 -0.00048 171 21 C 1S 0.00031 0.00016 -0.00230 0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 -0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 0.00129 0.00106 174 2PY -0.00029 0.00035 0.00362 0.00069 0.00186 175 2PZ -0.00089 0.00172 -0.00117 0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 -0.00313 -0.00050 177 3PX 0.00070 0.00067 -0.00054 -0.00011 0.00161 178 3PY 0.00010 -0.00080 -0.00120 -0.00034 0.00116 179 3PZ -0.00012 0.00145 -0.01063 0.00170 0.00866 180 4XX 0.00047 -0.00028 -0.00260 0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00260 -0.00051 -0.00089 183 4XY -0.00036 0.00075 0.00234 -0.00068 -0.00100 184 4XZ -0.00011 0.00015 0.00004 0.00017 -0.00005 185 4YZ 0.00050 -0.00078 -0.00242 0.00047 0.00097 186 22 H 1S -0.00145 0.00102 0.00985 -0.00186 -0.00338 187 2S -0.00191 0.00050 0.01930 -0.00327 -0.01360 188 23 H 1S 0.00142 -0.00087 -0.01077 0.00153 0.00282 189 2S 0.00191 -0.00083 -0.02156 0.00370 0.00565 36 37 38 39 40 36 3S 0.30063 37 3PX 0.02129 0.12487 38 3PY -0.00563 -0.00624 0.05321 39 3PZ -0.02581 -0.05271 0.01513 0.09658 40 4XX -0.01129 -0.00518 -0.00167 0.00075 0.00149 41 4YY 0.00386 0.00114 0.00652 -0.00038 -0.00052 42 4ZZ -0.00678 0.00449 -0.00330 -0.00006 0.00007 43 4XY 0.00321 -0.00319 -0.00011 -0.00028 0.00000 44 4XZ 0.00351 -0.00169 -0.00145 0.00063 -0.00001 45 4YZ -0.00060 -0.00006 -0.00162 -0.00357 0.00014 46 4 C 1S -0.00917 0.01230 0.00984 0.00436 -0.00196 47 2S 0.03347 -0.03508 -0.02573 -0.01209 0.00317 48 2PX 0.13112 0.04974 -0.05356 -0.09572 -0.01089 49 2PY 0.04998 -0.06231 -0.00538 -0.03266 0.00515 50 2PZ 0.09079 -0.12909 -0.02376 0.02877 0.00700 51 3S -0.02632 0.00784 -0.01880 -0.00661 0.00431 52 3PX 0.02878 0.06573 -0.01759 -0.05088 -0.00751 53 3PY 0.00108 -0.05178 0.00218 0.00023 0.00330 54 3PZ 0.00197 -0.06094 0.00262 0.03337 0.00592 55 4XX 0.00396 0.00568 -0.00159 -0.00484 -0.00025 56 4YY -0.00287 -0.00025 0.00408 0.00198 -0.00020 57 4ZZ -0.00161 -0.00269 0.00056 0.00448 0.00012 58 4XY 0.00854 0.00000 0.00027 -0.00454 -0.00005 59 4XZ 0.00402 -0.00055 -0.00162 0.00042 0.00004 60 4YZ 0.00762 -0.00548 0.00013 0.00162 -0.00034 61 5 H 1S 0.04153 -0.02563 -0.00659 -0.01358 0.00034 62 2S 0.04889 -0.04372 -0.01573 -0.01523 0.00109 63 6 H 1S -0.05771 0.01770 0.01040 0.00730 0.00307 64 2S -0.05898 0.03769 0.01145 0.01283 0.00157 65 7 C 1S -0.00040 0.00317 0.00096 -0.00133 -0.00050 66 2S -0.00631 -0.00581 0.00158 0.00434 0.00121 67 2PX -0.01557 0.01646 0.02125 -0.00020 -0.00642 68 2PY -0.00887 -0.01834 0.00077 0.01981 -0.00219 69 2PZ 0.00404 -0.02242 -0.01484 -0.00081 0.00551 70 3S -0.00131 -0.00672 0.00009 -0.00727 0.00314 71 3PX -0.00105 0.01960 0.01035 -0.00998 -0.00457 72 3PY -0.00791 0.00146 0.00611 0.00096 -0.00247 73 3PZ 0.00824 -0.02260 -0.01130 -0.00260 0.00448 74 4XX 0.00048 -0.00095 -0.00073 0.00042 0.00002 75 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 76 4ZZ -0.00076 0.00059 0.00107 -0.00013 -0.00011 77 4XY -0.00075 -0.00377 0.00101 0.00331 -0.00023 78 4XZ -0.00094 0.00169 0.00101 -0.00148 -0.00002 79 4YZ 0.00172 0.00388 -0.00112 -0.00305 0.00021 80 8 H 1S 0.00326 0.01990 0.00386 -0.01165 -0.00039 81 2S 0.00516 0.02250 0.00370 -0.01651 -0.00119 82 9 C 1S 0.00479 0.00167 0.00191 0.00396 -0.00149 83 2S 0.00189 -0.00231 -0.00686 -0.00722 0.00264 84 2PX -0.00880 -0.06592 0.01521 0.05403 -0.00496 85 2PY 0.00295 0.01541 -0.00271 -0.01961 0.00346 86 2PZ 0.03434 0.06242 -0.01960 -0.05024 0.00291 87 3S 0.00633 0.00808 -0.01663 -0.00658 0.00472 88 3PX -0.01131 -0.04890 0.01405 0.04815 -0.00307 89 3PY 0.00142 0.01363 -0.00005 -0.01788 0.00193 90 3PZ 0.01276 0.04702 -0.01041 -0.03220 0.00247 91 4XX 0.00712 0.00462 -0.00312 -0.00457 -0.00044 92 4YY -0.00221 -0.00123 0.00109 0.00142 0.00004 93 4ZZ -0.00431 -0.00194 0.00251 0.00257 0.00018 94 4XY 0.00026 -0.00166 -0.00187 0.00108 0.00038 95 4XZ -0.00174 -0.00304 0.00075 0.00144 0.00023 96 4YZ -0.00001 0.00253 0.00115 0.00021 -0.00043 97 10 H 1S -0.01940 -0.02450 0.00643 0.01187 0.00237 98 2S -0.02511 -0.02492 0.01126 0.01827 0.00128 99 11 H 1S 0.11235 0.00498 0.08410 -0.00405 -0.00852 100 2S 0.03320 -0.01110 0.07232 0.00217 -0.00501 101 12 H 1S 0.00543 0.01174 0.00990 -0.00326 -0.00021 102 2S 0.01443 0.02815 0.00401 -0.00904 -0.00090 103 13 C 1S -0.00158 -0.00447 0.00708 -0.00574 0.00165 104 2S 0.01520 0.01064 -0.01664 0.02430 -0.00383 105 2PX -0.03857 0.00011 0.00297 -0.01549 0.00730 106 2PY 0.03620 0.00744 -0.01298 0.05084 -0.00065 107 2PZ -0.11064 -0.03885 0.01884 -0.09077 0.00545 108 3S 0.00025 0.04851 -0.02853 -0.00063 -0.00365 109 3PX -0.01153 -0.00165 -0.00036 -0.00754 0.00317 110 3PY 0.00988 0.00133 -0.00475 0.02377 -0.00081 111 3PZ -0.02319 -0.01622 0.00275 -0.04787 0.00129 112 4XX -0.00464 -0.00411 -0.00008 0.00009 0.00055 113 4YY -0.00177 -0.00125 0.00342 -0.00014 -0.00011 114 4ZZ 0.00861 0.00455 -0.00229 -0.00148 -0.00043 115 4XY -0.00249 0.00119 -0.00060 -0.00105 0.00026 116 4XZ 0.00331 -0.00505 -0.00034 0.00512 0.00024 117 4YZ -0.00613 -0.00155 -0.00276 -0.00415 0.00030 118 14 H 1S -0.03206 -0.01668 -0.00582 0.00220 0.00458 119 2S -0.04475 -0.04620 0.00375 0.01692 0.00610 120 15 H 1S -0.01620 0.00408 -0.00731 -0.02954 -0.00244 121 2S -0.01438 0.01446 -0.00676 -0.04306 -0.00103 122 16 C 1S 0.00385 0.00368 -0.00396 0.00182 0.00030 123 2S -0.00945 -0.00480 0.00899 -0.00699 -0.00104 124 2PX 0.01291 -0.00201 -0.00014 -0.00416 0.00016 125 2PY -0.02808 -0.00942 0.01240 -0.02231 -0.00101 126 2PZ -0.00623 0.01452 0.02513 0.02494 0.00235 127 3S -0.01019 -0.04237 0.02364 0.01384 -0.00084 128 3PX 0.00770 0.00407 -0.00201 -0.00494 0.00010 129 3PY -0.01837 -0.01155 0.01565 -0.00894 -0.00038 130 3PZ -0.00340 0.01371 0.01143 0.01345 0.00079 131 4XX 0.00059 0.00185 0.00079 -0.00002 0.00012 132 4YY 0.00051 0.00138 -0.00036 -0.00117 -0.00021 133 4ZZ -0.00049 -0.00227 -0.00067 0.00161 0.00010 134 4XY -0.00113 0.00075 0.00018 -0.00084 0.00020 135 4XZ -0.00028 0.00192 -0.00021 -0.00237 -0.00014 136 4YZ -0.00211 -0.00124 0.00039 -0.00342 0.00004 137 17 H 1S 0.01101 0.00909 0.00455 0.00278 -0.00024 138 2S 0.01060 0.02205 0.00342 -0.00199 -0.00114 139 18 H 1S -0.00359 -0.00075 0.00943 0.02498 0.00137 140 2S 0.00099 -0.00617 0.00177 0.02867 0.00250 141 19 O 1S -0.00071 -0.00230 0.00275 -0.00410 0.00035 142 2S 0.00712 0.00370 -0.00818 0.00912 -0.00046 143 2PX 0.06015 0.03303 -0.03526 -0.03603 -0.00294 144 2PY -0.03805 0.01208 0.00552 0.01762 0.00032 145 2PZ -0.09379 -0.02382 0.05511 0.04421 0.00201 146 3S 0.00111 0.00863 -0.00729 0.00833 -0.00246 147 3PX 0.04693 0.02864 -0.02790 -0.02875 -0.00148 148 3PY -0.02464 0.00709 0.00345 0.01326 0.00033 149 3PZ -0.06965 -0.02554 0.04139 0.04032 0.00128 150 4XX -0.00102 0.00166 0.00027 -0.00089 0.00033 151 4YY 0.00234 -0.00115 -0.00011 -0.00071 -0.00001 152 4ZZ 0.00016 -0.00189 -0.00023 0.00145 -0.00001 153 4XY -0.00189 -0.00172 0.00110 0.00119 0.00010 154 4XZ 0.00061 -0.00060 -0.00050 0.00008 -0.00002 155 4YZ 0.00343 0.00027 -0.00176 -0.00116 -0.00021 156 20 O 1S 0.00478 0.00034 -0.00292 -0.00037 0.00005 157 2S -0.01174 0.00062 0.00710 -0.00261 0.00009 158 2PX 0.01340 -0.00598 -0.01719 0.00465 0.00284 159 2PY -0.01504 0.01029 0.00351 -0.00627 0.00057 160 2PZ -0.00940 -0.00676 0.01292 0.01134 -0.00300 161 3S -0.02205 -0.00577 0.01075 0.01418 -0.00127 162 3PX 0.00990 -0.00764 -0.01269 0.00164 0.00285 163 3PY -0.01203 0.00555 0.00296 -0.00118 0.00037 164 3PZ -0.00810 -0.00205 0.01200 0.00637 -0.00270 165 4XX -0.00027 -0.00061 -0.00014 -0.00022 0.00027 166 4YY -0.00009 0.00059 0.00005 -0.00109 0.00006 167 4ZZ 0.00112 0.00155 -0.00034 -0.00116 -0.00011 168 4XY 0.00078 0.00003 -0.00066 -0.00012 0.00012 169 4XZ -0.00042 0.00039 0.00024 -0.00009 -0.00002 170 4YZ 0.00012 0.00021 0.00012 -0.00030 0.00002 171 21 C 1S -0.00427 -0.00077 0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 -0.00097 -0.00391 0.00020 173 2PX -0.01578 -0.00103 0.00453 0.00865 0.00021 174 2PY 0.00790 -0.00267 0.00141 -0.00228 -0.00035 175 2PZ 0.01037 -0.00060 -0.00641 0.00421 -0.00101 176 3S 0.00771 0.00509 -0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 -0.00155 0.00251 -0.00030 178 3PY -0.00407 -0.00169 0.00206 0.00055 0.00023 179 3PZ -0.00685 -0.00525 0.00533 0.00993 -0.00113 180 4XX -0.00398 -0.00129 0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 -0.00301 -0.00210 -0.00004 183 4XY 0.00072 0.00172 -0.00061 -0.00133 -0.00015 184 4XZ 0.00051 -0.00014 0.00009 -0.00040 -0.00006 185 4YZ -0.00382 -0.00104 0.00135 0.00158 0.00024 186 22 H 1S 0.02159 0.00372 -0.01273 -0.00671 -0.00017 187 2S 0.03437 0.00893 -0.02261 -0.01664 0.00052 188 23 H 1S -0.01834 -0.00436 0.01006 0.00827 0.00012 189 2S -0.02970 -0.00958 0.01785 0.01473 -0.00027 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY 0.00013 -0.00035 0.00042 44 4XZ -0.00039 0.00006 0.00009 0.00069 45 4YZ -0.00011 -0.00004 0.00027 0.00008 0.00065 46 4 C 1S 0.00153 0.00017 -0.00334 -0.00415 -0.00299 47 2S -0.00338 -0.00118 0.00665 0.00766 0.00599 48 2PX -0.00154 0.00180 0.00346 0.00321 0.00806 49 2PY -0.01234 0.00099 -0.00260 0.00661 -0.00167 50 2PZ -0.00144 -0.01328 0.00806 0.00046 0.00180 51 3S -0.00597 0.00227 0.00401 0.00598 0.00437 52 3PX -0.00072 0.00471 -0.00042 0.00115 0.00323 53 3PY -0.00312 -0.00133 0.00006 0.00283 0.00034 54 3PZ -0.00082 -0.00632 0.00233 -0.00064 -0.00096 55 4XX -0.00024 0.00025 -0.00028 -0.00010 -0.00001 56 4YY 0.00096 -0.00037 0.00009 -0.00031 -0.00002 57 4ZZ -0.00047 0.00030 -0.00028 0.00010 -0.00044 58 4XY 0.00024 -0.00056 0.00027 -0.00010 0.00010 59 4XZ -0.00056 0.00018 0.00003 0.00045 -0.00005 60 4YZ 0.00029 -0.00043 0.00026 0.00003 0.00013 61 5 H 1S -0.00257 0.00002 -0.00085 0.00030 -0.00058 62 2S -0.00387 -0.00050 -0.00037 0.00117 -0.00017 63 6 H 1S -0.00534 0.00632 -0.00350 0.00387 -0.00211 64 2S -0.00515 0.00695 -0.00520 0.00176 -0.00393 65 7 C 1S -0.00011 0.00057 0.00027 0.00026 -0.00015 66 2S 0.00040 -0.00090 -0.00041 -0.00034 0.00011 67 2PX 0.00097 0.00319 0.00142 0.00302 -0.00055 68 2PY 0.00126 0.00002 -0.00056 0.00109 0.00046 69 2PZ -0.00060 -0.00255 -0.00099 -0.00228 0.00052 70 3S 0.00159 -0.00306 -0.00029 -0.00172 0.00055 71 3PX 0.00070 0.00203 0.00087 0.00155 -0.00013 72 3PY 0.00134 0.00063 0.00000 0.00055 0.00041 73 3PZ -0.00045 -0.00256 -0.00032 -0.00176 0.00045 74 4XX -0.00003 -0.00003 0.00001 -0.00002 0.00004 75 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00001 76 4ZZ 0.00000 0.00012 0.00007 0.00008 -0.00007 77 4XY 0.00013 -0.00002 0.00010 0.00023 -0.00004 78 4XZ -0.00001 0.00009 0.00005 -0.00002 0.00000 79 4YZ -0.00009 -0.00009 -0.00009 -0.00015 0.00003 80 8 H 1S -0.00023 0.00048 0.00024 0.00001 -0.00028 81 2S -0.00023 0.00102 0.00025 0.00013 -0.00010 82 9 C 1S 0.00012 -0.00031 0.00016 0.00082 -0.00007 83 2S -0.00134 -0.00051 -0.00064 -0.00233 0.00042 84 2PX 0.00229 0.00005 0.00256 0.00541 -0.00117 85 2PY -0.00230 0.00012 0.00041 -0.00262 -0.00042 86 2PZ -0.00079 -0.00138 -0.00185 -0.00200 0.00099 87 3S -0.00364 -0.00023 -0.00142 -0.00285 -0.00038 88 3PX 0.00184 -0.00015 0.00135 0.00369 -0.00132 89 3PY 0.00001 -0.00089 0.00003 -0.00203 0.00012 90 3PZ -0.00113 -0.00026 -0.00168 -0.00204 0.00000 91 4XX 0.00003 0.00011 0.00002 0.00022 0.00008 92 4YY 0.00015 -0.00007 -0.00001 -0.00004 -0.00001 93 4ZZ -0.00003 0.00003 0.00004 -0.00003 -0.00010 94 4XY -0.00013 -0.00018 -0.00002 -0.00006 -0.00001 95 4XZ -0.00003 -0.00010 0.00009 -0.00003 0.00000 96 4YZ 0.00015 0.00011 0.00003 0.00023 -0.00001 97 10 H 1S -0.00130 0.00016 0.00041 -0.00177 -0.00041 98 2S -0.00061 0.00053 0.00025 -0.00071 -0.00067 99 11 H 1S 0.01671 -0.00993 0.00155 -0.00194 -0.00169 100 2S 0.01588 -0.00874 0.00135 -0.00309 -0.00104 101 12 H 1S 0.00086 -0.00008 0.00059 -0.00023 -0.00041 102 2S 0.00150 -0.00030 0.00078 -0.00062 -0.00057 103 13 C 1S 0.00168 -0.00512 0.00133 -0.00200 0.00340 104 2S -0.00345 0.00885 -0.00249 0.00368 -0.00664 105 2PX 0.00095 -0.00570 -0.00081 0.00911 0.00319 106 2PY -0.00950 0.00773 0.00065 0.00272 0.00438 107 2PZ 0.00364 0.00068 0.00406 -0.00358 0.00854 108 3S -0.00684 0.01172 -0.00382 0.00373 -0.00655 109 3PX 0.00064 -0.00266 -0.00044 0.00421 0.00139 110 3PY -0.00362 0.00391 -0.00012 0.00107 0.00182 111 3PZ 0.00256 -0.00033 0.00239 -0.00117 0.00426 112 4XX -0.00029 0.00004 0.00017 0.00026 0.00039 113 4YY 0.00085 -0.00055 -0.00004 -0.00019 -0.00020 114 4ZZ -0.00039 0.00029 0.00001 -0.00011 0.00009 115 4XY -0.00005 -0.00009 -0.00006 0.00038 0.00013 116 4XZ -0.00016 -0.00052 0.00012 0.00062 -0.00011 117 4YZ -0.00031 0.00033 0.00008 -0.00002 0.00031 118 14 H 1S -0.00287 0.00116 0.00001 0.00707 0.00220 119 2S -0.00199 -0.00220 0.00147 0.00575 0.00328 120 15 H 1S -0.00242 0.00811 0.00106 -0.00401 0.00144 121 2S -0.00166 0.00535 0.00102 -0.00503 0.00280 122 16 C 1S -0.00148 0.00048 0.00034 0.00008 0.00110 123 2S 0.00319 -0.00116 -0.00074 -0.00025 -0.00199 124 2PX -0.00054 0.00019 -0.00001 -0.00082 0.00032 125 2PY 0.00818 -0.00393 -0.00173 -0.00099 -0.00724 126 2PZ -0.00101 0.00006 0.00056 -0.00056 0.00107 127 3S 0.00541 -0.00338 -0.00077 -0.00033 -0.00250 128 3PX -0.00059 0.00022 -0.00018 -0.00058 0.00018 129 3PY 0.00566 -0.00313 -0.00045 -0.00110 -0.00317 130 3PZ 0.00002 -0.00023 0.00014 -0.00060 0.00055 131 4XX -0.00023 0.00006 0.00006 -0.00005 0.00021 132 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 133 4ZZ -0.00009 -0.00005 0.00001 0.00003 0.00021 134 4XY 0.00003 -0.00017 -0.00002 0.00028 0.00007 135 4XZ -0.00003 0.00008 0.00002 0.00001 -0.00004 136 4YZ 0.00020 -0.00002 0.00012 -0.00009 0.00018 137 17 H 1S -0.00155 0.00123 0.00019 -0.00082 0.00098 138 2S -0.00210 0.00239 0.00041 -0.00093 0.00075 139 18 H 1S -0.00100 -0.00013 0.00010 0.00069 0.00105 140 2S -0.00204 -0.00038 -0.00006 0.00099 0.00117 141 19 O 1S 0.00017 0.00016 -0.00005 -0.00011 0.00000 142 2S -0.00051 -0.00055 0.00017 0.00025 -0.00013 143 2PX 0.00016 0.00088 -0.00094 0.00017 0.00009 144 2PY 0.00000 0.00000 -0.00031 -0.00046 -0.00005 145 2PZ 0.00057 0.00045 -0.00014 -0.00175 -0.00007 146 3S 0.00010 0.00027 0.00047 0.00071 0.00070 147 3PX -0.00019 0.00035 -0.00083 -0.00011 -0.00009 148 3PY -0.00005 -0.00008 -0.00030 -0.00019 -0.00017 149 3PZ 0.00055 0.00015 0.00014 -0.00076 -0.00036 150 4XX -0.00011 -0.00007 -0.00008 -0.00020 -0.00001 151 4YY 0.00002 -0.00005 0.00002 0.00001 -0.00004 152 4ZZ -0.00003 -0.00002 0.00004 0.00007 -0.00006 153 4XY 0.00001 -0.00005 0.00003 0.00002 0.00002 154 4XZ -0.00003 0.00000 0.00003 -0.00005 0.00000 155 4YZ 0.00004 0.00000 0.00003 0.00017 0.00002 156 20 O 1S -0.00013 -0.00024 -0.00001 -0.00001 0.00001 157 2S 0.00025 0.00047 0.00007 -0.00013 0.00003 158 2PX -0.00074 -0.00252 -0.00087 -0.00149 0.00036 159 2PY -0.00051 0.00016 0.00024 -0.00050 0.00001 160 2PZ 0.00126 0.00186 0.00054 0.00179 -0.00037 161 3S 0.00029 0.00151 -0.00019 0.00050 -0.00001 162 3PX -0.00057 -0.00228 -0.00059 -0.00134 0.00031 163 3PY -0.00046 0.00020 0.00018 -0.00030 -0.00001 164 3PZ 0.00102 0.00155 0.00056 0.00155 -0.00033 165 4XX -0.00002 -0.00012 -0.00002 -0.00009 0.00000 166 4YY -0.00002 -0.00004 0.00003 -0.00004 0.00001 167 4ZZ -0.00001 0.00003 0.00002 0.00003 -0.00001 168 4XY -0.00005 -0.00008 -0.00001 -0.00007 0.00001 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00004 0.00001 -0.00002 -0.00002 171 21 C 1S 0.00013 0.00003 0.00003 0.00016 0.00007 172 2S -0.00018 0.00009 0.00003 -0.00059 -0.00011 173 2PX 0.00006 -0.00010 -0.00012 0.00040 0.00005 174 2PY 0.00002 0.00026 -0.00017 -0.00029 -0.00002 175 2PZ 0.00037 0.00014 0.00013 0.00018 -0.00016 176 3S -0.00020 -0.00002 -0.00016 -0.00113 -0.00013 177 3PX -0.00012 0.00010 -0.00009 0.00002 0.00009 178 3PY -0.00008 0.00009 -0.00006 -0.00014 0.00004 179 3PZ 0.00041 0.00050 0.00026 0.00024 -0.00028 180 4XX 0.00002 0.00004 0.00004 0.00007 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 -0.00001 0.00000 0.00001 183 4XY 0.00002 0.00010 0.00001 0.00004 -0.00001 184 4XZ 0.00002 0.00001 0.00002 0.00002 0.00000 185 4YZ -0.00002 -0.00009 0.00000 -0.00009 0.00001 186 22 H 1S -0.00012 -0.00023 0.00000 -0.00017 0.00002 187 2S -0.00042 -0.00084 -0.00028 -0.00005 0.00029 188 23 H 1S 0.00009 0.00020 0.00012 0.00031 -0.00004 189 2S 0.00042 0.00041 0.00035 0.00087 -0.00012 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.06213 0.32496 48 2PX 0.00133 0.00226 0.36897 49 2PY -0.00053 -0.00162 -0.00011 0.41335 50 2PZ -0.00083 0.00777 0.03332 0.00266 0.39023 51 3S -0.16067 0.24765 -0.01951 -0.01122 -0.02947 52 3PX 0.00664 -0.02275 0.18140 -0.01273 -0.07523 53 3PY -0.00378 0.01622 -0.01321 0.13842 0.02579 54 3PZ 0.00494 -0.01459 -0.05969 0.00573 0.16793 55 4XX -0.01431 -0.00947 0.00801 0.00593 -0.00344 56 4YY -0.01700 -0.00308 -0.00428 -0.01307 -0.00040 57 4ZZ -0.01612 -0.00535 -0.00689 0.01026 -0.00256 58 4XY 0.00088 -0.00123 0.00498 0.00024 0.01075 59 4XZ -0.00455 0.00944 -0.00068 0.00920 -0.00219 60 4YZ 0.00203 -0.00343 0.00949 -0.00196 0.01031 61 5 H 1S 0.01228 -0.02562 0.01876 0.04294 0.01319 62 2S 0.01464 -0.02568 0.03389 0.08633 0.03938 63 6 H 1S -0.06016 0.11224 -0.13264 0.13079 -0.18747 64 2S -0.01303 0.02496 -0.12150 0.11787 -0.18085 65 7 C 1S -0.00069 0.00137 0.01089 -0.00262 -0.00738 66 2S 0.00058 -0.00173 -0.02273 0.00401 0.01701 67 2PX -0.00297 0.00820 0.07781 -0.01577 -0.05630 68 2PY 0.00009 0.00136 0.01163 -0.00430 -0.01177 69 2PZ 0.00128 -0.00390 -0.05907 0.01022 0.04329 70 3S 0.00390 -0.00677 -0.05254 0.01290 0.03693 71 3PX -0.00129 0.00638 0.05986 -0.01205 -0.04005 72 3PY 0.00151 -0.00182 0.02888 -0.00199 -0.02421 73 3PZ 0.00188 -0.00093 -0.04678 0.01428 0.04464 74 4XX -0.00022 0.00029 0.00077 -0.00019 0.00000 75 4YY -0.00006 0.00020 -0.00040 -0.00036 0.00041 76 4ZZ -0.00029 0.00039 0.00168 -0.00028 -0.00081 77 4XY -0.00007 0.00073 0.00112 -0.00003 0.00003 78 4XZ -0.00015 0.00017 0.00113 -0.00034 -0.00070 79 4YZ 0.00021 -0.00063 -0.00166 0.00047 0.00061 80 8 H 1S 0.00040 -0.00107 0.00591 0.00079 -0.00432 81 2S 0.00059 -0.00059 0.02536 0.00061 -0.01693 82 9 C 1S -0.00178 0.00269 0.00919 -0.00007 -0.00379 83 2S 0.00265 -0.00452 -0.02100 -0.00007 0.01060 84 2PX -0.00503 0.01912 0.03137 -0.00231 -0.00562 85 2PY 0.00170 -0.00504 -0.01828 0.00155 0.01159 86 2PZ 0.00224 -0.00609 -0.00582 0.00214 -0.00873 87 3S 0.00362 -0.01131 -0.05397 -0.00008 0.02765 88 3PX -0.00660 0.01009 0.00586 -0.00333 0.00106 89 3PY 0.00256 -0.00679 -0.01974 -0.00115 0.01112 90 3PZ 0.00154 -0.01149 -0.02472 0.00222 -0.00967 91 4XX -0.00079 0.00083 0.00598 -0.00039 -0.00412 92 4YY -0.00013 -0.00023 -0.00213 -0.00021 0.00109 93 4ZZ -0.00029 0.00012 -0.00135 -0.00021 0.00082 94 4XY -0.00016 0.00026 -0.00434 0.00101 0.00386 95 4XZ -0.00048 0.00093 -0.00196 0.00047 0.00187 96 4YZ -0.00029 0.00044 0.00517 -0.00091 -0.00430 97 10 H 1S 0.00083 -0.00296 -0.02683 0.00212 0.02058 98 2S 0.00005 -0.00132 -0.01968 0.00411 0.00495 99 11 H 1S 0.01211 -0.02454 -0.02455 -0.03575 -0.01201 100 2S 0.01361 -0.02472 -0.04781 -0.07142 -0.01046 101 12 H 1S -0.00849 0.01865 0.00145 -0.03521 0.00130 102 2S -0.01195 0.02528 0.01054 -0.06878 0.00305 103 13 C 1S -0.00300 0.00562 0.00514 0.00155 0.01145 104 2S 0.00650 -0.01505 -0.01444 -0.00591 -0.02805 105 2PX -0.00839 0.02187 -0.00068 0.01087 0.03290 106 2PY 0.00131 -0.00319 -0.00229 0.00421 -0.00689 107 2PZ -0.01208 0.03132 0.04903 0.00702 0.02307 108 3S 0.00759 -0.01647 0.00175 0.01090 -0.07810 109 3PX -0.00454 0.00903 -0.00129 0.00744 0.01496 110 3PY 0.00411 -0.00873 -0.00735 0.00451 -0.02097 111 3PZ -0.00802 0.01863 0.04076 -0.00838 0.02260 112 4XX -0.00114 0.00235 -0.00086 0.00219 0.00526 113 4YY 0.00068 -0.00152 -0.00310 -0.00171 -0.00200 114 4ZZ -0.00030 0.00016 0.00630 0.00095 -0.00133 115 4XY -0.00024 0.00073 0.00134 -0.00013 -0.00012 116 4XZ -0.00130 0.00293 -0.00156 0.00304 0.00928 117 4YZ -0.00054 0.00141 0.00384 0.00173 0.00056 118 14 H 1S -0.00759 0.01927 0.00234 0.01532 0.03244 119 2S -0.01116 0.02904 -0.00204 0.02105 0.07097 120 15 H 1S 0.00158 -0.00347 0.02933 -0.00309 -0.02866 121 2S 0.00142 -0.00405 0.02929 0.00013 -0.02535 122 16 C 1S -0.00267 0.00503 0.00128 -0.00375 0.00577 123 2S 0.00479 -0.00883 0.00214 0.00681 -0.01508 124 2PX -0.00207 0.00444 -0.00674 -0.00763 0.00881 125 2PY 0.00390 -0.00856 -0.02849 -0.01160 -0.00380 126 2PZ -0.00786 0.01255 -0.01133 -0.02367 0.02037 127 3S 0.01324 -0.02298 -0.02357 0.03019 -0.00944 128 3PX -0.00106 0.00172 -0.00051 -0.00183 0.00167 129 3PY 0.00348 -0.00738 -0.02760 -0.00891 0.00192 130 3PZ -0.00485 0.00736 -0.00616 -0.02432 0.00454 131 4XX -0.00029 0.00034 -0.00037 0.00022 0.00077 132 4YY -0.00010 0.00024 0.00060 -0.00192 -0.00177 133 4ZZ 0.00024 -0.00041 0.00010 0.00197 0.00059 134 4XY -0.00007 0.00035 0.00023 0.00100 0.00059 135 4XZ 0.00019 -0.00044 0.00102 0.00088 -0.00064 136 4YZ -0.00020 0.00082 0.00128 0.00015 0.00008 137 17 H 1S -0.00059 0.00017 0.00194 -0.00229 -0.00061 138 2S -0.00092 -0.00024 0.00535 -0.00699 -0.00763 139 18 H 1S -0.00137 0.00184 -0.00285 0.00018 0.00657 140 2S -0.00228 0.00336 -0.01502 0.00379 0.01956 141 19 O 1S 0.00025 -0.00140 -0.00322 -0.00047 0.00086 142 2S -0.00129 0.00318 0.00264 0.00153 0.00027 143 2PX 0.00317 -0.01246 -0.00852 -0.00185 -0.00690 144 2PY -0.00082 -0.00223 -0.00005 0.00070 0.00067 145 2PZ -0.00062 0.00105 0.00173 -0.00194 0.00447 146 3S 0.00114 0.00790 0.03874 0.00181 -0.01429 147 3PX 0.00189 -0.01051 -0.01370 -0.00021 -0.00372 148 3PY -0.00093 -0.00179 -0.00430 0.00012 0.00182 149 3PZ -0.00173 0.00208 -0.00205 -0.00177 0.00526 150 4XX -0.00008 -0.00055 -0.00230 0.00019 0.00099 151 4YY -0.00033 -0.00005 -0.00142 0.00003 0.00070 152 4ZZ -0.00035 0.00000 -0.00131 0.00040 0.00115 153 4XY -0.00003 0.00064 0.00059 0.00017 0.00032 154 4XZ 0.00017 0.00006 0.00018 0.00001 0.00009 155 4YZ 0.00007 0.00021 0.00132 -0.00016 -0.00089 156 20 O 1S 0.00003 0.00038 -0.00238 0.00041 0.00198 157 2S 0.00010 -0.00105 0.00425 -0.00032 -0.00298 158 2PX 0.00146 -0.00392 -0.04303 0.00710 0.03015 159 2PY -0.00082 -0.00067 -0.00103 -0.00082 0.00201 160 2PZ -0.00083 0.00297 0.03260 -0.00412 -0.02206 161 3S -0.00062 -0.00216 0.01710 -0.00387 -0.01805 162 3PX 0.00134 -0.00261 -0.03878 0.00824 0.03033 163 3PY -0.00076 -0.00013 -0.00032 -0.00031 0.00157 164 3PZ -0.00103 0.00346 0.03012 -0.00421 -0.01983 165 4XX 0.00009 -0.00010 -0.00275 0.00069 0.00236 166 4YY 0.00004 0.00005 -0.00045 0.00012 0.00073 167 4ZZ 0.00015 -0.00011 0.00128 0.00009 -0.00096 168 4XY 0.00003 -0.00009 -0.00141 0.00026 0.00123 169 4XZ 0.00002 -0.00004 0.00042 -0.00002 -0.00035 170 4YZ 0.00002 -0.00009 0.00003 0.00013 -0.00002 171 21 C 1S -0.00034 0.00050 0.00186 0.00057 -0.00048 172 2S 0.00067 -0.00179 -0.00525 -0.00021 0.00168 173 2PX -0.00090 0.00227 0.00497 0.00063 -0.00143 174 2PY 0.00109 -0.00156 -0.00104 -0.00156 -0.00200 175 2PZ 0.00032 0.00003 0.00697 -0.00135 -0.00801 176 3S 0.00165 -0.00332 -0.01102 -0.00436 0.00234 177 3PX 0.00030 -0.00055 0.00236 0.00139 -0.00356 178 3PY 0.00028 -0.00057 -0.00142 -0.00024 0.00167 179 3PZ -0.00027 0.00123 0.01152 -0.00190 -0.00960 180 4XX -0.00023 0.00067 0.00161 0.00012 -0.00048 181 4YY 0.00009 -0.00031 -0.00023 -0.00001 0.00004 182 4ZZ 0.00007 -0.00029 -0.00126 0.00012 0.00031 183 4XY 0.00002 -0.00031 0.00120 -0.00028 -0.00135 184 4XZ -0.00003 0.00015 0.00061 -0.00025 -0.00047 185 4YZ -0.00011 0.00011 -0.00132 0.00029 0.00148 186 22 H 1S 0.00063 -0.00138 -0.00488 0.00007 0.00086 187 2S 0.00066 -0.00226 -0.01326 0.00431 0.00874 188 23 H 1S -0.00094 0.00273 0.00763 -0.00022 -0.00253 189 2S -0.00200 0.00547 0.01683 -0.00112 -0.00555 51 52 53 54 55 51 3S 0.25010 52 3PX -0.00529 0.11999 53 3PY -0.00772 -0.02131 0.06237 54 3PZ -0.01273 -0.06578 0.01396 0.09330 55 4XX -0.00562 0.00526 -0.00006 -0.00248 0.00092 56 4YY -0.00311 -0.00157 -0.00297 0.00079 -0.00023 57 4ZZ -0.00246 -0.00263 0.00301 0.00047 0.00022 58 4XY -0.00261 -0.00016 -0.00037 0.00330 0.00019 59 4XZ 0.00814 -0.00040 0.00261 -0.00111 -0.00007 60 4YZ -0.00706 0.00159 0.00072 0.00212 -0.00003 61 5 H 1S -0.06039 -0.00249 0.01989 -0.00279 0.00081 62 2S -0.06761 -0.00572 0.03824 0.00226 0.00160 63 6 H 1S 0.11509 -0.03241 0.03912 -0.05971 -0.00192 64 2S 0.05423 -0.01788 0.02559 -0.05144 0.00069 65 7 C 1S 0.00207 0.00807 -0.00240 -0.00513 -0.00017 66 2S 0.00404 -0.01433 0.00315 0.01321 0.00011 67 2PX 0.03492 0.07600 -0.02114 -0.03845 -0.00104 68 2PY 0.00094 0.01106 0.00159 -0.01329 -0.00105 69 2PZ -0.02184 -0.05769 0.01045 0.03310 0.00011 70 3S -0.01673 -0.04058 0.01633 0.02602 0.00024 71 3PX 0.01874 0.05288 -0.01493 -0.03147 0.00003 72 3PY -0.00029 0.02556 0.00054 -0.01794 -0.00019 73 3PZ -0.02371 -0.04985 0.01447 0.02776 -0.00002 74 4XX -0.00099 -0.00035 0.00038 0.00045 -0.00005 75 4YY -0.00034 -0.00066 -0.00015 -0.00027 0.00002 76 4ZZ 0.00145 0.00195 -0.00056 -0.00077 -0.00002 77 4XY -0.00062 0.00072 0.00100 -0.00074 -0.00027 78 4XZ 0.00230 0.00173 -0.00120 0.00001 0.00005 79 4YZ -0.00015 -0.00124 -0.00023 0.00098 0.00026 80 8 H 1S 0.00813 0.00940 -0.00345 -0.00179 0.00094 81 2S 0.00618 0.02183 -0.00528 -0.01227 0.00117 82 9 C 1S 0.00660 0.00950 0.00149 -0.00354 -0.00071 83 2S -0.01527 -0.02241 -0.00030 0.00661 0.00088 84 2PX -0.01132 0.02167 0.01371 -0.02091 -0.00527 85 2PY -0.00913 -0.01859 -0.00229 0.01558 0.00107 86 2PZ -0.00465 -0.01003 -0.00720 0.00056 0.00439 87 3S -0.00268 -0.04286 -0.01053 0.02490 0.00169 88 3PX -0.00189 0.00790 0.00921 -0.00564 -0.00394 89 3PY -0.00725 -0.01495 -0.00065 0.01187 0.00084 90 3PZ 0.00410 -0.01274 -0.00995 0.00643 0.00308 91 4XX -0.00147 0.00315 -0.00123 -0.00385 0.00026 92 4YY 0.00113 -0.00075 0.00027 0.00119 -0.00010 93 4ZZ 0.00123 -0.00017 0.00052 0.00131 -0.00016 94 4XY -0.00143 -0.00423 0.00158 0.00243 -0.00005 95 4XZ -0.00108 -0.00206 0.00124 0.00098 -0.00017 96 4YZ 0.00187 0.00492 -0.00049 -0.00297 0.00001 97 10 H 1S -0.00649 -0.02163 0.00339 0.01690 -0.00102 98 2S -0.00200 -0.01156 0.00512 0.00921 -0.00140 99 11 H 1S -0.06200 -0.01712 -0.00229 -0.00667 -0.00145 100 2S -0.05922 -0.02896 -0.00593 -0.00120 -0.00308 101 12 H 1S 0.05609 0.00088 -0.03258 -0.00069 -0.00029 102 2S 0.06422 0.00664 -0.04800 -0.00210 -0.00007 103 13 C 1S 0.00523 0.00086 0.00403 0.00806 -0.00046 104 2S -0.00899 0.00033 -0.00849 -0.01522 0.00036 105 2PX 0.02770 -0.00835 0.02936 0.02850 -0.00027 106 2PY 0.00917 0.00778 0.00647 -0.00236 0.00009 107 2PZ 0.00220 0.01028 0.03196 -0.00730 -0.00133 108 3S 0.01674 0.02532 -0.02144 -0.03851 0.00276 109 3PX 0.00631 -0.00640 0.01540 0.01190 -0.00006 110 3PY -0.01091 0.00284 0.00708 -0.00932 -0.00007 111 3PZ -0.00610 0.00785 0.01123 -0.00484 -0.00042 112 4XX 0.00156 -0.00185 0.00296 0.00260 -0.00019 113 4YY -0.00276 -0.00146 0.00003 -0.00033 -0.00015 114 4ZZ 0.00089 0.00367 -0.00188 -0.00192 0.00036 115 4XY 0.00124 0.00085 0.00104 0.00037 0.00004 116 4XZ 0.00203 -0.00284 0.00235 0.00493 -0.00027 117 4YZ -0.00073 0.00128 0.00183 -0.00127 0.00005 118 14 H 1S 0.01770 -0.00667 0.02873 0.01867 -0.00089 119 2S 0.02303 -0.01667 0.03781 0.03879 -0.00252 120 15 H 1S -0.01230 0.01935 -0.00436 -0.03019 0.00081 121 2S -0.01121 0.01788 -0.00456 -0.02564 0.00164 122 16 C 1S 0.01091 0.00010 -0.00349 0.00343 0.00000 123 2S -0.02105 0.00217 0.00597 -0.00989 0.00002 124 2PX 0.01314 -0.00580 -0.01727 0.00099 0.00032 125 2PY -0.01907 -0.01994 -0.00707 0.00331 -0.00082 126 2PZ 0.07871 0.00221 -0.02449 0.03397 -0.00066 127 3S -0.06109 -0.01894 0.02946 -0.00434 -0.00151 128 3PX 0.00821 -0.00075 -0.00912 -0.00002 0.00052 129 3PY -0.01691 -0.01748 -0.00054 0.00540 -0.00108 130 3PZ 0.04098 0.00210 -0.01699 0.01557 -0.00033 131 4XX 0.00343 0.00067 -0.00109 0.00115 0.00006 132 4YY 0.00111 0.00062 -0.00183 -0.00139 0.00004 133 4ZZ -0.00283 -0.00075 0.00254 0.00033 -0.00006 134 4XY 0.00078 0.00013 0.00123 0.00081 0.00002 135 4XZ -0.00001 0.00164 -0.00060 -0.00082 0.00009 136 4YZ -0.00127 -0.00001 0.00086 -0.00131 -0.00003 137 17 H 1S 0.01950 0.00705 -0.01408 0.00038 0.00055 138 2S 0.02803 0.01618 -0.02155 -0.00398 0.00080 139 18 H 1S 0.02055 0.00050 0.00488 0.01533 -0.00054 140 2S 0.01847 -0.01192 0.00768 0.02316 -0.00055 141 19 O 1S 0.00079 -0.00142 -0.00426 0.00192 0.00007 142 2S -0.00745 -0.00210 0.00989 -0.00330 -0.00017 143 2PX -0.01267 -0.00817 -0.01627 -0.00864 0.00236 144 2PY 0.03843 0.01578 0.00470 0.01122 -0.00047 145 2PZ 0.04573 0.02055 0.00925 0.01854 -0.00184 146 3S 0.00170 0.02453 0.01277 -0.01834 -0.00011 147 3PX -0.01068 -0.01123 -0.01246 -0.00388 0.00200 148 3PY 0.02535 0.00766 0.00281 0.00921 -0.00036 149 3PZ 0.03139 0.01284 0.00864 0.01390 -0.00202 150 4XX 0.00069 -0.00147 -0.00013 0.00156 0.00013 151 4YY -0.00216 -0.00173 -0.00044 0.00007 0.00000 152 4ZZ -0.00044 -0.00103 0.00032 0.00067 -0.00012 153 4XY -0.00004 0.00020 0.00066 0.00002 -0.00009 154 4XZ -0.00101 -0.00032 0.00012 -0.00034 -0.00002 155 4YZ -0.00164 0.00030 -0.00037 -0.00151 0.00002 156 20 O 1S -0.00543 -0.00314 0.00232 0.00044 0.00000 157 2S 0.01365 0.00674 -0.00621 0.00084 0.00009 158 2PX -0.02272 -0.04386 0.01549 0.02318 0.00031 159 2PY 0.01674 0.00766 -0.00397 0.01235 -0.00001 160 2PZ 0.01046 0.03159 -0.00332 -0.02613 -0.00068 161 3S 0.01897 0.01954 -0.00641 -0.00831 -0.00044 162 3PX -0.01853 -0.03921 0.01308 0.02231 0.00021 163 3PY 0.01304 0.00582 -0.00226 0.00876 -0.00012 164 3PZ 0.01212 0.02959 -0.00470 -0.02175 -0.00053 165 4XX -0.00048 -0.00241 0.00063 0.00160 0.00002 166 4YY 0.00033 -0.00017 -0.00018 0.00088 0.00002 167 4ZZ -0.00012 0.00105 -0.00029 -0.00081 0.00007 168 4XY -0.00099 -0.00170 0.00061 0.00083 0.00003 169 4XZ 0.00059 0.00058 -0.00016 -0.00001 0.00001 170 4YZ -0.00005 0.00005 -0.00005 -0.00032 0.00003 171 21 C 1S 0.00279 0.00243 0.00033 -0.00011 -0.00014 172 2S -0.00557 -0.00496 -0.00172 0.00179 0.00027 173 2PX 0.01185 0.00676 0.00378 -0.00028 -0.00038 174 2PY -0.00972 -0.00404 -0.00215 -0.00347 0.00025 175 2PZ -0.00518 0.00459 -0.00088 -0.00843 -0.00017 176 3S -0.00761 -0.00954 -0.00351 0.00353 0.00052 177 3PX 0.00088 0.00233 0.00135 -0.00239 0.00000 178 3PY 0.00171 -0.00068 -0.00043 0.00243 -0.00004 179 3PZ 0.00308 0.01175 -0.00035 -0.00791 -0.00057 180 4XX 0.00206 0.00194 0.00033 -0.00015 -0.00011 181 4YY 0.00078 0.00019 0.00022 0.00015 0.00000 182 4ZZ -0.00281 -0.00202 -0.00041 -0.00013 0.00010 183 4XY 0.00118 0.00160 -0.00109 -0.00084 0.00006 184 4XZ -0.00047 0.00030 -0.00028 -0.00039 -0.00001 185 4YZ 0.00189 -0.00040 0.00074 0.00206 -0.00009 186 22 H 1S -0.01207 -0.00795 -0.00186 -0.00143 0.00039 187 2S -0.01738 -0.01862 -0.00055 0.00369 0.00096 188 23 H 1S 0.01090 0.00930 0.00200 -0.00084 -0.00050 189 2S 0.01797 0.01862 0.00257 -0.00354 -0.00101 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00019 0.00089 58 4XY 0.00000 -0.00032 0.00095 59 4XZ -0.00048 0.00026 -0.00017 0.00067 60 4YZ 0.00014 -0.00011 0.00042 -0.00028 0.00117 61 5 H 1S 0.00186 0.00080 0.00512 -0.00002 0.00716 62 2S -0.00151 0.00192 0.00529 0.00049 0.00782 63 6 H 1S -0.00407 0.00550 -0.00785 0.00827 -0.01087 64 2S -0.00362 0.00647 -0.00774 0.00608 -0.01062 65 7 C 1S -0.00007 -0.00009 -0.00015 0.00014 0.00012 66 2S 0.00011 0.00012 0.00040 -0.00022 -0.00031 67 2PX 0.00086 0.00078 -0.00032 0.00094 0.00042 68 2PY 0.00089 0.00044 -0.00083 -0.00027 0.00109 69 2PZ -0.00024 -0.00055 -0.00062 -0.00048 0.00030 70 3S 0.00068 -0.00088 0.00199 -0.00100 -0.00082 71 3PX 0.00029 0.00002 0.00069 0.00051 -0.00006 72 3PY 0.00078 -0.00009 -0.00034 -0.00015 0.00064 73 3PZ -0.00031 -0.00039 0.00057 -0.00056 0.00063 74 4XX 0.00003 -0.00002 -0.00023 0.00002 0.00018 75 4YY 0.00000 -0.00001 0.00009 -0.00003 -0.00004 76 4ZZ -0.00001 0.00004 0.00008 0.00004 -0.00003 77 4XY 0.00012 0.00015 -0.00017 0.00000 0.00028 78 4XZ -0.00001 -0.00003 0.00010 0.00003 -0.00011 79 4YZ -0.00010 -0.00014 0.00022 0.00001 -0.00028 80 8 H 1S -0.00043 -0.00018 0.00129 0.00016 -0.00121 81 2S -0.00052 -0.00024 0.00125 0.00024 -0.00070 82 9 C 1S 0.00004 -0.00029 -0.00017 0.00039 0.00066 83 2S -0.00016 0.00024 0.00053 -0.00088 -0.00094 84 2PX 0.00263 0.00291 -0.00297 0.00048 0.00435 85 2PY -0.00085 -0.00015 0.00044 -0.00018 -0.00114 86 2PZ -0.00130 -0.00243 0.00268 0.00039 -0.00363 87 3S -0.00169 0.00040 0.00083 -0.00036 -0.00243 88 3PX 0.00184 0.00224 -0.00266 0.00043 0.00313 89 3PY 0.00011 -0.00090 0.00134 -0.00057 -0.00123 90 3PZ -0.00116 -0.00129 0.00150 0.00028 -0.00358 91 4XX -0.00010 -0.00022 0.00008 0.00007 -0.00014 92 4YY 0.00008 0.00001 -0.00001 -0.00004 0.00004 93 4ZZ 0.00007 0.00017 -0.00011 0.00001 0.00009 94 4XY -0.00004 0.00002 -0.00003 0.00000 0.00001 95 4XZ 0.00010 0.00012 -0.00007 -0.00003 0.00009 96 4YZ 0.00007 0.00000 0.00001 0.00008 0.00002 97 10 H 1S 0.00002 0.00110 -0.00076 -0.00068 0.00057 98 2S 0.00026 0.00140 -0.00166 -0.00025 0.00089 99 11 H 1S 0.00806 -0.00273 0.00411 -0.00313 0.00349 100 2S 0.00889 -0.00329 0.00215 -0.00474 0.00263 101 12 H 1S -0.00127 -0.00082 0.00167 -0.00027 0.00090 102 2S -0.00118 -0.00192 0.00249 -0.00048 0.00055 103 13 C 1S 0.00081 -0.00156 0.00079 -0.00073 0.00027 104 2S -0.00158 0.00302 -0.00173 0.00157 -0.00069 105 2PX 0.00138 -0.00377 0.00102 -0.00129 0.00015 106 2PY -0.00124 0.00210 -0.00250 0.00116 0.00024 107 2PZ 0.00397 -0.00733 0.00402 -0.00607 0.00075 108 3S -0.00435 0.00350 -0.00172 0.00278 -0.00357 109 3PX 0.00070 -0.00170 0.00039 -0.00059 0.00017 110 3PY 0.00008 0.00119 -0.00209 0.00026 -0.00024 111 3PZ 0.00203 -0.00434 0.00270 -0.00305 0.00127 112 4XX 0.00007 -0.00013 0.00006 -0.00013 0.00012 113 4YY 0.00035 -0.00004 0.00000 -0.00017 0.00008 114 4ZZ -0.00033 0.00002 0.00010 0.00024 -0.00004 115 4XY -0.00002 -0.00015 0.00001 -0.00004 -0.00002 116 4XZ -0.00010 0.00019 -0.00001 0.00024 0.00032 117 4YZ -0.00011 -0.00019 0.00008 -0.00013 -0.00005 118 14 H 1S 0.00033 -0.00156 0.00015 -0.00073 0.00083 119 2S 0.00077 -0.00124 0.00046 -0.00081 0.00265 120 15 H 1S -0.00014 -0.00072 0.00062 -0.00133 -0.00077 121 2S -0.00013 -0.00169 0.00141 -0.00151 -0.00146 122 16 C 1S -0.00020 -0.00037 -0.00004 0.00009 -0.00021 123 2S 0.00036 0.00057 0.00040 -0.00017 0.00066 124 2PX 0.00065 -0.00085 0.00037 -0.00006 -0.00122 125 2PY 0.00190 -0.00047 0.00034 -0.00073 -0.00083 126 2PZ 0.00059 -0.00074 -0.00159 0.00000 -0.00019 127 3S 0.00205 0.00193 -0.00050 -0.00078 0.00335 128 3PX -0.00004 -0.00043 0.00021 0.00014 -0.00073 129 3PY 0.00223 -0.00055 0.00015 -0.00102 -0.00066 130 3PZ 0.00057 -0.00069 -0.00145 -0.00003 -0.00060 131 4XX 0.00000 -0.00005 0.00006 0.00003 -0.00020 132 4YY -0.00008 0.00000 0.00012 0.00001 0.00000 133 4ZZ 0.00004 0.00005 -0.00026 -0.00002 0.00013 134 4XY -0.00002 -0.00008 0.00008 -0.00002 0.00000 135 4XZ 0.00005 -0.00005 0.00014 0.00004 -0.00038 136 4YZ 0.00008 -0.00019 0.00027 -0.00018 0.00006 137 17 H 1S 0.00013 -0.00008 0.00000 0.00035 -0.00131 138 2S 0.00006 -0.00013 0.00028 0.00060 -0.00304 139 18 H 1S -0.00031 0.00069 -0.00159 0.00023 0.00150 140 2S -0.00064 0.00071 -0.00181 0.00036 0.00143 141 19 O 1S -0.00006 -0.00013 -0.00001 -0.00007 -0.00018 142 2S 0.00022 0.00056 -0.00003 0.00008 0.00030 143 2PX -0.00167 -0.00254 0.00169 -0.00035 -0.00253 144 2PY -0.00014 -0.00020 -0.00006 0.00047 0.00051 145 2PZ 0.00100 0.00209 -0.00139 0.00009 0.00235 146 3S 0.00019 0.00009 0.00011 0.00016 0.00123 147 3PX -0.00128 -0.00180 0.00141 -0.00017 -0.00239 148 3PY -0.00012 -0.00005 -0.00014 0.00034 0.00031 149 3PZ 0.00108 0.00199 -0.00138 0.00012 0.00209 150 4XX -0.00005 -0.00002 0.00009 0.00000 -0.00014 151 4YY 0.00002 0.00003 0.00000 -0.00002 -0.00005 152 4ZZ 0.00001 0.00007 -0.00009 0.00001 0.00008 153 4XY 0.00007 0.00009 -0.00006 0.00000 0.00010 154 4XZ 0.00001 0.00003 -0.00001 -0.00002 0.00002 155 4YZ 0.00000 -0.00006 0.00002 -0.00001 -0.00002 156 20 O 1S -0.00004 0.00000 0.00015 -0.00004 -0.00002 157 2S 0.00004 -0.00011 -0.00016 0.00009 -0.00007 158 2PX -0.00041 -0.00058 -0.00003 -0.00051 0.00033 159 2PY -0.00024 -0.00028 0.00001 0.00026 -0.00006 160 2PZ 0.00034 0.00066 0.00025 0.00007 0.00020 161 3S 0.00028 0.00054 -0.00178 0.00022 0.00067 162 3PX -0.00031 -0.00046 0.00025 -0.00043 0.00026 163 3PY -0.00018 -0.00004 -0.00020 0.00024 0.00007 164 3PZ 0.00030 0.00051 0.00043 0.00015 0.00008 165 4XX -0.00002 -0.00001 0.00007 -0.00002 -0.00004 166 4YY -0.00002 -0.00004 0.00007 0.00000 -0.00003 167 4ZZ -0.00002 -0.00003 0.00009 0.00001 -0.00008 168 4XY -0.00003 -0.00003 0.00002 -0.00002 0.00001 169 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 170 4YZ -0.00002 0.00000 0.00006 0.00000 -0.00005 171 21 C 1S -0.00001 -0.00005 -0.00008 0.00009 0.00010 172 2S -0.00017 0.00000 0.00016 -0.00011 -0.00026 173 2PX 0.00030 0.00020 -0.00013 0.00023 0.00037 174 2PY 0.00004 0.00020 -0.00006 -0.00024 -0.00019 175 2PZ 0.00010 0.00011 -0.00029 0.00014 0.00024 176 3S -0.00031 -0.00026 0.00027 -0.00021 -0.00048 177 3PX -0.00001 0.00012 -0.00013 0.00011 0.00014 178 3PY -0.00003 0.00003 -0.00009 -0.00008 0.00011 179 3PZ 0.00029 0.00067 -0.00046 0.00021 0.00057 180 4XX 0.00009 0.00013 -0.00005 0.00004 0.00009 181 4YY -0.00002 0.00000 0.00001 -0.00002 0.00002 182 4ZZ -0.00006 -0.00011 0.00004 -0.00001 -0.00009 183 4XY -0.00004 -0.00008 0.00006 0.00002 -0.00010 184 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 185 4YZ 0.00003 0.00004 -0.00007 0.00001 0.00012 186 22 H 1S -0.00023 -0.00041 0.00014 -0.00006 -0.00038 187 2S -0.00051 -0.00114 0.00053 -0.00017 -0.00089 188 23 H 1S 0.00037 0.00047 -0.00021 0.00017 0.00044 189 2S 0.00070 0.00082 -0.00047 0.00027 0.00086 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.17899 0.17164 63 6 H 1S -0.02222 -0.02568 0.21693 64 2S -0.02568 -0.03291 0.17899 0.17164 65 7 C 1S -0.00015 -0.00151 -0.00005 0.00058 2.05255 66 2S -0.00040 0.00010 -0.00019 -0.00103 -0.06339 67 2PX -0.00505 -0.01516 0.00044 0.00607 0.01203 68 2PY -0.00069 -0.00607 -0.00075 -0.00444 -0.00506 69 2PZ 0.00682 0.00957 -0.00028 -0.00384 0.01511 70 3S 0.00376 0.00975 -0.00200 -0.00662 -0.17203 71 3PX -0.00141 -0.00671 -0.00181 0.00104 0.01878 72 3PY 0.00192 -0.00049 -0.00061 -0.00090 -0.00736 73 3PZ 0.01246 0.01872 -0.00424 -0.00986 0.00255 74 4XX 0.00035 0.00029 -0.00016 -0.00018 -0.01177 75 4YY -0.00008 -0.00018 -0.00019 -0.00042 -0.01725 76 4ZZ 0.00003 0.00021 -0.00006 0.00012 -0.01571 77 4XY -0.00004 0.00046 -0.00041 -0.00102 -0.00020 78 4XZ 0.00002 -0.00056 0.00004 0.00048 -0.00345 79 4YZ -0.00023 -0.00024 0.00040 0.00077 -0.00424 80 8 H 1S -0.00193 -0.00036 0.00095 0.00362 -0.06820 81 2S 0.00431 0.00495 -0.00010 0.00234 -0.02048 82 9 C 1S -0.00005 0.00058 -0.00015 -0.00151 0.01947 83 2S -0.00019 -0.00103 -0.00040 0.00010 -0.04084 84 2PX 0.00044 0.00607 -0.00505 -0.01516 0.01341 85 2PY 0.00075 0.00444 0.00069 0.00607 0.08014 86 2PZ -0.00028 -0.00384 0.00682 0.00956 -0.01089 87 3S -0.00200 -0.00661 0.00376 0.00975 0.00180 88 3PX -0.00181 0.00104 -0.00141 -0.00671 0.00344 89 3PY 0.00061 0.00090 -0.00193 0.00048 0.00105 90 3PZ -0.00424 -0.00986 0.01246 0.01872 -0.00661 91 4XX -0.00016 -0.00018 0.00035 0.00029 0.00325 92 4YY -0.00019 -0.00042 -0.00008 -0.00018 -0.00653 93 4ZZ -0.00006 0.00012 0.00003 0.00021 0.00346 94 4XY 0.00041 0.00102 0.00004 -0.00046 -0.00007 95 4XZ 0.00004 0.00048 0.00002 -0.00056 0.00133 96 4YZ -0.00040 -0.00077 0.00023 0.00024 -0.00081 97 10 H 1S 0.00095 0.00361 -0.00193 -0.00035 0.01654 98 2S -0.00010 0.00234 0.00432 0.00495 0.02040 99 11 H 1S -0.00941 -0.01833 -0.02289 -0.02724 -0.00154 100 2S -0.02008 -0.02682 -0.02758 -0.03410 -0.00261 101 12 H 1S -0.02290 -0.02724 -0.00941 -0.01833 0.00408 102 2S -0.02758 -0.03410 -0.02008 -0.02682 0.00291 103 13 C 1S -0.00090 -0.00047 -0.00710 -0.00909 -0.00135 104 2S 0.00147 -0.00004 0.01561 0.02150 0.00331 105 2PX 0.00009 0.00382 -0.01137 -0.02682 0.00010 106 2PY -0.00103 -0.00098 0.01107 0.01593 -0.00131 107 2PZ -0.00298 0.00410 -0.03375 -0.06649 -0.00447 108 3S 0.00354 -0.00168 0.04176 0.05147 0.00485 109 3PX 0.00130 0.00383 -0.00462 -0.01220 -0.00199 110 3PY 0.00023 0.00067 0.01304 0.01570 0.00085 111 3PZ -0.00070 0.00421 -0.02990 -0.04622 -0.00127 112 4XX 0.00044 0.00114 -0.00119 -0.00276 -0.00017 113 4YY -0.00008 -0.00033 0.00007 -0.00017 0.00005 114 4ZZ 0.00018 -0.00007 -0.00017 0.00099 0.00010 115 4XY 0.00020 0.00069 -0.00039 -0.00092 0.00010 116 4XZ 0.00062 0.00148 -0.00149 -0.00196 0.00018 117 4YZ 0.00110 0.00253 -0.00084 -0.00199 -0.00019 118 14 H 1S 0.00342 0.01033 -0.00882 -0.02287 0.00009 119 2S 0.00712 0.01814 -0.02135 -0.03821 -0.00157 120 15 H 1S -0.00063 -0.00022 -0.00034 -0.00360 -0.00124 121 2S -0.00021 -0.00044 -0.00120 -0.00328 -0.00321 122 16 C 1S -0.00710 -0.00909 -0.00090 -0.00047 -0.00160 123 2S 0.01561 0.02150 0.00147 -0.00005 0.00237 124 2PX -0.01138 -0.02683 0.00009 0.00382 0.00275 125 2PY -0.01106 -0.01592 0.00103 0.00097 0.00037 126 2PZ -0.03375 -0.06649 -0.00298 0.00410 -0.00219 127 3S 0.04177 0.05147 0.00354 -0.00168 0.00255 128 3PX -0.00463 -0.01221 0.00130 0.00383 0.00447 129 3PY -0.01304 -0.01569 -0.00023 -0.00067 0.00152 130 3PZ -0.02991 -0.04622 -0.00070 0.00421 -0.00311 131 4XX -0.00119 -0.00276 0.00044 0.00114 -0.00041 132 4YY 0.00007 -0.00017 -0.00008 -0.00033 0.00002 133 4ZZ -0.00017 0.00099 0.00018 -0.00007 -0.00071 134 4XY 0.00039 0.00092 -0.00020 -0.00069 -0.00011 135 4XZ -0.00149 -0.00196 0.00062 0.00148 0.00080 136 4YZ 0.00084 0.00199 -0.00110 -0.00253 0.00005 137 17 H 1S -0.00882 -0.02287 0.00342 0.01033 0.00211 138 2S -0.02135 -0.03822 0.00712 0.01814 0.00287 139 18 H 1S -0.00035 -0.00361 -0.00063 -0.00022 -0.00263 140 2S -0.00121 -0.00328 -0.00020 -0.00043 -0.00281 141 19 O 1S -0.00010 -0.00077 0.00019 0.00148 -0.00177 142 2S 0.00005 0.00190 0.00028 -0.00269 0.00716 143 2PX -0.00034 -0.00462 0.00315 0.00741 -0.01256 144 2PY -0.00008 -0.00423 0.00017 0.00120 -0.02271 145 2PZ -0.00141 -0.00298 -0.00405 -0.00151 0.00199 146 3S 0.00234 0.00493 -0.00398 -0.00955 -0.00338 147 3PX -0.00114 -0.00489 0.00455 0.00835 -0.00941 148 3PY -0.00026 -0.00317 0.00079 0.00169 -0.01410 149 3PZ -0.00126 -0.00198 -0.00269 -0.00183 0.00235 150 4XX -0.00010 -0.00028 0.00028 0.00063 0.00027 151 4YY -0.00015 0.00000 0.00012 0.00018 0.00139 152 4ZZ 0.00007 0.00022 0.00003 -0.00002 0.00102 153 4XY 0.00012 0.00030 -0.00020 -0.00051 -0.00070 154 4XZ 0.00005 0.00015 -0.00012 -0.00021 -0.00006 155 4YZ -0.00001 -0.00001 -0.00002 -0.00026 -0.00092 156 20 O 1S 0.00019 0.00148 -0.00010 -0.00077 0.00537 157 2S 0.00028 -0.00269 0.00005 0.00190 -0.00988 158 2PX 0.00315 0.00741 -0.00034 -0.00462 0.05683 159 2PY -0.00017 -0.00120 0.00008 0.00423 -0.02548 160 2PZ -0.00405 -0.00151 -0.00141 -0.00298 0.03477 161 3S -0.00398 -0.00954 0.00234 0.00493 0.01403 162 3PX 0.00455 0.00836 -0.00114 -0.00489 0.02658 163 3PY -0.00079 -0.00169 0.00026 0.00317 -0.01946 164 3PZ -0.00269 -0.00184 -0.00126 -0.00198 0.01512 165 4XX 0.00028 0.00063 -0.00010 -0.00028 -0.00369 166 4YY 0.00012 0.00018 -0.00015 0.00000 -0.00126 167 4ZZ 0.00003 -0.00002 0.00007 0.00022 -0.00089 168 4XY 0.00020 0.00051 -0.00012 -0.00030 0.00464 169 4XZ -0.00012 -0.00021 0.00005 0.00015 -0.00489 170 4YZ 0.00002 0.00026 0.00001 0.00001 0.00277 171 21 C 1S 0.00003 -0.00020 0.00003 -0.00020 -0.00316 172 2S 0.00031 0.00145 0.00031 0.00145 0.00672 173 2PX -0.00016 -0.00178 -0.00016 -0.00178 -0.01114 174 2PY -0.00010 -0.00108 0.00010 0.00108 -0.00217 175 2PZ 0.00118 0.00027 0.00118 0.00026 -0.00867 176 3S 0.00015 0.00175 0.00015 0.00175 0.00988 177 3PX 0.00114 0.00061 0.00114 0.00061 -0.00779 178 3PY 0.00068 0.00008 -0.00068 -0.00008 -0.00139 179 3PZ 0.00049 0.00033 0.00049 0.00033 -0.00626 180 4XX -0.00009 -0.00015 -0.00009 -0.00015 -0.00162 181 4YY -0.00008 -0.00005 -0.00008 -0.00005 0.00217 182 4ZZ 0.00028 0.00025 0.00028 0.00025 -0.00094 183 4XY -0.00019 -0.00050 0.00019 0.00050 -0.00103 184 4XZ -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 185 4YZ 0.00017 0.00019 -0.00017 -0.00019 0.00000 186 22 H 1S 0.00108 0.00093 0.00108 0.00093 -0.00289 187 2S 0.00129 0.00051 0.00129 0.00051 -0.00328 188 23 H 1S -0.00069 -0.00122 -0.00069 -0.00122 -0.00481 189 2S -0.00180 -0.00266 -0.00180 -0.00266 -0.00436 66 67 68 69 70 66 2S 0.33288 67 2PX -0.01861 0.34621 68 2PY 0.01303 0.04016 0.43070 69 2PZ -0.02721 -0.02220 0.02891 0.37882 70 3S 0.27247 -0.09834 -0.01737 -0.02416 0.30237 71 3PX -0.03666 0.16687 0.03759 -0.08371 -0.06511 72 3PY 0.00397 0.05104 0.12294 -0.01636 0.00109 73 3PZ -0.01649 -0.08141 -0.01244 0.16317 0.01250 74 4XX -0.01308 0.01164 -0.00701 0.01131 -0.01110 75 4YY -0.00102 -0.00623 0.01259 -0.00557 -0.00002 76 4ZZ -0.00410 -0.00185 -0.01309 -0.00482 -0.00313 77 4XY 0.00034 -0.00113 0.00496 -0.01134 0.00070 78 4XZ 0.00809 0.01110 -0.00916 0.00702 0.00262 79 4YZ 0.00860 -0.01262 -0.00768 -0.00937 0.01358 80 8 H 1S 0.13566 -0.06571 -0.16920 -0.19078 0.13824 81 2S 0.04650 -0.03958 -0.13844 -0.15451 0.05310 82 9 C 1S -0.04084 0.01342 -0.08014 -0.01091 0.00180 83 2S 0.07592 -0.02567 0.16580 0.01983 0.02807 84 2PX -0.02567 0.16094 0.01946 -0.09938 -0.06625 85 2PY -0.16581 -0.01944 -0.32465 0.03383 -0.12946 86 2PZ 0.01979 -0.09938 -0.03391 0.11880 0.07403 87 3S 0.02807 -0.06626 0.12944 0.07408 -0.02100 88 3PX -0.00368 0.09438 0.01941 -0.05076 -0.03376 89 3PY -0.01886 -0.02433 -0.10079 0.02186 0.01283 90 3PZ 0.01818 -0.06395 -0.03852 0.08165 0.04415 91 4XX -0.00759 -0.00048 -0.01313 -0.00040 -0.00418 92 4YY 0.01193 0.00092 0.00799 0.00075 0.01064 93 4ZZ -0.00793 0.00234 -0.01007 -0.00380 -0.00858 94 4XY 0.00037 -0.01259 -0.00563 0.00419 0.00612 95 4XZ -0.00307 0.00017 -0.00448 -0.00034 -0.00377 96 4YZ 0.00171 0.00512 -0.00037 -0.01435 0.00373 97 10 H 1S -0.03648 0.00832 -0.04030 0.00080 -0.06701 98 2S -0.04063 0.02370 -0.06419 0.00812 -0.06604 99 11 H 1S 0.00206 0.00479 0.00970 -0.00401 0.02037 100 2S 0.00376 -0.00464 0.01643 0.00639 0.02623 101 12 H 1S -0.00633 0.01726 0.01446 -0.00486 -0.02949 102 2S -0.00296 0.02258 0.01731 -0.01181 -0.02846 103 13 C 1S 0.00251 -0.00749 -0.00026 0.00676 0.00525 104 2S -0.00446 0.01643 0.00226 -0.01383 -0.02179 105 2PX -0.00034 -0.00554 -0.00294 0.00340 -0.00053 106 2PY 0.00181 -0.00835 -0.00295 0.00670 0.00379 107 2PZ 0.00621 -0.02317 0.00041 0.01780 0.04389 108 3S -0.00904 0.04192 -0.00884 -0.03613 -0.04200 109 3PX 0.00102 -0.01623 -0.00246 0.00601 0.00318 110 3PY -0.00100 -0.00750 -0.00146 0.01048 0.00213 111 3PZ 0.00195 -0.01814 0.00012 0.01476 0.02033 112 4XX 0.00043 -0.00142 0.00011 0.00137 0.00139 113 4YY -0.00014 0.00112 0.00098 -0.00090 0.00026 114 4ZZ -0.00004 -0.00045 -0.00111 0.00048 -0.00033 115 4XY 0.00004 -0.00026 -0.00047 0.00017 -0.00040 116 4XZ -0.00024 0.00165 0.00062 -0.00135 -0.00187 117 4YZ -0.00007 -0.00050 -0.00021 0.00023 0.00164 118 14 H 1S 0.00017 -0.00264 -0.00031 0.00231 0.00045 119 2S 0.00337 0.00526 0.00815 -0.00187 0.00730 120 15 H 1S 0.00104 -0.00605 -0.00206 0.00384 0.01568 121 2S 0.00341 -0.02198 -0.00740 0.01342 0.02780 122 16 C 1S 0.00232 -0.00601 -0.00138 0.00522 0.00606 123 2S -0.00724 0.01600 0.00411 -0.01807 -0.00124 124 2PX -0.00839 0.01449 0.00285 -0.01389 -0.00166 125 2PY 0.00112 0.00147 0.00184 0.00169 -0.00812 126 2PZ 0.01167 -0.01969 -0.00129 0.01864 -0.01872 127 3S -0.00748 0.01136 -0.00172 -0.00087 0.00822 128 3PX -0.00430 0.01167 0.00523 0.00415 -0.00073 129 3PY 0.00070 -0.00823 0.00236 0.00977 -0.00021 130 3PZ 0.00600 -0.00175 0.00096 0.00680 -0.00599 131 4XX 0.00046 0.00106 -0.00006 -0.00135 0.00009 132 4YY -0.00044 0.00241 0.00090 -0.00246 -0.00193 133 4ZZ 0.00039 -0.00460 -0.00118 0.00367 0.00176 134 4XY 0.00043 -0.00026 0.00006 0.00017 0.00003 135 4XZ -0.00161 0.00571 0.00109 -0.00603 -0.00100 136 4YZ -0.00026 0.00064 0.00024 -0.00063 0.00124 137 17 H 1S -0.00548 0.01758 0.00282 -0.01903 -0.00477 138 2S -0.00627 0.01630 0.00554 -0.03807 -0.01426 139 18 H 1S 0.00805 -0.02530 -0.00457 0.02412 -0.00339 140 2S 0.01140 -0.05155 -0.00982 0.05074 0.00314 141 19 O 1S 0.00495 0.00446 0.00162 0.00858 -0.01912 142 2S -0.01548 -0.01396 -0.01727 -0.01590 0.03953 143 2PX 0.02728 -0.07077 0.03230 0.04712 0.05189 144 2PY 0.05458 0.02754 0.05833 0.01347 0.11866 145 2PZ -0.00189 0.04870 0.05124 -0.05768 -0.02256 146 3S -0.00398 -0.01642 0.03057 -0.06696 0.06991 147 3PX 0.02046 -0.05944 0.01727 0.04762 0.04012 148 3PY 0.03728 0.01911 0.03996 0.01437 0.07833 149 3PZ -0.00387 0.04773 0.04116 -0.05146 -0.02361 150 4XX 0.00014 -0.00368 -0.00416 0.00503 0.00129 151 4YY -0.00234 -0.00091 -0.00258 0.00125 -0.00668 152 4ZZ -0.00120 0.00256 -0.00250 -0.00056 -0.00190 153 4XY 0.00154 0.00302 0.00608 -0.00086 -0.00119 154 4XZ 0.00020 0.00117 0.00136 0.00027 -0.00024 155 4YZ 0.00213 0.00170 0.00473 0.00040 0.00089 156 20 O 1S -0.00687 -0.02953 0.00841 -0.02341 0.03365 157 2S 0.01073 0.06594 -0.03095 0.05396 -0.08565 158 2PX -0.12361 -0.16693 0.10827 -0.18560 -0.03605 159 2PY 0.05165 0.09862 -0.03173 0.06630 0.06384 160 2PZ -0.06519 -0.17836 0.07011 -0.08071 -0.07378 161 3S -0.02641 0.06859 0.04043 0.04689 -0.14501 162 3PX -0.06226 -0.10153 0.05729 -0.09088 -0.00386 163 3PY 0.03878 0.07145 -0.02507 0.04914 0.04535 164 3PZ -0.02655 -0.08266 0.04075 -0.05658 -0.04402 165 4XX 0.00605 -0.00641 -0.00823 0.00739 0.00707 166 4YY 0.00120 0.00465 -0.00050 0.00290 0.00255 167 4ZZ 0.00060 0.00146 -0.00487 -0.00969 0.00268 168 4XY -0.00907 -0.00889 -0.00340 -0.01056 -0.00459 169 4XZ 0.00780 0.00431 -0.00310 -0.00128 0.00512 170 4YZ -0.00504 -0.01130 -0.00410 -0.00184 -0.00392 171 21 C 1S 0.00630 0.00913 0.01013 0.00381 0.00669 172 2S -0.01756 -0.02191 -0.03218 -0.01022 -0.01117 173 2PX 0.02806 0.02079 0.01614 0.02271 0.04028 174 2PY 0.00474 0.03531 -0.02090 0.03815 -0.01438 175 2PZ 0.02121 0.03432 0.02129 0.00270 0.03383 176 3S -0.01226 -0.04433 -0.05397 -0.00800 0.00698 177 3PX 0.01317 0.01209 0.01700 0.01129 0.01714 178 3PY 0.00393 0.03154 -0.00044 0.03294 -0.00616 179 3PZ 0.01180 0.03283 0.02178 -0.00869 0.00195 180 4XX 0.00400 0.00735 -0.00167 0.00611 0.00033 181 4YY -0.00464 -0.00888 0.00517 -0.00718 -0.00421 182 4ZZ 0.00176 0.00479 -0.00206 0.00340 0.00360 183 4XY 0.00239 0.00015 0.00067 0.00422 0.00110 184 4XZ 0.00046 0.00444 0.00026 0.00260 -0.00244 185 4YZ -0.00012 0.00418 0.00250 -0.00145 0.00005 186 22 H 1S 0.00540 0.00914 -0.00538 0.00812 0.02075 187 2S 0.00505 -0.00170 -0.00261 0.02479 0.03060 188 23 H 1S 0.01265 0.02126 -0.00579 0.01276 0.00897 189 2S 0.01311 0.04174 0.00554 0.00479 -0.00498 71 72 73 74 75 71 3PX 0.10752 72 3PY 0.03278 0.05313 73 3PZ -0.06593 -0.02382 0.09326 74 4XX 0.00269 -0.00135 0.00336 0.00284 75 4YY 0.00019 0.00171 -0.00081 -0.00081 0.00124 76 4ZZ -0.00075 -0.00225 -0.00239 -0.00057 -0.00025 77 4XY 0.00125 0.00301 -0.00445 -0.00068 0.00016 78 4XZ 0.00148 -0.00128 -0.00019 0.00036 -0.00086 79 4YZ -0.00464 -0.00212 -0.00057 -0.00059 0.00001 80 8 H 1S -0.01463 -0.04024 -0.06420 -0.01030 -0.00133 81 2S 0.00285 -0.02942 -0.05323 -0.00710 -0.00114 82 9 C 1S 0.00344 -0.00105 -0.00661 0.00325 -0.00653 83 2S -0.00368 0.01885 0.01819 -0.00759 0.01193 84 2PX 0.09438 0.02433 -0.06395 -0.00048 0.00092 85 2PY -0.01940 -0.10079 0.03849 0.01313 -0.00799 86 2PZ -0.05076 -0.02189 0.08165 -0.00040 0.00075 87 3S -0.03377 -0.01284 0.04416 -0.00418 0.01065 88 3PX 0.04460 0.01943 -0.04240 -0.00003 -0.00134 89 3PY -0.01943 -0.02619 0.02098 0.00387 -0.00339 90 3PZ -0.04241 -0.02099 0.04847 0.00090 -0.00132 91 4XX -0.00003 -0.00386 0.00090 0.00057 -0.00034 92 4YY -0.00134 0.00339 -0.00132 -0.00034 -0.00010 93 4ZZ 0.00231 -0.00223 -0.00162 0.00024 -0.00026 94 4XY -0.00720 -0.00241 0.00480 -0.00016 0.00009 95 4XZ 0.00085 -0.00203 0.00145 0.00000 0.00023 96 4YZ 0.00559 0.00309 -0.00723 -0.00047 0.00007 97 10 H 1S -0.00165 -0.02501 0.00188 0.00286 0.00067 98 2S 0.00133 -0.02217 -0.00048 0.00382 -0.00248 99 11 H 1S 0.00386 0.01136 -0.00076 -0.00022 0.00017 100 2S -0.00368 0.01246 0.00671 0.00028 0.00015 101 12 H 1S 0.01402 -0.00485 -0.00815 0.00033 0.00113 102 2S 0.01788 -0.00477 -0.01338 -0.00067 0.00161 103 13 C 1S -0.00501 -0.00098 0.00473 0.00003 -0.00008 104 2S 0.00780 -0.00160 -0.01516 0.00002 0.00002 105 2PX -0.01195 -0.00919 0.00205 -0.00010 -0.00039 106 2PY -0.01242 -0.00419 0.00047 0.00020 -0.00053 107 2PZ -0.01016 0.00923 0.02307 -0.00037 0.00052 108 3S 0.02840 -0.00535 -0.03139 -0.00109 0.00032 109 3PX -0.01262 -0.00702 0.00618 -0.00048 0.00016 110 3PY -0.00969 -0.00077 0.00395 0.00025 -0.00050 111 3PZ -0.00942 0.00151 0.01531 -0.00021 0.00046 112 4XX -0.00147 -0.00037 0.00129 0.00000 0.00000 113 4YY 0.00079 0.00090 -0.00035 0.00006 -0.00001 114 4ZZ 0.00014 -0.00036 -0.00008 0.00003 -0.00001 115 4XY -0.00082 -0.00055 -0.00005 -0.00005 -0.00002 116 4XZ 0.00007 -0.00044 -0.00093 0.00004 -0.00006 117 4YZ 0.00037 0.00061 0.00080 0.00002 -0.00002 118 14 H 1S -0.00973 -0.00532 0.00139 0.00007 -0.00030 119 2S -0.00637 0.00234 0.00014 0.00073 -0.00071 120 15 H 1S 0.00285 0.00665 0.00496 -0.00012 0.00032 121 2S -0.00369 0.00430 0.01380 0.00000 0.00033 122 16 C 1S -0.00470 -0.00098 0.00664 -0.00063 0.00003 123 2S 0.01726 0.01047 -0.00698 0.00056 -0.00028 124 2PX 0.02393 0.00749 -0.00779 0.00092 -0.00017 125 2PY 0.00042 -0.00131 -0.00013 0.00003 0.00039 126 2PZ -0.03174 -0.02065 0.00119 -0.00036 0.00086 127 3S 0.00614 0.01295 0.00620 0.00265 -0.00173 128 3PX 0.01151 0.00524 -0.00038 0.00163 -0.00055 129 3PY -0.00630 -0.00020 0.00482 -0.00103 0.00030 130 3PZ -0.01038 -0.00827 -0.00124 0.00221 -0.00003 131 4XX 0.00075 -0.00012 -0.00115 -0.00015 0.00004 132 4YY 0.00187 0.00015 -0.00175 -0.00006 0.00009 133 4ZZ -0.00344 -0.00076 0.00268 0.00024 -0.00008 134 4XY -0.00086 -0.00052 0.00002 -0.00009 0.00002 135 4XZ 0.00534 0.00189 -0.00366 -0.00014 0.00004 136 4YZ 0.00131 0.00081 0.00021 -0.00006 0.00002 137 17 H 1S 0.02015 0.00650 -0.01303 -0.00031 0.00002 138 2S 0.02389 0.00533 -0.02558 -0.00458 0.00154 139 18 H 1S -0.03165 -0.01292 0.01169 0.00042 -0.00006 140 2S -0.05085 -0.02065 0.02778 0.00044 -0.00015 141 19 O 1S -0.00040 -0.00866 0.00034 0.00017 -0.00113 142 2S -0.00018 0.01381 0.00415 -0.00013 0.00172 143 2PX -0.06280 -0.00293 0.01592 0.00181 -0.00322 144 2PY -0.01224 0.07006 -0.02565 0.00128 -0.00525 145 2PZ 0.04580 0.04206 -0.04493 -0.00149 -0.00191 146 3S 0.00818 0.04760 -0.02588 -0.00333 0.00284 147 3PX -0.05125 -0.00649 0.02007 0.00099 -0.00167 148 3PY -0.00944 0.04593 -0.01464 0.00137 -0.00393 149 3PZ 0.03962 0.03261 -0.03820 -0.00131 -0.00071 150 4XX -0.00203 -0.00205 0.00335 -0.00005 0.00009 151 4YY -0.00009 -0.00370 0.00190 0.00012 0.00005 152 4ZZ 0.00056 -0.00107 -0.00081 0.00028 -0.00010 153 4XY 0.00307 0.00152 -0.00019 -0.00034 0.00045 154 4XZ 0.00084 -0.00009 0.00043 -0.00007 0.00027 155 4YZ 0.00049 0.00056 0.00013 -0.00012 0.00028 156 20 O 1S 0.00189 0.00926 0.00881 -0.00408 0.00187 157 2S -0.00925 -0.02010 -0.02161 0.01019 -0.00417 158 2PX -0.02842 0.01432 -0.03341 0.00967 0.00837 159 2PY -0.00553 0.04340 0.00081 0.01247 -0.01670 160 2PZ -0.06529 0.02437 -0.03147 -0.02966 0.00734 161 3S -0.00221 -0.00576 -0.03622 0.00915 -0.00037 162 3PX -0.02098 0.00217 -0.00671 0.00838 0.00484 163 3PY -0.00213 0.02759 0.00144 0.00827 -0.01109 164 3PZ -0.02601 0.01818 -0.02935 -0.02041 0.00453 165 4XX -0.00484 -0.00343 0.00474 -0.00053 -0.00009 166 4YY 0.00001 0.00238 0.00049 0.00073 -0.00086 167 4ZZ 0.00309 -0.00096 -0.00347 -0.00006 0.00012 168 4XY -0.00132 -0.00224 -0.00177 0.00044 0.00033 169 4XZ 0.00089 -0.00065 -0.00175 0.00015 -0.00020 170 4YZ -0.00492 -0.00177 0.00035 -0.00104 0.00016 171 21 C 1S 0.00601 0.00710 0.00104 -0.00035 0.00097 172 2S -0.01084 -0.01567 0.00196 0.00108 -0.00241 173 2PX 0.01474 0.00224 0.01112 -0.00362 0.00310 174 2PY 0.02862 -0.02780 0.02414 0.00023 0.00266 175 2PZ 0.02619 0.00358 -0.00501 -0.00250 0.00292 176 3S -0.01789 -0.02482 0.01202 -0.00051 -0.00182 177 3PX 0.00544 0.00311 0.00396 0.00005 0.00128 178 3PY 0.00958 -0.00234 0.00880 0.00246 -0.00101 179 3PZ 0.02106 0.01080 -0.01369 -0.00320 0.00132 180 4XX 0.00299 0.00046 0.00146 -0.00073 -0.00007 181 4YY -0.00355 0.00211 -0.00332 -0.00023 0.00019 182 4ZZ 0.00141 -0.00190 0.00199 0.00112 -0.00013 183 4XY -0.00345 0.00190 -0.00079 -0.00018 -0.00054 184 4XZ 0.00084 0.00049 0.00027 0.00044 -0.00030 185 4YZ 0.00060 0.00299 -0.00240 0.00103 -0.00052 186 22 H 1S 0.00567 -0.00940 0.00565 0.00242 0.00013 187 2S -0.00489 -0.01304 0.01770 0.00650 0.00011 188 23 H 1S 0.01226 -0.00076 0.00418 -0.00346 0.00043 189 2S 0.02404 0.00972 -0.00721 -0.00561 0.00070 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00042 0.00146 78 4XZ 0.00048 -0.00038 0.00147 79 4YZ 0.00006 0.00045 -0.00023 0.00192 80 8 H 1S 0.00728 0.00491 0.00219 0.01375 0.21549 81 2S 0.00780 0.00503 0.00106 0.00999 0.15285 82 9 C 1S 0.00346 0.00007 0.00133 0.00081 0.01654 83 2S -0.00793 -0.00037 -0.00307 -0.00171 -0.03648 84 2PX 0.00233 0.01259 0.00017 -0.00512 0.00832 85 2PY 0.01007 -0.00563 0.00448 -0.00038 0.04030 86 2PZ -0.00379 -0.00419 -0.00034 0.01435 0.00081 87 3S -0.00858 -0.00612 -0.00378 -0.00372 -0.06701 88 3PX 0.00231 0.00720 0.00085 -0.00559 -0.00165 89 3PY 0.00223 -0.00241 0.00203 0.00309 0.02500 90 3PZ -0.00162 -0.00480 0.00145 0.00723 0.00188 91 4XX 0.00024 0.00016 0.00000 0.00047 0.00286 92 4YY -0.00026 -0.00009 0.00023 -0.00007 0.00066 93 4ZZ 0.00074 -0.00004 0.00019 -0.00022 0.00200 94 4XY 0.00004 0.00000 -0.00036 0.00055 0.00225 95 4XZ 0.00019 0.00036 0.00004 0.00017 0.00135 96 4YZ 0.00022 0.00055 -0.00017 0.00062 0.00732 97 10 H 1S 0.00200 -0.00225 0.00135 -0.00732 -0.01120 98 2S 0.00396 -0.00105 0.00287 -0.00649 -0.00665 99 11 H 1S -0.00023 0.00116 -0.00024 -0.00057 -0.00202 100 2S -0.00083 0.00147 -0.00089 -0.00104 -0.00894 101 12 H 1S -0.00055 0.00137 -0.00012 -0.00127 -0.00804 102 2S -0.00050 0.00017 0.00046 -0.00062 -0.00415 103 13 C 1S -0.00049 -0.00020 0.00000 0.00011 -0.00132 104 2S 0.00104 0.00069 -0.00019 -0.00086 0.00099 105 2PX 0.00049 0.00069 -0.00064 -0.00045 -0.00111 106 2PY -0.00051 0.00008 -0.00001 -0.00028 -0.00171 107 2PZ -0.00123 -0.00080 0.00047 0.00108 -0.00124 108 3S 0.00204 0.00000 0.00124 0.00020 0.01425 109 3PX 0.00013 0.00060 -0.00079 0.00027 0.00070 110 3PY -0.00008 0.00040 -0.00020 -0.00075 -0.00473 111 3PZ -0.00077 -0.00015 -0.00018 0.00029 -0.00305 112 4XX -0.00004 0.00007 -0.00003 -0.00007 -0.00050 113 4YY -0.00001 0.00012 -0.00006 -0.00013 -0.00037 114 4ZZ -0.00004 -0.00024 0.00009 0.00020 0.00053 115 4XY 0.00004 0.00000 0.00003 -0.00001 0.00014 116 4XZ 0.00010 0.00029 -0.00008 -0.00030 -0.00044 117 4YZ -0.00001 -0.00005 -0.00005 0.00005 0.00009 118 14 H 1S 0.00031 0.00088 -0.00045 -0.00090 -0.00256 119 2S 0.00002 0.00118 -0.00037 -0.00185 -0.00622 120 15 H 1S -0.00055 -0.00128 0.00051 0.00126 0.00248 121 2S -0.00111 -0.00256 0.00036 0.00282 0.00447 122 16 C 1S -0.00062 -0.00037 0.00066 0.00023 0.00046 123 2S 0.00051 0.00055 -0.00101 -0.00046 0.00109 124 2PX 0.00050 -0.00007 -0.00114 0.00049 0.00160 125 2PY 0.00048 0.00037 0.00007 -0.00025 -0.00109 126 2PZ -0.00154 -0.00068 0.00209 0.00104 -0.00102 127 3S 0.00031 0.00252 -0.00127 -0.00140 -0.00630 128 3PX -0.00056 -0.00074 -0.00019 0.00029 -0.00653 129 3PY 0.00096 0.00040 0.00011 -0.00086 -0.00366 130 3PZ -0.00250 -0.00077 0.00054 0.00121 -0.00269 131 4XX 0.00005 -0.00009 0.00012 0.00013 0.00098 132 4YY 0.00005 0.00006 0.00001 -0.00004 0.00039 133 4ZZ -0.00017 0.00003 -0.00016 0.00000 -0.00090 134 4XY 0.00000 0.00001 0.00005 0.00000 0.00011 135 4XZ 0.00017 0.00001 -0.00002 0.00001 0.00130 136 4YZ 0.00005 0.00004 -0.00003 -0.00004 0.00010 137 17 H 1S 0.00078 -0.00019 -0.00020 0.00044 0.00507 138 2S 0.00305 -0.00009 0.00037 -0.00013 0.01532 139 18 H 1S -0.00121 -0.00009 0.00067 0.00002 -0.00511 140 2S -0.00139 -0.00071 0.00051 0.00017 -0.01065 141 19 O 1S -0.00041 -0.00019 0.00019 -0.00025 -0.00352 142 2S 0.00103 0.00005 -0.00040 0.00048 0.00990 143 2PX -0.00312 -0.00571 -0.00061 -0.00497 -0.02878 144 2PY -0.00022 -0.00352 0.00129 -0.00300 -0.01996 145 2PZ 0.00376 -0.00395 0.00219 -0.00360 -0.00586 146 3S 0.00163 0.00090 -0.00219 0.00023 0.01898 147 3PX -0.00235 -0.00407 -0.00033 -0.00223 -0.02012 148 3PY -0.00032 -0.00219 0.00114 -0.00193 -0.01569 149 3PZ 0.00283 -0.00122 0.00133 -0.00308 -0.00330 150 4XX -0.00001 -0.00046 0.00004 0.00020 -0.00004 151 4YY 0.00004 0.00039 0.00013 0.00029 0.00060 152 4ZZ -0.00004 -0.00010 -0.00003 -0.00046 -0.00074 153 4XY -0.00018 0.00033 -0.00009 0.00023 -0.00076 154 4XZ -0.00014 0.00002 -0.00007 -0.00020 -0.00092 155 4YZ -0.00037 0.00037 -0.00016 -0.00002 -0.00109 156 20 O 1S -0.00015 0.00472 -0.00482 0.00418 0.01458 157 2S 0.00085 -0.01094 0.01112 -0.00916 -0.02981 158 2PX -0.01393 0.00470 -0.02047 0.01404 0.01401 159 2PY 0.00483 0.01114 0.01396 0.00988 0.01735 160 2PZ 0.02319 0.01508 -0.00360 -0.00087 0.04332 161 3S -0.00055 -0.01372 0.00833 -0.01643 -0.07740 162 3PX -0.01120 0.00028 -0.01239 0.00876 0.00237 163 3PY 0.00301 0.00645 0.00952 0.00552 0.00923 164 3PZ 0.01586 0.00910 -0.00057 -0.00239 0.03206 165 4XX 0.00032 -0.00036 0.00026 0.00009 0.00288 166 4YY 0.00021 0.00086 0.00067 0.00082 0.00091 167 4ZZ -0.00011 0.00000 -0.00029 0.00035 0.00570 168 4XY -0.00031 0.00003 -0.00095 0.00054 0.00313 169 4XZ -0.00014 -0.00023 0.00045 0.00007 0.00366 170 4YZ 0.00112 0.00036 -0.00013 0.00011 0.00319 171 21 C 1S -0.00113 -0.00146 -0.00001 -0.00168 -0.00735 172 2S 0.00264 0.00346 0.00075 0.00394 0.02026 173 2PX -0.00371 -0.00387 -0.00315 -0.00431 -0.01911 174 2PY -0.00409 -0.00847 -0.00029 -0.00716 -0.03006 175 2PZ -0.00353 -0.00433 -0.00327 -0.00376 -0.01936 176 3S 0.00211 0.00259 -0.00119 0.00486 0.02999 177 3PX -0.00287 -0.00192 -0.00119 -0.00177 -0.01339 178 3PY -0.00153 -0.00349 0.00166 -0.00356 -0.02407 179 3PZ 0.00096 -0.00042 0.00022 -0.00290 -0.00664 180 4XX 0.00058 0.00016 0.00060 -0.00033 -0.00057 181 4YY 0.00040 0.00003 -0.00024 -0.00008 0.00081 182 4ZZ -0.00110 -0.00034 -0.00016 0.00022 -0.00195 183 4XY 0.00069 0.00038 0.00063 -0.00005 0.00002 184 4XZ 0.00005 0.00031 0.00052 0.00015 -0.00069 185 4YZ -0.00027 0.00013 0.00022 0.00040 -0.00063 186 22 H 1S -0.00360 -0.00183 -0.00183 0.00070 -0.00729 187 2S -0.00765 -0.00380 -0.00289 0.00148 -0.01839 188 23 H 1S 0.00137 0.00038 0.00037 -0.00170 -0.00083 189 2S 0.00374 0.00106 0.00177 -0.00353 -0.00207 81 82 83 84 85 81 2S 0.12396 82 9 C 1S 0.02040 2.05255 83 2S -0.04063 -0.06338 0.33288 84 2PX 0.02370 0.01203 -0.01861 0.34621 85 2PY 0.06419 0.00506 -0.01302 -0.04015 0.43071 86 2PZ 0.00813 0.01511 -0.02721 -0.02221 -0.02890 87 3S -0.06604 -0.17203 0.27248 -0.09835 0.01738 88 3PX 0.00134 0.01878 -0.03665 0.16687 -0.03758 89 3PY 0.02217 0.00736 -0.00397 -0.05102 0.12294 90 3PZ -0.00048 0.00255 -0.01649 -0.08141 0.01243 91 4XX 0.00382 -0.01177 -0.01308 0.01163 0.00700 92 4YY -0.00248 -0.01725 -0.00101 -0.00623 -0.01259 93 4ZZ 0.00396 -0.01571 -0.00410 -0.00184 0.01309 94 4XY 0.00105 0.00020 -0.00034 0.00113 0.00496 95 4XZ 0.00287 -0.00345 0.00809 0.01110 0.00916 96 4YZ 0.00649 0.00424 -0.00860 0.01262 -0.00769 97 10 H 1S -0.00665 -0.06820 0.13566 -0.06570 0.16923 98 2S 0.00087 -0.02048 0.04650 -0.03957 0.13846 99 11 H 1S -0.00284 0.00408 -0.00634 0.01726 -0.01446 100 2S -0.01062 0.00292 -0.00297 0.02258 -0.01732 101 12 H 1S -0.00434 -0.00154 0.00205 0.00479 -0.00969 102 2S -0.00116 -0.00261 0.00376 -0.00464 -0.01642 103 13 C 1S -0.00232 -0.00160 0.00232 -0.00601 0.00138 104 2S 0.00125 0.00237 -0.00724 0.01600 -0.00410 105 2PX -0.00626 0.00275 -0.00839 0.01449 -0.00285 106 2PY -0.00757 -0.00037 -0.00112 -0.00147 0.00184 107 2PZ -0.00091 -0.00219 0.01167 -0.01969 0.00129 108 3S 0.01824 0.00255 -0.00749 0.01137 0.00174 109 3PX -0.00230 0.00447 -0.00430 0.01166 -0.00524 110 3PY -0.00674 -0.00152 -0.00069 0.00822 0.00237 111 3PZ -0.00338 -0.00310 0.00600 -0.00175 -0.00097 112 4XX -0.00091 -0.00041 0.00046 0.00106 0.00006 113 4YY -0.00020 0.00002 -0.00044 0.00241 -0.00090 114 4ZZ 0.00066 -0.00071 0.00039 -0.00460 0.00118 115 4XY -0.00005 0.00011 -0.00043 0.00026 0.00006 116 4XZ -0.00083 0.00080 -0.00161 0.00571 -0.00109 117 4YZ 0.00029 -0.00005 0.00026 -0.00064 0.00024 118 14 H 1S -0.00697 0.00211 -0.00547 0.01758 -0.00282 119 2S -0.01088 0.00286 -0.00626 0.01628 -0.00553 120 15 H 1S 0.00465 -0.00263 0.00805 -0.02530 0.00456 121 2S 0.00591 -0.00281 0.01140 -0.05155 0.00981 122 16 C 1S 0.00048 -0.00135 0.00251 -0.00749 0.00026 123 2S 0.00573 0.00331 -0.00446 0.01643 -0.00225 124 2PX 0.00505 0.00010 -0.00034 -0.00554 0.00294 125 2PY 0.00098 0.00131 -0.00182 0.00836 -0.00296 126 2PZ -0.00801 -0.00447 0.00621 -0.02316 -0.00042 127 3S -0.00091 0.00485 -0.00903 0.04190 0.00883 128 3PX -0.00371 -0.00199 0.00102 -0.01623 0.00246 129 3PY -0.00287 -0.00085 0.00100 0.00751 -0.00146 130 3PZ -0.00755 -0.00127 0.00195 -0.01812 -0.00012 131 4XX 0.00068 -0.00017 0.00043 -0.00142 -0.00011 132 4YY 0.00064 0.00005 -0.00014 0.00112 -0.00098 133 4ZZ -0.00135 0.00010 -0.00004 -0.00045 0.00111 134 4XY -0.00020 -0.00010 -0.00003 0.00026 -0.00047 135 4XZ 0.00175 0.00018 -0.00024 0.00165 -0.00062 136 4YZ 0.00041 0.00019 0.00007 0.00050 -0.00021 137 17 H 1S 0.00721 0.00009 0.00017 -0.00263 0.00031 138 2S 0.01713 -0.00157 0.00337 0.00527 -0.00815 139 18 H 1S -0.00977 -0.00124 0.00104 -0.00605 0.00206 140 2S -0.01717 -0.00321 0.00341 -0.02198 0.00740 141 19 O 1S -0.00324 0.00537 -0.00687 -0.02953 -0.00841 142 2S 0.00967 -0.00988 0.01073 0.06593 0.03094 143 2PX -0.05948 0.05683 -0.12361 -0.16693 -0.10823 144 2PY -0.04326 0.02547 -0.05164 -0.09859 -0.03170 145 2PZ 0.00656 0.03477 -0.06520 -0.17837 -0.07010 146 3S 0.01363 0.01404 -0.02641 0.06860 -0.04044 147 3PX -0.04088 0.02658 -0.06226 -0.10154 -0.05727 148 3PY -0.03098 0.01946 -0.03878 -0.07144 -0.02505 149 3PZ 0.00721 0.01512 -0.02656 -0.08267 -0.04074 150 4XX 0.00016 -0.00369 0.00605 -0.00641 0.00823 151 4YY 0.00204 -0.00126 0.00120 0.00465 0.00050 152 4ZZ -0.00140 -0.00089 0.00060 0.00146 0.00487 153 4XY 0.00066 -0.00464 0.00906 0.00889 -0.00340 154 4XZ -0.00084 -0.00489 0.00780 0.00431 0.00310 155 4YZ -0.00143 -0.00277 0.00504 0.01130 -0.00410 156 20 O 1S 0.01572 -0.00177 0.00495 0.00446 -0.00162 157 2S -0.03188 0.00716 -0.01548 -0.01397 0.01727 158 2PX 0.01598 -0.01256 0.02728 -0.07078 -0.03231 159 2PY 0.02196 0.02271 -0.05458 -0.02756 0.05834 160 2PZ 0.07308 0.00200 -0.00190 0.04870 -0.05122 161 3S -0.06866 -0.00338 -0.00398 -0.01643 -0.03055 162 3PX -0.00175 -0.00941 0.02046 -0.05944 -0.01728 163 3PY 0.01053 0.01410 -0.03728 -0.01912 0.03997 164 3PZ 0.04917 0.00235 -0.00388 0.04773 -0.04114 165 4XX 0.00109 0.00027 0.00014 -0.00368 0.00416 166 4YY 0.00185 0.00139 -0.00234 -0.00091 0.00258 167 4ZZ 0.00403 0.00102 -0.00120 0.00256 0.00250 168 4XY 0.00327 0.00070 -0.00154 -0.00303 0.00608 169 4XZ 0.00123 -0.00006 0.00020 0.00117 -0.00136 170 4YZ 0.00428 0.00092 -0.00213 -0.00170 0.00473 171 21 C 1S -0.00777 -0.00316 0.00630 0.00913 -0.01013 172 2S 0.02246 0.00672 -0.01756 -0.02191 0.03219 173 2PX -0.02698 -0.01114 0.02806 0.02079 -0.01614 174 2PY -0.03201 0.00217 -0.00474 -0.03532 -0.02089 175 2PZ -0.03247 -0.00866 0.02121 0.03431 -0.02129 176 3S 0.02716 0.00988 -0.01226 -0.04432 0.05397 177 3PX -0.01775 -0.00779 0.01318 0.01209 -0.01700 178 3PY -0.02345 0.00139 -0.00393 -0.03155 -0.00043 179 3PZ -0.00698 -0.00626 0.01180 0.03282 -0.02178 180 4XX 0.00090 -0.00162 0.00400 0.00735 0.00167 181 4YY 0.00129 0.00217 -0.00464 -0.00888 -0.00517 182 4ZZ -0.00371 -0.00094 0.00176 0.00479 0.00206 183 4XY -0.00015 0.00103 -0.00239 -0.00015 0.00067 184 4XZ 0.00044 -0.00005 0.00046 0.00444 -0.00026 185 4YZ -0.00038 0.00000 0.00012 -0.00419 0.00250 186 22 H 1S -0.01728 -0.00289 0.00540 0.00914 0.00538 187 2S -0.03270 -0.00328 0.00505 -0.00170 0.00260 188 23 H 1S 0.00156 -0.00481 0.01265 0.02127 0.00579 189 2S 0.00583 -0.00436 0.01310 0.04174 -0.00554 86 87 88 89 90 86 2PZ 0.37881 87 3S -0.02415 0.30240 88 3PX -0.08371 -0.06511 0.10751 89 3PY 0.01635 -0.00109 -0.03277 0.05313 90 3PZ 0.16317 0.01251 -0.06592 0.02381 0.09326 91 4XX 0.01131 -0.01110 0.00269 0.00135 0.00336 92 4YY -0.00557 -0.00002 0.00019 -0.00171 -0.00081 93 4ZZ -0.00482 -0.00313 -0.00075 0.00225 -0.00239 94 4XY 0.01133 -0.00070 -0.00125 0.00301 0.00445 95 4XZ 0.00703 0.00261 0.00148 0.00128 -0.00019 96 4YZ 0.00937 -0.01358 0.00465 -0.00212 0.00057 97 10 H 1S -0.19076 0.13824 -0.01463 0.04025 -0.06419 98 2S -0.15449 0.05310 0.00285 0.02943 -0.05323 99 11 H 1S -0.00486 -0.02949 0.01402 0.00486 -0.00815 100 2S -0.01181 -0.02846 0.01788 0.00477 -0.01338 101 12 H 1S -0.00401 0.02037 0.00386 -0.01136 -0.00076 102 2S 0.00638 0.02622 -0.00368 -0.01245 0.00671 103 13 C 1S 0.00522 0.00606 -0.00470 0.00098 0.00664 104 2S -0.01807 -0.00124 0.01725 -0.01047 -0.00698 105 2PX -0.01389 -0.00166 0.02393 -0.00749 -0.00779 106 2PY -0.00170 0.00814 -0.00042 -0.00132 0.00013 107 2PZ 0.01865 -0.01872 -0.03174 0.02065 0.00120 108 3S -0.00090 0.00820 0.00615 -0.01295 0.00618 109 3PX 0.00415 -0.00074 0.01150 -0.00524 -0.00038 110 3PY -0.00976 0.00022 0.00630 -0.00020 -0.00481 111 3PZ 0.00681 -0.00599 -0.01038 0.00827 -0.00124 112 4XX -0.00134 0.00009 0.00074 0.00012 -0.00115 113 4YY -0.00246 -0.00193 0.00187 -0.00015 -0.00175 114 4ZZ 0.00367 0.00176 -0.00344 0.00076 0.00268 115 4XY -0.00017 -0.00003 0.00086 -0.00052 -0.00002 116 4XZ -0.00603 -0.00100 0.00534 -0.00189 -0.00366 117 4YZ 0.00063 -0.00124 -0.00131 0.00081 -0.00021 118 14 H 1S -0.01902 -0.00477 0.02014 -0.00649 -0.01303 119 2S -0.03805 -0.01425 0.02387 -0.00532 -0.02556 120 15 H 1S 0.02412 -0.00338 -0.03165 0.01292 0.01169 121 2S 0.05074 0.00315 -0.05085 0.02064 0.02778 122 16 C 1S 0.00676 0.00525 -0.00501 0.00098 0.00473 123 2S -0.01383 -0.02180 0.00780 0.00160 -0.01516 124 2PX 0.00340 -0.00052 -0.01195 0.00919 0.00205 125 2PY -0.00671 -0.00381 0.01243 -0.00419 -0.00048 126 2PZ 0.01780 0.04389 -0.01015 -0.00924 0.02306 127 3S -0.03611 -0.04199 0.02838 0.00535 -0.03137 128 3PX 0.00601 0.00318 -0.01262 0.00702 0.00619 129 3PY -0.01048 -0.00214 0.00969 -0.00077 -0.00395 130 3PZ 0.01474 0.02033 -0.00941 -0.00151 0.01530 131 4XX 0.00136 0.00139 -0.00147 0.00037 0.00129 132 4YY -0.00090 0.00026 0.00079 -0.00090 -0.00035 133 4ZZ 0.00048 -0.00033 0.00014 0.00036 -0.00008 134 4XY -0.00017 0.00040 0.00082 -0.00055 0.00005 135 4XZ -0.00135 -0.00187 0.00007 0.00044 -0.00093 136 4YZ -0.00023 -0.00164 -0.00037 0.00061 -0.00080 137 17 H 1S 0.00231 0.00045 -0.00973 0.00532 0.00139 138 2S -0.00188 0.00729 -0.00637 -0.00235 0.00013 139 18 H 1S 0.00385 0.01568 0.00285 -0.00665 0.00497 140 2S 0.01342 0.02781 -0.00370 -0.00430 0.01380 141 19 O 1S -0.02341 0.03365 0.00189 -0.00926 0.00881 142 2S 0.05397 -0.08565 -0.00925 0.02010 -0.02161 143 2PX -0.18561 -0.03606 -0.02842 -0.01431 -0.03342 144 2PY -0.06629 -0.06383 0.00555 0.04341 -0.00080 145 2PZ -0.08075 -0.07379 -0.06530 -0.02436 -0.03147 146 3S 0.04687 -0.14502 -0.00220 0.00576 -0.03622 147 3PX -0.09088 -0.00386 -0.02098 -0.00217 -0.00671 148 3PY -0.04913 -0.04535 0.00213 0.02760 -0.00143 149 3PZ -0.05661 -0.04402 -0.02602 -0.01818 -0.02935 150 4XX 0.00739 0.00707 -0.00484 0.00343 0.00474 151 4YY 0.00290 0.00255 0.00001 -0.00238 0.00049 152 4ZZ -0.00969 0.00268 0.00309 0.00096 -0.00347 153 4XY 0.01056 0.00459 0.00132 -0.00224 0.00177 154 4XZ -0.00127 0.00512 0.00089 0.00065 -0.00174 155 4YZ 0.00184 0.00392 0.00492 -0.00177 -0.00035 156 20 O 1S 0.00858 -0.01912 -0.00040 0.00866 0.00034 157 2S -0.01590 0.03953 -0.00018 -0.01381 0.00415 158 2PX 0.04711 0.05189 -0.06279 0.00293 0.01592 159 2PY -0.01344 -0.11865 0.01223 0.07006 0.02568 160 2PZ -0.05769 -0.02259 0.04580 -0.04205 -0.04494 161 3S -0.06695 0.06991 0.00817 -0.04760 -0.02588 162 3PX 0.04762 0.04012 -0.05124 0.00649 0.02007 163 3PY -0.01435 -0.07832 0.00943 0.04594 0.01465 164 3PZ -0.05147 -0.02364 0.03962 -0.03260 -0.03821 165 4XX 0.00503 0.00129 -0.00203 0.00205 0.00335 166 4YY 0.00125 -0.00668 -0.00009 0.00370 0.00190 167 4ZZ -0.00056 -0.00190 0.00056 0.00107 -0.00081 168 4XY 0.00086 0.00119 -0.00307 0.00152 0.00019 169 4XZ 0.00027 -0.00024 0.00084 0.00009 0.00043 170 4YZ -0.00040 -0.00089 -0.00049 0.00056 -0.00013 171 21 C 1S 0.00381 0.00669 0.00601 -0.00710 0.00104 172 2S -0.01021 -0.01117 -0.01084 0.01566 0.00196 173 2PX 0.02271 0.04028 0.01474 -0.00225 0.01112 174 2PY -0.03815 0.01437 -0.02863 -0.02780 -0.02414 175 2PZ 0.00269 0.03383 0.02618 -0.00358 -0.00501 176 3S -0.00799 0.00698 -0.01789 0.02482 0.01202 177 3PX 0.01129 0.01714 0.00544 -0.00312 0.00396 178 3PY -0.03294 0.00616 -0.00959 -0.00233 -0.00879 179 3PZ -0.00871 0.00195 0.02105 -0.01080 -0.01370 180 4XX 0.00611 0.00033 0.00299 -0.00046 0.00146 181 4YY -0.00719 -0.00421 -0.00355 -0.00211 -0.00332 182 4ZZ 0.00340 0.00360 0.00141 0.00190 0.00199 183 4XY -0.00422 -0.00110 0.00345 0.00190 0.00079 184 4XZ 0.00260 -0.00244 0.00084 -0.00049 0.00028 185 4YZ 0.00145 -0.00005 -0.00061 0.00299 0.00240 186 22 H 1S 0.00812 0.02075 0.00568 0.00940 0.00565 187 2S 0.02480 0.03060 -0.00489 0.01305 0.01770 188 23 H 1S 0.01276 0.00897 0.01225 0.00075 0.00418 189 2S 0.00479 -0.00498 0.02404 -0.00973 -0.00721 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00081 0.00124 93 4ZZ -0.00057 -0.00025 0.00166 94 4XY 0.00068 -0.00016 -0.00042 0.00146 95 4XZ 0.00036 -0.00086 0.00048 0.00038 0.00147 96 4YZ 0.00059 -0.00001 -0.00006 0.00045 0.00023 97 10 H 1S -0.01030 -0.00133 0.00727 -0.00491 0.00219 98 2S -0.00710 -0.00114 0.00780 -0.00503 0.00106 99 11 H 1S 0.00033 0.00113 -0.00055 -0.00137 -0.00012 100 2S -0.00067 0.00161 -0.00050 -0.00017 0.00046 101 12 H 1S -0.00022 0.00017 -0.00023 -0.00116 -0.00024 102 2S 0.00028 0.00015 -0.00083 -0.00147 -0.00089 103 13 C 1S -0.00063 0.00003 -0.00062 0.00037 0.00066 104 2S 0.00056 -0.00028 0.00051 -0.00055 -0.00101 105 2PX 0.00092 -0.00017 0.00050 0.00007 -0.00114 106 2PY -0.00003 -0.00039 -0.00048 0.00037 -0.00007 107 2PZ -0.00036 0.00086 -0.00154 0.00068 0.00209 108 3S 0.00265 -0.00173 0.00032 -0.00252 -0.00127 109 3PX 0.00163 -0.00055 -0.00056 0.00074 -0.00019 110 3PY 0.00103 -0.00030 -0.00096 0.00040 -0.00011 111 3PZ 0.00221 -0.00003 -0.00250 0.00078 0.00054 112 4XX -0.00015 0.00004 0.00005 0.00009 0.00012 113 4YY -0.00006 0.00009 0.00005 -0.00006 0.00001 114 4ZZ 0.00024 -0.00008 -0.00017 -0.00003 -0.00016 115 4XY 0.00009 -0.00002 0.00000 0.00001 -0.00005 116 4XZ -0.00014 0.00004 0.00017 -0.00001 -0.00002 117 4YZ 0.00006 -0.00002 -0.00005 0.00004 0.00003 118 14 H 1S -0.00031 0.00002 0.00078 0.00019 -0.00020 119 2S -0.00458 0.00153 0.00304 0.00010 0.00037 120 15 H 1S 0.00042 -0.00006 -0.00121 0.00009 0.00067 121 2S 0.00044 -0.00015 -0.00139 0.00071 0.00051 122 16 C 1S 0.00003 -0.00008 -0.00049 0.00020 0.00000 123 2S 0.00002 0.00002 0.00104 -0.00069 -0.00019 124 2PX -0.00010 -0.00039 0.00049 -0.00069 -0.00064 125 2PY -0.00020 0.00053 0.00051 0.00008 0.00001 126 2PZ -0.00037 0.00052 -0.00123 0.00080 0.00047 127 3S -0.00109 0.00032 0.00204 0.00000 0.00124 128 3PX -0.00048 0.00016 0.00013 -0.00060 -0.00079 129 3PY -0.00025 0.00050 0.00008 0.00040 0.00020 130 3PZ -0.00021 0.00046 -0.00077 0.00015 -0.00018 131 4XX 0.00000 0.00000 -0.00004 -0.00007 -0.00003 132 4YY 0.00006 -0.00001 -0.00001 -0.00012 -0.00006 133 4ZZ 0.00003 -0.00001 -0.00004 0.00024 0.00009 134 4XY 0.00005 0.00002 -0.00004 0.00000 -0.00003 135 4XZ 0.00004 -0.00006 0.00010 -0.00029 -0.00008 136 4YZ -0.00002 0.00002 0.00001 -0.00005 0.00005 137 17 H 1S 0.00007 -0.00031 0.00031 -0.00088 -0.00045 138 2S 0.00073 -0.00071 0.00002 -0.00118 -0.00037 139 18 H 1S -0.00012 0.00033 -0.00055 0.00128 0.00051 140 2S 0.00000 0.00033 -0.00111 0.00256 0.00036 141 19 O 1S -0.00408 0.00187 -0.00015 -0.00471 -0.00482 142 2S 0.01018 -0.00417 0.00085 0.01094 0.01112 143 2PX 0.00967 0.00838 -0.01394 -0.00470 -0.02047 144 2PY -0.01246 0.01669 -0.00483 0.01115 -0.01396 145 2PZ -0.02966 0.00734 0.02319 -0.01508 -0.00360 146 3S 0.00915 -0.00037 -0.00054 0.01372 0.00833 147 3PX 0.00838 0.00484 -0.01121 -0.00028 -0.01239 148 3PY -0.00826 0.01108 -0.00302 0.00645 -0.00951 149 3PZ -0.02041 0.00453 0.01586 -0.00909 -0.00057 150 4XX -0.00053 -0.00009 0.00032 0.00036 0.00026 151 4YY 0.00073 -0.00086 0.00021 -0.00086 0.00067 152 4ZZ -0.00006 0.00012 -0.00011 0.00000 -0.00029 153 4XY -0.00044 -0.00033 0.00031 0.00003 0.00095 154 4XZ 0.00015 -0.00020 -0.00014 0.00023 0.00045 155 4YZ 0.00104 -0.00016 -0.00112 0.00036 0.00013 156 20 O 1S 0.00017 -0.00113 -0.00041 0.00019 0.00019 157 2S -0.00013 0.00172 0.00103 -0.00005 -0.00040 158 2PX 0.00181 -0.00322 -0.00311 0.00571 -0.00061 159 2PY -0.00128 0.00525 0.00022 -0.00352 -0.00129 160 2PZ -0.00149 -0.00191 0.00376 0.00395 0.00219 161 3S -0.00333 0.00284 0.00163 -0.00090 -0.00219 162 3PX 0.00099 -0.00167 -0.00235 0.00407 -0.00033 163 3PY -0.00137 0.00393 0.00031 -0.00219 -0.00114 164 3PZ -0.00131 -0.00071 0.00284 0.00122 0.00133 165 4XX -0.00005 0.00009 -0.00001 0.00046 0.00004 166 4YY 0.00012 0.00005 0.00004 -0.00039 0.00013 167 4ZZ 0.00028 -0.00010 -0.00004 0.00010 -0.00003 168 4XY 0.00034 -0.00045 0.00018 0.00033 0.00009 169 4XZ -0.00007 0.00027 -0.00014 -0.00002 -0.00007 170 4YZ 0.00012 -0.00028 0.00037 0.00037 0.00016 171 21 C 1S -0.00035 0.00097 -0.00113 0.00146 -0.00001 172 2S 0.00108 -0.00241 0.00264 -0.00346 0.00075 173 2PX -0.00362 0.00310 -0.00371 0.00387 -0.00315 174 2PY -0.00023 -0.00266 0.00408 -0.00847 0.00029 175 2PZ -0.00250 0.00292 -0.00353 0.00433 -0.00326 176 3S -0.00051 -0.00181 0.00211 -0.00259 -0.00120 177 3PX 0.00005 0.00128 -0.00287 0.00192 -0.00119 178 3PY -0.00246 0.00101 0.00153 -0.00349 -0.00166 179 3PZ -0.00320 0.00132 0.00096 0.00042 0.00022 180 4XX -0.00073 -0.00007 0.00058 -0.00016 0.00060 181 4YY -0.00023 0.00019 0.00040 -0.00003 -0.00024 182 4ZZ 0.00112 -0.00013 -0.00110 0.00034 -0.00016 183 4XY 0.00018 0.00054 -0.00069 0.00038 -0.00063 184 4XZ 0.00044 -0.00030 0.00005 -0.00031 0.00052 185 4YZ -0.00103 0.00052 0.00028 0.00013 -0.00022 186 22 H 1S 0.00242 0.00013 -0.00360 0.00183 -0.00183 187 2S 0.00650 0.00011 -0.00765 0.00380 -0.00289 188 23 H 1S -0.00346 0.00043 0.00137 -0.00038 0.00037 189 2S -0.00561 0.00070 0.00375 -0.00106 0.00177 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S -0.01375 0.21549 98 2S -0.00999 0.15285 0.12397 99 11 H 1S 0.00127 -0.00805 -0.00435 0.21714 100 2S 0.00062 -0.00416 -0.00116 0.17586 0.16496 101 12 H 1S 0.00057 -0.00202 -0.00285 0.00159 -0.00152 102 2S 0.00104 -0.00894 -0.01062 -0.00152 -0.00431 103 13 C 1S -0.00023 0.00045 0.00048 0.01166 0.01409 104 2S 0.00046 0.00109 0.00573 -0.02374 -0.02635 105 2PX -0.00049 0.00161 0.00505 0.00668 0.01507 106 2PY -0.00025 0.00109 -0.00098 -0.03133 -0.05917 107 2PZ -0.00104 -0.00103 -0.00802 0.03239 0.06668 108 3S 0.00140 -0.00629 -0.00089 -0.06426 -0.06879 109 3PX -0.00029 -0.00653 -0.00371 0.00613 0.00961 110 3PY -0.00086 0.00366 0.00287 -0.00754 -0.01769 111 3PZ -0.00121 -0.00270 -0.00756 0.02545 0.03802 112 4XX -0.00013 0.00098 0.00068 -0.00156 -0.00043 113 4YY 0.00004 0.00039 0.00064 0.00650 0.00718 114 4ZZ 0.00000 -0.00090 -0.00135 -0.00183 -0.00457 115 4XY 0.00000 -0.00011 0.00020 -0.00121 -0.00058 116 4XZ -0.00001 0.00130 0.00175 -0.00093 -0.00158 117 4YZ -0.00004 -0.00010 -0.00041 -0.00478 -0.00206 118 14 H 1S -0.00044 0.00507 0.00721 -0.01340 -0.00728 119 2S 0.00013 0.01532 0.01712 -0.01059 -0.00005 120 15 H 1S -0.00002 -0.00511 -0.00977 -0.00897 -0.00496 121 2S -0.00017 -0.01065 -0.01718 -0.00566 -0.00227 122 16 C 1S -0.00011 -0.00132 -0.00232 -0.00717 -0.00907 123 2S 0.00086 0.00099 0.00125 0.01458 0.01876 124 2PX 0.00045 -0.00111 -0.00626 -0.00152 -0.00485 125 2PY -0.00028 0.00171 0.00757 0.03618 0.06045 126 2PZ -0.00108 -0.00124 -0.00090 -0.00434 -0.01993 127 3S -0.00020 0.01424 0.01824 0.04598 0.05206 128 3PX -0.00027 0.00071 -0.00230 -0.00397 -0.00611 129 3PY -0.00075 0.00473 0.00674 0.03698 0.04915 130 3PZ -0.00029 -0.00305 -0.00337 -0.00019 -0.00658 131 4XX 0.00007 -0.00050 -0.00091 -0.00081 -0.00228 132 4YY 0.00013 -0.00037 -0.00020 -0.00011 0.00023 133 4ZZ -0.00020 0.00053 0.00066 -0.00001 0.00044 134 4XY -0.00001 -0.00014 0.00005 0.00029 0.00036 135 4XZ 0.00030 -0.00044 -0.00083 -0.00020 -0.00043 136 4YZ 0.00005 -0.00009 -0.00029 0.00198 0.00306 137 17 H 1S 0.00090 -0.00257 -0.00697 -0.00724 -0.01829 138 2S 0.00185 -0.00622 -0.01089 -0.01153 -0.02512 139 18 H 1S -0.00126 0.00248 0.00465 -0.00529 -0.01306 140 2S -0.00282 0.00447 0.00591 -0.01225 -0.01808 141 19 O 1S -0.00418 0.01458 0.01571 0.00030 -0.00252 142 2S 0.00916 -0.02981 -0.03187 -0.00116 0.00539 143 2PX -0.01403 0.01400 0.01597 0.00314 -0.00053 144 2PY 0.00988 -0.01736 -0.02197 -0.00246 0.00904 145 2PZ 0.00086 0.04333 0.07309 -0.00083 -0.00038 146 3S 0.01643 -0.07740 -0.06865 0.00162 0.01044 147 3PX -0.00876 0.00237 -0.00175 0.00071 -0.00212 148 3PY 0.00553 -0.00923 -0.01054 -0.00217 0.00531 149 3PZ 0.00239 0.03206 0.04918 0.00107 0.00268 150 4XX -0.00009 0.00288 0.00109 -0.00078 -0.00088 151 4YY -0.00082 0.00091 0.00186 0.00045 -0.00030 152 4ZZ -0.00035 0.00570 0.00403 -0.00011 0.00018 153 4XY 0.00054 -0.00313 -0.00327 -0.00008 0.00009 154 4XZ -0.00007 0.00366 0.00123 -0.00013 0.00014 155 4YZ 0.00011 -0.00319 -0.00428 0.00054 0.00048 156 20 O 1S 0.00025 -0.00352 -0.00324 0.00027 0.00064 157 2S -0.00048 0.00990 0.00967 -0.00065 -0.00182 158 2PX 0.00497 -0.02878 -0.05949 -0.00043 0.00851 159 2PY -0.00300 0.01996 0.04326 -0.00414 -0.00308 160 2PZ 0.00360 -0.00586 0.00657 0.00615 0.00135 161 3S -0.00023 0.01898 0.01363 -0.00284 -0.00272 162 3PX 0.00223 -0.02013 -0.04089 0.00000 0.00714 163 3PY -0.00193 0.01569 0.03097 -0.00403 -0.00308 164 3PZ 0.00308 -0.00329 0.00722 0.00529 0.00040 165 4XX -0.00020 -0.00004 0.00016 -0.00014 0.00008 166 4YY -0.00029 0.00060 0.00203 0.00004 -0.00003 167 4ZZ 0.00046 -0.00074 -0.00140 0.00006 -0.00024 168 4XY 0.00023 0.00076 -0.00066 -0.00017 0.00002 169 4XZ 0.00020 -0.00092 -0.00084 0.00000 -0.00006 170 4YZ -0.00002 0.00110 0.00143 -0.00008 -0.00028 171 21 C 1S 0.00168 -0.00735 -0.00777 0.00003 0.00032 172 2S -0.00394 0.02026 0.02246 -0.00057 -0.00251 173 2PX 0.00431 -0.01911 -0.02697 -0.00048 0.00236 174 2PY -0.00716 0.03007 0.03202 0.00079 -0.00311 175 2PZ 0.00376 -0.01935 -0.03246 0.00234 0.00527 176 3S -0.00486 0.02999 0.02716 -0.00148 -0.00319 177 3PX 0.00177 -0.01339 -0.01775 -0.00031 0.00077 178 3PY -0.00356 0.02407 0.02345 -0.00086 -0.00100 179 3PZ 0.00290 -0.00663 -0.00697 0.00146 0.00219 180 4XX 0.00033 -0.00057 0.00090 -0.00016 -0.00032 181 4YY 0.00008 0.00081 0.00129 0.00008 0.00021 182 4ZZ -0.00022 -0.00195 -0.00371 0.00006 0.00022 183 4XY -0.00005 -0.00002 0.00015 0.00003 -0.00011 184 4XZ -0.00015 -0.00069 0.00044 0.00021 0.00000 185 4YZ 0.00040 0.00063 0.00038 -0.00029 0.00036 186 22 H 1S -0.00070 -0.00729 -0.01728 0.00045 0.00163 187 2S -0.00148 -0.01840 -0.03271 0.00001 0.00218 188 23 H 1S 0.00170 -0.00083 0.00157 -0.00050 -0.00051 189 2S 0.00353 -0.00207 0.00584 0.00055 0.00035 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.17586 0.16496 103 13 C 1S -0.00717 -0.00907 2.05092 104 2S 0.01458 0.01876 -0.05341 0.30682 105 2PX -0.00152 -0.00485 -0.00090 0.00094 0.41187 106 2PY -0.03618 -0.06045 -0.00199 0.00122 0.00499 107 2PZ -0.00435 -0.01995 -0.00339 0.00249 -0.00313 108 3S 0.04598 0.05206 -0.18586 0.27976 -0.00647 109 3PX -0.00396 -0.00610 -0.00226 0.00385 0.18595 110 3PY -0.03698 -0.04915 0.00044 0.00253 -0.00076 111 3PZ -0.00020 -0.00659 -0.00163 0.00937 0.00744 112 4XX -0.00081 -0.00228 -0.01787 0.00019 0.01072 113 4YY -0.00011 0.00023 -0.01551 -0.00514 0.00056 114 4ZZ -0.00001 0.00044 -0.01630 -0.00351 -0.01053 115 4XY -0.00030 -0.00036 -0.00055 0.00106 0.01581 116 4XZ -0.00020 -0.00044 0.00050 -0.00110 0.01495 117 4YZ -0.00198 -0.00306 -0.00140 0.00268 0.00004 118 14 H 1S -0.00724 -0.01829 -0.05307 0.10305 0.24406 119 2S -0.01154 -0.02513 -0.00470 0.02007 0.21324 120 15 H 1S -0.00529 -0.01306 -0.05287 0.10195 -0.18023 121 2S -0.01224 -0.01807 -0.00700 0.02105 -0.16492 122 16 C 1S 0.01166 0.01409 0.01015 -0.01940 0.00027 123 2S -0.02374 -0.02636 -0.01940 0.03034 -0.00112 124 2PX 0.00669 0.01509 0.00027 -0.00113 -0.00075 125 2PY 0.03133 0.05915 -0.06234 0.12842 0.00198 126 2PZ 0.03240 0.06669 0.00368 -0.00766 0.00493 127 3S -0.06427 -0.06879 0.00627 0.00956 0.00446 128 3PX 0.00614 0.00962 0.00051 -0.00149 -0.00514 129 3PY 0.00753 0.01769 -0.01397 0.04158 0.00014 130 3PZ 0.02545 0.03802 0.00321 -0.00962 -0.00073 131 4XX -0.00156 -0.00043 0.00206 -0.00506 -0.00024 132 4YY 0.00650 0.00718 -0.00682 0.01180 -0.00037 133 4ZZ -0.00183 -0.00457 0.00208 -0.00477 0.00063 134 4XY 0.00121 0.00058 0.00001 -0.00002 0.01155 135 4XZ -0.00093 -0.00158 -0.00011 0.00018 -0.00063 136 4YZ 0.00479 0.00206 -0.00032 0.00030 -0.00043 137 17 H 1S -0.01340 -0.00728 0.00761 -0.01999 -0.02272 138 2S -0.01058 -0.00004 0.00792 -0.01755 -0.04408 139 18 H 1S -0.00897 -0.00497 0.00840 -0.02009 0.01884 140 2S -0.00567 -0.00228 0.01010 -0.02085 0.03500 141 19 O 1S 0.00027 0.00064 -0.00055 0.00098 0.00448 142 2S -0.00065 -0.00182 0.00228 -0.00252 -0.00961 143 2PX -0.00042 0.00851 -0.00379 0.01216 0.01821 144 2PY 0.00413 0.00308 0.00114 0.00118 -0.00505 145 2PZ 0.00615 0.00134 0.00311 -0.00877 -0.02212 146 3S -0.00284 -0.00272 -0.00116 -0.00488 -0.02702 147 3PX 0.00000 0.00714 -0.00096 0.00699 0.01208 148 3PY 0.00403 0.00308 0.00086 0.00248 0.00199 149 3PZ 0.00529 0.00040 0.00116 -0.00346 -0.01267 150 4XX -0.00014 0.00008 0.00046 -0.00072 -0.00018 151 4YY 0.00004 -0.00003 0.00040 -0.00042 -0.00023 152 4ZZ 0.00006 -0.00024 0.00021 0.00056 0.00142 153 4XY 0.00017 -0.00002 0.00008 -0.00060 -0.00078 154 4XZ 0.00000 -0.00006 0.00030 -0.00048 -0.00179 155 4YZ 0.00008 0.00028 -0.00031 0.00067 0.00146 156 20 O 1S 0.00030 -0.00252 0.00035 -0.00090 -0.00001 157 2S -0.00116 0.00539 -0.00036 0.00121 0.00059 158 2PX 0.00313 -0.00053 0.00404 -0.00893 0.00208 159 2PY 0.00246 -0.00903 0.00108 -0.00204 -0.00350 160 2PZ -0.00082 -0.00039 -0.00486 0.01105 0.00420 161 3S 0.00162 0.01044 -0.00302 0.00783 -0.00133 162 3PX 0.00071 -0.00212 0.00391 -0.00955 0.00212 163 3PY 0.00216 -0.00530 0.00036 -0.00119 -0.00402 164 3PZ 0.00107 0.00268 -0.00479 0.00936 0.00351 165 4XX -0.00078 -0.00088 0.00039 -0.00038 0.00086 166 4YY 0.00045 -0.00030 0.00020 -0.00039 -0.00015 167 4ZZ -0.00011 0.00018 0.00013 0.00006 -0.00014 168 4XY 0.00008 -0.00009 0.00012 -0.00032 0.00017 169 4XZ -0.00013 0.00014 -0.00004 0.00003 -0.00017 170 4YZ -0.00054 -0.00048 -0.00012 0.00006 -0.00007 171 21 C 1S 0.00003 0.00032 -0.00065 0.00136 0.00329 172 2S -0.00057 -0.00250 0.00156 -0.00373 -0.00907 173 2PX -0.00048 0.00236 -0.00190 0.00416 0.00787 174 2PY -0.00079 0.00310 -0.00001 -0.00040 -0.00185 175 2PZ 0.00233 0.00527 0.00281 -0.00423 -0.01834 176 3S -0.00148 -0.00318 0.00356 -0.00478 -0.01119 177 3PX -0.00031 0.00077 0.00052 -0.00167 -0.00735 178 3PY 0.00086 0.00099 -0.00086 0.00110 0.00496 179 3PZ 0.00146 0.00219 0.00189 -0.00207 -0.01920 180 4XX -0.00016 -0.00032 -0.00032 0.00025 0.00064 181 4YY 0.00008 0.00021 -0.00006 0.00027 0.00022 182 4ZZ 0.00006 0.00022 0.00026 -0.00041 -0.00038 183 4XY -0.00003 0.00011 -0.00015 0.00060 0.00009 184 4XZ 0.00021 0.00000 0.00001 -0.00004 -0.00050 185 4YZ 0.00029 -0.00036 0.00031 -0.00062 -0.00027 186 22 H 1S 0.00045 0.00163 0.00270 -0.00473 -0.00805 187 2S 0.00001 0.00218 -0.00010 -0.00130 0.01067 188 23 H 1S -0.00049 -0.00051 -0.00148 0.00243 0.00373 189 2S 0.00055 0.00036 -0.00291 0.00564 0.00935 106 107 108 109 110 106 2PY 0.38124 107 2PZ 0.00574 0.38896 108 3S -0.00793 -0.02478 0.30210 109 3PX 0.00355 0.00071 -0.00137 0.08585 110 3PY 0.17352 0.00966 -0.00729 0.00186 0.08588 111 3PZ 0.00608 0.17988 -0.00700 0.00654 0.00766 112 4XX 0.01029 0.01116 -0.00035 0.00492 0.00456 113 4YY -0.01508 -0.00103 -0.00513 0.00020 -0.00601 114 4ZZ 0.00819 -0.00580 -0.00015 -0.00477 0.00318 115 4XY 0.00029 -0.00039 0.00117 0.00724 -0.00004 116 4XZ 0.00053 -0.01186 -0.00235 0.00665 -0.00025 117 4YZ 0.00068 0.01284 0.00250 0.00017 0.00091 118 14 H 1S 0.09284 0.06750 0.08095 0.11187 0.04140 119 2S 0.07583 0.05575 -0.00680 0.09432 0.02999 120 15 H 1S 0.08044 0.17920 0.09108 -0.07907 0.04179 121 2S 0.06620 0.15935 0.01901 -0.07321 0.03399 122 16 C 1S 0.06234 0.00369 0.00627 0.00051 0.01397 123 2S -0.12841 -0.00769 0.00956 -0.00149 -0.04158 124 2PX -0.00196 0.00493 0.00446 -0.00514 -0.00013 125 2PY -0.31488 -0.00215 0.12580 0.00286 -0.14639 126 2PZ 0.00208 0.00695 -0.00423 -0.00109 -0.01480 127 3S -0.12580 -0.00425 -0.03255 0.00253 -0.03364 128 3PX -0.00285 -0.00110 0.00252 -0.00533 -0.00180 129 3PY -0.14639 0.01477 0.03364 0.00180 -0.06475 130 3PZ -0.00209 -0.00676 -0.00815 -0.00275 -0.00907 131 4XX 0.00708 0.00044 -0.00420 -0.00048 0.00296 132 4YY -0.00827 0.00046 0.01297 -0.00018 -0.00461 133 4ZZ 0.00813 0.00082 -0.00656 0.00073 0.00444 134 4XY 0.00033 -0.00029 0.00016 0.00535 -0.00021 135 4XZ 0.00060 0.00059 0.00163 -0.00063 0.00052 136 4YZ 0.00007 0.01048 0.00039 -0.00012 0.00009 137 17 H 1S 0.02939 -0.00277 -0.01940 -0.01473 0.01812 138 2S 0.05181 -0.00221 -0.00378 -0.02328 0.02464 139 18 H 1S 0.02735 -0.01614 -0.03336 0.00937 0.01272 140 2S 0.05263 -0.02229 -0.03229 0.01823 0.02122 141 19 O 1S 0.00124 -0.00165 0.00837 0.00231 0.00265 142 2S -0.00340 0.00099 -0.01856 -0.00415 -0.00504 143 2PX 0.00615 -0.00593 0.01249 0.01346 0.01906 144 2PY -0.00451 -0.00074 -0.03111 -0.01809 -0.00893 145 2PZ -0.00844 -0.00282 -0.02062 -0.03043 -0.03008 146 3S -0.00435 0.01800 -0.02749 -0.01420 -0.00734 147 3PX 0.00447 -0.00653 0.00874 0.01046 0.01350 148 3PY -0.00334 -0.00534 -0.01881 -0.00958 -0.00611 149 3PZ -0.00584 -0.00685 -0.01343 -0.01984 -0.02006 150 4XX -0.00039 0.00000 -0.00045 -0.00034 -0.00079 151 4YY 0.00003 -0.00064 0.00149 0.00081 0.00051 152 4ZZ 0.00010 -0.00159 -0.00030 0.00048 0.00047 153 4XY -0.00045 0.00066 -0.00034 -0.00029 -0.00084 154 4XZ -0.00033 0.00045 -0.00070 -0.00073 0.00010 155 4YZ 0.00046 0.00005 0.00142 0.00148 0.00138 156 20 O 1S 0.00021 0.00074 -0.00140 0.00066 0.00032 157 2S -0.00149 -0.00001 0.00520 -0.00116 -0.00170 158 2PX -0.00085 0.00993 -0.02579 0.00457 -0.00796 159 2PY 0.00314 0.00004 -0.00375 -0.01138 0.00147 160 2PZ -0.00132 -0.00777 0.01643 0.00984 0.00790 161 3S 0.00365 -0.01229 0.00764 -0.00274 0.00055 162 3PX -0.00074 0.01197 -0.02368 0.00319 -0.00614 163 3PY 0.00359 -0.00176 -0.00329 -0.00886 0.00121 164 3PZ -0.00254 -0.00680 0.01703 0.00549 0.00421 165 4XX -0.00007 0.00102 -0.00092 0.00070 0.00017 166 4YY -0.00010 0.00069 -0.00005 -0.00042 -0.00011 167 4ZZ -0.00042 -0.00005 0.00064 -0.00017 -0.00046 168 4XY 0.00007 0.00049 -0.00066 0.00030 -0.00028 169 4XZ -0.00007 -0.00004 0.00026 -0.00021 -0.00025 170 4YZ -0.00019 0.00002 0.00011 0.00039 0.00016 171 21 C 1S 0.00005 0.00042 0.00215 0.00092 0.00061 172 2S 0.00032 -0.00083 -0.00212 -0.00274 -0.00100 173 2PX -0.00096 0.00238 0.00323 0.00253 0.00028 174 2PY 0.00005 -0.00246 0.00569 -0.00021 -0.00102 175 2PZ -0.00433 -0.00496 -0.01752 -0.00968 -0.00548 176 3S -0.00019 -0.00240 -0.00295 -0.00371 -0.00052 177 3PX 0.00476 0.00093 -0.00222 -0.00300 0.00296 178 3PY 0.00071 -0.00067 0.00041 -0.00015 -0.00061 179 3PZ -0.00415 -0.00710 -0.00572 -0.01056 -0.00459 180 4XX -0.00036 0.00001 0.00118 -0.00002 -0.00041 181 4YY -0.00026 -0.00012 -0.00037 -0.00006 -0.00036 182 4ZZ 0.00035 -0.00005 -0.00068 0.00030 0.00068 183 4XY 0.00014 -0.00029 0.00087 0.00002 0.00095 184 4XZ -0.00006 0.00002 0.00079 -0.00006 0.00017 185 4YZ -0.00019 0.00046 -0.00190 -0.00109 -0.00100 186 22 H 1S 0.00102 -0.00060 -0.01212 -0.00232 -0.00034 187 2S 0.00203 0.00672 -0.00944 0.00804 0.00285 188 23 H 1S -0.00104 0.00045 0.00559 0.00050 -0.00113 189 2S -0.00523 -0.00186 0.00914 0.00123 -0.00426 111 112 113 114 115 111 3PZ 0.09074 112 4XX 0.00529 0.00113 113 4YY -0.00086 -0.00033 0.00121 114 4ZZ -0.00238 -0.00017 -0.00033 0.00105 115 4XY 0.00023 0.00040 -0.00003 -0.00038 0.00096 116 4XZ -0.00508 0.00023 0.00007 -0.00033 0.00054 117 4YZ 0.00612 0.00042 -0.00025 -0.00018 0.00004 118 14 H 1S 0.03913 0.01149 -0.00486 -0.00663 0.01023 119 2S 0.02565 0.01044 -0.00282 -0.00648 0.00917 120 15 H 1S 0.08296 0.00243 -0.00576 0.00363 -0.00695 121 2S 0.07122 0.00131 -0.00434 0.00446 -0.00698 122 16 C 1S 0.00321 0.00206 -0.00682 0.00208 -0.00001 123 2S -0.00963 -0.00506 0.01180 -0.00477 0.00002 124 2PX -0.00074 -0.00023 -0.00037 0.00063 -0.01155 125 2PY 0.00206 -0.00708 0.00827 -0.00813 0.00033 126 2PZ -0.00677 0.00043 0.00046 0.00082 0.00029 127 3S -0.00816 -0.00420 0.01297 -0.00656 -0.00016 128 3PX -0.00276 -0.00048 -0.00018 0.00073 -0.00535 129 3PY 0.00906 -0.00296 0.00461 -0.00444 -0.00021 130 3PZ -0.00863 -0.00045 0.00072 0.00072 -0.00024 131 4XX -0.00045 0.00013 -0.00014 0.00028 -0.00031 132 4YY 0.00072 -0.00014 -0.00006 -0.00018 0.00002 133 4ZZ 0.00072 0.00028 -0.00018 0.00010 0.00028 134 4XY 0.00024 0.00031 -0.00002 -0.00028 0.00089 135 4XZ 0.00015 -0.00004 -0.00013 0.00008 -0.00042 136 4YZ 0.00526 0.00030 -0.00010 -0.00016 -0.00003 137 17 H 1S -0.00845 -0.00095 0.00174 0.00161 -0.00762 138 2S -0.00581 -0.00070 -0.00149 0.00325 -0.00741 139 18 H 1S -0.01224 0.00038 0.00276 -0.00025 0.00568 140 2S -0.01141 0.00188 -0.00032 0.00040 0.00580 141 19 O 1S 0.00095 0.00014 -0.00007 0.00013 0.00014 142 2S -0.00118 -0.00029 0.00012 -0.00040 -0.00034 143 2PX 0.02776 -0.00093 -0.00022 0.00224 0.00076 144 2PY -0.01363 -0.00024 0.00054 0.00010 -0.00014 145 2PZ -0.04821 0.00025 0.00078 -0.00182 -0.00109 146 3S 0.00314 -0.00059 0.00044 -0.00016 -0.00080 147 3PX 0.01961 -0.00078 -0.00045 0.00192 0.00051 148 3PY -0.01099 -0.00013 0.00037 -0.00007 0.00004 149 3PZ -0.03601 0.00032 0.00083 -0.00189 -0.00072 150 4XX -0.00089 -0.00003 -0.00008 0.00010 -0.00001 151 4YY 0.00054 -0.00002 -0.00001 0.00000 -0.00003 152 4ZZ -0.00017 0.00005 0.00006 -0.00010 0.00003 153 4XY -0.00070 0.00005 0.00001 -0.00010 -0.00004 154 4XZ 0.00054 -0.00003 0.00002 0.00001 -0.00007 155 4YZ 0.00194 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00119 0.00004 -0.00004 -0.00007 -0.00020 157 2S -0.00313 -0.00018 0.00000 0.00014 0.00047 158 2PX 0.00206 0.00035 0.00056 0.00002 -0.00080 159 2PY -0.00662 -0.00002 -0.00024 0.00066 -0.00022 160 2PZ 0.00188 -0.00015 -0.00030 -0.00126 0.00112 161 3S -0.01042 -0.00035 0.00020 -0.00016 0.00093 162 3PX 0.00362 0.00055 0.00032 0.00000 -0.00060 163 3PY -0.00583 0.00000 -0.00020 0.00047 -0.00006 164 3PZ -0.00022 -0.00026 -0.00007 -0.00093 0.00079 165 4XX 0.00061 0.00007 -0.00005 -0.00002 0.00004 166 4YY 0.00010 0.00001 -0.00003 0.00003 0.00000 167 4ZZ 0.00006 -0.00005 0.00001 0.00004 -0.00004 168 4XY 0.00015 0.00001 0.00001 0.00001 -0.00002 169 4XZ -0.00019 -0.00001 -0.00001 0.00001 0.00005 170 4YZ 0.00026 0.00000 -0.00005 0.00000 0.00005 171 21 C 1S -0.00086 -0.00002 0.00007 -0.00007 0.00013 172 2S 0.00004 -0.00013 -0.00026 0.00031 -0.00022 173 2PX -0.00164 -0.00008 0.00029 -0.00045 0.00040 174 2PY -0.00025 -0.00010 0.00006 0.00004 -0.00023 175 2PZ 0.00069 -0.00011 0.00016 0.00025 -0.00062 176 3S 0.00040 -0.00031 -0.00036 0.00070 -0.00022 177 3PX 0.00092 -0.00023 -0.00004 0.00033 0.00002 178 3PY -0.00171 0.00022 0.00001 -0.00011 0.00030 179 3PZ -0.00645 -0.00043 0.00024 -0.00014 -0.00032 180 4XX -0.00132 0.00004 0.00000 -0.00014 0.00004 181 4YY -0.00059 -0.00002 0.00003 -0.00003 0.00002 182 4ZZ 0.00184 -0.00001 -0.00002 0.00014 -0.00004 183 4XY 0.00079 -0.00006 -0.00003 0.00009 0.00003 184 4XZ 0.00014 -0.00002 0.00000 0.00001 0.00000 185 4YZ -0.00153 0.00005 0.00004 -0.00005 -0.00003 186 22 H 1S 0.00659 0.00011 -0.00020 0.00062 -0.00045 187 2S 0.01558 0.00053 -0.00023 0.00073 -0.00022 188 23 H 1S -0.00515 0.00001 0.00012 -0.00060 0.00026 189 2S -0.01008 0.00014 0.00038 -0.00132 0.00035 116 117 118 119 120 116 4XZ 0.00130 117 4YZ -0.00042 0.00091 118 14 H 1S 0.00742 0.00360 0.21593 119 2S 0.00856 0.00244 0.16993 0.16628 120 15 H 1S -0.01312 0.00750 -0.02500 -0.05356 0.21529 121 2S -0.01252 0.00650 -0.05205 -0.06141 0.17308 122 16 C 1S -0.00011 0.00032 0.00761 0.00792 0.00840 123 2S 0.00018 -0.00030 -0.02000 -0.01756 -0.02009 124 2PX -0.00064 0.00043 -0.02272 -0.04406 0.01885 125 2PY -0.00060 0.00007 -0.02939 -0.05181 -0.02734 126 2PZ 0.00059 -0.01048 -0.00278 -0.00223 -0.01614 127 3S 0.00163 -0.00038 -0.01941 -0.00380 -0.03335 128 3PX -0.00063 0.00012 -0.01473 -0.02327 0.00937 129 3PY -0.00052 0.00009 -0.01811 -0.02464 -0.01271 130 3PZ 0.00016 -0.00526 -0.00845 -0.00582 -0.01225 131 4XX -0.00004 -0.00030 -0.00095 -0.00070 0.00039 132 4YY -0.00013 0.00010 0.00174 -0.00149 0.00275 133 4ZZ 0.00008 0.00016 0.00161 0.00325 -0.00025 134 4XY 0.00042 -0.00003 0.00761 0.00741 -0.00568 135 4XZ -0.00011 0.00036 -0.00092 -0.00198 0.00207 136 4YZ -0.00036 0.00065 0.00178 0.00143 0.00549 137 17 H 1S -0.00092 -0.00178 -0.02780 -0.03452 0.01702 138 2S -0.00198 -0.00143 -0.03452 -0.04557 0.03246 139 18 H 1S 0.00208 -0.00549 0.01700 0.03244 -0.03157 140 2S 0.00284 -0.00500 0.03047 0.04129 -0.03521 141 19 O 1S 0.00013 -0.00001 0.00248 -0.00390 -0.00177 142 2S -0.00031 -0.00010 -0.00571 0.00520 0.00219 143 2PX 0.00009 0.00011 0.00293 -0.03405 -0.00117 144 2PY 0.00041 -0.00023 -0.00146 0.03725 -0.00040 145 2PZ 0.00039 -0.00069 -0.00480 0.06462 -0.00143 146 3S -0.00116 0.00073 -0.01334 0.00936 0.01642 147 3PX -0.00034 -0.00011 -0.00015 -0.02980 -0.00081 148 3PY 0.00063 -0.00034 0.00175 0.02633 -0.00446 149 3PZ 0.00109 -0.00072 -0.00079 0.04874 -0.00560 150 4XX -0.00016 -0.00002 -0.00054 0.00006 0.00021 151 4YY 0.00000 -0.00004 -0.00055 -0.00276 -0.00032 152 4ZZ 0.00024 -0.00005 0.00098 0.00098 -0.00157 153 4XY -0.00003 0.00002 -0.00014 0.00087 0.00023 154 4XZ -0.00005 0.00001 -0.00117 -0.00114 0.00065 155 4YZ 0.00007 0.00002 0.00064 -0.00220 -0.00028 156 20 O 1S -0.00011 0.00014 -0.00029 -0.00186 0.00058 157 2S 0.00016 -0.00015 0.00059 0.00406 -0.00069 158 2PX -0.00059 0.00081 -0.00035 0.00767 0.00313 159 2PY -0.00033 0.00016 -0.00238 0.00836 0.00275 160 2PZ 0.00133 -0.00077 0.00406 -0.00690 -0.00693 161 3S 0.00111 -0.00109 0.00245 0.01128 -0.00618 162 3PX -0.00060 0.00079 0.00061 0.00768 0.00336 163 3PY -0.00009 -0.00008 -0.00185 0.00727 0.00131 164 3PZ 0.00109 -0.00050 0.00296 -0.00400 -0.00539 165 4XX -0.00003 0.00003 0.00050 0.00018 0.00001 166 4YY -0.00006 0.00005 -0.00015 0.00006 0.00039 167 4ZZ -0.00004 0.00005 -0.00026 -0.00050 0.00029 168 4XY -0.00002 0.00005 0.00004 0.00018 0.00021 169 4XZ -0.00001 -0.00001 -0.00001 0.00031 -0.00001 170 4YZ -0.00002 -0.00001 -0.00004 -0.00058 0.00001 171 21 C 1S 0.00031 -0.00004 0.00189 0.00272 -0.00112 172 2S -0.00060 0.00002 -0.00551 -0.00661 0.00309 173 2PX 0.00058 -0.00003 0.00398 0.00748 -0.00253 174 2PY -0.00013 -0.00015 -0.00120 -0.00478 -0.00028 175 2PZ -0.00055 -0.00015 -0.00843 -0.00090 0.00309 176 3S -0.00098 0.00006 -0.00814 -0.01073 0.00385 177 3PX -0.00021 0.00001 -0.00445 -0.00291 0.00343 178 3PY 0.00028 -0.00003 0.00432 0.00730 -0.00247 179 3PZ -0.00007 -0.00027 -0.00992 0.00070 0.00143 180 4XX 0.00008 -0.00003 0.00060 0.00160 -0.00055 181 4YY 0.00005 -0.00002 0.00010 0.00112 -0.00024 182 4ZZ -0.00010 0.00005 -0.00050 -0.00256 0.00047 183 4XY -0.00001 -0.00001 -0.00027 -0.00147 0.00017 184 4XZ -0.00002 0.00000 -0.00039 -0.00094 0.00018 185 4YZ 0.00002 0.00002 0.00016 0.00313 -0.00005 186 22 H 1S -0.00073 0.00012 -0.00402 -0.00757 0.00356 187 2S -0.00062 0.00042 0.00596 -0.00843 0.00220 188 23 H 1S 0.00048 -0.00011 0.00266 0.00727 -0.00241 189 2S 0.00118 -0.00027 0.00703 0.01618 -0.00705 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.01010 2.05092 123 2S -0.02085 -0.05341 0.30682 124 2PX 0.03501 -0.00090 0.00094 0.41187 125 2PY -0.05262 0.00199 -0.00122 -0.00499 0.38124 126 2PZ -0.02229 -0.00339 0.00249 -0.00314 -0.00574 127 3S -0.03229 -0.18587 0.27976 -0.00647 0.00794 128 3PX 0.01823 -0.00226 0.00385 0.18596 -0.00356 129 3PY -0.02122 -0.00044 -0.00253 0.00075 0.17352 130 3PZ -0.01142 -0.00163 0.00937 0.00745 -0.00608 131 4XX 0.00189 -0.01787 0.00019 0.01073 -0.01029 132 4YY -0.00032 -0.01551 -0.00514 0.00056 0.01508 133 4ZZ 0.00040 -0.01630 -0.00351 -0.01054 -0.00819 134 4XY -0.00580 0.00056 -0.00106 -0.01582 0.00029 135 4XZ 0.00284 0.00050 -0.00110 0.01493 -0.00053 136 4YZ 0.00499 0.00140 -0.00269 -0.00003 0.00069 137 17 H 1S 0.03048 -0.05306 0.10305 0.24408 -0.09284 138 2S 0.04131 -0.00470 0.02007 0.21326 -0.07583 139 18 H 1S -0.03521 -0.05287 0.10196 -0.18018 -0.08048 140 2S -0.03752 -0.00701 0.02105 -0.16488 -0.06625 141 19 O 1S -0.00270 0.00035 -0.00090 -0.00001 -0.00021 142 2S 0.00417 -0.00036 0.00121 0.00059 0.00149 143 2PX -0.00434 0.00404 -0.00894 0.00208 0.00085 144 2PY 0.00207 -0.00108 0.00204 0.00350 0.00314 145 2PZ 0.00443 -0.00486 0.01105 0.00419 0.00132 146 3S 0.01705 -0.00302 0.00783 -0.00134 -0.00365 147 3PX -0.00079 0.00391 -0.00955 0.00212 0.00073 148 3PY -0.00282 -0.00036 0.00118 0.00403 0.00359 149 3PZ -0.00444 -0.00479 0.00936 0.00351 0.00254 150 4XX 0.00130 0.00039 -0.00038 0.00086 0.00007 151 4YY -0.00042 0.00020 -0.00039 -0.00015 0.00010 152 4ZZ -0.00217 0.00013 0.00006 -0.00014 0.00042 153 4XY 0.00037 -0.00012 0.00032 -0.00017 0.00007 154 4XZ 0.00047 -0.00004 0.00003 -0.00017 0.00007 155 4YZ -0.00097 0.00012 -0.00006 0.00007 -0.00019 156 20 O 1S 0.00121 -0.00056 0.00099 0.00448 -0.00124 157 2S -0.00104 0.00228 -0.00252 -0.00961 0.00340 158 2PX 0.01766 -0.00379 0.01216 0.01822 -0.00615 159 2PY 0.00414 -0.00114 -0.00118 0.00506 -0.00452 160 2PZ -0.02058 0.00311 -0.00877 -0.02213 0.00845 161 3S -0.01248 -0.00116 -0.00488 -0.02703 0.00435 162 3PX 0.01546 -0.00096 0.00699 0.01209 -0.00447 163 3PY 0.00143 -0.00086 -0.00248 -0.00199 -0.00335 164 3PZ -0.01641 0.00116 -0.00346 -0.01267 0.00584 165 4XX 0.00042 0.00046 -0.00072 -0.00018 0.00039 166 4YY 0.00062 0.00040 -0.00042 -0.00023 -0.00003 167 4ZZ 0.00048 0.00021 0.00056 0.00142 -0.00010 168 4XY 0.00079 -0.00008 0.00060 0.00078 -0.00045 169 4XZ -0.00008 0.00030 -0.00048 -0.00179 0.00033 170 4YZ -0.00007 0.00031 -0.00067 -0.00146 0.00046 171 21 C 1S -0.00173 -0.00065 0.00137 0.00329 -0.00005 172 2S 0.00488 0.00156 -0.00373 -0.00908 -0.00032 173 2PX -0.00484 -0.00190 0.00417 0.00787 0.00096 174 2PY -0.00067 0.00001 0.00041 0.00186 0.00005 175 2PZ 0.00346 0.00281 -0.00423 -0.01835 0.00433 176 3S 0.00721 0.00356 -0.00478 -0.01119 0.00019 177 3PX 0.00266 0.00052 -0.00167 -0.00735 -0.00476 178 3PY -0.00303 0.00086 -0.00110 -0.00495 0.00071 179 3PZ -0.00121 0.00190 -0.00207 -0.01921 0.00415 180 4XX -0.00102 -0.00032 0.00025 0.00064 0.00036 181 4YY -0.00017 -0.00006 0.00027 0.00022 0.00026 182 4ZZ 0.00083 0.00026 -0.00041 -0.00038 -0.00035 183 4XY -0.00030 0.00015 -0.00060 -0.00009 0.00014 184 4XZ 0.00000 0.00001 -0.00004 -0.00050 0.00006 185 4YZ 0.00052 -0.00031 0.00062 0.00027 -0.00019 186 22 H 1S 0.00648 0.00270 -0.00473 -0.00805 -0.00102 187 2S 0.00729 -0.00010 -0.00130 0.01067 -0.00203 188 23 H 1S -0.00501 -0.00148 0.00243 0.00373 0.00104 189 2S -0.01207 -0.00291 0.00564 0.00935 0.00523 126 127 128 129 130 126 2PZ 0.38896 127 3S -0.02478 0.30210 128 3PX 0.00071 -0.00137 0.08586 129 3PY -0.00966 0.00729 -0.00186 0.08588 130 3PZ 0.17987 -0.00699 0.00655 -0.00766 0.09073 131 4XX 0.01114 -0.00035 0.00492 -0.00456 0.00528 132 4YY -0.00103 -0.00513 0.00019 0.00601 -0.00086 133 4ZZ -0.00580 -0.00015 -0.00478 -0.00318 -0.00238 134 4XY 0.00039 -0.00117 -0.00724 -0.00004 -0.00023 135 4XZ -0.01187 -0.00236 0.00664 0.00025 -0.00508 136 4YZ -0.01284 -0.00250 -0.00016 0.00092 -0.00612 137 17 H 1S 0.06742 0.08095 0.11189 -0.04140 0.03910 138 2S 0.05568 -0.00681 0.09433 -0.02999 0.02562 139 18 H 1S 0.17924 0.09108 -0.07904 -0.04181 0.08297 140 2S 0.15938 0.01901 -0.07319 -0.03401 0.07123 141 19 O 1S 0.00074 -0.00140 0.00066 -0.00032 0.00120 142 2S -0.00001 0.00520 -0.00117 0.00170 -0.00313 143 2PX 0.00992 -0.02578 0.00457 0.00796 0.00206 144 2PY -0.00004 0.00375 0.01137 0.00147 0.00661 145 2PZ -0.00776 0.01643 0.00984 -0.00790 0.00188 146 3S -0.01230 0.00764 -0.00275 -0.00054 -0.01043 147 3PX 0.01197 -0.02366 0.00319 0.00614 0.00362 148 3PY 0.00176 0.00329 0.00886 0.00121 0.00583 149 3PZ -0.00679 0.01702 0.00549 -0.00421 -0.00022 150 4XX 0.00102 -0.00092 0.00070 -0.00017 0.00061 151 4YY 0.00069 -0.00005 -0.00042 0.00011 0.00010 152 4ZZ -0.00005 0.00064 -0.00017 0.00046 0.00006 153 4XY -0.00049 0.00066 -0.00030 -0.00028 -0.00015 154 4XZ -0.00004 0.00026 -0.00021 0.00025 -0.00019 155 4YZ -0.00002 -0.00011 -0.00039 0.00016 -0.00026 156 20 O 1S -0.00165 0.00837 0.00231 -0.00265 0.00095 157 2S 0.00099 -0.01855 -0.00416 0.00504 -0.00118 158 2PX -0.00593 0.01251 0.01347 -0.01906 0.02775 159 2PY 0.00074 0.03111 0.01811 -0.00894 0.01363 160 2PZ -0.00281 -0.02064 -0.03045 0.03008 -0.04819 161 3S 0.01800 -0.02749 -0.01421 0.00734 0.00314 162 3PX -0.00653 0.00876 0.01047 -0.01350 0.01960 163 3PY 0.00534 0.01881 0.00959 -0.00611 0.01099 164 3PZ -0.00685 -0.01345 -0.01985 0.02006 -0.03600 165 4XX 0.00000 -0.00045 -0.00034 0.00079 -0.00089 166 4YY -0.00064 0.00149 0.00081 -0.00051 0.00054 167 4ZZ -0.00159 -0.00030 0.00048 -0.00047 -0.00017 168 4XY -0.00066 0.00034 0.00029 -0.00084 0.00070 169 4XZ 0.00045 -0.00070 -0.00073 -0.00010 0.00054 170 4YZ -0.00005 -0.00142 -0.00148 0.00139 -0.00194 171 21 C 1S 0.00042 0.00215 0.00092 -0.00061 -0.00086 172 2S -0.00082 -0.00212 -0.00274 0.00100 0.00004 173 2PX 0.00238 0.00324 0.00253 -0.00028 -0.00164 174 2PY 0.00246 -0.00568 0.00022 -0.00102 0.00025 175 2PZ -0.00495 -0.01752 -0.00968 0.00548 0.00070 176 3S -0.00240 -0.00295 -0.00371 0.00052 0.00040 177 3PX 0.00093 -0.00221 -0.00300 -0.00296 0.00092 178 3PY 0.00067 -0.00041 0.00015 -0.00061 0.00171 179 3PZ -0.00710 -0.00572 -0.01057 0.00459 -0.00645 180 4XX 0.00001 0.00118 -0.00002 0.00041 -0.00132 181 4YY -0.00012 -0.00037 -0.00006 0.00036 -0.00059 182 4ZZ -0.00005 -0.00068 0.00030 -0.00068 0.00184 183 4XY 0.00029 -0.00087 -0.00002 0.00096 -0.00079 184 4XZ 0.00002 0.00079 -0.00006 -0.00017 0.00014 185 4YZ -0.00046 0.00190 0.00109 -0.00100 0.00153 186 22 H 1S -0.00060 -0.01211 -0.00232 0.00034 0.00659 187 2S 0.00672 -0.00943 0.00805 -0.00285 0.01557 188 23 H 1S 0.00045 0.00559 0.00050 0.00113 -0.00515 189 2S -0.00186 0.00913 0.00123 0.00426 -0.01008 131 132 133 134 135 131 4XX 0.00114 132 4YY -0.00033 0.00121 133 4ZZ -0.00017 -0.00033 0.00105 134 4XY -0.00040 0.00003 0.00038 0.00096 135 4XZ 0.00023 0.00007 -0.00033 -0.00054 0.00130 136 4YZ -0.00042 0.00025 0.00018 0.00004 0.00042 137 17 H 1S 0.01149 -0.00486 -0.00664 -0.01023 0.00741 138 2S 0.01044 -0.00282 -0.00648 -0.00917 0.00855 139 18 H 1S 0.00242 -0.00576 0.00364 0.00696 -0.01312 140 2S 0.00130 -0.00434 0.00446 0.00698 -0.01252 141 19 O 1S 0.00004 -0.00004 -0.00007 0.00020 -0.00011 142 2S -0.00018 0.00000 0.00014 -0.00047 0.00016 143 2PX 0.00035 0.00056 0.00002 0.00080 -0.00059 144 2PY 0.00002 0.00024 -0.00066 -0.00022 0.00033 145 2PZ -0.00015 -0.00030 -0.00126 -0.00112 0.00133 146 3S -0.00035 0.00020 -0.00016 -0.00093 0.00111 147 3PX 0.00055 0.00032 0.00000 0.00060 -0.00060 148 3PY 0.00000 0.00020 -0.00047 -0.00006 0.00009 149 3PZ -0.00026 -0.00007 -0.00093 -0.00079 0.00109 150 4XX 0.00007 -0.00005 -0.00002 -0.00004 -0.00003 151 4YY 0.00001 -0.00003 0.00003 0.00000 -0.00006 152 4ZZ -0.00005 0.00001 0.00004 0.00004 -0.00004 153 4XY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 154 4XZ -0.00001 -0.00001 0.00001 -0.00005 -0.00001 155 4YZ 0.00000 0.00005 0.00000 0.00005 0.00002 156 20 O 1S 0.00014 -0.00007 0.00013 -0.00014 0.00013 157 2S -0.00029 0.00012 -0.00040 0.00034 -0.00031 158 2PX -0.00092 -0.00022 0.00224 -0.00076 0.00009 159 2PY 0.00024 -0.00054 -0.00010 -0.00014 -0.00041 160 2PZ 0.00025 0.00078 -0.00182 0.00109 0.00039 161 3S -0.00059 0.00044 -0.00016 0.00080 -0.00116 162 3PX -0.00078 -0.00045 0.00192 -0.00051 -0.00034 163 3PY 0.00013 -0.00037 0.00007 0.00004 -0.00063 164 3PZ 0.00032 0.00083 -0.00189 0.00072 0.00109 165 4XX -0.00003 -0.00008 0.00010 0.00001 -0.00016 166 4YY -0.00002 -0.00001 0.00000 0.00003 0.00000 167 4ZZ 0.00005 0.00006 -0.00010 -0.00003 0.00024 168 4XY -0.00005 -0.00001 0.00010 -0.00004 0.00003 169 4XZ -0.00003 0.00002 0.00001 0.00007 -0.00005 170 4YZ 0.00000 -0.00001 -0.00001 0.00006 -0.00007 171 21 C 1S -0.00002 0.00007 -0.00007 -0.00013 0.00031 172 2S -0.00013 -0.00026 0.00031 0.00022 -0.00060 173 2PX -0.00008 0.00029 -0.00045 -0.00040 0.00058 174 2PY 0.00010 -0.00006 -0.00004 -0.00023 0.00013 175 2PZ -0.00011 0.00016 0.00026 0.00062 -0.00055 176 3S -0.00031 -0.00036 0.00070 0.00022 -0.00098 177 3PX -0.00023 -0.00004 0.00033 -0.00002 -0.00021 178 3PY -0.00022 -0.00001 0.00011 0.00030 -0.00028 179 3PZ -0.00043 0.00024 -0.00014 0.00032 -0.00007 180 4XX 0.00004 0.00000 -0.00014 -0.00004 0.00008 181 4YY -0.00002 0.00003 -0.00003 -0.00002 0.00005 182 4ZZ -0.00001 -0.00002 0.00014 0.00004 -0.00010 183 4XY 0.00006 0.00003 -0.00009 0.00003 0.00001 184 4XZ -0.00002 0.00000 0.00001 0.00000 -0.00002 185 4YZ -0.00005 -0.00004 0.00005 -0.00003 -0.00002 186 22 H 1S 0.00011 -0.00020 0.00062 0.00045 -0.00073 187 2S 0.00053 -0.00023 0.00073 0.00022 -0.00062 188 23 H 1S 0.00001 0.00012 -0.00060 -0.00026 0.00048 189 2S 0.00014 0.00038 -0.00132 -0.00035 0.00118 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S -0.00360 0.21593 138 2S -0.00244 0.16993 0.16629 139 18 H 1S -0.00751 -0.02500 -0.05356 0.21529 140 2S -0.00651 -0.05205 -0.06142 0.17308 0.15893 141 19 O 1S -0.00014 -0.00029 -0.00186 0.00058 0.00121 142 2S 0.00015 0.00059 0.00406 -0.00069 -0.00104 143 2PX -0.00081 -0.00035 0.00767 0.00313 0.01766 144 2PY 0.00016 0.00238 -0.00836 -0.00275 -0.00414 145 2PZ 0.00077 0.00407 -0.00690 -0.00693 -0.02058 146 3S 0.00109 0.00245 0.01129 -0.00618 -0.01247 147 3PX -0.00079 0.00061 0.00768 0.00336 0.01546 148 3PY -0.00008 0.00185 -0.00727 -0.00131 -0.00143 149 3PZ 0.00050 0.00296 -0.00400 -0.00539 -0.01640 150 4XX -0.00003 0.00050 0.00018 0.00001 0.00042 151 4YY -0.00005 -0.00015 0.00006 0.00039 0.00062 152 4ZZ -0.00005 -0.00026 -0.00050 0.00029 0.00048 153 4XY 0.00005 -0.00004 -0.00018 -0.00021 -0.00079 154 4XZ 0.00001 -0.00001 0.00031 -0.00001 -0.00008 155 4YZ -0.00001 0.00004 0.00058 -0.00001 0.00007 156 20 O 1S 0.00001 0.00248 -0.00390 -0.00177 -0.00270 157 2S 0.00010 -0.00571 0.00520 0.00219 0.00417 158 2PX -0.00011 0.00293 -0.03406 -0.00117 -0.00434 159 2PY -0.00023 0.00146 -0.03727 0.00041 -0.00207 160 2PZ 0.00069 -0.00480 0.06464 -0.00143 0.00442 161 3S -0.00073 -0.01335 0.00936 0.01642 0.01706 162 3PX 0.00011 -0.00015 -0.02980 -0.00081 -0.00079 163 3PY -0.00034 -0.00175 -0.02635 0.00446 0.00283 164 3PZ 0.00072 -0.00079 0.04876 -0.00560 -0.00444 165 4XX 0.00002 -0.00054 0.00006 0.00021 0.00130 166 4YY 0.00004 -0.00055 -0.00277 -0.00032 -0.00042 167 4ZZ 0.00005 0.00098 0.00098 -0.00157 -0.00217 168 4XY 0.00002 0.00014 -0.00087 -0.00023 -0.00037 169 4XZ -0.00001 -0.00117 -0.00114 0.00065 0.00047 170 4YZ 0.00002 -0.00064 0.00220 0.00028 0.00097 171 21 C 1S 0.00004 0.00189 0.00272 -0.00112 -0.00173 172 2S -0.00002 -0.00551 -0.00662 0.00310 0.00488 173 2PX 0.00003 0.00398 0.00748 -0.00253 -0.00484 174 2PY -0.00015 0.00120 0.00478 0.00028 0.00067 175 2PZ 0.00015 -0.00844 -0.00091 0.00309 0.00346 176 3S -0.00006 -0.00814 -0.01073 0.00385 0.00721 177 3PX -0.00001 -0.00445 -0.00291 0.00343 0.00266 178 3PY -0.00003 -0.00432 -0.00731 0.00247 0.00303 179 3PZ 0.00027 -0.00993 0.00070 0.00143 -0.00120 180 4XX 0.00003 0.00060 0.00160 -0.00055 -0.00102 181 4YY 0.00002 0.00010 0.00113 -0.00024 -0.00017 182 4ZZ -0.00005 -0.00050 -0.00257 0.00047 0.00083 183 4XY -0.00001 0.00027 0.00147 -0.00017 0.00030 184 4XZ 0.00000 -0.00039 -0.00094 0.00018 0.00000 185 4YZ 0.00002 -0.00016 -0.00313 0.00005 -0.00052 186 22 H 1S -0.00012 -0.00402 -0.00758 0.00356 0.00648 187 2S -0.00042 0.00596 -0.00844 0.00220 0.00729 188 23 H 1S 0.00011 0.00266 0.00727 -0.00241 -0.00501 189 2S 0.00027 0.00704 0.01619 -0.00705 -0.01208 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX -0.01251 0.02850 0.64791 144 2PY -0.03973 0.07464 0.02589 0.66560 145 2PZ -0.00479 0.00377 -0.13783 0.04100 0.71653 146 3S -0.24523 0.59250 0.04941 0.21999 0.05279 147 3PX -0.00938 0.02093 0.40599 0.03491 -0.15871 148 3PY -0.02573 0.04922 0.03540 0.42233 0.03767 149 3PZ -0.00454 0.00465 -0.14600 0.04618 0.46283 150 4XX -0.01520 -0.00285 -0.01348 0.00530 0.00322 151 4YY -0.01267 -0.00833 0.00249 -0.04105 -0.00244 152 4ZZ -0.01397 -0.00547 0.00534 0.00589 -0.00732 153 4XY 0.00150 -0.00344 -0.02796 -0.00808 0.00450 154 4XZ -0.00372 0.00792 -0.00237 -0.00090 -0.00743 155 4YZ 0.00139 -0.00292 0.00402 -0.00308 -0.02923 156 20 O 1S 0.00092 -0.00175 -0.00451 -0.01104 -0.00933 157 2S -0.00175 0.00434 0.00771 0.02888 0.01775 158 2PX -0.00451 0.00771 0.00553 -0.00092 -0.01624 159 2PY 0.01105 -0.02888 0.00092 0.13550 0.00574 160 2PZ -0.00933 0.01774 -0.01625 -0.00572 0.00704 161 3S -0.01294 0.02675 0.03678 0.05940 0.07072 162 3PX -0.00662 0.01437 0.00624 -0.00134 -0.00569 163 3PY 0.00453 -0.01241 0.00193 0.10448 0.01085 164 3PZ -0.01028 0.02059 -0.00999 -0.00173 0.01675 165 4XX 0.00031 -0.00032 -0.00140 0.00226 -0.00269 166 4YY 0.00035 -0.00120 0.00051 -0.00223 0.00072 167 4ZZ -0.00024 0.00068 -0.00158 0.00197 -0.00342 168 4XY -0.00079 0.00193 0.00037 -0.00332 -0.00069 169 4XZ 0.00022 -0.00068 -0.00132 0.00299 -0.00072 170 4YZ -0.00075 0.00177 -0.00020 -0.00194 0.00060 171 21 C 1S 0.00354 -0.00656 -0.02523 0.05976 -0.02422 172 2S -0.00182 0.00256 0.05126 -0.13130 0.04939 173 2PX 0.01529 -0.03726 -0.05311 0.13979 -0.05326 174 2PY -0.02798 0.06679 0.12289 -0.22001 0.13955 175 2PZ 0.01501 -0.03598 -0.05822 0.14520 -0.05259 176 3S 0.02924 -0.07391 0.03115 -0.09641 0.02270 177 3PX -0.00403 0.00862 0.00239 0.05244 -0.04080 178 3PY -0.00234 0.00203 0.04750 -0.01938 0.06255 179 3PZ -0.00333 0.00686 -0.06072 0.05203 0.03542 180 4XX 0.00248 -0.00540 -0.02408 -0.00102 0.00834 181 4YY -0.00616 0.01471 0.01378 0.00404 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 -0.00108 -0.02693 183 4XY 0.00391 -0.00924 0.00689 0.01985 -0.01748 184 4XZ -0.00149 0.00368 -0.00134 -0.01286 -0.00133 185 4YZ 0.00458 -0.01105 -0.01703 0.02151 0.00889 186 22 H 1S 0.00889 -0.02014 0.02514 0.01453 -0.07388 187 2S 0.00532 -0.01017 0.08189 0.02793 -0.15914 188 23 H 1S 0.01026 -0.02490 -0.06500 0.01386 0.02891 189 2S 0.00569 -0.01482 -0.11693 0.03137 0.07568 146 147 148 149 150 146 3S 0.75618 147 3PX 0.03228 0.26577 148 3PY 0.14005 0.03229 0.26979 149 3PZ 0.04140 -0.13780 0.03457 0.30851 150 4XX -0.00421 -0.00785 0.00286 0.00301 0.00104 151 4YY -0.01835 0.00029 -0.02560 -0.00326 -0.00033 152 4ZZ -0.00646 0.00401 0.00371 -0.00473 0.00002 153 4XY -0.00490 -0.01726 -0.00594 0.00506 0.00037 154 4XZ 0.00741 -0.00077 -0.00087 -0.00424 0.00009 155 4YZ -0.00413 0.00508 -0.00252 -0.01812 -0.00023 156 20 O 1S -0.01294 -0.00662 -0.00453 -0.01028 0.00031 157 2S 0.02675 0.01437 0.01241 0.02059 -0.00032 158 2PX 0.03678 0.00624 -0.00192 -0.00999 -0.00140 159 2PY -0.05941 0.00134 0.10449 0.00175 -0.00226 160 2PZ 0.07071 -0.00569 -0.01083 0.01675 -0.00269 161 3S 0.08394 0.02853 0.02903 0.05952 -0.00148 162 3PX 0.02853 0.00659 -0.00115 -0.00632 -0.00031 163 3PY -0.02905 0.00116 0.07828 0.00618 -0.00118 164 3PZ 0.05952 -0.00632 -0.00617 0.02064 -0.00184 165 4XX -0.00148 -0.00031 0.00118 -0.00183 0.00050 166 4YY -0.00514 -0.00009 -0.00014 -0.00021 -0.00026 167 4ZZ 0.00135 -0.00074 0.00094 -0.00229 -0.00004 168 4XY 0.00244 -0.00008 -0.00244 -0.00041 0.00010 169 4XZ -0.00058 -0.00070 0.00179 -0.00023 0.00005 170 4YZ 0.00257 0.00036 -0.00155 0.00015 0.00000 171 21 C 1S 0.02100 -0.00730 0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 -0.07588 0.01411 -0.00092 173 2PX -0.02476 -0.03747 0.08013 -0.01330 0.00985 174 2PY 0.03596 0.04931 -0.13393 0.06658 -0.00249 175 2PZ -0.02664 -0.01732 0.08590 -0.03963 0.00035 176 3S -0.13767 0.00867 -0.05610 -0.00201 0.00126 177 3PX 0.01708 0.00190 0.03031 -0.02003 0.00281 178 3PY -0.00630 0.02068 -0.00873 0.03358 -0.00039 179 3PZ 0.01928 -0.03708 0.03009 0.02611 0.00025 180 4XX -0.00775 -0.01644 -0.00130 0.00819 0.00094 181 4YY 0.02322 0.00749 0.00300 0.00989 -0.00058 182 4ZZ -0.00867 0.00797 -0.00068 -0.01913 -0.00039 183 4XY -0.00751 0.00701 0.01254 -0.01068 -0.00007 184 4XZ 0.00155 -0.00098 -0.00776 -0.00088 -0.00035 185 4YZ -0.00926 -0.01035 0.01360 0.00787 0.00048 186 22 H 1S -0.04561 0.02839 0.00976 -0.06367 -0.00188 187 2S -0.02896 0.07368 0.01834 -0.12025 -0.00272 188 23 H 1S -0.04015 -0.05426 0.00600 0.03094 0.00638 189 2S -0.01084 -0.08763 0.01561 0.06850 0.00588 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00023 0.00079 153 4XY 0.00030 -0.00034 0.00161 154 4XZ -0.00005 0.00011 0.00008 0.00045 155 4YZ 0.00015 0.00019 0.00006 0.00028 0.00151 156 20 O 1S 0.00035 -0.00024 0.00079 0.00022 0.00075 157 2S -0.00120 0.00068 -0.00193 -0.00068 -0.00177 158 2PX 0.00051 -0.00158 -0.00037 -0.00132 0.00020 159 2PY 0.00223 -0.00197 -0.00332 -0.00299 -0.00194 160 2PZ 0.00072 -0.00342 0.00069 -0.00072 -0.00060 161 3S -0.00513 0.00135 -0.00244 -0.00058 -0.00258 162 3PX -0.00009 -0.00074 0.00008 -0.00070 -0.00036 163 3PY 0.00014 -0.00094 -0.00244 -0.00179 -0.00155 164 3PZ -0.00021 -0.00230 0.00041 -0.00023 -0.00015 165 4XX -0.00026 -0.00004 -0.00010 0.00005 0.00000 166 4YY 0.00085 -0.00029 -0.00011 -0.00015 -0.00014 167 4ZZ -0.00029 0.00025 0.00002 0.00008 0.00004 168 4XY 0.00011 -0.00002 -0.00029 0.00001 -0.00012 169 4XZ -0.00015 0.00008 -0.00001 0.00004 0.00002 170 4YZ 0.00014 -0.00004 -0.00012 -0.00002 -0.00034 171 21 C 1S -0.00712 0.00033 0.00305 -0.00130 0.00368 172 2S 0.01322 -0.00064 -0.00578 0.00169 -0.00687 173 2PX -0.01104 -0.00019 -0.00350 0.00298 0.00514 174 2PY 0.01051 -0.00109 -0.00263 0.00092 -0.00522 175 2PZ -0.01121 0.00932 0.00410 0.00265 -0.00220 176 3S 0.00987 0.00118 -0.00446 0.00061 -0.00523 177 3PX -0.00395 -0.00003 -0.00213 0.00170 0.00267 178 3PY 0.00112 0.00049 -0.00188 -0.00024 -0.00254 179 3PZ -0.00408 0.00221 0.00299 0.00123 -0.00263 180 4XX -0.00003 -0.00048 0.00079 0.00011 -0.00001 181 4YY -0.00031 -0.00042 -0.00053 -0.00031 -0.00060 182 4ZZ 0.00013 0.00081 -0.00004 0.00027 0.00083 183 4XY -0.00082 0.00036 -0.00053 -0.00012 0.00065 184 4XZ 0.00098 -0.00037 0.00029 -0.00004 0.00020 185 4YZ -0.00102 0.00007 0.00044 -0.00032 -0.00038 186 22 H 1S 0.00010 0.00617 -0.00032 0.00215 -0.00169 187 2S -0.00145 0.00636 -0.00176 0.00178 0.00307 188 23 H 1S -0.00047 -0.00214 -0.00191 0.00194 -0.00018 189 2S -0.00281 -0.00286 0.00179 0.00098 -0.00080 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.17799 0.50359 158 2PX -0.01251 0.02850 0.64791 159 2PY 0.03973 -0.07464 -0.02587 0.66562 160 2PZ -0.00478 0.00376 -0.13783 -0.04101 0.71651 161 3S -0.24522 0.59250 0.04942 -0.21999 0.05274 162 3PX -0.00938 0.02093 0.40598 -0.03488 -0.15871 163 3PY 0.02573 -0.04922 -0.03537 0.42235 -0.03768 164 3PZ -0.00453 0.00464 -0.14600 -0.04619 0.46281 165 4XX -0.01520 -0.00285 -0.01349 -0.00530 0.00322 166 4YY -0.01267 -0.00833 0.00249 0.04105 -0.00244 167 4ZZ -0.01397 -0.00547 0.00533 -0.00589 -0.00731 168 4XY -0.00150 0.00344 0.02796 -0.00808 -0.00450 169 4XZ -0.00372 0.00792 -0.00237 0.00090 -0.00743 170 4YZ -0.00139 0.00292 -0.00402 -0.00308 0.02923 171 21 C 1S 0.00354 -0.00656 -0.02523 -0.05976 -0.02423 172 2S -0.00182 0.00256 0.05125 0.13128 0.04941 173 2PX 0.01529 -0.03726 -0.05311 -0.13977 -0.05329 174 2PY 0.02798 -0.06678 -0.12287 -0.21995 -0.13958 175 2PZ 0.01502 -0.03599 -0.05825 -0.14523 -0.05265 176 3S 0.02924 -0.07391 0.03114 0.09641 0.02271 177 3PX -0.00403 0.00862 0.00239 -0.05244 -0.04080 178 3PY 0.00234 -0.00203 -0.04748 -0.01936 -0.06256 179 3PZ -0.00333 0.00686 -0.06073 -0.05204 0.03540 180 4XX 0.00248 -0.00540 -0.02408 0.00102 0.00834 181 4YY -0.00615 0.01471 0.01377 -0.00405 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 0.00110 -0.02693 183 4XY -0.00391 0.00924 -0.00689 0.01985 0.01749 184 4XZ -0.00149 0.00368 -0.00134 0.01286 -0.00133 185 4YZ -0.00458 0.01106 0.01703 0.02151 -0.00887 186 22 H 1S 0.00889 -0.02014 0.02514 -0.01451 -0.07388 187 2S 0.00532 -0.01017 0.08189 -0.02789 -0.15915 188 23 H 1S 0.01026 -0.02490 -0.06499 -0.01387 0.02891 189 2S 0.00569 -0.01482 -0.11692 -0.03139 0.07567 161 162 163 164 165 161 3S 0.75617 162 3PX 0.03229 0.26577 163 3PY -0.14006 -0.03226 0.26980 164 3PZ 0.04137 -0.13780 -0.03458 0.30850 165 4XX -0.00421 -0.00785 -0.00286 0.00301 0.00104 166 4YY -0.01836 0.00029 0.02560 -0.00326 -0.00033 167 4ZZ -0.00646 0.00401 -0.00371 -0.00472 0.00002 168 4XY 0.00490 0.01726 -0.00594 -0.00506 -0.00037 169 4XZ 0.00741 -0.00077 0.00087 -0.00424 0.00009 170 4YZ 0.00413 -0.00508 -0.00252 0.01812 0.00023 171 21 C 1S 0.02100 -0.00730 -0.03520 -0.00646 0.00031 172 2S -0.05475 0.01639 0.07588 0.01412 -0.00092 173 2PX -0.02477 -0.03747 -0.08012 -0.01332 0.00985 174 2PY -0.03596 -0.04930 -0.13390 -0.06660 0.00249 175 2PZ -0.02665 -0.01733 -0.08592 -0.03966 0.00035 176 3S -0.13767 0.00867 0.05610 -0.00200 0.00126 177 3PX 0.01708 0.00190 -0.03031 -0.02003 0.00281 178 3PY 0.00629 -0.02067 -0.00871 -0.03359 0.00039 179 3PZ 0.01928 -0.03708 -0.03010 0.02610 0.00025 180 4XX -0.00775 -0.01644 0.00129 0.00819 0.00094 181 4YY 0.02322 0.00749 -0.00301 0.00990 -0.00058 182 4ZZ -0.00867 0.00798 0.00069 -0.01914 -0.00039 183 4XY 0.00751 -0.00701 0.01253 0.01068 0.00007 184 4XZ 0.00155 -0.00098 0.00776 -0.00087 -0.00035 185 4YZ 0.00927 0.01035 0.01360 -0.00786 -0.00048 186 22 H 1S -0.04561 0.02839 -0.00974 -0.06367 -0.00188 187 2S -0.02896 0.07368 -0.01832 -0.12025 -0.00272 188 23 H 1S -0.04016 -0.05426 -0.00600 0.03094 0.00638 189 2S -0.01085 -0.08763 -0.01562 0.06849 0.00588 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00023 0.00079 168 4XY -0.00030 0.00034 0.00161 169 4XZ -0.00005 0.00011 -0.00008 0.00045 170 4YZ -0.00015 -0.00019 0.00006 -0.00028 0.00151 171 21 C 1S -0.00712 0.00033 -0.00305 -0.00130 -0.00368 172 2S 0.01321 -0.00064 0.00577 0.00169 0.00688 173 2PX -0.01103 -0.00019 0.00350 0.00298 -0.00514 174 2PY -0.01050 0.00109 -0.00262 -0.00092 -0.00522 175 2PZ -0.01121 0.00932 -0.00410 0.00265 0.00219 176 3S 0.00987 0.00118 0.00446 0.00062 0.00523 177 3PX -0.00395 -0.00003 0.00213 0.00170 -0.00267 178 3PY -0.00111 -0.00049 -0.00188 0.00024 -0.00254 179 3PZ -0.00408 0.00221 -0.00299 0.00123 0.00263 180 4XX -0.00003 -0.00048 -0.00079 0.00011 0.00001 181 4YY -0.00031 -0.00042 0.00053 -0.00031 0.00060 182 4ZZ 0.00013 0.00081 0.00004 0.00027 -0.00083 183 4XY 0.00082 -0.00036 -0.00053 0.00012 0.00065 184 4XZ 0.00098 -0.00037 -0.00029 -0.00004 -0.00020 185 4YZ 0.00102 -0.00007 0.00044 0.00032 -0.00038 186 22 H 1S 0.00010 0.00617 0.00032 0.00215 0.00169 187 2S -0.00145 0.00636 0.00176 0.00178 -0.00307 188 23 H 1S -0.00047 -0.00214 0.00191 0.00194 0.00018 189 2S -0.00281 -0.00286 -0.00179 0.00098 0.00080 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.06512 0.34291 173 2PX -0.01454 0.02587 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ -0.01514 0.02464 -0.04321 -0.00002 0.42489 176 3S -0.14988 0.26010 0.04457 -0.00001 0.05594 177 3PX -0.00856 0.01867 0.15540 0.00000 -0.01404 178 3PY 0.00000 0.00000 0.00000 0.07096 -0.00001 179 3PZ -0.01236 0.02304 -0.00828 -0.00001 0.14520 180 4XX -0.01782 0.00026 0.02406 0.00000 -0.00911 181 4YY -0.01312 -0.01025 -0.01562 0.00001 -0.01616 182 4ZZ -0.01764 -0.00043 -0.01021 -0.00001 0.02326 183 4XY 0.00000 0.00000 0.00000 -0.02088 0.00000 184 4XZ 0.00060 -0.00098 -0.01141 0.00000 -0.01234 185 4YZ 0.00000 0.00000 0.00000 -0.02050 -0.00001 186 22 H 1S -0.05992 0.12294 -0.07215 -0.00003 0.26774 187 2S -0.01152 0.03387 -0.08278 -0.00002 0.21789 188 23 H 1S -0.05970 0.12411 0.27098 0.00001 -0.06519 189 2S -0.01231 0.03559 0.21705 0.00001 -0.07289 176 177 178 179 180 176 3S 0.23348 177 3PX 0.01605 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.02153 -0.00376 0.00000 0.06494 180 4XX 0.00239 0.00681 0.00000 0.00048 0.00335 181 4YY -0.01289 -0.00513 0.00000 -0.00463 -0.00124 182 4ZZ 0.00319 -0.00204 0.00000 0.00357 -0.00166 183 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 184 4XZ -0.00369 -0.00378 0.00000 -0.00400 -0.00011 185 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 186 22 H 1S 0.11640 -0.01755 -0.00001 0.08283 -0.01122 187 2S 0.04307 -0.01694 -0.00001 0.04489 -0.01622 188 23 H 1S 0.10660 0.09600 0.00000 -0.00315 0.02033 189 2S 0.03009 0.06961 0.00000 0.00210 0.02111 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00138 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00051 -0.00014 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00102 0.00000 0.00274 186 22 H 1S -0.01262 0.02042 0.00000 -0.00575 0.00000 187 2S -0.00903 0.02417 0.00000 -0.00384 0.00000 188 23 H 1S -0.01191 -0.01176 0.00000 -0.00523 0.00000 189 2S -0.00689 -0.01530 0.00000 -0.00337 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.18438 0.19877 188 23 H 1S -0.04299 -0.08902 0.22350 189 2S -0.08219 -0.12033 0.17400 0.16573 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.01361 0.32496 3 2PX 0.00000 0.00000 0.36896 4 2PY 0.00000 0.00000 0.00000 0.41335 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39022 6 3S -0.02960 0.20116 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07886 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09567 10 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00219 0.00000 0.00000 0.00000 12 4ZZ -0.00127 -0.00380 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 -0.00143 -0.00062 -0.00090 17 2S -0.00054 0.01134 0.02093 0.00936 0.01262 18 2PX -0.00132 0.02021 -0.00057 0.01792 0.03914 19 2PY -0.00067 0.00937 0.01826 -0.00036 0.00746 20 2PZ -0.00092 0.01358 0.03416 0.00933 0.00059 21 3S -0.00055 0.01143 0.02145 0.00591 0.01306 22 3PX -0.00102 0.01276 0.00242 0.00817 0.02060 23 3PY -0.00059 0.00676 0.00702 -0.00073 0.00274 24 3PZ -0.00032 0.00386 0.01528 0.00376 0.00259 25 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 26 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 27 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 28 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 29 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 30 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00001 -0.00030 -0.00005 33 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 34 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 35 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 36 3S 0.00004 -0.00122 -0.00102 -0.00147 -0.00108 37 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 38 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 39 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00970 0.00000 0.04008 0.00000 48 2PX 0.00000 0.00000 0.01116 0.00000 0.00000 49 2PY -0.00258 0.04008 0.00000 0.09681 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00839 51 3S -0.00027 0.01148 0.00000 0.03098 0.00000 52 3PX 0.00000 0.00000 0.01910 0.00000 0.00000 53 3PY -0.00172 0.02369 0.00000 0.01764 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01655 55 4XX 0.00000 -0.00042 0.00000 -0.00106 0.00000 56 4YY -0.00026 0.00362 0.00000 0.00223 0.00000 57 4ZZ 0.00000 -0.00047 0.00000 -0.00112 0.00000 58 4XY 0.00000 0.00000 0.00201 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 0.00210 61 5 H 1S -0.00198 0.03084 0.02437 0.02405 0.04947 62 2S -0.00120 0.01190 0.01602 0.01555 0.03425 63 6 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 64 2S 0.00019 -0.00265 -0.00091 -0.00840 -0.00152 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 67 2PX 0.00000 -0.00002 -0.00008 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 -0.00022 -0.00141 0.00000 -0.00006 71 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 72 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 74 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 81 2S 0.00000 -0.00003 -0.00048 0.00002 -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 0.00000 84 2PX 0.00000 0.00000 -0.00003 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 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 88 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 89 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 90 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 0.00011 0.00000 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00051 0.00001 101 12 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 102 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 107 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 108 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 109 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 110 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 111 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 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 0.00001 0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 124 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 127 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 128 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 129 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 130 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 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 0.00015 -0.00001 0.00002 0.00041 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 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 0.00001 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 0.00000 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 6 7 8 9 10 6 3S 0.25008 7 3PX 0.00000 0.11998 8 3PY 0.00000 0.00000 0.06236 9 3PZ 0.00000 0.00000 0.00000 0.09329 10 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 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 0.00070 -0.00061 -0.00036 0.00035 -0.00003 17 2S 0.00574 0.01223 0.00249 0.00196 0.00050 18 2PX 0.00749 0.00367 0.01210 0.01594 -0.00076 19 2PY 0.01238 0.00805 0.00131 0.00065 0.00066 20 2PZ 0.00721 0.01436 0.00369 0.00349 0.00099 21 3S -0.01474 0.01146 0.00031 0.00070 0.00113 22 3PX -0.00313 0.01823 0.01058 0.01516 -0.00122 23 3PY 0.00541 0.00359 0.00090 -0.00047 0.00038 24 3PZ 0.00232 0.01266 -0.00004 0.01140 0.00142 25 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 26 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 27 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 28 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 29 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 30 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 31 3 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 32 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 33 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 34 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 35 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 36 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 37 3PX 0.00466 -0.00292 0.00394 -0.00051 0.00010 38 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 39 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 40 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 41 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 42 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 43 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 44 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S -0.00027 0.00000 -0.00172 0.00000 0.00000 47 2S 0.01148 0.00000 0.02369 0.00000 -0.00042 48 2PX 0.00000 0.01910 0.00000 0.00000 0.00000 49 2PY 0.03098 0.00000 0.01764 0.00000 -0.00106 50 2PZ 0.00000 0.00000 0.00000 0.01655 0.00000 51 3S -0.00963 0.00000 0.00844 0.00000 -0.00148 52 3PX 0.00000 0.02601 0.00000 0.00000 0.00000 53 3PY 0.00844 0.00000 0.00146 0.00000 -0.00163 54 3PZ 0.00000 0.00000 0.00000 0.02466 0.00000 55 4XX -0.00148 0.00000 -0.00163 0.00000 0.00001 56 4YY 0.00401 0.00000 0.00113 0.00000 -0.00004 57 4ZZ -0.00135 0.00000 -0.00110 0.00000 0.00001 58 4XY 0.00000 0.00097 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 0.00084 0.00000 61 5 H 1S 0.04347 0.00828 0.01000 0.02191 -0.00039 62 2S 0.03825 0.00517 0.00740 0.02134 0.00026 63 6 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 64 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 65 7 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 66 2S -0.00029 -0.00143 0.00000 -0.00004 0.00000 67 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 68 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 69 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 70 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 71 3PX 0.00035 -0.00257 0.00001 -0.00020 0.00034 72 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 73 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 74 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 75 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 76 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 78 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 81 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 82 9 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 84 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 85 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 86 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 87 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 88 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 89 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 90 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 91 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 98 2S 0.00017 0.00120 0.00023 0.00028 0.00000 99 11 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 100 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 101 12 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 102 2S -0.01535 -0.00581 -0.00203 -0.00017 -0.00026 103 13 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 104 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 105 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 106 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 107 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 108 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 109 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 110 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 111 3PZ -0.00522 -0.00028 -0.00249 -0.00211 0.00001 112 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 113 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 114 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 115 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 117 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 119 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 120 15 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 121 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 122 16 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 123 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 124 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 125 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 126 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 127 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 128 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 129 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 130 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 131 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 132 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 133 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 138 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 139 18 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 140 2S -0.00081 0.00059 -0.00011 -0.00405 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 0.00001 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 0.00002 0.00006 0.00001 0.00000 0.00000 147 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 148 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00004 0.00000 -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 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00024 0.00001 -0.00003 0.00000 162 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 163 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 164 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00006 0.00089 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 17 2S -0.00046 0.00001 0.00083 0.00096 0.00068 18 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 19 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 20 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 21 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 22 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 23 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 24 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 25 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 26 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 27 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 28 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 29 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 30 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 36 3S 0.00009 0.00005 0.00014 0.00000 0.00009 37 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 38 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 39 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00362 -0.00047 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00201 0.00000 0.00000 49 2PY 0.00223 -0.00112 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00210 51 3S 0.00401 -0.00135 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 53 3PY 0.00113 -0.00110 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 55 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 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 -0.00022 61 5 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 62 2S -0.00135 0.00254 0.00027 0.00030 0.00052 63 6 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 64 2S -0.00017 0.00014 0.00012 0.00000 0.00026 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 0.00000 0.00000 71 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 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 0.00000 -0.00001 -0.00004 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 111 3PZ -0.00002 0.00003 -0.00003 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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 127 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 128 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 130 3PZ -0.00015 0.00050 -0.00001 0.00018 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 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00004 0.00000 -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 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.01344 0.32633 18 2PX 0.00000 0.00000 0.35439 19 2PY 0.00000 0.00000 0.00000 0.41151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 21 3S -0.03645 0.23612 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 25 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 26 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 48 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 49 2PY 0.00000 -0.00030 -0.00025 -0.00053 -0.00010 50 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 51 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 52 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 53 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 54 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 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 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 62 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00023 0.00019 0.00011 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 67 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 68 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 69 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 70 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 71 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 72 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 73 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 74 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 81 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 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 -0.00020 -0.00015 -0.00051 0.00013 88 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 89 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 90 3PZ 0.00000 -0.00022 -0.00033 -0.00015 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 0.00003 0.00003 0.00003 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 0.03098 0.00105 0.09692 0.00070 102 2S -0.00121 0.01237 0.00024 0.06457 0.00049 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 107 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 108 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 109 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 110 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 111 3PZ 0.00000 -0.00047 -0.00018 -0.00024 -0.00028 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00011 0.00015 0.00006 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00001 0.00010 0.00023 122 16 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 123 2S -0.00020 0.00510 0.00225 0.00423 0.01884 124 2PX -0.00009 0.00177 0.00002 0.00094 0.00649 125 2PY -0.00019 0.00371 0.00070 -0.00061 0.01257 126 2PZ -0.00117 0.02397 0.00790 0.01389 0.04482 127 3S 0.00013 0.00692 0.00564 0.00981 0.01743 128 3PX -0.00008 0.00180 -0.00001 0.00069 0.00365 129 3PY -0.00024 0.00226 0.00058 0.00034 0.00759 130 3PZ -0.00127 0.01980 0.00425 0.00821 0.01549 131 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 132 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 133 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 134 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 135 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 136 4YZ -0.00005 0.00082 0.00023 0.00005 0.00129 137 17 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 138 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 139 18 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 140 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 162 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.30059 22 3PX 0.00000 0.12488 23 3PY 0.00000 0.00000 0.05321 24 3PZ 0.00000 0.00000 0.00000 0.09658 25 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 32 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 37 3PX 0.00000 -0.00748 0.00000 0.00000 0.00000 38 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 47 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 48 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 49 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 50 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 51 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 52 3PX -0.00090 -0.00293 0.00027 -0.00242 -0.00013 53 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 54 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 55 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 56 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 57 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 58 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 61 5 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 62 2S -0.01509 -0.01064 -0.00027 -0.00393 0.00015 63 6 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 64 2S 0.00169 0.00167 0.00108 0.00063 0.00000 65 7 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 66 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 67 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 68 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 69 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 70 3S 0.00126 0.00244 0.00172 0.00107 0.00037 71 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 72 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 73 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 74 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 75 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 76 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 77 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 78 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 79 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 80 8 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 81 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 84 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 85 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 86 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 87 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 88 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 89 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 90 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 91 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 92 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 93 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 101 12 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 102 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 103 13 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 104 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 105 2PX -0.00011 -0.00004 0.00000 0.00005 0.00000 106 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 107 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 108 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 109 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 110 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 111 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 112 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 113 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 114 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 115 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 116 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 117 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 118 14 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 119 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 120 15 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 121 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 122 16 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 123 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 124 2PX 0.00233 0.00002 0.00013 0.00152 0.00003 125 2PY 0.00318 0.00032 -0.00170 0.00723 -0.00003 126 2PZ 0.02221 0.00380 0.00268 0.01200 -0.00056 127 3S 0.00013 0.00758 0.00649 -0.00033 -0.00076 128 3PX 0.00180 -0.00075 -0.00003 0.00123 -0.00020 129 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 130 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 131 4XX -0.00096 -0.00026 0.00001 0.00004 0.00002 132 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 133 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 134 4XY 0.00004 0.00005 0.00001 0.00003 0.00000 135 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 136 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 137 17 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 138 2S -0.01153 -0.01243 -0.00013 0.00542 0.00057 139 18 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 140 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 147 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 148 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 149 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 158 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 159 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 161 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 162 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 163 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 164 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 165 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 187 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00024 0.00145 28 4XY 0.00000 0.00000 0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00069 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00001 0.00000 0.00001 48 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 49 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 52 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 53 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 54 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 62 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00002 0.00000 67 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 70 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 71 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 72 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 73 3PZ -0.00007 -0.00001 0.00005 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 -0.00002 0.00003 0.00000 0.00002 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 -0.00002 0.00000 0.00001 0.00000 88 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 89 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 90 3PZ -0.00001 -0.00002 0.00000 0.00000 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 0.00754 -0.00119 0.00009 0.00001 0.00008 102 2S 0.00684 -0.00308 0.00002 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 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 109 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 110 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 111 3PZ 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 122 16 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 123 2S -0.00028 0.00173 0.00008 0.00027 0.00071 124 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 125 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 126 2PZ -0.00047 -0.00015 0.00023 0.00037 0.00127 127 3S -0.00147 0.00324 0.00007 0.00015 0.00037 128 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 129 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 130 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 131 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 132 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 133 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 136 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 138 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 139 18 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 140 2S -0.00012 0.00070 0.00000 0.00008 -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 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.01344 0.32633 33 2PX 0.00000 0.00000 0.35439 34 2PY 0.00000 0.00000 0.00000 0.41151 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38399 36 3S -0.03645 0.23613 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11188 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 47 2S -0.00058 0.01134 0.02022 0.00936 0.01358 48 2PX -0.00143 0.02093 -0.00057 0.01826 0.03418 49 2PY -0.00062 0.00935 0.01791 -0.00036 0.00933 50 2PZ -0.00090 0.01263 0.03916 0.00745 0.00059 51 3S 0.00070 0.00574 0.00750 0.01237 0.00722 52 3PX -0.00061 0.01224 0.00366 0.00805 0.01437 53 3PY -0.00036 0.00249 0.01210 0.00132 0.00369 54 3PZ 0.00035 0.00196 0.01595 0.00065 0.00349 55 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 56 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 57 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 58 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 59 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 60 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00023 0.00019 0.00011 63 6 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 64 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 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 -0.00020 -0.00015 -0.00051 0.00013 71 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 72 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 73 3PZ 0.00000 -0.00022 -0.00033 -0.00015 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 0.00003 0.00003 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 84 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 85 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 86 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 87 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 88 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 89 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 90 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 91 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 98 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 99 11 H 1S -0.00196 0.03098 0.00105 0.09692 0.00069 100 2S -0.00121 0.01237 0.00024 0.06457 0.00048 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 -0.00019 -0.00012 -0.00024 -0.00095 104 2S -0.00020 0.00510 0.00225 0.00424 0.01884 105 2PX -0.00009 0.00177 0.00002 0.00094 0.00648 106 2PY -0.00019 0.00372 0.00070 -0.00061 0.01258 107 2PZ -0.00117 0.02397 0.00790 0.01391 0.04482 108 3S 0.00013 0.00692 0.00564 0.00982 0.01743 109 3PX -0.00008 0.00179 0.00000 0.00068 0.00365 110 3PY -0.00024 0.00226 0.00058 0.00034 0.00760 111 3PZ -0.00127 0.01980 0.00425 0.00822 0.01548 112 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 113 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 114 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 115 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 116 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 117 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 118 14 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 119 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 120 15 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 121 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 126 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 127 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 128 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 129 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 130 3PZ 0.00000 -0.00047 -0.00018 -0.00023 -0.00028 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00002 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00009 0.00011 0.00015 0.00006 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00001 0.00010 0.00023 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 147 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.30063 37 3PX 0.00000 0.12487 38 3PY 0.00000 0.00000 0.05321 39 3PZ 0.00000 0.00000 0.00000 0.09658 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 47 2S 0.01143 0.01277 0.00675 0.00387 0.00057 48 2PX 0.02146 0.00242 0.00702 0.01528 -0.00099 49 2PY 0.00590 0.00816 -0.00073 0.00376 0.00080 50 2PZ 0.01306 0.02061 0.00274 0.00259 0.00133 51 3S -0.01475 -0.00312 0.00540 0.00232 0.00123 52 3PX 0.01146 0.01823 0.00359 0.01266 -0.00161 53 3PY 0.00031 0.01057 0.00090 -0.00004 0.00080 54 3PZ 0.00069 0.01516 -0.00047 0.01140 0.00174 55 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 56 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 57 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 58 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 59 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 60 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 61 5 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 62 2S 0.00169 0.00167 0.00108 0.00063 0.00000 63 6 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 64 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 67 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 68 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 69 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 70 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 71 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 72 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 73 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 74 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 75 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 76 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 82 9 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 83 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 84 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 85 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 86 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 87 3S 0.00126 0.00244 0.00172 0.00107 0.00037 88 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 89 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 90 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 91 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 92 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 93 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 94 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 95 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 96 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 97 10 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 98 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 99 11 H 1S 0.04240 0.00025 0.04297 0.00017 -0.00103 100 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 103 13 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 104 2S 0.00439 0.00144 0.00327 0.01093 -0.00025 105 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 106 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 107 2PZ 0.02221 0.00379 0.00268 0.01200 -0.00056 108 3S 0.00013 0.00757 0.00649 -0.00033 -0.00076 109 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 110 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 111 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 112 4XX -0.00096 -0.00026 0.00001 0.00003 0.00002 113 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 114 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 115 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 116 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 117 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 118 14 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 119 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 120 15 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 121 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 122 16 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 123 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 124 2PX -0.00011 -0.00004 0.00000 0.00006 0.00000 125 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 126 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 127 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 128 3PX -0.00033 0.00051 -0.00014 0.00022 0.00000 129 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 130 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 131 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 132 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 133 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 134 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 135 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 136 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 137 17 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 138 2S 0.00041 0.00089 -0.00025 -0.00010 0.00000 139 18 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 140 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 143 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 144 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 145 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 146 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 147 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 148 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 149 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 150 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 151 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 162 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 163 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 187 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 47 2S -0.00045 -0.00019 0.00083 0.00116 0.00065 48 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 49 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 50 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 51 3S -0.00158 0.00062 0.00021 0.00039 0.00020 52 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 53 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 54 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 55 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 56 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 57 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 58 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 59 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 60 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 64 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 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 -0.00002 0.00000 0.00001 0.00000 71 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 72 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00001 -0.00002 0.00000 0.00000 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 0.00002 0.00000 84 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 87 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 88 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 89 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 90 3PZ -0.00007 -0.00001 0.00005 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 -0.00002 0.00003 0.00000 0.00002 0.00000 99 11 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 100 2S 0.00684 -0.00308 0.00002 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 -0.00008 0.00000 -0.00002 -0.00004 104 2S -0.00028 0.00173 0.00008 0.00027 0.00071 105 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 106 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 107 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 108 3S -0.00147 0.00324 0.00007 0.00015 0.00038 109 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 110 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 111 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 112 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 114 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 117 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 119 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 120 15 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 121 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 128 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 129 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 130 3PZ 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 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 46 47 48 49 50 46 4 C 1S 2.05271 47 2S -0.01361 0.32496 48 2PX 0.00000 0.00000 0.36897 49 2PY 0.00000 0.00000 0.00000 0.41335 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 51 3S -0.02961 0.20116 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10335 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 55 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00127 -0.00380 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 -0.00007 -0.00057 -0.00007 62 2S 0.00019 -0.00265 -0.00091 -0.00839 -0.00152 63 6 H 1S -0.00198 0.03084 0.02436 0.02407 0.04947 64 2S -0.00120 0.01190 0.01601 0.01556 0.03424 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 -0.00003 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 0.00000 -0.00005 -0.00055 -0.00007 -0.00003 71 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 72 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 73 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 0.00011 0.00000 0.00003 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 84 2PX 0.00000 -0.00002 -0.00008 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 -0.00022 -0.00141 0.00000 -0.00006 88 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 89 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 91 4XX 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 99 11 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 100 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00051 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 105 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 108 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 109 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 110 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 111 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 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 0.00015 -0.00001 0.00002 0.00041 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 126 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 127 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 128 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 129 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 130 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.25010 52 3PX 0.00000 0.11999 53 3PY 0.00000 0.00000 0.06237 54 3PZ 0.00000 0.00000 0.00000 0.09330 55 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 56 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 57 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 62 2S -0.01700 0.00059 -0.01421 -0.00033 0.00011 63 6 H 1S 0.04347 0.00828 0.01001 0.02191 -0.00039 64 2S 0.03825 0.00516 0.00740 0.02134 0.00026 65 7 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 67 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 68 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 69 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 70 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 71 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 72 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 73 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 74 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 75 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 76 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 81 2S 0.00017 0.00120 0.00023 0.00028 0.00000 82 9 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 83 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 84 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 85 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 86 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 87 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 88 3PX 0.00035 -0.00258 0.00001 -0.00020 0.00034 89 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 90 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 91 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 92 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 93 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 95 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 98 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 99 11 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 100 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00026 101 12 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 102 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 103 13 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 104 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 105 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 106 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 107 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 108 3S 0.00248 0.00384 -0.00018 -0.00950 0.00010 109 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 110 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 111 3PZ 0.00151 -0.00198 -0.00016 0.00127 0.00004 112 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 113 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 114 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 119 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 120 15 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 121 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 122 16 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 123 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 124 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 125 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 126 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 127 3S -0.00468 -0.00148 -0.00260 -0.00055 -0.00002 128 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 129 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 130 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 131 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 132 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 133 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 134 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 136 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 138 2S 0.00036 0.00036 0.00040 -0.00010 0.00000 139 18 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 140 2S 0.00052 -0.00015 -0.00030 0.00142 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 0.00000 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 0.00024 0.00001 -0.00003 0.00000 147 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 148 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 149 3PZ -0.00003 -0.00005 0.00000 0.00003 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 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00002 0.00006 0.00001 0.00000 0.00000 162 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 163 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 164 3PZ 0.00000 -0.00004 0.00000 -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 -0.00001 -0.00004 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00114 57 4ZZ -0.00006 0.00089 58 4XY 0.00000 0.00000 0.00095 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 62 2S -0.00017 0.00014 0.00012 0.00000 0.00026 63 6 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 64 2S -0.00135 0.00254 0.00027 0.00030 0.00052 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 0.00000 0.00000 -0.00001 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 88 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 99 11 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 100 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00002 0.00000 0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 108 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 109 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 110 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 111 3PZ -0.00015 0.00050 -0.00001 0.00018 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 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00004 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 130 3PZ -0.00002 0.00003 -0.00003 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 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21693 62 2S 0.11783 0.17164 63 6 H 1S -0.00001 -0.00093 0.21693 64 2S -0.00093 -0.00553 0.11783 0.17164 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05255 66 2S 0.00000 0.00000 0.00000 0.00000 -0.01389 67 2PX 0.00000 0.00009 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00001 0.00027 0.00000 -0.00007 -0.03170 71 3PX 0.00001 0.00048 0.00000 -0.00003 0.00000 72 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 73 3PZ -0.00002 -0.00021 0.00000 0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00093 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00124 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 -0.00236 81 2S 0.00003 0.00027 0.00000 0.00002 -0.00192 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00065 84 2PX 0.00000 -0.00001 0.00000 0.00009 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 -0.00287 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00007 0.00001 0.00027 0.00011 88 3PX 0.00000 -0.00003 0.00001 0.00048 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00001 -0.00013 90 3PZ 0.00000 0.00004 -0.00002 -0.00021 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 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 0.00003 0.00027 0.00024 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.00000 100 2S 0.00000 -0.00014 -0.00105 -0.00589 0.00000 101 12 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00589 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 0.00009 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00033 0.00000 108 3S 0.00000 -0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00005 0.00002 0.00048 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00008 0.00020 0.00283 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00019 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00005 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 0.00009 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 -0.00001 0.00000 128 3PX 0.00002 0.00048 0.00000 -0.00005 0.00002 129 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 130 3PZ 0.00020 0.00283 0.00000 -0.00008 0.00002 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 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 -0.00019 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 161 3S 0.00000 0.00000 0.00000 0.00000 0.00061 162 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00226 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00071 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00096 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00009 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 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 66 67 68 69 70 66 2S 0.33288 67 2PX 0.00000 0.34621 68 2PY 0.00000 0.00000 0.43070 69 2PZ 0.00000 0.00000 0.00000 0.37882 70 3S 0.22132 0.00000 0.00000 0.00000 0.30237 71 3PX 0.00000 0.09508 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.07004 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.09297 0.00000 74 4XX -0.00929 0.00000 0.00000 0.00000 -0.00699 75 4YY -0.00072 0.00000 0.00000 0.00000 -0.00002 76 4ZZ -0.00291 0.00000 0.00000 0.00000 -0.00197 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 0.03823 0.00581 0.03853 0.05489 0.05282 81 2S 0.02241 0.00247 0.02221 0.03133 0.03771 82 9 C 1S -0.00065 0.00000 -0.00286 0.00000 0.00011 83 2S 0.01384 0.00000 0.04297 0.00000 0.00956 84 2PX 0.00000 0.01640 0.00000 0.00000 0.00000 85 2PY 0.04297 0.00000 0.10300 0.00000 0.03203 86 2PZ 0.00000 0.00000 0.00000 0.01211 0.00000 87 3S 0.00956 0.00000 0.03203 0.00000 -0.01174 88 3PX 0.00000 0.02166 0.00000 0.00000 0.00000 89 3PY 0.01038 0.00000 0.01886 0.00000 -0.00774 90 3PZ 0.00000 0.00000 0.00000 0.01873 0.00000 91 4XX -0.00061 0.00000 -0.00167 0.00000 -0.00101 92 4YY 0.00367 0.00000 0.00315 0.00000 0.00361 93 4ZZ -0.00064 0.00000 -0.00128 0.00000 -0.00207 94 4XY 0.00000 0.00205 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 0.00234 0.00000 97 10 H 1S -0.00020 -0.00001 -0.00045 0.00000 -0.00418 98 2S -0.00382 -0.00027 -0.00595 -0.00030 -0.01561 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00001 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00055 102 2S -0.00009 -0.00061 -0.00045 -0.00017 -0.00322 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 108 3S -0.00007 -0.00023 -0.00005 -0.00031 -0.00190 109 3PX 0.00001 0.00009 -0.00002 0.00010 0.00017 110 3PY 0.00001 -0.00007 0.00001 -0.00016 -0.00011 111 3PZ -0.00004 -0.00029 0.00000 -0.00029 -0.00170 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 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 -0.00001 0.00004 -0.00001 0.00028 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00012 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 124 2PX -0.00001 -0.00001 0.00000 -0.00002 -0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ -0.00001 -0.00003 0.00000 -0.00004 0.00044 127 3S -0.00015 -0.00017 0.00000 -0.00002 0.00071 128 3PX -0.00016 -0.00018 -0.00001 0.00018 -0.00008 129 3PY 0.00000 0.00001 0.00003 0.00002 0.00000 130 3PZ -0.00035 -0.00008 0.00000 -0.00037 0.00096 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 0.00002 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00007 138 2S -0.00017 -0.00012 -0.00003 -0.00126 -0.00144 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00005 0.00000 0.00007 0.00004 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00175 143 2PX -0.00005 0.00010 -0.00012 -0.00007 -0.00098 144 2PY -0.00016 -0.00010 -0.00034 -0.00004 -0.00391 145 2PZ 0.00000 -0.00008 -0.00014 0.00002 0.00032 146 3S -0.00015 -0.00043 0.00138 -0.00129 0.01002 147 3PX -0.00104 0.00070 -0.00111 -0.00130 -0.00459 148 3PY -0.00329 -0.00122 -0.00346 -0.00068 -0.01561 149 3PZ 0.00015 -0.00130 -0.00196 -0.00024 0.00201 150 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00008 151 4YY -0.00003 -0.00001 -0.00005 0.00001 -0.00056 152 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 153 4XY 0.00002 0.00002 0.00012 -0.00001 -0.00004 154 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00007 0.00000 0.00002 156 20 O 1S -0.00006 -0.00048 -0.00006 -0.00028 0.00128 157 2S 0.00104 0.00849 0.00171 0.00516 -0.01942 158 2PX 0.01219 0.01590 0.00661 0.01963 0.00361 159 2PY 0.00218 0.00602 -0.00067 0.00301 0.00274 160 2PZ 0.00477 0.01887 0.00318 0.00253 0.00548 161 3S -0.00734 0.01469 -0.00371 0.00746 -0.06778 162 3PX 0.02342 0.01029 0.00756 0.02076 0.00144 163 3PY 0.00626 0.00942 -0.00375 0.00481 0.00726 164 3PZ 0.00742 0.01888 0.00399 -0.00207 0.01220 165 4XX 0.00127 -0.00098 0.00104 0.00161 0.00209 166 4YY 0.00012 0.00061 0.00000 0.00028 0.00064 167 4ZZ 0.00009 0.00030 0.00043 -0.00046 0.00073 168 4XY 0.00088 0.00084 0.00020 0.00115 0.00019 169 4XZ 0.00130 0.00070 0.00034 -0.00008 0.00037 170 4YZ 0.00036 0.00123 0.00018 0.00005 0.00012 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 172 2S -0.00016 -0.00030 -0.00018 -0.00012 -0.00090 173 2PX -0.00038 -0.00036 -0.00014 -0.00041 -0.00264 174 2PY -0.00003 -0.00032 0.00000 -0.00029 0.00040 175 2PZ -0.00024 -0.00061 -0.00016 -0.00003 -0.00187 176 3S -0.00098 -0.00291 -0.00149 -0.00044 0.00149 177 3PX -0.00204 -0.00095 -0.00093 -0.00124 -0.00468 178 3PY -0.00026 -0.00173 -0.00001 -0.00153 0.00071 179 3PZ -0.00154 -0.00361 -0.00101 0.00036 -0.00045 180 4XX 0.00004 0.00011 -0.00001 0.00010 0.00003 181 4YY -0.00002 -0.00006 0.00000 -0.00004 -0.00023 182 4ZZ 0.00001 0.00007 -0.00001 0.00003 0.00025 183 4XY 0.00002 0.00000 0.00000 0.00004 0.00002 184 4XZ 0.00001 0.00009 0.00000 0.00004 -0.00010 185 4YZ 0.00000 0.00004 0.00000 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 187 2S 0.00009 -0.00002 -0.00002 0.00051 0.00239 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 189 2S 0.00017 0.00068 0.00002 0.00003 -0.00031 71 72 73 74 75 71 3PX 0.10752 72 3PY 0.00000 0.05313 73 3PZ 0.00000 0.00000 0.09326 74 4XX 0.00000 0.00000 0.00000 0.00284 75 4YY 0.00000 0.00000 0.00000 -0.00027 0.00124 76 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00008 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 0.00177 0.01252 0.02525 -0.00145 -0.00033 81 2S -0.00039 0.01031 0.02356 -0.00256 -0.00044 82 9 C 1S 0.00000 -0.00013 0.00000 0.00000 -0.00027 83 2S 0.00000 0.01037 0.00000 -0.00061 0.00367 84 2PX 0.02166 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01886 0.00000 -0.00167 0.00315 86 2PZ 0.00000 0.00000 0.01873 0.00000 0.00000 87 3S 0.00000 -0.00774 0.00000 -0.00101 0.00361 88 3PX 0.02494 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00238 0.00000 -0.00166 0.00143 90 3PZ 0.00000 0.00000 0.02710 0.00000 0.00000 91 4XX 0.00000 -0.00166 0.00000 0.00004 -0.00005 92 4YY 0.00000 0.00143 0.00000 -0.00005 -0.00005 93 4ZZ 0.00000 -0.00096 0.00000 0.00000 -0.00004 94 4XY 0.00113 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 0.00113 0.00000 0.00000 97 10 H 1S 0.00003 -0.00397 -0.00012 0.00000 0.00001 98 2S -0.00006 -0.00811 0.00007 0.00023 -0.00027 99 11 H 1S -0.00001 0.00003 0.00000 0.00000 0.00000 100 2S 0.00008 0.00046 0.00007 0.00000 0.00000 101 12 H 1S -0.00060 0.00020 -0.00018 0.00000 0.00000 102 2S -0.00284 0.00072 -0.00110 -0.00002 0.00005 103 13 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 104 2S -0.00011 -0.00002 -0.00033 0.00000 0.00000 105 2PX 0.00007 -0.00009 0.00003 0.00000 0.00000 106 2PY -0.00012 0.00002 -0.00001 0.00000 0.00000 107 2PZ -0.00016 -0.00014 -0.00046 0.00000 0.00000 108 3S -0.00155 -0.00028 -0.00263 -0.00001 0.00000 109 3PX 0.00026 -0.00044 0.00062 0.00000 0.00000 110 3PY -0.00060 0.00001 -0.00038 0.00000 0.00000 111 3PZ -0.00095 -0.00014 -0.00169 0.00000 -0.00001 112 4XX 0.00001 0.00000 0.00002 0.00000 0.00000 113 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 14 H 1S 0.00002 -0.00004 0.00001 0.00000 0.00000 119 2S 0.00011 0.00013 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00003 0.00003 0.00015 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00004 0.00000 0.00000 123 2S -0.00065 -0.00002 -0.00040 0.00000 0.00000 124 2PX -0.00038 -0.00001 -0.00034 0.00000 0.00000 125 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 126 2PZ -0.00139 -0.00005 -0.00007 0.00000 0.00000 127 3S -0.00064 -0.00007 0.00100 0.00004 -0.00002 128 3PX -0.00045 -0.00004 -0.00007 0.00004 -0.00001 129 3PY 0.00004 -0.00002 0.00005 0.00000 0.00000 130 3PZ -0.00201 -0.00009 0.00026 -0.00011 0.00000 131 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00006 0.00000 0.00000 133 4ZZ 0.00017 0.00000 0.00016 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00009 0.00000 0.00014 0.00000 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S -0.00022 -0.00006 -0.00067 0.00000 0.00000 138 2S -0.00106 -0.00020 -0.00526 -0.00007 0.00002 139 18 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 140 2S 0.00100 0.00008 0.00076 0.00000 0.00000 141 19 O 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 142 2S -0.00001 0.00149 0.00019 0.00000 0.00000 143 2PX 0.00024 0.00014 -0.00032 0.00000 0.00001 144 2PY 0.00057 -0.00411 0.00089 0.00000 0.00002 145 2PZ -0.00091 -0.00146 -0.00037 0.00000 0.00000 146 3S 0.00118 0.01200 -0.00278 -0.00009 0.00013 147 3PX -0.00122 0.00131 -0.00172 -0.00002 0.00012 148 3PY 0.00190 -0.00971 0.00219 -0.00010 0.00036 149 3PZ -0.00340 -0.00488 -0.00289 0.00004 0.00004 150 4XX -0.00011 -0.00029 0.00020 0.00000 0.00000 151 4YY -0.00001 -0.00055 0.00016 0.00000 0.00000 152 4ZZ 0.00004 -0.00014 -0.00003 0.00000 0.00000 153 4XY 0.00001 0.00009 -0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00012 -0.00024 0.00040 -0.00006 0.00001 157 2S -0.00292 0.00273 -0.00508 0.00138 -0.00019 158 2PX 0.00059 0.00088 0.00354 -0.00096 -0.00048 159 2PY -0.00034 0.00415 0.00004 0.00096 0.00017 160 2PZ 0.00691 0.00111 -0.00136 0.00397 -0.00031 161 3S -0.00105 0.00117 -0.01270 0.00244 -0.00007 162 3PX -0.00163 0.00035 0.00188 -0.00195 -0.00143 163 3PY -0.00034 0.01064 0.00017 0.00147 -0.00054 164 3PZ 0.00729 0.00218 -0.00724 0.00627 -0.00099 165 4XX -0.00128 0.00059 0.00141 -0.00007 -0.00001 166 4YY 0.00000 -0.00021 0.00012 0.00010 -0.00004 167 4ZZ 0.00113 0.00015 -0.00059 -0.00001 0.00001 168 4XY 0.00001 0.00021 0.00007 -0.00005 0.00001 169 4XZ 0.00001 0.00003 0.00008 0.00003 -0.00003 170 4YZ 0.00021 0.00012 0.00001 0.00016 0.00000 171 21 C 1S 0.00014 0.00007 0.00002 0.00000 0.00000 172 2S -0.00168 -0.00102 0.00026 0.00001 -0.00001 173 2PX -0.00116 -0.00012 -0.00122 0.00005 -0.00002 174 2PY -0.00157 -0.00078 -0.00112 0.00000 0.00000 175 2PZ -0.00288 -0.00017 0.00021 0.00004 -0.00002 176 3S -0.00488 -0.00286 0.00277 -0.00004 -0.00010 177 3PX -0.00073 -0.00046 -0.00117 -0.00001 -0.00015 178 3PY -0.00141 -0.00035 -0.00109 -0.00017 0.00003 179 3PZ -0.00620 -0.00134 0.00048 0.00044 -0.00013 180 4XX 0.00036 0.00003 0.00020 -0.00001 0.00000 181 4YY -0.00041 0.00006 -0.00032 0.00000 0.00000 182 4ZZ 0.00021 -0.00012 0.00017 0.00001 0.00000 183 4XY -0.00009 -0.00004 -0.00003 0.00000 0.00000 184 4XZ 0.00005 0.00002 0.00001 0.00001 0.00000 185 4YZ 0.00002 -0.00005 -0.00004 0.00001 0.00000 186 22 H 1S 0.00010 -0.00008 0.00018 0.00000 0.00000 187 2S -0.00042 -0.00054 0.00259 0.00009 0.00000 188 23 H 1S 0.00030 0.00000 0.00004 0.00000 0.00000 189 2S 0.00313 0.00032 -0.00042 -0.00009 0.00001 76 77 78 79 80 76 4ZZ 0.00166 77 4XY 0.00000 0.00146 78 4XZ 0.00000 0.00000 0.00147 79 4YZ 0.00000 0.00000 0.00000 0.00192 80 8 H 1S 0.00234 0.00041 0.00023 0.00377 0.21549 81 2S 0.00314 0.00010 0.00003 0.00064 0.10062 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00064 0.00000 0.00000 0.00000 -0.00020 84 2PX 0.00000 0.00205 0.00000 0.00000 -0.00001 85 2PY -0.00128 0.00000 0.00000 0.00000 -0.00045 86 2PZ 0.00000 0.00000 0.00000 0.00234 0.00000 87 3S -0.00207 0.00000 0.00000 0.00000 -0.00418 88 3PX 0.00000 0.00113 0.00000 0.00000 0.00003 89 3PY -0.00096 0.00000 0.00000 0.00000 -0.00397 90 3PZ 0.00000 0.00000 0.00000 0.00113 -0.00012 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 0.00000 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 -0.00018 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 98 2S 0.00027 0.00001 0.00001 0.00022 -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 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00011 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 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00001 128 3PX -0.00003 0.00000 0.00000 0.00000 -0.00002 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 3PZ 0.00015 0.00000 0.00002 0.00000 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 0.00011 0.00000 0.00000 0.00000 0.00003 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 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00004 0.00003 -0.00003 0.00000 0.00001 147 3PX 0.00008 0.00007 0.00000 0.00007 0.00002 148 3PY 0.00002 0.00013 -0.00004 0.00009 0.00003 149 3PZ -0.00004 0.00004 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 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 -0.00005 -0.00008 -0.00003 0.00000 157 2S 0.00007 0.00089 0.00157 0.00056 -0.00006 158 2PX 0.00157 0.00038 0.00289 0.00116 -0.00004 159 2PY 0.00023 0.00025 0.00116 0.00016 -0.00001 160 2PZ -0.00055 0.00125 0.00026 -0.00003 -0.00014 161 3S -0.00012 0.00096 0.00101 0.00085 -0.00308 162 3PX 0.00390 0.00001 0.00088 0.00070 -0.00017 163 3PY 0.00045 0.00071 0.00077 0.00045 -0.00010 164 3PZ -0.00197 0.00073 -0.00001 0.00002 -0.00288 165 4XX 0.00008 0.00004 0.00005 -0.00001 0.00003 166 4YY 0.00002 0.00002 0.00009 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 168 4XY 0.00004 0.00000 0.00013 -0.00003 0.00001 169 4XZ -0.00001 0.00003 0.00005 0.00000 0.00006 170 4YZ -0.00003 -0.00002 0.00001 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00006 0.00004 0.00006 0.00004 0.00000 174 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00003 0.00004 0.00005 0.00002 0.00000 176 3S 0.00015 0.00005 -0.00005 0.00008 0.00014 177 3PX 0.00042 0.00005 0.00006 0.00006 0.00015 178 3PY 0.00009 -0.00007 -0.00006 -0.00006 0.00018 179 3PZ -0.00008 0.00002 -0.00001 0.00004 0.00008 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 -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00001 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 -0.00016 -0.00001 -0.00003 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 81 82 83 84 85 81 2S 0.12396 82 9 C 1S 0.00024 2.05255 83 2S -0.00382 -0.01388 0.33288 84 2PX -0.00027 0.00000 0.00000 0.34621 85 2PY -0.00595 0.00000 0.00000 0.00000 0.43071 86 2PZ -0.00030 0.00000 0.00000 0.00000 0.00000 87 3S -0.01561 -0.03170 0.22133 0.00000 0.00000 88 3PX -0.00006 0.00000 0.00000 0.09508 0.00000 89 3PY -0.00811 0.00000 0.00000 0.00000 0.07004 90 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00023 -0.00093 -0.00929 0.00000 0.00000 92 4YY -0.00027 -0.00136 -0.00072 0.00000 0.00000 93 4ZZ 0.00027 -0.00124 -0.00291 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 -0.00015 -0.00236 0.03823 0.00581 0.03854 98 2S 0.00011 -0.00192 0.02241 0.00246 0.02222 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00003 0.00001 -0.00009 -0.00061 -0.00045 101 12 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 102 2S -0.00016 0.00000 0.00001 0.00001 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 108 3S 0.00014 0.00000 -0.00015 -0.00017 0.00000 109 3PX -0.00002 0.00002 -0.00016 -0.00018 -0.00001 110 3PY 0.00008 0.00000 0.00000 0.00001 0.00003 111 3PZ 0.00006 0.00002 -0.00035 -0.00008 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 0.00001 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 -0.00005 0.00001 -0.00017 -0.00012 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00001 0.00005 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 -0.00007 -0.00023 -0.00005 128 3PX -0.00010 0.00000 0.00001 0.00009 -0.00002 129 3PY 0.00003 0.00000 0.00001 -0.00007 0.00001 130 3PZ 0.00049 0.00000 -0.00004 -0.00029 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S 0.00048 0.00000 0.00002 -0.00001 0.00004 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00006 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 142 2S 0.00003 -0.00002 0.00104 0.00849 0.00171 143 2PX 0.00010 -0.00024 0.01219 0.01590 0.00661 144 2PY 0.00014 -0.00005 0.00218 0.00602 -0.00067 145 2PZ -0.00001 -0.00011 0.00478 0.01887 0.00318 146 3S 0.00029 0.00061 -0.00735 0.01469 -0.00371 147 3PX 0.00085 -0.00226 0.02342 0.01029 0.00755 148 3PY 0.00122 -0.00071 0.00625 0.00942 -0.00375 149 3PZ -0.00018 -0.00096 0.00742 0.01889 0.00399 150 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 151 4YY 0.00002 -0.00001 0.00012 0.00061 0.00000 152 4ZZ -0.00001 -0.00001 0.00009 0.00030 0.00043 153 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 154 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 155 4YZ -0.00001 -0.00004 0.00036 0.00123 0.00018 156 20 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 157 2S -0.00225 0.00000 -0.00003 -0.00003 -0.00007 158 2PX -0.00058 0.00000 -0.00005 0.00010 -0.00012 159 2PY -0.00012 0.00000 -0.00016 -0.00010 -0.00034 160 2PZ -0.00325 0.00000 0.00000 -0.00008 -0.00014 161 3S -0.01369 -0.00001 -0.00015 -0.00043 0.00138 162 3PX 0.00034 0.00004 -0.00104 0.00070 -0.00111 163 3PY -0.00030 0.00011 -0.00329 -0.00122 -0.00346 164 3PZ -0.01157 -0.00001 0.00015 -0.00130 -0.00196 165 4XX 0.00011 0.00000 0.00000 -0.00001 -0.00005 166 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00005 167 4ZZ 0.00047 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 169 4XZ 0.00007 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00004 0.00000 0.00002 0.00002 0.00007 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00020 0.00000 -0.00016 -0.00030 -0.00018 173 2PX 0.00020 0.00000 -0.00038 -0.00036 -0.00014 174 2PY 0.00017 0.00000 -0.00003 -0.00032 0.00000 175 2PZ 0.00029 0.00000 -0.00024 -0.00061 -0.00016 176 3S 0.00131 0.00009 -0.00098 -0.00291 -0.00149 177 3PX 0.00123 0.00018 -0.00204 -0.00095 -0.00093 178 3PY 0.00115 0.00001 -0.00026 -0.00173 -0.00001 179 3PZ 0.00056 0.00012 -0.00154 -0.00361 -0.00101 180 4XX 0.00001 0.00000 0.00004 0.00011 -0.00001 181 4YY 0.00001 0.00000 -0.00002 -0.00006 0.00000 182 4ZZ -0.00003 0.00000 0.00001 0.00007 -0.00001 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 186 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00038 0.00000 0.00009 -0.00002 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00008 0.00000 0.00017 0.00068 0.00002 86 87 88 89 90 86 2PZ 0.37881 87 3S 0.00000 0.30240 88 3PX 0.00000 0.00000 0.10751 89 3PY 0.00000 0.00000 0.00000 0.05313 90 3PZ 0.09297 0.00000 0.00000 0.00000 0.09326 91 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00197 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 0.05488 0.05282 0.00177 0.01253 0.02524 98 2S 0.03132 0.03771 -0.00039 0.01031 0.02355 99 11 H 1S 0.00000 -0.00055 -0.00060 0.00020 -0.00018 100 2S -0.00017 -0.00323 -0.00284 0.00072 -0.00110 101 12 H 1S 0.00000 0.00001 -0.00001 0.00003 0.00000 102 2S 0.00000 0.00040 0.00008 0.00045 0.00007 103 13 C 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S -0.00002 -0.00003 -0.00065 -0.00002 -0.00040 105 2PX -0.00002 -0.00003 -0.00038 -0.00001 -0.00034 106 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 107 2PZ -0.00004 0.00044 -0.00139 -0.00005 -0.00007 108 3S -0.00002 0.00071 -0.00064 -0.00007 0.00099 109 3PX 0.00018 -0.00008 -0.00045 -0.00004 -0.00007 110 3PY 0.00002 0.00000 0.00004 -0.00002 0.00005 111 3PZ -0.00037 0.00096 -0.00201 -0.00009 0.00026 112 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 113 4YY 0.00000 -0.00002 -0.00004 0.00000 -0.00006 114 4ZZ 0.00001 0.00004 0.00017 0.00000 0.00016 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00002 0.00009 0.00000 0.00014 117 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 118 14 H 1S -0.00001 -0.00007 -0.00022 -0.00006 -0.00067 119 2S -0.00126 -0.00144 -0.00105 -0.00020 -0.00526 120 15 H 1S 0.00000 0.00000 0.00004 0.00000 0.00002 121 2S 0.00007 0.00004 0.00100 0.00008 0.00076 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 123 2S 0.00000 -0.00017 -0.00011 -0.00002 -0.00033 124 2PX 0.00000 0.00000 0.00007 -0.00009 0.00003 125 2PY 0.00000 -0.00002 -0.00012 0.00002 -0.00001 126 2PZ 0.00000 -0.00038 -0.00016 -0.00014 -0.00046 127 3S -0.00031 -0.00190 -0.00154 -0.00028 -0.00263 128 3PX 0.00010 0.00017 0.00026 -0.00044 0.00062 129 3PY -0.00016 -0.00011 -0.00060 0.00001 -0.00038 130 3PZ -0.00029 -0.00170 -0.00095 -0.00014 -0.00168 131 4XX 0.00000 0.00001 0.00001 0.00000 0.00002 132 4YY 0.00000 0.00000 -0.00001 0.00001 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 137 17 H 1S 0.00000 0.00000 0.00002 -0.00004 0.00001 138 2S -0.00001 0.00028 0.00011 0.00013 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00012 0.00003 0.00003 0.00015 141 19 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 142 2S 0.00516 -0.01942 -0.00292 0.00272 -0.00508 143 2PX 0.01964 0.00361 0.00058 0.00087 0.00354 144 2PY 0.00301 0.00274 -0.00034 0.00416 0.00004 145 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 146 3S 0.00746 -0.06779 -0.00104 0.00117 -0.01270 147 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 148 3PY 0.00481 0.00726 -0.00034 0.01064 0.00017 149 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 150 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 151 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 152 4ZZ -0.00046 0.00073 0.00114 0.00015 -0.00059 153 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 154 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 155 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 156 20 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 157 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 158 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 159 2PY -0.00004 -0.00391 0.00057 -0.00411 0.00089 160 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 161 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 162 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 163 3PY -0.00068 -0.01561 0.00190 -0.00972 0.00219 164 3PZ -0.00025 0.00201 -0.00340 -0.00487 -0.00289 165 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 166 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 167 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 168 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 171 21 C 1S 0.00000 0.00006 0.00014 0.00007 0.00002 172 2S -0.00012 -0.00090 -0.00167 -0.00102 0.00026 173 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 174 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 175 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 176 3S -0.00044 0.00149 -0.00488 -0.00286 0.00277 177 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 178 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 179 3PZ 0.00036 -0.00045 -0.00620 -0.00134 0.00048 180 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 181 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 182 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 183 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 184 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 185 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 186 22 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 187 2S 0.00051 0.00239 -0.00042 -0.00054 0.00259 188 23 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 189 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 91 92 93 94 95 91 4XX 0.00284 92 4YY -0.00027 0.00124 93 4ZZ -0.00019 -0.00008 0.00166 94 4XY 0.00000 0.00000 0.00000 0.00146 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 98 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 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 0.00000 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 0.00004 -0.00002 0.00001 0.00000 0.00002 109 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00011 0.00000 0.00015 0.00000 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 -0.00007 0.00002 0.00011 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00002 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 -0.00006 0.00001 0.00000 -0.00005 -0.00008 142 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 143 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 144 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 145 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 146 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 147 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 148 3PY 0.00147 -0.00054 0.00045 0.00071 0.00076 149 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 150 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 151 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 152 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 153 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 154 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 155 4YZ 0.00016 0.00000 -0.00003 -0.00002 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 0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 162 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 163 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 164 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 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 0.00001 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 0.00001 -0.00001 0.00002 0.00002 0.00001 173 2PX 0.00005 -0.00002 0.00006 0.00004 0.00006 174 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 175 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 176 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 177 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 178 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 179 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 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 0.00009 0.00000 -0.00016 -0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00009 0.00001 0.00003 0.00000 0.00001 96 97 98 99 100 96 4YZ 0.00192 97 10 H 1S 0.00377 0.21549 98 2S 0.00064 0.10062 0.12397 99 11 H 1S 0.00000 0.00000 -0.00011 0.21714 100 2S 0.00001 -0.00011 -0.00016 0.11577 0.16496 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00016 104 2S 0.00000 0.00000 0.00002 -0.00013 -0.00247 105 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00020 106 2PY 0.00000 0.00000 0.00000 -0.00028 -0.00446 107 2PZ 0.00000 0.00000 0.00004 -0.00025 -0.00431 108 3S 0.00000 -0.00001 -0.00002 -0.00400 -0.01623 109 3PX 0.00000 -0.00002 -0.00010 -0.00014 -0.00051 110 3PY -0.00001 0.00000 0.00003 -0.00097 -0.00527 111 3PZ 0.00000 0.00002 0.00049 -0.00282 -0.00972 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00065 114 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00004 0.00010 118 14 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.00027 119 2S 0.00000 0.00003 0.00048 -0.00039 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 121 2S 0.00000 0.00000 -0.00006 -0.00017 -0.00034 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00029 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 127 3S 0.00000 0.00000 0.00014 0.00007 0.00130 128 3PX 0.00000 0.00000 -0.00002 0.00000 0.00003 129 3PY 0.00000 0.00000 0.00008 0.00023 0.00301 130 3PZ 0.00000 0.00000 0.00006 0.00000 0.00018 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 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 -0.00005 0.00000 -0.00015 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 141 19 O 1S -0.00003 0.00000 0.00016 0.00000 0.00000 142 2S 0.00056 -0.00006 -0.00225 0.00000 0.00002 143 2PX 0.00116 -0.00004 -0.00058 0.00000 0.00000 144 2PY 0.00016 -0.00001 -0.00012 0.00000 0.00002 145 2PZ -0.00003 -0.00014 -0.00325 0.00000 0.00000 146 3S 0.00085 -0.00308 -0.01369 0.00000 0.00026 147 3PX 0.00070 -0.00017 0.00034 0.00000 0.00011 148 3PY 0.00045 -0.00010 -0.00030 0.00000 0.00012 149 3PZ 0.00002 -0.00288 -0.01157 0.00000 0.00001 150 4XX -0.00001 0.00003 0.00011 0.00000 -0.00001 151 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 152 4ZZ -0.00001 0.00008 0.00047 0.00000 0.00000 153 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00006 0.00007 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00003 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00010 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 0.00001 0.00029 0.00000 0.00000 162 3PX 0.00007 0.00002 0.00085 0.00000 -0.00001 163 3PY 0.00009 0.00003 0.00122 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00018 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00020 0.00000 0.00000 173 2PX 0.00004 0.00000 0.00020 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 175 2PZ 0.00002 0.00000 0.00029 0.00000 0.00000 176 3S 0.00008 0.00014 0.00131 0.00000 -0.00001 177 3PX 0.00006 0.00015 0.00123 0.00000 -0.00001 178 3PY -0.00006 0.00019 0.00115 0.00000 -0.00001 179 3PZ 0.00004 0.00008 0.00056 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 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00001 -0.00001 -0.00038 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00008 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21714 102 2S 0.11577 0.16496 103 13 C 1S 0.00000 0.00000 2.05092 104 2S 0.00000 0.00006 -0.01170 0.30682 105 2PX 0.00000 0.00000 0.00000 0.00000 0.41187 106 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 108 3S 0.00007 0.00130 -0.03425 0.22724 0.00000 109 3PX 0.00000 0.00003 0.00000 0.00000 0.10595 110 3PY 0.00023 0.00301 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00018 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00141 0.00014 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00365 0.00000 114 4ZZ 0.00000 0.00000 -0.00129 -0.00249 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 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00170 0.02784 0.07933 119 2S 0.00000 -0.00015 -0.00043 0.00951 0.05033 120 15 H 1S 0.00000 0.00000 -0.00166 0.02734 0.04267 121 2S 0.00000 -0.00011 -0.00064 0.00994 0.02851 122 16 C 1S 0.00000 0.00016 0.00000 -0.00013 0.00000 123 2S -0.00013 -0.00247 -0.00013 0.00349 0.00000 124 2PX -0.00001 -0.00020 0.00000 0.00000 -0.00004 125 2PY -0.00028 -0.00446 -0.00105 0.02291 0.00000 126 2PZ -0.00025 -0.00431 0.00000 0.00000 0.00000 127 3S -0.00400 -0.01623 0.00028 0.00260 0.00000 128 3PX -0.00014 -0.00051 0.00000 0.00000 -0.00093 129 3PY -0.00097 -0.00527 -0.00147 0.02052 0.00000 130 3PZ -0.00282 -0.00972 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00003 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00065 -0.00011 0.00250 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00022 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00000 0.00114 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00027 0.00000 -0.00011 -0.00012 138 2S -0.00039 -0.00001 0.00009 -0.00166 -0.00196 139 18 H 1S 0.00000 -0.00015 0.00000 -0.00013 -0.00008 140 2S -0.00017 -0.00034 0.00013 -0.00208 -0.00121 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 -0.00010 147 3PX 0.00000 -0.00001 0.00000 -0.00005 -0.00014 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00010 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 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00026 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00011 0.00000 0.00001 0.00000 163 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 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 -0.00002 -0.00006 177 3PX 0.00000 -0.00001 0.00000 0.00002 0.00014 178 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 179 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00013 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 -0.00002 0.00018 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 0.38124 107 2PZ 0.00000 0.38896 108 3S 0.00000 0.00000 0.30210 109 3PX 0.00000 0.00000 0.00000 0.08585 110 3PY 0.09886 0.00000 0.00000 0.00000 0.08588 111 3PZ 0.00000 0.10249 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00022 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00010 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 0.01254 0.00673 0.03034 0.05115 0.00786 119 2S 0.00744 0.00404 -0.00477 0.04890 0.00646 120 15 H 1S 0.00966 0.04456 0.03402 0.02647 0.00709 121 2S 0.00580 0.02893 0.01332 0.02783 0.00655 122 16 C 1S -0.00105 0.00000 0.00028 0.00000 -0.00147 123 2S 0.02291 0.00000 0.00260 0.00000 0.02051 124 2PX 0.00000 0.00000 0.00000 -0.00093 0.00000 125 2PY 0.07729 0.00000 0.02762 0.00000 0.03407 126 2PZ 0.00000 0.00042 0.00000 0.00000 0.00000 127 3S 0.02762 0.00000 -0.01566 0.00000 0.01958 128 3PX 0.00000 0.00000 0.00000 -0.00257 0.00000 129 3PY 0.03407 0.00000 0.01958 0.00000 0.01442 130 3PZ 0.00000 -0.00123 0.00000 0.00000 0.00000 131 4XX -0.00056 0.00000 -0.00079 0.00000 -0.00111 132 4YY 0.00251 0.00000 0.00369 0.00000 0.00189 133 4ZZ -0.00064 0.00000 -0.00124 0.00000 -0.00167 134 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 137 17 H 1S -0.00032 0.00000 -0.00122 -0.00112 -0.00278 138 2S -0.00464 -0.00003 -0.00090 -0.00408 -0.00870 139 18 H 1S -0.00033 -0.00008 -0.00222 -0.00056 -0.00202 140 2S -0.00487 -0.00081 -0.00793 -0.00243 -0.00760 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00009 -0.00007 -0.00001 143 2PX 0.00000 0.00000 -0.00006 -0.00019 -0.00004 144 2PY 0.00000 0.00000 0.00002 0.00004 -0.00002 145 2PZ 0.00000 0.00000 -0.00006 -0.00031 -0.00004 146 3S 0.00000 -0.00004 -0.00078 -0.00100 -0.00007 147 3PX -0.00001 -0.00005 -0.00049 -0.00116 -0.00027 148 3PY 0.00000 -0.00001 0.00015 0.00019 -0.00015 149 3PZ -0.00001 0.00002 -0.00046 -0.00169 -0.00024 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00002 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 160 2PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 161 3S 0.00000 0.00000 0.00006 -0.00005 -0.00001 162 3PX 0.00000 0.00001 0.00035 -0.00009 -0.00017 163 3PY 0.00000 0.00000 -0.00004 -0.00024 -0.00002 164 3PZ 0.00000 0.00000 0.00015 0.00012 -0.00007 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 -0.00004 0.00000 173 2PX 0.00000 0.00000 -0.00002 -0.00005 0.00000 174 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00003 -0.00006 0.00001 176 3S 0.00000 0.00000 -0.00008 -0.00026 0.00001 177 3PX 0.00002 0.00001 0.00016 0.00044 0.00013 178 3PY 0.00000 0.00000 0.00001 -0.00001 -0.00001 179 3PZ 0.00001 0.00000 -0.00013 -0.00058 0.00006 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00008 -0.00006 0.00000 187 2S -0.00001 0.00000 -0.00056 0.00109 -0.00010 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00001 0.00001 111 112 113 114 115 111 3PZ 0.09074 112 4XX 0.00000 0.00113 113 4YY 0.00000 -0.00011 0.00121 114 4ZZ 0.00000 -0.00006 -0.00011 0.00105 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00096 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 0.00549 0.00438 -0.00079 -0.00093 0.00195 119 2S 0.00408 0.00431 -0.00101 -0.00230 0.00042 120 15 H 1S 0.02917 0.00062 -0.00087 0.00098 0.00087 121 2S 0.02844 0.00050 -0.00155 0.00172 0.00021 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00250 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00114 125 2PY 0.00000 -0.00056 0.00251 -0.00064 0.00000 126 2PZ -0.00123 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00079 0.00369 -0.00124 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 129 3PY 0.00000 -0.00111 0.00189 -0.00167 0.00000 130 3PZ -0.00415 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 -0.00002 -0.00001 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00072 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00020 0.00000 0.00002 0.00000 0.00005 138 2S -0.00031 -0.00005 -0.00016 0.00020 0.00028 139 18 H 1S -0.00076 0.00000 0.00003 0.00000 0.00003 140 2S -0.00160 0.00013 -0.00003 0.00003 0.00017 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00028 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 146 3S -0.00014 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00167 0.00001 0.00000 -0.00001 0.00000 148 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00090 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00012 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00010 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 -0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 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 0.00006 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00130 117 4YZ 0.00000 0.00091 118 14 H 1S 0.00105 0.00021 0.21593 119 2S 0.00029 0.00003 0.11187 0.16628 120 15 H 1S 0.00338 0.00098 -0.00052 -0.00841 0.21529 121 2S 0.00078 0.00021 -0.00817 -0.02546 0.11394 122 16 C 1S 0.00000 0.00000 0.00000 0.00009 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00166 -0.00013 124 2PX 0.00000 0.00000 -0.00012 -0.00196 -0.00008 125 2PY 0.00000 0.00000 -0.00032 -0.00464 -0.00033 126 2PZ 0.00000 0.00104 0.00000 -0.00003 -0.00008 127 3S 0.00000 0.00000 -0.00122 -0.00090 -0.00222 128 3PX 0.00000 0.00000 -0.00112 -0.00407 -0.00056 129 3PY 0.00000 0.00000 -0.00278 -0.00870 -0.00202 130 3PZ 0.00000 0.00072 -0.00020 -0.00031 -0.00076 131 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00028 0.00003 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00003 137 17 H 1S 0.00000 0.00000 -0.00003 -0.00165 0.00000 138 2S -0.00001 0.00002 -0.00165 -0.00908 0.00041 139 18 H 1S 0.00000 0.00003 0.00000 0.00041 -0.00005 140 2S -0.00003 0.00015 0.00038 0.00361 -0.00202 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00014 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00058 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00128 0.00000 146 3S 0.00000 0.00000 -0.00014 0.00092 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00353 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00671 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00008 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 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 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S 0.00000 0.00000 0.00000 0.00016 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00008 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 0.00001 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00016 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00018 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 176 3S 0.00000 0.00000 -0.00011 -0.00101 0.00000 177 3PX 0.00000 0.00000 0.00017 0.00046 0.00000 178 3PY 0.00000 0.00000 0.00009 0.00062 0.00000 179 3PZ 0.00000 0.00000 -0.00022 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00038 0.00000 187 2S 0.00000 0.00000 0.00030 -0.00172 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 189 2S 0.00000 0.00000 0.00001 0.00025 0.00000 121 122 123 124 125 121 2S 0.15893 122 16 C 1S 0.00013 2.05092 123 2S -0.00208 -0.01170 0.30682 124 2PX -0.00121 0.00000 0.00000 0.41187 125 2PY -0.00487 0.00000 0.00000 0.00000 0.38124 126 2PZ -0.00081 0.00000 0.00000 0.00000 0.00000 127 3S -0.00793 -0.03425 0.22724 0.00000 0.00000 128 3PX -0.00243 0.00000 0.00000 0.10595 0.00000 129 3PY -0.00760 0.00000 0.00000 0.00000 0.09886 130 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00013 -0.00141 0.00014 0.00000 0.00000 132 4YY -0.00003 -0.00123 -0.00365 0.00000 0.00000 133 4ZZ 0.00003 -0.00129 -0.00249 0.00000 0.00000 134 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00170 0.02784 0.07934 0.01254 138 2S 0.00361 -0.00043 0.00951 0.05034 0.00744 139 18 H 1S -0.00202 -0.00166 0.02734 0.04264 0.00967 140 2S -0.00835 -0.00064 0.00994 0.02849 0.00581 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 0.00004 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00002 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 -0.00001 -0.00010 0.00000 162 3PX -0.00001 0.00000 -0.00005 -0.00014 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 -0.00010 -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 0.00002 0.00000 -0.00002 -0.00006 0.00000 177 3PX -0.00002 0.00000 0.00002 0.00014 0.00002 178 3PY -0.00001 0.00000 0.00000 0.00003 0.00000 179 3PZ 0.00000 0.00000 -0.00001 -0.00013 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 0.00008 0.00000 -0.00002 0.00018 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.38896 127 3S 0.00000 0.30210 128 3PX 0.00000 0.00000 0.08586 129 3PY 0.00000 0.00000 0.00000 0.08588 130 3PZ 0.10248 0.00000 0.00000 0.00000 0.09073 131 4XX 0.00000 -0.00022 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00010 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 0.00672 0.03034 0.05116 0.00787 0.00548 138 2S 0.00403 -0.00478 0.04891 0.00646 0.00407 139 18 H 1S 0.04457 0.03402 0.02645 0.00710 0.02918 140 2S 0.02894 0.01332 0.02781 0.00656 0.02844 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 0.00002 -0.00001 -0.00002 0.00000 144 2PY 0.00000 0.00000 -0.00002 0.00000 0.00001 145 2PZ 0.00000 0.00001 0.00002 -0.00001 0.00000 146 3S 0.00000 0.00006 -0.00005 -0.00001 0.00012 147 3PX 0.00001 0.00035 -0.00009 -0.00017 0.00008 148 3PY 0.00000 -0.00004 -0.00024 -0.00002 0.00010 149 3PZ 0.00000 0.00015 0.00012 -0.00007 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 -0.00009 -0.00007 -0.00001 0.00001 158 2PX 0.00000 -0.00006 -0.00019 -0.00004 0.00028 159 2PY 0.00000 0.00002 0.00004 -0.00002 -0.00002 160 2PZ 0.00000 -0.00006 -0.00031 -0.00004 0.00019 161 3S -0.00004 -0.00078 -0.00100 -0.00007 -0.00014 162 3PX -0.00005 -0.00049 -0.00116 -0.00026 0.00167 163 3PY -0.00001 0.00015 0.00019 -0.00015 -0.00013 164 3PZ 0.00002 -0.00046 -0.00169 -0.00024 0.00090 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00001 0.00002 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00002 0.00000 0.00001 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 0.00000 -0.00001 -0.00004 0.00000 0.00000 173 2PX 0.00000 -0.00002 -0.00005 0.00000 -0.00001 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00003 -0.00006 0.00001 0.00000 176 3S 0.00000 -0.00008 -0.00026 0.00001 -0.00001 177 3PX 0.00001 0.00016 0.00044 0.00013 0.00005 178 3PY 0.00000 0.00001 -0.00001 -0.00001 0.00002 179 3PZ 0.00000 -0.00013 -0.00058 0.00006 -0.00007 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 -0.00006 0.00000 0.00000 187 2S 0.00000 -0.00056 0.00109 -0.00010 0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00001 0.00001 0.00002 131 132 133 134 135 131 4XX 0.00114 132 4YY -0.00011 0.00121 133 4ZZ -0.00006 -0.00011 0.00105 134 4XY 0.00000 0.00000 0.00000 0.00096 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00438 -0.00079 -0.00093 0.00195 0.00104 138 2S 0.00431 -0.00101 -0.00230 0.00042 0.00029 139 18 H 1S 0.00062 -0.00087 0.00099 0.00087 0.00338 140 2S 0.00050 -0.00155 0.00172 0.00021 0.00078 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 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00091 137 17 H 1S 0.00021 0.21593 138 2S 0.00003 0.11187 0.16629 139 18 H 1S 0.00098 -0.00052 -0.00841 0.21529 140 2S 0.00021 -0.00818 -0.02546 0.11394 0.15893 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00000 0.00000 0.00016 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00013 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00017 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00008 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 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00014 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00128 0.00000 0.00000 161 3S 0.00000 -0.00014 0.00092 0.00000 0.00004 162 3PX 0.00000 0.00000 0.00353 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00672 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00008 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00016 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S 0.00000 -0.00011 -0.00101 0.00000 0.00002 177 3PX 0.00000 0.00017 0.00046 0.00000 -0.00002 178 3PY 0.00000 0.00009 0.00062 0.00000 -0.00001 179 3PZ 0.00000 -0.00022 0.00006 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 187 2S 0.00000 0.00030 -0.00172 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 189 2S 0.00000 0.00001 0.00025 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64791 144 2PY 0.00000 0.00000 0.00000 0.66560 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71653 146 3S -0.04102 0.45245 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21181 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 162 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01063 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02342 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 187 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 188 23 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 189 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 146 147 148 149 150 146 3S 0.75618 147 3PX 0.00000 0.26577 148 3PY 0.00000 0.00000 0.26979 149 3PZ 0.00000 0.00000 0.00000 0.30851 150 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 151 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 159 2PY -0.00113 0.00000 -0.00629 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 161 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 162 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 163 3PY -0.00516 0.00000 -0.02518 0.00000 -0.00006 164 3PZ 0.00000 0.00000 0.00000 0.00163 0.00000 165 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01971 0.01197 -0.00038 175 2PZ 0.00307 0.00160 0.01544 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00420 -0.00312 -0.03002 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00219 -0.02178 -0.00266 0.00434 0.00072 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00008 0.00079 153 4XY 0.00000 0.00000 0.00161 154 4XZ 0.00000 0.00000 0.00000 0.00045 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.04159 0.50359 158 2PX 0.00000 0.00000 0.64791 159 2PY 0.00000 0.00000 0.00000 0.66562 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.71651 161 3S -0.04102 0.45245 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23211 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01256 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02341 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 187 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00756 188 23 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 189 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 161 162 163 164 165 161 3S 0.75617 162 3PX 0.00000 0.26577 163 3PY 0.00000 0.00000 0.26980 164 3PZ 0.00000 0.00000 0.00000 0.30850 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01969 0.01198 -0.00038 175 2PZ 0.00307 0.00160 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00761 -0.00014 179 3PZ -0.00504 0.00430 0.00682 0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00420 -0.00312 -0.03003 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00220 -0.02178 -0.00267 0.00434 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42804 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42489 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08273 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00408 0.00000 0.05686 188 23 H 1S -0.00189 0.03334 0.09740 0.00000 0.00386 189 2S -0.00112 0.01682 0.05688 0.00000 0.00315 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02576 -0.00569 188 23 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19877 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04733 0.11454 0.16573 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74796 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70384 18 2PX 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32769 23 3PY 0.24310 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61236 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32196 53 3PY 0.20204 54 3PZ 0.30109 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75708 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75710 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25386 89 3PY 0.17400 90 3PZ 0.26762 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32146 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52122 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55961 164 3PZ 0.56877 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73001 174 2PY 0.53059 175 2PZ 0.72493 176 3S 0.45532 177 3PX 0.24765 178 3PY 0.09849 179 3PZ 0.23700 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906194 0.553443 -0.043942 0.509921 0.367130 -0.051750 2 C 0.553443 4.999244 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043942 -0.022711 4.999283 0.553411 0.006077 -0.052128 4 C 0.509921 -0.043943 0.553411 4.906259 -0.051752 0.367131 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624220 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367131 -0.007408 0.624220 7 C -0.016883 0.109639 -0.006324 -0.022838 0.000631 -0.000074 8 H -0.004213 -0.018620 0.001041 0.002106 0.000298 0.000020 9 C -0.022830 -0.006324 0.109658 -0.016903 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018630 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031230 -0.033026 0.374473 -0.023518 -0.000156 0.005698 14 H 0.001073 0.001390 -0.033813 0.003493 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039437 -0.005865 -0.000001 -0.000050 16 C -0.023519 0.374479 -0.033020 -0.031232 0.005698 -0.000156 17 H 0.003492 -0.033820 0.001388 0.001074 -0.000199 0.000017 18 H -0.005861 -0.039431 0.002385 0.001687 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010798 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010793 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016883 -0.004213 -0.022830 0.002106 0.007379 -0.042415 2 C 0.109639 -0.018620 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109658 -0.018630 0.361914 0.000137 4 C -0.022838 0.002106 -0.016903 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923709 0.381030 0.490230 -0.042178 0.001100 -0.008899 8 H 0.381030 0.540689 -0.042178 -0.000191 -0.000034 -0.000379 9 C 0.490230 -0.042178 4.923720 0.381032 -0.008904 0.001099 10 H -0.042178 -0.000191 0.381032 0.540700 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008904 -0.000381 0.613632 -0.000004 12 H -0.008899 -0.000379 0.001099 -0.000034 -0.000004 0.613635 13 C -0.014422 0.000286 -0.004125 0.000461 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010502 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004114 0.000460 -0.014418 0.000286 0.005215 -0.051201 17 H -0.010513 0.000522 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 O -0.039176 0.002500 0.230646 -0.036733 0.000524 -0.000011 20 O 0.230653 -0.036732 -0.039179 0.002500 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058176 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003983 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001689 -0.023519 0.003492 -0.005861 2 C -0.033026 0.001390 0.002383 0.374479 -0.033820 -0.039431 3 C 0.374473 -0.033813 -0.039437 -0.033020 0.001388 0.002385 4 C -0.023518 0.003493 -0.005865 -0.031232 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014422 0.000553 0.000341 -0.004114 -0.010513 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 9 C -0.004125 -0.010502 0.002064 -0.014418 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000667 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051201 -0.000665 -0.000657 13 C 5.060582 0.352750 0.375820 0.333679 -0.027674 -0.034061 14 H 0.352750 0.605940 -0.042566 -0.027676 -0.012412 0.004404 15 H 0.375820 -0.042566 0.602092 -0.034060 0.004405 -0.012447 16 C 0.333679 -0.027676 -0.034060 5.060592 0.352743 0.375819 17 H -0.027674 -0.012412 0.004405 0.352743 0.605951 -0.042571 18 H -0.034061 0.004404 -0.012447 0.375819 -0.042571 0.602096 19 O -0.004494 0.013075 0.000029 0.000320 0.000124 -0.000028 20 O 0.000321 0.000124 -0.000028 -0.004501 0.013085 0.000029 21 C -0.000448 -0.000291 -0.000014 -0.000448 -0.000292 -0.000014 22 H 0.000521 -0.001802 0.000088 0.000523 -0.001805 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000388 -0.010793 0.000260 0.000714 -0.000074 3 C -0.010798 -0.000389 0.000260 0.000714 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039176 0.230653 -0.058175 0.004888 0.003983 8 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 9 C 0.230646 -0.039179 -0.058176 0.004888 0.003982 10 H -0.036733 0.002500 0.005649 -0.000394 0.000081 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000523 -0.000038 0.000009 0.000000 13 C -0.004494 0.000321 -0.000448 0.000521 0.000065 14 H 0.013075 0.000124 -0.000291 -0.001802 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004501 -0.000448 0.000523 0.000065 17 H 0.000124 0.013085 -0.000292 -0.001805 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190570 -0.042486 0.255658 -0.050945 -0.035473 20 O -0.042486 8.190553 0.255654 -0.050943 -0.035472 21 C 0.255658 0.255654 4.669060 0.360623 0.366225 22 H -0.050945 -0.050943 0.360623 0.665540 -0.072754 23 H -0.035473 -0.035472 0.366225 -0.072754 0.618306 Mulliken charges: 1 1 C -0.110654 2 C -0.149464 3 C -0.149476 4 C -0.110652 5 H 0.115828 6 H 0.115826 7 C 0.074776 8 H 0.168164 9 C 0.074767 10 H 0.168164 11 H 0.122807 12 H 0.122801 13 C -0.285518 14 H 0.146534 15 H 0.146381 16 C -0.285534 17 H 0.146544 18 H 0.146375 19 O -0.473954 20 O -0.473950 21 C 0.199149 22 H 0.140554 23 H 0.150531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026663 3 C -0.026669 4 C 0.005174 7 C 0.242940 9 C 0.242931 13 C 0.007397 16 C 0.007386 19 O -0.473954 20 O -0.473950 21 C 0.490234 APT charges: 1 1 C -0.099142 2 C 0.123487 3 C 0.123540 4 C -0.099235 5 H 0.001911 6 H 0.001912 7 C 0.345752 8 H 0.008174 9 C 0.345716 10 H 0.008169 11 H -0.027086 12 H -0.027094 13 C 0.068945 14 H -0.021299 15 H -0.041895 16 C 0.068939 17 H -0.021292 18 H -0.041895 19 O -0.678471 20 O -0.678533 21 C 0.788443 22 H -0.070693 23 H -0.078353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097231 2 C 0.096393 3 C 0.096454 4 C -0.097323 7 C 0.353927 9 C 0.353885 13 C 0.005751 16 C 0.005752 19 O -0.678471 20 O -0.678533 21 C 0.639398 Electronic spatial extent (au): = 1462.8821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= 2.5922 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= 2.5922 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3318 YYY= 0.0012 ZZZ= -4.5898 XYY= -4.5857 XXY= -0.0012 XXZ= 2.3232 XZZ= 4.2928 YZZ= -0.0004 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3564 YYYY= -454.0204 ZZZZ= -400.8085 XXXY= -0.0009 XXXZ= 25.2455 YYYX= 0.0018 YYYZ= -0.0009 ZZZX= -1.4221 ZZZY= 0.0019 XXYY= -270.3074 XXZZ= -230.4609 YYZZ= -137.0169 XXYZ= -0.0019 YYXZ= 2.4750 ZZXY= 0.0007 N-N= 6.505329557379D+02 E-N=-2.466034441473D+03 KE= 4.958567596945D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026220 2 O -19.176831 29.026283 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.889997 7 O -10.186413 15.884517 8 O -10.180369 15.882765 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885789 12 O -1.107173 2.296510 13 O -1.013197 2.785731 14 O -0.829083 1.400530 15 O -0.765910 1.721693 16 O -0.733695 1.473751 17 O -0.728677 1.513931 18 O -0.643757 1.895236 19 O -0.614531 1.756567 20 O -0.603989 1.457184 21 O -0.584676 1.408521 22 O -0.532375 1.336094 23 O -0.511540 1.178842 24 O -0.494177 0.996015 25 O -0.470195 1.352492 26 O -0.446713 1.573910 27 O -0.443553 1.142942 28 O -0.441047 1.573824 29 O -0.405580 1.357445 30 O -0.397902 1.212977 31 O -0.389634 1.719172 32 O -0.384146 1.292280 33 O -0.373290 1.575063 34 O -0.355257 2.366690 35 O -0.348817 1.413656 36 O -0.328581 1.796920 37 O -0.319424 1.470123 38 O -0.317078 1.391302 39 O -0.286260 1.368448 40 O -0.198005 1.279512 41 O -0.185596 1.798751 42 V -0.006987 1.479519 43 V 0.010187 1.673715 44 V 0.083786 0.940057 45 V 0.112325 0.984478 46 V 0.119133 1.770276 47 V 0.122471 1.842768 48 V 0.123159 1.000007 49 V 0.135170 1.073429 50 V 0.144244 1.535412 51 V 0.145258 1.041192 52 V 0.163942 1.653344 53 V 0.171443 1.388376 54 V 0.177647 1.367793 55 V 0.192700 1.270980 56 V 0.197773 2.353312 57 V 0.203001 1.219666 58 V 0.228879 1.314527 59 V 0.236119 1.143573 60 V 0.242720 1.412602 61 V 0.249115 1.439815 62 V 0.304388 1.683473 63 V 0.313628 1.479589 64 V 0.326617 1.752238 65 V 0.370137 2.525680 66 V 0.432160 1.929589 67 V 0.473979 1.814288 68 V 0.477975 1.842661 69 V 0.491400 1.616025 70 V 0.508305 2.036360 71 V 0.523168 2.095540 72 V 0.546532 2.522608 73 V 0.547872 1.755775 74 V 0.548669 2.108143 75 V 0.568906 2.371545 76 V 0.579346 2.171899 77 V 0.607435 2.323855 78 V 0.613354 1.950975 79 V 0.618226 1.942457 80 V 0.636305 2.358881 81 V 0.663089 2.521675 82 V 0.678633 2.532032 83 V 0.712831 2.399469 84 V 0.722926 2.418485 85 V 0.740942 2.512540 86 V 0.751898 2.579599 87 V 0.775363 2.174529 88 V 0.795749 2.393718 89 V 0.798773 2.614813 90 V 0.810703 2.533082 91 V 0.828474 2.500801 92 V 0.842100 2.285775 93 V 0.854433 2.766058 94 V 0.864506 2.706415 95 V 0.880607 2.597088 96 V 0.884450 2.489197 97 V 0.885198 2.710901 98 V 0.887090 2.868390 99 V 0.898055 2.577247 100 V 0.913847 2.700571 101 V 0.937168 2.656040 102 V 0.940302 2.589403 103 V 0.951232 2.714955 104 V 1.007934 2.256291 105 V 1.014393 2.336233 106 V 1.022955 2.836218 107 V 1.027244 2.465003 108 V 1.092086 3.076091 109 V 1.099204 2.654171 110 V 1.114144 2.823568 111 V 1.149207 2.615998 112 V 1.151861 2.999921 113 V 1.189452 2.470861 114 V 1.204047 2.548149 115 V 1.251266 2.394737 116 V 1.264389 2.522622 117 V 1.367265 2.620167 118 V 1.370449 2.851767 119 V 1.398331 2.557556 120 V 1.427055 2.655231 121 V 1.432160 2.569733 122 V 1.438591 2.643760 123 V 1.475741 2.604537 124 V 1.492040 2.727367 125 V 1.526424 2.731799 126 V 1.585281 2.729110 127 V 1.639984 2.848137 128 V 1.661091 2.867840 129 V 1.720442 2.847392 130 V 1.723417 2.956394 131 V 1.758454 2.890042 132 V 1.770890 3.084043 133 V 1.794191 3.089685 134 V 1.860011 3.080349 135 V 1.877780 3.223051 136 V 1.885344 3.369072 137 V 1.908417 3.243928 138 V 1.935611 3.247706 139 V 1.958245 3.419399 140 V 1.976519 3.549600 141 V 1.978381 3.697771 142 V 1.981015 3.553325 143 V 2.000536 3.502463 144 V 2.019370 3.666397 145 V 2.041597 3.521345 146 V 2.088900 3.490923 147 V 2.120230 3.689756 148 V 2.140824 3.517893 149 V 2.160207 3.640622 150 V 2.230121 3.505977 151 V 2.254877 3.549644 152 V 2.262023 3.557636 153 V 2.279902 3.600184 154 V 2.291935 3.680132 155 V 2.309607 3.817563 156 V 2.318548 3.601905 157 V 2.371173 3.779167 158 V 2.401511 3.844984 159 V 2.434357 3.875088 160 V 2.448095 3.771427 161 V 2.451441 3.854159 162 V 2.484081 3.927515 163 V 2.522258 3.909274 164 V 2.545381 4.007314 165 V 2.598901 4.362548 166 V 2.627408 4.427881 167 V 2.645180 4.262204 168 V 2.675686 4.223212 169 V 2.692959 4.304458 170 V 2.694419 4.369065 171 V 2.736155 4.291618 172 V 2.765935 4.303062 173 V 2.803892 4.577651 174 V 2.866868 4.485899 175 V 2.879950 4.651916 176 V 2.944567 4.768121 177 V 3.105765 4.916568 178 V 3.131196 4.838741 179 V 4.006233 10.862497 180 V 4.105770 10.794579 181 V 4.127664 10.147714 182 V 4.252021 10.394669 183 V 4.268089 10.250175 184 V 4.362065 10.479348 185 V 4.370173 10.258827 186 V 4.448575 10.340564 187 V 4.489345 10.367737 188 V 4.649654 10.705343 189 V 4.874508 11.552562 Total kinetic energy from orbitals= 4.958567596944D+02 Exact polarizability: 121.187 -0.001 96.577 6.402 -0.001 86.090 Approx polarizability: 204.009 -0.004 180.118 8.213 0.001 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.7951 -6.6426 0.0004 0.0007 0.0008 1.0947 Low frequencies --- 12.4488 98.5208 123.2709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6071858 5.1133863 9.0112774 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.7950 98.5161 123.2674 Red. masses -- 6.9480 4.2689 2.4723 Frc consts -- 1.1447 0.0244 0.0221 IR Inten -- 0.4121 0.0098 10.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1369 173.0509 200.0895 Red. masses -- 4.5143 4.0368 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4434 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2448 278.3640 369.6550 Red. masses -- 6.9578 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8300 539.4756 592.9141 Red. masses -- 4.7172 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5673 0.8387 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.04 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6386 707.3887 745.7602 Red. masses -- 5.4317 1.2349 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8945 31.5979 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8882 811.9914 834.9126 Red. masses -- 1.2028 1.8121 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7276 0.0033 19.2715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.03 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.02 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1774 855.6442 875.8262 Red. masses -- 2.2466 1.4309 3.2622 Frc consts -- 0.9344 0.6172 1.4743 IR Inten -- 0.0201 0.2014 20.3620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8022 948.6984 961.8711 Red. masses -- 2.2214 3.1663 1.2944 Frc consts -- 1.1193 1.6790 0.7056 IR Inten -- 0.6093 48.4107 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.20 6 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.24 0.10 0.20 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.26 0.06 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 -0.05 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4955 1007.0855 1012.0935 Red. masses -- 1.7864 5.4127 1.7601 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9788 19.6748 7.3892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 12 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 -0.17 -0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2356 1053.6320 1071.1495 Red. masses -- 2.7683 1.9941 2.0399 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1922 5.9466 96.9314 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3119 1111.4533 1158.1977 Red. masses -- 3.1553 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1721 IR Inten -- 0.6403 0.6253 6.9886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5469 1184.7874 1206.2011 Red. masses -- 1.1408 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0003 0.0021 208.2515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 11 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 12 1 0.18 -0.02 0.36 0.30 -0.05 0.46 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 18 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1273 1236.3026 1298.8952 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0632 1.0852 IR Inten -- 0.0165 22.3140 3.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2835 1318.7133 1371.3562 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4398 1453.8258 1464.5563 Red. masses -- 1.5891 2.5663 1.3329 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7744 81.0560 4.2219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8130 1521.1446 1540.2817 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0254 1.3328 6.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5875 1583.0531 1601.7185 Red. masses -- 2.9913 1.0961 3.6475 Frc consts -- 4.2868 1.6183 5.5135 IR Inten -- 8.0778 7.1259 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.07 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4239 3020.9104 3036.3462 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5771 106.6834 72.4734 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 -0.01 -0.01 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 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1963 3069.1171 3087.3861 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.4981 7.6573 35.9223 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -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 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9217 5.7963 49.5593 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8073 3290.9061 3307.6448 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7699 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 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 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 944.857881782.045571902.37807 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00003 Z -0.01599 0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.2 (Joules/Mol) 121.69914 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.35 194.43 248.98 287.88 (Kelvin) 351.41 400.50 531.85 730.65 776.18 853.07 856.99 1017.77 1072.98 1126.40 1168.27 1201.25 1208.83 1231.08 1260.12 1330.58 1364.96 1383.92 1384.81 1448.97 1456.17 1470.77 1515.94 1541.14 1575.91 1599.13 1666.39 1704.30 1704.64 1735.45 1738.22 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.73 2107.17 2133.43 2188.59 2216.12 2243.90 2277.66 2304.51 4341.39 4346.41 4368.62 4404.37 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429586D-73 -73.366950 -168.933645 Total V=0 0.690293D+16 15.839034 36.470723 Vib (Bot) 0.909564D-87 -87.041167 -200.419693 Vib (Bot) 1 0.208378D+01 0.318852 0.734185 Vib (Bot) 2 0.165657D+01 0.219209 0.504748 Vib (Bot) 3 0.150660D+01 0.177999 0.409859 Vib (Bot) 4 0.116338D+01 0.065721 0.151329 Vib (Bot) 5 0.996497D+00 -0.001524 -0.003510 Vib (Bot) 6 0.801240D+00 -0.096237 -0.221594 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369211 Vib (Bot) 8 0.492627D+00 -0.307482 -0.708003 Vib (Bot) 9 0.321382D+00 -0.492978 -1.135124 Vib (Bot) 10 0.293829D+00 -0.531905 -1.224758 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251812D+00 -0.598923 -1.379071 Vib (V=0) 0.146156D+03 2.164817 4.984675 Vib (V=0) 1 0.264293D+01 0.422086 0.971888 Vib (V=0) 2 0.223038D+01 0.348379 0.802172 Vib (V=0) 3 0.208741D+01 0.319607 0.735922 Vib (V=0) 4 0.176627D+01 0.247058 0.568873 Vib (V=0) 5 0.161490D+01 0.208146 0.479274 Vib (V=0) 6 0.144445D+01 0.159703 0.367729 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120191D+01 0.079873 0.183914 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640675D+06 5.806637 13.370277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004180 -0.000003085 0.000005753 2 6 -0.000005459 0.000002673 -0.000001002 3 6 0.000000690 0.000000548 0.000002746 4 6 -0.000002615 0.000001032 -0.000001162 5 1 0.000000854 0.000000045 -0.000000624 6 1 0.000000768 -0.000000213 -0.000000370 7 6 0.000002415 0.000002525 -0.000004565 8 1 -0.000001590 0.000000351 0.000001403 9 6 -0.000005845 -0.000000375 -0.000002661 10 1 -0.000001476 0.000001264 0.000000383 11 1 -0.000000356 0.000000048 -0.000001773 12 1 0.000001676 0.000000424 -0.000001606 13 6 0.000000198 -0.000001050 0.000002334 14 1 -0.000000363 0.000001182 -0.000001163 15 1 0.000001020 0.000000313 0.000001322 16 6 0.000001076 0.000000281 -0.000002008 17 1 0.000001016 -0.000000803 0.000002310 18 1 -0.000001654 -0.000000609 -0.000000097 19 8 -0.000000047 0.000006769 -0.000003514 20 8 0.000000004 -0.000008113 0.000002148 21 6 0.000006895 -0.000002290 0.000002983 22 1 -0.000001048 -0.000000533 -0.000000525 23 1 -0.000000337 -0.000000383 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008113 RMS 0.000002495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007339 RMS 0.000001099 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18369 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56541 0.56534 0.16959 -0.16958 -0.14497 D63 D54 D56 R13 D33 1 0.14494 0.11839 -0.11837 -0.11435 0.11055 Angle between quadratic step and forces= 78.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007974 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 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37614 0.00000 0.00000 -0.00024 -0.00024 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37573 0.00000 0.00000 0.00017 0.00017 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44150 0.00000 0.00000 -0.00035 -0.00035 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44119 0.00000 0.00000 -0.00004 -0.00004 4.44116 R24 2.69176 0.00001 0.00000 0.00003 0.00003 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72732 0.00000 0.00000 0.00001 0.00001 1.72733 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A6 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A7 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A12 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A13 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A14 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63579 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54413 0.00000 0.00000 0.00000 0.00000 1.54413 A20 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A21 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A22 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A23 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A24 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A25 1.86432 0.00000 0.00000 -0.00003 -0.00003 1.86430 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A27 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A28 2.21851 0.00000 0.00000 0.00003 0.00003 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A32 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15566 0.00000 0.00000 0.00002 0.00002 2.15568 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A40 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87947 A41 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05547 0.00000 0.00000 0.00006 0.00006 1.05553 A54 1.82389 0.00000 0.00000 0.00009 0.00009 1.82398 A55 1.82379 0.00000 0.00000 0.00020 0.00020 1.82398 D1 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D2 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D3 0.60085 0.00000 0.00000 0.00007 0.00007 0.60092 D4 1.76006 0.00000 0.00000 -0.00013 -0.00013 1.75993 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D6 -2.78351 0.00000 0.00000 0.00001 0.00001 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D9 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.25626 0.00000 0.00000 0.00005 0.00005 -1.25621 D12 0.98648 0.00000 0.00000 0.00004 0.00004 0.98652 D13 3.02074 0.00000 0.00000 0.00006 0.00006 3.02080 D14 0.87099 0.00000 0.00000 0.00003 0.00003 0.87103 D15 3.11373 0.00000 0.00000 0.00002 0.00002 3.11376 D16 -1.13519 0.00000 0.00000 0.00005 0.00005 -1.13514 D17 2.90766 0.00000 0.00000 0.00006 0.00006 2.90771 D18 -1.13279 0.00000 0.00000 0.00004 0.00004 -1.13274 D19 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D20 -0.56902 0.00000 0.00000 -0.00019 -0.00019 -0.56921 D21 -2.74982 0.00000 0.00000 -0.00022 -0.00022 -2.75003 D22 1.53619 0.00000 0.00000 -0.00022 -0.00022 1.53598 D23 1.22229 0.00000 0.00000 -0.00010 -0.00010 1.22219 D24 -0.95851 0.00000 0.00000 -0.00013 -0.00013 -0.95864 D25 -2.95568 0.00000 0.00000 -0.00014 -0.00014 -2.95581 D26 3.01214 0.00000 0.00000 -0.00014 -0.00014 3.01200 D27 0.83134 0.00000 0.00000 -0.00016 -0.00016 0.83118 D28 -1.16583 0.00000 0.00000 -0.00017 -0.00017 -1.16600 D29 1.13887 0.00000 0.00000 -0.00004 -0.00004 1.13883 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99636 0.00000 0.00000 -0.00007 -0.00007 2.99630 D32 0.09756 0.00000 0.00000 -0.00003 -0.00003 0.09754 D33 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D34 2.78343 0.00000 0.00000 0.00007 0.00007 2.78350 D35 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D36 1.25620 0.00000 0.00000 0.00002 0.00002 1.25621 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D39 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D40 1.13512 0.00000 0.00000 0.00003 0.00003 1.13514 D41 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D42 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D43 -0.90156 0.00000 0.00000 0.00001 0.00001 -0.90154 D44 2.75019 0.00000 0.00000 -0.00015 -0.00015 2.75004 D45 -1.53581 0.00000 0.00000 -0.00016 -0.00016 -1.53597 D46 0.56936 0.00000 0.00000 -0.00015 -0.00015 0.56921 D47 0.95871 0.00000 0.00000 -0.00007 -0.00007 0.95864 D48 2.95590 0.00000 0.00000 -0.00008 -0.00008 2.95582 D49 -1.22212 0.00000 0.00000 -0.00007 -0.00007 -1.22219 D50 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D51 1.16608 0.00000 0.00000 -0.00007 -0.00007 1.16600 D52 -3.01194 0.00000 0.00000 -0.00006 -0.00006 -3.01200 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.76585 0.00000 0.00000 0.00007 0.00007 -1.76578 D55 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76578 0.00000 0.00000 0.00001 0.00001 1.76578 D57 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D58 -2.50770 0.00000 0.00000 0.00006 0.00006 -2.50765 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50760 0.00000 0.00000 0.00004 0.00004 2.50764 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.91006 0.00000 0.00000 0.00006 0.00006 -1.91000 D63 2.69574 0.00000 0.00000 0.00005 0.00005 2.69580 D64 0.09883 0.00000 0.00000 0.00010 0.00010 0.09893 D65 1.91012 0.00000 0.00000 -0.00011 -0.00011 1.91001 D66 -0.09882 0.00000 0.00000 -0.00011 -0.00011 -0.09893 D67 -2.69565 0.00000 0.00000 -0.00015 -0.00015 -2.69580 D68 -1.77113 0.00000 0.00000 -0.00011 -0.00011 -1.77124 D69 2.49236 0.00000 0.00000 -0.00013 -0.00013 2.49224 D70 0.42045 0.00000 0.00000 -0.00013 -0.00013 0.42032 D71 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D72 2.15973 0.00000 0.00000 0.00025 0.00025 2.15999 D73 -2.08944 0.00000 0.00000 0.00026 0.00026 -2.08919 D74 -2.16023 0.00000 0.00000 0.00024 0.00024 -2.15999 D75 -0.00029 0.00000 0.00000 0.00028 0.00028 0.00000 D76 2.03372 0.00000 0.00000 0.00028 0.00028 2.03401 D77 2.08894 0.00000 0.00000 0.00024 0.00024 2.08918 D78 -2.03430 0.00000 0.00000 0.00029 0.00029 -2.03401 D79 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D80 -0.45444 0.00000 0.00000 0.00001 0.00001 -0.45443 D81 1.26757 0.00000 0.00000 0.00020 0.00020 1.26777 D82 1.77146 0.00000 0.00000 -0.00022 -0.00022 1.77124 D83 -0.42007 0.00000 0.00000 -0.00025 -0.00025 -0.42031 D84 -2.49199 0.00000 0.00000 -0.00024 -0.00024 -2.49223 D85 0.45428 0.00000 0.00000 0.00015 0.00015 0.45443 D86 -1.26791 0.00000 0.00000 0.00014 0.00014 -1.26777 D87 0.15822 0.00000 0.00000 0.00017 0.00017 0.15839 D88 -1.92738 0.00000 0.00000 0.00018 0.00018 -1.92720 D89 2.24075 0.00000 0.00000 0.00017 0.00017 2.24092 D90 -0.15823 0.00000 0.00000 -0.00016 -0.00016 -0.15839 D91 1.92737 0.00000 0.00000 -0.00017 -0.00017 1.92720 D92 -2.24076 0.00000 0.00000 -0.00016 -0.00016 -2.24092 D93 0.48237 0.00000 0.00000 -0.00005 -0.00005 0.48232 D94 1.57640 0.00000 0.00000 0.00006 0.00006 1.57646 D95 -1.57642 0.00000 0.00000 -0.00004 -0.00004 -1.57646 D96 -0.48239 0.00000 0.00000 0.00007 0.00007 -0.48232 D97 2.59457 0.00000 0.00000 -0.00005 -0.00005 2.59452 D98 -2.59458 0.00000 0.00000 0.00006 0.00006 -2.59452 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.033693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3158 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3503 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4545 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2856 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9682 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2215 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.253 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6557 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7167 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5331 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9722 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2224 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2493 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6505 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7258 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5323 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4537 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.779 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2862 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4722 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8147 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1135 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2785 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9921 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8178 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4756 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8862 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.111 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9927 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2777 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4933 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6838 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7311 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6697 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6643 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5103 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7301 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4903 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6876 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6652 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2796 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6688 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5201 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8826 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8829 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3908 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7876 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8871 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7871 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4739 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.5014 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4954 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2463 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6762 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4263 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8441 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5858 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4833 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1614 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1626 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9786 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5211 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0756 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9041 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4038 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0417 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5964 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9039 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6507 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6024 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5529 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0174 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0322 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9183 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.348 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5828 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6324 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.7973 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2524 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8364 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6789 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5901 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4325 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4787 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.524 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9749 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0793 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4073 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9084 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0373 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8999 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6012 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6554 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5744 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9954 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6219 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9302 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3605 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0222 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.619 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8112 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5714 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0008 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.176 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1485 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1716 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0052 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6807 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1483 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.675 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4385 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4547 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6626 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4417 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6618 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4491 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4784 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8018 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0898 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0121 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7436 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7162 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7721 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0163 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5238 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6875 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5568 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0166 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0373 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6265 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.497 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0681 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.7806 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0281 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.646 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0655 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.4308 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3854 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0659 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.4304 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.3861 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6378 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3212 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3221 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6387 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6581 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d)|C9H12O2|EM2815|12- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1188838523,-0.7015593765,-0. 6581972217|C,-1.1770839277,-1.3640342613,0.114335099|C,-1.1751717099,1 .3650231643,0.1184147072|C,-2.1179018315,0.7061949877,-0.656093477|H,- 2.6848189409,-1.2405456073,-1.4155648268|H,-2.6830657383,1.2482302389, -1.4118597538|C,0.7394528592,-0.6936197744,-0.999281129|H,0.4591348081 ,-1.3422242854,-1.8124514761|C,0.7403107423,0.6955963879,-0.9971552521 |H,0.4608599646,1.3469943846,-1.8083886127|H,-1.0721618866,2.445265765 ,0.0260083083|H,-1.0755760227,-2.4441337896,0.0186465574|C,-0.72893183 76,0.7772803745,1.4416782793|H,0.254211443,1.1807276298,1.7079187013|H ,-1.4182344441,1.1393283515,2.2171364418|C,-0.7298621703,-0.7808968291 ,1.4392987591|H,0.2528658561,-1.1863438809,1.7040212779|H,-1.419370563 7,-1.1444963683,2.2138459261|O,1.8238802631,1.147096601,-0.2473592327| O,1.8224673695,-1.1487352691,-0.2508838184|C,2.4314858747,-0.002083165 7,0.3350280961|H,2.2639282562,-0.0036447347,1.4208421608|H,3.508247488 7,-0.0024195428,0.1201164862||Version=EM64W-G09RevD.01|State=1-A|HF=-5 00.488669|RMSD=7.283e-009|RMSF=2.495e-006|ZeroPoint=0.1939399|Thermal= 0.2032602|Dipole=0.1111288,0.0000865,-0.1023362|DipoleDeriv=-0.2339997 ,-0.0747862,0.149401,0.0497593,-0.0185869,0.0026062,0.1074466,0.235516 1,-0.0448398,0.0975212,0.0809191,-0.0370246,-0.0100733,0.1300196,0.010 8422,-0.0895084,-0.1465565,0.1429209,0.0975443,-0.0807659,-0.0373419,0 .0102862,0.1297062,-0.0108019,-0.0893558,0.1466611,0.143369,-0.2341572 ,0.0746372,0.1496456,-0.0497385,-0.0179875,-0.0027477,0.1069688,-0.235 6271,-0.0455595,0.0303228,-0.0306717,-0.0777315,-0.0580667,0.0074234,- 0.0577974,-0.1395125,-0.0860864,-0.0320135,0.0304586,0.0308568,-0.0775 578,0.0584456,0.0068685,0.0580206,-0.1392165,0.0864015,-0.0315913,0.79 33921,-0.2522279,0.0903292,-0.5461048,0.143165,0.0119661,0.4951171,0.0 83085,0.1007002,-0.0512462,0.0229422,-0.0004806,0.0118023,0.0722765,-0 .0314763,0.0055396,-0.0677503,0.0034919,0.7942394,0.2511129,0.0910769, 0.5438321,0.1424488,-0.0119592,0.4966686,-0.0835885,0.1004598,-0.05128 07,-0.0227859,-0.0005141,-0.011702,0.0720079,0.0317009,0.0055633,0.067 9585,0.003779,0.0528602,0.0264197,-0.0129865,0.0002868,-0.1443606,0.01 95353,-0.0006073,-0.0045007,0.0102421,0.0528042,-0.0266563,-0.0131028, -0.0005658,-0.1442866,-0.0199881,-0.0005987,0.0040295,0.0102009,0.1513 146,0.0680919,0.0081549,-0.0083199,-0.0196786,0.0218018,-0.0353193,0.0 252389,0.0752004,-0.0827628,-0.0860451,-0.1037359,-0.0424363,-0.002571 6,-0.0044082,-0.0326841,-0.0102884,0.0214361,-0.026707,0.0516587,0.092 9349,0.024798,0.0284713,-0.0148289,0.0969651,-0.104419,-0.1274497,0.15 11965,-0.0683169,0.0078897,0.0082039,-0.0194582,-0.0220868,-0.0353985, -0.0254713,0.075079,-0.0826148,0.0864586,-0.1034484,0.0426363,-0.00277 12,0.0044299,-0.0325092,0.0102324,0.0215105,-0.0267349,-0.0518563,0.09 27723,-0.0250166,0.0281991,0.0152136,0.0970327,0.1047945,-0.1271503,-1 .1247812,-0.1976379,-0.2065835,-0.0836379,-0.513883,0.1379821,-0.61064 02,-0.0214882,-0.39675,-1.1246351,0.1990527,-0.2061032,0.0862688,-0.51 38907,-0.13808,-0.6104675,0.0218887,-0.3970745,1.0964478,-0.0005151,0. 1214007,-0.0009465,0.5784518,-0.0002737,0.4573759,-0.0004533,0.6904305 ,-0.0124432,-0.0000932,0.0657551,0.0001304,0.0023988,0.0002753,-0.0857 832,0.0003677,-0.2020335,-0.2967387,0.0002085,0.0072506,0.0001587,0.05 6038,0.0000741,0.0329236,0.000056,0.0056415|Polar=121.5792772,-0.02330 35,96.5770673,5.2019055,0.0117833,85.6979096|PG=C01 [X(C9H12O2)]|NImag =1||0.41276434,-0.01196121,0.65385138,0.28957204,0.04487467,0.45303340 ,-0.17963113,0.04712808,-0.12166188,0.27371573,0.10715292,-0.17066824, 0.07602741,-0.14213433,0.66567064,-0.14324862,0.06449857,-0.18323202,0 .22247753,-0.00599486,0.44673211,0.01728257,-0.07147165,0.02104269,-0. 05356648,0.00667177,-0.00446141,0.27408208,-0.02004122,-0.03636241,-0. 01756940,-0.00659242,-0.00526141,-0.00458262,0.14201793,0.66524678,0.0 0385002,-0.01860143,0.00956769,-0.00447231,0.00458792,-0.00507282,0.22 290352,0.00635304,0.44678539,-0.07691610,0.01737755,-0.03526889,0.0174 0735,0.01995420,0.00393422,-0.17984575,-0.10671099,-0.14366711,0.41279 986,-0.01760176,-0.31047588,-0.03264202,0.07132897,-0.03659703,0.01845 970,-0.04674689,-0.17003040,-0.06426436,0.01144194,0.65408149,-0.03527 641,0.03206685,-0.10136944,0.02127805,0.01740213,0.00967734,-0.1219072 6,-0.07582092,-0.18365493,0.28954766,-0.04467818,0.45277553,-0.1202660 2,-0.06373325,-0.11029774,-0.00333453,-0.01237022,-0.01709531,0.005865 00,0.00081207,-0.00289890,0.00257793,-0.00201186,0.00156053,0.11992169 ,-0.06668048,-0.12532726,-0.09751371,0.00763732,0.01069992,0.01381280, 0.00192955,-0.00566506,0.00144635,-0.01860621,-0.01138890,-0.02361946, 0.07410411,0.13084957,-0.11268778,-0.10112631,-0.17914393,-0.00958777, -0.00957681,-0.00977566,-0.00297697,-0.00022952,0.00319409,0.00047116, 0.00445140,0.00192549,0.12441055,0.10451944,0.18589749,0.00260640,0.00 198799,0.00159951,0.00586076,-0.00081973,-0.00290339,-0.00332631,0.012 44114,-0.01707858,-0.12007746,0.06405097,-0.10996962,-0.00188129,0.000 09831,0.00204608,0.11970837,0.01858463,-0.01147533,0.02357781,-0.00193 688,-0.00565718,-0.00146881,-0.00758839,0.01070576,-0.01372745,0.06700 563,-0.12610305,0.09782739,-0.00010000,0.00127224,-0.00046322,-0.07445 622,0.13168156,0.00052058,-0.00449246,0.00198269,-0.00298208,0.0002073 5,0.00319045,-0.00959734,0.00965142,-0.00978736,-0.11234657,0.10144400 ,-0.17855284,0.00204644,0.00046589,-0.00057970,0.12404158,-0.10485677, 0.18527591,-0.03273794,0.03211862,-0.01218968,0.05388806,0.00708643,-0 .00758989,0.02561767,0.00546922,0.00159790,-0.00746064,-0.02865330,-0. 00962310,-0.00145616,0.00044150,0.00151476,-0.00120559,-0.00047258,0.0 0079508,0.27899220,-0.02495032,0.04204567,-0.02125139,0.07077968,-0.01 100625,-0.00962768,0.06364520,-0.00393273,-0.00596141,-0.01833463,-0.0 4377703,-0.01890246,-0.00261751,0.00020349,0.00197787,-0.00269215,-0.0 0020378,0.00181138,-0.01620570,0.67690315,0.01130530,-0.01623204,0.006 06247,-0.03577459,-0.00685296,-0.00457028,-0.01781747,-0.00382400,0.00 011341,0.00407678,0.01692900,0.00849921,0.00074096,-0.00035007,-0.0009 6822,0.00095641,-0.00001709,-0.00059428,0.23723053,0.19424781,0.439017 70,0.00271691,-0.00627262,0.00524900,-0.01381034,0.00235311,0.00700997 ,-0.00628122,0.00046260,0.00027238,0.00208540,0.00515715,0.00099084,0. 00006018,-0.00006447,-0.00046284,0.00022616,0.00012718,-0.00015436,-0. 04302549,-0.02832059,-0.06785100,0.06759620,0.00192519,-0.00178515,0.0 0145099,-0.00488266,0.00197341,0.00269512,-0.00239390,-0.00061006,0.00 011618,0.00039567,0.00215919,0.00059281,0.00012356,0.00010947,-0.00016 377,0.00018316,-0.00002557,-0.00007192,-0.04342173,-0.17043789,-0.1544 7647,0.04880065,0.17134055,-0.00401607,0.00509062,-0.00095095,0.010109 03,-0.00090382,-0.00422994,0.00514333,0.00052800,0.00005661,-0.0013508 0,-0.00526671,-0.00145351,0.00002599,0.00011409,0.00015684,-0.00025669 ,0.00001774,0.00013552,-0.08355491,-0.16136827,-0.21366411,0.08033962, 0.15509642,0.22314146,-0.00740151,0.02864300,-0.00951644,0.02553571,-0 .00551083,0.00158841,0.05381016,-0.00714896,-0.00760445,-0.03276151,-0 .03199182,-0.01226213,-0.00120146,0.00047175,0.00079423,-0.00145403,-0 .00044369,0.00151150,-0.05384502,-0.05646586,-0.00345599,0.00392559,-0 .00951308,0.00222833,0.27901256,0.01826769,-0.04384301,0.01875595,-0.0 6361311,-0.00386694,0.00594315,-0.07077081,-0.01095586,0.00962277,0.02 502096,0.04194003,0.02137749,0.00269011,-0.00020282,-0.00181084,0.0026 1791,0.00020518,-0.00197673,0.05612148,-0.32941865,-0.02280311,-0.0085 4436,-0.00772399,0.00986799,0.01599613,0.67802538,0.00410940,-0.017098 15,0.00850615,-0.01800837,0.00383601,0.00014279,-0.03599898,0.00688272 ,-0.00452454,0.01140914,0.01633208,0.00618028,0.00096495,0.00001689,-0 .00059996,0.00074969,0.00035263,-0.00097372,-0.00325863,0.02207534,-0. 08797155,0.00083741,-0.01994431,0.00651329,0.23702973,-0.19382356,0.43 785093,0.00207788,-0.00516022,0.00097513,-0.00627826,-0.00045595,0.000 27061,-0.01381022,-0.00235476,0.00700320,0.00272356,0.00625076,0.00526 683,0.00022571,-0.00012706,-0.00015464,0.00006017,0.00006585,-0.000462 61,0.00394705,0.00852958,0.00088718,-0.00123038,-0.00055271,0.00108552 ,-0.04292723,0.02835329,-0.06756128,0.06746876,-0.00039117,0.00215200, -0.00058326,0.00238509,-0.00061081,-0.00011861,0.00487212,0.00197565,- 0.00268627,-0.00191926,-0.00177017,-0.00145980,-0.00018268,-0.00002533 ,0.00007162,-0.00012358,0.00010948,0.00016421,0.00949161,-0.00777972,0 .01990136,0.00055122,0.00014619,-0.00092598,0.04350332,-0.17147622,0.1 5468961,-0.04890276,0.17239703,-0.00134510,0.00528007,-0.00143989,0.00 514954,-0.00053702,0.00005493,0.01012818,0.00091042,-0.00423793,-0.004 02992,-0.00508856,-0.00097065,-0.00025724,-0.00001786,0.00013568,0.000 02554,-0.00011428,0.00015701,0.00224536,-0.00991542,0.00654425,0.00108 825,0.00092740,-0.00079146,-0.08321013,0.16160242,-0.21271971,0.079984 48,-0.15535072,0.22221727,-0.00051811,0.00064345,-0.00777724,0.0002918 0,0.00154239,-0.00070531,-0.04312691,-0.02444225,-0.00932606,0.0017936 1,-0.02630631,0.00250579,0.00033224,-0.00161815,-0.00018129,-0.0020333 4,0.00094091,0.00317793,-0.00136815,-0.00183173,0.00122706,0.00011934, 0.00022279,-0.00015324,-0.00081907,0.00763609,0.00071033,0.00065056,-0 .00021501,-0.00006331,0.04077373,-0.00304353,0.00054866,-0.00083650,0. 00001246,0.00047111,0.00032769,-0.03252875,-0.32798931,0.02683292,0.00 148693,-0.01104258,0.00300129,0.00000925,-0.00063880,0.00017755,0.0005 4487,0.00088263,-0.00105635,-0.00026828,0.00009439,-0.00041396,0.00003 939,-0.00005531,0.00001845,-0.00082844,-0.00152423,0.00027724,0.000320 44,0.00003715,-0.00062943,0.03374430,0.34658248,-0.00452347,-0.0023764 1,0.00245519,-0.00120134,-0.00139810,-0.00078313,-0.00908373,0.0254201 7,-0.05038698,0.00012930,-0.01747597,0.00359343,-0.00021068,-0.0007436 6,0.00021772,0.00254492,-0.00021921,-0.00130903,0.00095747,0.00183959, -0.00115342,-0.00013631,-0.00018754,0.00017330,0.00068596,-0.00570933, -0.00079639,-0.00025792,-0.00001641,0.00005362,0.01041855,-0.02867618, 0.05149740,0.00182898,0.02627871,0.00258144,-0.04305215,0.02407355,-0. 00929162,0.00028843,-0.00153994,-0.00071115,-0.00051406,-0.00061734,-0 .00777751,-0.00203539,-0.00094622,0.00317658,0.00033467,0.00161736,-0. 00017684,-0.00082422,-0.00763401,0.00068399,0.00064989,0.00021450,-0.0 0006138,-0.00136456,0.00182833,0.00123279,0.00011883,-0.00022253,-0.00 015377,-0.00024981,0.00019066,0.00032413,0.04067917,-0.00150447,-0.011 12209,-0.00304930,0.03215881,-0.32790602,-0.02766268,-0.00000883,0.000 47003,-0.00032319,0.00305863,0.00053614,0.00084179,-0.00054844,0.00088 093,0.00105854,-0.00001000,-0.00064276,-0.00017982,0.00082626,-0.00152 937,-0.00028099,-0.00032065,0.00003500,0.00062952,0.00026760,0.0000954 5,0.00041576,-0.00003926,-0.00005547,-0.00001889,-0.00019126,0.0000035 5,0.00014031,-0.03335091,0.34649859,0.00014718,0.01743298,0.00363684,- 0.00902115,-0.02625028,-0.05054644,-0.00119867,0.00140367,-0.00077917, -0.00451134,0.00237593,0.00246484,0.00254364,0.00022230,-0.00130545,-0 .00020965,0.00074131,0.00021935,0.00069314,0.00570308,-0.00077842,-0.0 0025867,0.00001644,0.00005536,0.00095553,-0.00183609,-0.00115760,-0.00 013609,0.00018704,0.00017371,0.00032337,-0.00014079,0.00001111,0.01036 062,0.02955784,0.05167146,-0.00633290,0.00802775,-0.00044154,0.0066675 5,-0.00978587,0.00459125,-0.07033754,0.00934791,-0.03546776,-0.0119261 1,-0.00014180,-0.02633800,-0.00057681,0.00026040,0.00061469,0.00181149 ,-0.00318066,-0.00661536,-0.00254944,-0.00744888,0.00353276,0.00058924 ,0.00013296,-0.00066014,-0.00514486,0.00796073,0.01281978,0.00004359,0 .00011954,-0.00045786,0.00223255,-0.00123246,0.00170726,0.00079498,-0. 00056258,-0.00214617,0.57779141,0.00464309,-0.00503273,0.00198856,-0.0 0534235,-0.01651916,-0.01512425,0.00316710,-0.10706598,0.03500040,0.00 227973,0.01865615,-0.00974460,0.00006734,-0.00026520,0.00080070,-0.004 00431,-0.00086561,-0.00047289,-0.00025175,0.00041088,0.00031456,-0.000 25348,-0.00010101,0.00015575,0.00188190,0.00040731,-0.00240408,0.00028 582,-0.00020177,-0.00013262,0.00811701,-0.00865939,0.02881334,-0.00234 407,0.00072110,0.00115548,0.02443775,0.46035374,0.00101633,0.00210109, 0.00174218,0.00049763,-0.02853852,0.00416159,-0.04765469,0.04220121,-0 .16439318,-0.00818850,0.00524040,-0.01847513,0.00073923,0.00035440,-0. 00027643,-0.00099065,-0.00069404,0.00179973,0.00145813,0.00412984,-0.0 0107678,-0.00060005,-0.00005240,0.00037347,0.01219480,-0.00445118,-0.0 1403606,0.00000132,-0.00003104,0.00020021,0.00065564,-0.00145928,-0.00 003921,-0.00109249,-0.00158245,-0.00536248,-0.00735297,0.03847111,0.50 068976,0.00016731,0.00058235,0.00039402,0.00030644,0.00061250,0.000113 66,-0.00731217,-0.00283945,-0.00348926,-0.00035658,0.00224201,-0.00105 541,-0.00002803,-0.00008093,0.00002233,0.00017751,-0.00040098,-0.00064 859,-0.00041733,-0.00003565,-0.00047613,0.00006855,0.00000103,-0.00006 179,-0.00185391,-0.00021424,0.00087261,0.00011875,-0.00010776,-0.00011 635,0.00041375,0.00026196,-0.00035306,-0.00011861,0.00007144,0.0002399 2,-0.26153963,-0.08487922,-0.05518084,0.28535406,0.00071303,-0.0011531 7,0.00015978,-0.00068506,-0.00326731,0.00190745,0.01140946,0.00637380, 0.00008170,0.00069947,0.00100834,0.00328678,0.00005917,0.00011409,-0.0 0011750,0.00004540,0.00028945,0.00060637,-0.00046347,0.00048878,-0.000 61473,0.00006187,-0.00005381,0.00005156,-0.00063501,-0.00036447,-0.000 66414,0.00003046,-0.00003698,0.00006962,0.00002832,0.00036979,-0.00061 397,-0.00052290,-0.00056327,-0.00099653,-0.08403666,-0.08483084,-0.021 56745,0.08856547,0.09212912,0.00028019,0.00088303,0.00033177,0.0006967 8,-0.00083333,-0.00042291,-0.02812209,-0.01249056,-0.01061332,-0.00242 098,0.00392406,-0.00370462,-0.00004278,-0.00007771,0.00007008,-0.00043 103,-0.00090085,-0.00158705,-0.00052699,-0.00049810,0.00009848,0.00009 221,0.00002798,-0.00002792,-0.00333906,0.00003380,-0.00231102,0.000462 03,-0.00008907,-0.00023543,0.00091923,0.00016583,0.00074317,-0.0001796 0,-0.00014959,-0.00008094,-0.05117711,-0.02208416,-0.06072668,0.059589 52,0.02213419,0.06931909,0.00042641,0.00023187,0.00031036,-0.00051799, -0.00058563,-0.00048294,0.00632022,-0.00407946,-0.00914709,0.00070364, 0.00070727,-0.00118409,0.00003929,-0.00001540,-0.00001549,-0.00044055, 0.00010701,0.00055655,-0.00010058,-0.00001810,-0.00027143,-0.00000542, -0.00000700,0.00004662,-0.00105857,-0.00042672,-0.00058566,0.00008029, -0.00004411,0.00001687,0.00036270,-0.00021661,0.00066589,0.00008900,-0 .00003837,-0.00003800,-0.15231216,0.05186266,0.11172659,-0.02116972,0. 00922750,0.02233662,0.16268474,-0.00109714,0.00091420,-0.00020857,0.00 195776,-0.00323528,0.00227245,-0.00608031,0.00510360,0.00905309,-0.000 99559,-0.00138396,0.00038792,-0.00010132,0.00005209,-0.00003535,0.0003 2759,-0.00008831,-0.00044582,-0.00027685,-0.00105049,0.00061195,0.0000 4302,0.00004588,-0.00004464,-0.00081491,0.00101645,0.00186734,-0.00007 752,0.00003809,0.00000705,0.00001559,0.00012166,-0.00067027,0.00029032 ,-0.00019457,-0.00159018,0.04958208,-0.07015499,-0.05550914,-0.0072092 8,0.00379988,0.00846322,-0.05486933,0.08331884,0.00116638,-0.00264484, 0.00111318,-0.00199073,0.00031729,-0.00026480,0.01215640,-0.00731864,- 0.02764821,0.00220972,0.00447209,0.00127454,0.00013308,-0.00000538,-0. 00015376,-0.00083596,0.00018499,0.00075558,0.00050294,0.00305025,-0.00 095286,-0.00022858,-0.00009563,0.00022067,-0.00026306,-0.00191266,-0.0 0378938,0.00038194,-0.00020400,-0.00014361,-0.00017497,0.00043524,0.00 061068,0.00020549,0.00005252,-0.00009849,0.11510638,-0.06009590,-0.169 37349,-0.00421628,0.00297691,0.00641493,-0.12325917,0.05869202,0.18660 978,-0.01193014,0.00026417,-0.02632388,-0.07036698,-0.00929619,-0.0355 5444,0.00668704,0.00973136,0.00463978,-0.00635019,-0.00802563,-0.00046 841,0.00182298,0.00319647,-0.00660553,-0.00057722,-0.00026174,0.000612 83,-0.00515442,-0.00799340,0.01279178,0.00004404,-0.00011817,-0.000458 46,-0.00254090,0.00744119,0.00355669,0.00058939,-0.00013186,-0.0006608 2,0.00079882,0.00056800,-0.00214302,0.00222387,0.00121331,0.00167307,- 0.07949412,0.00023567,-0.00472165,0.00358608,-0.02596028,-0.00023648,0 .00033674,0.01877307,-0.00044405,0.57771147,-0.00221211,0.01864544,0.0 0989306,-0.00307971,-0.10681861,-0.03478208,0.00530807,-0.01666988,0.0 1505734,-0.00464431,-0.00500392,-0.00200941,0.00400337,-0.00087927,0.0 0047411,-0.00006903,-0.00026130,-0.00080159,-0.00191151,0.00039949,0.0 0243108,-0.00028602,-0.00020169,0.00013193,0.00025130,0.00041408,-0.00 031539,0.00025444,-0.00010086,-0.00015638,0.00234677,0.00071592,-0.001 13378,-0.00813611,-0.00856716,-0.02884069,-0.00031241,-0.16027452,-0.0 0549023,0.00194630,-0.01129464,0.00078222,-0.00242831,-0.01571584,0.00 083018,-0.02456731,0.46065583,-0.00820304,-0.00512013,-0.01845362,-0.0 4773290,-0.04196149,-0.16461805,0.00054772,0.02847668,0.00429441,0.001 00137,-0.00211995,0.00173009,-0.00097849,0.00068713,0.00180455,0.00073 896,-0.00035548,-0.00028037,0.01219694,0.00448259,-0.01401645,-0.00000 020,0.00002951,0.00020121,0.00145500,-0.00412895,-0.00109207,-0.000599 43,0.00005177,0.00037339,-0.00108308,0.00160246,-0.00536169,0.00063364 ,0.00143251,-0.00012297,-0.00472010,0.00523442,-0.07512721,0.00206269, -0.00665771,-0.00067415,-0.00100175,-0.02082884,0.00117338,-0.00750834 ,-0.03858085,0.50046955,-0.00036147,-0.00223909,-0.00106559,-0.0073304 8,0.00286978,-0.00348565,0.00030595,-0.00061652,0.00010869,0.00016600, -0.00058446,0.00039249,0.00017793,0.00040319,-0.00064846,-0.00002790,0 .00008104,0.00002267,-0.00185473,0.00021297,0.00087618,0.00011898,0.00 010806,-0.00011630,-0.00041678,0.00003867,-0.00047546,0.00006850,-0.00 000093,-0.00006183,-0.00011806,-0.00007259,0.00024079,0.00041366,-0.00 026090,-0.00035306,0.00361525,-0.00196966,0.00206356,0.00198816,-0.000 01026,0.00019824,0.00076622,0.00001010,-0.00049098,-0.26136655,0.08526 682,-0.05483833,0.28517770,-0.00069071,0.00103443,-0.00327070,-0.01130 588,0.00634724,-0.00002066,0.00067909,-0.00326089,-0.00191521,-0.00071 560,-0.00114852,-0.00016429,-0.00004365,0.00028805,-0.00059990,-0.0000 5885,0.00011345,0.00011753,0.00064735,-0.00036657,0.00066873,-0.000032 08,-0.00003718,-0.00006885,0.00046616,0.00048443,0.00061664,-0.0000622 8,-0.00005352,-0.00005159,0.00052255,-0.00056715,0.00099398,-0.0000306 9,0.00036858,0.00061332,0.02594518,-0.01134023,0.00661162,0.00000974,0 .00186025,0.00022522,0.00052572,-0.00404011,0.00048649,0.08440936,-0.0 8517109,0.02153508,-0.08898550,0.09247794,-0.00242921,-0.00390572,-0.0 0372563,-0.02814322,0.01257491,-0.01057049,0.00069979,0.00082390,-0.00 042609,0.00027703,-0.00088798,0.00032880,-0.00042935,0.00090692,-0.001 58650,-0.00004283,0.00007790,0.00007063,-0.00333741,-0.00002322,-0.002 31290,0.00046238,0.00008927,-0.00023565,-0.00052446,0.00049928,0.00010 265,0.00009185,-0.00002810,-0.00002805,-0.00017786,0.00014845,-0.00007 746,0.00091915,-0.00016816,0.00074410,-0.00015822,-0.00081632,-0.00065 770,0.00019773,-0.00022310,0.00125103,-0.00006565,-0.00057688,-0.00000 668,-0.05083751,0.02204939,-0.06056050,0.05923010,-0.02210990,0.069154 83,0.00070355,-0.00070850,-0.00118477,0.00633420,0.00410889,-0.0091553 7,-0.00052029,0.00058451,-0.00048495,0.00042816,-0.00023038,0.00031026 ,-0.00044163,-0.00010818,0.00055700,0.00003957,0.00001544,-0.00001553, -0.00105777,0.00043120,-0.00058625,0.00008042,0.00004404,0.00001696,-0 .00009995,0.00001754,-0.00027232,-0.00000549,0.00000697,0.00004677,0.0 0008882,0.00003818,-0.00003616,0.00036326,0.00021425,0.00066757,0.0003 1655,0.00241372,-0.00096998,0.00076464,-0.00053132,-0.00006660,0.00233 668,0.00022832,-0.00063147,-0.15236814,-0.05209262,0.11162996,-0.02116 823,-0.00926722,0.02230599,0.16274664,0.00098610,-0.00137099,-0.000394 66,0.00604022,0.00509667,-0.00894331,-0.00195599,-0.00322881,-0.002282 03,0.00109396,0.00090493,0.00020774,-0.00032469,-0.00008839,0.00044255 ,0.00010098,0.00005182,0.00003600,0.00081853,0.00101494,-0.00185216,0. 00007621,0.00003730,-0.00000647,0.00027462,-0.00103981,-0.00061188,-0. 00004229,0.00004553,0.00004404,-0.00029128,-0.00019906,0.00159082,-0.0 0001517,0.00012101,0.00066779,-0.01878078,-0.01575701,0.02078608,-0.00 001513,-0.00403652,0.00056383,-0.00022703,0.00140439,0.00086305,-0.049 82364,-0.07038845,0.05569287,0.00724946,0.00383757,-0.00849905,0.05513 426,0.08354769,0.00220713,-0.00448421,0.00125953,0.01217530,0.00740491 ,-0.02765285,-0.00199777,-0.00032396,-0.00027235,0.00117347,0.00264315 ,0.00112192,-0.00083750,-0.00018618,0.00075626,0.00013341,0.00000582,- 0.00015360,-0.00025778,0.00192817,-0.00378858,0.00038215,0.00020393,-0 .00014289,0.00050036,-0.00305132,-0.00096442,-0.00022859,0.00009538,0. 00022110,0.00020462,-0.00005323,-0.00009374,-0.00017575,-0.00043663,0. 00061177,-0.00050224,-0.00088118,0.00123571,-0.00049154,-0.00049732,-0 .00000733,-0.00063317,-0.00086443,0.00227180,0.11502137,0.06027584,-0. 16908410,-0.00418937,-0.00297712,0.00637453,-0.12315631,-0.05887879,0. 18631843,-0.00617200,-0.00326281,0.00150513,-0.00189820,0.00232269,-0. 00291043,-0.00989130,-0.00233220,-0.00188929,0.00217013,-0.00108436,0. 00214502,0.00034397,-0.00010420,-0.00007958,-0.00017989,0.00025385,-0. 00031567,-0.03848127,-0.02285676,-0.02458015,0.00373101,0.00001909,-0. 00109521,-0.13865863,-0.07575180,-0.09597915,-0.01509979,-0.00640593,- 0.00725046,0.00007025,0.00094179,0.00024995,0.00012280,-0.00014051,0.0 0014397,-0.00222024,-0.00070019,-0.00376126,0.00101932,0.00070791,0.00 013911,0.00112020,0.00034624,0.00015626,-0.00098570,-0.00015790,-0.000 38278,0.00054946,-0.00066554,0.00061962,0.00029855,-0.00010061,0.00052 116,0.29139292,-0.00114607,0.00297978,-0.00158022,0.00476909,-0.000095 58,-0.00103352,0.00521528,0.00129152,-0.00105025,-0.00183829,-0.002502 81,-0.00204228,-0.00037482,0.00000142,0.00024116,-0.00041638,0.0000577 2,0.00018902,-0.02410671,-0.04290679,-0.01421070,0.00095792,-0.0033278 2,0.00185407,-0.04244229,-0.10962839,-0.00723221,0.01728699,0.01093413 ,0.00733583,-0.00118225,0.00075467,0.00062486,-0.00010972,0.00027090,0 .00031204,-0.00090400,0.00002334,-0.00011884,0.00034285,-0.00034836,0. 00137806,0.00042207,0.00000535,0.00037958,0.00008896,-0.00059416,0.000 54868,-0.00001836,0.00015665,-0.00029065,-0.00019929,0.00039906,0.0003 3161,0.02608139,0.35035068,-0.00384199,0.00175135,-0.00144543,0.004736 22,0.00110171,-0.00172701,0.00352332,0.00042064,-0.00183193,0.00095646 ,-0.00198875,0.00043005,0.00000617,-0.00008230,0.00017902,-0.00012981, 0.00005898,0.00003563,-0.03682299,-0.02894505,-0.00331469,-0.00068764, -0.00163312,0.00229711,-0.08106122,-0.03220424,-0.10032549,-0.02114945 ,-0.01279969,-0.01045552,-0.00040997,0.00039327,0.00050364,-0.00004648 ,0.00013975,0.00035548,-0.00207465,-0.00051646,-0.00107563,0.00148066, 0.00099681,0.00160994,0.00096484,-0.00038137,0.00168846,-0.00140597,-0 .00009604,0.00028463,0.00046101,-0.00062050,0.00030526,0.00010017,0.00 029409,0.00055798,0.17860163,-0.01653683,0.21033777,0.00217359,0.00107 688,0.00214803,-0.00988454,0.00234972,-0.00187735,-0.00190348,-0.00231 199,-0.00291762,-0.00616971,0.00326761,0.00151565,-0.00017999,-0.00025 270,-0.00031640,0.00034431,0.00010402,-0.00007929,-0.13851924,0.076079 42,-0.09574158,-0.01511363,0.00646051,-0.00723875,-0.03842525,0.022933 36,-0.02449188,0.00372980,-0.00002498,-0.00109740,0.00012305,0.0001403 3,0.00014413,0.00006910,-0.00094197,0.00024727,-0.00098591,0.00015936, -0.00038256,0.00055007,0.00066331,0.00062255,0.00029887,0.00009911,0.0 0052107,-0.00222258,0.00071424,-0.00375990,0.00101954,-0.00071046,0.00 013464,0.00111988,-0.00034817,0.00015481,0.02305426,-0.01484390,0.0141 9172,0.29132721,0.00182848,-0.00251916,0.00203012,-0.00521050,0.001294 12,0.00106241,-0.00478264,-0.00008601,0.00104267,0.00117020,0.00297467 ,0.00159198,0.00041697,0.00005824,-0.00018849,0.00037440,0.00000121,-0 .00024165,0.04272837,-0.10989988,0.00732419,-0.01719045,0.01093148,-0. 00726259,0.02421696,-0.04309858,0.01411971,-0.00096444,-0.00332596,-0. 00186957,0.00011015,0.00027207,-0.00031260,0.00118408,0.00075692,-0.00 062438,-0.00008413,-0.00059293,-0.00055070,0.00001634,0.00015301,0.000 28944,0.00019919,0.00040072,-0.00033267,0.00091323,0.00001946,0.000126 76,-0.00034907,-0.00034021,-0.00138439,-0.00042662,0.00000626,-0.00038 497,0.01469825,-0.05885273,0.01042827,-0.02656845,0.35030709,0.0009653 1,0.00197917,0.00044237,0.00350616,-0.00041732,-0.00183228,0.00472254, -0.00110352,-0.00172805,-0.00384284,-0.00173320,-0.00144688,-0.0001287 4,-0.00005881,0.00003486,0.00000747,0.00008179,0.00017859,-0.08089869, 0.03227531,-0.10020528,-0.02118462,0.01289083,-0.01043828,-0.03671642, 0.02887274,-0.00318054,-0.00068845,0.00161678,0.00229613,-0.00004660,- 0.00013993,0.00035435,-0.00040713,-0.00039187,0.00050097,-0.00140561,0 .00009513,0.00028219,0.00046210,0.00061953,0.00030869,0.00010058,-0.00 029490,0.00055593,-0.00207027,0.00052242,-0.00107349,0.00147895,-0.001 00461,0.00160268,0.00096445,0.00037511,0.00168843,0.01422444,-0.010650 53,0.00766840,0.17854056,0.01673654,0.21043866,-0.00003497,0.00034394, 0.00001979,-0.00089887,-0.00030512,-0.00025636,-0.00090041,0.00030766, -0.00025326,-0.00003013,-0.00034590,0.00001910,0.00007359,0.00009052,0 .00010145,0.00007324,-0.00009093,0.00010105,-0.03267310,-0.02017901,-0 .02979610,-0.00153840,0.00220434,0.00024867,-0.03258843,0.02032002,-0. 02970620,-0.00154706,-0.00220641,0.00023935,0.00014109,-0.00009203,-0. 00017646,0.00014097,0.00009220,-0.00017630,0.00005417,0.00027330,0.000 26675,-0.00138397,0.00010621,0.00124684,0.00012945,-0.00003437,-0.0002 3699,0.00005382,-0.00027337,0.00026580,-0.00138683,-0.00010932,0.00124 999,0.00012981,0.00003446,-0.00023689,-0.10543843,0.01474191,-0.028238 55,-0.10548102,-0.01468582,-0.02832616,0.64602991,-0.00380529,-0.00139 119,-0.00018262,0.00113210,0.00019384,-0.00149427,-0.00112942,0.000189 20,0.00148977,0.00380067,-0.00139805,0.00018010,0.00016531,-0.00003305 ,0.00010292,-0.00016513,-0.00003197,-0.00010309,-0.04883507,0.00874833 ,-0.02299012,0.00483533,-0.00313980,0.00268649,0.04895394,0.00854857,0 .02312741,-0.00482405,-0.00311625,-0.00269360,0.00026043,-0.00021415,0 .00008794,-0.00026045,-0.00021324,-0.00008722,0.00023058,0.00082474,0. 00000387,0.00094263,-0.00027420,-0.00189412,-0.00024136,-0.00036616,-0 .00001355,-0.00023616,0.00082708,-0.00000431,-0.00094267,-0.00028487,0 .00189178,0.00024301,-0.00036631,0.00001447,0.02339086,-0.13651977,0.0 3896174,-0.02332105,-0.13627259,-0.03902798,-0.00017466,0.36027736,0.0 0141503,-0.00126790,-0.00014379,-0.00146547,-0.00030887,0.00172781,-0. 00146830,0.00030681,0.00173421,0.00142919,0.00126175,-0.00013967,-0.00 005392,0.00014976,-0.00005400,-0.00005464,-0.00014961,-0.00005477,-0.0 2245189,-0.01337138,-0.02474278,-0.00434112,0.00217295,-0.00096229,-0. 02228607,0.01350074,-0.02463210,-0.00435914,-0.00217387,-0.00097735,0. 00000956,0.00004379,-0.00046674,0.00000892,-0.00004294,-0.00046724,0.0 0243540,0.00051295,0.00084308,0.00007067,-0.00205283,0.00012703,-0.000 75672,0.00003412,-0.00057607,0.00243462,-0.00051605,0.00084089,0.00007 038,0.00205188,0.00013988,-0.00075593,-0.00003254,-0.00057597,-0.03221 830,0.02265527,-0.10105216,-0.03231339,-0.02271744,-0.10123729,-0.0056 4836,-0.00039457,0.61569913,0.00015361,-0.00038538,0.00033547,-0.00012 069,-0.00006588,-0.00051374,-0.00012049,0.00006729,-0.00051319,0.00015 337,0.00038436,0.00033626,0.00000661,-0.00000967,0.00003262,0.00000668 ,0.00000955,0.00003262,0.00085349,-0.00131046,-0.00003897,-0.00062448, 0.00019024,-0.00037276,0.00084606,0.00130492,-0.00003318,-0.00062328,- 0.00018739,-0.00037236,0.00004173,-0.00005919,0.00001731,0.00004182,0. 00005910,0.00001750,-0.00047198,-0.00009063,0.00019668,-0.00039919,0.0 0053947,0.00009217,-0.00000034,-0.00008882,0.00011762,-0.00047243,0.00 009078,0.00019733,-0.00040079,-0.00053978,0.00009039,-0.00000017,0.000 08843,0.00011804,0.00498895,0.00602698,-0.02258150,0.00496810,-0.00597 455,-0.02264128,-0.07327128,-0.00007240,0.05871491,0.06939380,0.000529 71,0.00015394,0.00020702,-0.00004438,-0.00020944,-0.00004291,0.0000419 1,-0.00020932,0.00004304,-0.00052845,0.00015692,-0.00020647,-0.0000350 0,-0.00000832,0.00002421,0.00003482,-0.00000838,-0.00002437,0.00749283 ,-0.00379171,-0.00141129,-0.00122008,0.00075561,-0.00078840,-0.0075065 4,-0.00379527,0.00139781,0.00122327,0.00075272,0.00079261,-0.00001238, 0.00002598,0.00000985,0.00001246,0.00002586,-0.00001025,0.00053525,0.0 0022993,0.00004409,0.00021129,-0.00036455,0.00004444,-0.00007654,-0.00 000674,-0.00012468,-0.00053187,0.00023014,-0.00004190,-0.00021278,-0.0 0036149,-0.00004621,0.00007511,-0.00000712,0.00012380,0.01061557,-0.00 890928,0.03433854,-0.01061016,-0.00874053,-0.03430167,-0.00005999,-0.0 4508425,0.00033628,0.00006434,0.06224367,-0.00048258,0.00078956,-0.000 21270,0.00086774,0.00010487,-0.00008329,0.00086785,-0.00010663,-0.0000 8385,-0.00048550,-0.00078767,-0.00021566,0.00004370,-0.00002685,0.0000 3826,0.00004385,0.00002664,0.00003826,0.00257688,-0.00233538,0.0007624 3,-0.00043061,0.00026178,-0.00046647,0.00255648,0.00231851,0.00077369, -0.00042722,-0.00025764,-0.00046498,-0.00004749,-0.00000690,0.00016333 ,-0.00004747,0.00000654,0.00016334,-0.00080301,-0.00014924,-0.00046820 ,0.00039873,0.00065976,0.00008583,0.00046262,0.00004766,0.00021770,-0. 00080478,0.00015263,-0.00046782,0.00039758,-0.00066195,0.00008382,0.00 046285,-0.00004892,0.00021782,-0.00724281,0.01406358,-0.01140806,-0.00 729250,-0.01404546,-0.01155595,0.05066655,0.00034136,-0.28828837,-0.04 502214,-0.00036397,0.31733364,-0.00059927,0.00049036,-0.00000497,0.000 68301,0.00023179,-0.00045380,0.00068346,-0.00023154,-0.00045451,-0.000 60074,-0.00048923,-0.00000655,-0.00004580,-0.00001947,-0.00002470,-0.0 0004576,0.00001959,-0.00002461,-0.00056738,-0.00078328,0.00208072,-0.0 0038255,-0.00013653,0.00015239,-0.00056840,0.00077261,0.00207859,-0.00 038115,0.00013648,0.00015222,-0.00000059,0.00004333,0.00003648,-0.0000 0064,-0.00004344,0.00003633,-0.00002508,0.00001120,0.00007901,0.000064 48,-0.00001209,-0.00013277,-0.00008912,-0.00002779,0.00011496,-0.00002 489,-0.00001138,0.00007891,0.00006448,0.00001240,-0.00013291,-0.000089 07,0.00002757,0.00011508,-0.00983635,0.01164862,-0.00657196,-0.0098924 3,-0.01161995,-0.00661575,-0.28965316,0.00005284,0.06158456,-0.0049491 2,0.00000161,0.00374127,0.31625608,0.00049463,0.00020111,0.00011696,-0 .00050229,-0.00002772,-0.00008305,0.00050009,-0.00002823,0.00008441,-0 .00049220,0.00020444,-0.00011642,-0.00000782,-0.00000711,-0.00003039,0 .00000780,-0.00000727,0.00003031,0.00162475,-0.00420828,0.00390100,-0. 00096086,-0.00003481,0.00039310,-0.00162525,-0.00419865,-0.00391348,0. 00096239,-0.00003492,-0.00039352,-0.00004014,0.00000991,0.00001258,0.0 0004010,0.00000987,-0.00001282,-0.00010991,0.00003418,0.00010154,-0.00 002326,0.00000161,0.00010217,-0.00000935,0.00001528,0.00000734,0.00011 145,0.00003396,-0.00010083,0.00002268,0.00000325,-0.00010211,0.0000087 1,0.00001530,-0.00000775,0.03418514,-0.00353952,0.00691920,-0.03411403 ,-0.00344667,-0.00694102,0.00004238,-0.05090328,0.00000171,-0.00004133 ,0.00692163,0.00001772,-0.00007370,0.05898591,-0.00050061,0.00060163,- 0.00001607,0.00054781,0.00000885,-0.00030506,0.00054934,-0.00000889,-0 .00030510,-0.00050306,-0.00060021,-0.00001819,0.00001540,-0.00001398,0 .00003326,0.00001544,0.00001383,0.00003338,-0.00125719,-0.00132147,-0. 00098735,-0.00038823,0.00005354,0.00003865,-0.00126088,0.00131315,-0.0 0099524,-0.00038527,-0.00005329,0.00003726,-0.00000567,-0.00001165,0.0 0009084,-0.00000556,0.00001141,0.00009086,-0.00048680,-0.00012071,-0.0 0023974,0.00018462,0.00045481,0.00003132,0.00025361,0.00001359,0.00010 070,-0.00048651,0.00012229,-0.00023961,0.00018439,-0.00045521,0.000029 43,0.00025367,-0.00001417,0.00010058,-0.02060124,0.00483226,0.00638255 ,-0.02071181,-0.00483717,0.00634580,0.06862629,-0.00000240,-0.07674143 ,0.03179021,0.00000044,-0.00616278,-0.05582797,0.00001333,0.07269594|| -0.00000418,0.00000309,-0.00000575,0.00000546,-0.00000267,0.00000100,- 0.00000069,-0.00000055,-0.00000275,0.00000262,-0.00000103,0.00000116,- 0.00000085,-0.00000004,0.00000062,-0.00000077,0.00000021,0.00000037,-0 .00000241,-0.00000252,0.00000456,0.00000159,-0.00000035,-0.00000140,0. 00000585,0.00000038,0.00000266,0.00000148,-0.00000126,-0.00000038,0.00 000036,-0.00000005,0.00000177,-0.00000168,-0.00000042,0.00000161,-0.00 000020,0.00000105,-0.00000233,0.00000036,-0.00000118,0.00000116,-0.000 00102,-0.00000031,-0.00000132,-0.00000108,-0.00000028,0.00000201,-0.00 000102,0.00000080,-0.00000231,0.00000165,0.00000061,0.00000010,0.00000 005,-0.00000677,0.00000351,0.,0.00000811,-0.00000215,-0.00000689,0.000 00229,-0.00000298,0.00000105,0.00000053,0.00000053,0.00000034,0.000000 38,0.00000031|||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 43 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:27:22 2018.